Gaussian 16 GINC-CIBELES2-176 PAULAPLA Optimization bitertanol_RR CONF66 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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508756/Gau-32280.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508756/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/gas/CONF66/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 CONF66 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 1.393 0.9675 1.3945 1.3592 1.3382 1.447 1.3414 1.31 1.3067 1.3479 1.5537 1.5306 1.5303 1.5332 1.5392 1.0984 1.0942 1.0933 1.0923 1.091 1.0898 1.0901 1.0917 1.0891 1.0914 1.0926 1.3892 1.3903 1.0791 1.387 1.0818 1.3811 1.0819 1.0784 1.3906 1.3954 1.4749 1.0827 1.0827 1.3945 1.3944 1.3856 1.0829 1.3857 1.0829 1.387 1.0822 1.387 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 48 109.0114 120.1661 121.0606 109.2177 129.7217 103.0143 102.7965 110.6159 113.7507 106.34 109.4525 108.3206 108.1585 112.8708 112.1232 106.3528 115.3853 105.5167 103.4621 110.2695 106.7174 111.7616 113.3211 106.0849 108.7653 111.9253 112.6675 110.3014 108.0934 107.0724 106.4782 111.8203 113.4758 109.453 108.2163 106.9805 106.5658 111.4658 110.4979 111.5139 107.9594 107.7426 107.4906 124.7405 115.9227 119.3038 110.3593 123.2412 126.3992 119.8236 121.87 118.3011 120.2122 119.0952 120.6872 114.61 121.8525 123.5373 117.5697 121.2371 121.193 121.6699 118.7195 119.5984 121.4182 118.9279 119.6444 120.8422 120.8291 118.3287 120.8746 119.5769 119.5277 120.8516 119.6157 119.5148 120.2214 119.6865 120.0891 120.2435 119.6777 120.0765 119.4799 120.2585 120.2615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87.6378 -44.7187 -157.1257 64.5139 -172.012 -53.2247 27.5131 -154.5962 179.6384 -0.3783 69.255 -50.2915 -169.5594 -110.7245 129.729 10.4611 0.5167 -179.6831 -179.5019 0.2983 0.1315 -179.7461 -0.404 179.8035 0.1677 -179.9571 -179.6943 -48.9582 64.5684 -56.0339 74.7022 -171.7712 62.9013 -166.3626 -52.836 -48.8955 73.1715 -167.9955 -174.998 -52.9309 65.902 67.2848 -170.6481 -51.8152 53.985 -68.7673 172.3472 178.2749 55.5227 -63.3629 -63.9064 173.3413 54.4557 -59.4294 -179.4773 61.0336 -178.3495 61.6026 -57.8865 63.109 -56.9389 -176.428 -57.4415 64.1181 -178.1641 171.4652 -66.9752 50.7426 56.7526 178.3122 -63.97 177.8025 -1.347 -0.0221 -179.1716 -177.5867 1.571 0.4257 179.5834 -0.2006 178.5222 178.9791 -2.2981 -0.6213 178.2543 -179.7655 -0.8899 0.0185 -178.6933 -179.8394 1.4488 0.393 -178.4747 -179.7491 1.3832 41.7337 -138.3773 -138.119 41.77 179.9779 1.6443 0.0862 -178.2475 -179.8052 1.7388 0.0866 -178.3695 -0.1814 -179.5442 178.1531 -1.2097 -0.1651 -179.6154 178.2924 -1.1578 0.1021 -179.8636 179.4623 -0.5033 0.0695 -179.9649 179.5175 -0.5168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2144.5928948854 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= 1.18D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 8.86D-07 NBFU= 685 Berny optimization. local minimum Step number 23 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00316 0.00338 0.00367 0.00378 0.00465 0.00490 0.00773 0.01082 0.01207 0.01456 0.01830 0.01858 0.01976 0.02175 0.02184 0.02218 0.02227 0.02232 0.02246 0.02251 0.02254 0.02261 0.02264 0.02270 0.02272 0.02283 0.02287 0.02301 0.02437 0.02588 0.02623 0.04141 0.04508 0.04586 0.05118 0.05292 0.05307 0.05345 0.05530 0.05579 0.05610 0.05663 0.05851 0.06213 0.06672 0.07235 0.07771 0.09007 0.14634 0.14697 0.15227 0.15459 0.15874 0.15985 0.15990 0.15996 0.15997 0.15999 0.15999 0.16000 0.16000 0.16001 0.16002 0.16012 0.16018 0.16046 0.16063 0.16086 0.16136 0.16348 0.16445 0.18392 0.20060 0.21456 0.21992 0.22001 0.22395 0.23024 0.23366 0.23741 0.23933 0.24274 0.24922 0.25175 0.25508 0.27096 0.29376 0.29512 0.29780 0.30012 0.32116 0.32987 0.33751 0.34426 0.34501 0.34551 0.34614 0.34646 0.34700 0.34804 0.34838 0.34961 0.35303 0.35590 0.35644 0.35655 0.35676 0.35699 0.35737 0.35744 0.35762 0.35770 0.35984 0.36168 0.36393 0.37839 0.39675 0.42855 0.43079 0.43206 0.43319 0.45713 0.46512 0.46903 0.47246 0.47416 0.47772 0.47900 0.48310 0.49262 0.49568 0.52312 0.53173 0.54295 0.55433 0.56909 0.63694 0.69266 -5.25978572e-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 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 2.67318 1.83374 2.68078 2.62219 2.57074 2.76140 2.55544 2.49780 2.49344 2.57282 2.95437 2.90996 2.90834 2.91425 2.91124 2.07100 2.06553 2.07014 2.06754 2.06606 2.06263 2.06297 2.06693 2.06158 2.06686 2.06897 2.63181 2.62920 2.03903 2.62988 2.04894 2.62894 2.04676 2.03924 2.65083 2.65058 2.80424 2.04835 2.04805 2.65030 2.65048 2.63142 2.04895 2.63133 2.04896 2.63474 2.04911 2.63479 2.04907 2.04850 1.89614 2.00508 2.12704 1.90470 2.24900 1.79430 1.79576 1.93109 1.96547 1.85328 1.91711 1.89823 1.89628 1.95816 1.95532 1.84828 2.01710 1.86044 1.80677 1.92765 1.87549 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1.86624 1.93617 1.96448 1.91335 1.89011 1.88251 1.87443 1.93105 1.92579 1.93925 1.89658 1.88612 1.88359 2.09876 2.08166 2.10258 1.92757 2.14296 2.21265 2.08703 2.08603 2.11011 2.08633 2.07617 2.12067 2.00225 2.12577 2.15517 2.06221 2.11044 2.11054 2.11322 2.08389 2.08595 2.11496 2.08258 2.08547 2.11018 2.10780 2.06521 2.10916 2.08522 2.08848 2.10908 2.08510 2.08871 2.09854 2.08909 2.09551 2.09860 2.08889 2.09566 2.08578 2.09870 2.09871 1.60706 -0.69531 -2.65317 1.08061 -3.02703 -0.93858 1.40908 -1.75309 -3.09020 -0.01745 1.25254 -0.85841 -2.96169 -1.80550 2.36674 0.26346 0.01909 -3.12039 3.08559 -0.05389 0.01081 -3.13005 -0.01159 3.12778 0.00017 3.14102 3.11998 -0.89217 1.10440 -1.01018 1.26084 -3.02577 1.06306 -2.94910 -0.95253 -0.86189 1.26540 -2.94065 -3.04259 -0.91529 1.16184 1.16734 -2.98855 -0.91142 0.93476 -1.18622 3.01196 3.09555 0.97457 -1.11044 -1.11319 3.04903 0.96402 -1.01187 -3.11134 1.08331 -3.09052 1.09319 -0.99534 1.10636 -0.99311 -3.08165 -1.07526 1.06458 3.12082 2.93554 -1.20780 0.84844 0.90838 3.04822 -1.17872 3.12801 -0.00914 0.00724 -3.12992 -3.12567 0.00892 -0.00469 3.12989 -0.00217 3.12186 3.13492 -0.02423 -0.00299 3.11861 -3.13739 -0.01579 -0.00526 -3.12927 3.13731 0.01330 0.00787 -3.11370 -3.13471 0.02691 0.72809 -2.41254 -2.41249 0.73006 -3.14001 0.02866 0.00065 -3.11387 3.14066 0.02470 0.00000 -3.11596 -0.00065 -3.13176 3.11382 -0.01729 -0.00065 -3.13263 3.11526 -0.01672 -0.00001 -3.14097 3.13106 -0.00990 0.00065 -3.14157 3.13259 -0.00963 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.000520 0.000144 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.595232e-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 1.4146 0.9704 1.4186 1.3876 1.3604 1.4613 1.3523 1.3218 1.3195 1.3615 1.5634 1.5399 1.539 1.5422 1.5406 1.0959 1.093 1.0955 1.0941 1.0933 1.0915 1.0917 1.0938 1.0909 1.0937 1.0949 1.3927 1.3913 1.079 1.3917 1.0843 1.3912 1.0831 1.0791 1.4028 1.4026 1.4839 1.0839 1.0838 1.4025 1.4026 1.3925 1.0843 1.3924 1.0843 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 48 108.6405 114.8827 121.8702 109.1311 128.8584 102.8061 102.8897 110.6436 112.613 106.1851 109.8425 108.7608 108.6488 112.1943 112.0317 105.8986 115.5714 106.5952 103.5203 110.4459 107.4576 109.8737 113.7912 105.2639 109.9956 111.5117 112.3939 109.987 108.34 107.4532 106.9287 110.9355 112.5558 109.6256 108.2954 107.8594 107.3975 110.641 110.3397 111.1114 108.6666 108.0659 107.9221 120.2483 119.2721 120.469 110.4417 122.783 126.7751 119.5784 119.5205 120.9007 119.5376 118.9555 121.5056 114.7201 121.7978 123.4821 118.1555 120.9205 120.9239 121.0783 119.3972 119.5169 121.179 119.3226 119.4885 120.9042 120.7683 118.3275 120.8462 119.4745 119.6612 120.8417 119.4678 119.6743 120.2373 119.696 120.064 120.2412 119.6843 120.0722 119.5062 120.2467 120.2471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 92.0665 -39.846 -152.025 61.9062 -173.444 -53.7849 80.7346 -100.4423 -177.0545 -1.0038 71.7674 -49.181 -169.6903 -103.4393 135.6124 15.103 1.0976 -178.784 176.7899 -3.0918 0.6221 -179.337 -0.6664 179.2093 0.0095 179.9678 178.766 -51.117 63.2794 -57.8768 72.2401 -173.3635 60.9123 -168.9708 -54.5744 -49.3874 72.497 -168.4917 -174.3313 -52.4468 66.5645 66.8791 -171.2365 -52.2252 53.5576 -67.9659 172.5722 177.3597 55.8363 -63.6257 -63.7818 174.6948 55.2329 -57.9793 -178.2707 62.0646 -177.0762 62.6324 -57.0323 63.3874 -56.9041 -176.5688 -61.611 60.9941 178.8076 168.1937 -69.2012 48.6124 52.0449 174.65 -67.5365 179.2235 -0.5232 0.4146 -179.3321 -179.0889 0.5092 -0.2684 179.3297 -0.1247 178.8683 179.6184 -1.3886 -0.1714 178.6834 -179.759 -0.9042 -0.3006 -179.2924 179.7556 0.7638 0.45 -178.4029 -179.6062 1.5409 41.7146 -138.2312 -138.2276 41.8265 -179.91 1.6416 0.0372 -178.4112 179.9475 1.4162 0.0003 -178.531 -0.0374 -179.4366 178.4081 -0.9911 -0.0376 -179.4865 178.4907 -0.9582 -0.0003 -179.9641 179.3966 -0.5672 0.0375 -179.9987 179.4842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0539469581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.769418 0.000000 2.980873 2.331599 0.000000 2.817455 2.971530 1.338193 0.000000 4.856352 4.337144 2.174055 2.236866 0.000000 2.456984 3.775567 3.161425 3.645098 4.773198 0.000000 1.393010 2.355502 2.495231 2.964143 4.539430 1.553693 0.000000 2.434019 1.394472 1.446978 2.425405 3.587289 2.614080 1.539172 0.000000 3.783500 4.218286 3.621545 4.504022 5.058042 1.530569 2.535986 2.990968 0.000000 2.992070 4.546084 3.147954 3.266732 4.125352 1.530350 2.582867 3.297917 2.498942 0.000000 2.911098 4.790514 4.582969 4.872883 6.225487 1.533202 2.470835 3.882029 2.483672 2.480955 0.000000 4.092000 1.359153 2.915568 3.630100 4.479238 4.960610 3.651861 2.386766 5.156750 5.640803 6.074400 0.000000 4.279716 3.391177 1.341420 2.184467 1.306701 3.976762 3.662691 2.524675 4.058995 3.713365 5.491174 3.564443 0.000000 5.087564 2.434938 3.266516 4.268407 4.444312 5.384409 4.350940 2.906288 5.202214 6.029708 6.633847 1.389154 3.420055 0.000000 4.764050 2.330733 3.959891 4.322412 5.308157 6.094192 4.661367 3.585658 6.455395 6.722010 7.090927 1.390288 4.627327 2.398580 0.000000 4.074733 4.066819 2.072741 1.309955 1.347939 4.542080 4.138747 3.463016 5.224256 3.827881 5.841585 4.443235 2.074765 4.813597 5.087264 0.000000 6.861781 4.163922 5.232742 5.870077 5.989265 7.655379 6.439647 5.067857 7.606610 8.234720 8.833928 2.808084 5.319344 2.425480 2.421465 6.250982 0.000000 6.387311 3.677471 4.467222 5.354110 5.246619 6.764923 5.725720 4.275702 6.520629 7.356081 8.018912 2.402105 4.401750 1.387027 2.759445 5.714990 1.390602 0.000000 6.131319 3.607355 4.994132 5.398559 5.995283 7.335374 5.959936 4.758610 7.548354 7.927951 8.393871 2.402618 5.390077 2.765220 1.381054 5.949251 1.395376 2.382646 0.000000 8.326939 5.638410 6.604640 7.208287 7.106496 9.098373 7.909692 6.519178 8.977864 9.645616 10.293850 4.283007 6.542850 3.778491 3.774197 7.453634 1.474923 2.497284 2.500862 0.000000 9.230469 6.473891 7.458813 8.223138 7.975436 9.749239 8.652798 7.262624 9.428957 10.388343 10.933443 5.139037 7.303642 4.381348 4.842754 8.470496 2.495797 3.032564 3.670065 1.394513 0.000000 9.002262 6.455841 7.304514 7.698633 7.589072 9.997454 8.757874 7.386123 10.017354 10.422039 11.200572 5.139374 7.235625 4.847160 4.376505 7.832705 2.495560 3.667159 3.034415 1.394425 2.394696 0.000000 10.585635 7.838111 8.765807 9.487517 9.127148 11.122294 10.031651 8.630799 10.780265 11.728850 12.317437 6.494747 8.539770 5.746986 6.105168 9.653293 3.770847 4.380010 4.843869 2.418191 1.385600 2.767507 0.000000 10.387114 7.823122 8.635674 9.037259 8.792985 11.341053 10.122619 8.735402 11.299380 11.759513 12.555449 6.494964 8.482999 6.110153 5.741585 9.099754 3.770559 4.841821 4.380912 2.417898 2.767014 1.385668 2.396026 0.000000 11.114841 8.437288 9.296695 9.857065 9.501305 11.859297 10.703662 9.294668 11.651070 12.365593 13.074190 7.082350 9.074745 6.494706 6.489157 9.941571 4.274269 5.135690 5.136820 2.799348 2.403815 2.404133 1.386999 1.386990 0.000000 2.002116 2.486524 3.369007 3.952670 