Gaussian 16 GINC-DEPAZ05 PAULAPLA Optimization ipconazole_RRR CONF16 octanol EM64L-G16RevC.01 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 89 89 658 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C18H24ClN3O)] C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 309.66509999999977 0 1 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615848/Gau-21554.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615848/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/octanol/CONF16/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 ipconazole_RRR CONF16 octanol 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7348 1.4119 0.9629 1.3351 1.4483 1.3359 1.3095 1.3125 1.3462 1.5709 1.546 1.5388 1.5343 1.5367 1.0937 1.5229 1.5302 1.097 1.5221 1.0928 1.0908 1.0956 1.0907 1.5276 1.5267 1.0992 1.0901 1.0897 1.5033 1.0928 1.0939 1.0917 1.0917 1.0894 1.0925 1.0918 1.0916 1.3932 1.3915 1.0789 1.3862 1.0838 1.3878 1.0834 1.3862 1.0818 1.3848 1.0817 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 110.2137 122.1477 109.6206 128.1685 102.8266 102.5592 115.4638 107.3714 108.3006 104.522 110.3772 110.7088 105.5362 116.7824 106.2626 115.7962 106.082 105.5323 104.3641 116.6982 105.038 115.6027 106.8749 107.4132 103.7816 111.6373 112.2266 108.947 113.1699 107.1133 102.2152 110.9063 112.618 110.9121 113.0904 107.1463 114.8123 109.9129 108.1552 109.8232 107.9714 105.741 112.639 106.9864 107.3183 110.3288 111.5698 107.7558 111.2508 110.5505 109.6243 109.2022 109.2472 106.857 111.557 110.2344 113.0234 106.8291 107.5142 107.3954 111.593 111.1223 111.3645 107.2724 107.7789 107.5017 120.5415 121.3312 118.0895 110.1909 123.0593 126.7409 121.4192 119.8428 118.7378 121.4123 119.8145 118.7731 119.0945 120.2079 120.6975 119.1023 120.1801 120.7176 114.8027 121.7624 123.4333 119.5332 119.5855 120.8812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 46 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 20 45.4831 161.5854 -78.8292 -177.2903 0.0384 92.2195 -146.3824 -30.9615 -84.5795 36.8186 152.2395 -0.0459 178.9385 177.0771 -3.9385 -0.0197 -179.5647 0.0312 -178.9066 -0.0067 179.5297 115.9782 -14.2829 -131.6509 -1.7288 -131.99 110.642 -120.7996 108.9392 -8.4288 -147.7977 83.2926 -35.5212 -24.6781 -153.5879 87.5984 94.1681 -34.7417 -153.5554 65.1456 -54.3314 -174.078 -62.1497 178.3734 58.6267 -177.3884 63.1346 -56.612 27.4736 -89.7175 150.0125 158.3043 41.1132 -79.1569 -85.024 157.7848 37.5148 75.6539 -159.9547 -44.9656 -49.6003 74.7911 -170.2198 -166.5797 -42.1883 72.8008 42.0415 -76.2291 163.7026 171.6097 53.3392 -66.7291 -68.9094 172.82 52.7517 -171.7644 66.7237 -50.8223 64.9437 -56.5682 -174.1142 -54.2416 -175.7535 66.7005 -43.0131 75.2534 -164.3493 76.0395 -165.694 -45.2967 -164.926 -46.6595 73.7378 70.5952 -170.8897 -50.7011 -53.8435 64.6716 -175.1398 -168.6842 -50.1691 70.0195 -62.5252 177.7905 57.9687 64.7058 -54.9785 -174.8003 -179.0396 61.276 -58.5457 78.2809 -99.4413 -159.4242 22.8537 -42.8821 139.3957 -177.5464 2.6188 0.2481 -179.5866 177.4942 -2.4773 -0.282 179.7464 0.0229 -179.8847 179.8594 -0.0482 0.0441 -179.9687 -179.9841 0.0032 179.8591 -0.2714 -0.2337 179.6358 -179.892 0.2386 0.1208 -179.7486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 681 A 658 A 1037 681 2086.2098382744 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 658 RedAO= T EigKep= 1.01D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 6.70D-07 NBFU= 656 Berny optimization. local minimum Step number 17 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00277 0.00383 0.00403 0.00413 0.00519 0.00631 0.00653 0.00781 0.00964 0.01598 0.01713 0.02120 0.02201 0.02223 0.02237 0.02250 0.02268 0.02270 0.02276 0.02285 0.02459 0.02606 0.02639 0.03380 0.03626 0.03984 0.04029 0.04210 0.04385 0.04678 0.04826 0.04879 0.05201 0.05285 0.05358 0.05384 0.05432 0.05476 0.05518 0.05589 0.05615 0.05812 0.06063 0.06280 0.06532 0.06856 0.06923 0.07203 0.07528 0.08193 0.09328 0.09888 0.09967 0.11726 0.12754 0.12876 0.15420 0.15726 0.15911 0.15962 0.15998 0.15999 0.16000 0.16000 0.16003 0.16003 0.16008 0.16029 0.16086 0.16614 0.17235 0.17523 0.18269 0.19183 0.19923 0.20580 0.22000 0.22279 0.23339 0.23490 0.24122 0.24993 0.25004 0.25213 0.26343 0.27512 0.27776 0.28278 0.28985 0.29326 0.29480 0.29620 0.30237 0.30333 0.31785 0.32870 0.33713 0.34068 0.34206 0.34295 0.34388 0.34527 0.34558 0.34581 0.34608 0.34625 0.34693 0.34722 0.34790 0.34808 0.34868 0.35070 0.35289 0.35549 0.35613 0.35781 0.35787 0.36117 0.36136 0.36777 0.39996 0.43033 0.43127 0.43807 0.47101 0.47399 0.48031 0.49204 0.49490 0.52261 0.54879 0.55423 0.59415 0.63458 -3.42210626e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 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1.78980 1.92528 1.95791 1.92999 1.98221 1.87855 1.99829 1.92376 1.87534 1.91645 1.88399 1.86008 1.97684 1.86141 1.87148 1.91504 1.93417 1.90209 1.95463 1.92117 1.90481 1.90454 1.90284 1.87402 1.93815 1.92124 1.96123 1.87229 1.88220 1.88563 1.93579 1.93457 1.94396 1.87763 1.88514 1.88430 2.10296 2.11635 2.06347 1.92512 2.14189 2.21614 2.11852 2.08729 2.07737 2.11844 2.08874 2.07601 2.07331 2.10648 2.10339 2.07345 2.10574 2.10400 1.99942 2.12689 2.15687 2.08185 2.08215 2.11917 0.92185 2.93488 -1.25567 -3.09170 0.00046 1.57222 -2.60263 -0.56709 -1.50987 0.59846 2.63401 -0.00127 3.13222 3.08697 -0.06274 0.00048 -3.13560 0.00145 -3.13160 -0.00122 3.13476 1.89826 -0.39001 -2.43356 -0.12867 -2.41695 1.82269 -2.23549 1.75942 -0.28414 -2.46617 1.56317 -0.50385 -0.34178 -2.59562 1.62053 1.76202 -0.49182 -2.55884 1.16590 -0.91182 -3.01317 -1.04551 -3.12322 1.05861 -3.08299 1.12249 -0.97887 0.55168 -1.48875 2.68990 2.84043 0.80001 -1.30453 -1.38801 2.85475 0.75021 1.36812 -2.74431 -0.72408 -0.82348 1.34728 -2.91568 -2.87938 -0.70862 1.31161 0.68826 -1.36773 2.82140 2.95529 0.89930 -1.19476 -1.23796 2.98923 0.89518 -3.00212 1.15905 -0.89350 1.12103 -1.00099 -3.05354 -0.96570 -3.08771 1.14292 -0.76902 1.28362 -2.88559 1.29611 -2.93443 -0.82046 -2.89182 -0.83918 1.27479 1.24224 -2.97015 -0.86770 -0.93240 1.13840 -3.04233 -2.95358 -0.88279 1.21967 -1.08743 3.11119 1.01282 1.12970 -0.95487 -3.05324 -3.11722 1.08139 -1.01697 1.35343 -1.75712 -2.79821 0.37443 -0.75633 2.41631 -3.11146 0.03240 0.00001 -3.13931 3.11098 -0.03112 -0.00025 3.14083 0.00135 -3.13643 3.14068 0.00291 -0.00087 3.13948 3.14122 -0.00160 -3.14078 -0.00252 -0.00300 3.13526 3.14055 0.00229 0.00019 -3.13807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000200 0.000039 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.019446e-10 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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7708 1.4392 0.9654 1.3599 1.4615 1.3459 1.3223 1.3269 1.3606 1.577 1.5583 1.5441 1.5414 1.546 1.0932 1.5339 1.5389 1.0958 1.5304 1.0941 1.0924 1.0973 1.092 1.5371 1.536 1.0987 1.0891 1.0894 1.5113 1.0935 1.0947 1.0943 1.0948 1.0916 1.0952 1.0948 1.0939 1.4 1.3983 1.0789 1.393 1.0853 1.3947 1.0849 1.3914 1.0831 1.3897 1.083 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 109.8485 122.1929 109.3561 128.3796 102.9112 102.8727 114.5583 106.2774 108.2347 104.9011 111.2545 111.5154 105.239 116.7023 105.153 116.6545 106.0936 105.9726 104.6934 116.7825 104.2867 115.5135 107.1641 107.4995 103.2445 111.1683 112.1486 109.1512 113.4649 107.6545 102.5482 110.3109 112.1801 110.5803 113.5722 107.6328 114.4939 110.2236 107.4486 109.8043 107.9443 106.5743 113.265 106.6514 107.2276 109.7242 110.8196 108.9814 111.9919 110.0748 109.1377 109.1218 109.0248 107.3735 111.0478 110.0791 112.3704 107.274 107.8422 108.0383 110.9128 110.843 111.3808 107.5804 108.0104 107.9625 120.4905 121.258 118.2284 110.3015 122.7213 126.9753 121.3825 119.5928 119.0245 121.3775 119.676 118.9465 118.7919 120.6923 120.5154 118.7996 120.6497 120.5507 114.5584 121.8616 123.5792 119.2813 119.2985 121.42 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 52.8187 168.1569 -71.9445 -177.1406 0.0263 90.0828 -149.1176 -32.4902 -86.5068 34.2927 150.9202 -0.0724 179.4624 176.869 -3.5962 0.0279 -179.6568 0.0831 -179.4271 -0.0698 179.6087 108.7622 -22.3467 -139.4337 -7.3727 -138.4816 104.4315 -128.0844 100.8067 -16.2802 -141.3005 89.5642 -28.8678 -19.5824 -148.7177 92.8503 100.9567 -28.1785 -146.6106 66.8019 -52.2432 -172.6413 -59.902 -178.9471 60.6548 -176.6409 64.3139 -56.0842 31.6089 -85.2989 154.1201 162.7453 45.8375 -74.7435 -79.5264 163.5658 42.9847 78.387 -157.2373 -41.4867 -47.1824 77.1932 -167.0562 -164.9767 -40.6011 75.1495 39.4344 -78.3651 161.6544 169.3251 51.5255 -68.455 -70.9306 171.2699 51.2894 -172.0097 66.4077 -51.1945 64.2294 -57.3532 -174.9554 -55.3311 -176.9137 65.4841 -44.0618 73.5464 -165.3324 74.2616 -168.1301 -47.0089 -165.6896 -48.0813 73.0399 71.1752 -170.1769 -49.7151 -53.4228 65.2251 -174.3131 -169.2279 -50.58 69.8817 -62.3054 178.2575 58.0299 64.7274 -54.7097 -174.9373 -178.6039 61.959 -58.2685 77.544 -100.6774 -160.3273 21.4513 -43.3367 138.442 -178.2735 1.8564 0.0008 -179.8693 178.2458 -1.7834 -0.0146 179.9562 0.0771 -179.7041 179.9479 0.1667 -0.0501 179.8791 179.9789 -0.0919 -179.9536 -0.1447 -0.172 179.6369 179.9403 0.1314 0.0111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0578832131 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.610429 0.000000 10.306505 2.920052 0.000000 11.143883 3.954596 1.335064 0.000000 12.337143 4.266022 2.172009 2.237343 0.000000 8.224840 1.411899 2.486121 3.314625 4.359636 0.000000 8.911263 2.523573 3.017067 3.229812 4.651717 1.570914 0.000000 6.694141 2.384714 3.837264 4.644399 5.834918 1.545968 2.464900 0.000000 7.925088 3.487581 4.378539 4.562286 6.160020 2.472422 1.534265 2.370013 0.000000 6.723327 3.585660 4.455980 4.879804 6.508612 2.424320 2.404892 1.522883 1.522129 0.000000 10.060422 2.890809 3.566009 3.616712 4.531340 2.646682 1.536739 3.727848 2.601460 3.805666 0.000000 8.870965 2.392820 1.448255 2.436699 3.580324 1.538750 2.553212 2.537753 3.576022 3.263022 3.616991 0.000000 6.023834 3.209904 4.321918 5.295470 6.338675 2.618650 3.848190 1.530218 3.802683 2.583556 5.138889 2.902051 0.000000 9.810335 3.153009 4.789592 5.056939 5.660270 3.354494 2.581735 4.074082 3.073211 4.275681 1.527593 4.653775 5.517619 0.000000 11.076317 4.383346 4.391815 3.962803 5.095075 3.930917 2.508083 4.926091 3.217219 4.608086 1.526688 4.646936 6.351853 2.499215 0.000000 4.521386 4.424310 5.812345 6.733871 7.835363 3.920697 4.938863 2.503788 4.475959 3.112794 6.214860 4.382057 1.503282 6.362185 7.384436 0.000000 11.101714 3.186541 1.335879 2.182824 1.312519 3.324560 3.980440 4.721575 5.428579 5.570546 4.146816 2.504636 5.106253 5.182441 5.039912 6.599273 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7.785742 4.077934 7.976493 3.369810 3.235321 3.908925 4.752291 4.788943 5.128889 2.083768 2.987686 3.689065 4.644124 3.901010 0.000000 9.979435 3.936856 5.512865 5.648175 6.473310 3.960647 2.950535 4.469844 2.900526 4.281816 2.183680 5.298460 5.994696 1.094296 2.716199 6.724365 6.035751 6.937433 7.535214 7.893027 8.429199 6.209022 8.574994 3.801137 4.146178 2.280424 3.184451 5.052959 4.741085 3.062613 6.062439 5.750600 6.535522 6.331026 3.836643 0.000000 11.202053 3.839932 