Gaussian 16 GINC-DEPAZ07 PAULAPLA Optimization pefurazoate CONF1119 octanol EM64L-G16RevC.01 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 92 92 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C18H23N3O4)] C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 322.2102999999998 0 1 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3048822/Gau-1650.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3048822/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF1119/opt #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 pefurazoate CONF1119 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 48 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3194 1.4391 1.3503 1.3487 1.2031 1.2106 1.4599 1.4634 1.3514 1.4192 1.3779 1.363 1.298 1.3701 1.5285 1.5281 1.0923 1.5201 1.092 1.0905 1.4827 1.0884 1.0897 1.0912 1.0899 1.0922 1.3548 1.5161 1.0894 1.0906 1.5212 1.0938 1.0919 1.4278 1.0782 1.4967 1.0958 1.0964 1.3581 1.0756 1.0787 1.3524 1.0778 1.0783 1.0786 1.3284 1.0864 1.0828 1.0833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.6004 107.5651 116.5518 124.329 117.3633 129.1557 123.5728 106.8819 105.8083 112.763 112.0231 108.2868 111.8195 106.4168 105.001 112.4243 111.4938 107.274 110.3562 109.1856 105.8193 112.3575 108.6284 110.1388 110.7327 108.6288 106.1729 124.6796 111.8792 123.3275 125.1592 118.4772 116.3635 112.7448 110.2068 111.5598 106.9686 107.9052 107.1925 117.448 109.9381 132.6139 112.9344 104.3645 109.8465 110.6484 110.8656 107.8858 113.8317 105.9763 110.2716 109.62 110.5511 106.2144 106.2541 126.2759 127.4694 115.2363 110.4287 109.7672 107.5135 108.3038 105.0726 105.1413 122.6725 132.109 111.5486 122.021 126.4085 105.8985 127.5674 126.5328 110.3417 116.6478 133.0094 110.5969 121.9206 127.4811 126.9161 114.7538 118.3292 120.7727 123.1709 116.0563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 -0.2456 175.9769 -78.6785 161.0818 45.6469 179.6061 -0.4099 0.5395 -179.7999 -60.6341 66.561 -178.1154 103.8283 -128.9765 -13.6529 -77.6625 159.4773 43.5842 116.7606 -6.0997 -121.9928 -156.7338 23.2647 7.6135 -172.388 -128.6288 51.3726 43.2365 -136.7622 173.7254 -3.4331 0.8026 -176.3559 -174.9214 6.6767 -1.5058 -179.9077 1.5307 179.8472 -0.9963 178.6028 -55.319 69.218 -175.3607 177.3781 -58.0849 57.3364 63.2599 -172.2032 -56.7818 49.3526 -134.3651 177.0528 -6.665 -67.9574 108.3249 65.7736 -174.7863 -55.8333 -59.3881 60.052 179.005 -175.2983 -55.8582 63.0948 -65.1165 114.9041 56.5515 -123.428 172.7759 -7.2036 0.1339 179.8675 -179.8855 -0.1519 -58.6898 -179.2397 66.2174 57.8825 -62.6674 -177.2102 177.5444 56.9945 -57.5484 -177.3861 60.5699 -54.8168 -58.9028 179.0532 63.6666 57.8561 -64.1879 -179.5746 0.1901 179.7876 -179.5393 0.0583 -2.081 178.2919 121.517 -58.1101 -125.429 54.9438 0.0962 -179.475 176.8716 -2.6995 -0.4497 179.9652 179.9473 0.3622 -179.6389 0.2316 -0.0235 179.8469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 713 A 688 A 1084 713 2360.8006664514 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.67D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 20 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00333 0.00406 0.00461 0.00473 0.00589 0.00786 0.00855 0.01085 0.01522 0.01599 0.01738 0.01760 0.01875 0.02079 0.02254 0.02312 0.02325 0.02373 0.02423 0.02491 0.02600 0.02637 0.02657 0.03036 0.03039 0.03334 0.03679 0.03725 0.03830 0.04196 0.04432 0.04785 0.04902 0.04933 0.05062 0.05354 0.05435 0.05439 0.05635 0.05668 0.05947 0.06399 0.06713 0.07229 0.08137 0.08352 0.08553 0.10005 0.10090 0.11745 0.12318 0.12360 0.13289 0.13778 0.14331 0.15217 0.15919 0.15993 0.15997 0.16000 0.16000 0.16004 0.16005 0.16015 0.16039 0.16055 0.16152 0.20118 0.20878 0.21909 0.22025 0.22198 0.22435 0.22703 0.23301 0.23519 0.23917 0.24316 0.24529 0.24782 0.25108 0.25223 0.25629 0.26399 0.27355 0.29915 0.30096 0.30293 0.30629 0.31021 0.33149 0.33289 0.33770 0.34100 0.34370 0.34462 0.34572 0.34587 0.34702 0.34711 0.34753 0.34781 0.34823 0.34869 0.35042 0.35134 0.35224 0.35324 0.35632 0.35656 0.35999 0.36161 0.36197 0.36223 0.36233 0.36287 0.36703 0.37079 0.39031 0.40332 0.42892 0.45207 0.45442 0.47033 0.48159 0.48768 0.51024 0.53205 0.54276 0.54589 0.58144 0.60638 0.60988 0.64356 0.78322 0.99081 1.03351 -3.33341572e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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 2.51617 2.76437 2.59345 2.58391 2.29135 2.31089 2.79122 2.80041 2.56772 2.70664 2.62902 2.59718 2.47592 2.62050 2.90289 2.90196 2.06087 2.88723 2.06483 2.06410 2.80813 2.05600 2.06031 2.06660 2.06570 2.06868 2.57025 2.87341 2.05972 2.05989 2.88907 2.07107 2.06561 2.71303 2.03896 2.84179 2.07260 2.07670 2.57719 2.03265 2.03827 2.56599 2.03928 2.03750 2.03941 2.51962 2.05881 2.05156 2.05122 2.06188 1.87009 2.04569 2.15734 2.04174 2.24739 2.16365 1.86570 1.84574 1.96674 1.96759 1.87482 1.95075 1.87176 1.82183 1.96235 1.92545 1.86367 1.93354 1.92156 1.85283 1.96604 1.87207 1.91969 1.92280 1.90273 1.87847 2.17341 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0.00004 -0.00006 -0.00002 0.00009 0.00006 0.00007 0.00010 0.00007 0.00009 0.00006 0.00006 0.00004 0.00004 0.00004 0.00002 0.00000 -0.00005 0.00002 -0.00003 0.00002 0.00007 0.00002 0.00007 -0.00007 -0.00005 -0.00007 -0.00005 0.00006 0.00002 0.00006 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00008 -0.00008 -0.00008 -0.00005 -0.00006 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00002 -0.00009 -0.00004 -0.00009 -0.00004 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00004 -0.00004 -0.00003 -0.00004 -0.00002 -0.00003 -0.00001 -0.00000 -0.00001 0.00000 0.00007 0.00009 0.00009 0.00007 0.00009 0.00009 0.00004 0.00007 0.00006 -0.00007 -0.00007 -0.00008 -0.00009 -0.00009 -0.00010 -0.00009 -0.00009 -0.00010 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 0.00006 0.00003 0.00004 0.00001 0.00005 0.00000 0.00003 -0.00001 -0.00000 0.00001 0.00001 0.00002 2.51616 2.76437 2.59344 2.58390 2.29136 2.31088 2.79121 2.80040 2.56772 2.70665 2.62901 2.59717 2.47593 2.62049 2.90289 2.90196 2.06087 2.88724 2.06483 2.06410 2.80813 2.05600 2.06031 2.06660 2.06570 2.06868 2.57026 2.87342 2.05972 2.05989 2.88906 2.07107 2.06561 2.71302 2.03896 2.84179 2.07259 2.07670 2.57719 2.03265 2.03827 2.56599 2.03928 2.03750 2.03941 2.51962 2.05881 2.05156 2.05122 2.06190 1.87010 2.04569 2.15735 2.04174 2.24737 2.16367 1.86571 1.84574 1.96674 1.96758 1.87483 1.95074 1.87176 1.82185 1.96235 1.92545 1.86366 1.93354 1.92156 1.85284 1.96603 1.87208 1.91969 1.92280 1.90272 1.87848 2.17341 1.95246 2.15521 2.18484 2.06709 2.03117 1.95308 1.92485 1.94069 1.87841 1.88239 1.88169 2.03860 1.91496 2.32962 1.95929 1.80327 1.89271 1.94783 1.94863 1.90581 1.97706 1.85677 1.91283 1.92270 1.92482 1.86527 1.86135 2.19648 2.22525 2.02167 1.91070 1.91445 1.88132 1.89177 1.83450 1.83800 2.12160 2.32319 1.94524 2.12176 2.21606 1.85378 2.22434 2.20504 1.92456 2.02490 2.33372 1.92978 2.12376 2.22959 2.21775 1.99848 2.06694 2.11045 2.14139 2.03135 0.00652 3.08043 -1.36633 2.81585 0.79487 3.13303 -0.00640 0.00839 -3.13719 -1.00696 1.22113 -3.06468 1.83102 -2.22408 -0.22670 -1.24930 2.91525 0.87712 2.17547 0.05684 -1.98129 -2.68623 0.47000 0.15239 -2.97458 -2.30204 0.82596 0.70145 -2.45374 3.03577 -0.07916 0.01379 -3.10114 -3.05301 0.10477 -0.02384 3.13394 0.02317 -3.13568 -0.01403 3.11774 -0.95608 1.21182 -3.06530 3.09017 -1.02511 0.98095 1.10344 -3.01184 -1.00578 0.78477 -2.42368 3.02126 -0.18718 -1.24447 1.83027 1.10841 -3.08437 -0.99791 -1.05501 1.03539 3.12185 -3.09915 -1.00875 1.07772 -1.20917 1.92963 0.88034 -2.26405 2.93801 -0.20638 0.00215 3.12881 -3.13679 -0.01013 -0.96432 -3.07917 1.19336 1.05077 -1.06408 -3.07473 -3.09400 1.07433 -0.93632 -3.06887 1.08340 -0.92105 -0.99159 -3.12250 1.15623 1.06323 -1.06768 -3.07214 0.00293 3.13759 -3.12341 0.01126 -0.00865 3.13925 2.13779 -0.99750 -2.16835 0.97955 -0.00021 -3.13123 3.11026 -0.02076 -0.00700 3.13954 3.14142 0.00478 -3.13600 0.00416 -0.00093 3.13924 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000446 0.000097 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.068649e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3315 1.4628 1.3724 1.3673 1.2125 1.2229 1.477 1.4819 1.3588 1.4323 1.3912 1.3744 1.3102 1.3867 1.5361 1.5357 1.0906 1.5279 1.0927 1.0923 1.486 1.088 1.0903 1.0936 1.0931 1.0947 1.3601 1.5205 1.09 1.09 1.5288 1.096 1.0931 1.4357 1.079 1.5038 1.0968 1.0989 1.3638 1.0756 1.0786 1.3579 1.0791 1.0782 1.0792 1.3333 1.0895 1.0856 1.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 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105.1088 105.3095 121.5585 133.109 111.4542 121.5676 126.9707 106.2137 127.4453 126.3396 110.2692 116.0178 133.7124 110.5683 121.6825 127.7465 127.0681 114.5042 118.4268 120.9197 122.6925 116.3878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 0.3766 176.4959 -78.2877 161.3332 45.5386 179.5074 -0.3693 0.4841 -179.7463 -57.6996 69.9623 -175.5974 104.9036 -127.4345 -12.9942 -71.5831 167.0283 50.253 124.6432 3.2546 -113.5207 -153.9096 26.9317 8.7299 -170.4288 -131.8982 47.3199 40.1885 -140.5934 173.9408 -4.5327 0.7944 -177.6792 -174.9281 6.0018 -1.3697 179.5602 1.3292 -179.6625 -0.8025 178.633 -54.7751 69.4372 -175.6244 177.0563 -58.7314 56.207 63.2256 -172.5621 -57.6237 44.968 -138.8653 173.1108 -10.7225 -71.2976 104.8691 63.5072 -176.7216 -57.1761 -60.4483 59.3229 178.8683 -177.568 -57.7968 61.7486 -69.2783 110.5618 50.4418 -129.718 168.337 -11.8228 0.1241 179.268 -179.7244 -0.5805 -55.2551 -176.4286 68.3694 60.201 -60.9724 -176.1744 -177.2757 61.5509 -53.6511 -175.8295 62.0784 -52.7679 -56.8088 -178.901 66.2527 60.9236 -61.1685 -176.0148 0.1691 179.7712 -178.9562 0.6458 -0.4948 179.867 122.4875 -57.1507 -124.2361 56.1256 -0.0157 -179.4083 178.2026 -1.19 -0.4041 179.8825 179.9882 0.2747 -179.6797 0.238 -0.054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0590384344 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 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.119088 0.000000 2.234866 4.389710 0.000000 4.676342 3.874475 5.765863 0.000000 2.786182 2.997978 3.497632 2.275147 0.000000 3.798748 4.583154 5.041018 2.262330 2.354519 0.000000 5.484069 6.684949 6.671041 4.064726 4.499996 2.200546 0.000000 2.361959 3.878891 2.408888 3.587943 1.459913 2.849797 4.640997 0.000000 3.698741 4.955190 2.791603 4.349198 2.488903 3.909818 5.472733 1.528542 0.000000 3.436268 2.422285 3.827039 2.742920 1.463391 3.691493 5.867050 2.486533 3.034846 0.000000 1.319432 3.612862 1.203061 4.693447 2.477840 3.910119 5.637467 1.528142 2.531410 3.076618 0.000000 3.643989 3.609627 4.717584 1.210642 1.351425 1.419175 3.547970 2.486559 3.449594 2.405381 3.612985 0.000000 4.893585 5.778689 4.298482 4.064378 2.963150 3.819922 5.099162 2.533698 1.520053 3.560574 3.890052 3.413137 0.000000 3.047161 1.350271 3.623722 3.817960 2.447605 4.562003 6.746756 3.162745 3.928255 1.482741 3.012597 3.437718 4.811606 0.000000 1.439137 3.706683 2.706798 5.999697 4.178029 5.129457 6.652116 3.718502 4.903411 4.604594 2.372754 5.028088 6.215913 3.836860 0.000000 2.463743 5.190123 3.196920 7.032086 5.191428 5.741998 6.864408 4.421729 5.486487 5.851655 3.120915 5.952800 6.790764 5.260647 1.516076 0.000000 3.457877 2.215005 3.469942 5.149971 3.564252 5.752127 7.901426 3.871248 4.398144 2.598853 3.297233 4.704186 5.499915 1.354774 3.840412 5.235938 0.000000 3.003398 5.770607 4.191084 6.960437 5.431705 5.326216 6.018061 4.735062 5.930790 6.373773 3.803548 5.878324 7.018022 6.001031 2.544856 1.521215 6.268115 0.000000 3.332401 4.781343 