5.490063 2.129189 1.098372 2.088688 2.750503 3.476678 2.568405 3.738326 4.494004 4.440954 4.701550 5.156173 6.471158 5.784741 5.980790 7.927496 8.573651 8.860178 9.957483 10.205201 10.705376 0.000000 3.353657 2.067159 2.041638 3.278140 3.868931 2.782552 2.156345 1.094178 2.553198 3.600868 4.093294 2.673870 2.614357 2.683611 4.034159 4.095003 5.066546 4.041688 5.032405 6.458760 7.011839 7.471348 8.377676 8.766587 9.173160 2.419110 0.000000 4.042392 4.101735 4.092012 5.080434 5.747291 2.188028 2.717259 3.121032 1.093257 3.467190 2.804801 4.978798 4.614547 4.995431 6.261112 5.922106 7.355433 6.280697 7.316656 8.707157 9.061441 9.826832 10.413925 11.087028 11.357754 2.492739 2.528164 0.000000 4.187519 4.121056 3.158495 4.199537 4.310275 2.196474 2.919754 2.818491 1.092341 2.720697 3.457081 4.842552 3.272735 4.665367 6.197974 4.719752 7.084160 5.915126 7.175933 8.399254 8.825407 9.431485 10.147030 10.679511 11.008353 3.313358 2.186252 1.769232 0.000000 4.599464 5.303152 4.554804 5.346231 5.746075 2.165999 3.479232 4.058910 1.090966 2.788147 2.653502 6.242319 4.859225 6.231297 7.545588 5.953242 8.648641 7.520268 8.630096 9.996904 10.398038 11.051321 11.733714 12.317358 12.634817 3.668703 3.614890 1.756623 1.749134 0.000000 2.676633 4.709051 3.395499 3.080944 4.316755 2.183937 2.813137 3.655540 3.464722 1.089840 2.770062 5.862146 4.128229 6.451969 6.775992 3.684237 8.495334 7.762499 8.030481 9.917232 10.773811 10.583538 12.108687 11.940299 12.650228 3.759850 4.222970 4.330770 3.738225 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4.698478 5.005002 3.136646 2.101133 2.153875 5.464542 5.040534 4.490680 6.326739 4.573111 6.609234 5.270581 3.138063 6.426278 4.780392 1.079121 6.715057 7.056588 5.607053 7.782433 9.119564 7.681780 10.182410 8.917395 10.097872 6.055707 5.172933 7.057434 5.900913 6.999505 4.159523 3.938288 5.367792 6.401068 7.151029 7.399502 3.760380 4.166983 7.018379 4.071662 0.000000 7.339903 4.550408 5.639133 6.698670 6.481112 7.427949 6.478859 5.161018 6.939781 8.180689 8.603203 3.385908 5.500820 2.143037 3.869022 7.091935 2.154281 1.083943 3.391876 2.719429 2.816479 3.949311 4.065013 4.918513 4.971121 6.307362 4.671586 6.520294 6.358573 7.880106 8.686052 7.668819 9.021947 9.101909 9.389984 8.399893 7.361092 4.925935 2.480700 4.951864 8.022679 0.000000 6.818801 4.536492 4.960052 5.177889 5.008350 7.911378 6.693160 5.335173 8.173669 8.093449 9.163374 3.383195 4.844651 3.866944 2.141656 5.175104 2.153722 3.391451 1.083781 2.718926 3.946601 2.818401 4.916200 4.066055 4.970418 7.005221 5.621800 8.204916 7.592947 9.208042 8.115709 7.468847 9.118477 9.224468 10.057210 9.335973 6.347455 5.018594 4.951014 2.488074 5.645763 4.291879 0.000000 9.083981 6.244133 7.511922 8.339286 8.141368 9.589401 8.457742 7.149140 9.261078 10.308516 10.714127 4.964562 7.387960 4.068199 4.920556 8.648162 2.718337 2.819748 3.945884 2.153832 1.084259 3.393082 2.146851 3.866212 3.395683 8.258466 6.871203 8.826294 8.714153 10.240099 10.678947 9.789515 11.222818 11.088031 11.580776 10.481836 9.036277 6.957261 4.604102 5.898507 9.428216 2.426893 4.400520 0.000000 8.612120 6.231135 6.179944 6.630737 5.622132 9.175681 8.216009 6.708014 9.114892 9.239898 10.585596 4.951196 5.542692 4.912685 4.058151 6.284686 2.715488 3.943973 2.815676 2.153847 3.393042 1.084260 3.866315 2.146948 3.395809 8.575330 6.661712 9.189266 8.310522 10.050498 9.452368 8.419284 10.145593 10.822137 11.352349 10.794498 8.124239 5.352118 5.892201 4.604620 6.771479 4.404747 2.430785 4.292252 0.000000 11.431531 8.600096 9.618552 10.395565 9.871095 11.892311 10.814677 9.436129 11.497706 12.501925 13.085868 7.264636 9.286027 6.422166 6.996967 10.499701 4.657367 5.077496 5.783955 3.409002 2.147291 3.866565 1.084342 3.393638 2.152781 10.678519 9.122538 11.109227 10.850231 12.436599 12.884366 11.880462 13.393254 13.475644 13.919113 12.891019 11.302277 8.796478 6.971722 7.894975 11.190652 4.589198 5.884961 2.466290 4.950646 0.000000 11.059515 8.590591 8.622420 9.082609 7.928189 11.567668 10.629714 9.110317 11.390566 11.643146 12.986036 7.255500 7.904918 6.991673 6.415481 8.658585 4.655634 5.782691 5.075056 3.408915 3.866476 2.147103 3.393671 1.084319 2.152875 10.928209 8.973279 11.409755 10.540785 12.292749 11.891455 10.787251 12.512750 13.260441 13.736561 13.151584 10.585800 7.602108 7.888138 6.974392 9.065007 5.888230 4.590901 4.950522 2.466251 4.292934 0.000000 12.285158 9.572406 10.087813 10.715984 9.797348 12.757386 11.748858 10.260899 12.433164 13.090036 14.092618 8.184894 9.510794 7.590873 7.590445 10.517012 5.381663 6.220154 6.219803 3.897725 3.399268 3.399281 2.154450 2.154480 1.084020 11.831906 10.008914 12.245184 11.648383 13.350224 13.419771 12.320116 13.968738 14.438815 14.883048 14.077085 11.969749 9.074130 8.328030 8.333526 11.051804 5.967379 5.966517 4.290802 4.290939 2.483528 2.483683 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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5677602 0.0962852 0.0899189 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= 703 703 703 703 703 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2128.7194043542 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 -0.0537134893 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.9957242506 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 -0.0529593341 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2132.8581438731 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 -0.0538244426 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2131.1508978603 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 -0.0536792506 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2130.3461987662 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 -0.0535775716 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2131.4778519072 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 -0.0536356408 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2132.5795845806 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 -0.0536533291 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2134.5619781758 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 -0.0536547432 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2136.9780694096 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 -0.0536678570 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2139.8756690530 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 -0.0537464852 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2145.9365175963 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 -0.0538081124 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2153.1879638823 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 -0.0547534905 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2143.7691993470 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 -0.0541281725 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2146.2751520924 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 -0.0542811656 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2148.1294806598 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 -0.0545702355 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2147.1119753045 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 -0.0544877137 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2147.3521419684 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 -0.0545257959 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2147.2552857805 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 -0.0545217475 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2147.2365039087 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 -0.0545228235 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2147.2408401363 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 -0.0545252950 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2147.2271203072 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 -0.0545231121 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2147.2455282537 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 -0.0545253008 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= 1.07D-06 NBF= 688 NBsUse= 686 1.00D-06 EigRej= 7.25D-07 NBFU= 686 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= 702 701 702 702 702 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1090.33583465232 -1090.59032999435 -0.254495342038 -1090.93728627383 -0.346956279475 -1090.66857462310 0.268711650732 -1090.98044991278 -0.311875289678 -1091.00412339489 -0.023673482111 -1091.00431269140 -0.000189296513 -1091.00431875993 -0.000006068531 -1091.00431993004 -0.000001170105 -1091.00432011633 -0.000000186296 -1091.00432012569 -0.000000009362 -1091.00432012714 -0.000000001442 -1091.00432012733 -0.000000000196 -1091.00432012708 0.000000000253 -1091.00432012721 -0.000000000126 -1091.00432012709 0.000000000122 -1091.00432012723 -0.000000000149 -1091.00432013 17 1.086997515463e+03 -6.827586133021e+03 2.505045349503e+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. -2.35127176e-01 -4.42043426e-01 -9.05377511e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 -0.004168206 -0.003450230 -0.010817211 -0.004936077 -0.009473678 -0.006131985 0.001031818 -0.006989470 0.008030392 -0.006125031 -0.008231172 -0.016439735 0.002561583 0.015283062 0.002056867 -0.001924499 0.000443664 0.001537748 0.002168162 -0.002948160 0.009850078 -0.004480201 -0.001055966 0.008986983 0.001375523 0.000805199 0.005092739 -0.001676433 0.005025146 -0.001868127 -0.004076277 -0.003726969 -0.000770686 0.007311116 0.001941831 0.000671573 0.005047819 -0.000103239 0.016986082 -0.002691463 0.001259318 0.005471940 -0.001046392 -0.002440327 -0.004753736 -0.003368413 0.010606724 -0.013325935 0.002467436 0.000372697 0.000225572 0.000846888 0.002408876 0.005149975 0.002311202 -0.001879847 -0.004814909 -0.002800266 -0.000383961 -0.000244221 -0.001748188 -0.002097739 0.005069522 -0.001275957 0.001567328 -0.005436901 0.002192224 -0.001007482 0.004682991 0.002580373 0.001799679 -0.004215754 0.005608130 0.000925061 0.000533891 0.001009471 0.000569955 -0.001466814 0.000241506 -0.000255745 -0.001664126 0.000703553 -0.001579905 0.000107296 0.000934279 0.001118511 -0.000200778 -0.001646066 0.000201666 0.000484026 0.000764474 -0.000921224 -0.001549840 0.001918136 0.000164006 -0.000056157 -0.001362174 -0.000028229 0.001103147 0.000794738 0.000282799 -0.001916415 -0.001201697 0.000800153 0.001008736 0.000971257 -0.001253486 0.000648170 0.001537497 0.002089732 -0.000867434 -0.000118996 -0.000496511 -0.000256959 -0.001147381 0.000005805 -0.000555982 -0.001656529 -0.000272397 -0.000182766 -0.000087254 0.000330316 -0.000534713 0.000551774 0.000334241 0.000808663 0.000822051 -0.000053397 -0.000652074 -0.000762265 -0.000269650 0.000706628 -0.000705707 0.000016904 -0.000799450 0.000812413 -0.000355806 0.001404759 0.000881424 0.000653798 -0.001244114 0.001560628 0.000268117 0.000149042 0.016986082 0.004064267 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.00889429243 -1091.00889616239 -0.000001869959 -1091.00889612002 0.000000042365 -1091.00889621059 -0.000000090564 -1091.00889621201 -0.000000001421 -1091.00889621233 -0.000000000323 -1091.00889621243 -0.000000000099 -1091.00889621253 -0.000000000104 -1091.00889621238 0.000000000152 -1091.00889621243 -0.000000000050 -1091.00889621 10 1.086340703049e+03 -6.832552471920e+03 2.508011869705e+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) PT150479.400S Thu Jul 8 00:18:46 2021 -6.05188429e-01 -4.00027229e-01 -1.03371900e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1091.0088962 2.541E-9 4.482E-6 4.7274214,-9.2735276,4.5461061,-3.034897,-3.5970919,-5.6577201 C01 [X(C20H23N3O2)] 0.5632177 0.3889633 1.0612932 -0.000003789 -0.000005700 0.000003500 -0.000005205 0.000000741 -0.000012958 -0.000000209 0.000003903 -0.000020470 0.000001138 -0.000001508 0.000018069 