5.183744 5.333888 5.564190 4.276109 3.522768 5.228664 4.144520 5.427443 2.171800 5.373425 6.649529 1.094760 2.796743 7.607123 5.330693 7.789533 8.584872 8.880897 9.593875 5.529684 9.710232 4.283009 4.938700 3.738772 4.546148 6.112130 6.077437 2.419497 6.062649 6.042310 7.167467 6.732217 3.337477 1.762796 0.000000 9.532192 2.514272 4.701545 5.222370 5.629459 3.095981 2.808592 3.756696 3.228389 4.198443 2.198060 4.451775 5.132210 1.091572 3.482290 5.979938 4.985735 6.056138 7.038673 7.144960 8.003746 5.709825 8.032736 3.836608 3.279923 2.673588 3.980670 5.044793 4.766079 2.575777 4.983459 5.174660 5.802435 5.193381 2.402949 1.766634 1.769209 0.000000 11.010830 4.962469 5.091851 4.613574 5.989826 4.351086 2.798222 5.101810 3.001639 4.456437 2.181701 5.164199 6.543369 2.804697 1.095217 7.466785 5.882742 8.110654 7.981306 9.132407 9.017532 5.218462 9.532355 2.859858 5.324358 3.248696 2.575706 4.701802 5.133418 3.054305 6.191799 5.242111 6.676393 7.062708 4.745925 2.560824 3.231046 3.780262 0.000000 12.234627 5.014838 4.929996 4.407284 5.168948 4.784700 3.488578 5.907706 4.257689 5.662285 2.180517 5.431641 7.309835 2.722743 1.094810 8.415005 5.348058 8.978217 9.121744 10.113863 10.243845 4.559726 10.682633 3.593233 6.064038 4.396616 4.145943 5.943344 6.464811 2.481074 6.392620 5.752095 7.475067 7.597854 4.474682 2.969120 2.558608 3.764427 1.767044 0.000000 11.638270 4.779824 3.927089 3.133825 4.549861 4.103923 2.770266 5.222973 3.675913 4.842922 2.186542 4.402067 6.470619 3.477594 1.093862 7.648562 4.674882 8.451595 8.195079 9.620690 9.395049 3.600140 10.031521 2.349564 5.687610 4.246891 3.463719 4.822365 5.758099 2.464263 5.457368 4.456566 6.402199 6.863017 4.390367 3.757006 3.770627 4.345637 1.771118 1.770252 0.000000 10.960207 3.098127 2.131982 3.234635 2.155665 3.559597 4.508360 4.825477 5.889364 5.949561 4.584017 2.847169 5.055612 5.346723 5.678041 6.494923 1.078927 7.009029 7.558657 8.396156 8.866102 3.159536 9.216127 4.615683 5.187115 6.273549 6.684116 6.062908 6.914343 3.699335 2.620127 3.777090 5.103952 4.472761 2.676396 6.350137 5.601549 5.050193 6.584190 6.054552 5.550909 0.000000 4.876525 4.230132 6.439391 7.552392 8.210696 4.397837 5.557400 3.241010 5.245491 4.285241 6.547745 5.156159 2.726714 6.384592 7.918723 2.153740 6.926491 1.085274 3.388172 2.141352 3.872213 8.479940 3.377607 6.264539 2.684818 5.036065 6.223715 4.966197 4.104624 6.787541 4.749738 5.539583 3.740388 2.560770 5.161343 6.594700 7.263923 5.503571 8.003972 8.687830 8.319966 6.477164 0.000000 4.875766 5.875312 6.368194 6.968864 8.545644 4.884616 5.549024 3.615829 4.966818 3.445872 7.073144 4.961579 2.742144 7.655765 7.897929 2.152746 7.441380 3.388681 1.084924 3.872027 2.141709 8.228769 3.376556 5.558108 4.229325 5.491501 5.413369 3.098675 3.185817 7.489600 4.903787 4.426588 2.407500 3.635579 6.725194 7.678117 8.720475 7.299843 7.768861 8.951955 7.849330 7.502900 4.290694 0.000000 2.873206 6.612396 8.790309 9.823259 10.647957 6.641523 7.581167 5.261099 6.886848 5.823557 8.625475 7.431014 4.684542 8.322040 9.879718 3.417285 9.367476 2.157304 3.870245 1.083115 3.405394 10.835424 2.153931 8.261996 4.710331 6.568357 7.689229 6.451652 5.208846 9.028152 7.065052 7.626144 5.509559 4.783960 7.545425 8.290127 9.228694 7.477045 9.764201 10.677121 10.329856 8.940284 2.472507 4.955117 0.000000 2.872598 7.769665 8.737652 9.380590 10.908238 6.973217 7.573988 5.499585 6.675439 5.234685 9.030395 7.296600 4.693251 9.333474 9.861822 3.416501 9.754557 3.869981 2.158271 3.405803 1.083017 10.639012 2.152740 7.738136 5.733731 6.923055 7.046903 5.150341 4.517848 9.567138 7.169431 6.858526 4.705807 5.436607 8.691512 9.175679 10.414780 8.884040 9.570759 10.892267 9.952893 9.710142 4.955217 2.471959 4.298079 0.000000 13.331454 5.634944 3.138629 2.102626 2.154442 5.252812 4.932011 6.696845 6.356620 6.946252 4.594222 4.495090 7.374675 5.934458 4.450221 8.846373 3.144279 9.743057 9.500847 11.087449 10.874545 1.079548 11.583520 4.321476 7.352861 7.052214 6.518437 6.676143 8.031265 3.851294 5.160912 4.668112 7.041943 7.360677 5.013927 6.703685 5.981746 6.414979 5.400028 4.616258 3.666926 4.173872 9.498467 9.051599 11.827620 11.470506 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5507769 0.0961892 0.0896812 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= 668 667 667 668 668 MxSgAt= 47 MxSgA2= 47. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2070.0586602101 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0574499720 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2071.5116993852 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0577253442 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2071.2783313853 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0579281887 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2070.9983458921 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0578205593 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2071.3759281249 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0578617757 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2071.5625827692 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0579135746 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2071.3657731993 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0578913916 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2071.3357791801 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0578966543 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2071.2694461367 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0578939186 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2071.1921038137 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0578862647 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2071.1601196325 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0578802397 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2071.1525194797 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0578770152 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2071.1378317599 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0578738611 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2071.1414052377 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0578746656 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2071.1823571165 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0578833480 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2071.1411553713 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0578744232 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 658 RedAO= T EigKep= 1.08D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 6.45D-07 NBFU= 656 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= 665 665 665 665 665 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.75318697971 -1400.01689461914 -0.263707639435 -1400.37001509707 -0.353120477933 -1400.38629505287 -0.016279955793 -1400.39825789328 -0.011962840417 -1400.39866186602 -0.000403972739 -1400.39871593690 -0.000054070877 -1400.39871934527 -0.000003408368 -1400.39871958276 -0.000000237491 -1400.39871962378 -0.000000041017 -1400.39871962596 -0.000000002189 -1400.39871962615 -0.000000000187 -1400.39871962616 -0.000000000010 -1400.39871962630 -0.000000000136 -1400.39871963 14 1.395712475012e+03 -7.450856490116e+03 2.568599548011e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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. 3.22235523e-02 8.51943875e-02 -2.63465951e-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 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014990160 -0.003502273 0.000454718 -0.000525552 -0.000665268 -0.013383066 0.011526821 0.002711545 -0.004412638 -0.000188110 -0.007005831 0.017394883 -0.013383871 0.003202248 -0.007675895 0.002937282 0.001236629 0.010889274 -0.003513288 -0.001025650 0.002643239 0.002326680 0.000048429 -0.002227318 0.001314583 -0.004737733 0.002837776 0.003630570 -0.001273631 0.004060816 -0.002928082 0.000826143 -0.001190432 0.005863513 0.005396037 0.002134278 -0.000296433 0.003936000 -0.000510065 0.001446232 -0.002677653 -0.003861755 -0.003279048 -0.002074916 0.002985952 -0.001593043 0.001720817 -0.000426897 0.008484476 0.005808323 -0.013264480 -0.001981451 -0.000586960 -0.004407063 -0.001738718 0.001601045 0.004154085 0.001400640 -0.001602729 -0.004612673 0.001757117 0.000954256 0.004773187 -0.016053847 -0.002673352 0.007238346 -0.007475908 0.001684539 -0.000170378 0.000737895 0.000657049 -0.001279904 -0.001021782 0.000426866 -0.000464380 -0.000021873 -0.000131629 -0.000938495 -0.000700006 -0.000532889 0.000905685 -0.000728471 0.001283165 0.000367269 0.001161114 -0.000003022 -0.000302595 0.001064482 0.001855262 -0.000669071 -0.000506863 -0.001081714 -0.001421650 0.000199706 -0.001411291 0.000024091 -0.000316880 -0.000332175 0.000937515 -0.000533983 -0.000339885 -0.001021368 -0.002341384 0.000001524 -0.000793648 0.000670477 -0.000971574 0.001294446 -0.001979239 -0.000728660 -0.000873636 0.001226321 0.001639803 -0.000452888 0.001657669 -0.000849982 0.000623356 -0.001283468 -0.001107039 -0.001423740 -0.000621092 0.001259350 0.001322580 0.000761366 -0.000494126 0.000253827 -0.001095018 -0.000092909 -0.000665733 -0.000853577 0.000320709 0.000819918 0.001126486 -0.000382284 -0.000620641 0.001174604 -0.000109114 0.000640619 -0.000497204 -0.000175452 0.000314549 0.017394883 0.004097698 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.40219492892 -1400.40222293965 -0.000028010734 -1400.40222314251 -0.000000202855 -1400.40222328169 -0.000000139180 -1400.40222329342 -0.000000011737 -1400.40222329395 -0.000000000529 -1400.40222329439 -0.000000000439 -1400.40222329432 0.000000000066 -1400.40222329425 0.000000000077 -1400.40222329 9 1.395084580133e+03 -7.420265596119e+03 2.553701325566e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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) PT174215.900S Mon Aug 30 22:56:54 2021 -4.93468938e-02 -1.93743437e-02 -2.84720804e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.4022233 6.696E-9 4.916E-6 -23.5738575,10.1387715,13.4350859,6.0246011,-0.8739748,0.7940587 C01 [X(C18H24Cl1N3O1)] -0.0531989 0.036668 0.282315 -0.000002377 -0.000016096 -0.000003060 -0.000000747 0.000002474 -0.000001464 0.000002132 0.000002675 0.000000613 0.000005170 0.000009142 -0.000001370 0.000006268 0.000009564 0.000001235 -0.000000475 -0.000000193 0.000000564 -0.000000895 0.000002957 0.000002457 0.000003393 -0.000002025 0.000001059 -0.000002416 -0.000000292 0.000000363 -0.000001876 -0.000002406 0.000000300 -0.000005381 0.000006263 0.000001592 0.000005626 0.000006744 0.000000956 0.000002718 -0.000002574 -0.000001089 -0.000005178 0.000002620 0.000001310 -0.000005750 0.000007390 0.000002891 0.000002441 -0.000006904 -0.000003235 0.000003014 0.000009359 0.000000308 0.000001867 -0.000008408 -0.000001572 0.000004480 -0.000008358 -0.000001329 -0.000001293 -0.000011697 -0.000002140 -0.000000087 -0.000010490 -0.000001909 0.000001100 0.000010364 0.000001907 0.000008211 -0.000014561 -0.000002854 -0.000001116 0.000003489 0.000000580 -0.000001945 -0.000002890 0.000000055 -0.000005711 -0.000000430 0.000000478 -0.000004819 