4.876832 3.451150 3.056291 1.377917 2.242940 3.159526 4.445057 4.429926 3.757187 2.526310 4.689672 4.950527 4.454720 4.825330 6.007253 4.159429 0.000000 5.094795 5.872433 6.179639 2.867876 3.528362 1.363034 1.298028 3.921173 4.677795 4.800156 5.114994 2.451802 4.185295 5.824937 6.405613 6.870364 7.034807 6.282419 2.201669 0.000000 3.758047 2.217186 4.226575 5.902269 4.507138 6.429990 8.523327 4.863496 5.631046 3.697222 4.034167 5.494942 6.777438 2.226415 3.690707 5.133489 1.427817 6.199201 6.472289 7.765932 0.000000 3.541684 1.348698 4.686752 5.218935 4.191333 5.776353 7.813159 4.814631 5.852356 3.567316 4.155857 4.908029 6.858320 2.177475 3.598980 5.098216 2.219329 5.885016 5.771465 7.098702 1.352358 0.000000 4.555631 6.114011 5.961563 4.323860 4.271756 2.172749 1.370054 4.258614 5.350796 5.680034 4.924081 3.564879 5.364630 6.294877 5.566706 5.669909 7.355439 4.720329 1.358144 2.128579 7.821335 7.096002 0.000000 4.415910 7.263185 5.220340 8.264322 6.750291 6.441189 6.748761 5.904423 6.940062 7.760422 5.024590 7.154116 7.982122 7.444393 3.897549 2.548666 7.646646 1.496713 5.209192 7.220325 7.583194 7.339187 5.462309 0.000000 5.163287 8.070299 5.497799 9.299958 7.598434 7.524351 7.886519 6.603965 7.455711 8.516061 5.586148 8.153715 8.591945 8.132790 4.467306 2.960188 8.142158 2.528455 6.367296 8.319564 8.073944 8.022925 6.650657 1.328366 0.000000 2.635243 4.592764 2.983405 3.766816 2.079727 2.355330 3.777092 1.092324 2.115037 3.396923 2.095829 2.578710 2.754942 4.094051 3.961284 4.368804 4.867621 4.345526 2.444149 3.272924 5.733961 5.542665 3.352808 5.384003 6.169918 0.000000 3.996350 4.794305 2.781616 4.731658 2.844604 4.710601 6.447282 2.179958 1.092044 2.838073 2.784638 3.981997 2.158234 3.584549 5.066710 5.805061 3.812715 6.480930 5.286204 5.565648 5.150557 5.577126 6.302002 7.549125 7.978676 3.040698 0.000000 3.949029 5.736832 2.644403 5.309719 3.396208 4.515355 5.798313 2.125008 1.090532 4.036133 2.713020 4.318753 2.142274 4.745243 4.984961 5.282238 5.037723 5.730128 4.815881 5.203542 6.197937 6.507758 5.587069 6.551235 6.921546 2.378455 1.741009 0.000000 4.328329 2.707355 4.911347 2.255964 2.084168 3.854400 5.975529 3.370726 3.856650 1.088428 4.109618 2.440948 4.026212 2.127401 5.492418 6.776994 3.302487 7.191427 4.782744 4.809529 4.254572 3.935316 5.958236 8.600249 9.434832 4.140267 3.692236 4.915881 0.000000 3.993239 3.312887 3.754121 3.477818 2.104012 4.359800 6.443457 2.649970 2.609496 1.089651 3.289292 3.136614 3.120730 2.101919 5.119100 6.278301 2.751255 6.922317 5.154841 5.350754 4.083506 4.276273 6.343779 8.236585 8.872697 3.656983 2.103592 3.612644 1.741467 0.000000 5.145280 5.425589 4.833675 3.355695 2.731024 3.698640 5.156735 2.866722 2.187241 3.086322 4.283827 2.994377 1.091248 4.494886 6.518037 7.284309 5.323370 7.514397 4.794581 4.052410 6.605019 6.594901 5.537377 8.598861 9.298885 3.233131 2.530334 3.071045 3.288297 2.686560 0.000000 5.794302 6.680832 4.862550 5.037494 3.990444 4.878856 5.990659 3.474075 2.154715 4.393148 4.678434 4.477015 1.089859 5.608702 7.045428 7.552931 6.143566 7.852431 5.731231 5.123678 7.487297 7.704295 6.326009 8.729959 9.229592 3.711276 2.496135 2.451315 4.834476 3.748535 1.752942 0.000000 5.047296 6.229524 4.719123 4.090988 3.253549 3.375522 4.250446 2.772841 2.173393 4.187949 4.187562 3.375140 1.092205 5.432559 6.394841 6.812420 6.233039 6.806069 4.191520 3.475884 7.415591 7.354347 4.630357 7.668011 8.346323 2.549457 3.075009 2.518576 4.598852 3.972481 1.765389 1.756246 0.000000 2.008956 3.466178 3.714350 6.010053 4.502853 5.264262 6.765848 4.356553 5.675873 4.871545 3.201444 5.164444 6.886584 3.975636 1.089431 2.156433 4.095261 2.791394 4.529525 6.548376 3.637741 3.219234 5.634825 4.184270 4.900052 4.565118 5.843816 5.883340 5.611703 5.556355 7.061197 7.788613 7.030237 0.000000 2.079963 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5.991947 5.016053 6.393599 8.308801 5.623761 6.702738 4.490178 4.888447 5.663037 7.727989 3.199940 3.887514 5.317783 3.305399 6.047735 6.213488 7.709382 2.242710 1.078201 7.477732 7.469063 8.164527 6.288312 6.408993 7.313498 4.690387 5.294914 7.437776 8.569789 8.212772 3.265018 3.703556 5.470978 5.993568 4.337527 6.211321 5.651047 5.358471 8.275740 2.743888 0.000000 4.919574 6.912543 6.343537 5.413927 5.215749 3.246441 2.158623 5.063476 6.236012 6.630413 5.417680 4.621201 6.431766 7.134374 5.674994 5.447395 8.097912 4.179361 2.196952 3.175139 8.481136 7.783567 1.079207 4.600179 5.849257 4.131754 7.165740 6.334495 6.905293 7.314661 6.656298 7.390513 5.712983 5.711554 6.702316 6.296019 5.799137 8.644488 3.338770 4.093515 2.760413 4.194009 9.327551 7.967047 0.000000 5.041705 7.822435 6.004610 8.294247 7.067149 6.249157 6.069185 6.343040 7.465474 8.252685 5.674326 7.217457 8.348011 8.103185 4.735486 3.532532 8.506497 2.192592 4.905328 6.794034 8.482506 8.059164 4.780141 1.089474 2.085118 5.670983 8.170101 7.136239 8.902431 8.875149 8.881496 9.169194 7.899881 4.916576 5.647206 3.827925 3.851602 8.972650 2.489576 2.493756 4.448948 7.852570 8.937655 8.103613 4.071605 0.000000 6.246867 9.153614 6.526064 10.168412 8.578945 8.203080 8.203132 7.591483 8.451818 9.620561 6.639858 9.011042 9.522471 9.289426 5.581728 4.075682 9.365672 3.516949 6.951940 8.836085 9.267419 9.131728 6.968983 2.108066 1.085638 7.066920 9.021197 7.883458 10.431156 10.089389 10.215989 10.176718 9.188333 5.979696 6.169580 3.944925 3.995440 9.657402 4.110443 4.128684 6.388311 9.854441 9.483588 9.220536 6.344555 2.409944 0.000000 5.056367 7.869851 5.106086 9.426362 7.595491 7.713142 8.208775 6.582659 7.402094 8.442614 5.393491 8.257002 8.655998 7.938431 4.187379 2.692498 7.834307 2.840540 6.576026 8.580183 7.683045 7.702830 6.950123 2.125891 1.085459 6.294685 7.797141 6.866299 9.324466 8.861975 9.320977 9.288835 8.521902 4.724893 4.569706 2.422707 2.481560 8.079558 3.592935 3.612872 5.826966 9.564231 7.806004 7.857835 6.574685 3.073755 1.845078 0.000000 C18H23N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2305723 0.2089214 0.1415568 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= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2356.5293384599 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0591937226 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 713 A 688 A 688 1084 713 92 92 2326.6269549125 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0585803445 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 713 A 688 A 688 1084 713 92 92 2315.3868616418 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0557461293 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 713 A 688 A 688 1084 713 92 92 2343.2496390418 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0580713407 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 713 A 688 A 688 1084 713 92 92 2351.6855952330 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0591230333 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 713 A 688 A 688 1084 713 92 92 2353.1566425601 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0593889211 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 713 A 688 A 688 1084 713 92 92 2350.5730953274 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0592427923 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 713 A 688 A 688 1084 713 92 92 2353.1808128156 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0596138870 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 713 A 688 A 688 1084 713 92 92 2352.0555864130 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0594215246 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 713 A 688 A 688 1084 713 92 92 2352.4719560718 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0595066638 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 713 A 688 A 688 1084 713 92 92 2350.9687101285 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0594088748 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 713 A 688 A 688 1084 713 92 92 2351.4564311574 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0594789633 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 713 A 688 A 688 1084 713 92 92 2351.6846573642 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0594763374 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 713 A 688 A 688 1084 713 92 92 2351.7806211196 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0594879988 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 713 A 688 A 688 1084 713 92 92 2351.7133129056 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0594947662 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 713 A 688 A 688 1084 713 92 92 2351.6252429332 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0594917422 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 713 A 688 A 688 1084 713 92 92 2351.5825285895 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0594863502 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 713 A 688 A 688 1084 713 92 92 2351.5720012279 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0594847592 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 713 A 688 A 688 1084 713 92 92 2351.5557749199 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0594821539 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= 688 RedAO= T EigKep= 1.64D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 712 711 711 711 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.59984903634 -1164.81577808899 -0.215929052648 -1165.19171965387 -0.375941564884 -1165.26758491461 -0.075865260740 -1165.28464725448 -0.017062339871 -1165.28535082817 -0.000703573695 -1165.28543870433 -0.000087876153 -1165.28544588306 -0.000007178730 -1165.28544637252 -0.000000489460 -1165.28544647880 -0.000000106287 -1165.28544648150 -0.000000002690 -1165.28544648210 -0.000000000603 -1165.28544648235 -0.000000000251 -1165.28544648215 0.000000000202 -1165.28544648238 -0.000000000231 -1165.28544648 15 1.161096482882e+03 -7.437581470377e+03 2.750455734481e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 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. -1.35695497e+00 2.01874821e+00 6.63572912e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 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 0.005511136 0.003370725 -0.010098989 0.011725670 0.006085256 -0.011807268 -0.007263943 -0.007458953 0.013316881 -0.006113114 0.013772986 -0.013052715 0.000852656 0.000925729 -0.001437181 -0.002256273 0.000051301 0.000322071 0.015456245 0.004882840 0.000216335 0.004716097 -0.001341975 0.005041960 -0.001650867 0.001181349 0.004386018 -0.008295059 0.004116241 -0.000628992 0.004473346 0.007920069 -0.000861840 0.000310979 -0.006607379 0.007165972 0.001052598 0.003960376 0.000567784 -0.002164744 0.009290459 0.010519334 -0.004031921 -0.011208798 -0.002250315 -0.001190754 -0.001373431 0.001708282 -0.004757545 -0.000566995 0.005866535 0.001159003 0.001507752 -0.001106002 -0.001550681 -0.011725653 -0.001104656 -0.004925782 0.015497711 0.001214936 -0.005042143 -0.004712551 0.002410746 -0.004138099 -0.012841518 -0.008767512 0.007050702 -0.011388082 -0.000248698 0.001911816 0.001059586 -0.001746355 0.000001365 -0.003385442 0.003597414 -0.001334674 -0.001027350 -0.001392501 -0.000517674 -0.001237438 -0.000933634 0.000505367 -0.001912241 0.000473523 0.001614229 -0.000821878 -0.001416868 0.000274911 -0.000627834 0.000774706 -0.000796291 -0.000190210 -0.002177920 -0.000794866 0.000894956 0.002224990 0.001717469 -0.000305423 -0.000733888 0.000378715 0.001265821 -0.001250204 -0.000339736 0.002301007 0.001092601 -0.000297996 -0.001703705 -0.000118023 -0.000437077 0.001721436 0.000578135 0.000481373 0.000273605 0.000679661 -0.000901155 0.001987494 -0.000149976 -0.000250022 0.000008697 -0.001695594 -0.001804245 0.000053138 0.001303950 -0.001172750 -0.000148272 -0.000261553 -0.000489510 -0.000771481 -0.000025656 0.000607080 0.000427840 -0.000209857 0.000569958 -0.000475374 -0.000211175 0.001903498 0.000333174 -0.000783701 0.001606713 -0.001104664 0.000826174 -0.001364001 0.000047102 0.000183066 0.015497711 0.004708628 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.28952601051 -1165.28952709579 -0.000001085280 -1165.28952708062 0.000000015175 -1165.28952711046 -0.000000029844 -1165.28952711092 -0.000000000459 -1165.28952711099 -0.000000000070 -1165.28952711117 -0.000000000176 -1165.28952711098 0.000000000188 -1165.28952711 8 1.160429097691e+03 -7.418651995645e+03 2.741434794050e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 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) PT256996.500S Wed Jan 12 11:05:17 2022 -8.14381664e-01 2.40787823e+00 6.86045867e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2895271 3.627E-9 4.089E-6 -2.2582223,4.4775346,-2.2193123,-7.2251502,2.9779553,16.253665 C01 [X(C18H23N3O4)] -1.8589152 -1.6849868 0.7981277 -0.000010924 0.000002586 0.000000867 -0.000000612 -0.000003459 0.000009268 -0.000005326 -0.000001738 0.000010399 0.000000508 -0.000005278 0.000005290 -0.000004293 -0.000004697 0.000003806 0.000009145 0.000001006 -0.000006567 0.000001978 -0.000006500 -0.000007093 0.000006711 0.000002758 -0.000003282 -0.000001448 -0.000000828 0.000005423 0.000002767 0.000006822 -0.000004490 0.000013262 0.000005787 -0.000013399 -0.000008705 0.000000059 -0.000014755 0.000004756 0.000006667 -0.000001044 -0.000003102 -0.000004973 0.000003211 0.000003920 0.000001536 0.000004227 0.000002557 -0.000004479 0.000006333 -0.000000988 -0.000002736 0.000000783 -0.000000578 0.000001155 -0.000000291 -0.000002151 0.000000293 0.000001274 -0.000007692 -0.000000710 0.000001615 0.000001514 0.000002192 0.000008557 -0.000004560 0.000003629 0.000001890 -0.000003687 0.000003627 -0.000007644 0.000001122 0.000000277 -0.000001142 0.000001422 0.000001539 -0.000000509 -0.000000080 0.000001372 -0.000001668 0.000002582 0.000001668 -0.000000695 0.000003855 0.000001399 -0.000002268 -0.000001912 -0.000001666 0.000001849 0.000000118 -0.000002346 0.000002891 0.000000868 -0.000001154 -0.000000983 0.000003805 0.000000796 -0.000002189 0.000001383 0.000000203 -0.000002739 -0.000000921 -0.000000509 0.000002823 -0.000001033 0.000001385 0.000003322 0.000001055 0.000000938 -0.000000060 0.000001548 -0.000000889 -0.000000930 0.000000794 0.000000650 0.000004958 -0.000001440 -0.000000965 -0.000001954 -0.000000337 -0.000001930 -0.000000183 -0.000001153 -0.000000073 0.000000086 -0.000001558 -0.000001170 -0.000005551 -0.000000597 -0.000001039 0.000006509 -0.000004264 -0.000001715 0.000005009 -0.000001706 -0.000001110 -0.000006303 -0.000000523 -0.000000630 -0.000003188 0.000001850 0.000001266 -0.000001386 0.000002071 0.000000986 -0.000000079 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ07 PAULAPLA Optimization pefurazoate CONF1119 octanol EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pefurazoate CONF1119 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 48 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/pefurazoate/octanol/CONF1119/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 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3315 1.4628 1.3724 1.3673 1.2125 1.2229 1.477 1.4819 1.3588 1.4323 1.3912 1.3744 1.3102 1.3867 1.5361 1.5357 1.0906 1.5279 1.0927 1.0923 1.486 1.088 1.0903 1.0936 1.0931 1.0947 1.3601 1.5205 1.09 1.09 1.5288 1.096 1.0931 1.4357 1.079 1.5038 1.0968 1.0989 1.3638 1.0756 1.0786 1.3579 1.0791 1.0782 1.0792 1.3333 1.0895 1.0856 1.0855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.1372 107.1485 117.2095 123.6067 116.9833 128.766 123.968 106.8969 105.7531 112.686 112.7344 107.419 111.7699 107.244 104.3834 112.4342 110.3203 106.7804 110.7836 110.0973 106.1593 112.6458 107.2616 109.99 110.1685 109.0181 107.6284 124.5274 111.8668 123.4853 125.1819 118.4353 116.3776 111.9041 110.2855 111.1934 107.6247 107.8524 107.8128 116.804 109.7189 133.4769 112.2557 103.3211 108.4447 111.6038 111.6484 109.1953 113.277 106.386 109.5966 110.1636 110.2839 106.872 106.6475 125.8488 127.4974 115.8334 109.4753 109.6896 107.7911 108.3906 105.1088 105.3095 121.5585 133.109 111.4542 121.5676 126.9707 106.2137 127.4453 126.3396 110.2692 116.0178 133.7124 110.5683 121.6825 127.7465 127.0681 114.5042 118.4268 120.9197 122.6925 116.3878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 0.3766 176.4959 -78.2877 161.3332 45.5386 179.5074 -0.3693 0.4841 -179.7463 -57.6996 69.9623 -175.5974 104.9036 -127.4345 -12.9942 -71.5831 167.0283 50.253 124.6432 3.2546 -113.5207 -153.9096 26.9317 8.7299 -170.4288 -131.8982 47.3199 40.1885 -140.5934 173.9408 -4.5327 0.7944 -177.6792 -174.9281 6.0018 -1.3697 179.5602 1.3292 -179.6625 -0.8025 178.633 -54.7751 69.4372 -175.6244 177.0563 -58.7314 56.207 63.2256 -172.5621 -57.6237 44.968 -138.8653 173.1108 -10.7225 -71.2976 104.8691 63.5072 -176.7216 -57.1761 -60.4483 59.3229 178.8683 -177.568 -57.7968 61.7486 -69.2783 110.5618 50.4418 -129.718 168.337 -11.8228 0.1241 179.268 -179.7244 -0.5805 -55.2551 -176.4286 68.3694 60.201 -60.9724 -176.1744 -177.2757 61.5509 -53.6511 -175.8295 62.0784 -52.7679 -56.8088 -178.901 66.2527 60.9236 -61.1685 -176.0148 0.1691 179.7712 -178.9562 0.6458 -0.4948 179.867 122.4875 -57.1507 -124.2361 56.1256 -0.0157 -179.4083 178.2026 -1.19 -0.4041 179.8825 179.9882 0.2747 -179.6797 0.238 -0.054 179.8637 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00161 0.00231 0.00273 0.00290 0.00385 0.00393 0.00556 0.00627 0.00675 0.00778 0.01049 0.01070 0.01222 0.01372 0.01489 0.01697 0.01937 0.02033 0.02115 0.02367 0.02593 0.02995 0.03358 0.03503 0.03739 0.03798 0.03851 0.03916 0.04054 0.04154 0.04451 0.04518 0.04550 0.04578 0.04668 0.04982 0.05056 0.05233 0.05411 0.05489 0.05723 0.06007 0.06186 0.06449 0.07048 0.07093 0.07136 0.07880 0.08417 0.08751 0.09051 0.09452 0.09996 0.10381 0.10422 0.10425 0.10593 0.10658 0.10880 0.11330 0.11615 0.12164 0.12624 0.13244 0.13397 0.14159 0.14396 0.15610 0.16007 0.16360 0.17929 0.18832 0.19244 0.20186 0.20750 0.21201 0.21601 0.22089 0.22644 0.23195 0.23559 0.23604 0.24250 0.24608 0.24968 0.25793 0.26509 0.27518 0.28716 0.29161 0.30209 0.30640 0.31048 0.31759 0.32069 0.32117 0.32692 0.32839 0.32983 0.33152 0.33283 0.33616 0.33765 0.33832 0.33968 0.34162 0.34237 0.34325 0.34405 0.34546 0.34894 0.35054 0.35402 0.35418 0.35511 0.36235 0.36877 0.36979 0.37183 0.37288 0.37351 0.37571 0.37753 0.39784 0.42207 0.42335 0.44315 0.45883 0.46381 0.47163 0.47794 0.54200 0.56141 0.57684 0.61523 0.76987 0.78135 0.82632 Angle between quadratic step and forces= 73.94 degrees. 1 2 0.00013832 0.00000001 0.00000001 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 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 2.51617 2.76437 2.59345 2.58391 2.29135 2.31089 2.79122 2.80041 2.56772 2.70664 2.62902 2.59718 2.47592 2.62050 2.90289 2.90196 2.06087 2.88723 2.06483 2.06410 2.80813 2.05600 2.06031 2.06660 2.06570 2.06868 2.57025 2.87341 2.05972 2.05989 2.88907 2.07107 2.06561 2.71303 2.03896 2.84179 2.07260 2.07670 2.57719 2.03265 2.03827 2.56599 2.03928 2.03750 2.03941 2.51962 2.05881 2.05156 2.05122 2.06188 1.87009 2.04569 2.15734 2.04174 2.24739 2.16365 1.86570 1.84574 1.96674 1.96759 1.87482 1.95075 1.87176 1.82183 1.96235 1.92545 1.86367 1.93354 1.92156 1.85283 1.96604 1.87207 1.91969 1.92280 1.90273 1.87847 2.17341 1.95244 2.15522 2.18484 2.06709 2.03117 1.95310 1.92485 1.94069 1.87841 1.88238 1.88169 2.03862 1.91496 2.32961 1.95923 1.80329 1.89272 1.94785 1.94863 1.90582 1.97706 1.85679 1.91282 1.92272 1.92482 1.86527 1.86135 2.19648 2.22525 2.02168 1.91070 1.91445 1.88131 1.89177 1.83449 1.83800 2.12160 2.32319 1.94524 2.12176 2.21606 1.85378 2.22434 2.20504 1.92456 2.02489 2.33372 1.92978 2.12376 2.22960 2.21776 1.99848 2.06694 2.11045 2.14139 2.03135 0.00657 3.08043 -1.36638 2.81580 0.79480 3.13300 -0.00645 0.00845 -3.13717 -1.00705 1.22107 -3.06475 1.83091 -2.22415 -0.22679 -1.24936 2.91519 0.87708 2.17543 0.05680 -1.98131 -2.68623 0.47005 0.15237 -2.97454 -2.30206 0.82589 0.70142 -2.45382 3.03584 -0.07911 0.01386 -3.10109 -3.05307 0.10475 -0.02391 3.13392 0.02320 -3.13570 -0.01401 3.11773 -0.95601 1.21191 -3.06522 3.09022 -1.02506 0.98100 1.10350 -3.01178 -1.00572 0.78484 -2.42366 3.02135 -0.18714 -1.24438 1.83031 1.10841 -3.08437 -0.99791 -1.05502 1.03538 3.12184 -3.09915 -1.00874 1.07772 -1.20913 1.92967 0.88038 -2.26401 2.93804 -0.20635 0.00217 3.12882 -3.13678 -0.01013 -0.96438 -3.07926 1.19327 1.05071 -1.06417 -3.07482 -3.09404 1.07427 -0.93639 -3.06880 1.08347 -0.92097 -0.99150 -3.12241 1.15633 1.06332 -1.06759 -3.07204 0.00295 3.13760 -3.12338 0.01127 -0.00864 3.13927 2.13781 -0.99747 -2.16833 0.97958 -0.00027 -3.13127 3.11022 -0.02077 -0.00705 3.13954 3.14139 0.00479 -3.13600 0.00415 -0.00094 3.13921 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -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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0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00007 -0.00003 -0.00002 -0.00003 0.00000 -0.00000 0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00010 -0.00005 0.00015 0.00016 0.00019 0.00003 0.00003 -0.00004 -0.00001 0.00009 0.00005 0.00008 0.00011 0.00008 0.00011 0.00004 0.00002 -0.00001 0.00001 -0.00000 -0.00003 -0.00002 -0.00007 0.00001 -0.00004 0.00006 0.00011 0.00004 0.00009 -0.00006 -0.00008 -0.00005 -0.00007 0.00007 0.00002 0.00005 0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00004 -0.00006 -0.00004 -0.00001 -0.00003 -0.00002 -0.00003 -0.00005 -0.00003 -0.00011 -0.00005 -0.00013 -0.00008 -0.00012 -0.00007 -0.00000 -0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00018 0.00022 0.00021 0.00017 0.00021 0.00020 0.00015 0.00019 0.00018 -0.00007 -0.00008 -0.00009 -0.00012 -0.00013 -0.00014 -0.00011 -0.00012 -0.00013 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00000 0.00002 0.00000 0.00002 0.00001 0.00004 0.00003 0.00006 0.00005 0.00004 -0.00000 0.00003 -0.00001 -0.00000 0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 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-0.00003 -0.00002 -0.00007 0.00001 -0.00004 0.00006 0.00011 0.00004 0.00009 -0.00006 -0.00008 -0.00005 -0.00007 0.00007 0.00002 0.00005 0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00004 -0.00006 -0.00004 -0.00001 -0.00003 -0.00002 -0.00003 -0.00005 -0.00003 -0.00011 -0.00005 -0.00013 -0.00008 -0.00012 -0.00007 -0.00000 -0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00018 0.00022 0.00021 0.00017 0.00021 0.00020 0.00015 0.00019 0.00018 -0.00007 -0.00008 -0.00009 -0.00012 -0.00013 -0.00014 -0.00011 -0.00012 -0.00013 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00000 0.00002 0.00000 0.00002 0.00001 0.00004 0.00003 0.00006 0.00005 0.00004 -0.00000 0.00003 -0.00001 -0.00000 0.00001 0.00001 0.00003 2.51615 2.76437 2.59344 2.58390 2.29137 2.31087 2.79121 2.80040 2.56772 2.70666 2.62901 2.59716 2.47593 2.62049 2.90290 2.90196 2.06087 2.88724 2.06483 2.06410 2.80813 2.05600 2.06031 2.06659 2.06569 2.06868 2.57025 2.87342 2.05972 2.05989 2.88906 2.07107 2.06560 2.71302 2.03896 2.84179 2.07259 2.07670 2.57718 2.03265 2.03827 2.56599 2.03928 2.03750 2.03941 2.51962 2.05880 2.05156 2.05122 2.06190 