0.000000063 -0.000002540 -0.000006567 -0.000001320 -0.000002985 0.000002279 0.000008009 0.000016452 -0.000005087 -0.000008572 -0.000005728 0.000003802 -0.000005433 -0.000002875 -0.000004504 -0.000000297 -0.000002680 0.000002952 0.000005415 0.000002547 -0.000000152 0.000011391 0.000000017 0.000006130 -0.000006805 -0.000002255 0.000000606 0.000006051 0.000002062 0.000000362 -0.000010272 -0.000004563 0.000003203 0.000005244 0.000005712 0.000008125 -0.000002764 0.000004274 -0.000015013 -0.000009627 -0.000004452 0.000003643 0.000011069 0.000002064 0.000006163 0.000004076 -0.000002917 0.000005719 -0.000000487 0.000001573 -0.000002590 -0.000001584 0.000000166 0.000000514 -0.000001319 -0.000000368 -0.000000116 0.000001105 0.000000342 0.000000741 -0.000001277 -0.000000245 -0.000001280 0.000000488 -0.000003227 -0.000001376 -0.000001251 -0.000001268 -0.000001510 0.000000306 -0.000000392 0.000000394 -0.000001321 0.000001331 0.000002737 0.000000861 0.000000563 0.000002307 -0.000000011 -0.000000074 0.000000968 -0.000001334 0.000000416 0.000000068 0.000001184 0.000001424 -0.000000475 -0.000000919 0.000000974 -0.000000135 -0.000000515 -0.000000310 -0.000000478 0.000000223 0.000000629 0.000001147 0.000002241 0.000000122 0.000000048 -0.000000543 -0.000000054 -0.000000401 0.000003550 0.000000372 0.000000172 0.000000321 0.000000806 0.000000308 0.000000032 -0.000000172 0.000000781 0.000002397 -0.000000244 -0.000000836 -0.000000507 -0.000000400 -0.000000278 -0.000000118 -0.000000407 -0.000000288 0.000000265 -0.000000624 -0.000000088 0.000000157 -0.000000014 -0.000000665 0.000000062 -0.000000316 0.000000349 -0.000000171 -0.000000172 0.000000182 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-176 PAULAPLA Optimization bitertanol_RR CONF66 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 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization bitertanol_RR CONF66 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/CONF66/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 1.4146 0.9704 1.4186 1.3876 1.3604 1.4613 1.3523 1.3218 1.3195 1.3615 1.5634 1.5399 1.539 1.5422 1.5406 1.0959 1.093 1.0955 1.0941 1.0933 1.0915 1.0917 1.0938 1.0909 1.0937 1.0949 1.3927 1.3913 1.079 1.3917 1.0843 1.3912 1.0831 1.0791 1.4028 1.4026 1.4839 1.0839 1.0838 1.4025 1.4026 1.3925 1.0843 1.3924 1.0843 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 48 108.6405 114.8827 121.8702 109.1311 128.8584 102.8061 102.8897 110.6436 112.613 106.1851 109.8425 108.7608 108.6488 112.1943 112.0317 105.8986 115.5714 106.5952 103.5203 110.4459 107.4576 109.8737 113.7912 105.2639 109.9956 111.5117 112.3939 109.987 108.34 107.4532 106.9287 110.9355 112.5558 109.6256 108.2954 107.8594 107.3975 110.641 110.3397 111.1114 108.6666 108.0659 107.9221 120.2483 119.2721 120.469 110.4417 122.783 126.7751 119.5784 119.5205 120.9007 119.5376 118.9555 121.5056 114.7201 121.7978 123.4821 118.1555 120.9205 120.9239 121.0783 119.3972 119.5169 121.179 119.3226 119.4885 120.9042 120.7683 118.3275 120.8462 119.4745 119.6612 120.8417 119.4678 119.6743 120.2373 119.696 120.064 120.2412 119.6843 120.0722 119.5062 120.2467 120.2471 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 92.0665 -39.846 -152.025 61.9062 -173.444 -53.7849 80.7346 -100.4423 -177.0545 -1.0038 71.7674 -49.181 -169.6903 -103.4393 135.6124 15.103 1.0976 -178.784 176.7899 -3.0918 0.6221 -179.337 -0.6664 179.2093 0.0095 179.9678 178.766 -51.117 63.2794 -57.8768 72.2401 -173.3635 60.9123 -168.9708 -54.5744 -49.3874 72.497 -168.4917 -174.3313 -52.4468 66.5645 66.8791 -171.2365 -52.2252 53.5576 -67.9659 172.5722 177.3597 55.8363 -63.6257 -63.7818 174.6948 55.2329 -57.9793 -178.2707 62.0646 -177.0762 62.6324 -57.0323 63.3874 -56.9041 -176.5688 -61.611 60.9941 178.8076 168.1937 -69.2012 48.6124 52.0449 174.65 -67.5365 179.2235 -0.5232 0.4146 -179.3321 -179.0889 0.5092 -0.2684 179.3297 -0.1247 178.8683 179.6184 -1.3886 -0.1714 178.6834 -179.759 -0.9042 -0.3006 -179.2924 179.7556 0.7638 0.45 -178.4029 -179.6062 1.5409 41.7146 -138.2312 -138.2276 41.8265 -179.91 1.6416 0.0372 -178.4112 179.9475 1.4162 0.0003 -178.531 -0.0374 -179.4366 178.4081 -0.9911 -0.0376 -179.4865 178.4907 -0.9582 -0.0003 -179.9641 179.3966 -0.5672 0.0375 -179.9987 179.4842 -0.552 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00237 0.00346 0.00391 0.00406 0.00465 0.00545 0.00658 0.00752 0.00783 0.00922 0.01544 0.01681 0.01729 0.01773 0.01797 0.01854 0.01878 0.02172 0.02274 0.02323 0.02347 0.02366 0.02474 0.02500 0.02574 0.02619 0.02738 0.02801 0.02853 0.02871 0.03695 0.04374 0.04456 0.04545 0.04583 0.04650 0.04692 0.04747 0.04755 0.05076 0.05170 0.05705 0.05788 0.06608 0.07004 0.07138 0.07203 0.08331 0.10808 0.10887 0.11021 0.11206 0.11641 0.11678 0.11828 0.11847 0.11914 0.12085 0.12265 0.12528 0.12585 0.12862 0.13326 0.14134 0.14189 0.14484 0.14712 0.15690 0.16688 0.17578 0.17924 0.18213 0.18457 0.18518 0.19084 0.19380 0.19469 0.19481 0.19566 0.19597 0.20306 0.21592 0.21781 0.22895 0.23007 0.23653 0.24293 0.25908 0.27077 0.27206 0.27382 0.28787 0.30327 0.30470 0.31365 0.32131 0.32625 0.32769 0.32913 0.33043 0.33162 0.33374 0.33638 0.33913 0.34255 0.34260 0.34417 0.35000 0.35298 0.35497 0.35542 0.35627 0.35690 0.35741 0.35802 0.36067 0.36169 0.36853 0.37078 0.38506 0.39123 0.40401 0.40938 0.41000 0.41068 0.42249 0.42616 0.45002 0.45892 0.45994 0.46213 0.46678 0.48209 0.49300 0.50256 0.50885 0.51737 0.60239 Angle between quadratic step and forces= 69.70 degrees. 1 2 0.00038745 0.00000005 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 2.67318 1.83374 2.68078 2.62219 2.57074 2.76140 2.55544 2.49780 2.49344 2.57282 2.95437 2.90996 2.90834 2.91425 2.91124 2.07100 2.06553 2.07014 2.06754 2.06606 2.06263 2.06297 2.06693 2.06158 2.06686 2.06897 2.63181 2.62920 2.03903 2.62988 2.04894 2.62894 2.04676 2.03924 2.65083 2.65058 2.80424 2.04835 2.04805 2.65030 2.65048 2.63142 2.04895 2.63133 2.04896 2.63474 2.04911 2.63479 2.04907 2.04850 1.89614 2.00508 2.12704 1.90470 2.24900 1.79430 1.79576 1.93109 1.96547 1.85328 1.91711 1.89823 1.89628 1.95816 1.95532 1.84828 2.01710 1.86044 1.80677 1.92765 1.87549 1.91766 1.98603 1.83720 1.91978 1.94625 1.96164 1.91963 1.89089 1.87541 1.86626 1.93619 1.96447 1.91333 1.89011 1.88250 1.87444 1.93105 1.92579 1.93926 1.89659 1.88611 1.88360 2.09873 2.08169 2.10258 1.92757 2.14297 2.21264 2.08704 2.08603 2.11011 2.08632 2.07617 2.12067 2.00224 2.12577 2.15517 2.06220 2.11046 2.11052 2.11321 2.08387 2.08596 2.11497 2.08257 2.08547 2.11018 2.10780 2.06520 2.10916 2.08522 2.08848 2.10908 2.08511 2.08871 2.09854 2.08909 2.09551 2.09860 2.08889 2.09566 2.08578 2.09870 2.09871 1.60686 -0.69544 -2.65334 1.08047 -3.02717 -0.93872 1.40908 -1.75305 -3.09018 -0.01752 1.25258 -0.85837 -2.96166 -1.80536 2.36688 0.26360 0.01916 -3.12037 3.08557 -0.05396 0.01086 -3.13002 -0.01163 3.12779 0.00017 3.14103 3.12006 -0.89216 1.10443 -1.01014 1.26083 -3.02576 1.06312 -2.94910 -0.95250 -0.86197 1.26531 -2.94073 -3.04265 -0.91537 1.16177 1.16726 -2.98864 -0.91150 0.93476 -1.18623 3.01195 3.09551 0.97453 -1.11048 -1.11320 3.04900 0.96400 -1.01193 -3.11141 1.08323 -3.09056 1.09314 -0.99540 1.10632 -0.99316 -3.08171 -1.07532 1.06455 3.12078 2.93553 -1.20779 0.84845 0.90835 3.04822 -1.17873 3.12804 -0.00913 0.00724 -3.12994 -3.12569 0.00889 -0.00468 3.12989 -0.00218 3.12184 3.13493 -0.02424 -0.00299 3.11861 -3.13739 -0.01578 -0.00525 -3.12924 3.13733 0.01333 0.00785 -3.11372 -3.13472 0.02689 0.72806 -2.41259 -2.41253 0.73001 -3.14002 0.02865 0.00065 -3.11386 3.14068 0.02472 0.00000 -3.11595 -0.00065 -3.13176 3.11381 -0.01730 -0.00066 -3.13263 3.11525 -0.01672 -0.00001 -3.14097 3.13106 -0.00990 0.00066 -3.14157 3.13259 -0.00963 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00004 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00020 0.00014 0.00016 0.00036 0.00035 0.00035 0.00007 0.00003 0.00002 0.00004 -0.00006 -0.00007 -0.00005 -0.00009 -0.00009 -0.00008 -0.00005 -0.00003 -0.00003 -0.00000 -0.00002 -0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00006 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00002 0.00001 0.00008 0.00009 0.00008 0.00007 0.00008 0.00007 0.00007 0.00008 0.00007 0.00004 0.00005 0.00005 0.00007 0.00008 0.00008 0.00005 0.00006 0.00006 0.00006 0.00008 0.00009 0.00005 0.00006 0.00007 0.00005 0.00006 0.00007 0.00007 0.00005 0.00005 0.00003 0.00001 0.00001 0.00004 0.00002 0.00002 -0.00005 -0.00003 -0.00001 0.00001 0.00004 0.00003 -0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00001 0.00004 0.00004 0.00003 0.00004 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00003 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00006 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 -0.00000 -0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00003 0.00003 -0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00004 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00020 0.00014 0.00016 0.00036 0.00035 0.00035 0.00007 0.00003 0.00002 0.00004 -0.00006 -0.00007 -0.00005 -0.00009 -0.00009 -0.00008 -0.00005 -0.00003 -0.00003 -0.00000 -0.00002 -0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00006 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00002 0.00001 0.00008 0.00009 0.00008 0.00007 0.00008 0.00007 0.00007 0.00008 0.00007 0.00004 0.00005 0.00005 0.00007 0.00008 0.00008 0.00005 0.00006 0.00006 0.00006 0.00008 0.00009 0.00005 0.00006 0.00007 0.00005 0.00006 0.00007 0.00007 0.00005 0.00005 0.00003 0.00001 0.00001 0.00004 0.00002 0.00002 -0.00005 -0.00003 -0.00001 0.00001 0.00004 0.00003 -0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00001 0.00004 0.00004 0.00003 0.00004 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00003 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 2.67319 1.83374 2.68078 2.62223 2.57069 2.76142 2.55544 2.49781 2.49344 2.57280 2.95438 2.90995 2.90833 2.91423 2.91119 2.07101 2.06552 2.07014 2.06754 2.06606 2.06263 2.06297 2.06692 2.06158 2.06687 2.06897 2.63182 2.62918 2.03903 2.62986 2.04893 2.62896 2.04676 2.03924 2.65085 2.65055 2.80424 2.04836 2.04805 2.65029 2.65048 2.63142 2.04895 2.63133 2.04895 2.63473 2.04911 2.63479 2.04906 2.04850 1.89613 2.00510 2.12702 1.90471 2.24901 1.79431 1.79576 1.93112 1.96546 1.85328 1.91712 1.89821 1.89628 1.95815 1.95535 1.84825 2.01713 1.86042 1.80676 1.92761 1.87551 1.91767 1.98603 1.83722 1.91976 1.94625 1.96166 1.91965 1.89089 1.87540 1.86623 1.93618 1.96448 1.91335 1.89011 1.88250 1.87443 1.93106 1.92579 1.93925 1.89658 1.88612 1.88359 2.09877 2.08165 2.10258 1.92756 2.14297 2.21265 2.08703 2.08606 2.11009 2.08634 2.07617 2.12066 2.00224 2.12576 2.15518 2.06221 2.11043 2.11055 2.11323 2.08389 2.08594 2.11496 2.08257 2.08548 2.11019 2.10779 2.06521 2.10916 2.08523 2.08848 2.10908 2.08510 2.08872 2.09854 2.08909 2.09551 2.09860 2.08889 2.09566 2.08578 2.09870 2.09871 1.60706 -0.69530 -2.65318 1.08082 -3.02682 -0.93837 1.40915 -1.75302 -3.09016 -0.01748 1.25252 -0.85844 -2.96171 -1.80544 2.36679 0.26352 0.01911 -3.12040 3.08554 -0.05397 0.01084 -3.13004 -0.01160 3.12780 0.00016 3.14102 3.12000 -0.89216 1.10442 -1.01017 1.26085 -3.02575 1.06308 -2.94908 -0.95250 -0.86190 1.26540 -2.94066 -3.04259 -0.91529 1.16184 1.16733 -2.98856 -0.91143 0.93480 -1.18618 3.01200 3.09558 0.97461 -1.11040 -1.11315 3.04906 0.96405 -1.01187 -3.11134 1.08332 -3.09051 1.09320 -0.99533 1.10637 -0.99310 -3.08163 -1.07524 1.06459 3.12083 2.93557 -1.20778 0.84846 0.90840 3.04824 -1.17871 3.12799 -0.00916 0.00723 -3.12992 -3.12565 0.00892 -0.00469 3.12989 -0.00216 3.12186 3.13493 -0.02423 -0.00298 3.11861 -3.13737 -0.01578 -0.00525 -3.12926 3.13732 0.01331 0.00785 -3.11371 -3.13472 0.02691 0.72809 -2.41255 -2.41249 0.73005 -3.14000 0.02866 0.00066 -3.11386 3.14066 0.02469 -0.00001 -3.11598 -0.00066 -3.13176 3.11381 -0.01729 -0.00065 -3.13263 3.11527 -0.01671 -0.00001 -3.14097 3.13106 -0.00991 0.00066 -3.14156 