0.000001860 0.000001166 0.000000305 -0.000000813 -0.000000908 -0.000002105 -0.000004312 -0.000000345 -0.000002593 0.000006526 0.000001676 0.000003881 0.000000144 -0.000001327 0.000004418 0.000002103 -0.000000509 0.000004823 -0.000003131 -0.000001525 0.000004541 -0.000004134 -0.000001522 -0.000001301 0.000002978 0.000000040 -0.000008093 0.000003087 0.000002502 -0.000007422 0.000006010 0.000002816 -0.000005860 0.000002328 0.000001725 -0.000006002 0.000006555 0.000002184 -0.000005834 0.000009422 0.000002670 -0.000002847 0.000008685 0.000001780 0.000005575 0.000004998 -0.000000006 0.000000623 -0.000008272 -0.000001595 0.000004343 -0.000006710 -0.000001897 0.000000115 -0.000013568 -0.000002266 0.000003686 -0.000012090 -0.000002737 0.000003393 0.000012615 0.000001435 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ05 PAULAPLA Optimization ipconazole_RRR CONF16 octanol EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization ipconazole_RRR CONF16 octanol 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/octanol/CONF16/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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7708 1.4392 0.9654 1.3599 1.4615 1.3459 1.3223 1.3269 1.3606 1.577 1.5583 1.5441 1.5414 1.546 1.0932 1.5339 1.5389 1.0958 1.5304 1.0941 1.0924 1.0973 1.092 1.5371 1.536 1.0987 1.0891 1.0894 1.5113 1.0935 1.0947 1.0943 1.0948 1.0916 1.0952 1.0948 1.0939 1.4 1.3983 1.0789 1.393 1.0853 1.3947 1.0849 1.3914 1.0831 1.3897 1.083 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 109.8485 122.1929 109.3561 128.3796 102.9112 102.8727 114.5583 106.2774 108.2347 104.9011 111.2545 111.5154 105.239 116.7023 105.153 116.6545 106.0936 105.9726 104.6934 116.7825 104.2867 115.5135 107.1641 107.4995 103.2445 111.1683 112.1486 109.1512 113.4649 107.6545 102.5482 110.3109 112.1801 110.5803 113.5722 107.6328 114.4939 110.2236 107.4486 109.8043 107.9443 106.5743 113.265 106.6514 107.2276 109.7242 110.8196 108.9814 111.9919 110.0748 109.1377 109.1218 109.0248 107.3735 111.0478 110.0791 112.3704 107.274 107.8422 108.0383 110.9128 110.843 111.3808 107.5804 108.0104 107.9625 120.4905 121.258 118.2284 110.3015 122.7213 126.9753 121.3825 119.5928 119.0245 121.3775 119.676 118.9465 118.7919 120.6923 120.5154 118.7996 120.6497 120.5507 114.5584 121.8616 123.5792 119.2813 119.2985 121.42 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 46 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 20 52.8187 168.1569 -71.9445 -177.1406 0.0263 90.0828 -149.1176 -32.4902 -86.5068 34.2927 150.9202 -0.0724 179.4624 176.869 -3.5962 0.0279 -179.6568 0.0831 -179.4271 -0.0698 179.6087 108.7622 -22.3467 -139.4337 -7.3727 -138.4816 104.4315 -128.0844 100.8067 -16.2802 -141.3005 89.5642 -28.8678 -19.5824 -148.7177 92.8503 100.9567 -28.1785 -146.6106 66.8019 -52.2432 -172.6413 -59.902 -178.9471 60.6548 -176.6409 64.3139 -56.0842 31.6089 -85.2989 154.1201 162.7453 45.8375 -74.7435 -79.5264 163.5658 42.9847 78.387 -157.2373 -41.4867 -47.1824 77.1932 -167.0562 -164.9767 -40.6011 75.1495 39.4344 -78.3651 161.6544 169.3251 51.5255 -68.455 -70.9306 171.2699 51.2894 -172.0097 66.4077 -51.1945 64.2294 -57.3532 -174.9554 -55.3311 -176.9137 65.4841 -44.0618 73.5464 -165.3324 74.2616 -168.1301 -47.0089 -165.6896 -48.0813 73.0399 71.1752 -170.1769 -49.7151 -53.4228 65.2251 -174.3131 -169.2279 -50.58 69.8817 -62.3054 178.2575 58.0299 64.7274 -54.7097 -174.9373 -178.6039 61.959 -58.2685 77.544 -100.6774 -160.3273 21.4513 -43.3367 138.442 -178.2735 1.8564 0.0008 -179.8693 178.2458 -1.7834 -0.0146 179.9562 0.0771 -179.7041 179.9479 0.1667 -0.0501 179.8791 179.9789 -0.0919 -179.9536 -0.1447 -0.172 179.6369 179.9403 0.1314 0.0111 -179.7979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00139 0.00192 0.00250 0.00282 0.00333 0.00439 0.00527 0.00547 0.00754 0.00903 0.00944 0.01571 0.01733 0.01744 0.01754 0.01976 0.02033 0.02248 0.02380 0.02563 0.02640 0.02877 0.02904 0.03537 0.03662 0.03855 0.03978 0.04009 0.04072 0.04187 0.04272 0.04361 0.04408 0.04432 0.04521 0.04579 0.04613 0.04658 0.04755 0.04852 0.05000 0.05332 0.05402 0.05764 0.05812 0.06052 0.06419 0.06655 0.07236 0.07328 0.07837 0.07968 0.08429 0.09175 0.10526 0.10877 0.11209 0.11481 0.11678 0.11789 0.11837 0.11897 0.12196 0.12503 0.12566 0.13408 0.14144 0.14317 0.14620 0.15058 0.15095 0.16171 0.17579 0.17925 0.17994 0.18658 0.18782 0.18879 0.19215 0.19474 0.20246 0.20339 0.20847 0.22013 0.23048 0.23503 0.24728 0.24979 0.25596 0.26575 0.26617 0.27532 0.28129 0.28686 0.29005 0.29295 0.30049 0.31201 0.31499 0.32077 0.32384 0.32559 0.32645 0.32744 0.32882 0.32904 0.32998 0.33062 0.33376 0.33571 0.33698 0.33774 0.33881 0.33971 0.34382 0.34525 0.34868 0.35347 0.35624 0.35865 0.35942 0.36082 0.36863 0.37184 0.39554 0.40560 0.40863 0.41742 0.44640 0.46143 0.46239 0.49801 0.50193 0.51840 0.55715 Angle between quadratic step and forces= 75.62 degrees. 1 2 0.00011151 0.00000001 0.00000000 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 3.34623 2.71966 1.82429 2.56986 2.76181 2.54334 2.49883 2.50747 2.57124 2.98001 2.94470 2.91797 2.91283 2.92153 2.06591 2.89867 2.90811 2.07077 2.89211 2.06758 2.06435 2.07352 2.06363 2.90475 2.90266 2.07621 2.05819 2.05862 2.85590 2.06635 2.06864 2.06792 2.06880 2.06277 2.06966 2.06889 2.06710 2.64568 2.64233 2.03888 2.63245 2.05087 2.63558 2.05021 2.62928 2.04679 2.62617 2.04661 2.04005 1.91722 2.13267 1.90862 2.24065 1.79614 1.79547 1.99942 1.85489 1.88905 1.83087 1.94176 1.94631 1.83677 2.03684 1.83527 2.03600 1.85168 1.84957 1.82725 2.03824 1.82015 2.01609 1.87037 1.87622 1.80196 1.94025 1.95736 1.90505 1.98034 1.87893 1.78980 1.92529 1.95791 1.92999 1.98221 1.87855 1.99830 1.92376 1.87533 1.91645 1.88398 1.86007 1.97685 1.86142 1.87147 1.91505 1.93417 1.90208 1.95463 1.92117 1.90481 1.90454 1.90284 1.87402 1.93815 1.92124 1.96123 1.87228 1.88220 1.88562 1.93579 1.93458 1.94396 1.87763 1.88514 1.88430 2.10296 2.11635 2.06347 1.92512 2.14189 2.21614 2.11852 2.08729 2.07737 2.11844 2.08874 2.07601 2.07331 2.10648 2.10339 2.07344 2.10573 2.10401 1.99942 2.12689 2.15686 2.08185 2.08215 2.11918 0.92186 2.93489 -1.25567 -3.09169 0.00046 1.57224 -2.60259 -0.56706 -1.50983 0.59852 2.63405 -0.00126 3.13221 3.08695 -0.06277 0.00049 -3.13560 0.00145 -3.13159 -0.00122 3.13476 1.89826 -0.39002 -2.43358 -0.12868 -2.41696 1.82267 -2.23549 1.75941 -0.28414 -2.46616 1.56319 -0.50384 -0.34178 -2.59561 1.62054 1.76203 -0.49181 -2.55884 1.16591 -0.91182 -3.01316 -1.04549 -3.12322 1.05863 -3.08297 1.12249 -0.97885 0.55168 -1.48875 2.68990 2.84044 0.80002 -1.30452 -1.38800 2.85476 0.75023 1.36811 -2.74431 -0.72408 -0.82349 1.34728 -2.91568 -2.87939 -0.70862 1.31161 0.68826 -1.36773 2.82140 2.95528 0.89929 -1.19476 -1.23797 2.98922 0.89517 -3.00213 1.15903 -0.89351 1.12101 -1.00100 -3.05355 -0.96571 -3.08773 1.14291 -0.76902 1.28363 -2.88559 1.29611 -2.93442 -0.82046 -2.89183 -0.83918 1.27479 1.24224 -2.97015 -0.86769 -0.93240 1.13839 -3.04234 -2.95358 -0.88279 1.21967 -1.08743 3.11118 1.01281 1.12971 -0.95487 -3.05323 -3.11723 1.08139 -1.01698 1.35340 -1.75715 -2.79824 0.37440 -0.75637 2.41627 -3.11146 0.03240 0.00001 -3.13931 3.11098 -0.03113 -0.00025 3.14083 0.00135 -3.13643 3.14068 0.00291 -0.00087 3.13948 3.14122 -0.00160 -3.14078 -0.00252 -0.00300 3.13526 3.14055 0.00229 0.00019 -3.13806 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -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 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00004 0.00001 -0.00007 -0.00009 -0.00008 -0.00013 -0.00016 -0.00014 -0.00001 0.00001 0.00005 0.00007 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00004 -0.00001 -0.00003 -0.00004 -0.00001 -0.00003 -0.00005 -0.00002 -0.00003 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00015 0.00015 0.00015 0.00016 0.00016 0.00016 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 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 3.34621 2.71966 1.82429 2.56985 2.76181 2.54334 2.49883 2.50746 2.57125 2.98001 2.94472 2.91798 2.91283 2.92153 2.06591 2.89867 2.90812 2.07077 2.89211 2.06758 2.06435 2.07352 2.06363 2.90475 2.90266 2.07621 2.05818 2.05862 2.85590 2.06635 2.06864 2.06792 2.06879 2.06277 2.06966 2.06889 2.06710 2.64568 2.64233 2.03888 2.63245 2.05087 2.63558 2.05021 2.62928 2.04679 2.62618 2.04661 2.04005 1.91722 2.13268 1.90863 2.24064 1.79614 1.79547 1.99942 1.85489 1.88904 1.83087 1.94176 1.94631 1.83677 2.03684 1.83527 2.03600 1.85169 1.84957 1.82724 2.03824 1.82014 2.01610 1.87037 1.87622 1.80196 1.94025 1.95736 1.90505 1.98034 1.87893 1.78981 1.92528 1.95791 1.92999 1.98221 1.87855 1.99829 1.92376 1.87534 1.91645 1.88399 1.86008 1.97684 1.86140 1.87149 1.91504 1.93417 1.90210 1.95463 1.92117 1.90481 1.90454 1.90283 1.87403 1.93815 1.92124 1.96123 1.87229 1.88221 1.88563 1.93579 1.93457 1.94396 1.87763 1.88514 1.88431 2.10296 2.11635 2.06347 1.92512 2.14189 2.21615 2.11853 2.08729 2.07737 2.11844 2.08874 2.07601 2.07332 2.10648 2.10339 2.07345 2.10574 2.10400 1.99942 2.12689 2.15687 2.08186 2.08216 2.11917 0.92186 2.93489 -1.25567 -3.09173 0.00047 1.57217 -2.60269 -0.56714 -1.50996 0.59836 2.63391 -0.00128 3.13222 3.08699 -0.06270 0.00048 -3.13561 0.00146 -3.13161 -0.00122 3.13476 1.89827 -0.39000 -2.43356 -0.12867 -2.41694 1.82269 -2.23549 1.75942 -0.28413 -2.46617 1.56317 -0.50385 -0.34178 -2.59562 1.62054 1.76203 -0.49181 -2.55884 1.16587 -0.91183 -3.01319 -1.04553 -3.12323 1.05860 -3.08301 1.12247 -0.97888 0.55168 -1.48875 2.68990 2.84043 0.80000 -1.30453 -1.38801 2.85475 0.75021 1.36812 -2.74431 -0.72407 -0.82347 1.34728 -2.91567 -2.87937 -0.70862 1.31162 0.68826 -1.36772 2.82140 2.95528 0.89930 -1.19476 -1.23796 2.98924 0.89518 -3.00210 1.15906 -0.89349 1.12105 -1.00097 -3.05352 -0.96568 -3.08771 1.14293 -0.76903 1.28362 -2.88560 1.29611 -2.93443 -0.82047 -2.89183 -0.83918 1.27479 1.24225 -2.97014 -0.86769 -0.93239 1.13841 -3.04233 -2.95358 -0.88278 1.21967 -1.08741 3.11120 1.01283 1.12971 -0.95486 -3.05322 -3.11721 1.08140 -1.01696 1.35355 -1.75700 -2.79809 0.37455 -0.75621 2.41643 -3.11146 0.03240 0.00001 -3.13932 3.11098 -0.03113 -0.00025 3.14083 0.00134 -3.13643 3.14069 0.00291 -0.00087 3.13948 3.14123 -0.00160 -3.14078 -0.00252 -0.00300 3.13526 3.14054 0.00229 0.00019 -3.13806 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000599 0.000112 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.986372e-10 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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7708 1.4392 0.9654 1.3599 1.4615 1.3459 1.3223 1.3269 1.3606 1.577 1.5583 1.5441 1.5414 1.546 1.0932 1.5339 1.5389 1.0958 1.5304 1.0941 1.0924 1.0973 1.092 1.5371 1.536 1.0987 1.0891 1.0894 1.5113 1.0935 1.0947 1.0943 1.0948 1.0916 1.0952 1.0948 1.0939 1.4 1.3983 1.0789 1.393 1.0853 1.3947 1.0849 1.3914 1.0831 1.3897 1.083 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 109.8485 122.1929 109.3561 128.3796 102.9112 102.8727 114.5583 106.2774 108.2347 104.9011 111.2545 111.5154 105.239 116.7023 105.153 116.6545 106.0936 105.9726 104.6934 116.7825 104.2867 115.5135 107.1641 107.4995 103.2445 111.1683 112.1486 109.1512 113.4649 107.6545 102.5482 110.3109 112.1801 