Gaussian 16 GINC-ESTREMERA PAULAPLA Optimization pefurazoate CONF768 gas EM64L-G16RevC.01 21-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 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-3045863/Gau-39098.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3045863/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF768/opt-b3ly #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pefurazoate CONF768 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 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 1.3252 1.4338 1.3449 1.3416 1.1992 1.2047 1.4549 1.4616 1.3658 1.4131 1.3772 1.3726 1.2945 1.3696 1.534 1.5307 1.0944 1.5222 1.0922 1.0894 1.4825 1.0888 1.0933 1.0895 1.0914 1.0904 1.3566 1.5158 1.0898 1.091 1.5308 1.0946 1.0912 1.4258 1.0781 1.4951 1.0941 1.092 1.3572 1.0756 1.079 1.3533 1.0772 1.0772 1.078 1.3265 1.0872 1.0815 1.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 118.3603 107.7453 117.2752 122.9217 115.7525 123.994 128.8513 106.5314 105.8621 112.636 111.2076 107.3857 115.1628 105.6527 103.9461 112.2295 111.0588 107.8825 110.5711 109.1192 105.7149 113.2946 107.6454 111.0437 110.0623 108.4455 106.108 124.6817 111.1882 123.8804 124.5727 119.7623 115.6604 110.4452 111.2631 112.9704 107.2941 107.205 107.401 117.7805 109.8262 132.3737 112.1655 104.442 110.0622 110.8452 110.5479 108.5668 113.8157 107.0363 109.8303 109.6977 109.7822 106.3832 106.2756 126.4015 127.318 112.7395 108.1649 109.9602 109.3419 110.1181 106.2896 105.2952 122.13 132.5745 111.5608 122.0984 126.2864 105.599 127.6357 126.7652 110.5443 116.5978 132.8562 110.7186 121.545 127.7357 125.1215 116.022 118.8459 121.7587 121.607 116.6336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 0.8404 -173.5948 -84.3344 155.5533 39.1879 -179.53 -0.9455 1.0019 -179.4008 -51.3827 79.6091 -167.2879 104.9913 -124.017 -10.9139 -60.5704 177.4997 61.7567 141.3616 19.4316 -96.3114 -146.6967 34.0891 10.0069 -169.2072 32.9321 -147.8133 -136.7645 42.4901 -173.4219 6.774 -1.7765 178.4194 172.5075 -4.9671 1.4061 -176.0684 -0.4083 176.9375 -0.7786 179.4985 -55.6985 68.6421 -175.941 175.3305 -60.3289 55.0881 61.2411 -174.4184 -59.0014 -158.4804 27.0314 -28.8076 156.7042 86.2675 -88.2207 -175.1825 -56.1368 64.7594 60.2069 179.2526 -59.8512 -55.6602 63.3855 -175.7183 -73.5403 108.2622 47.0294 -131.1681 162.6988 -15.4987 0.5344 -178.7068 178.8392 -0.402 -58.5324 -179.9041 65.0019 57.7812 -63.5904 -178.6844 178.218 56.8463 -58.2477 -63.5224 175.4487 59.7757 56.3564 -64.6725 179.6546 172.9171 51.8882 -63.7847 0.0727 -179.803 179.3047 -0.5711 113.3017 -65.4943 -126.3426 54.8613 -9.9086 171.2953 1.6111 -178.6875 -178.6141 1.0872 -0.6594 179.8318 179.2178 -0.2911 -179.3907 0.9196 -0.6258 179.6844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2360.4221040962 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= 1.12D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 17 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00356 0.00369 0.00589 0.00656 0.00789 0.00941 0.01026 0.01311 0.01688 0.01746 0.01779 0.01867 0.02019 0.02060 0.02231 0.02286 0.02335 0.02375 0.02387 0.02453 0.02482 0.02560 0.02609 0.02663 0.02976 0.03058 0.03062 0.03501 0.03788 0.04065 0.04141 0.04384 0.04619 0.04879 0.04968 0.05133 0.05271 0.05476 0.05513 