1.87010 2.04570 2.15734 2.04174 2.24736 2.16367 1.86571 1.84574 1.96674 1.96758 1.87482 1.95074 1.87176 1.82186 1.96234 1.92544 1.86366 1.93354 1.92157 1.85285 1.96603 1.87208 1.91968 1.92281 1.90270 1.87849 2.17341 1.95247 2.15521 2.18485 2.06709 2.03116 1.95308 1.92484 1.94069 1.87841 1.88239 1.88170 2.03860 1.91496 2.32962 1.95930 1.80327 1.89270 1.94783 1.94863 1.90582 1.97706 1.85675 1.91284 1.92270 1.92483 1.86528 1.86135 2.19647 2.22525 2.02167 1.91070 1.91445 1.88132 1.89176 1.83450 1.83799 2.12160 2.32320 1.94524 2.12176 2.21606 1.85378 2.22435 2.20504 1.92456 2.02490 2.33372 1.92978 2.12376 2.22959 2.21775 1.99848 2.06694 2.11045 2.14138 2.03135 0.00647 3.08039 -1.36623 2.81596 0.79498 3.13303 -0.00642 0.00841 -3.13717 -1.00696 1.22113 -3.06467 1.83103 -2.22407 -0.22668 -1.24932 2.91522 0.87707 2.17545 0.05680 -1.98134 -2.68625 0.46998 0.15238 -2.97458 -2.30200 0.82599 0.70147 -2.45373 3.03578 -0.07919 0.01381 -3.10115 -3.05301 0.10477 -0.02385 3.13392 0.02317 -3.13568 -0.01402 3.11773 -0.95605 1.21185 -3.06527 3.09020 -1.02508 0.98098 1.10347 -3.01182 -1.00576 0.78473 -2.42371 3.02122 -0.18722 -1.24450 1.83024 1.10841 -3.08438 -0.99791 -1.05500 1.03540 3.12186 -3.09916 -1.00876 1.07771 -1.20915 1.92966 0.88038 -2.26400 2.93806 -0.20632 0.00216 3.12881 -3.13679 -0.01014 -0.96421 -3.07904 1.19348 1.05088 -1.06396 -3.07462 -3.09389 1.07446 -0.93621 -3.06888 1.08339 -0.92106 -0.99163 -3.12255 1.15619 1.06321 -1.06771 -3.07217 0.00293 3.13759 -3.12339 0.01126 -0.00862 3.13927 2.13783 -0.99747 -2.16831 0.97958 -0.00024 -3.13124 3.11028 -0.02072 -0.00702 3.13954 3.14142 0.00478 -3.13601 0.00416 -0.00093 3.13924 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000719 0.000138 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.869191e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3315 1.4628 1.3724 1.3673 1.2125 1.2229 1.477 1.4819 1.3588 1.4323 1.3912 1.3744 1.3102 1.3867 1.5361 1.5357 1.0906 1.5279 1.0927 1.0923 1.486 1.088 1.0903 1.0936 1.0931 1.0947 1.3601 1.5205 1.09 1.09 1.5288 1.096 1.0931 1.4357 1.079 1.5038 1.0968 1.0989 1.3638 1.0756 1.0786 1.3579 1.0791 1.0782 1.0792 1.3333 1.0895 1.0856 1.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.1372 107.1485 117.2095 123.6067 116.9833 128.766 123.968 106.8969 105.7531 112.686 112.7344 107.419 111.7699 107.244 104.3834 112.4342 110.3203 106.7804 110.7836 110.0973 106.1593 112.6458 107.2616 109.99 110.1685 109.0181 107.6284 124.5274 111.8668 123.4853 125.1819 118.4353 116.3776 111.9041 110.2855 111.1934 107.6247 107.8524 107.8128 116.804 109.7189 133.4769 112.2557 103.3211 108.4447 111.6038 111.6484 109.1953 113.277 106.386 109.5966 110.1636 110.2839 106.872 106.6475 125.8488 127.4974 115.8334 109.4753 109.6896 107.7911 108.3906 105.1088 105.3095 121.5585 133.109 111.4542 121.5676 126.9707 106.2137 127.4453 126.3396 110.2692 116.0178 133.7124 110.5683 121.6825 127.7465 127.0681 114.5042 118.4268 120.9197 122.6925 116.3878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 0.3766 176.4959 -78.2877 161.3332 45.5386 179.5074 -0.3693 0.4841 -179.7463 -57.6996 69.9623 -175.5974 104.9036 -127.4345 -12.9942 -71.5831 167.0283 50.253 124.6432 3.2546 -113.5207 -153.9096 26.9317 8.7299 -170.4288 -131.8982 47.3199 40.1885 -140.5934 173.9408 -4.5327 0.7944 -177.6792 -174.9281 6.0018 -1.3697 179.5602 1.3292 -179.6625 -0.8025 178.633 -54.7751 69.4372 -175.6244 177.0563 -58.7314 56.207 63.2256 -172.5621 -57.6237 44.968 -138.8653 173.1108 -10.7225 -71.2976 104.8691 63.5072 -176.7216 -57.1761 -60.4483 59.3229 178.8683 -177.568 -57.7968 61.7486 -69.2783 110.5618 50.4418 -129.718 168.337 -11.8228 0.1241 179.268 -179.7244 -0.5805 -55.2551 -176.4286 68.3694 60.201 -60.9724 -176.1744 -177.2757 61.5509 -53.6511 -175.8295 62.0784 -52.7679 -56.8088 -178.901 66.2527 60.9236 -61.1685 -176.0148 0.1691 179.7712 -178.9562 0.6458 -0.4948 179.867 122.4875 -57.1507 -124.2361 56.1256 -0.0157 -179.4083 178.2026 -1.19 -0.4041 179.8825 179.9882 0.2747 -179.6797 0.238 -0.054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2351.5557749199 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0594821539 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.110730 0.000000 2.252399 4.385190 0.000000 4.704527 4.087668 5.839715 0.000000 2.788054 3.056707 3.557654 2.292692 0.000000 3.764375 4.718412 5.034228 2.283611 2.372140 0.000000 5.434117 6.823981 6.641068 4.099877 4.544297 2.218726 0.000000 2.377864 3.896942 2.425512 3.608370 1.477050 2.873366 4.692528 0.000000 3.718743 4.916225 2.814236 4.365308 2.508305 3.976264 5.602114 1.536141 0.000000 3.479564 2.435349 3.967791 2.760080 1.481911 3.721291 5.924252 2.525752 3.048935 0.000000 1.331500 3.610023 1.212530 4.739921 2.508601 3.897639 5.617975 1.535654 2.543179 3.164796 0.000000 3.644516 3.760912 4.759318 1.222868 1.358779 1.432292 3.581423 2.499929 3.475015 2.422725 3.633493 0.000000 4.921568 5.770766 4.325550 4.057369 2.976823 3.925833 5.307462 2.546647 1.527856 3.538679 3.909006 3.438931 0.000000 3.090951 1.372394 3.675963 3.936261 2.469822 4.633975 6.830566 3.149274 3.838580 1.485997 3.042809 3.516681 4.722798 0.000000 1.462841 3.692437 2.724214 6.059789 4.208194 5.105378 6.583803 3.753704 4.939789 4.681952 2.397889 5.054742 6.262833 3.915037 0.000000 2.477261 5.181773 3.193096 7.047415 5.201544 5.665892 6.720062 4.444108 5.532350 5.921620 3.130363 5.939638 6.842601 5.329999 1.520542 0.000000 3.531683 2.234505 3.497669 5.255143 3.570352 5.803830 7.960267 3.817673 4.227296 2.615233 3.312106 4.764413 5.327008 1.360120 3.975790 5.358128 0.000000 2.968776 5.759898 4.133425 6.872762 5.356926 5.148662 5.757653 4.686153 5.915899 6.358114 3.751730 5.768341 7.004686 6.026233 2.546891 1.528829 6.351742 0.000000 3.243139 4.872755 4.793349 3.495441 3.052752 1.391216 2.260908 3.156628 4.486808 4.439363 3.685388 2.546031 4.789732 4.992452 4.361866 4.675694 6.032545 3.924260 0.000000 5.069891 6.028910 6.190854 2.885321 3.575888 1.374368 1.310199 3.975800 4.800453 4.859854 5.121849 2.477916 4.369088 5.918510 6.379741 6.779880 7.103878 6.073174 2.221676 0.000000 3.804044 2.236036 4.170761 6.075643 4.534027 6.524861 8.619800 4.817661 5.470923 3.718453 4.006579 5.603511 6.637515 2.242745 3.774414 5.212007 1.435672 6.292207 6.533161 7.877872 0.000000 3.546079 1.367347 4.625106 5.453439 4.249372 5.922511 7.961584 4.809828 5.763208 3.593495 4.125225 5.068420 6.807587 2.204471 3.588960 5.096593 2.234637 5.923723 5.876095 7.265203 1.357865 0.000000 4.465677 6.212447 5.871638 4.370624 4.288245 2.190278 1.386708 4.277201 5.433883 5.708080 4.856935 3.593264 5.525597 6.346573 5.450360 5.476789 7.385200 4.425532 1.363788 2.150840 7.883447 7.203952 0.000000 4.405876 7.261266 5.195534 8.162337 6.691687 6.247514 6.430665 5.881426 6.966320 7.767472 5.003982 7.039623 8.003402 7.487049 3.912854 2.569521 7.750404 1.503812 4.960794 6.973863 7.687199 7.380850 5.117715 0.000000 5.198400 8.085967 5.542159 9.266181 7.613758 7.395555 7.627568 6.656252 7.571175 8.602751 5.631485 8.108124 8.704353 8.224035 4.497487 2.990047 8.291703 2.540941 6.168764 8.142843 8.185024 8.052974 6.355978 1.333328 0.000000 2.665926 4.649698 2.969043 3.759830 2.082171 2.362925 3.815885 1.090566 2.131268 3.422026 2.092751 2.568977 2.778447 4.103994 4.007896 4.393668 4.840407 4.299324 2.458076 3.299412 5.728876 5.586736 3.382163 5.352883 6.208763 0.000000 3.980276 4.674798 2.821275 4.747542 2.846520 4.760261 6.562226 2.172420 1.092663 2.833610 2.782567 3.998803 2.170948 3.426271 5.067405 5.830389 3.558389 6.448173 5.294375 5.682106 4.896958 5.393073 6.355335 7.568790 8.094452 3.043654 0.000000 3.972007 5.688042 2.622605 5.322851 3.413905 4.573395 5.921217 2.126411 1.092276 4.057355 2.707369 4.339312 2.162010 4.656007 5.018938 5.334056 4.857369 5.735155 4.852295 5.315720 6.013281 6.397384 5.664909 6.605554 7.066501 2.396162 1.746797 0.000000 4.287913 2.664652 5.032235 2.251209 2.082458 3.844281 5.998898 3.408232 3.934719 1.087989 4.157864 2.428203 4.098543 2.122913 5.476797 6.755307 3.335916 7.070641 4.733019 4.847151 4.271019 3.925546 5.934283 8.499718 9.420729 4.150794 3.774852 4.989887 0.000000 4.126084 3.329915 4.026371 3.396799 2.118821 4.363715 6.483149 2.730401 2.653295 1.090267 3.476539 3.100440 3.041437 2.110158 5.304530 6.465124 2.785230 7.000178 5.168806 5.375050 4.118920 4.309305 6.374153 8.347231 9.087280 3.701388 2.174838 3.681544 1.758086 0.000000 5.129172 5.394573 4.859045 3.315620 2.703989 3.771845 5.336308 2.849737 2.185621 3.018410 4.279708 2.985677 1.093596 4.382581 6.525321 7.292521 5.145450 7.445813 4.855400 4.214901 6.463947 6.532991 5.661446 8.560970 9.354383 3.218449 2.539591 3.082667 3.336588 2.525456 0.000000 5.826495 6.633574 4.894366 5.022213 4.000308 4.995215 6.236158 3.491365 2.165022 4.352635 4.701442 4.501863 1.093120 5.479385 7.095655 7.624295 5.911264 7.868176 5.846615 5.331790 7.282411 7.600377 6.516808 8.794203 9.393209 3.749412 2.508202 2.488122 4.902879 3.648128 1.764872 0.000000 5.093589 6.279003 4.724867 4.088770 3.279351 3.503858 4.493182 2.790334 2.177618 4.184127 4.205731 3.410485 1.094699 5.390053 6.458204 6.868370 6.109455 6.799426 4.332967 3.679980 7.334827 7.369158 4.836431 7.682937 8.442545 2.578917 3.084234 2.527429 4.666136 3.903664 1.768711 1.767880 0.000000 2.015601 3.448660 3.729422 6.056079 4.509302 5.231788 6.689479 4.379290 5.695133 4.909726 3.216776 5.176579 6.917190 4.048846 1.089956 2.172661 4.249178 2.822310 4.443231 6.508669 3.780937 3.251312 5.522179 4.213102 4.923975 4.610491 5.816659 5.907322 5.535727 5.689178 7.043899 7.818944 7.089234 0.000000 2.082573 3.670218 2.533027 6.527096 4.537826 5.838864 7.474432 4.054723 5.006163 4.713706 2.584448 5.573559 6.430780 3.728551 1.090047 2.173283 3.420995 3.496598 5.262685 7.152315 3.115755 3.285243 6.414098 4.733253 5.092500 4.531323 4.908354 5.071997 5.574754 5.199154 6.692310 7.161455 6.788156 1.776929 0.000000 3.385603 5.727416 4.008485 7.984331 6.165852 6.679390 7.703426 5.472776 6.526669 6.760693 4.085961 6.919292 7.881162 5.994596 2.110315 1.095965 5.873253 2.166469 5.652497 7.802421 5.487792 5.398809 6.416053 2.815886 2.913269 5.479914 6.732717 6.312119 7.575422 7.316877 8.316155 8.638225 7.946355 2.464942 2.469462 0.000000 2.797309 5.653516 2.681095 7.322290 5.305744 5.905078 6.940384 4.288189 5.123873 6.033521 2.964643 6.158414 6.482383 5.540208 2.149828 1.093076 5.443324 2.165826 5.023400 6.969955 5.494106 5.610999 5.788322 2.846704 2.963461 4.242148 5.417993 4.737771 6.967150 6.406386 7.067303 7.150904 6.528003 3.067062 2.467990 1.758222 0.000000 4.090305 3.274276 3.422697 5.775218 3.975488 6.299099 8.424734 3.970999 3.986598 3.021368 3.532021 5.254844 5.102905 2.175550 4.550925 5.783266 1.078971 6.856347 6.597112 7.539872 2.260802 3.282323 7.914997 8.174683 8.607176 5.038825 3.118195 4.524418 3.829548 2.787309 5.018591 5.506199 5.992415 5.014418 3.890502 6.315283 5.668005 0.000000 2.653724 5.554428 3.829143 6.066878 4.615944 4.197882 4.755448 3.907995 5.144151 5.775403 3.268180 4.929027 6.102391 5.688719 2.809707 2.158309 6.171541 1.096772 2.989682 5.060761 6.340343 5.961300 3.472069 2.114772 3.224804 3.358603 5.803814 4.991685 6.469428 6.386896 6.554802 6.988609 5.808605 3.195010 3.790996 3.068884 2.503280 6.637305 0.000000 3.209473 5.559680 4.824720 6.771548 5.513176 5.157467 5.752182 5.124599 6.496249 6.462348 4.265770 5.775355 7.520118 6.067752 2.742730 2.162665 6.501867 1.098941 3.883556 6.088611 6.286920 5.703457 4.379633 2.124122 3.242293 4.774728 7.001245 6.470387 7.045628 7.236773 7.825464 8.457847 7.316363 2.572266 3.766401 