110.5803 113.5722 107.6328 114.4939 110.2236 107.4486 109.8043 107.9443 106.5743 113.265 106.6514 107.2276 109.7242 110.8196 108.9814 111.9919 110.0748 109.1377 109.1218 109.0248 107.3735 111.0478 110.0791 112.3704 107.274 107.8422 108.0383 110.9128 110.843 111.3808 107.5804 108.0104 107.9625 120.4905 121.258 118.2284 110.3015 122.7213 126.9753 121.3825 119.5928 119.0245 121.3775 119.676 118.9465 118.7919 120.6923 120.5154 118.7996 120.6497 120.5507 114.5584 121.8616 123.5792 119.2813 119.2985 121.42 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 52.8187 168.1569 -71.9445 -177.1406 0.0263 90.0828 -149.1176 -32.4902 -86.5068 34.2927 150.9202 -0.0724 179.4624 176.869 -3.5962 0.0279 -179.6568 0.0831 -179.4271 -0.0698 179.6087 108.7622 -22.3467 -139.4337 -7.3727 -138.4816 104.4315 -128.0844 100.8067 -16.2802 -141.3005 89.5642 -28.8678 -19.5824 -148.7177 92.8503 100.9567 -28.1785 -146.6106 66.8019 -52.2432 -172.6413 -59.902 -178.9471 60.6548 -176.6409 64.3139 -56.0842 31.6089 -85.2989 154.1201 162.7453 45.8375 -74.7435 -79.5264 163.5658 42.9847 78.387 -157.2373 -41.4867 -47.1824 77.1932 -167.0562 -164.9767 -40.6011 75.1495 39.4344 -78.3651 161.6544 169.3251 51.5255 -68.455 -70.9306 171.2699 51.2894 -172.0097 66.4077 -51.1945 64.2294 -57.3532 -174.9554 -55.3311 -176.9137 65.4841 -44.0618 73.5464 -165.3324 74.2616 -168.1301 -47.0089 -165.6896 -48.0813 73.0399 71.1752 -170.1769 -49.7151 -53.4228 65.2251 -174.3131 -169.2279 -50.58 69.8817 -62.3054 178.2575 58.0299 64.7274 -54.7097 -174.9373 -178.6039 61.959 -58.2685 77.544 -100.6774 -160.3273 21.4513 -43.3367 138.442 -178.2735 1.8564 0.0008 -179.8693 178.2458 -1.7834 -0.0146 179.9562 0.0771 -179.7041 179.9479 0.1667 -0.0501 179.8791 179.9789 -0.0919 -179.9536 -0.1447 -0.172 179.6369 179.9403 0.1314 0.0111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 681 A 658 A 658 1037 681 89 89 2071.1411553713 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0578744232 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.699365 0.000000 10.398451 2.973052 0.000000 11.241405 4.016155 1.359911 0.000000 12.463728 4.354307 2.193459 2.257314 0.000000 8.316936 1.439179 2.510577 3.340451 4.414948 0.000000 9.033667 2.538608 3.039097 3.242508 4.688699 1.576954 0.000000 6.775701 2.399294 3.878414 4.685689 5.904883 1.558270 2.485718 0.000000 8.063794 3.440238 4.449628 4.639975 6.221303 2.478006 1.541403 2.390646 0.000000 6.806893 3.582649 4.559597 4.978389 6.615447 2.448190 2.408134 1.533908 1.530441 0.000000 10.293866 2.917627 3.465905 3.479574 4.417167 2.658561 1.546005 3.798839 2.627573 3.839945 0.000000 8.945493 2.417913 1.461485 2.470436 3.615581 1.544125 2.576150 2.564655 3.658432 3.375469 3.569423 0.000000 6.073941 3.288853 4.346555 5.305149 6.413100 2.637721 3.853441 1.538907 3.825627 2.598961 5.195504 2.900512 0.000000 10.190072 3.154129 4.693899 4.925907 5.501561 3.392789 2.592949 4.211410 3.082102 4.344238 1.537126 4.633787 5.676804 0.000000 11.314078 4.423729 4.291405 3.797322 4.962467 3.945419 2.528098 4.990848 3.280147 4.644073 1.536019 4.603543 6.380240 2.514360 0.000000 4.563074 4.490829 5.850512 6.763580 7.917323 3.954622 4.973683 2.528645 4.526277 3.137105 6.323057 4.399408 1.511278 6.591030 7.471074 0.000000 11.217985 3.267056 1.345877 2.207711 1.326895 3.375464 4.018181 4.787163 5.490065 5.679171 4.057503 2.527804 5.181698 5.067927 4.947223 6.678304 0.000000 4.027684 4.789068 6.693581 7.713476 8.624864 4.635171 5.692046 3.252293 5.193910 4.010546 6.859161 5.304882 2.528082 6.828942 8.121415 1.400034 7.348859 0.000000 4.028282 5.677174 6.654127 7.398524 8.803862 4.899460 5.686794 3.465609 5.037922 3.528400 7.144549 5.198758 2.536160 7.524454 8.109524 1.398261 7.624121 2.401475 0.000000 2.735223 6.119697 8.061120 9.041530 10.013739 5.952315 6.883068 4.499917 6.180384 4.985862 8.049051 6.654539 3.817274 7.914443 9.252733 2.435543 8.740825 1.393034 2.787142 0.000000 2.734103 6.845070 8.029510 8.773104 10.171335 6.163639 6.879820 4.659062 6.049454 4.603918 8.297123 6.570809 3.823889 8.528625 9.243285 2.435380 8.977248 2.786968 1.394691 2.425519 0.000000 12.412978 4.657954 2.097974 1.322322 1.360644 4.323393 4.233633 5.783340 5.715848 6.189609 4.045922 3.507067 6.403743 5.374863 4.249985 7.893392 2.101535 8.753106 8.616716 10.112429 9.994892 0.000000 1.770751 7.013498 8.631575 9.493893 10.697697 6.591570 7.388191 5.062312 6.541150 5.217364 8.683512 7.178678 4.303234 8.685833 9.748617 2.792323 9.453626 2.396540 2.396649 1.391354 1.389712 10.654532 0.000000 9.493365 3.313823 2.756988 2.590367 4.446357 2.140848 1.093234 3.048984 2.122577 2.751752 2.124964 2.477413 4.177625 3.474479 2.556508 5.365351 3.927344 6.282144 5.897595 7.471904 7.149555 3.722165 7.833828 0.000000 6.541277 2.334281 4.571736 5.444867 6.416269 2.114652 2.933018 1.095803 2.664784 2.132073 3.948789 3.387427 2.140836 3.944582 5.254542 2.704780 5.289269 2.931104 3.816353 4.123863 4.800810 6.429134 4.906488 3.753269 0.000000 7.932344 3.488548 5.121943 5.430153 6.755418 2.937461 2.188839 2.722254 1.094117 2.153604 2.811218 4.349439 4.207848 2.671073 3.591622 4.723596 5.999130 5.103267 5.359616 6.003623 6.225879 6.392909 6.496699 3.035742 2.533734 0.000000 8.589203 4.451728 5.046176 4.957734 6.729056 3.422725 2.199754 3.381938 1.092405 2.206134 3.033590 4.398104 4.711177 3.578578 3.153732 5.326988 6.154181 6.070004 5.618255 6.953165 6.559278 6.031681 7.155434 2.379712 3.720422 1.765051 0.000000 7.129915 4.177119 4.430029 4.685714 6.549000 2.835756 2.753730 2.173775 2.174128 1.097258 4.270023 3.272722 2.802425 5.066045 4.866276 3.427906 5.677025 4.560983 3.516914 5.512919 4.677991 5.977125 5.542327 2.652167 3.048659 3.062270 2.492346 0.000000 5.948402 4.373843 5.625776 6.068193 7.686440 3.416178 3.397411 2.193200 2.207140 1.092024 4.718398 4.384405 2.954129 4.983117 5.475727 2.934833 6.715747 3.658297 3.103904 4.380664 3.925378 7.281277 4.476906 3.793847 2.438313 2.463719 2.681607 1.767036 0.000000 10.841356 2.730405 2.840126 2.928931 3.418094 2.747424 2.148457 4.160945 3.521348 4.506791 1.098682 3.314798 5.384091 2.147202 2.128206 6.657533 3.153496 7.192105 7.571288 8.465480 8.794316 3.234140 9.174483 2.524825 4.359215 3.758471 4.014688 4.850963 5.464443 0.000000 8.687756 2.604340 2.057769 3.273376 3.930354 2.169270 3.520126 2.833828 4.473456 3.950531 4.465633 1.089145 2.656679 5.352300 5.615332 4.141819 2.681557 4.960367 5.042206 6.326193 6.392630 4.120439 6.921079 3.547454 3.548609 5.052047 5.305508 3.896283 4.834841 4.121630 0.000000 8.802633 3.367237 2.065367 2.584632 4.218440 2.183302 2.827532 2.784817 3.659967 3.182707 4.041889 1.089375 2.962074 5.234727 4.818252 4.356615 3.313245 5.475526 4.874516 6.744505 6.262849 3.810266 7.059474 2.384903 3.799901 4.538783 4.211700 2.733214 4.170569 3.961733 1.773362 0.000000 6.525704 3.870500 4.130028 4.957046 6.257857 2.948203 4.035910 2.172348 4.115807 2.840328 5.467948 2.707152 1.093465 6.201612 6.494142 2.135952 5.093586 3.394956 2.632777 4.557550 4.017677 6.117597 4.783923 4.067917 3.053678 4.730894 4.847097 2.603089 3.310393 5.609088 2.500188 2.414273 0.000000 6.522573 3.040468 4.230039 5.380877 6.109482 2.821576 4.287805 2.161276 4.536914 3.519073 5.443555 2.913240 1.094676 5.858146 6.756351 2.135613 4.807961 2.712727 3.328367 4.068271 4.507557 6.327495 4.781387 4.676135 2.495117 4.822109 5.505711 3.783616 3.938305 5.439422 2.314364 3.267776 1.763185 0.000000 9.659825 0.965374 2.731712 3.668189 3.683332 1.986617 2.678701 3.252227 3.848766 4.265804 2.575874 2.685698 4.178289 2.875946 4.039939 5.437057 2.764515 5.751280 6.593136 7.078315 7.785742 4.077934 7.976493 3.369810 3.235321 3.908925 4.752291 4.788943 5.128889 2.083768 2.987686 3.689065 4.644124 3.901010 0.000000 9.979435 3.936856 5.512865 5.648175 6.473310 3.960647 2.950535 4.469844 2.900526 4.281816 2.183680 5.298460 5.994696 1.094296 2.716199 6.724365 6.035751 6.937433 7.535214 7.893027 8.429199 6.209022 8.574994 3.801137 4.146178 2.280424 3.184451 5.052959 4.741085 3.062613 6.062439 5.750600 6.535522 6.331026 3.836643 0.000000 11.202053 3.839932 5.183744 5.333888 5.564190 4.276109 3.522768 5.228664 4.144520 5.427443 2.171800 5.373425 6.649529 1.094760 2.796743 7.607123 5.330693 7.789533 8.584872 8.880897 9.593875 5.529684 9.710232 4.283009 4.938700 3.738772 4.546148 6.112130 6.077437 2.419497 6.062649 6.042310 7.167467 6.732217 3.337477 1.762796 0.000000 9.532192 2.514272 4.701545 5.222370 5.629459 3.095981 2.808592 3.756696 3.228389 4.198443 2.198060 4.451775 5.132210 1.091572 3.482290 5.979938 4.985735 6.056138 7.038673 7.144960 8.003746 5.709825 8.032736 3.836608 3.279923 2.673588 3.980670 5.044793 4.766079 2.575777 4.983459 5.174660 5.802435 5.193381 2.402949 1.766634 1.769209 0.000000 11.010830 4.962469 5.091851 4.613574 5.989826 4.351086 2.798222 5.101810 3.001639 4.456437 2.181701 5.164199 6.543369 2.804697 1.095217 7.466785 5.882742 8.110654 7.981306 9.132407 9.017532 5.218462 9.532355 2.859858 5.324358 3.248696 2.575706 4.701802 5.133418 3.054305 6.191799 5.242111 6.676393 7.062708 4.745925 2.560824 3.231046 3.780262 0.000000 12.234627 5.014838 4.929996 4.407284 5.168948 4.784700 3.488578 5.907706 4.257689 5.662285 2.180517 5.431641 7.309835 2.722743 1.094810 8.415005 5.348058 8.978217 9.121744 10.113863 10.243845 4.559726 10.682633 3.593233 6.064038 4.396616 4.145943 5.943344 6.464811 2.481074 6.392620 5.752095 7.475067 7.597854 4.474682 2.969120 2.558608 3.764427 1.767044 0.000000 11.638270 4.779824 3.927089 3.133825 4.549861 4.103923 2.770266 5.222973 3.675913 4.842922 2.186542 4.402067 6.470619 3.477594 1.093862 7.648562 4.674882 8.451595 8.195079 9.620690 9.395049 3.600140 10.031521 2.349564 5.687610 4.246891 3.463719 4.822365 5.758099 2.464263 5.457368 4.456566 6.402199 6.863017 4.390367 3.757006 3.770627 4.345637 1.771118 1.770252 0.000000 10.960207 3.098127 2.131982 3.234635 2.155665 3.559597 4.508360 4.825477 5.889364 5.949561 4.584017 2.847169 5.055612 5.346723 5.678041 6.494923 1.078927 7.009029 7.558657 8.396156 8.866102 3.159536 9.216127 4.615683 5.187115 6.273549 6.684116 6.062908 6.914343 3.699335 2.620127 3.777090 5.103952 4.472761 2.676396 6.350137 5.601549 5.050193 6.584190 6.054552 5.550909 0.000000 4.876525 4.230132 6.439391 7.552392 8.210696 4.397837 5.557400 3.241010 5.245491 4.285241 6.547745 5.156159 2.726714 6.384592 7.918723 2.153740 6.926491 1.085274 3.388172 2.141352 3.872213 8.479940 3.377607 6.264539 2.684818 5.036065 6.223715 4.966197 4.104624 6.787541 4.749738 5.539583 3.740388 2.560770 5.161343 6.594700 7.263923 5.503571 8.003972 8.687830 8.319966 6.477164 0.000000 4.875766 5.875312 6.368194 6.968864 8.545644 4.884616 5.549024 3.615829 4.966818 3.445872 7.073144 4.961579 2.742144 7.655765 7.897929 2.152746 7.441380 3.388681 1.084924 3.872027 2.141709 8.228769 3.376556 5.558108 4.229325 5.491501 5.413369 3.098675 3.185817 7.489600 4.903787 4.426588 2.407500 3.635579 6.725194 7.678117 8.720475 7.299843 7.768861 8.951955 7.849330 7.502900 4.290694 0.000000 2.873206 6.612396 8.790309 9.823259 10.647957 6.641523 7.581167 5.261099 6.886848 5.823557 8.625475 7.431014 4.684542 8.322040 9.879718 3.417285 9.367476 2.157304 3.870245 