0.05634 0.05892 0.06320 0.07217 0.07460 0.08046 0.08325 0.08548 0.09478 0.10145 0.11627 0.12208 0.12344 0.12920 0.13727 0.14524 0.15190 0.15971 0.15989 0.15998 0.16000 0.16000 0.16003 0.16005 0.16009 0.16025 0.16040 0.16148 0.20255 0.21490 0.21856 0.21966 0.21994 0.22200 0.22603 0.23039 0.23178 0.23450 0.23616 0.24014 0.24541 0.24834 0.25190 0.26058 0.27101 0.27918 0.28469 0.29707 0.29985 0.30661 0.31037 0.32143 0.32976 0.33264 0.34284 0.34325 0.34441 0.34465 0.34556 0.34646 0.34672 0.34772 0.34826 0.34861 0.34890 0.34955 0.34982 0.35076 0.35148 0.35250 0.35597 0.35826 0.36216 0.36234 0.36327 0.36353 0.36388 0.36672 0.37238 0.39599 0.41333 0.42744 0.44206 0.47046 0.47361 0.48422 0.49690 0.51060 0.52493 0.55369 0.56109 0.59604 0.60594 0.64905 0.68728 0.73344 1.02882 1.05880 -2.88680036e-07 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 2.53376 2.75378 2.57805 2.56903 2.27858 2.29410 2.77726 2.79289 2.59559 2.69796 2.62546 2.62043 2.46791 2.61679 2.91216 2.90714 2.06455 2.89233 2.06491 2.06085 2.80881 2.05719 2.06530 2.06437 2.06802 2.06523 2.57523 2.87568 2.05906 2.06106 2.91214 2.07230 2.06336 2.70939 2.03780 2.83933 2.07151 2.06584 2.57751 2.03317 2.03881 2.56877 2.03711 2.03495 2.03827 2.51584 2.05944 2.04910 2.05281 2.04680 1.87401 2.05862 2.14816 2.01817 2.16124 2.25192 1.85882 1.84796 1.96721 1.94365 1.86604 2.00802 1.85723 1.80619 1.95636 1.92277 1.87359 1.93592 1.92203 1.84912 1.97842 1.86049 1.93139 1.92120 1.90190 1.86703 2.17302 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2.90712 2.06455 2.89232 2.06490 2.06086 2.80880 2.05719 2.06528 2.06437 2.06802 2.06522 2.57523 2.87570 2.05907 2.06106 2.91212 2.07231 2.06335 2.70939 2.03781 2.83933 2.07153 2.06584 2.57753 2.03318 2.03881 2.56878 2.03712 2.03495 2.03827 2.51585 2.05944 2.04910 2.05281 2.04679 1.87398 2.05875 2.14819 2.01824 2.16125 2.25188 1.85883 1.84794 1.96729 1.94370 1.86605 2.00796 1.85717 1.80618 1.95635 1.92274 1.87364 1.93593 1.92200 1.84913 1.97843 1.86044 1.93140 1.92124 1.90188 1.86705 2.17301 1.93960 2.16670 2.17429 2.09192 2.01685 1.93108 1.93521 1.95814 1.88032 1.88126 1.87478 2.04033 1.91511 2.32759 1.94108 1.80969 1.89801 1.94883 1.94119 1.92033 1.97727 1.87617 1.90111 1.92081 1.91473 1.87039 1.85923 2.20147 2.22247 1.97497 1.88786 1.90394 1.90886 1.92015 1.86457 1.84096 2.11314 2.32904 1.94443 2.12076 2.21736 1.84902 2.22567 2.20849 1.92734 2.02492 2.33092 1.93207 2.11783 2.23328 2.18357 2.02213 2.07725 2.12598 2.11726 2.03994 0.01298 -3.03738 -1.44567 2.74076 0.69772 -3.13764 -0.01231 0.01353 -3.13018 -0.88568 1.40146 -2.92034 1.88054 -2.11552 -0.15413 -1.04686 3.11997 1.09587 2.44243 0.32608 -1.69803 -2.58978 0.56895 0.18440 -2.94005 0.57162 -2.58625 -2.38731 0.73801 -3.02481 0.10791 -0.03094 3.10177 3.00844 -0.09750 0.02489 -3.08105 -0.00786 3.09565 -0.01277 3.13393 -1.00381 1.16087 -3.11654 3.02497 -1.09355 0.91223 1.03614 -3.08238 -1.07660 -2.74055 0.49188 -0.47455 2.75788 1.54375 -1.50701 -3.11508 -1.02981 1.06645 1.01081 3.09609 -1.09084 -1.03049 1.05479 -3.13214 -1.29053 1.87211 0.79129 -2.32925 2.83369 -0.28685 0.00655 -3.13006 3.12819 -0.00841 -1.01727 3.13990 1.11883 0.99501 -1.13100 3.13111 -3.13561 1.02156 -0.99952 -1.13112 3.03442 1.01243 0.96972 -1.14793 3.11327 3.02355 0.90591 -1.11608 0.00168 -3.14074 3.13821 -0.00422 1.99117 -1.12682 -2.18625 0.97895 -0.14338 3.02183 0.02757 -3.11955 -3.10355 0.03252 -0.00939 3.13483 3.13302 -0.00594 -3.13040 0.01422 -0.01310 3.13152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000014 0.001723 0.000464 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.238965e-07 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 1.3408 1.4572 1.3642 1.3595 1.2058 1.214 1.4697 1.4779 1.3735 1.4277 1.3893 1.3867 1.306 1.3847 1.541 1.5384 1.0925 1.5306 1.0927 1.0906 1.4864 1.0886 1.0929 1.0924 1.0944 1.0929 1.3628 1.5217 1.0896 1.0907 1.541 1.0966 1.0919 1.4337 1.0784 1.5025 1.0962 1.0932 1.364 1.0759 1.0789 1.3593 1.078 1.0768 1.0786 1.3313 1.0898 1.0843 1.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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110.0176 106.8316 105.4804 121.0726 133.4445 111.4071 121.5109 127.0457 105.9415 127.5211 126.5373 110.4272 116.0203 133.5523 110.6981 121.3428 127.9583 125.1086 115.8603 119.0176 121.8096 121.31 116.8803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.7578 -174.0233 -82.8441 157.0214 39.9635 -179.7692 -0.7088 0.7746 -179.3451 -50.7389 80.3034 -167.3182 107.7102 -121.2474 -8.8691 -59.9999 178.7425 62.7697 139.9612 18.7035 -97.2692 -148.368 32.6599 10.538 -168.4341 32.7543 -148.2216 -136.7811 42.243 -173.3154 6.1769 -1.7779 177.7144 172.3781 -5.5776 1.4318 -176.524 -0.4544 177.362 -0.731 179.5608 -57.5095 66.5176 -178.5612 173.3262 -62.6467 52.2745 59.3696 -176.6032 -61.6821 -157.0145 28.1817 -27.1873 158.0089 88.4591 -86.3447 -178.5116 -59.0319 61.075 57.8827 177.3623 -62.5308 -59.0749 60.4048 -179.4883 -73.947 107.2696 45.3346 -133.4489 162.3542 -16.4292 0.3809 -179.3416 179.2284 -0.4941 -58.2953 179.892 64.0948 56.9987 -64.8141 179.3888 -179.667 58.5202 -57.2769 -64.8095 173.8583 58.0073 55.5603 -65.7719 178.3771 173.2374 51.9052 -63.9458 0.0904 -179.9515 179.8086 -0.2334 114.0662 -64.5767 -125.2826 56.0745 -8.2334 173.1237 1.5826 -178.7334 -177.8185 1.8655 -0.5339 179.6145 179.5075 -0.344 -179.3531 0.8206 -0.7496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0605588504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 4.396097 0.000000 2.236735 2.927172 0.000000 5.825906 4.429755 4.798272 0.000000 3.593904 3.087828 2.802469 2.276824 0.000000 4.862131 4.914895 3.874193 2.266741 2.352396 0.000000 5.479070 6.275026 4.453610 4.385639 4.216844 2.205840 0.000000 2.359190 3.773410 2.414114 3.544922 1.454879 2.863841 4.235606 0.000000 2.744840 4.631605 3.686398 4.267899 2.487552 4.010641 5.491864 1.534041 0.000000 4.191578 2.421820 3.455776 2.711303 1.461584 3.670973 5.607662 2.490348 2.961095 0.000000 1.325229 3.409738 1.199223 4.673431 2.463956 3.773994 4.591146 1.530737 2.587145 3.198325 0.000000 4.726861 3.997966 3.743590 1.204667 1.365800 1.413093 3.573036 2.478306 3.453919 2.395058 3.570586 0.000000 4.211791 5.571480 4.928789 3.930203 2.963810 4.002135 5.693833 2.537163 1.522197 3.418326 3.926619 3.418355 0.000000 3.870301 1.344870 3.037945 4.049429 2.459264 4.684443 6.312741 3.027372 3.536586 1.482547 3.012614 3.600098 4.435419 0.000000 1.433807 4.949264 2.702820 7.043131 4.816486 5.961212 6.224157 3.709378 4.161721 5.328846 2.370065 5.929520 5.637499 4.706762 0.000000 