2.540827 3.070472 7.152349 1.743245 0.000000 2.333914 4.218984 4.161024 3.880635 2.962900 2.158436 3.320835 2.973441 4.455729 4.215749 3.058463 2.859128 5.078982 4.454197 3.331274 3.724532 5.381362 3.102835 1.075632 3.243083 5.724847 5.063915 2.240955 4.329446 5.514052 2.496890 5.128820 4.786681 4.636487 5.015993 5.180133 6.131264 4.805740 3.371441 4.270516 4.667191 4.189894 6.010104 2.310133 3.012931 0.000000 5.856027 6.472671 6.808770 2.789736 3.923472 2.145779 2.140051 4.459019 5.026693 5.026595 5.772843 2.754626 4.284624 6.254818 7.229945 7.719982 7.466739 7.098095 3.248778 1.078607 8.348236 7.777072 3.205918 8.016877 9.159882 3.918993 5.855151 5.628778 4.867771 5.414354 3.967113 5.147179 3.608634 7.375634 7.924183 8.756614 7.859846 7.838822 6.078131 7.131447 4.220298 0.000000 4.540519 3.276708 4.654034 7.152812 5.548452 7.533396 9.591493 5.687776 6.247204 4.744353 4.718481 6.655708 7.489662 3.289776 4.218165 5.530672 2.260454 6.758888 7.459243 8.894479 1.079141 2.178293 8.792352 8.068497 8.418749 6.590498 5.605364 6.677446 5.317199 5.039379 7.383121 8.061405 8.215916 4.243798 3.372797 5.621655 5.770091 2.748609 6.943094 6.782421 6.595355 9.390753 0.000000 4.076490 2.079792 5.428811 5.991947 5.016053 6.393599 8.308801 5.623761 6.702738 4.490178 4.888447 5.663037 7.727989 3.199940 3.887514 5.317783 3.305399 6.047735 6.213488 7.709382 2.242710 1.078201 7.477732 7.469063 8.164527 6.288312 6.408993 7.313498 4.690387 5.294914 7.437776 8.569789 8.212772 3.265018 3.703556 5.470978 5.993568 4.337527 6.211321 5.651047 5.358471 8.275740 2.743888 0.000000 4.919574 6.912543 6.343537 5.413927 5.215749 3.246441 2.158623 5.063476 6.236012 6.630413 5.417680 4.621201 6.431766 7.134374 5.674994 5.447395 8.097912 4.179361 2.196952 3.175139 8.481136 7.783567 1.079207 4.600179 5.849257 4.131754 7.165740 6.334495 6.905293 7.314661 6.656298 7.390513 5.712983 5.711554 6.702316 6.296019 5.799137 8.644488 3.338770 4.093515 2.760413 4.194009 9.327551 7.967047 0.000000 5.041705 7.822435 6.004610 8.294247 7.067149 6.249157 6.069185 6.343040 7.465474 8.252685 5.674326 7.217457 8.348011 8.103185 4.735486 3.532532 8.506497 2.192592 4.905328 6.794034 8.482506 8.059164 4.780141 1.089474 2.085118 5.670983 8.170101 7.136239 8.902431 8.875149 8.881496 9.169194 7.899881 4.916576 5.647206 3.827925 3.851602 8.972650 2.489576 2.493756 4.448948 7.852570 8.937655 8.103613 4.071605 0.000000 6.246867 9.153614 6.526064 10.168412 8.578945 8.203080 8.203132 7.591483 8.451818 9.620561 6.639858 9.011042 9.522471 9.289426 5.581728 4.075682 9.365672 3.516949 6.951940 8.836085 9.267419 9.131728 6.968983 2.108066 1.085638 7.066920 9.021197 7.883458 10.431156 10.089389 10.215989 10.176718 9.188333 5.979696 6.169580 3.944925 3.995440 9.657402 4.110443 4.128684 6.388311 9.854441 9.483588 9.220536 6.344555 2.409944 0.000000 5.056367 7.869851 5.106086 9.426362 7.595491 7.713142 8.208775 6.582659 7.402094 8.442614 5.393491 8.257002 8.655998 7.938431 4.187379 2.692498 7.834307 2.840540 6.576026 8.580183 7.683045 7.702830 6.950123 2.125891 1.085459 6.294685 7.797141 6.866299 9.324466 8.861975 9.320977 9.288835 8.521902 4.724893 4.569706 2.422707 2.481560 8.079558 3.592935 3.612872 5.826966 9.564231 7.806004 7.857835 6.574685 3.073755 1.845078 0.000000 C18H23N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2305723 0.2089214 0.1415568 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.64D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 712 711 711 711 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28952711109 -1165.28952711 1 1.160429098647e+03 -7.418652000903e+03 2.741434798351e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14851 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4954521600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. 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= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.48D-14 1.00D-09 XBig12= 2.20D+02 3.36D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 3.90D+01 9.18D-01. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 3.62D-01 5.26D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 1.71D-03 3.79D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 3.58D-06 1.25D-04. 121 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 7.09D-09 4.89D-06. 35 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.07D-11 3.60D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.64D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 879 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 321.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.323 -17.720 349.266 -0.248 17.546 288.642 346.833 -24.589 371.389 -6.716 28.352 330.447 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT176565.300S Wed Jan 12 12:50:36 2022 -8.14382540e-01 2.40787869e+00 6.86046282e-01 3.25323313e+02 -1.77198510e+01 3.49266430e+02 -2.47848236e-01 1.75456271e+01 2.88642053e+02 -0.0005 0.0002 0.0004 6.4815 9.1244 15.3538 24.1091 29.3396 37.1574 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7517 29.0505 37.1352 48.5440 53.9917 65.2363 69.5501 77.5114 82.0285 86.6139 107.7731 110.8973 125.4718 156.9004 159.3115 186.0337 203.8519 217.9255 228.6564 254.7641 262.9768 265.1638 296.8345 337.6049 350.8028 359.1310 376.1835 410.3349 432.4689 489.2122 519.1251 559.0108 571.1548 580.8068 603.2767 610.2066 640.4817 659.0160 669.5375 718.2345 750.0864 760.0577 770.4453 779.1090 788.3311 791.7309 835.4933 837.0308 842.7122 866.5200 870.6820 879.0780 891.3668 894.2319 901.5682 920.7353 923.0787 933.8665 937.1370 953.4869 975.8138 978.1818 1014.0464 1021.8974 1036.3080 1037.4669 1049.3983 1058.1750 1087.8984 1097.7576 1102.2787 1106.6745 1124.0087 1137.2855 1140.0604 1155.1973 1171.0028 1210.3107 1228.0421 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AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] 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 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF1119/ #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 pefurazoate CONF1119 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 48 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2351.5557749199 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0594821539 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.110730 0.000000 2.252399 4.385190 0.000000 4.704527 4.087668 5.839715 0.000000 2.788054 3.056707 3.557654 2.292692 0.000000 3.764375 4.718412 5.034228 2.283611 2.372140 0.000000 5.434117 6.823981 6.641068 4.099877 4.544297 2.218726 0.000000 2.377864 3.896942 2.425512 3.608370 1.477050 2.873366 4.692528 0.000000 3.718743 4.916225 2.814236 4.365308 2.508305 3.976264 5.602114 1.536141 0.000000 3.479564 2.435349 3.967791 2.760080 1.481911 3.721291 5.924252 2.525752 3.048935 0.000000 1.331500 3.610023 1.212530 4.739921 2.508601 3.897639 5.617975 1.535654 2.543179 3.164796 0.000000 3.644516 3.760912 4.759318 1.222868 1.358779 1.432292 3.581423 2.499929 3.475015 2.422725 3.633493 0.000000 4.921568 5.770766 4.325550 4.057369 2.976823 3.925833 5.307462 2.546647 1.527856 3.538679 3.909006 3.438931 0.000000 3.090951 1.372394 3.675963 3.936261 2.469822 4.633975 6.830566 3.149274 3.838580 1.485997 3.042809 3.516681 4.722798 0.000000 1.462841 3.692437 2.724214 6.059789 4.208194 5.105378 6.583803 3.753704 4.939789 4.681952 2.397889 5.054742 6.262833 3.915037 0.000000 2.477261 5.181773 3.193096 7.047415 5.201544 5.665892 6.720062 4.444108 5.532350 5.921620 3.130363 5.939638 6.842601 5.329999 1.520542 0.000000 3.531683 2.234505 3.497669 5.255143 3.570352 5.803830 7.960267 3.817673 4.227296 2.615233 3.312106 4.764413 5.327008 1.360120 3.975790 5.358128 0.000000 2.968776 5.759898 4.133425 6.872762 5.356926 5.148662 5.757653 4.686153 5.915899 6.358114 3.751730 5.768341 7.004686 6.026233 2.546891 1.528829 6.351742 0.000000 3.243139 4.872755 4.793349 3.495441 3.052752 1.391216 2.260908 3.156628 4.486808 4.439363 3.685388 2.546031 4.789732 4.992452 4.361866 4.675694 6.032545 3.924260 0.000000 5.069891 6.028910 6.190854 2.885321 3.575888 1.374368 1.310199 3.975800 4.800453 4.859854 5.121849 2.477916 4.369088 5.918510 6.379741 6.779880 7.103878 6.073174 2.221676 0.000000 3.804044 2.236036 4.170761 6.075643 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2.665926 4.649698 2.969043 3.759830 2.082171 2.362925 3.815885 1.090566 2.131268 3.422026 2.092751 2.568977 2.778447 4.103994 4.007896 4.393668 4.840407 4.299324 2.458076 3.299412 5.728876 5.586736 3.382163 5.352883 6.208763 0.000000 3.980276 4.674798 2.821275 4.747542 2.846520 4.760261 6.562226 2.172420 1.092663 2.833610 2.782567 3.998803 2.170948 3.426271 5.067405 5.830389 3.558389 6.448173 5.294375 5.682106 4.896958 5.393073 6.355335 7.568790 8.094452 3.043654 0.000000 3.972007 5.688042 2.622605 5.322851 3.413905 4.573395 5.921217 2.126411 1.092276 4.057355 2.707369 4.339312 2.162010 4.656007 5.018938 5.334056 4.857369 5.735155 4.852295 5.315720 6.013281 6.397384 5.664909 6.605554 7.066501 2.396162 1.746797 0.000000 4.287913 2.664652 5.032235 2.251209 2.082458 3.844281 5.998898 3.408232 3.934719 1.087989 4.157864 2.428203 4.098543 2.122913 5.476797 6.755307 3.335916 7.070641 4.733019 4.847151 4.271019 3.925546 5.934283 8.499718 9.420729 4.150794 3.774852 4.989887 0.000000 4.126084 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7.575422 7.316877 8.316155 8.638225 7.946355 2.464942 2.469462 0.000000 2.797309 5.653516 2.681095 7.322290 5.305744 5.905078 6.940384 4.288189 5.123873 6.033521 2.964643 6.158414 6.482383 5.540208 2.149828 1.093076 5.443324 2.165826 5.023400 6.969955 5.494106 5.610999 5.788322 2.846704 2.963461 4.242148 5.417993 4.737771 6.967150 6.406386 7.067303 7.150904 6.528003 3.067062 2.467990 1.758222 0.000000 4.090305 3.274276 3.422697 5.775218 3.975488 6.299099 8.424734 3.970999 3.986598 3.021368 3.532021 5.254844 5.102905 2.175550 4.550925 5.783266 1.078971 6.856347 6.597112 7.539872 2.260802 3.282323 7.914997 8.174683 8.607176 5.038825 3.118195 4.524418 3.829548 2.787309 5.018591 5.506199 5.992415 5.014418 3.890502 6.315283 5.668005 0.000000 2.653724 5.554428 3.829143 6.066878 4.615944 4.197882 4.755448 3.907995 5.144151 5.775403 3.268180 4.929027 6.102391 5.688719 2.809707 2.158309 6.171541 1.096772 2.989682 5.060761 6.340343 5.961300 3.472069 2.114772 3.224804 3.358603 5.803814 4.991685 6.469428 6.386896 6.554802 6.988609 5.808605 3.195010 3.790996 3.068884 2.503280 6.637305 0.000000 3.209473 5.559680 4.824720 6.771548 5.513176 5.157467 5.752182 5.124599 6.496249 6.462348 4.265770 5.775355 7.520118 6.067752 2.742730 2.162665 6.501867 1.098941 3.883556 6.088611 6.286920 5.703457 4.379633 2.124122 3.242293 4.774728 7.001245 6.470387 7.045628 7.236773 7.825464 8.457847 7.316363 2.572266 3.766401 2.540827 3.070472 7.152349 1.743245 0.000000 2.333914 4.218984 4.161024 3.880635 2.962900 2.158436 3.320835 2.973441 4.455729 4.215749 3.058463 2.859128 5.078982 4.454197 3.331274 3.724532 5.381362 3.102835 1.075632 3.243083 5.724847 5.063915 2.240955 4.329446 5.514052 2.496890 5.128820 4.786681 4.636487 5.015993 5.180133 6.131264 4.805740 3.371441 4.270516 4.667191 4.189894 6.010104 2.310133 3.012931 0.000000 5.856027 6.472671 6.808770 2.789736 3.923472 2.145779 2.140051 4.459019 5.026693 5.026595 5.772843 2.754626 4.284624 6.254818 7.229945 7.719982 7.466739 7.098095 3.248778 1.078607 8.348236 7.777072 3.205918 8.016877 9.159882 3.918993 5.855151 5.628778 4.867771 5.414354 3.967113 5.147179 3.608634 7.375634 7.924183 8.756614 7.859846 7.838822 6.078131 7.131447 4.220298 