1.083115 3.405394 10.835424 2.153931 8.261996 4.710331 6.568357 7.689229 6.451652 5.208846 9.028152 7.065052 7.626144 5.509559 4.783960 7.545425 8.290127 9.228694 7.477045 9.764201 10.677121 10.329856 8.940284 2.472507 4.955117 0.000000 2.872598 7.769665 8.737652 9.380590 10.908238 6.973217 7.573988 5.499585 6.675439 5.234685 9.030395 7.296600 4.693251 9.333474 9.861822 3.416501 9.754557 3.869981 2.158271 3.405803 1.083017 10.639012 2.152740 7.738136 5.733731 6.923055 7.046903 5.150341 4.517848 9.567138 7.169431 6.858526 4.705807 5.436607 8.691512 9.175679 10.414780 8.884040 9.570759 10.892267 9.952893 9.710142 4.955217 2.471959 4.298079 0.000000 13.331454 5.634944 3.138629 2.102626 2.154442 5.252812 4.932011 6.696845 6.356620 6.946252 4.594222 4.495090 7.374675 5.934458 4.450221 8.846373 3.144279 9.743057 9.500847 11.087449 10.874545 1.079548 11.583520 4.321476 7.352861 7.052214 6.518437 6.676143 8.031265 3.851294 5.160912 4.668112 7.041943 7.360677 5.013927 6.703685 5.981746 6.414979 5.400028 4.616258 3.666926 4.173872 9.498467 9.051599 11.827620 11.470506 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5507769 0.0961892 0.0896812 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= 658 RedAO= T EigKep= 1.08D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 6.45D-07 NBFU= 656 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= 667 667 667 667 667 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40222329441 -1400.40222329438 0.000000000025 -1400.40222329 2 1.395084580202e+03 -7.420265589554e+03 2.553701318932e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 14588 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.05D-14 1.00D-09 XBig12= 2.63D+02 7.19D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.05D-14 1.00D-09 XBig12= 4.31D+01 1.17D+00. 141 vectors produced by pass 2 Test12= 5.05D-14 1.00D-09 XBig12= 3.09D-01 4.92D-02. 141 vectors produced by pass 3 Test12= 5.05D-14 1.00D-09 XBig12= 1.54D-03 3.72D-03. 141 vectors produced by pass 4 Test12= 5.05D-14 1.00D-09 XBig12= 4.28D-06 1.98D-04. 119 vectors produced by pass 5 Test12= 5.05D-14 1.00D-09 XBig12= 8.00D-09 9.44D-06. 34 vectors produced by pass 6 Test12= 5.05D-14 1.00D-09 XBig12= 1.07D-11 2.72D-07. 3 vectors produced by pass 7 Test12= 5.05D-14 1.00D-09 XBig12= 1.07D-14 7.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 861 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 401.866 19.165 262.417 -1.772 -4.235 312.370 414.837 25.169 282.718 -3.574 -4.857 366.506 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT140211.700S Tue Aug 31 00:34:25 2021 -4.93467180e-02 -1.93742542e-02 -2.84720858e-01 4.01865718e+02 1.91649164e+01 2.62417383e+02 -1.77161715e+00 -4.23495154e+00 3.12369789e+02 -6.3142 -0.0018 -0.0013 0.0011 3.2929 8.1166 22.8685 26.6726 32.9480 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 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AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/octanol/CONF16 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ipconazole_RRR CONF16 octanol 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2071.1411553713 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0578744232 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.699365 0.000000 10.398451 2.973052 0.000000 11.241405 4.016155 1.359911 0.000000 12.463728 4.354307 2.193459 2.257314 0.000000 8.316936 1.439179 2.510577 3.340451 4.414948 0.000000 9.033667 2.538608 3.039097 3.242508 4.688699 1.576954 0.000000 6.775701 2.399294 3.878414 4.685689 5.904883 1.558270 2.485718 0.000000 8.063794 3.440238 4.449628 4.639975 6.221303 2.478006 1.541403 2.390646 0.000000 6.806893 3.582649 4.559597 4.978389 6.615447 2.448190 2.408134 1.533908 1.530441 0.000000 10.293866 2.917627 3.465905 3.479574 4.417167 2.658561 1.546005 3.798839 2.627573 3.839945 0.000000 8.945493 2.417913 1.461485 2.470436 3.615581 1.544125 2.576150 2.564655 3.658432 3.375469 3.569423 0.000000 6.073941 3.288853 4.346555 5.305149 6.413100 2.637721 3.853441 1.538907 3.825627 2.598961 5.195504 2.900512 0.000000 10.190072 3.154129 4.693899 4.925907 5.501561 3.392789 2.592949 4.211410 3.082102 4.344238 1.537126 4.633787 5.676804 0.000000 11.314078 4.423729 4.291405 3.797322 4.962467 3.945419 2.528098 4.990848 3.280147 4.644073 1.536019 4.603543 6.380240 2.514360 0.000000 4.563074 4.490829 5.850512 6.763580 7.917323 3.954622 4.973683 2.528645 4.526277 3.137105 6.323057 4.399408 1.511278 6.591030 7.471074 0.000000 11.217985 3.267056 1.345877 2.207711 1.326895 3.375464 4.018181 4.787163 5.490065 5.679171 4.057503 2.527804 5.181698 5.067927 4.947223 6.678304 0.000000 4.027684 4.789068 6.693581 7.713476 8.624864 4.635171 5.692046 3.252293 5.193910 4.010546 6.859161 5.304882 2.528082 6.828942 8.121415 1.400034 7.348859 0.000000 4.028282 5.677174 6.654127 7.398524 8.803862 4.899460 5.686794 3.465609 5.037922 3.528400 7.144549 5.198758 2.536160 7.524454 8.109524 1.398261 7.624121 2.401475 0.000000 2.735223 6.119697 8.061120 9.041530 10.013739 5.952315 6.883068 4.499917 6.180384 4.985862 8.049051 6.654539 3.817274 7.914443 9.252733 2.435543 8.740825 1.393034 2.787142 0.000000 2.734103 6.845070 8.029510 8.773104 10.171335 6.163639 6.879820 4.659062 6.049454 4.603918 8.297123 6.570809 3.823889 8.528625 9.243285 2.435380 8.977248 2.786968 1.394691 2.425519 0.000000 12.412978 4.657954 2.097974 1.322322 1.360644 4.323393 4.233633 5.783340 5.715848 6.189609 4.045922 3.507067 6.403743 5.374863 4.249985 7.893392 2.101535 8.753106 8.616716 10.112429 9.994892 0.000000 1.770751 7.013498 8.631575 9.493893 10.697697 6.591570 7.388191 5.062312 6.541150 5.217364 8.683512 7.178678 4.303234 8.685833 9.748617 2.792323 9.453626 2.396540 2.396649 1.391354 1.389712 10.654532 0.000000 9.493365 3.313823 2.756988 2.590367 4.446357 2.140848 1.093234 3.048984 2.122577 2.751752 2.124964 2.477413 4.177625 3.474479 2.556508 5.365351 3.927344 6.282144 5.897595 7.471904 7.149555 3.722165 7.833828 0.000000 6.541277 2.334281 4.571736 5.444867 6.416269 2.114652 2.933018 1.095803 2.664784 2.132073 3.948789 3.387427 2.140836 3.944582 5.254542 2.704780 5.289269 2.931104 3.816353 4.123863 4.800810 6.429134 4.906488 3.753269 0.000000 7.932344 3.488548 5.121943 5.430153 6.755418 2.937461 2.188839 2.722254 1.094117 2.153604 2.811218 4.349439 4.207848 2.671073 3.591622 4.723596 5.999130 5.103267 5.359616 6.003623 6.225879 6.392909 6.496699 3.035742 2.533734 0.000000 8.589203 4.451728 5.046176 4.957734 6.729056 3.422725 2.199754 3.381938 1.092405 2.206134 3.033590 4.398104 4.711177 3.578578 3.153732 5.326988 6.154181 6.070004 5.618255 6.953165 6.559278 6.031681 7.155434 2.379712 3.720422 1.765051 0.000000 7.129915 4.177119 4.430029 4.685714 6.549000 2.835756 2.753730 2.173775 2.174128 1.097258 4.270023 3.272722 2.802425 5.066045 4.866276 3.427906 5.677025 4.560983 3.516914 5.512919 4.677991 5.977125 5.542327 2.652167 3.048659 3.062270 2.492346 0.000000 5.948402 4.373843 5.625776 6.068193 7.686440 3.416178 3.397411 2.193200 2.207140 1.092024 4.718398 4.384405 2.954129 4.983117 5.475727 2.934833 6.715747 3.658297 3.103904 4.380664 3.925378 7.281277 4.476906 3.793847 2.438313 2.463719 2.681607 1.767036 0.000000 10.841356 2.730405 2.840126 2.928931 3.418094 2.747424 2.148457 4.160945 3.521348 4.506791 1.098682 3.314798 5.384091 2.147202 2.128206 6.657533 3.153496 7.192105 7.571288 8.465480 8.794316 3.234140 9.174483 2.524825 4.359215 3.758471 4.014688 4.850963 5.464443 0.000000 8.687756 2.604340 2.057769 3.273376 3.930354 2.169270 3.520126 2.833828 4.473456 3.950531 4.465633 1.089145 2.656679 5.352300 5.615332 4.141819 2.681557 4.960367 5.042206 6.326193 6.392630 4.120439 6.921079 3.547454 3.548609 5.052047 5.305508 3.896283 4.834841 4.121630 0.000000 8.802633 3.367237 2.065367 2.584632 4.218440 2.183302 2.827532 2.784817 3.659967 3.182707 4.041889 1.089375 2.962074 5.234727 4.818252 4.356615 3.313245 5.475526 4.874516 6.744505 6.262849 3.810266 7.059474 2.384903 3.799901 4.538783 4.211700 2.733214 4.170569 3.961733 1.773362 0.000000 6.525704 3.870500 4.130028 4.957046 6.257857 2.948203 4.035910 2.172348 4.115807 2.840328 5.467948 2.707152 1.093465 6.201612 6.494142 2.135952 5.093586 3.394956 2.632777 4.557550 4.017677 6.117597 4.783923 4.067917 3.053678 4.730894 4.847097 2.603089 3.310393 5.609088 2.500188 2.414273 0.000000 6.522573 3.040468 4.230039 5.380877 6.109482 2.821576 4.287805 2.161276 4.536914 3.519073 5.443555 2.913240 1.094676 5.858146 6.756351 2.135613 4.807961 2.712727 3.328367 4.068271 4.507557 6.327495 4.781387 4.676135 2.495117 4.822109 5.505711 3.783616 3.938305 5.439422 2.314364 3.267776 1.763185 0.000000 9.659825 0.965374 2.731712 3.668189 3.683332 1.986617 2.678701 3.252227 3.848766 4.265804 2.575874 2.685698 4.178289 2.875946 4.039939 5.437057 2.764515 5.751280 6.593136 7.078315 7.785742 4.077934 7.976493 3.369810 3.235321 3.908925 4.752291 4.788943 5.128889 2.083768 2.987686 3.689065 4.644124 3.901010 0.000000 9.979435 3.936856 5.512865 5.648175 6.473310 3.960647 2.950535 4.469844 2.900526 4.281816 2.183680 5.298460 5.994696 1.094296 2.716199 6.724365 6.035751 6.937433 7.535214 7.893027 8.429199 6.209022 8.574994 3.801137 4.146178 2.280424 3.184451 5.052959 4.741085 3.062613 6.062439 5.750600 6.535522 6.331026 3.836643 0.000000 11.202053 3.839932 5.183744 5.333888 5.564190 4.276109 3.522768 5.228664 4.144520 5.427443 2.171800 5.373425 6.649529 1.094760 2.796743 7.607123 5.330693 7.789533 8.584872 8.880897 9.593875 5.529684 9.710232 4.283009 4.938700 3.738772 4.546148 6.112130 6.077437 2.419497 6.062649 6.042310 7.167467 6.732217 3.337477 1.762796 0.000000 9.532192 2.514272 4.701545 5.222370 5.629459 3.095981 2.808592 3.756696 3.228389 4.198443 2.198060 4.451775 5.132210 1.091572 3.482290 5.979938 4.985735 6.056138 7.038673 7.144960 8.003746 5.709825 8.032736 3.836608 3.279923 2.673588 3.980670 5.044793 4.766079 2.575777 4.983459 5.174660 5.802435 5.193381 2.402949 1.766634 1.769209 0.000000 11.010830 4.962469 5.091851 4.613574 5.989826 4.351086 2.798222 5.101810 3.001639 4.456437 2.181701 5.164199 6.543369 2.804697 1.095217 7.466785 5.882742 8.110654 7.981306 9.132407 9.017532 5.218462 9.532355 2.859858 5.324358 3.248696 2.575706 4.701802 5.133418 3.054305 6.191799 5.242111 6.676393 7.062708 4.745925 2.560824 3.231046 3.780262 0.000000 12.234627 5.014838 4.929996 4.407284 5.168948 4.784700 3.488578 5.907706 4.257689 5.662285 2.180517 5.431641 7.309835 2.722743 1.094810 8.415005 5.348058 8.978217 9.121744 10.113863 10.243845 4.559726 10.682633 3.593233 6.064038 4.396616 4.145943 5.943344 6.464811 2.481074 6.392620 5.752095 7.475067 7.597854 4.474682 2.969120 2.558608 3.764427 1.767044 0.000000 11.638270 4.779824 3.927089 3.133825 4.549861 4.103923 2.770266 5.222973 3.675913 4.842922 2.186542 4.402067 6.470619 3.477594 1.093862 7.648562 4.674882 8.451595 8.195079 9.620690 9.395049 3.600140 10.031521 2.349564 5.687610 4.246891 3.463719 4.822365 5.758099 2.464263 5.457368 4.456566 6.402199 6.863017 4.390367 3.757006 3.770627 4.345637 1.771118 1.770252 0.000000 10.960207 3.098127 2.131982 3.234635 2.155665 3.559597 4.508360 4.825477 5.889364 5.949561 