3.13260 -0.00962 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001489 0.000387 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.899385e-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 1.4146 0.9704 1.4186 1.3876 1.3604 1.4613 1.3523 1.3218 1.3195 1.3615 1.5634 1.5399 1.539 1.5422 1.5406 1.0959 1.093 1.0955 1.0941 1.0933 1.0915 1.0917 1.0938 1.0909 1.0937 1.0949 1.3927 1.3913 1.079 1.3917 1.0843 1.3912 1.0831 1.0791 1.4028 1.4026 1.4839 1.0839 1.0838 1.4025 1.4026 1.3925 1.0843 1.3924 1.0843 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 48 108.6405 114.8827 121.8702 109.1311 128.8584 102.8061 102.8897 110.6436 112.613 106.1851 109.8425 108.7608 108.6488 112.1943 112.0317 105.8986 115.5714 106.5952 103.5203 110.4459 107.4576 109.8737 113.7912 105.2639 109.9956 111.5117 112.3939 109.987 108.34 107.4532 106.9287 110.9355 112.5558 109.6256 108.2954 107.8594 107.3975 110.641 110.3397 111.1114 108.6666 108.0659 107.9221 120.2483 119.2721 120.469 110.4417 122.783 126.7751 119.5784 119.5205 120.9007 119.5376 118.9555 121.5056 114.7201 121.7978 123.4821 118.1555 120.9205 120.9239 121.0783 119.3972 119.5169 121.179 119.3226 119.4885 120.9042 120.7683 118.3275 120.8462 119.4745 119.6612 120.8417 119.4678 119.6743 120.2373 119.696 120.064 120.2412 119.6843 120.0722 119.5062 120.2467 120.2471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 92.0665 -39.846 -152.025 61.9062 -173.444 -53.7849 80.7346 -100.4423 -177.0545 -1.0038 71.7674 -49.181 -169.6903 -103.4393 135.6124 15.103 1.0976 -178.784 176.7899 -3.0918 0.6221 -179.337 -0.6664 179.2093 0.0095 179.9678 178.766 -51.117 63.2794 -57.8768 72.2401 -173.3635 60.9123 -168.9708 -54.5744 -49.3874 72.497 -168.4917 -174.3313 -52.4468 66.5645 66.8791 -171.2365 -52.2252 53.5576 -67.9659 172.5722 177.3597 55.8363 -63.6257 -63.7818 174.6948 55.2329 -57.9793 -178.2707 62.0646 -177.0762 62.6324 -57.0323 63.3874 -56.9041 -176.5688 -61.611 60.9941 178.8076 168.1937 -69.2012 48.6124 52.0449 174.65 -67.5365 179.2235 -0.5232 0.4146 -179.3321 -179.0889 0.5092 -0.2684 179.3297 -0.1247 178.8683 179.6184 -1.3886 -0.1714 178.6834 -179.759 -0.9042 -0.3006 -179.2924 179.7556 0.7638 0.45 -178.4029 -179.6062 1.5409 41.7146 -138.2312 -138.2276 41.8265 -179.91 1.6416 0.0372 -178.4112 179.9475 1.4162 0.0003 -178.531 -0.0374 -179.4366 178.4081 -0.9911 -0.0376 -179.4865 178.4907 -0.9582 -0.0003 -179.9641 179.3966 -0.5672 0.0375 -179.9987 179.4842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2147.2455282537 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 -0.0545253008 0.000000 2.845580 0.000000 2.980970 2.365592 0.000000 2.818741 3.049064 1.360379 0.000000 4.896812 4.340600 2.194543 2.259609 0.000000 2.473063 3.811943 3.210097 3.717339 4.927884 0.000000 1.414587 2.386848 2.514939 3.006397 4.615642 1.563385 0.000000 2.451399 1.418606 1.461271 2.466807 3.617342 2.626155 1.540562 0.000000 3.812992 4.245362 3.723453 4.625588 5.280348 1.539883 2.552040 3.028753 0.000000 2.998072 4.569031 3.143178 3.303750 4.257729 1.539028 2.581296 3.270805 2.519666 0.000000 2.900290 4.831900 4.619482 4.910159 6.366616 1.542154 2.483243 3.902683 2.505393 2.502943 0.000000 4.177499 1.387605 2.854951 3.638465 4.316178 4.959194 3.673465 2.365249 5.133881 5.591379 6.110126 0.000000 4.307292 3.375757 1.352283 2.210226 1.319470 4.094460 3.716076 2.538410 4.245221 3.786453 5.603414 3.383561 0.000000 5.205095 2.410819 3.800117 4.822728 5.132834 5.525195 4.419079 3.133682 5.320559 6.315978 6.669597 1.392695 4.053162 0.000000 4.788071 2.397739 3.207621 3.604891 4.079225 5.882572 4.591044 3.285786 6.219569 6.240043 7.072250 1.391312 3.529321 2.416698 0.000000 4.104352 4.112871 2.096387 1.321778 1.361479 4.672255 4.209008 3.503741 5.409448 3.941097 5.942398 4.374213 2.096689 5.465541 4.060821 0.000000 6.934801 4.190762 5.017479 5.744365 5.488517 7.541172 6.409588 4.967639 7.432272 8.014157 8.804099 2.803262 4.846803 2.433097 2.433751 5.953959 0.000000 6.499501 3.677483 4.777809 5.743785 5.654371 6.819254 5.759678 4.386493 6.527571 7.496284 8.024068 2.406195 4.726458 1.391673 2.785176 6.155176 1.402761 0.000000 6.171362 3.667878 4.324125 4.772258 4.724676 7.110906 5.891781 4.495878 7.276510 7.433336 8.360257 2.404068 4.289112 2.783373 1.391172 4.956893 1.402626 2.406645 0.000000 8.406236 5.674694 6.365323 7.055963 6.520318 8.960361 7.876283 6.412841 8.766769 9.380394 10.252928 4.287190 6.015230 3.793623 3.793838 7.099364 1.483939 2.511788 2.511714 0.000000 9.326361 6.509478 7.487658 8.253502 7.824867 9.837542 8.736180 7.335376 9.540007 10.407912 11.056177 5.152431 7.211120 4.402150 4.870782 8.400002 2.511342 3.047999 3.689395 1.402479 0.000000 9.071129 6.502581 6.774439 7.333282 6.469651 9.620273 8.609111 7.102130 9.471297 9.835622 10.991844 5.145386 6.222271 4.866395 4.397178 7.126069 2.509735 3.688293 3.046089 1.402574 2.408518 0.000000 10.685006 7.881550 8.744133 9.480174 8.879573 11.169154 10.098796 8.674289 10.830105 11.688348 12.415614 6.513743 8.360799 5.773735 6.138494 9.517606 3.792265 4.401328 4.867647 2.430772 1.392488 2.782268 0.000000 10.462864 7.875796 8.141686 8.690653 7.711885 10.978346 9.989082 8.477973 10.769823 11.181818 12.358427 6.508114 7.524585 6.135155 5.769674 8.414415 3.791137 4.866853 4.399833 2.430757 2.782196 1.392440 2.408891 0.000000 11.205061 8.488388 9.037685 9.679457 8.835467 11.694684 10.669975 9.186465 11.398017 12.046367 13.021245 7.100877 8.503550 6.522883 6.522609 9.529577 4.297643 5.160826 5.160575 2.813705 2.416259 2.416289 1.394242 1.394270 0.000000 2.012827 2.476259 3.384459 3.978653 5.552138 2.150331 1.095928 2.088977 2.769745 3.489639 2.609995 3.761708 4.540547 4.294527 4.865469 5.207248 6.493530 5.684191 6.124492 7.959734 8.668019 8.842014 10.051193 10.201664 10.753122 0.000000 3.383121 2.064314 2.042305 3.306256 3.881883 2.798581 2.172474 1.093030 2.598012 3.555067 4.144162 2.597740 2.612172 2.867238 3.695104 4.119662 4.867557 4.072923 4.690545 6.245338 7.084518 6.979659 8.399856 8.311729 8.950637 2.462778 0.000000 4.064359 4.123000 4.203137 5.198784 5.958793 2.192815 2.729792 3.175667 1.095472 3.484534 2.818494 4.980993 4.801566 4.973551 6.214301 6.095239 7.253541 6.205711 7.234402 8.583302 9.218180 9.425451 10.523012 10.705274 11.210741 2.506553 2.624917 0.000000 4.218837 4.132272 3.272815 4.341716 4.557343 2.202723 2.926249 2.843461 1.094094 2.734929 3.477211 4.774894 3.480993 4.886547 5.781209 4.928339 6.814621 5.964351 6.714833 8.079216 8.902034 8.695239 10.144546 9.963792 10.632530 3.312954 2.186887 1.775208 0.000000 4.622273 5.332807 4.650498 5.461275 5.987092 2.171976 3.495285 4.093692 1.093311 2.811097 2.675044 6.218148 5.054650 6.360870 7.285493 6.145608 8.452408 7.529825 8.323102 9.752666 10.515024 10.423798 11.780018 11.698888 12.331312 3.697056 3.657692 1.764604 1.757551 0.000000 2.649322 4.712836 3.332580 3.046266 4.376508 2.181844 2.788536 3.596535 3.478270 1.091497 2.779395 5.805153 4.134938 6.719063 6.294020 3.727693 8.295628 7.906319 7.550411 9.681228 10.756678 10.096300 12.044679 11.458725 12.370138 3.751303 4.154136 4.336021 3.746589 3.812874 0.000000 3.465844 4.426401 2.560924 2.855711 3.302304 2.202112 2.924983 3.068518 2.761716 1.091677 3.477360 5.227276 2.885206 5.924940 5.763797 3.222191 7.412647 6.982354 6.847721 8.710816 9.796410 9.061963 11.027275 10.380327 11.297041 3.910126 3.246691 3.758653 2.524294 3.159536 1.769527 0.000000 3.955253 5.600319 4.159012 4.330195 5.034122 2.166960 3.518603 4.272671 2.781017 1.093771 2.690226 6.607089 4.628232 7.237235 7.291981 4.817600 8.973930 8.403878 8.451683 10.313057 11.325379 10.748507 12.589235 12.072979 12.937806 4.292961 4.402479 3.805718 3.077825 2.628583 1.766342 1.761287 0.000000 2.532326 4.978687 4.797998 4.795588 6.515330 2.180487 2.693042 4.200890 3.465176 2.772321 1.090943 6.326522 5.902262 7.066541 7.152058 5.870312 9.091653 8.429075 8.500295 10.562771 11.411102 11.269851 12.780742 12.654784 13.359541 2.913405 4.687374 3.797727 4.337953 3.706656 2.602793 3.801118 3.061916 0.000000 3.896588 5.813094 5.339238 5.630620 6.872295 2.178773 3.456123 4.763650 2.765427 2.715611 1.093737 7.039889 6.169600 7.535857 7.999119 6.525588 9.664943 8.860911 9.256614 11.088523 11.903167 11.786042 13.244039 13.138974 13.821923 3.637212 4.876525 3.217443 3.732774 2.482121 3.098636 3.712388 2.441058 1.774885 0.000000 3.282288 4.846520 5.116691 5.547696 7.038274 2.189342 2.736486 4.123716 2.731630 3.470052 1.094850 6.114802 6.138470 6.526634 7.205013 6.666499 8.796660 7.900338 8.466710 10.242274 10.924610 11.099333 12.295396 12.450994 13.006777 2.397297 4.261881 2.599908 3.782988 2.956171 3.797677 4.343666 3.695515 1.769084 1.769729 0.000000 0.970372 2.914224 2.513793 1.989600 4.179914 2.897842 1.954527 2.484089 4.222476 2.969633 3.578159 4.085071 3.798272 5.253586 4.443145 3.244011 6.706764 6.448017 5.809157 8.142731 9.168826 8.675472 10.491954 10.063521 10.900372 2.787220 3.509110 4.630234 4.424919 5.034333 2.460120 3.213235 3.995294 3.192157 4.467792 4.121474 0.000000 4.985628 3.684134 2.138467 3.237549 2.147080 4.399054 4.136105 2.863160 4.161994 4.277416 5.937763 3.479815 1.079008 3.766421 3.813339 3.154569 4.598833 4.314444 4.356992 5.678852 6.791321 5.931742 7.907578 7.182965 8.084409 4.802731 2.504448 4.614253 3.228873 4.936961 4.834798 3.366596 5.005948 6.403956 6.446943 6.365952 4.627485 0.000000 5.183376 2.638335 4.114385 5.249858 5.665172 5.179477 4.208247 3.147535 4.780982 6.165508 6.216927 2.145527 4.454980 1.084250 3.394202 6.006134 3.418655 2.159206 3.867532 4.669459 5.089759 5.794361 6.434753 7.005547 7.285626 3.886811 2.649300 4.258316 4.448939 5.778076 6.678444 5.886346 7.004524 6.728723 7.042809 5.943867 5.410104 4.066100 0.000000 4.404843 2.607439 3.087026 3.057018 3.858566 5.825761 4.512741 3.401972 6.412422 6.018880 6.950958 2.137276 3.575084 3.389436 1.083099 3.514594 3.421896 3.868059 2.164092 4.674091 5.800325 5.092994 7.011823 6.438659 7.291067 4.926571 4.071040 6.526859 6.049819 7.456792 5.891706 5.588627 7.096399 6.877371 7.886616 7.189231 3.909280 4.138909 4.274473 0.000000 4.698478 5.005002 3.136646 2.101133 2.153875 5.464542 5.040534 4.490680 6.326739 4.573111 6.609234 5.270581 3.138063 6.426278 4.780392 1.079121 6.715057 7.056588 5.607053 7.782433 9.119564 7.681780 10.182410 8.917395 10.097872 6.055707 5.172933 7.057434 5.900913 6.999505 4.159523 3.938288 5.367792 6.401068 7.151029 7.399502 3.760380 4.166983 7.018379 4.071662 0.000000 7.339903 4.550408 5.639133 6.698670 6.481112 7.427949 6.478859 5.161018 6.939781 8.180689 8.603203 3.385908 5.500820 2.143037 3.869022 7.091935 2.154281 1.083943 3.391876 2.719429 2.816479 3.949311 4.065013 4.918513 4.971121 6.307362 4.671586 6.520294 6.358573 7.880106 8.686052 7.668819 9.021947 9.101909 9.389984 8.399893 7.361092 4.925935 2.480700 4.951864 8.022679 0.000000 6.818801 4.536492 4.960052 5.177889 5.008350 7.911378 6.693160 5.335173 8.173669 8.093449 9.163374 3.383195 4.844651 3.866944 2.141656 5.175104 2.153722 3.391451 1.083781 2.718926 3.946601 2.818401 4.916200 4.066055 4.970418 7.005221 5.621800 8.204916 7.592947 9.208042 8.115709 7.468847 9.118477 9.224468 10.057210 9.335973 6.347455 5.018594 4.951014 2.488074 5.645763 4.291879 0.000000 9.083981 6.244133 7.511922 8.339286 8.141368 9.589401 8.457742 7.149140 9.261078 10.308516 10.714127 4.964562 7.387960 4.068199 4.920556 8.648162 2.718337 2.819748 3.945884 2.153832 1.084259 3.393082 2.146851 3.866212 3.395683 8.258466 6.871203 8.826294 8.714153 10.240099 10.678947 9.789515 11.222818 11.088031 11.580776 10.481836 9.036277 6.957261 4.604102 5.898507 9.428216 2.426893 4.400520 0.000000 8.612120 6.231135 6.179944 6.630737 5.622132 9.175681 8.216009 6.708014 9.114892 9.239898 10.585596 4.951196 5.542692 4.912685 4.058151 6.284686 2.715488 3.943973 2.815676 2.153847 3.393042 1.084260 3.866315 2.146948 3.395809 8.575330 6.661712 9.189266 8.310522 10.050498 