2.448151 4.669269 3.268222 7.621768 5.375759 6.902738 7.394827 4.507629 4.832112 5.499690 3.154621 6.620106 6.354102 4.518538 1.515811 0.000000 3.812458 2.210595 3.581758 5.291248 3.535481 5.828720 7.362150 3.664730 3.775246 2.597965 3.390606 4.798032 4.845809 1.356628 4.459664 3.926009 0.000000 2.989642 5.165902 4.296589 8.020603 5.778122 7.583304 8.366745 4.881981 4.732678 5.659313 3.861917 7.110628 6.188890 4.694108 2.552429 1.530783 3.752687 0.000000 5.997285 6.246617 5.190245 2.850895 3.591249 1.377242 2.243430 4.009936 4.917719 4.835476 5.025091 2.463709 4.556564 5.979152 7.109889 8.156741 7.120672 8.810744 0.000000 4.545145 5.009210 3.347321 3.480542 2.988130 1.372593 1.294518 3.129036 4.504466 4.356191 3.499726 2.512822 4.855369 5.019007 5.390635 6.430294 6.085692 7.344075 2.203769 0.000000 4.335687 2.214794 3.789382 6.250349 4.520556 6.646387 7.935648 4.649065 4.997054 3.696240 3.964992 5.730022 6.180024 2.226514 4.556991 3.670871 1.425751 3.708487 7.997860 6.677553 0.000000 4.628415 1.341559 3.392856 5.762122 4.252414 6.116989 7.289960 4.644914 5.364567 3.561135 3.931956 5.277191 6.482383 2.169853 4.841715 4.174326 2.213985 4.636304 7.475291 6.052492 1.353260 0.000000 6.274469 6.928988 5.430029 4.084420 4.488922 2.173680 1.369607 4.659486 5.695866 5.842589 5.386879 3.537082 5.525744 6.810352 7.205551 8.378570 7.916423 9.198348 1.357183 2.126216 8.660624 8.068294 0.000000 3.647997 6.599224 5.383361 9.074695 6.823215 8.459602 9.085302 5.723515 5.359927 6.846960 4.800266 8.113543 6.734027 6.041626 3.085794 2.519555 5.120608 1.495149 9.586383 8.184286 5.188818 6.126406 9.892947 0.000000 3.863605 7.235023 5.908928 9.123418 6.942663 8.495615 9.175307 5.731057 5.075828 7.043255 5.098298 8.177150 6.284303 6.478486 3.658631 3.536247 5.619172 2.505453 9.505302 8.336399 5.982804 6.953622 9.847188 1.326538 0.000000 2.766374 4.655661 2.849594 3.675665 2.065416 2.368862 3.416429 1.094413 2.111152 3.381746 2.085282 2.534815 2.729856 4.051894 4.033558 5.102655 4.747929 5.604232 3.321908 2.512274 5.668250 5.564069 3.799399 6.280737 6.192210 0.000000 2.930385 4.273290 3.880258 4.664492 2.833282 4.783071 6.371564 2.179509 1.092198 2.757717 2.864102 3.985827 2.162940 3.041454 4.221615 4.545810 2.976058 4.197520 5.788435 5.283286 4.272832 4.849723 6.630718 4.940786 4.735569 3.037063 0.000000 2.438430 5.388063 3.968693 5.228288 3.398932 4.620021 5.753749 2.136877 1.089350 3.984680 2.774457 4.322849 2.142430 4.363612 3.762172 4.592564 4.404978 4.442123 5.442915 4.903106 5.506303 5.967492 6.033761 4.789695 4.340790 2.396274 1.738990 0.000000 5.203768 2.639608 4.166419 2.276972 2.070404 3.788234 5.798603 3.387214 3.940430 1.088831 4.112076 2.423008 4.132973 2.119198 6.294129 6.432432 3.327913 6.651096 4.838536 4.594111 4.249368 3.883432 5.918953 7.888552 8.120603 4.125298 3.788790 4.992132 0.000000 4.462368 3.297913 4.234964 3.140389 2.116384 4.259090 6.285795 2.796316 2.663589 1.093290 3.714934 2.970027 2.868077 2.102121 5.693148 5.838529 2.756751 5.723094 5.275148 5.089864 4.078729 4.258783 6.376516 6.797210 6.830422 3.693158 2.275392 3.719715 1.743959 0.000000 4.781736 6.373002 5.808265 4.893619 3.989494 5.070181 6.698880 3.480485 2.159349 4.238057 4.732745 4.481751 1.089523 5.145489 6.155884 6.800391 5.334688 