0.000000 4.540519 3.276708 4.654034 7.152812 5.548452 7.533396 9.591493 5.687776 6.247204 4.744353 4.718481 6.655708 7.489662 3.289776 4.218165 5.530672 2.260454 6.758888 7.459243 8.894479 1.079141 2.178293 8.792352 8.068497 8.418749 6.590498 5.605364 6.677446 5.317199 5.039379 7.383121 8.061405 8.215916 4.243798 3.372797 5.621655 5.770091 2.748609 6.943094 6.782421 6.595355 9.390753 0.000000 4.076490 2.079792 5.428811 5.991947 5.016053 6.393599 8.308801 5.623761 6.702738 4.490178 4.888447 5.663037 7.727989 3.199940 3.887514 5.317783 3.305399 6.047735 6.213488 7.709382 2.242710 1.078201 7.477732 7.469063 8.164527 6.288312 6.408993 7.313498 4.690387 5.294914 7.437776 8.569789 8.212772 3.265018 3.703556 5.470978 5.993568 4.337527 6.211321 5.651047 5.358471 8.275740 2.743888 0.000000 4.919574 6.912543 6.343537 5.413927 5.215749 3.246441 2.158623 5.063476 6.236012 6.630413 5.417680 4.621201 6.431766 7.134374 5.674994 5.447395 8.097912 4.179361 2.196952 3.175139 8.481136 7.783567 1.079207 4.600179 5.849257 4.131754 7.165740 6.334495 6.905293 7.314661 6.656298 7.390513 5.712983 5.711554 6.702316 6.296019 5.799137 8.644488 3.338770 4.093515 2.760413 4.194009 9.327551 7.967047 0.000000 5.041705 7.822435 6.004610 8.294247 7.067149 6.249157 6.069185 6.343040 7.465474 8.252685 5.674326 7.217457 8.348011 8.103185 4.735486 3.532532 8.506497 2.192592 4.905328 6.794034 8.482506 8.059164 4.780141 1.089474 2.085118 5.670983 8.170101 7.136239 8.902431 8.875149 8.881496 9.169194 7.899881 4.916576 5.647206 3.827925 3.851602 8.972650 2.489576 2.493756 4.448948 7.852570 8.937655 8.103613 4.071605 0.000000 6.246867 9.153614 6.526064 10.168412 8.578945 8.203080 8.203132 7.591483 8.451818 9.620561 6.639858 9.011042 9.522471 9.289426 5.581728 4.075682 9.365672 3.516949 6.951940 8.836085 9.267419 9.131728 6.968983 2.108066 1.085638 7.066920 9.021197 7.883458 10.431156 10.089389 10.215989 10.176718 9.188333 5.979696 6.169580 3.944925 3.995440 9.657402 4.110443 4.128684 6.388311 9.854441 9.483588 9.220536 6.344555 2.409944 0.000000 5.056367 7.869851 5.106086 9.426362 7.595491 7.713142 8.208775 6.582659 7.402094 8.442614 5.393491 8.257002 8.655998 7.938431 4.187379 2.692498 7.834307 2.840540 6.576026 8.580183 7.683045 7.702830 6.950123 2.125891 1.085459 6.294685 7.797141 6.866299 9.324466 8.861975 9.320977 9.288835 8.521902 4.724893 4.569706 2.422707 2.481560 8.079558 3.592935 3.612872 5.826966 9.564231 7.806004 7.857835 6.574685 3.073755 1.845078 0.000000 C18H23N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2305723 0.2089214 0.1415568 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.64D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 712 711 711 711 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28952711091 -1165.28952711 1 1.160429096254e+03 -7.418651995966e+03 2.741434795808e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 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. PT1510.800S Wed Jan 12 12:51:36 2022 GINC-DEPAZ07 PAULAPLA 12-Jan-2022 0 Wavefunction pefurazoate CONF1119 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2895271 RMSD=4.932e-09 Dipole=-1.8589152,-1.6849858,0.798127 Quadrupole=-2.2582265,4.4775394,-2.2193129,-7.2251501,2.9779553,16.2536583 PG=C01 [X(C18H23N3O4)] 0 -0.2825633902 -1.1936222672 0.0434359091 0 -2.4216669363 -0.0849708145 -1.9242455647 0 -1.1034350077 -1.0806027215 2.1378806993 0 0.0538226537 3.1605441817 -1.7060361524 0 -0.550778239 1.5736059567 -0.16573644 0 1.7148423404 1.8847312486 -0.7959841259 0 3.9159591081 2.1614053577 -0.7601971501 0 -0.2041306626 0.9270336668 1.1162371835 0 -0.7323730864 1.7022536174 2.3326761904 0 -1.9887528161 1.7995396002 -0.4436607869 0 -0.6109432416 -0.5529991203 1.1635521736 0 0.339796607 2.2644084305 -0.9246486911 0 -0.2760593575 3.1603668762 2.33790018 0 -2.7192581318 0.5396551508 -0.7390249388 0 -0.5372579395 -2.6323254965 -0.0284398049 0 0.5119066929 -3.4409134314 0.7182098249 0 -3.6622414467 -0.1747198506 -0.0679232121 0 1.9400907497 -3.1501473439 0.2566217923 0 2.2721079853 0.610152162 -0.8156337917 0 2.7597626108 2.777366912 -0.780757621 0 -3.9702169841 -1.3162787592 -0.8822625038 0 -3.1888909389 -1.214978223 -1.9881850616 0 3.6214638236 0.8067234194 -0.7928989059 0 3.0165325896 -3.9889208881 0.8884295048 0 2.8572371891 -4.9430493074 1.8060496313 0 0.8838028267 0.9114533229 1.1903484376 0 -1.8220331505 1.6368250908 2.380356353 0 -0.3578361269 1.1885861783 3.2208960588 0 -2.050916613 2.4770650911 -1.2926688799 0 -2.459880653 2.2922856618 0.4071756464 0 -0.6707905587 3.7144494576 1.4816685684 0 -0.6220912062 3.662516977 3.245103729 0 0.8158532218 3.2334357724 2.3104348072 0 -0.5157969003 -2.8380096783 -1.0985977918 0 -1.5399694439 -2.8245569776 0.3534242425 0 0.2675316563 -4.4957797643 0.5488647947 0 0.4169317214 -3.2617339665 1.7923095548 0 -4.0764190257 0.0749955427 0.8965858746 0 2.1793743162 -2.0972474294 0.4491131863 0 2.0070947246 -3.2643056675 -0.8343184717 0 1.6585215019 -0.2717888677 -0.8673706656 0 2.5921259881 3.8428228896 -0.7710818347 0 -4.6735303977 -2.1057485482 -0.6663167476 0 -3.0635239487 -1.8224856575 -2.8700775264 0 4.398508237 0.0579318225 -0.8070853062 0 4.0251137197 -3.7653397141 0.542411408 0 3.7106901216 -5.4862649487 2.1999348416 0 1.8848624011 -5.220438427 2.2007180131 Gaussian 16 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] 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 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF1119/ #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 pefurazoate CONF1119 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 48 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2351.5557749199 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0594821539 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.110730 0.000000 2.252399 4.385190 0.000000 4.704527 4.087668 5.839715 0.000000 2.788054 3.056707 3.557654 2.292692 0.000000 3.764375 4.718412 5.034228 2.283611 2.372140 0.000000 5.434117 6.823981 6.641068 4.099877 4.544297 2.218726 0.000000 2.377864 3.896942 2.425512 3.608370 1.477050 2.873366 4.692528 0.000000 3.718743 4.916225 2.814236 4.365308 2.508305 3.976264 5.602114 1.536141 0.000000 3.479564 2.435349 3.967791 2.760080 1.481911 3.721291 5.924252 2.525752 3.048935 0.000000 1.331500 3.610023 1.212530 4.739921 2.508601 3.897639 5.617975 1.535654 2.543179 3.164796 0.000000 3.644516 3.760912 4.759318 1.222868 1.358779 1.432292 3.581423 2.499929 3.475015 2.422725 3.633493 0.000000 4.921568 5.770766 4.325550 4.057369 2.976823 3.925833 5.307462 2.546647 1.527856 3.538679 3.909006 3.438931 0.000000 3.090951 1.372394 3.675963 3.936261 2.469822 4.633975 6.830566 3.149274 3.838580 1.485997 3.042809 3.516681 4.722798 0.000000 1.462841 3.692437 2.724214 6.059789 4.208194 5.105378 6.583803 3.753704 4.939789 4.681952 2.397889 5.054742 6.262833 3.915037 0.000000 2.477261 5.181773 3.193096 7.047415 5.201544 5.665892 6.720062 4.444108 5.532350 5.921620 3.130363 5.939638 6.842601 5.329999 1.520542 0.000000 3.531683 2.234505 3.497669 5.255143 3.570352 5.803830 7.960267 3.817673 4.227296 2.615233 3.312106 4.764413 5.327008 1.360120 3.975790 5.358128 0.000000 2.968776 5.759898 4.133425 6.872762 5.356926 5.148662 5.757653 4.686153 5.915899 6.358114 3.751730 5.768341 7.004686 6.026233 2.546891 1.528829 6.351742 0.000000 3.243139 4.872755 4.793349 3.495441 3.052752 1.391216 2.260908 3.156628 4.486808 4.439363 3.685388 2.546031 4.789732 4.992452 4.361866 4.675694 6.032545 3.924260 0.000000 5.069891 6.028910 6.190854 2.885321 3.575888 1.374368 1.310199 3.975800 4.800453 4.859854 5.121849 2.477916 4.369088 5.918510 6.379741 6.779880 7.103878 6.073174 2.221676 0.000000 3.804044 2.236036 4.170761 6.075643 4.534027 6.524861 8.619800 4.817661 5.470923 3.718453 4.006579 5.603511 6.637515 2.242745 3.774414 5.212007 1.435672 6.292207 6.533161 7.877872 0.000000 3.546079 1.367347 4.625106 5.453439 4.249372 5.922511 7.961584 4.809828 5.763208 3.593495 4.125225 5.068420 6.807587 2.204471 3.588960 5.096593 2.234637 5.923723 5.876095 7.265203 1.357865 0.000000 4.465677 6.212447 5.871638 4.370624 4.288245 2.190278 1.386708 4.277201 5.433883 5.708080 4.856935 3.593264 5.525597 6.346573 5.450360 5.476789 7.385200 4.425532 1.363788 2.150840 7.883447 7.203952 0.000000 4.405876 7.261266 5.195534 8.162337 6.691687 6.247514 6.430665 5.881426 6.966320 7.767472 5.003982 7.039623 8.003402 7.487049 3.912854 2.569521 7.750404 1.503812 4.960794 6.973863 7.687199 7.380850 5.117715 0.000000 5.198400 8.085967 5.542159 9.266181 7.613758 7.395555 7.627568 6.656252 7.571175 8.602751 5.631485 8.108124 8.704353 8.224035 4.497487 2.990047 8.291703 2.540941 6.168764 8.142843 8.185024 8.052974 6.355978 1.333328 0.000000 2.665926 4.649698 2.969043 3.759830 2.082171 2.362925 3.815885 1.090566 2.131268 3.422026 2.092751 2.568977 2.778447 4.103994 4.007896 4.393668 4.840407 4.299324 2.458076 3.299412 5.728876 5.586736 3.382163 5.352883 6.208763 0.000000 3.980276 4.674798 2.821275 4.747542 2.846520 4.760261 6.562226 2.172420 1.092663 2.833610 2.782567 3.998803 2.170948 3.426271 5.067405 5.830389 3.558389 6.448173 5.294375 5.682106 4.896958 5.393073 6.355335 7.568790 8.094452 3.043654 0.000000 3.972007 5.688042 2.622605 5.322851 3.413905 4.573395 5.921217 2.126411 1.092276 4.057355 2.707369 4.339312 2.162010 4.656007 5.018938 5.334056 4.857369 5.735155 4.852295 5.315720 6.013281 6.397384 5.664909 6.605554 7.066501 2.396162 1.746797 0.000000 4.287913 2.664652 5.032235 2.251209 2.082458 3.844281 5.998898 3.408232 3.934719 1.087989 4.157864 2.428203 4.098543 2.122913 5.476797 6.755307 3.335916 7.070641 4.733019 4.847151 4.271019 3.925546 5.934283 8.499718 9.420729 4.150794 3.774852 4.989887 0.000000 4.126084 3.329915 4.026371 3.396799 2.118821 4.363715 6.483149 2.730401 2.653295 1.090267 3.476539 3.100440 3.041437 2.110158 5.304530 6.465124 2.785230 7.000178 5.168806 5.375050 4.118920 4.309305 6.374153 8.347231 9.087280 3.701388 2.174838 3.681544 1.758086 0.000000 5.129172 5.394573 4.859045 3.315620 2.703989 3.771845 5.336308 2.849737 2.185621 3.018410 4.279708 2.985677 1.093596 4.382581 6.525321 7.292521 5.145450 7.445813 4.855400 4.214901 6.463947 6.532991 5.661446 8.560970 9.354383 3.218449 2.539591 3.082667 3.336588 2.525456 0.000000 5.826495 6.633574 4.894366 5.022213 4.000308 4.995215 6.236158 3.491365 2.165022 4.352635 4.701442 4.501863 1.093120 5.479385 7.095655 7.624295 5.911264 7.868176 5.846615 5.331790 7.282411 7.600377 6.516808 8.794203 9.393209 3.749412 2.508202 2.488122 4.902879 3.648128 1.764872 0.000000 5.093589 6.279003 4.724867 4.088770 3.279351 3.503858 4.493182 2.790334 2.177618 4.184127 4.205731 3.410485 1.094699 5.390053 6.458204 6.868370 6.109455 6.799426 4.332967 3.679980 7.334827 7.369158 4.836431 7.682937 8.442545 2.578917 3.084234 2.527429 4.666136 3.903664 1.768711 1.767880 0.000000 2.015601 3.448660 3.729422 6.056079 4.509302 5.231788 6.689479 4.379290 5.695133 4.909726 3.216776 5.176579 6.917190 4.048846 1.089956 2.172661 4.249178 2.822310 4.443231 6.508669 3.780937 3.251312 5.522179 4.213102 4.923975 4.610491 5.816659 5.907322 5.535727 5.689178 7.043899 7.818944 7.089234 0.000000 2.082573 3.670218 2.533027 6.527096 4.537826 5.838864 7.474432 4.054723 5.006163 4.713706 2.584448 5.573559 6.430780 3.728551 1.090047 2.173283 3.420995 3.496598 5.262685 7.152315 3.115755 3.285243 6.414098 4.733253 5.092500 4.531323 4.908354 5.071997 5.574754 5.199154 6.692310 7.161455 6.788156 1.776929 0.000000 3.385603 5.727416 4.008485 7.984331 6.165852 6.679390 