9.452368 8.419284 10.145593 10.822137 11.352349 10.794498 8.124239 5.352118 5.892201 4.604620 6.771479 4.404747 2.430785 4.292252 0.000000 11.431531 8.600096 9.618552 10.395565 9.871095 11.892311 10.814677 9.436129 11.497706 12.501925 13.085868 7.264636 9.286027 6.422166 6.996967 10.499701 4.657367 5.077496 5.783955 3.409002 2.147291 3.866565 1.084342 3.393638 2.152781 10.678519 9.122538 11.109227 10.850231 12.436599 12.884366 11.880462 13.393254 13.475644 13.919113 12.891019 11.302277 8.796478 6.971722 7.894975 11.190652 4.589198 5.884961 2.466290 4.950646 0.000000 11.059515 8.590591 8.622420 9.082609 7.928189 11.567668 10.629714 9.110317 11.390566 11.643146 12.986036 7.255500 7.904918 6.991673 6.415481 8.658585 4.655634 5.782691 5.075056 3.408915 3.866476 2.147103 3.393671 1.084319 2.152875 10.928209 8.973279 11.409755 10.540785 12.292749 11.891455 10.787251 12.512750 13.260441 13.736561 13.151584 10.585800 7.602108 7.888138 6.974392 9.065007 5.888230 4.590901 4.950522 2.466251 4.292934 0.000000 12.285158 9.572406 10.087813 10.715984 9.797348 12.757386 11.748858 10.260899 12.433164 13.090036 14.092618 8.184894 9.510794 7.590873 7.590445 10.517012 5.381663 6.220154 6.219803 3.897725 3.399268 3.399281 2.154450 2.154480 1.084020 11.831906 10.008914 12.245184 11.648383 13.350224 13.419771 12.320116 13.968738 14.438815 14.883048 14.077085 11.969749 9.074130 8.328030 8.333526 11.051804 5.967379 5.966517 4.290802 4.290939 2.483528 2.483683 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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5677602 0.0962852 0.0899189 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= 1.07D-06 NBF= 688 NBsUse= 686 1.00D-06 EigRej= 7.25D-07 NBFU= 686 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= 702 701 702 702 702 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.00889621252 -1091.00889621240 0.000000000115 -1091.00889621 2 1.086340702937e+03 -6.832552472083e+03 2.508011869980e+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. 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. 14942 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 72.58% of shell-pairs survive, threshold= 0.20 IRatSp=73. 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= 3.36D+02 1.14D+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= 7.13D+01 1.43D+00. 144 vectors produced by pass 2 Test12= 5.36D-14 1.00D-09 XBig12= 6.41D-01 7.43D-02. 144 vectors produced by pass 3 Test12= 5.36D-14 1.00D-09 XBig12= 2.36D-03 4.20D-03. 144 vectors produced by pass 4 Test12= 5.36D-14 1.00D-09 XBig12= 5.88D-06 2.37D-04. 129 vectors produced by pass 5 Test12= 5.36D-14 1.00D-09 XBig12= 9.55D-09 1.00D-05. 43 vectors produced by pass 6 Test12= 5.36D-14 1.00D-09 XBig12= 1.26D-11 3.17D-07. 3 vectors produced by pass 7 Test12= 5.36D-14 1.00D-09 XBig12= 1.68D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 895 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.587 -10.590 248.426 20.814 7.921 188.650 450.815 -15.694 420.186 46.733 20.186 320.089 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT80141.500S Thu Jul 8 01:44:32 2021 -6.05188392e-01 -4.00027265e-01 -1.03371903e+00 3.55586988e+02 -1.05897668e+01 2.48426411e+02 2.08141431e+01 7.92131559e+00 1.88649556e+02 -0.0002 0.0003 0.0006 2.2214 2.5394 3.1709 16.6112 23.6273 26.7086 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 16.5964 23.6120 26.6939 46.9569 65.1647 74.1567 86.5608 91.4907 92.9560 139.4064 156.3399 189.8750 215.6408 243.7239 249.8235 270.7972 289.8701 302.9614 303.8495 323.4338 333.6244 336.2489 374.2266 403.1520 410.0490 415.2187 421.7631 430.3623 467.2151 503.6873 529.7743 538.5928 544.2958 582.0069 602.9079 632.1217 646.1019 653.0290 681.5420 711.9017 717.7283 720.9255 748.0446 779.2537 785.4757 825.5495 840.7483 852.6618 857.8874 862.2720 869.3799 906.1456 910.7624 934.1055 942.9104 946.3812 966.7201 970.8436 974.3848 981.8466 985.9598 988.0450 1005.6521 1013.4061 1019.3908 1025.8424 1037.8082 1043.7106 1046.0509 1062.9706 1066.1041 1108.2624 1131.5159 1133.2515 1163.1202 1190.3573 1191.7759 1211.6545 1215.8401 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AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 8-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 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/gas/CONF66/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 CONF66 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 2147.2455282537 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 -0.0545253008 0.000000 2.845580 0.000000 2.980970 2.365592 0.000000 2.818741 3.049064 1.360379 0.000000 4.896812 4.340600 2.194543 2.259609 0.000000 2.473063 3.811943 3.210097 3.717339 4.927884 0.000000 1.414587 2.386848 2.514939 3.006397 4.615642 1.563385 0.000000 2.451399 1.418606 1.461271 2.466807 3.617342 2.626155 1.540562 0.000000 3.812992 4.245362 3.723453 4.625588 5.280348 1.539883 2.552040 3.028753 0.000000 2.998072 4.569031 3.143178 3.303750 4.257729 1.539028 2.581296 3.270805 2.519666 0.000000 2.900290 4.831900 4.619482 4.910159 6.366616 1.542154 2.483243 3.902683 2.505393 2.502943 0.000000 4.177499 1.387605 2.854951 3.638465 4.316178 4.959194 3.673465 2.365249 5.133881 5.591379 6.110126 0.000000 4.307292 3.375757 1.352283 2.210226 1.319470 4.094460 3.716076 2.538410 4.245221 3.786453 5.603414 3.383561 0.000000 5.205095 2.410819 3.800117 4.822728 5.132834 5.525195 4.419079 3.133682 5.320559 6.315978 6.669597 1.392695 4.053162 0.000000 4.788071 2.397739 3.207621 3.604891 4.079225 5.882572 4.591044 3.285786 6.219569 6.240043 7.072250 1.391312 3.529321 2.416698 0.000000 4.104352 4.112871 2.096387 1.321778 1.361479 4.672255 4.209008 3.503741 5.409448 3.941097 5.942398 4.374213 2.096689 5.465541 4.060821 0.000000 6.934801 4.190762 5.017479 5.744365 5.488517 7.541172 6.409588 4.967639 7.432272 8.014157 8.804099 2.803262 4.846803 2.433097 2.433751 5.953959 0.000000 6.499501 3.677483 4.777809 5.743785 5.654371 6.819254 5.759678 4.386493 6.527571 7.496284 8.024068 2.406195 4.726458 1.391673 2.785176 6.155176 1.402761 0.000000 6.171362 3.667878 4.324125 4.772258 4.724676 7.110906 5.891781 4.495878 7.276510 7.433336 8.360257 2.404068 4.289112 2.783373 1.391172 4.956893 1.402626 2.406645 0.000000 8.406236 5.674694 6.365323 7.055963 6.520318 8.960361 7.876283 6.412841 8.766769 9.380394 10.252928 4.287190 6.015230 3.793623 3.793838 7.099364 1.483939 2.511788 2.511714 0.000000 9.326361 6.509478 7.487658 8.253502 7.824867 9.837542 8.736180 7.335376 9.540007 10.407912 11.056177 5.152431 7.211120 4.402150 4.870782 8.400002 2.511342 3.047999 3.689395 1.402479 0.000000 9.071129 6.502581 6.774439 7.333282 6.469651 9.620273 8.609111 7.102130 9.471297 9.835622 10.991844 5.145386 6.222271 4.866395 4.397178 7.126069 2.509735 3.688293 3.046089 1.402574 2.408518 0.000000 10.685006 7.881550 8.744133 9.480174 8.879573 11.169154 10.098796 8.674289 10.830105 11.688348 12.415614 6.513743 8.360799 5.773735 6.138494 9.517606 3.792265 4.401328 4.867647 2.430772 1.392488 2.782268 0.000000 10.462864 7.875796 8.141686 8.690653 7.711885 10.978346 9.989082 8.477973 10.769823 11.181818 12.358427 6.508114 7.524585 6.135155 5.769674 8.414415 3.791137 4.866853 4.399833 2.430757 2.782196 1.392440 2.408891 0.000000 11.205061 8.488388 9.037685 9.679457 8.835467 11.694684 10.669975 9.186465 11.398017 12.046367 13.021245 7.100877 8.503550 6.522883 6.522609 9.529577 4.297643 5.160826 5.160575 2.813705 2.416259 2.416289 1.394242 1.394270 0.000000 2.012827 2.476259 3.384459 3.978653 5.552138 2.150331 1.095928 2.088977 2.769745 3.489639 2.609995 3.761708 4.540547 4.294527 4.865469 5.207248 6.493530 5.684191 6.124492 7.959734 8.668019 8.842014 10.051193 10.201664 10.753122 0.000000 3.383121 2.064314 2.042305 3.306256 3.881883 2.798581 2.172474 1.093030 2.598012 3.555067 4.144162 2.597740 2.612172 2.867238 3.695104 4.119662 4.867557 4.072923 4.690545 6.245338 7.084518 6.979659 8.399856 8.311729 8.950637 2.462778 0.000000 4.064359 4.123000 4.203137 5.198784 5.958793 2.192815 2.729792 3.175667 1.095472 3.484534 2.818494 4.980993 4.801566 4.973551 6.214301 6.095239 7.253541 6.205711 7.234402 8.583302 9.218180 9.425451 10.523012 10.705274 11.210741 2.506553 2.624917 0.000000 4.218837 4.132272 3.272815 4.341716 4.557343 2.202723 2.926249 2.843461 1.094094 2.734929 3.477211 4.774894 3.480993 4.886547 5.781209 4.928339 6.814621 5.964351 6.714833 8.079216 8.902034 8.695239 10.144546 9.963792 10.632530 3.312954 2.186887 1.775208 0.000000 4.622273 5.332807 4.650498 5.461275 5.987092 2.171976 3.495285 4.093692 1.093311 2.811097 2.675044 6.218148 5.054650 6.360870 7.285493 6.145608 8.452408 7.529825 8.323102 9.752666 10.515024 10.423798 11.780018 11.698888 12.331312 3.697056 3.657692 1.764604 1.757551 0.000000 2.649322 4.712836 3.332580 3.046266 4.376508 2.181844 2.788536 3.596535 3.478270 1.091497 2.779395 5.805153 4.134938 6.719063 6.294020 3.727693 8.295628 7.906319 7.550411 9.681228 10.756678 10.096300 12.044679 11.458725 12.370138 3.751303 4.154136 4.336021 3.746589 3.812874 0.000000 3.465844 4.426401 2.560924 2.855711 3.302304 2.202112 2.924983 3.068518 2.761716 1.091677 3.477360 5.227276 2.885206 5.924940 5.763797 3.222191 7.412647 6.982354 6.847721 8.710816 9.796410 9.061963 11.027275 10.380327 11.297041 3.910126 3.246691 3.758653 2.524294 3.159536 1.769527 0.000000 3.955253 5.600319 4.159012 4.330195 5.034122 2.166960 3.518603 4.272671 2.781017 1.093771 2.690226 6.607089 4.628232 7.237235 7.291981 4.817600 8.973930 8.403878 8.451683 10.313057 11.325379 10.748507 12.589235 12.072979 12.937806 4.292961 4.402479 3.805718 3.077825 2.628583 1.766342 1.761287 0.000000 2.532326 4.978687 4.797998 4.795588 6.515330 2.180487 2.693042 4.200890 3.465176 2.772321 1.090943 6.326522 5.902262 7.066541 7.152058 5.870312 9.091653 8.429075 8.500295 10.562771 11.411102 11.269851 12.780742 12.654784 13.359541 2.913405 4.687374 3.797727 4.337953 3.706656 2.602793 3.801118 3.061916 0.000000 3.896588 5.813094 5.339238 5.630620 6.872295 2.178773 3.456123 4.763650 2.765427 2.715611 1.093737 7.039889 6.169600 7.535857 7.999119 6.525588 9.664943 8.860911 9.256614 11.088523 11.903167 11.786042 13.244039 13.138974 13.821923 3.637212 4.876525 3.217443 3.732774 2.482121 3.098636 3.712388 2.441058 1.774885 0.000000 3.282288 4.846520 5.116691 5.547696 7.038274 2.189342 2.736486 4.123716 2.731630 3.470052 1.094850 6.114802 6.138470 6.526634 7.205013 6.666499 8.796660 7.900338 8.466710 10.242274 10.924610 11.099333 12.295396 12.450994 13.006777 2.397297 4.261881 2.599908 3.782988 2.956171 3.797677 4.343666 3.695515 1.769084 1.769729 0.000000 0.970372 2.914224 2.513793 1.989600 4.179914 2.897842 1.954527 2.484089 4.222476 2.969633 3.578159 4.085071 3.798272 5.253586 4.443145 3.244011 6.706764 6.448017 5.809157 8.142731 9.168826 8.675472 10.491954 10.063521 10.900372 2.787220 3.509110 4.630234 4.424919 5.034333 2.460120 3.213235 3.995294 3.192157 4.467792 4.121474 0.000000 4.985628 3.684134 2.138467 3.237549 2.147080 4.399054 4.136105 2.863160 4.161994 4.277416 5.937763 3.479815 1.079008 3.766421 3.813339 3.154569 4.598833 4.314444 4.356992 5.678852 6.791321 5.931742 7.907578 7.182965 8.084409 4.802731 2.504448 4.614253 3.228873 4.936961 4.834798 3.366596 5.005948 6.403956 6.446943 6.365952 4.627485 0.000000 5.183376 2.638335 4.114385 5.249858 5.665172 5.179477 4.208247 3.147535 4.780982 6.165508 6.216927 2.145527 4.454980 1.084250 3.394202 6.006134 3.418655 2.159206 3.867532 4.669459 5.089759 5.794361 6.434753 7.005547 7.285626 3.886811 2.649300 4.258316 4.448939 5.778076 6.678444 5.886346 7.004524 6.728723 7.042809 5.943867 5.410104 4.066100 0.000000 4.404843 2.607439 3.087026 3.057018 3.858566 5.825761 4.512741 3.401972 6.412422 6.018880 6.950958 2.137276 3.575084 3.389436 1.083099 3.514594 3.421896 3.868059 2.164092 4.674091 5.800325 5.092994 7.011823 6.438659 7.291067 