4.584017 2.847169 5.055612 5.346723 5.678041 6.494923 1.078927 7.009029 7.558657 8.396156 8.866102 3.159536 9.216127 4.615683 5.187115 6.273549 6.684116 6.062908 6.914343 3.699335 2.620127 3.777090 5.103952 4.472761 2.676396 6.350137 5.601549 5.050193 6.584190 6.054552 5.550909 0.000000 4.876525 4.230132 6.439391 7.552392 8.210696 4.397837 5.557400 3.241010 5.245491 4.285241 6.547745 5.156159 2.726714 6.384592 7.918723 2.153740 6.926491 1.085274 3.388172 2.141352 3.872213 8.479940 3.377607 6.264539 2.684818 5.036065 6.223715 4.966197 4.104624 6.787541 4.749738 5.539583 3.740388 2.560770 5.161343 6.594700 7.263923 5.503571 8.003972 8.687830 8.319966 6.477164 0.000000 4.875766 5.875312 6.368194 6.968864 8.545644 4.884616 5.549024 3.615829 4.966818 3.445872 7.073144 4.961579 2.742144 7.655765 7.897929 2.152746 7.441380 3.388681 1.084924 3.872027 2.141709 8.228769 3.376556 5.558108 4.229325 5.491501 5.413369 3.098675 3.185817 7.489600 4.903787 4.426588 2.407500 3.635579 6.725194 7.678117 8.720475 7.299843 7.768861 8.951955 7.849330 7.502900 4.290694 0.000000 2.873206 6.612396 8.790309 9.823259 10.647957 6.641523 7.581167 5.261099 6.886848 5.823557 8.625475 7.431014 4.684542 8.322040 9.879718 3.417285 9.367476 2.157304 3.870245 1.083115 3.405394 10.835424 2.153931 8.261996 4.710331 6.568357 7.689229 6.451652 5.208846 9.028152 7.065052 7.626144 5.509559 4.783960 7.545425 8.290127 9.228694 7.477045 9.764201 10.677121 10.329856 8.940284 2.472507 4.955117 0.000000 2.872598 7.769665 8.737652 9.380590 10.908238 6.973217 7.573988 5.499585 6.675439 5.234685 9.030395 7.296600 4.693251 9.333474 9.861822 3.416501 9.754557 3.869981 2.158271 3.405803 1.083017 10.639012 2.152740 7.738136 5.733731 6.923055 7.046903 5.150341 4.517848 9.567138 7.169431 6.858526 4.705807 5.436607 8.691512 9.175679 10.414780 8.884040 9.570759 10.892267 9.952893 9.710142 4.955217 2.471959 4.298079 0.000000 13.331454 5.634944 3.138629 2.102626 2.154442 5.252812 4.932011 6.696845 6.356620 6.946252 4.594222 4.495090 7.374675 5.934458 4.450221 8.846373 3.144279 9.743057 9.500847 11.087449 10.874545 1.079548 11.583520 4.321476 7.352861 7.052214 6.518437 6.676143 8.031265 3.851294 5.160912 4.668112 7.041943 7.360677 5.013927 6.703685 5.981746 6.414979 5.400028 4.616258 3.666926 4.173872 9.498467 9.051599 11.827620 11.470506 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5507769 0.0961892 0.0896812 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= 658 RedAO= T EigKep= 1.08D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 6.45D-07 NBFU= 656 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= 665 665 665 665 665 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40222329426 -1400.40222329 1 1.395084580405e+03 -7.420265587485e+03 2.553701316661e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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. PT1226.100S Tue Aug 31 00:35:21 2021 GINC-DEPAZ05 PAULAPLA 31-Aug-2021 0 Wavefunction ipconazole_RRR CONF16 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4022233 RMSD=2.253e-09 Dipole=-0.0531988,0.036668,0.2823148 Quadrupole=-23.5738481,10.1387669,13.4350811,6.0245995,-0.8739713,0.7940572 PG=C01 [X(C18H24Cl1N3O1)] 0 6.9501078768 0.0354735345 0.047102025 0 -1.5654543434 -0.1046303339 -1.7261789552 0 -3.3510948895 1.4541197394 0.0684859386 0 -4.1959103186 1.0819703657 1.0670602263 0 -5.3671794308 1.7726022323 -0.7347781472 0 -1.3591745025 -0.0279603751 -0.3039244194 0 -1.9832790432 -1.2229137875 0.5142217461 0 0.1780459434 -0.1476503998 -0.0784633529 0 -0.7795521983 -2.0569317852 0.9952390782 0 0.3204073674 -1.0094193483 1.1824730901 0 -3.1388412108 -1.9977312992 -0.1599195813 0 -1.8998604255 1.3314077751 0.1901382345 0 0.9832311272 1.1638037387 -0.0794151103 0 -2.6907287248 -3.0087092315 -1.227569267 0 -3.9934092693 -2.7063393803 0.9016565623 0 2.4732128652 0.9131222079 -0.0466270682 0 -4.0689932358 1.8626123437 -0.9941238921 0 3.1537097571 0.5235052962 -1.2064628724 0 3.2020316721 1.0262992871 1.1412903227 0 4.5201622503 0.2531957203 -1.1895902419 0 4.5705484704 0.7604290877 1.1817638346 0 -5.3894325941 1.2912884565 0.5376973223 0 5.2125349175 0.3747451116 0.0111230651 0 -2.4109413054 -0.7637435098 1.4094465104 0 0.529165778 -0.750492247 -0.9234970036 0 -0.4655545678 -2.7745258495 0.2313306107 0 -1.0047450211 -2.6185512061 1.9047554778 0 0.1302509825 -0.4065154963 2.0793133719 0 1.3201491279 -1.4382585163 1.2780232843 0 -3.7913387574 -1.2592558631 -0.64572079 0 -1.467792241 2.1363282988 -0.4028680812 0 -1.6494224741 1.4898331818 1.2384325697 0 0.7040012721 1.7762906177 0.7823017406 0 0.7372610057 1.7352881955 -0.9800924966 0 -2.5047747276 -0.2223941391 -1.915272005 0 -2.19658531 -3.8709669646 -0.7695109469 0 -3.5597072519 -3.3857136005 -1.7764252032 0 -1.9987128063 -2.5712001264 -1.9495308719 0 -3.4010336988 -3.4464372835 1.4501508083 0 -4.8333105491 -3.2332865808 0.4374345881 0 -4.4004170708 -1.994823445 1.6259651241 0 -3.6122886488 2.2140840016 -1.90624938 0 2.6100940081 0.4307104688 -2.1411772424 0 2.6983692498 1.3272408606 2.0538791107 0 5.0363816994 -0.04283856 -2.0945865264 0 5.1239469009 0.8537179735 2.1080320813 0 -6.2984010646 1.0959437545 1.0863694157 Gaussian 16 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/octanol/CONF16 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 ipconazole_RRR CONF16 octanol 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2071.1411553713 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0578744232 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.699365 0.000000 10.398451 2.973052 0.000000 11.241405 4.016155 1.359911 0.000000 12.463728 4.354307 2.193459 2.257314 0.000000 8.316936 1.439179 2.510577 3.340451 4.414948 0.000000 9.033667 2.538608 3.039097 3.242508 4.688699 1.576954 0.000000 6.775701 2.399294 3.878414 4.685689 5.904883 1.558270 2.485718 0.000000 8.063794 3.440238 4.449628 4.639975 6.221303 2.478006 1.541403 2.390646 0.000000 6.806893 3.582649 4.559597 4.978389 6.615447 2.448190 2.408134 1.533908 1.530441 0.000000 10.293866 2.917627 3.465905 3.479574 4.417167 2.658561 1.546005 3.798839 2.627573 3.839945 0.000000 8.945493 2.417913 1.461485 2.470436 3.615581 1.544125 2.576150 2.564655 3.658432 3.375469 3.569423 0.000000 6.073941 3.288853 4.346555 5.305149 6.413100 2.637721 3.853441 1.538907 3.825627 2.598961 5.195504 2.900512 0.000000 10.190072 3.154129 4.693899 4.925907 5.501561 3.392789 2.592949 4.211410 3.082102 4.344238 1.537126 4.633787 5.676804 0.000000 11.314078 4.423729 4.291405 3.797322 4.962467 3.945419 2.528098 4.990848 3.280147 4.644073 1.536019 4.603543 6.380240 2.514360 0.000000 4.563074 4.490829 5.850512 6.763580 7.917323 3.954622 4.973683 2.528645 4.526277 3.137105 6.323057 4.399408 1.511278 6.591030 7.471074 0.000000 11.217985 3.267056 1.345877 2.207711 1.326895 3.375464 4.018181 4.787163 5.490065 5.679171 4.057503 2.527804 5.181698 5.067927 4.947223 6.678304 0.000000 4.027684 4.789068 6.693581 7.713476 8.624864 4.635171 5.692046 3.252293 5.193910 4.010546 6.859161 5.304882 2.528082 6.828942 8.121415 1.400034 7.348859 0.000000 4.028282 5.677174 6.654127 7.398524 8.803862 4.899460 5.686794 3.465609 5.037922 3.528400 7.144549 5.198758 2.536160 7.524454 8.109524 1.398261 7.624121 2.401475 0.000000 2.735223 6.119697 8.061120 9.041530 10.013739 5.952315 6.883068 4.499917 6.180384 4.985862 8.049051 6.654539 3.817274 7.914443 9.252733 2.435543 8.740825 1.393034 2.787142 0.000000 2.734103 6.845070 8.029510 8.773104 10.171335 6.163639 6.879820 4.659062 6.049454 4.603918 8.297123 6.570809 3.823889 8.528625 9.243285 2.435380 8.977248 2.786968 1.394691 2.425519 0.000000 12.412978 4.657954 2.097974 1.322322 1.360644 4.323393 4.233633 5.783340 5.715848 6.189609 4.045922 3.507067 6.403743 5.374863 4.249985 7.893392 2.101535 8.753106 8.616716 10.112429 9.994892 0.000000 1.770751 7.013498 8.631575 9.493893 10.697697 6.591570 7.388191 5.062312 6.541150 5.217364 8.683512 7.178678 4.303234 8.685833 9.748617 2.792323 9.453626 2.396540 2.396649 1.391354 1.389712 10.654532 0.000000 9.493365 3.313823 2.756988 2.590367 4.446357 2.140848 1.093234 3.048984 2.122577 2.751752 2.124964 2.477413 4.177625 3.474479 2.556508 5.365351 3.927344 6.282144 5.897595 7.471904 7.149555 3.722165 7.833828 0.000000 6.541277 2.334281 4.571736 5.444867 6.416269 2.114652 2.933018 1.095803 2.664784 2.132073 3.948789 3.387427 2.140836 3.944582 5.254542 2.704780 5.289269 2.931104 3.816353 4.123863 4.800810 6.429134 4.906488 3.753269 0.000000 7.932344 3.488548 5.121943 5.430153 6.755418 2.937461 2.188839 2.722254 1.094117 2.153604 2.811218 4.349439 4.207848 2.671073 3.591622 4.723596 5.999130 5.103267 5.359616 6.003623 6.225879 6.392909 6.496699 3.035742 2.533734 0.000000 8.589203 4.451728 5.046176 4.957734 6.729056 3.422725 2.199754 3.381938 1.092405 2.206134 3.033590 4.398104 4.711177 3.578578 3.153732 5.326988 6.154181 6.070004 5.618255 6.953165 6.559278 6.031681 7.155434 2.379712 3.720422 1.765051 0.000000 7.129915 4.177119 4.430029 4.685714 6.549000 2.835756 2.753730 2.173775 2.174128 1.097258 4.270023 3.272722 2.802425 5.066045 4.866276 3.427906 5.677025 4.560983 3.516914 5.512919 4.677991 5.977125 5.542327 2.652167 3.048659 3.062270 2.492346 0.000000 5.948402 4.373843 5.625776 6.068193 7.686440 3.416178 3.397411 2.193200 2.207140 1.092024 4.718398 4.384405 2.954129 4.983117 5.475727 2.934833 6.715747 3.658297 3.103904 4.380664 3.925378 7.281277 4.476906 3.793847 2.438313 2.463719 2.681607 1.767036 0.000000 10.841356 2.730405 2.840126 2.928931 3.418094 2.747424 2.148457 4.160945 3.521348 4.506791 1.098682 3.314798 5.384091 2.147202 2.128206 6.657533 3.153496 7.192105 7.571288 8.465480 8.794316 3.234140 9.174483 2.524825 4.359215 3.758471 4.014688 4.850963 5.464443 0.000000 8.687756 2.604340 2.057769 3.273376 3.930354 2.169270 3.520126 2.833828 4.473456 3.950531 4.465633 1.089145 2.656679 5.352300 5.615332 4.141819 2.681557 4.960367 5.042206 6.326193 6.392630 4.120439 6.921079 3.547454 3.548609 5.052047 5.305508 3.896283 4.834841 4.121630 0.000000 8.802633 3.367237 2.065367 2.584632 4.218440 2.183302 2.827532 2.784817 3.659967 3.182707 4.041889 1.089375 2.962074 5.234727 4.818252 4.356615 3.313245 5.475526 4.874516 6.744505 6.262849 3.810266 7.059474 2.384903 3.799901 4.538783 4.211700 2.733214 4.170569 3.961733 1.773362 0.000000 6.525704 3.870500 4.130028 4.957046 6.257857 2.948203 4.035910 2.172348 4.115807 2.840328 5.467948 2.707152 1.093465 6.201612 6.494142 2.135952 5.093586 3.394956 2.632777 4.557550 4.017677 6.117597 4.783923 4.067917 3.053678 4.730894 4.847097 2.603089 3.310393 5.609088 2.500188 2.414273 0.000000 6.522573 3.040468 4.230039 5.380877 6.109482 2.821576 4.287805 2.161276 4.536914 3.519073 5.443555 2.913240 1.094676 5.858146 6.756351 2.135613 4.807961 2.712727 3.328367 4.068271 4.507557 6.327495 4.781387 4.676135 2.495117 4.822109 5.505711 3.783616 3.938305 5.439422 2.314364 3.267776 1.763185 0.000000 9.659825 0.965374 2.731712 3.668189 3.683332 1.986617 2.678701 3.252227 3.848766 4.265804 2.575874 2.685698 4.178289 2.875946 4.039939 5.437057 2.764515 5.751280 6.593136 7.078315 7.785742 4.077934 7.976493 