7.703426 5.472776 6.526669 6.760693 4.085961 6.919292 7.881162 5.994596 2.110315 1.095965 5.873253 2.166469 5.652497 7.802421 5.487792 5.398809 6.416053 2.815886 2.913269 5.479914 6.732717 6.312119 7.575422 7.316877 8.316155 8.638225 7.946355 2.464942 2.469462 0.000000 2.797309 5.653516 2.681095 7.322290 5.305744 5.905078 6.940384 4.288189 5.123873 6.033521 2.964643 6.158414 6.482383 5.540208 2.149828 1.093076 5.443324 2.165826 5.023400 6.969955 5.494106 5.610999 5.788322 2.846704 2.963461 4.242148 5.417993 4.737771 6.967150 6.406386 7.067303 7.150904 6.528003 3.067062 2.467990 1.758222 0.000000 4.090305 3.274276 3.422697 5.775218 3.975488 6.299099 8.424734 3.970999 3.986598 3.021368 3.532021 5.254844 5.102905 2.175550 4.550925 5.783266 1.078971 6.856347 6.597112 7.539872 2.260802 3.282323 7.914997 8.174683 8.607176 5.038825 3.118195 4.524418 3.829548 2.787309 5.018591 5.506199 5.992415 5.014418 3.890502 6.315283 5.668005 0.000000 2.653724 5.554428 3.829143 6.066878 4.615944 4.197882 4.755448 3.907995 5.144151 5.775403 3.268180 4.929027 6.102391 5.688719 2.809707 2.158309 6.171541 1.096772 2.989682 5.060761 6.340343 5.961300 3.472069 2.114772 3.224804 3.358603 5.803814 4.991685 6.469428 6.386896 6.554802 6.988609 5.808605 3.195010 3.790996 3.068884 2.503280 6.637305 0.000000 3.209473 5.559680 4.824720 6.771548 5.513176 5.157467 5.752182 5.124599 6.496249 6.462348 4.265770 5.775355 7.520118 6.067752 2.742730 2.162665 6.501867 1.098941 3.883556 6.088611 6.286920 5.703457 4.379633 2.124122 3.242293 4.774728 7.001245 6.470387 7.045628 7.236773 7.825464 8.457847 7.316363 2.572266 3.766401 2.540827 3.070472 7.152349 1.743245 0.000000 2.333914 4.218984 4.161024 3.880635 2.962900 2.158436 3.320835 2.973441 4.455729 4.215749 3.058463 2.859128 5.078982 4.454197 3.331274 3.724532 5.381362 3.102835 1.075632 3.243083 5.724847 5.063915 2.240955 4.329446 5.514052 2.496890 5.128820 4.786681 4.636487 5.015993 5.180133 6.131264 4.805740 3.371441 4.270516 4.667191 4.189894 6.010104 2.310133 3.012931 0.000000 5.856027 6.472671 6.808770 2.789736 3.923472 2.145779 2.140051 4.459019 5.026693 5.026595 5.772843 2.754626 4.284624 6.254818 7.229945 7.719982 7.466739 7.098095 3.248778 1.078607 8.348236 7.777072 3.205918 8.016877 9.159882 3.918993 5.855151 5.628778 4.867771 5.414354 3.967113 5.147179 3.608634 7.375634 7.924183 8.756614 7.859846 7.838822 6.078131 7.131447 4.220298 0.000000 4.540519 3.276708 4.654034 7.152812 5.548452 7.533396 9.591493 5.687776 6.247204 4.744353 4.718481 6.655708 7.489662 3.289776 4.218165 5.530672 2.260454 6.758888 7.459243 8.894479 1.079141 2.178293 8.792352 8.068497 8.418749 6.590498 5.605364 6.677446 5.317199 5.039379 7.383121 8.061405 8.215916 4.243798 3.372797 5.621655 5.770091 2.748609 6.943094 6.782421 6.595355 9.390753 0.000000 4.076490 2.079792 5.428811 5.991947 5.016053 6.393599 8.308801 5.623761 6.702738 4.490178 4.888447 5.663037 7.727989 3.199940 3.887514 5.317783 3.305399 6.047735 6.213488 7.709382 2.242710 1.078201 7.477732 7.469063 8.164527 6.288312 6.408993 7.313498 4.690387 5.294914 7.437776 8.569789 8.212772 3.265018 3.703556 5.470978 5.993568 4.337527 6.211321 5.651047 5.358471 8.275740 2.743888 0.000000 4.919574 6.912543 6.343537 5.413927 5.215749 3.246441 2.158623 5.063476 6.236012 6.630413 5.417680 4.621201 6.431766 7.134374 5.674994 5.447395 8.097912 4.179361 2.196952 3.175139 8.481136 7.783567 1.079207 4.600179 5.849257 4.131754 7.165740 6.334495 6.905293 7.314661 6.656298 7.390513 5.712983 5.711554 6.702316 6.296019 5.799137 8.644488 3.338770 4.093515 2.760413 4.194009 9.327551 7.967047 0.000000 5.041705 7.822435 6.004610 8.294247 7.067149 6.249157 6.069185 6.343040 7.465474 8.252685 5.674326 7.217457 8.348011 8.103185 4.735486 3.532532 8.506497 2.192592 4.905328 6.794034 8.482506 8.059164 4.780141 1.089474 2.085118 5.670983 8.170101 7.136239 8.902431 8.875149 8.881496 9.169194 7.899881 4.916576 5.647206 3.827925 3.851602 8.972650 2.489576 2.493756 4.448948 7.852570 8.937655 8.103613 4.071605 0.000000 6.246867 9.153614 6.526064 10.168412 8.578945 8.203080 8.203132 7.591483 8.451818 9.620561 6.639858 9.011042 9.522471 9.289426 5.581728 4.075682 9.365672 3.516949 6.951940 8.836085 9.267419 9.131728 6.968983 2.108066 1.085638 7.066920 9.021197 7.883458 10.431156 10.089389 10.215989 10.176718 9.188333 5.979696 6.169580 3.944925 3.995440 9.657402 4.110443 4.128684 6.388311 9.854441 9.483588 9.220536 6.344555 2.409944 0.000000 5.056367 7.869851 5.106086 9.426362 7.595491 7.713142 8.208775 6.582659 7.402094 8.442614 5.393491 8.257002 8.655998 7.938431 4.187379 2.692498 7.834307 2.840540 6.576026 8.580183 7.683045 7.702830 6.950123 2.125891 1.085459 6.294685 7.797141 6.866299 9.324466 8.861975 9.320977 9.288835 8.521902 4.724893 4.569706 2.422707 2.481560 8.079558 3.592935 3.612872 5.826966 9.564231 7.806004 7.857835 6.574685 3.073755 1.845078 0.000000 C18H23N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2305723 0.2089214 0.1415568 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.64D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 712 711 711 711 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28952711090 -1165.28952711 1 1.160429096254e+03 -7.418651995966e+03 2.741434795808e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9514 250.40 0.0679 0.000 92 93 0.69813 -1165.10756808 2 Singlet-A 5.1410 241.17 0.1205 0.000 91 93 0.57244 92 94 0.37212 3 Singlet-A 5.1679 239.91 0.0207 0.000 91 93 -0.37150 92 94 0.57637 92 95 0.12045 4 Singlet-A 5.4908 225.80 0.0016 0.000 85 94 -0.17891 89 93 0.28080 89 94 0.44234 89 95 0.12630 91 94 -0.36274 5 Singlet-A 5.5392 223.83 0.0125 0.000 85 94 -0.11491 89 93 0.13653 89 94 0.29085 91 94 0.58796 6 Singlet-A 5.7271 216.49 0.1138 0.000 83 93 0.11188 84 93 0.12964 88 93 0.12659 89 93 0.51405 89 94 -0.24407 92 95 0.24542 7 Singlet-A 5.7902 214.13 0.0403 0.000 84 93 -0.12765 87 93 0.29157 88 93 -0.30141 90 93 0.29224 92 95 0.32861 92 96 -0.11398 92 97 -0.15222 92 99 -0.12364 8 Singlet-A 5.8029 213.66 0.0088 0.000 90 93 0.62383 92 95 -0.20790 92 96 0.11579 92 97 0.13148 92 99 0.10523 9 Singlet-A 5.8311 212.63 0.0469 0.000 87 93 0.25927 88 93 -0.27339 89 93 0.26223 90 93 -0.13406 92 95 -0.15308 92 96 0.28991 92 97 0.26075 92 99 0.20155 10 Singlet-A 5.9534 208.26 0.0998 0.000 86 93 0.16553 88 93 0.11845 89 93 -0.14697 92 94 -0.14364 92 95 0.43873 92 96 0.32755 92 97 0.27843 PT67196S Wed Jan 12 13:31:52 2022 GINC-DEPAZ07 PAULAPLA 12-Jan-2022 0 Electronic spectrum pefurazoate CONF1119 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2895271 RMSD=4.784e-09 PG=C01[X(C18H23N3O4)] 0 -0.2825633902 -1.1936222672 0.0434359091 0 -2.4216669363 -0.0849708145 -1.9242455647 0 -1.1034350077 -1.0806027215 2.1378806993 0 0.0538226537 3.1605441817 -1.7060361524 0 -0.550778239 1.5736059567 -0.16573644 0 1.7148423404 1.8847312486 -0.7959841259 0 3.9159591081 2.1614053577 -0.7601971501 0 -0.2041306626 0.9270336668 1.1162371835 0 -0.7323730864 1.7022536174 2.3326761904 0 -1.9887528161 1.7995396002 -0.4436607869 0 -0.6109432416 -0.5529991203 1.1635521736 0 0.339796607 2.2644084305 -0.9246486911 0 -0.2760593575 3.1603668762 2.33790018 0 -2.7192581318 0.5396551508 -0.7390249388 0 -0.5372579395 -2.6323254965 -0.0284398049 0 0.5119066929 -3.4409134314 0.7182098249 0 -3.6622414467 -0.1747198506 -0.0679232121 0 1.9400907497 -3.1501473439 0.2566217923 0 2.2721079853 0.610152162 -0.8156337917 0 2.7597626108 2.777366912 -0.780757621 0 -3.9702169841 -1.3162787592 -0.8822625038 0 -3.1888909389 -1.214978223 -1.9881850616 0 3.6214638236 0.8067234194 -0.7928989059 0 3.0165325896 -3.9889208881 0.8884295048 0 2.8572371891 -4.9430493074 1.8060496313 0 0.8838028267 0.9114533229 1.1903484376 0 -1.8220331505 1.6368250908 2.380356353 0 -0.3578361269 1.1885861783 3.2208960588 0 -2.050916613 2.4770650911 -1.2926688799 0 -2.459880653 2.2922856618 0.4071756464 0 -0.6707905587 3.7144494576 1.4816685684 0 -0.6220912062 3.662516977 3.245103729 0 0.8158532218 3.2334357724 2.3104348072 0 -0.5157969003 -2.8380096783 -1.0985977918 0 -1.5399694439 -2.8245569776 0.3534242425 0 0.2675316563 -4.4957797643 0.5488647947 0 0.4169317214 -3.2617339665 1.7923095548 0 -4.0764190257 0.0749955427 0.8965858746 0 2.1793743162 -2.0972474294 0.4491131863 0 2.0070947246 -3.2643056675 -0.8343184717 0 1.6585215019 -0.2717888677 -0.8673706656 0 2.5921259881 3.8428228896 -0.7710818347 0 -4.6735303977 -2.1057485482 -0.6663167476 0 -3.0635239487 -1.8224856575 -2.8700775264 0 4.398508237 0.0579318225 -0.8070853062 0 4.0251137197 -3.7653397141 0.542411408 0 3.7106901216 -5.4862649487 2.1999348416 0 1.8848624011 -5.220438427 2.2007180131 Gaussian 16 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] 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 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF1119/ #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 pefurazoate CONF1119 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 48 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1332 A 1182 A 1182 1703 1332 92 92 2351.5557749199 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0594821539 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.110730 0.000000 2.252399 4.385190 0.000000 4.704527 4.087668 5.839715 0.000000 2.788054 3.056707 3.557654 2.292692 0.000000 3.764375 4.718412 5.034228 2.283611 2.372140 0.000000 5.434117 6.823981 6.641068 4.099877 4.544297 2.218726 0.000000 2.377864 3.896942 2.425512 3.608370 1.477050 2.873366 4.692528 0.000000 3.718743 4.916225 2.814236 4.365308 2.508305 3.976264 5.602114 1.536141 0.000000 3.479564 2.435349 3.967791 2.760080 1.481911 3.721291 5.924252 2.525752 3.048935 0.000000 1.331500 3.610023 1.212530 4.739921 2.508601 3.897639 5.617975 1.535654 2.543179 3.164796 0.000000 3.644516 3.760912 4.759318 1.222868 1.358779 1.432292 3.581423 2.499929 3.475015 2.422725 3.633493 0.000000 4.921568 5.770766 4.325550 4.057369 2.976823 3.925833 5.307462 2.546647 1.527856 3.538679 3.909006 3.438931 0.000000 3.090951 1.372394 3.675963 3.936261 2.469822 4.633975 6.830566 3.149274 3.838580 1.485997 3.042809 3.516681 4.722798 0.000000 1.462841 3.692437 2.724214 6.059789 4.208194 5.105378 6.583803 3.753704 4.939789 4.681952 2.397889 5.054742 6.262833 3.915037 0.000000 2.477261 5.181773 3.193096 7.047415 5.201544 5.665892 6.720062 4.444108 5.532350 5.921620 3.130363 5.939638 6.842601 5.329999 1.520542 0.000000 3.531683 2.234505 3.497669 5.255143 3.570352 5.803830 7.960267 3.817673 4.227296 2.615233 3.312106 4.764413 5.327008 1.360120 3.975790 5.358128 0.000000 2.968776 5.759898 4.133425 6.872762 5.356926 5.148662 5.757653 4.686153 5.915899 6.358114 3.751730 5.768341 7.004686 6.026233 2.546891 1.528829 6.351742 0.000000 3.243139 4.872755 4.793349 3.495441 3.052752 1.391216 2.260908 3.156628 4.486808 4.439363 3.685388 2.546031 4.789732 4.992452 4.361866 4.675694 6.032545 3.924260 0.000000 5.069891 6.028910 6.190854 2.885321 3.575888 1.374368 1.310199 3.975800 4.800453 4.859854 5.121849 2.477916 4.369088 5.918510 6.379741 6.779880 7.103878 6.073174 2.221676 0.000000 3.804044 2.236036 4.170761 6.075643 4.534027 6.524861 8.619800 4.817661 5.470923 3.718453 4.006579 5.603511 6.637515 2.242745 3.774414 5.212007 1.435672 6.292207 6.533161 7.877872 0.000000 3.546079 1.367347 4.625106 5.453439 4.249372 5.922511 7.961584 4.809828 5.763208 3.593495 4.125225 5.068420 6.807587 2.204471 3.588960 5.096593 2.234637 5.923723 5.876095 7.265203 1.357865 0.000000 4.465677 6.212447 5.871638 4.370624 4.288245 2.190278 1.386708 4.277201 5.433883 5.708080 4.856935 