4.926571 4.071040 6.526859 6.049819 7.456792 5.891706 5.588627 7.096399 6.877371 7.886616 7.189231 3.909280 4.138909 4.274473 0.000000 4.698478 5.005002 3.136646 2.101133 2.153875 5.464542 5.040534 4.490680 6.326739 4.573111 6.609234 5.270581 3.138063 6.426278 4.780392 1.079121 6.715057 7.056588 5.607053 7.782433 9.119564 7.681780 10.182410 8.917395 10.097872 6.055707 5.172933 7.057434 5.900913 6.999505 4.159523 3.938288 5.367792 6.401068 7.151029 7.399502 3.760380 4.166983 7.018379 4.071662 0.000000 7.339903 4.550408 5.639133 6.698670 6.481112 7.427949 6.478859 5.161018 6.939781 8.180689 8.603203 3.385908 5.500820 2.143037 3.869022 7.091935 2.154281 1.083943 3.391876 2.719429 2.816479 3.949311 4.065013 4.918513 4.971121 6.307362 4.671586 6.520294 6.358573 7.880106 8.686052 7.668819 9.021947 9.101909 9.389984 8.399893 7.361092 4.925935 2.480700 4.951864 8.022679 0.000000 6.818801 4.536492 4.960052 5.177889 5.008350 7.911378 6.693160 5.335173 8.173669 8.093449 9.163374 3.383195 4.844651 3.866944 2.141656 5.175104 2.153722 3.391451 1.083781 2.718926 3.946601 2.818401 4.916200 4.066055 4.970418 7.005221 5.621800 8.204916 7.592947 9.208042 8.115709 7.468847 9.118477 9.224468 10.057210 9.335973 6.347455 5.018594 4.951014 2.488074 5.645763 4.291879 0.000000 9.083981 6.244133 7.511922 8.339286 8.141368 9.589401 8.457742 7.149140 9.261078 10.308516 10.714127 4.964562 7.387960 4.068199 4.920556 8.648162 2.718337 2.819748 3.945884 2.153832 1.084259 3.393082 2.146851 3.866212 3.395683 8.258466 6.871203 8.826294 8.714153 10.240099 10.678947 9.789515 11.222818 11.088031 11.580776 10.481836 9.036277 6.957261 4.604102 5.898507 9.428216 2.426893 4.400520 0.000000 8.612120 6.231135 6.179944 6.630737 5.622132 9.175681 8.216009 6.708014 9.114892 9.239898 10.585596 4.951196 5.542692 4.912685 4.058151 6.284686 2.715488 3.943973 2.815676 2.153847 3.393042 1.084260 3.866315 2.146948 3.395809 8.575330 6.661712 9.189266 8.310522 10.050498 9.452368 8.419284 10.145593 10.822137 11.352349 10.794498 8.124239 5.352118 5.892201 4.604620 6.771479 4.404747 2.430785 4.292252 0.000000 11.431531 8.600096 9.618552 10.395565 9.871095 11.892311 10.814677 9.436129 11.497706 12.501925 13.085868 7.264636 9.286027 6.422166 6.996967 10.499701 4.657367 5.077496 5.783955 3.409002 2.147291 3.866565 1.084342 3.393638 2.152781 10.678519 9.122538 11.109227 10.850231 12.436599 12.884366 11.880462 13.393254 13.475644 13.919113 12.891019 11.302277 8.796478 6.971722 7.894975 11.190652 4.589198 5.884961 2.466290 4.950646 0.000000 11.059515 8.590591 8.622420 9.082609 7.928189 11.567668 10.629714 9.110317 11.390566 11.643146 12.986036 7.255500 7.904918 6.991673 6.415481 8.658585 4.655634 5.782691 5.075056 3.408915 3.866476 2.147103 3.393671 1.084319 2.152875 10.928209 8.973279 11.409755 10.540785 12.292749 11.891455 10.787251 12.512750 13.260441 13.736561 13.151584 10.585800 7.602108 7.888138 6.974392 9.065007 5.888230 4.590901 4.950522 2.466251 4.292934 0.000000 12.285158 9.572406 10.087813 10.715984 9.797348 12.757386 11.748858 10.260899 12.433164 13.090036 14.092618 8.184894 9.510794 7.590873 7.590445 10.517012 5.381663 6.220154 6.219803 3.897725 3.399268 3.399281 2.154450 2.154480 1.084020 11.831906 10.008914 12.245184 11.648383 13.350224 13.419771 12.320116 13.968738 14.438815 14.883048 14.077085 11.969749 9.074130 8.328030 8.333526 11.051804 5.967379 5.966517 4.290802 4.290939 2.483528 2.483683 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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5677602 0.0962852 0.0899189 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= 1.07D-06 NBF= 688 NBsUse= 686 1.00D-06 EigRej= 7.25D-07 NBFU= 686 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= 702 701 702 702 702 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.00889621239 -1091.00889621236 0.000000000030 -1091.00889621 2 1.086340702946e+03 -6.832552472439e+03 2.508011870328e+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. PT994.900S Thu Jul 8 01:45:40 2021 GINC-CIBELES2-176 PAULAPLA 08-Jul-2021 0 Wavefunction bitertanol_RR CONF66 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0088962 RMSD=3.029e-10 Dipole=0.5632176,0.3889633,1.0612932 Quadrupole=4.7274206,-9.2735272,4.5461066,-3.0348971,-3.5970915,-5.6577198 PG=C01 [X(C20H23N3O2)] 0 -3.8114030131 -1.6058927184 -1.2128393768 0 -1.1314634969 -1.5757895799 -0.2566263023 0 -1.9339647492 0.624349172 -0.5904027259 0 -2.3381503856 0.7006609424 -1.8871072958 0 -1.3776782024 2.64317753 -1.2468286677 0 -4.6096101977 -0.4486614862 0.8217918283 0 -3.4663415405 -1.2427502669 0.1100806347 0 -2.065956229 -0.6054029786 0.1878004553 0 -4.2092550572 -0.0986602244 2.2669407576 0 -5.0013495492 0.8320195858 0.0635027568 0 -5.8290742813 -1.3919104423 0.8595740088 0 0.2000621548 -1.2117044385 -0.1154510612 0 -1.3512651815 1.7927545439 -0.2383233012 0 0.8353308728 -1.3391927681 1.1173423412 0 0.898102023 -0.7421380179 -1.2236008821 0 -1.9902858244 1.9287001672 -2.2306272948 0 2.9003971498 -0.5034190837 0.1391067033 0 2.1756745274 -0.9851374857 1.2393172847 0 2.2385197498 -0.3935811832 -1.09264533 0 4.3280397733 -0.121828094 0.274381252 0 5.2151700717 -0.906087248 1.0259686408 0 4.8236539981 1.034212268 -0.3462230407 0 6.5541893947 -0.5458761829 1.1536375545 0 6.1627381573 1.3942955292 -0.2194092755 0 7.0338028896 0.6059755973 0.5314487069 0 -3.3502752012 -2.1840484633 0.6592103747 0 -1.8423496417 -0.3189896174 1.2186654841 0 -3.8299628589 -0.9758890632 2.8023524194 0 -3.448577921 0.6865419475 2.3101829045 0 -5.0792368142 0.2702780991 2.8167998829 0 -5.2439785928 0.6102221733 -0.9773152991 0 -4.2115596596 1.5855277414 0.0782008232 0 -5.8865872624 1.2770353576 0.5268051759 0 -6.1074043007 -1.7012175006 -0.1488995052 0 -6.6843492624 -0.8892835909 1.3201525803 0 -5.6130613309 -2.2925216865 1.4434704441 0 -3.5021476582 -0.9113364919 -1.8158111556 0 -0.9327851196 1.9650776299 0.7411858122 0 0.2795610468 -1.7170150918 1.9682060036 0 0.3828550886 -0.6630663558 -2.1730063488 0 -2.1844125799 2.319639363 -3.2175338154 0 2.662199354 -1.0680696787 2.2043807805 0 2.7846821578 -0.0485927486 -1.9628589211 0 4.8578898963 -1.8174506219 1.4922140326 0 4.1489081813 1.6669473674 -0.9118950619 0 7.2258298185 -1.1708375324 1.731668777 0 6.5240483739 2.2964917541 -0.7002875597 0 8.0762990973 0.8862232783 0.6302550208 Gaussian 16 8-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=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/gas/CONF66/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 CONF66 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 2147.2455282537 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 -0.0545253008 0.000000 2.845580 0.000000 2.980970 2.365592 0.000000 2.818741 3.049064 1.360379 0.000000 4.896812 4.340600 2.194543 2.259609 0.000000 2.473063 3.811943 3.210097 3.717339 4.927884 0.000000 1.414587 2.386848 2.514939 3.006397 4.615642 1.563385 0.000000 2.451399 1.418606 1.461271 2.466807 3.617342 2.626155 1.540562 0.000000 3.812992 4.245362 3.723453 4.625588 5.280348 1.539883 2.552040 3.028753 0.000000 2.998072 4.569031 3.143178 3.303750 4.257729 1.539028 2.581296 3.270805 2.519666 0.000000 2.900290 4.831900 4.619482 4.910159 6.366616 1.542154 2.483243 3.902683 2.505393 2.502943 0.000000 4.177499 1.387605 2.854951 3.638465 4.316178 4.959194 3.673465 2.365249 5.133881 5.591379 6.110126 0.000000 4.307292 3.375757 1.352283 2.210226 1.319470 4.094460 3.716076 2.538410 4.245221 3.786453 5.603414 3.383561 0.000000 5.205095 2.410819 3.800117 4.822728 5.132834 5.525195 4.419079 3.133682 5.320559 6.315978 6.669597 1.392695 4.053162 0.000000 4.788071 2.397739 3.207621 3.604891 4.079225 5.882572 4.591044 3.285786 6.219569 6.240043 7.072250 1.391312 3.529321 2.416698 0.000000 4.104352 4.112871 2.096387 1.321778 1.361479 4.672255 4.209008 3.503741 5.409448 3.941097 5.942398 4.374213 2.096689 5.465541 4.060821 0.000000 6.934801 4.190762 5.017479 5.744365 5.488517 7.541172 6.409588 4.967639 7.432272 8.014157 8.804099 2.803262 4.846803 2.433097 2.433751 5.953959 0.000000 6.499501 3.677483 4.777809 5.743785 5.654371 6.819254 5.759678 4.386493 6.527571 7.496284 8.024068 2.406195 4.726458 1.391673 2.785176 6.155176 1.402761 0.000000 6.171362 3.667878 4.324125 4.772258 4.724676 7.110906 5.891781 4.495878 7.276510 7.433336 8.360257 2.404068 4.289112 2.783373 1.391172 4.956893 1.402626 2.406645 0.000000 8.406236 5.674694 6.365323 7.055963 6.520318 8.960361 7.876283 6.412841 8.766769 9.380394 10.252928 4.287190 6.015230 3.793623 3.793838 7.099364 1.483939 2.511788 2.511714 0.000000 9.326361 6.509478 7.487658 8.253502 7.824867 9.837542 8.736180 7.335376 9.540007 10.407912 11.056177 5.152431 7.211120 4.402150 4.870782 8.400002 2.511342 3.047999 3.689395 1.402479 0.000000 9.071129 6.502581 6.774439 7.333282 6.469651 9.620273 8.609111 7.102130 9.471297 9.835622 10.991844 5.145386 6.222271 4.866395 4.397178 7.126069 2.509735 3.688293 3.046089 1.402574 2.408518 0.000000 10.685006 7.881550 8.744133 9.480174 8.879573 11.169154 10.098796 8.674289 10.830105 11.688348 12.415614 6.513743 8.360799 5.773735 6.138494 9.517606 3.792265 4.401328 4.867647 2.430772 1.392488 2.782268 0.000000 10.462864 7.875796 8.141686 8.690653 7.711885 10.978346 9.989082 8.477973 10.769823 11.181818 12.358427 6.508114 7.524585 6.135155 5.769674 8.414415 3.791137 4.866853 4.399833 2.430757 2.782196 1.392440 2.408891 0.000000 11.205061 8.488388 9.037685 9.679457 8.835467 11.694684 10.669975 9.186465 11.398017 12.046367 13.021245 7.100877 8.503550 6.522883 6.522609 9.529577 4.297643 5.160826 5.160575 2.813705 2.416259 2.416289 1.394242 1.394270 0.000000 2.012827 2.476259 3.384459 3.978653 5.552138 2.150331 1.095928 2.088977 2.769745 3.489639 2.609995 3.761708 4.540547 4.294527 4.865469 5.207248 6.493530 5.684191 6.124492 7.959734 8.668019 8.842014 10.051193 10.201664 10.753122 0.000000 3.383121 2.064314 2.042305 3.306256 3.881883 2.798581 2.172474 1.093030 2.598012 3.555067 4.144162 2.597740 2.612172 2.867238 3.695104 4.119662 4.867557 4.072923 4.690545 6.245338 7.084518 6.979659 8.399856 8.311729 8.950637 2.462778 0.000000 4.064359 4.123000 4.203137 5.198784 5.958793 2.192815 2.729792 3.175667 1.095472 3.484534 2.818494 4.980993 4.801566 4.973551 6.214301 6.095239 7.253541 6.205711 7.234402 8.583302 9.218180 9.425451 10.523012 10.705274 11.210741 2.506553 2.624917 0.000000 4.218837 4.132272 3.272815 4.341716 4.557343 2.202723 2.926249 2.843461 1.094094 2.734929 3.477211 4.774894 3.480993 4.886547 5.781209 4.928339 6.814621 5.964351 6.714833 8.079216 8.902034 8.695239 10.144546 9.963792 10.632530 3.312954 2.186887 1.775208 0.000000 4.622273 5.332807 4.650498 5.461275 5.987092 2.171976 3.495285 4.093692 1.093311 2.811097 2.675044 6.218148 5.054650 6.360870 7.285493 6.145608 8.452408 7.529825 8.323102 9.752666 10.515024 10.423798 11.780018 11.698888 12.331312 3.697056 3.657692 1.764604 1.757551 0.000000 2.649322 4.712836 3.332580 3.046266 4.376508 2.181844 2.788536 3.596535 3.478270 1.091497 2.779395 5.805153 4.134938 6.719063 6.294020 3.727693 8.295628 7.906319 7.550411 9.681228 10.756678 10.096300 12.044679 11.458725 12.370138 3.751303 4.154136 4.336021 3.746589 3.812874 0.000000 3.465844 4.426401 2.560924 2.855711 3.302304 2.202112 2.924983 3.068518 2.761716 1.091677 3.477360 5.227276 2.885206 5.924940 5.763797 3.222191 7.412647 6.982354 6.847721 8.710816 9.796410 9.061963 11.027275 10.380327 11.297041 3.910126 3.246691 3.758653 2.524294 3.159536 1.769527 0.000000 3.955253 5.600319 4.159012 4.330195 5.034122 2.166960 3.518603 4.272671 2.781017 1.093771 2.690226 6.607089 4.628232 7.237235 7.291981 4.817600 8.973930 8.403878 8.451683 10.313057 11.325379 10.748507 12.589235 12.072979 12.937806 4.292961 4.402479 3.805718 3.077825 2.628583 1.766342 1.761287 0.000000 2.532326 4.978687 4.797998 4.795588 6.515330 2.180487 2.693042 4.200890 3.465176 