3.369810 3.235321 3.908925 4.752291 4.788943 5.128889 2.083768 2.987686 3.689065 4.644124 3.901010 0.000000 9.979435 3.936856 5.512865 5.648175 6.473310 3.960647 2.950535 4.469844 2.900526 4.281816 2.183680 5.298460 5.994696 1.094296 2.716199 6.724365 6.035751 6.937433 7.535214 7.893027 8.429199 6.209022 8.574994 3.801137 4.146178 2.280424 3.184451 5.052959 4.741085 3.062613 6.062439 5.750600 6.535522 6.331026 3.836643 0.000000 11.202053 3.839932 5.183744 5.333888 5.564190 4.276109 3.522768 5.228664 4.144520 5.427443 2.171800 5.373425 6.649529 1.094760 2.796743 7.607123 5.330693 7.789533 8.584872 8.880897 9.593875 5.529684 9.710232 4.283009 4.938700 3.738772 4.546148 6.112130 6.077437 2.419497 6.062649 6.042310 7.167467 6.732217 3.337477 1.762796 0.000000 9.532192 2.514272 4.701545 5.222370 5.629459 3.095981 2.808592 3.756696 3.228389 4.198443 2.198060 4.451775 5.132210 1.091572 3.482290 5.979938 4.985735 6.056138 7.038673 7.144960 8.003746 5.709825 8.032736 3.836608 3.279923 2.673588 3.980670 5.044793 4.766079 2.575777 4.983459 5.174660 5.802435 5.193381 2.402949 1.766634 1.769209 0.000000 11.010830 4.962469 5.091851 4.613574 5.989826 4.351086 2.798222 5.101810 3.001639 4.456437 2.181701 5.164199 6.543369 2.804697 1.095217 7.466785 5.882742 8.110654 7.981306 9.132407 9.017532 5.218462 9.532355 2.859858 5.324358 3.248696 2.575706 4.701802 5.133418 3.054305 6.191799 5.242111 6.676393 7.062708 4.745925 2.560824 3.231046 3.780262 0.000000 12.234627 5.014838 4.929996 4.407284 5.168948 4.784700 3.488578 5.907706 4.257689 5.662285 2.180517 5.431641 7.309835 2.722743 1.094810 8.415005 5.348058 8.978217 9.121744 10.113863 10.243845 4.559726 10.682633 3.593233 6.064038 4.396616 4.145943 5.943344 6.464811 2.481074 6.392620 5.752095 7.475067 7.597854 4.474682 2.969120 2.558608 3.764427 1.767044 0.000000 11.638270 4.779824 3.927089 3.133825 4.549861 4.103923 2.770266 5.222973 3.675913 4.842922 2.186542 4.402067 6.470619 3.477594 1.093862 7.648562 4.674882 8.451595 8.195079 9.620690 9.395049 3.600140 10.031521 2.349564 5.687610 4.246891 3.463719 4.822365 5.758099 2.464263 5.457368 4.456566 6.402199 6.863017 4.390367 3.757006 3.770627 4.345637 1.771118 1.770252 0.000000 10.960207 3.098127 2.131982 3.234635 2.155665 3.559597 4.508360 4.825477 5.889364 5.949561 4.584017 2.847169 5.055612 5.346723 5.678041 6.494923 1.078927 7.009029 7.558657 8.396156 8.866102 3.159536 9.216127 4.615683 5.187115 6.273549 6.684116 6.062908 6.914343 3.699335 2.620127 3.777090 5.103952 4.472761 2.676396 6.350137 5.601549 5.050193 6.584190 6.054552 5.550909 0.000000 4.876525 4.230132 6.439391 7.552392 8.210696 4.397837 5.557400 3.241010 5.245491 4.285241 6.547745 5.156159 2.726714 6.384592 7.918723 2.153740 6.926491 1.085274 3.388172 2.141352 3.872213 8.479940 3.377607 6.264539 2.684818 5.036065 6.223715 4.966197 4.104624 6.787541 4.749738 5.539583 3.740388 2.560770 5.161343 6.594700 7.263923 5.503571 8.003972 8.687830 8.319966 6.477164 0.000000 4.875766 5.875312 6.368194 6.968864 8.545644 4.884616 5.549024 3.615829 4.966818 3.445872 7.073144 4.961579 2.742144 7.655765 7.897929 2.152746 7.441380 3.388681 1.084924 3.872027 2.141709 8.228769 3.376556 5.558108 4.229325 5.491501 5.413369 3.098675 3.185817 7.489600 4.903787 4.426588 2.407500 3.635579 6.725194 7.678117 8.720475 7.299843 7.768861 8.951955 7.849330 7.502900 4.290694 0.000000 2.873206 6.612396 8.790309 9.823259 10.647957 6.641523 7.581167 5.261099 6.886848 5.823557 8.625475 7.431014 4.684542 8.322040 9.879718 3.417285 9.367476 2.157304 3.870245 1.083115 3.405394 10.835424 2.153931 8.261996 4.710331 6.568357 7.689229 6.451652 5.208846 9.028152 7.065052 7.626144 5.509559 4.783960 7.545425 8.290127 9.228694 7.477045 9.764201 10.677121 10.329856 8.940284 2.472507 4.955117 0.000000 2.872598 7.769665 8.737652 9.380590 10.908238 6.973217 7.573988 5.499585 6.675439 5.234685 9.030395 7.296600 4.693251 9.333474 9.861822 3.416501 9.754557 3.869981 2.158271 3.405803 1.083017 10.639012 2.152740 7.738136 5.733731 6.923055 7.046903 5.150341 4.517848 9.567138 7.169431 6.858526 4.705807 5.436607 8.691512 9.175679 10.414780 8.884040 9.570759 10.892267 9.952893 9.710142 4.955217 2.471959 4.298079 0.000000 13.331454 5.634944 3.138629 2.102626 2.154442 5.252812 4.932011 6.696845 6.356620 6.946252 4.594222 4.495090 7.374675 5.934458 4.450221 8.846373 3.144279 9.743057 9.500847 11.087449 10.874545 1.079548 11.583520 4.321476 7.352861 7.052214 6.518437 6.676143 8.031265 3.851294 5.160912 4.668112 7.041943 7.360677 5.013927 6.703685 5.981746 6.414979 5.400028 4.616258 3.666926 4.173872 9.498467 9.051599 11.827620 11.470506 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5507769 0.0961892 0.0896812 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= 658 RedAO= T EigKep= 1.08D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 6.45D-07 NBFU= 656 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= 665 665 665 665 665 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40222329426 -1400.40222329 1 1.395084580405e+03 -7.420265587485e+03 2.553701316661e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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 5.0809 244.02 0.0098 0.000 87 91 -0.10714 88 90 -0.11418 88 91 0.31283 89 90 0.57816 89 91 0.18969 -1400.21550267 2 Singlet-A 5.5811 222.15 0.2582 0.000 88 90 -0.23892 89 90 -0.22414 89 91 0.60960 3 Singlet-A 5.8120 213.32 0.0015 0.000 89 93 0.49043 89 94 -0.43893 89 95 0.17021 4 Singlet-A 5.9323 209.00 0.0013 0.000 89 92 0.69492 5 Singlet-A 6.0781 203.98 0.0044 0.000 89 93 -0.32561 89 94 -0.11402 89 95 0.59997 6 Singlet-A 6.1602 201.27 0.0630 0.000 87 90 0.58936 87 91 -0.10895 87 92 0.16615 88 90 0.28833 7 Singlet-A 6.2331 198.91 0.1259 0.000 85 92 0.23439 86 92 0.11230 87 90 -0.23160 87 91 -0.28507 87 92 0.40708 88 91 -0.25327 88 92 0.17922 8 Singlet-A 6.2544 198.24 0.0377 0.000 85 92 0.22691 87 91 0.43304 87 92 0.30552 88 90 -0.12358 88 91 0.30848 88 92 0.12434 9 Singlet-A 6.3229 196.09 0.2956 0.000 87 91 0.43226 88 90 0.25207 88 91 -0.33372 89 90 0.24949 89 91 0.15009 10 Singlet-A 6.3337 195.75 0.0261 0.000 84 92 -0.17525 85 92 0.55918 86 92 -0.17187 87 92 -0.26876 88 92 -0.12499 PT54794.600S Tue Aug 31 01:13:35 2021 GINC-DEPAZ05 PAULAPLA 31-Aug-2021 0 Electronic spectrum ipconazole_RRR CONF16 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4022233 RMSD=1.207e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 6.9501078768 0.0354735345 0.047102025 0 -1.5654543434 -0.1046303339 -1.7261789552 0 -3.3510948895 1.4541197394 0.0684859386 0 -4.1959103186 1.0819703657 1.0670602263 0 -5.3671794308 1.7726022323 -0.7347781472 0 -1.3591745025 -0.0279603751 -0.3039244194 0 -1.9832790432 -1.2229137875 0.5142217461 0 0.1780459434 -0.1476503998 -0.0784633529 0 -0.7795521983 -2.0569317852 0.9952390782 0 0.3204073674 -1.0094193483 1.1824730901 0 -3.1388412108 -1.9977312992 -0.1599195813 0 -1.8998604255 1.3314077751 0.1901382345 0 0.9832311272 1.1638037387 -0.0794151103 0 -2.6907287248 -3.0087092315 -1.227569267 0 -3.9934092693 -2.7063393803 0.9016565623 0 2.4732128652 0.9131222079 -0.0466270682 0 -4.0689932358 1.8626123437 -0.9941238921 0 3.1537097571 0.5235052962 -1.2064628724 0 3.2020316721 1.0262992871 1.1412903227 0 4.5201622503 0.2531957203 -1.1895902419 0 4.5705484704 0.7604290877 1.1817638346 0 -5.3894325941 1.2912884565 0.5376973223 0 5.2125349175 0.3747451116 0.0111230651 0 -2.4109413054 -0.7637435098 1.4094465104 0 0.529165778 -0.750492247 -0.9234970036 0 -0.4655545678 -2.7745258495 0.2313306107 0 -1.0047450211 -2.6185512061 1.9047554778 0 0.1302509825 -0.4065154963 2.0793133719 0 1.3201491279 -1.4382585163 1.2780232843 0 -3.7913387574 -1.2592558631 -0.64572079 0 -1.467792241 2.1363282988 -0.4028680812 0 -1.6494224741 1.4898331818 1.2384325697 0 0.7040012721 1.7762906177 0.7823017406 0 0.7372610057 1.7352881955 -0.9800924966 0 -2.5047747276 -0.2223941391 -1.915272005 0 -2.19658531 -3.8709669646 -0.7695109469 0 -3.5597072519 -3.3857136005 -1.7764252032 0 -1.9987128063 -2.5712001264 -1.9495308719 0 -3.4010336988 -3.4464372835 1.4501508083 0 -4.8333105491 -3.2332865808 0.4374345881 0 -4.4004170708 -1.994823445 1.6259651241 0 -3.6122886488 2.2140840016 -1.90624938 0 2.6100940081 0.4307104688 -2.1411772424 0 2.6983692498 1.3272408606 2.0538791107 0 5.0363816994 -0.04283856 -2.0945865264 0 5.1239469009 0.8537179735 2.1080320813 0 -6.2984010646 1.0959437545 1.0863694157 Gaussian 16 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/octanol/CONF16 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ipconazole_RRR CONF16 octanol 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1259 A 1121 A 1121 1615 1259 89 89 2071.1411553713 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0578744232 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.699365 0.000000 10.398451 2.973052 0.000000 11.241405 4.016155 1.359911 0.000000 12.463728 4.354307 2.193459 2.257314 0.000000 8.316936 1.439179 2.510577 3.340451 4.414948 0.000000 9.033667 2.538608 3.039097 3.242508 4.688699 1.576954 0.000000 6.775701 2.399294 3.878414 4.685689 5.904883 1.558270 2.485718 0.000000 8.063794 3.440238 4.449628 4.639975 6.221303 2.478006 1.541403 2.390646 0.000000 6.806893 3.582649 4.559597 4.978389 6.615447 2.448190 2.408134 1.533908 1.530441 0.000000 10.293866 2.917627 3.465905 3.479574 4.417167 2.658561 1.546005 3.798839 2.627573 3.839945 0.000000 8.945493 2.417913 1.461485 2.470436 3.615581 1.544125 2.576150 2.564655 3.658432 3.375469 3.569423 0.000000 6.073941 3.288853 4.346555 5.305149 6.413100 2.637721 3.853441 1.538907 3.825627 2.598961 5.195504 2.900512 0.000000 10.190072 3.154129 4.693899 4.925907 5.501561 3.392789 2.592949 4.211410 3.082102 4.344238 1.537126 4.633787 5.676804 0.000000 11.314078 4.423729 4.291405 3.797322 4.962467 3.945419 2.528098 4.990848 3.280147 4.644073 1.536019 4.603543 6.380240 2.514360 0.000000 4.563074 4.490829 5.850512 6.763580 7.917323 3.954622 4.973683 2.528645 4.526277 3.137105 6.323057 4.399408 1.511278 6.591030 7.471074 0.000000 11.217985 3.267056 1.345877 2.207711 1.326895 3.375464 4.018181 4.787163 5.490065 5.679171 4.057503 2.527804 5.181698 5.067927 4.947223 6.678304 0.000000 4.027684 4.789068 6.693581 7.713476 8.624864 4.635171 5.692046 3.252293 5.193910 4.010546 6.859161 5.304882 2.528082 6.828942 8.121415 1.400034 7.348859 0.000000 4.028282 5.677174 6.654127 7.398524 8.803862 4.899460 5.686794 3.465609 5.037922 3.528400 7.144549 5.198758 2.536160 7.524454 8.109524 1.398261 7.624121 2.401475 0.000000 2.735223 6.119697 8.061120 9.041530 10.013739 5.952315 6.883068 4.499917 6.180384 4.985862 8.049051 6.654539 3.817274 7.914443 9.252733 2.435543 8.740825 1.393034 2.787142 0.000000 2.734103 6.845070 8.029510 8.773104 10.171335 6.163639 6.879820 4.659062 6.049454 4.603918 8.297123 6.570809 3.823889 8.528625 9.243285 2.435380 8.977248 2.786968 1.394691 2.425519 0.000000 12.412978 4.657954 2.097974 1.322322 1.360644 4.323393 4.233633 5.783340 5.715848 6.189609 4.045922 3.507067 6.403743 5.374863 4.249985 7.893392 2.101535 8.753106 8.616716 10.112429 9.994892 0.000000 1.770751 7.013498 8.631575 9.493893 10.697697 6.591570 