3.593264 5.525597 6.346573 5.450360 5.476789 7.385200 4.425532 1.363788 2.150840 7.883447 7.203952 0.000000 4.405876 7.261266 5.195534 8.162337 6.691687 6.247514 6.430665 5.881426 6.966320 7.767472 5.003982 7.039623 8.003402 7.487049 3.912854 2.569521 7.750404 1.503812 4.960794 6.973863 7.687199 7.380850 5.117715 0.000000 5.198400 8.085967 5.542159 9.266181 7.613758 7.395555 7.627568 6.656252 7.571175 8.602751 5.631485 8.108124 8.704353 8.224035 4.497487 2.990047 8.291703 2.540941 6.168764 8.142843 8.185024 8.052974 6.355978 1.333328 0.000000 2.665926 4.649698 2.969043 3.759830 2.082171 2.362925 3.815885 1.090566 2.131268 3.422026 2.092751 2.568977 2.778447 4.103994 4.007896 4.393668 4.840407 4.299324 2.458076 3.299412 5.728876 5.586736 3.382163 5.352883 6.208763 0.000000 3.980276 4.674798 2.821275 4.747542 2.846520 4.760261 6.562226 2.172420 1.092663 2.833610 2.782567 3.998803 2.170948 3.426271 5.067405 5.830389 3.558389 6.448173 5.294375 5.682106 4.896958 5.393073 6.355335 7.568790 8.094452 3.043654 0.000000 3.972007 5.688042 2.622605 5.322851 3.413905 4.573395 5.921217 2.126411 1.092276 4.057355 2.707369 4.339312 2.162010 4.656007 5.018938 5.334056 4.857369 5.735155 4.852295 5.315720 6.013281 6.397384 5.664909 6.605554 7.066501 2.396162 1.746797 0.000000 4.287913 2.664652 5.032235 2.251209 2.082458 3.844281 5.998898 3.408232 3.934719 1.087989 4.157864 2.428203 4.098543 2.122913 5.476797 6.755307 3.335916 7.070641 4.733019 4.847151 4.271019 3.925546 5.934283 8.499718 9.420729 4.150794 3.774852 4.989887 0.000000 4.126084 3.329915 4.026371 3.396799 2.118821 4.363715 6.483149 2.730401 2.653295 1.090267 3.476539 3.100440 3.041437 2.110158 5.304530 6.465124 2.785230 7.000178 5.168806 5.375050 4.118920 4.309305 6.374153 8.347231 9.087280 3.701388 2.174838 3.681544 1.758086 0.000000 5.129172 5.394573 4.859045 3.315620 2.703989 3.771845 5.336308 2.849737 2.185621 3.018410 4.279708 2.985677 1.093596 4.382581 6.525321 7.292521 5.145450 7.445813 4.855400 4.214901 6.463947 6.532991 5.661446 8.560970 9.354383 3.218449 2.539591 3.082667 3.336588 2.525456 0.000000 5.826495 6.633574 4.894366 5.022213 4.000308 4.995215 6.236158 3.491365 2.165022 4.352635 4.701442 4.501863 1.093120 5.479385 7.095655 7.624295 5.911264 7.868176 5.846615 5.331790 7.282411 7.600377 6.516808 8.794203 9.393209 3.749412 2.508202 2.488122 4.902879 3.648128 1.764872 0.000000 5.093589 6.279003 4.724867 4.088770 3.279351 3.503858 4.493182 2.790334 2.177618 4.184127 4.205731 3.410485 1.094699 5.390053 6.458204 6.868370 6.109455 6.799426 4.332967 3.679980 7.334827 7.369158 4.836431 7.682937 8.442545 2.578917 3.084234 2.527429 4.666136 3.903664 1.768711 1.767880 0.000000 2.015601 3.448660 3.729422 6.056079 4.509302 5.231788 6.689479 4.379290 5.695133 4.909726 3.216776 5.176579 6.917190 4.048846 1.089956 2.172661 4.249178 2.822310 4.443231 6.508669 3.780937 3.251312 5.522179 4.213102 4.923975 4.610491 5.816659 5.907322 5.535727 5.689178 7.043899 7.818944 7.089234 0.000000 2.082573 3.670218 2.533027 6.527096 4.537826 5.838864 7.474432 4.054723 5.006163 4.713706 2.584448 5.573559 6.430780 3.728551 1.090047 2.173283 3.420995 3.496598 5.262685 7.152315 3.115755 3.285243 6.414098 4.733253 5.092500 4.531323 4.908354 5.071997 5.574754 5.199154 6.692310 7.161455 6.788156 1.776929 0.000000 3.385603 5.727416 4.008485 7.984331 6.165852 6.679390 7.703426 5.472776 6.526669 6.760693 4.085961 6.919292 7.881162 5.994596 2.110315 1.095965 5.873253 2.166469 5.652497 7.802421 5.487792 5.398809 6.416053 2.815886 2.913269 5.479914 6.732717 6.312119 7.575422 7.316877 8.316155 8.638225 7.946355 2.464942 2.469462 0.000000 2.797309 5.653516 2.681095 7.322290 5.305744 5.905078 6.940384 4.288189 5.123873 6.033521 2.964643 6.158414 6.482383 5.540208 2.149828 1.093076 5.443324 2.165826 5.023400 6.969955 5.494106 5.610999 5.788322 2.846704 2.963461 4.242148 5.417993 4.737771 6.967150 6.406386 7.067303 7.150904 6.528003 3.067062 2.467990 1.758222 0.000000 4.090305 3.274276 3.422697 5.775218 3.975488 6.299099 8.424734 3.970999 3.986598 3.021368 3.532021 5.254844 5.102905 2.175550 4.550925 5.783266 1.078971 6.856347 6.597112 7.539872 2.260802 3.282323 7.914997 8.174683 8.607176 5.038825 3.118195 4.524418 3.829548 2.787309 5.018591 5.506199 5.992415 5.014418 3.890502 6.315283 5.668005 0.000000 2.653724 5.554428 3.829143 6.066878 4.615944 4.197882 4.755448 3.907995 5.144151 5.775403 3.268180 4.929027 6.102391 5.688719 2.809707 2.158309 6.171541 1.096772 2.989682 5.060761 6.340343 5.961300 3.472069 2.114772 3.224804 3.358603 5.803814 4.991685 6.469428 6.386896 6.554802 6.988609 5.808605 3.195010 3.790996 3.068884 2.503280 6.637305 0.000000 3.209473 5.559680 4.824720 6.771548 5.513176 5.157467 5.752182 5.124599 6.496249 6.462348 4.265770 5.775355 7.520118 6.067752 2.742730 2.162665 6.501867 1.098941 3.883556 6.088611 6.286920 5.703457 4.379633 2.124122 3.242293 4.774728 7.001245 6.470387 7.045628 7.236773 7.825464 8.457847 7.316363 2.572266 3.766401 2.540827 3.070472 7.152349 1.743245 0.000000 2.333914 4.218984 4.161024 3.880635 2.962900 2.158436 3.320835 2.973441 4.455729 4.215749 3.058463 2.859128 5.078982 4.454197 3.331274 3.724532 5.381362 3.102835 1.075632 3.243083 5.724847 5.063915 2.240955 4.329446 5.514052 2.496890 5.128820 4.786681 4.636487 5.015993 5.180133 6.131264 4.805740 3.371441 4.270516 4.667191 4.189894 6.010104 2.310133 3.012931 0.000000 5.856027 6.472671 6.808770 2.789736 3.923472 2.145779 2.140051 4.459019 5.026693 5.026595 5.772843 2.754626 4.284624 6.254818 7.229945 7.719982 7.466739 7.098095 3.248778 1.078607 8.348236 7.777072 3.205918 8.016877 9.159882 3.918993 5.855151 5.628778 4.867771 5.414354 3.967113 5.147179 3.608634 7.375634 7.924183 8.756614 7.859846 7.838822 6.078131 7.131447 4.220298 0.000000 4.540519 3.276708 4.654034 7.152812 5.548452 7.533396 9.591493 5.687776 6.247204 4.744353 4.718481 6.655708 7.489662 3.289776 4.218165 5.530672 2.260454 6.758888 7.459243 8.894479 1.079141 2.178293 8.792352 8.068497 8.418749 6.590498 5.605364 6.677446 5.317199 5.039379 7.383121 8.061405 8.215916 4.243798 3.372797 5.621655 5.770091 2.748609 6.943094 6.782421 6.595355 9.390753 0.000000 4.076490 2.079792 5.428811 5.991947 5.016053 6.393599 8.308801 5.623761 6.702738 4.490178 4.888447 5.663037 7.727989 3.199940 3.887514 5.317783 3.305399 6.047735 6.213488 7.709382 2.242710 1.078201 7.477732 7.469063 8.164527 6.288312 6.408993 7.313498 4.690387 5.294914 7.437776 8.569789 8.212772 3.265018 3.703556 5.470978 5.993568 4.337527 6.211321 5.651047 5.358471 8.275740 2.743888 0.000000 4.919574 6.912543 6.343537 5.413927 5.215749 3.246441 2.158623 5.063476 6.236012 6.630413 5.417680 4.621201 6.431766 7.134374 5.674994 5.447395 8.097912 4.179361 2.196952 3.175139 8.481136 7.783567 1.079207 4.600179 5.849257 4.131754 7.165740 6.334495 6.905293 7.314661 6.656298 7.390513 5.712983 5.711554 6.702316 6.296019 5.799137 8.644488 3.338770 4.093515 2.760413 4.194009 9.327551 7.967047 0.000000 5.041705 7.822435 6.004610 8.294247 7.067149 6.249157 6.069185 6.343040 7.465474 8.252685 5.674326 7.217457 8.348011 8.103185 4.735486 3.532532 8.506497 2.192592 4.905328 6.794034 8.482506 8.059164 4.780141 1.089474 2.085118 5.670983 8.170101 7.136239 8.902431 8.875149 8.881496 9.169194 7.899881 4.916576 5.647206 3.827925 3.851602 8.972650 2.489576 2.493756 4.448948 7.852570 8.937655 8.103613 4.071605 0.000000 6.246867 9.153614 6.526064 10.168412 8.578945 8.203080 8.203132 7.591483 8.451818 9.620561 6.639858 9.011042 9.522471 9.289426 5.581728 4.075682 9.365672 3.516949 6.951940 8.836085 9.267419 9.131728 6.968983 2.108066 1.085638 7.066920 9.021197 7.883458 10.431156 10.089389 10.215989 10.176718 9.188333 5.979696 6.169580 3.944925 3.995440 9.657402 4.110443 4.128684 6.388311 9.854441 9.483588 9.220536 6.344555 2.409944 0.000000 5.056367 7.869851 5.106086 9.426362 7.595491 7.713142 8.208775 6.582659 7.402094 8.442614 5.393491 8.257002 8.655998 7.938431 4.187379 2.692498 7.834307 2.840540 6.576026 8.580183 7.683045 7.702830 6.950123 2.125891 1.085459 6.294685 7.797141 6.866299 9.324466 8.861975 9.320977 9.288835 8.521902 4.724893 4.569706 2.422707 2.481560 8.079558 3.592935 3.612872 5.826966 9.564231 7.806004 7.857835 6.574685 3.073755 1.845078 0.000000 C18H23N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2305723 0.2089214 0.1415568 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1182 RedAO= T EigKep= 1.84D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 8.94D-07 NBFU= 1181 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= 1321 1321 1321 1321 1321 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29588437727 -1165.36836107832 -0.072476701043 -1165.36838597183 -0.000024893518 -1165.36867786237 -0.000291890531 -1165.36872103689 -0.000043174529 -1165.36872676132 -0.000005724421 -1165.36872713686 -0.000000375545 -1165.36872717186 -0.000000035001 -1165.36872717454 -0.000000002683 -1165.36872717499 -0.000000000445 -1165.36872717506 -0.000000000072 -1165.36872718 11 1.160080833167e+03 -7.418748057296e+03 2.741799920160e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4950923584 LenY= 4949148028 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. PT56633.600S Wed Jan 12 14:05:40 2022 GINC-DEPAZ07 PAULAPLA 12-Jan-2022 0 Single Point pefurazoate CONF1119 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3687272 RMSD=3.485e-09 Dipole=-1.8162439,-1.6366127,0.747924 Quadrupole=-2.274165,4.3058544,-2.0316894,-7.0559352,2.9668355,16.0473496 PG=C01 [X(C18H23N3O4)] 0 -0.2825633902 -1.1936222672 0.0434359091 0 -2.4216669363 -0.0849708145 -1.9242455647 0 -1.1034350077 -1.0806027215 2.1378806993 0 0.0538226537 3.1605441817 -1.7060361524 0 -0.550778239 1.5736059567 -0.16573644 0 1.7148423404 1.8847312486 -0.7959841259 0 3.9159591081 2.1614053577 -0.7601971501 0 -0.2041306626 0.9270336668 1.1162371835 0 -0.7323730864 1.7022536174 2.3326761904 0 -1.9887528161 1.7995396002 -0.4436607869 0 -0.6109432416 -0.5529991203 1.1635521736 0 0.339796607 2.2644084305 -0.9246486911 0 -0.2760593575 3.1603668762 2.33790018 0 -2.7192581318 0.5396551508 -0.7390249388 0 -0.5372579395 -2.6323254965 -0.0284398049 0 0.5119066929 -3.4409134314 0.7182098249 0 -3.6622414467 -0.1747198506 -0.0679232121 0 1.9400907497 -3.1501473439 0.2566217923 0 2.2721079853 0.610152162 -0.8156337917 0 2.7597626108 2.777366912 -0.780757621 0 -3.9702169841 -1.3162787592 -0.8822625038 0 -3.1888909389 -1.214978223 -1.9881850616 0 3.6214638236 0.8067234194 -0.7928989059 0 3.0165325896 -3.9889208881 0.8884295048 0 2.8572371891 -4.9430493074 1.8060496313 0 0.8838028267 0.9114533229 1.1903484376 0 -1.8220331505 1.6368250908 2.380356353 0 -0.3578361269 1.1885861783 3.2208960588 0 -2.050916613 2.4770650911 -1.2926688799 0 -2.459880653 2.2922856618 0.4071756464 0 -0.6707905587 3.7144494576 1.4816685684 0 -0.6220912062 3.662516977 3.245103729 0 0.8158532218 3.2334357724 2.3104348072 0 -0.5157969003 -2.8380096783 -1.0985977918 0 -1.5399694439 -2.8245569776 0.3534242425 0 0.2675316563 -4.4957797643 0.5488647947 0 0.4169317214 -3.2617339665 1.7923095548 0 -4.0764190257 0.0749955427 0.8965858746 0 2.1793743162 -2.0972474294 0.4491131863 0 2.0070947246 -3.2643056675 -0.8343184717 0 1.6585215019 -0.2717888677 -0.8673706656 0 2.5921259881 3.8428228896 -0.7710818347 0 -4.6735303977 -2.1057485482 -0.6663167476 0 -3.0635239487 -1.8224856575 -2.8700775264 0 4.398508237 0.0579318225 -0.8070853062 0 4.0251137197 -3.7653397141 0.542411408 0 3.7106901216 -5.4862649487 2.1999348416 0 1.8848624011 -5.220438427 2.2007180131