2.772321 1.090943 6.326522 5.902262 7.066541 7.152058 5.870312 9.091653 8.429075 8.500295 10.562771 11.411102 11.269851 12.780742 12.654784 13.359541 2.913405 4.687374 3.797727 4.337953 3.706656 2.602793 3.801118 3.061916 0.000000 3.896588 5.813094 5.339238 5.630620 6.872295 2.178773 3.456123 4.763650 2.765427 2.715611 1.093737 7.039889 6.169600 7.535857 7.999119 6.525588 9.664943 8.860911 9.256614 11.088523 11.903167 11.786042 13.244039 13.138974 13.821923 3.637212 4.876525 3.217443 3.732774 2.482121 3.098636 3.712388 2.441058 1.774885 0.000000 3.282288 4.846520 5.116691 5.547696 7.038274 2.189342 2.736486 4.123716 2.731630 3.470052 1.094850 6.114802 6.138470 6.526634 7.205013 6.666499 8.796660 7.900338 8.466710 10.242274 10.924610 11.099333 12.295396 12.450994 13.006777 2.397297 4.261881 2.599908 3.782988 2.956171 3.797677 4.343666 3.695515 1.769084 1.769729 0.000000 0.970372 2.914224 2.513793 1.989600 4.179914 2.897842 1.954527 2.484089 4.222476 2.969633 3.578159 4.085071 3.798272 5.253586 4.443145 3.244011 6.706764 6.448017 5.809157 8.142731 9.168826 8.675472 10.491954 10.063521 10.900372 2.787220 3.509110 4.630234 4.424919 5.034333 2.460120 3.213235 3.995294 3.192157 4.467792 4.121474 0.000000 4.985628 3.684134 2.138467 3.237549 2.147080 4.399054 4.136105 2.863160 4.161994 4.277416 5.937763 3.479815 1.079008 3.766421 3.813339 3.154569 4.598833 4.314444 4.356992 5.678852 6.791321 5.931742 7.907578 7.182965 8.084409 4.802731 2.504448 4.614253 3.228873 4.936961 4.834798 3.366596 5.005948 6.403956 6.446943 6.365952 4.627485 0.000000 5.183376 2.638335 4.114385 5.249858 5.665172 5.179477 4.208247 3.147535 4.780982 6.165508 6.216927 2.145527 4.454980 1.084250 3.394202 6.006134 3.418655 2.159206 3.867532 4.669459 5.089759 5.794361 6.434753 7.005547 7.285626 3.886811 2.649300 4.258316 4.448939 5.778076 6.678444 5.886346 7.004524 6.728723 7.042809 5.943867 5.410104 4.066100 0.000000 4.404843 2.607439 3.087026 3.057018 3.858566 5.825761 4.512741 3.401972 6.412422 6.018880 6.950958 2.137276 3.575084 3.389436 1.083099 3.514594 3.421896 3.868059 2.164092 4.674091 5.800325 5.092994 7.011823 6.438659 7.291067 4.926571 4.071040 6.526859 6.049819 7.456792 5.891706 5.588627 7.096399 6.877371 7.886616 7.189231 3.909280 4.138909 4.274473 0.000000 4.698478 5.005002 3.136646 2.101133 2.153875 5.464542 5.040534 4.490680 6.326739 4.573111 6.609234 5.270581 3.138063 6.426278 4.780392 1.079121 6.715057 7.056588 5.607053 7.782433 9.119564 7.681780 10.182410 8.917395 10.097872 6.055707 5.172933 7.057434 5.900913 6.999505 4.159523 3.938288 5.367792 6.401068 7.151029 7.399502 3.760380 4.166983 7.018379 4.071662 0.000000 7.339903 4.550408 5.639133 6.698670 6.481112 7.427949 6.478859 5.161018 6.939781 8.180689 8.603203 3.385908 5.500820 2.143037 3.869022 7.091935 2.154281 1.083943 3.391876 2.719429 2.816479 3.949311 4.065013 4.918513 4.971121 6.307362 4.671586 6.520294 6.358573 7.880106 8.686052 7.668819 9.021947 9.101909 9.389984 8.399893 7.361092 4.925935 2.480700 4.951864 8.022679 0.000000 6.818801 4.536492 4.960052 5.177889 5.008350 7.911378 6.693160 5.335173 8.173669 8.093449 9.163374 3.383195 4.844651 3.866944 2.141656 5.175104 2.153722 3.391451 1.083781 2.718926 3.946601 2.818401 4.916200 4.066055 4.970418 7.005221 5.621800 8.204916 7.592947 9.208042 8.115709 7.468847 9.118477 9.224468 10.057210 9.335973 6.347455 5.018594 4.951014 2.488074 5.645763 4.291879 0.000000 9.083981 6.244133 7.511922 8.339286 8.141368 9.589401 8.457742 7.149140 9.261078 10.308516 10.714127 4.964562 7.387960 4.068199 4.920556 8.648162 2.718337 2.819748 3.945884 2.153832 1.084259 3.393082 2.146851 3.866212 3.395683 8.258466 6.871203 8.826294 8.714153 10.240099 10.678947 9.789515 11.222818 11.088031 11.580776 10.481836 9.036277 6.957261 4.604102 5.898507 9.428216 2.426893 4.400520 0.000000 8.612120 6.231135 6.179944 6.630737 5.622132 9.175681 8.216009 6.708014 9.114892 9.239898 10.585596 4.951196 5.542692 4.912685 4.058151 6.284686 2.715488 3.943973 2.815676 2.153847 3.393042 1.084260 3.866315 2.146948 3.395809 8.575330 6.661712 9.189266 8.310522 10.050498 9.452368 8.419284 10.145593 10.822137 11.352349 10.794498 8.124239 5.352118 5.892201 4.604620 6.771479 4.404747 2.430785 4.292252 0.000000 11.431531 8.600096 9.618552 10.395565 9.871095 11.892311 10.814677 9.436129 11.497706 12.501925 13.085868 7.264636 9.286027 6.422166 6.996967 10.499701 4.657367 5.077496 5.783955 3.409002 2.147291 3.866565 1.084342 3.393638 2.152781 10.678519 9.122538 11.109227 10.850231 12.436599 12.884366 11.880462 13.393254 13.475644 13.919113 12.891019 11.302277 8.796478 6.971722 7.894975 11.190652 4.589198 5.884961 2.466290 4.950646 0.000000 11.059515 8.590591 8.622420 9.082609 7.928189 11.567668 10.629714 9.110317 11.390566 11.643146 12.986036 7.255500 7.904918 6.991673 6.415481 8.658585 4.655634 5.782691 5.075056 3.408915 3.866476 2.147103 3.393671 1.084319 2.152875 10.928209 8.973279 11.409755 10.540785 12.292749 11.891455 10.787251 12.512750 13.260441 13.736561 13.151584 10.585800 7.602108 7.888138 6.974392 9.065007 5.888230 4.590901 4.950522 2.466251 4.292934 0.000000 12.285158 9.572406 10.087813 10.715984 9.797348 12.757386 11.748858 10.260899 12.433164 13.090036 14.092618 8.184894 9.510794 7.590873 7.590445 10.517012 5.381663 6.220154 6.219803 3.897725 3.399268 3.399281 2.154450 2.154480 1.084020 11.831906 10.008914 12.245184 11.648383 13.350224 13.419771 12.320116 13.968738 14.438815 14.883048 14.077085 11.969749 9.074130 8.328030 8.333526 11.051804 5.967379 5.966517 4.290802 4.290939 2.483528 2.483683 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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5677602 0.0962852 0.0899189 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= 1.07D-06 NBF= 688 NBsUse= 686 1.00D-06 EigRej= 7.25D-07 NBFU= 686 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= 702 701 702 702 702 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.00889621239 -1091.00889621248 -0.000000000091 -1091.00889621 2 1.086340702946e+03 -6.832552472439e+03 2.508011870328e+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 4.8015 258.22 0.4526 0.000 88 91 0.10264 90 91 0.64265 90 92 -0.23212 -1090.83244325 2 Singlet-A 4.8418 256.07 0.0931 0.000 87 91 0.16367 88 91 -0.25340 90 91 0.25654 90 92 0.55890 90 93 0.10204 3 Singlet-A 4.9354 251.21 0.0008 0.000 89 91 0.44752 90 94 0.51702 4 Singlet-A 5.1671 239.95 0.0154 0.000 90 93 0.68764 5 Singlet-A 5.5781 222.27 0.0247 0.000 86 94 0.16393 87 91 -0.12447 88 91 0.18617 89 91 0.42522 90 92 0.14113 90 94 -0.35549 90 95 -0.24481 6 Singlet-A 5.6378 219.92 0.0043 0.000 87 91 -0.12626 88 91 0.13983 89 91 0.13440 90 95 0.59675 90 96 -0.21079 7 Singlet-A 5.6718 218.60 0.0611 0.000 86 92 0.27851 87 91 -0.27136 88 91 0.34674 89 91 -0.20984 89 92 0.11486 90 92 0.25295 90 94 0.22188 90 95 -0.13264 8 Singlet-A 5.6740 218.51 0.0025 0.000 87 91 0.51857 87 93 0.15048 88 91 0.40077 88 93 0.11069 90 97 -0.10979 9 Singlet-A 5.7213 216.71 0.0038 0.000 89 92 0.67976 10 Singlet-A 5.7551 215.43 0.0041 0.000 86 91 0.51695 87 91 -0.13246 90 96 0.15304 90 97 -0.39393 PT37789.800S Thu Jul 8 02:27:47 2021 GINC-CIBELES2-176 PAULAPLA 08-Jul-2021 0 Electronic spectrum bitertanol_RR CONF66 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0088962 RMSD=2.781e-10 PG=C01 [X(C20H23N3O2)] 0 -3.8114030131 -1.6058927184 -1.2128393768 0 -1.1314634969 -1.5757895799 -0.2566263023 0 -1.9339647492 0.624349172 -0.5904027259 0 -2.3381503856 0.7006609424 -1.8871072958 0 -1.3776782024 2.64317753 -1.2468286677 0 -4.6096101977 -0.4486614862 0.8217918283 0 -3.4663415405 -1.2427502669 0.1100806347 0 -2.065956229 -0.6054029786 0.1878004553 0 -4.2092550572 -0.0986602244 2.2669407576 0 -5.0013495492 0.8320195858 0.0635027568 0 -5.8290742813 -1.3919104423 0.8595740088 0 0.2000621548 -1.2117044385 -0.1154510612 0 -1.3512651815 1.7927545439 -0.2383233012 0 0.8353308728 -1.3391927681 1.1173423412 0 0.898102023 -0.7421380179 -1.2236008821 0 -1.9902858244 1.9287001672 -2.2306272948 0 2.9003971498 -0.5034190837 0.1391067033 0 2.1756745274 -0.9851374857 1.2393172847 0 2.2385197498 -0.3935811832 -1.09264533 0 4.3280397733 -0.121828094 0.274381252 0 5.2151700717 -0.906087248 1.0259686408 0 4.8236539981 1.034212268 -0.3462230407 0 6.5541893947 -0.5458761829 1.1536375545 0 6.1627381573 1.3942955292 -0.2194092755 0 7.0338028896 0.6059755973 0.5314487069 0 -3.3502752012 -2.1840484633 0.6592103747 0 -1.8423496417 -0.3189896174 1.2186654841 0 -3.8299628589 -0.9758890632 2.8023524194 0 -3.448577921 0.6865419475 2.3101829045 0 -5.0792368142 0.2702780991 2.8167998829 0 -5.2439785928 0.6102221733 -0.9773152991 0 -4.2115596596 1.5855277414 0.0782008232 0 -5.8865872624 1.2770353576 0.5268051759 0 -6.1074043007 -1.7012175006 -0.1488995052 0 -6.6843492624 -0.8892835909 1.3201525803 0 -5.6130613309 -2.2925216865 1.4434704441 0 -3.5021476582 -0.9113364919 -1.8158111556 0 -0.9327851196 1.9650776299 0.7411858122 0 0.2795610468 -1.7170150918 1.9682060036 0 0.3828550886 -0.6630663558 -2.1730063488 0 -2.1844125799 2.319639363 -3.2175338154 0 2.662199354 -1.0680696787 2.2043807805 0 2.7846821578 -0.0485927486 -1.9628589211 0 4.8578898963 -1.8174506219 1.4922140326 0 4.1489081813 1.6669473674 -0.9118950619 0 7.2258298185 -1.1708375324 1.731668777 0 6.5240483739 2.2964917541 -0.7002875597 0 8.0762990973 0.8862232783 0.6302550208 Gaussian 16 8-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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/gas/CONF66/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 CONF66 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 2147.2455282537 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 -0.0545253008 0.000000 2.845580 0.000000 2.980970 2.365592 0.000000 2.818741 3.049064 1.360379 0.000000 4.896812 4.340600 2.194543 2.259609 0.000000 2.473063 3.811943 3.210097 3.717339 4.927884 0.000000 1.414587 2.386848 2.514939 3.006397 4.615642 1.563385 0.000000 2.451399 1.418606 1.461271 2.466807 3.617342 2.626155 1.540562 0.000000 3.812992 4.245362 3.723453 4.625588 5.280348 1.539883 2.552040 3.028753 0.000000 2.998072 4.569031 3.143178 3.303750 4.257729 1.539028 2.581296 3.270805 2.519666 0.000000 2.900290 4.831900 4.619482 4.910159 6.366616 1.542154 2.483243 3.902683 2.505393 2.502943 0.000000 4.177499 1.387605 2.854951 3.638465 4.316178 4.959194 3.673465 2.365249 5.133881 5.591379 6.110126 0.000000 4.307292 3.375757 1.352283 2.210226 1.319470 4.094460 3.716076 2.538410 4.245221 3.786453 5.603414 3.383561 0.000000 5.205095 2.410819 3.800117 4.822728 5.132834 5.525195 4.419079 3.133682 5.320559 6.315978 6.669597 1.392695 4.053162 0.000000 4.788071 2.397739 3.207621 3.604891 4.079225 5.882572 4.591044 3.285786 6.219569 6.240043 7.072250 1.391312 3.529321 2.416698 0.000000 4.104352 4.112871 2.096387 1.321778 1.361479 4.672255 4.209008 3.503741 5.409448 3.941097 5.942398 4.374213 2.096689 5.465541 4.060821 0.000000 6.934801 4.190762 5.017479 5.744365 5.488517 7.541172 6.409588 4.967639 7.432272 8.014157 8.804099 2.803262 4.846803 2.433097 2.433751 5.953959 0.000000 6.499501 3.677483 4.777809 5.743785 5.654371 6.819254 5.759678 4.386493 6.527571 7.496284 8.024068 2.406195 4.726458 1.391673 2.785176 6.155176 1.402761 0.000000 6.171362 3.667878 4.324125 4.772258 4.724676 7.110906 5.891781 4.495878 7.276510 7.433336 8.360257 2.404068 4.289112 2.783373 1.391172 4.956893 1.402626 2.406645 0.000000 8.406236 5.674694 6.365323 7.055963 6.520318 8.960361 7.876283 6.412841 8.766769 9.380394 10.252928 4.287190 6.015230 3.793623 3.793838 7.099364 1.483939 2.511788 2.511714 0.000000 9.326361 6.509478 7.487658 8.253502 7.824867 9.837542 8.736180 7.335376 9.540007 10.407912 11.056177 5.152431 7.211120 4.402150 4.870782 8.400002 2.511342 3.047999 3.689395 1.402479 0.000000 9.071129 6.502581 6.774439 7.333282 6.469651 9.620273 8.609111 7.102130 9.471297 9.835622 