7.388191 5.062312 6.541150 5.217364 8.683512 7.178678 4.303234 8.685833 9.748617 2.792323 9.453626 2.396540 2.396649 1.391354 1.389712 10.654532 0.000000 9.493365 3.313823 2.756988 2.590367 4.446357 2.140848 1.093234 3.048984 2.122577 2.751752 2.124964 2.477413 4.177625 3.474479 2.556508 5.365351 3.927344 6.282144 5.897595 7.471904 7.149555 3.722165 7.833828 0.000000 6.541277 2.334281 4.571736 5.444867 6.416269 2.114652 2.933018 1.095803 2.664784 2.132073 3.948789 3.387427 2.140836 3.944582 5.254542 2.704780 5.289269 2.931104 3.816353 4.123863 4.800810 6.429134 4.906488 3.753269 0.000000 7.932344 3.488548 5.121943 5.430153 6.755418 2.937461 2.188839 2.722254 1.094117 2.153604 2.811218 4.349439 4.207848 2.671073 3.591622 4.723596 5.999130 5.103267 5.359616 6.003623 6.225879 6.392909 6.496699 3.035742 2.533734 0.000000 8.589203 4.451728 5.046176 4.957734 6.729056 3.422725 2.199754 3.381938 1.092405 2.206134 3.033590 4.398104 4.711177 3.578578 3.153732 5.326988 6.154181 6.070004 5.618255 6.953165 6.559278 6.031681 7.155434 2.379712 3.720422 1.765051 0.000000 7.129915 4.177119 4.430029 4.685714 6.549000 2.835756 2.753730 2.173775 2.174128 1.097258 4.270023 3.272722 2.802425 5.066045 4.866276 3.427906 5.677025 4.560983 3.516914 5.512919 4.677991 5.977125 5.542327 2.652167 3.048659 3.062270 2.492346 0.000000 5.948402 4.373843 5.625776 6.068193 7.686440 3.416178 3.397411 2.193200 2.207140 1.092024 4.718398 4.384405 2.954129 4.983117 5.475727 2.934833 6.715747 3.658297 3.103904 4.380664 3.925378 7.281277 4.476906 3.793847 2.438313 2.463719 2.681607 1.767036 0.000000 10.841356 2.730405 2.840126 2.928931 3.418094 2.747424 2.148457 4.160945 3.521348 4.506791 1.098682 3.314798 5.384091 2.147202 2.128206 6.657533 3.153496 7.192105 7.571288 8.465480 8.794316 3.234140 9.174483 2.524825 4.359215 3.758471 4.014688 4.850963 5.464443 0.000000 8.687756 2.604340 2.057769 3.273376 3.930354 2.169270 3.520126 2.833828 4.473456 3.950531 4.465633 1.089145 2.656679 5.352300 5.615332 4.141819 2.681557 4.960367 5.042206 6.326193 6.392630 4.120439 6.921079 3.547454 3.548609 5.052047 5.305508 3.896283 4.834841 4.121630 0.000000 8.802633 3.367237 2.065367 2.584632 4.218440 2.183302 2.827532 2.784817 3.659967 3.182707 4.041889 1.089375 2.962074 5.234727 4.818252 4.356615 3.313245 5.475526 4.874516 6.744505 6.262849 3.810266 7.059474 2.384903 3.799901 4.538783 4.211700 2.733214 4.170569 3.961733 1.773362 0.000000 6.525704 3.870500 4.130028 4.957046 6.257857 2.948203 4.035910 2.172348 4.115807 2.840328 5.467948 2.707152 1.093465 6.201612 6.494142 2.135952 5.093586 3.394956 2.632777 4.557550 4.017677 6.117597 4.783923 4.067917 3.053678 4.730894 4.847097 2.603089 3.310393 5.609088 2.500188 2.414273 0.000000 6.522573 3.040468 4.230039 5.380877 6.109482 2.821576 4.287805 2.161276 4.536914 3.519073 5.443555 2.913240 1.094676 5.858146 6.756351 2.135613 4.807961 2.712727 3.328367 4.068271 4.507557 6.327495 4.781387 4.676135 2.495117 4.822109 5.505711 3.783616 3.938305 5.439422 2.314364 3.267776 1.763185 0.000000 9.659825 0.965374 2.731712 3.668189 3.683332 1.986617 2.678701 3.252227 3.848766 4.265804 2.575874 2.685698 4.178289 2.875946 4.039939 5.437057 2.764515 5.751280 6.593136 7.078315 7.785742 4.077934 7.976493 3.369810 3.235321 3.908925 4.752291 4.788943 5.128889 2.083768 2.987686 3.689065 4.644124 3.901010 0.000000 9.979435 3.936856 5.512865 5.648175 6.473310 3.960647 2.950535 4.469844 2.900526 4.281816 2.183680 5.298460 5.994696 1.094296 2.716199 6.724365 6.035751 6.937433 7.535214 7.893027 8.429199 6.209022 8.574994 3.801137 4.146178 2.280424 3.184451 5.052959 4.741085 3.062613 6.062439 5.750600 6.535522 6.331026 3.836643 0.000000 11.202053 3.839932 5.183744 5.333888 5.564190 4.276109 3.522768 5.228664 4.144520 5.427443 2.171800 5.373425 6.649529 1.094760 2.796743 7.607123 5.330693 7.789533 8.584872 8.880897 9.593875 5.529684 9.710232 4.283009 4.938700 3.738772 4.546148 6.112130 6.077437 2.419497 6.062649 6.042310 7.167467 6.732217 3.337477 1.762796 0.000000 9.532192 2.514272 4.701545 5.222370 5.629459 3.095981 2.808592 3.756696 3.228389 4.198443 2.198060 4.451775 5.132210 1.091572 3.482290 5.979938 4.985735 6.056138 7.038673 7.144960 8.003746 5.709825 8.032736 3.836608 3.279923 2.673588 3.980670 5.044793 4.766079 2.575777 4.983459 5.174660 5.802435 5.193381 2.402949 1.766634 1.769209 0.000000 11.010830 4.962469 5.091851 4.613574 5.989826 4.351086 2.798222 5.101810 3.001639 4.456437 2.181701 5.164199 6.543369 2.804697 1.095217 7.466785 5.882742 8.110654 7.981306 9.132407 9.017532 5.218462 9.532355 2.859858 5.324358 3.248696 2.575706 4.701802 5.133418 3.054305 6.191799 5.242111 6.676393 7.062708 4.745925 2.560824 3.231046 3.780262 0.000000 12.234627 5.014838 4.929996 4.407284 5.168948 4.784700 3.488578 5.907706 4.257689 5.662285 2.180517 5.431641 7.309835 2.722743 1.094810 8.415005 5.348058 8.978217 9.121744 10.113863 10.243845 4.559726 10.682633 3.593233 6.064038 4.396616 4.145943 5.943344 6.464811 2.481074 6.392620 5.752095 7.475067 7.597854 4.474682 2.969120 2.558608 3.764427 1.767044 0.000000 11.638270 4.779824 3.927089 3.133825 4.549861 4.103923 2.770266 5.222973 3.675913 4.842922 2.186542 4.402067 6.470619 3.477594 1.093862 7.648562 4.674882 8.451595 8.195079 9.620690 9.395049 3.600140 10.031521 2.349564 5.687610 4.246891 3.463719 4.822365 5.758099 2.464263 5.457368 4.456566 6.402199 6.863017 4.390367 3.757006 3.770627 4.345637 1.771118 1.770252 0.000000 10.960207 3.098127 2.131982 3.234635 2.155665 3.559597 4.508360 4.825477 5.889364 5.949561 4.584017 2.847169 5.055612 5.346723 5.678041 6.494923 1.078927 7.009029 7.558657 8.396156 8.866102 3.159536 9.216127 4.615683 5.187115 6.273549 6.684116 6.062908 6.914343 3.699335 2.620127 3.777090 5.103952 4.472761 2.676396 6.350137 5.601549 5.050193 6.584190 6.054552 5.550909 0.000000 4.876525 4.230132 6.439391 7.552392 8.210696 4.397837 5.557400 3.241010 5.245491 4.285241 6.547745 5.156159 2.726714 6.384592 7.918723 2.153740 6.926491 1.085274 3.388172 2.141352 3.872213 8.479940 3.377607 6.264539 2.684818 5.036065 6.223715 4.966197 4.104624 6.787541 4.749738 5.539583 3.740388 2.560770 5.161343 6.594700 7.263923 5.503571 8.003972 8.687830 8.319966 6.477164 0.000000 4.875766 5.875312 6.368194 6.968864 8.545644 4.884616 5.549024 3.615829 4.966818 3.445872 7.073144 4.961579 2.742144 7.655765 7.897929 2.152746 7.441380 3.388681 1.084924 3.872027 2.141709 8.228769 3.376556 5.558108 4.229325 5.491501 5.413369 3.098675 3.185817 7.489600 4.903787 4.426588 2.407500 3.635579 6.725194 7.678117 8.720475 7.299843 7.768861 8.951955 7.849330 7.502900 4.290694 0.000000 2.873206 6.612396 8.790309 9.823259 10.647957 6.641523 7.581167 5.261099 6.886848 5.823557 8.625475 7.431014 4.684542 8.322040 9.879718 3.417285 9.367476 2.157304 3.870245 1.083115 3.405394 10.835424 2.153931 8.261996 4.710331 6.568357 7.689229 6.451652 5.208846 9.028152 7.065052 7.626144 5.509559 4.783960 7.545425 8.290127 9.228694 7.477045 9.764201 10.677121 10.329856 8.940284 2.472507 4.955117 0.000000 2.872598 7.769665 8.737652 9.380590 10.908238 6.973217 7.573988 5.499585 6.675439 5.234685 9.030395 7.296600 4.693251 9.333474 9.861822 3.416501 9.754557 3.869981 2.158271 3.405803 1.083017 10.639012 2.152740 7.738136 5.733731 6.923055 7.046903 5.150341 4.517848 9.567138 7.169431 6.858526 4.705807 5.436607 8.691512 9.175679 10.414780 8.884040 9.570759 10.892267 9.952893 9.710142 4.955217 2.471959 4.298079 0.000000 13.331454 5.634944 3.138629 2.102626 2.154442 5.252812 4.932011 6.696845 6.356620 6.946252 4.594222 4.495090 7.374675 5.934458 4.450221 8.846373 3.144279 9.743057 9.500847 11.087449 10.874545 1.079548 11.583520 4.321476 7.352861 7.052214 6.518437 6.676143 8.031265 3.851294 5.160912 4.668112 7.041943 7.360677 5.013927 6.703685 5.981746 6.414979 5.400028 4.616258 3.666926 4.173872 9.498467 9.051599 11.827620 11.470506 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5507769 0.0961892 0.0896812 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= 1121 RedAO= T EigKep= 1.10D-06 NBF= 1121 NBsUse= 1118 1.00D-06 EigRej= 7.93D-07 NBFU= 1118 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= 1222 1222 1222 1222 1222 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40845374706 -1400.46668032244 -0.058226575381 -1400.46663055837 0.000049764068 -1400.46696046685 -0.000329908476 -1400.46699102115 -0.000030554297 -1400.46699496989 -0.000003948745 -1400.46699530024 -0.000000330354 -1400.46699532810 -0.000000027852 -1400.46699533267 -0.000000004574 -1400.46699533321 -0.000000000536 -1400.46699533300 0.000000000207 -1400.46699533317 -0.000000000166 -1400.46699533 12 1.394804205270e+03 -7.420353797670e+03 2.554005129942e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243520709 LenY= 4241934369 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. PT48469.800S Tue Aug 31 01:47:28 2021 GINC-DEPAZ05 PAULAPLA 31-Aug-2021 0 Single Point ipconazole_RRRCONF16 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4669953 RMSD=3.559e-09 Dipole=-0.0587253,0.0521922,0.2552623 Quadrupole=-23.5977057,10.1703804,13.4273253,5.933439,-0.8533104,0.7457167 PG=C01 [X(C18H24Cl1N3O1)] 0 6.9501078768 0.0354735345 0.047102025 0 -1.5654543434 -0.1046303339 -1.7261789552 0 -3.3510948895 1.4541197394 0.0684859386 0 -4.1959103186 1.0819703657 1.0670602263 0 -5.3671794308 1.7726022323 -0.7347781472 0 -1.3591745025 -0.0279603751 -0.3039244194 0 -1.9832790432 -1.2229137875 0.5142217461 0 0.1780459434 -0.1476503998 -0.0784633529 0 -0.7795521983 -2.0569317852 0.9952390782 0 0.3204073674 -1.0094193483 1.1824730901 0 -3.1388412108 -1.9977312992 -0.1599195813 0 -1.8998604255 1.3314077751 0.1901382345 0 0.9832311272 1.1638037387 -0.0794151103 0 -2.6907287248 -3.0087092315 -1.227569267 0 -3.9934092693 -2.7063393803 0.9016565623 0 2.4732128652 0.9131222079 -0.0466270682 0 -4.0689932358 1.8626123437 -0.9941238921 0 3.1537097571 0.5235052962 -1.2064628724 0 3.2020316721 1.0262992871 1.1412903227 0 4.5201622503 0.2531957203 -1.1895902419 0 4.5705484704 0.7604290877 1.1817638346 0 -5.3894325941 1.2912884565 0.5376973223 0 5.2125349175 0.3747451116 0.0111230651 0 -2.4109413054 -0.7637435098 1.4094465104 0 0.529165778 -0.750492247 -0.9234970036 0 -0.4655545678 -2.7745258495 0.2313306107 0 -1.0047450211 -2.6185512061 1.9047554778 0 0.1302509825 -0.4065154963 2.0793133719 0 1.3201491279 -1.4382585163 1.2780232843 0 -3.7913387574 -1.2592558631 -0.64572079 0 -1.467792241 2.1363282988 -0.4028680812 0 -1.6494224741 1.4898331818 1.2384325697 0 0.7040012721 1.7762906177 0.7823017406 0 0.7372610057 1.7352881955 -0.9800924966 0 -2.5047747276 -0.2223941391 -1.915272005 0 -2.19658531 -3.8709669646 -0.7695109469 0 -3.5597072519 -3.3857136005 -1.7764252032 0 -1.9987128063 -2.5712001264 -1.9495308719 0 -3.4010336988 -3.4464372835 1.4501508083 0 -4.8333105491 -3.2332865808 0.4374345881 0 -4.4004170708 -1.994823445 1.6259651241 0 -3.6122886488 2.2140840016 -1.90624938 0 2.6100940081 0.4307104688 -2.1411772424 0 2.6983692498 1.3272408606 2.0538791107 0 5.0363816994 -0.04283856 -2.0945865264 0 5.1239469009 0.8537179735 2.1080320813 0 -6.2984010646 1.0959437545 1.0863694157