10.991844 5.145386 6.222271 4.866395 4.397178 7.126069 2.509735 3.688293 3.046089 1.402574 2.408518 0.000000 10.685006 7.881550 8.744133 9.480174 8.879573 11.169154 10.098796 8.674289 10.830105 11.688348 12.415614 6.513743 8.360799 5.773735 6.138494 9.517606 3.792265 4.401328 4.867647 2.430772 1.392488 2.782268 0.000000 10.462864 7.875796 8.141686 8.690653 7.711885 10.978346 9.989082 8.477973 10.769823 11.181818 12.358427 6.508114 7.524585 6.135155 5.769674 8.414415 3.791137 4.866853 4.399833 2.430757 2.782196 1.392440 2.408891 0.000000 11.205061 8.488388 9.037685 9.679457 8.835467 11.694684 10.669975 9.186465 11.398017 12.046367 13.021245 7.100877 8.503550 6.522883 6.522609 9.529577 4.297643 5.160826 5.160575 2.813705 2.416259 2.416289 1.394242 1.394270 0.000000 2.012827 2.476259 3.384459 3.978653 5.552138 2.150331 1.095928 2.088977 2.769745 3.489639 2.609995 3.761708 4.540547 4.294527 4.865469 5.207248 6.493530 5.684191 6.124492 7.959734 8.668019 8.842014 10.051193 10.201664 10.753122 0.000000 3.383121 2.064314 2.042305 3.306256 3.881883 2.798581 2.172474 1.093030 2.598012 3.555067 4.144162 2.597740 2.612172 2.867238 3.695104 4.119662 4.867557 4.072923 4.690545 6.245338 7.084518 6.979659 8.399856 8.311729 8.950637 2.462778 0.000000 4.064359 4.123000 4.203137 5.198784 5.958793 2.192815 2.729792 3.175667 1.095472 3.484534 2.818494 4.980993 4.801566 4.973551 6.214301 6.095239 7.253541 6.205711 7.234402 8.583302 9.218180 9.425451 10.523012 10.705274 11.210741 2.506553 2.624917 0.000000 4.218837 4.132272 3.272815 4.341716 4.557343 2.202723 2.926249 2.843461 1.094094 2.734929 3.477211 4.774894 3.480993 4.886547 5.781209 4.928339 6.814621 5.964351 6.714833 8.079216 8.902034 8.695239 10.144546 9.963792 10.632530 3.312954 2.186887 1.775208 0.000000 4.622273 5.332807 4.650498 5.461275 5.987092 2.171976 3.495285 4.093692 1.093311 2.811097 2.675044 6.218148 5.054650 6.360870 7.285493 6.145608 8.452408 7.529825 8.323102 9.752666 10.515024 10.423798 11.780018 11.698888 12.331312 3.697056 3.657692 1.764604 1.757551 0.000000 2.649322 4.712836 3.332580 3.046266 4.376508 2.181844 2.788536 3.596535 3.478270 1.091497 2.779395 5.805153 4.134938 6.719063 6.294020 3.727693 8.295628 7.906319 7.550411 9.681228 10.756678 10.096300 12.044679 11.458725 12.370138 3.751303 4.154136 4.336021 3.746589 3.812874 0.000000 3.465844 4.426401 2.560924 2.855711 3.302304 2.202112 2.924983 3.068518 2.761716 1.091677 3.477360 5.227276 2.885206 5.924940 5.763797 3.222191 7.412647 6.982354 6.847721 8.710816 9.796410 9.061963 11.027275 10.380327 11.297041 3.910126 3.246691 3.758653 2.524294 3.159536 1.769527 0.000000 3.955253 5.600319 4.159012 4.330195 5.034122 2.166960 3.518603 4.272671 2.781017 1.093771 2.690226 6.607089 4.628232 7.237235 7.291981 4.817600 8.973930 8.403878 8.451683 10.313057 11.325379 10.748507 12.589235 12.072979 12.937806 4.292961 4.402479 3.805718 3.077825 2.628583 1.766342 1.761287 0.000000 2.532326 4.978687 4.797998 4.795588 6.515330 2.180487 2.693042 4.200890 3.465176 2.772321 1.090943 6.326522 5.902262 7.066541 7.152058 5.870312 9.091653 8.429075 8.500295 10.562771 11.411102 11.269851 12.780742 12.654784 13.359541 2.913405 4.687374 3.797727 4.337953 3.706656 2.602793 3.801118 3.061916 0.000000 3.896588 5.813094 5.339238 5.630620 6.872295 2.178773 3.456123 4.763650 2.765427 2.715611 1.093737 7.039889 6.169600 7.535857 7.999119 6.525588 9.664943 8.860911 9.256614 11.088523 11.903167 11.786042 13.244039 13.138974 13.821923 3.637212 4.876525 3.217443 3.732774 2.482121 3.098636 3.712388 2.441058 1.774885 0.000000 3.282288 4.846520 5.116691 5.547696 7.038274 2.189342 2.736486 4.123716 2.731630 3.470052 1.094850 6.114802 6.138470 6.526634 7.205013 6.666499 8.796660 7.900338 8.466710 10.242274 10.924610 11.099333 12.295396 12.450994 13.006777 2.397297 4.261881 2.599908 3.782988 2.956171 3.797677 4.343666 3.695515 1.769084 1.769729 0.000000 0.970372 2.914224 2.513793 1.989600 4.179914 2.897842 1.954527 2.484089 4.222476 2.969633 3.578159 4.085071 3.798272 5.253586 4.443145 3.244011 6.706764 6.448017 5.809157 8.142731 9.168826 8.675472 10.491954 10.063521 10.900372 2.787220 3.509110 4.630234 4.424919 5.034333 2.460120 3.213235 3.995294 3.192157 4.467792 4.121474 0.000000 4.985628 3.684134 2.138467 3.237549 2.147080 4.399054 4.136105 2.863160 4.161994 4.277416 5.937763 3.479815 1.079008 3.766421 3.813339 3.154569 4.598833 4.314444 4.356992 5.678852 6.791321 5.931742 7.907578 7.182965 8.084409 4.802731 2.504448 4.614253 3.228873 4.936961 4.834798 3.366596 5.005948 6.403956 6.446943 6.365952 4.627485 0.000000 5.183376 2.638335 4.114385 5.249858 5.665172 5.179477 4.208247 3.147535 4.780982 6.165508 6.216927 2.145527 4.454980 1.084250 3.394202 6.006134 3.418655 2.159206 3.867532 4.669459 5.089759 5.794361 6.434753 7.005547 7.285626 3.886811 2.649300 4.258316 4.448939 5.778076 6.678444 5.886346 7.004524 6.728723 7.042809 5.943867 5.410104 4.066100 0.000000 4.404843 2.607439 3.087026 3.057018 3.858566 5.825761 4.512741 3.401972 6.412422 6.018880 6.950958 2.137276 3.575084 3.389436 1.083099 3.514594 3.421896 3.868059 2.164092 4.674091 5.800325 5.092994 7.011823 6.438659 7.291067 4.926571 4.071040 6.526859 6.049819 7.456792 5.891706 5.588627 7.096399 6.877371 7.886616 7.189231 3.909280 4.138909 4.274473 0.000000 4.698478 5.005002 3.136646 2.101133 2.153875 5.464542 5.040534 4.490680 6.326739 4.573111 6.609234 5.270581 3.138063 6.426278 4.780392 1.079121 6.715057 7.056588 5.607053 7.782433 9.119564 7.681780 10.182410 8.917395 10.097872 6.055707 5.172933 7.057434 5.900913 6.999505 4.159523 3.938288 5.367792 6.401068 7.151029 7.399502 3.760380 4.166983 7.018379 4.071662 0.000000 7.339903 4.550408 5.639133 6.698670 6.481112 7.427949 6.478859 5.161018 6.939781 8.180689 8.603203 3.385908 5.500820 2.143037 3.869022 7.091935 2.154281 1.083943 3.391876 2.719429 2.816479 3.949311 4.065013 4.918513 4.971121 6.307362 4.671586 6.520294 6.358573 7.880106 8.686052 7.668819 9.021947 9.101909 9.389984 8.399893 7.361092 4.925935 2.480700 4.951864 8.022679 0.000000 6.818801 4.536492 4.960052 5.177889 5.008350 7.911378 6.693160 5.335173 8.173669 8.093449 9.163374 3.383195 4.844651 3.866944 2.141656 5.175104 2.153722 3.391451 1.083781 2.718926 3.946601 2.818401 4.916200 4.066055 4.970418 7.005221 5.621800 8.204916 7.592947 9.208042 8.115709 7.468847 9.118477 9.224468 10.057210 9.335973 6.347455 5.018594 4.951014 2.488074 5.645763 4.291879 0.000000 9.083981 6.244133 7.511922 8.339286 8.141368 9.589401 8.457742 7.149140 9.261078 10.308516 10.714127 4.964562 7.387960 4.068199 4.920556 8.648162 2.718337 2.819748 3.945884 2.153832 1.084259 3.393082 2.146851 3.866212 3.395683 8.258466 6.871203 8.826294 8.714153 10.240099 10.678947 9.789515 11.222818 11.088031 11.580776 10.481836 9.036277 6.957261 4.604102 5.898507 9.428216 2.426893 4.400520 0.000000 8.612120 6.231135 6.179944 6.630737 5.622132 9.175681 8.216009 6.708014 9.114892 9.239898 10.585596 4.951196 5.542692 4.912685 4.058151 6.284686 2.715488 3.943973 2.815676 2.153847 3.393042 1.084260 3.866315 2.146948 3.395809 8.575330 6.661712 9.189266 8.310522 10.050498 9.452368 8.419284 10.145593 10.822137 11.352349 10.794498 8.124239 5.352118 5.892201 4.604620 6.771479 4.404747 2.430785 4.292252 0.000000 11.431531 8.600096 9.618552 10.395565 9.871095 11.892311 10.814677 9.436129 11.497706 12.501925 13.085868 7.264636 9.286027 6.422166 6.996967 10.499701 4.657367 5.077496 5.783955 3.409002 2.147291 3.866565 1.084342 3.393638 2.152781 10.678519 9.122538 11.109227 10.850231 12.436599 12.884366 11.880462 13.393254 13.475644 13.919113 12.891019 11.302277 8.796478 6.971722 7.894975 11.190652 4.589198 5.884961 2.466290 4.950646 0.000000 11.059515 8.590591 8.622420 9.082609 7.928189 11.567668 10.629714 9.110317 11.390566 11.643146 12.986036 7.255500 7.904918 6.991673 6.415481 8.658585 4.655634 5.782691 5.075056 3.408915 3.866476 2.147103 3.393671 1.084319 2.152875 10.928209 8.973279 11.409755 10.540785 12.292749 11.891455 10.787251 12.512750 13.260441 13.736561 13.151584 10.585800 7.602108 7.888138 6.974392 9.065007 5.888230 4.590901 4.950522 2.466251 4.292934 0.000000 12.285158 9.572406 10.087813 10.715984 9.797348 12.757386 11.748858 10.260899 12.433164 13.090036 14.092618 8.184894 9.510794 7.590873 7.590445 10.517012 5.381663 6.220154 6.219803 3.897725 3.399268 3.399281 2.154450 2.154480 1.084020 11.831906 10.008914 12.245184 11.648383 13.350224 13.419771 12.320116 13.968738 14.438815 14.883048 14.077085 11.969749 9.074130 8.328030 8.333526 11.051804 5.967379 5.966517 4.290802 4.290939 2.483528 2.483683 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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5677602 0.0962852 0.0899189 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= 1.08D-06 NBF= 1182 NBsUse= 1178 1.00D-06 EigRej= 9.56D-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= 1291 1291 1291 1291 1291 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.01535664750 -1091.08372768919 -0.068371041691 -1091.08364314052 0.000084548670 -1091.08401676706 -0.000373626541 -1091.08407955149 -0.000062784426 -1091.08408655473 -0.000007003236 -1091.08408733519 -0.000000780462 -1091.08408741475 -0.000000079560 -1091.08408742084 -0.000000006088 -1091.08408742159 -0.000000000755 -1091.08408742164 -0.000000000051 -1091.08408742134 0.000000000304 -1091.08408742186 -0.000000000523 -1091.08408742 13 1.085998070469e+03 -6.832641197582e+03 2.508368036738e+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. PT31075.500S Thu Jul 8 03:02:26 2021 GINC-CIBELES2-176 PAULAPLA 08-Jul-2021 0 Single Point bitertanol_RR CONF66 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0840874 RMSD=1.346e-09 Dipole=0.5303651,0.339794,1.0204962 Quadrupole=4.3999608,-8.8165132,4.4165524,-2.8164407,-3.4677686,-5.3178169 PG=C01 [X(C20H23N3O2)] 0 -3.8114030131 -1.6058927184 -1.2128393768 0 -1.1314634969 -1.5757895799 -0.2566263023 0 -1.9339647492 0.624349172 -0.5904027259 0 -2.3381503856 0.7006609424 -1.8871072958 0 -1.3776782024 2.64317753 -1.2468286677 0 -4.6096101977 -0.4486614862 0.8217918283 0 -3.4663415405 -1.2427502669 0.1100806347 0 -2.065956229 -0.6054029786 0.1878004553 0 -4.2092550572 -0.0986602244 2.2669407576 0 -5.0013495492 0.8320195858 0.0635027568 0 -5.8290742813 -1.3919104423 0.8595740088 0 0.2000621548 -1.2117044385 -0.1154510612 0 -1.3512651815 1.7927545439 -0.2383233012 0 0.8353308728 -1.3391927681 1.1173423412 0 0.898102023 -0.7421380179 -1.2236008821 0 -1.9902858244 1.9287001672 -2.2306272948 0 2.9003971498 -0.5034190837 0.1391067033 0 2.1756745274 -0.9851374857 1.2393172847 0 2.2385197498 -0.3935811832 -1.09264533 0 4.3280397733 -0.121828094 0.274381252 0 5.2151700717 -0.906087248 1.0259686408 0 4.8236539981 1.034212268 -0.3462230407 0 6.5541893947 -0.5458761829 1.1536375545 0 6.1627381573 1.3942955292 -0.2194092755 0 7.0338028896 0.6059755973 0.5314487069 0 -3.3502752012 -2.1840484633 0.6592103747 0 -1.8423496417 -0.3189896174 1.2186654841 0 -3.8299628589 -0.9758890632 2.8023524194 0 -3.448577921 0.6865419475 2.3101829045 0 -5.0792368142 0.2702780991 2.8167998829 0 -5.2439785928 0.6102221733 -0.9773152991 0 -4.2115596596 1.5855277414 0.0782008232 0 -5.8865872624 1.2770353576 0.5268051759 0 -6.1074043007 -1.7012175006 -0.1488995052 0 -6.6843492624 -0.8892835909 1.3201525803 0 -5.6130613309 -2.2925216865 1.4434704441 0 -3.5021476582 -0.9113364919 -1.8158111556 0 -0.9327851196 1.9650776299 0.7411858122 0 0.2795610468 -1.7170150918 1.9682060036 0 0.3828550886 -0.6630663558 -2.1730063488 0 -2.1844125799 2.319639363 -3.2175338154 0 2.662199354 -1.0680696787 2.2043807805 0 2.7846821578 -0.0485927486 -1.9628589211 0 4.8578898963 -1.8174506219 1.4922140326 0 4.1489081813 1.6669473674 -0.9118950619 0 7.2258298185 -1.1708375324 1.731668777 0 6.5240483739 2.2964917541 -0.7002875597 0 8.0762990973 0.8862232783 0.6302550208