6.408854 5.529779 5.911486 6.705746 7.180671 6.482272 6.786628 6.162620 3.693839 2.505741 2.453940 4.957247 3.492805 0.000000 4.510659 6.161579 5.152824 3.944857 3.256548 3.592145 5.070001 2.771863 2.171018 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1.075910 3.245636 8.488159 8.009016 2.244153 10.262182 10.164412 3.957057 6.064872 5.890302 4.925563 5.348065 5.530959 4.023561 4.233362 8.453796 7.763366 9.771870 8.531554 7.805653 10.119868 8.666115 0.000000 3.899180 4.314558 2.332569 3.915163 2.893179 2.156559 2.137111 2.907958 4.422419 4.147891 2.777146 2.857515 5.112930 4.488826 4.562665 5.457580 5.468440 6.485434 3.250631 1.078893 5.881671 5.223057 3.202875 7.458423 7.801797 2.553360 5.038701 4.776902 4.468338 4.987284 6.168072 4.918040 5.171051 5.322824 4.046419 6.131978 5.034858 6.086555 7.156925 6.129677 4.221375 0.000000 4.870120 3.272398 4.636465 7.337078 5.556135 7.675100 8.876710 5.549348 5.757313 4.742831 4.759675 6.794166 7.016106 3.288169 4.850738 3.641756 2.258403 3.390230 9.046057 7.630113 1.077995 2.180518 9.667721 4.788957 5.715370 6.557365 4.952291 6.101412 5.317460 5.038719 7.409848 7.849267 7.012029 5.651458 5.351961 4.193481 2.931505 2.744354 2.752588 3.302071 9.520799 6.781069 0.000000 5.380596 2.071761 3.935097 6.390280 5.059246 6.655297 7.620774 5.501646 6.355694 4.478479 4.674642 5.933675 7.505987 3.188340 5.380115 4.587951 3.299535 5.185764 8.004501 6.442180 2.241552 1.076847 8.491449 6.666909 7.635319 6.326628 5.887506 6.893429 4.648350 5.274995 8.221602 8.127479 7.301564 6.428423 5.352117 5.038254 3.503436 4.331154 4.894461 5.122469 8.575502 5.544535 2.744425 0.000000 7.237208 8.015482 6.403874 5.024117 5.581018 3.247191 2.152839 5.699963 6.687182 6.939776 6.387977 4.585574 6.426359 7.928018 8.114805 9.308498 9.035436 10.165019 2.198542 3.169403 9.767988 9.158748 1.078607 10.872592 10.840394 4.779472 7.641907 6.974622 6.961174 7.436886 7.355059 5.614499 6.403748 8.529164 7.652264 9.995907 9.076692 9.431940 10.982271 9.652965 2.768243 4.187777 10.736248 9.532323 0.000000 4.464141 7.238307 6.013766 10.028456 7.741847 9.324055 9.782735 6.672156 6.428731 7.768771 5.597714 9.034209 7.837538 6.833914 3.601729 2.907317 5.878342 2.207635 10.502234 8.901518 5.699358 6.594406 10.717459 1.089809 2.089907 7.217920 6.037691 5.830820 8.775565 7.820178 7.926396 8.344844 8.529750 3.209397 4.427588 2.700232 3.860489 5.622991 2.526160 3.090165 11.153136 8.107733 5.257344 7.078301 11.599838 0.000000 4.799172 8.296674 6.890581 10.172802 7.972056 9.458360 10.024275 6.717818 6.010340 8.108549 6.089778 9.198401 7.137681 7.540923 4.497612 4.458322 6.651297 3.504480 10.453873 9.233220 6.968726 7.964833 10.734707 2.114251 1.084335 7.125132 5.736834 5.179268 9.188471 7.888245 6.944787 7.571876 8.004120 3.757960 5.464665 4.659428 5.444264 6.077887 4.142908 3.728234 10.971640 8.667709 6.723461 8.668834 11.534487 2.431756 0.000000 3.573526 6.859961 5.680457 8.462282 6.316532 7.950726 8.804066 5.129476 4.272256 6.385243 4.736696 7.553787 5.392084 5.947783 3.786384 3.840428 5.128973 2.776388 8.962543 7.908469 5.718096 6.716912 9.402164 2.110827 1.086300 5.647937 3.918736 3.543772 7.466348 6.086168 5.211974 5.938331 6.206946 3.351788 4.855121 4.461465 4.626014 4.474454 3.565301 2.456322 9.398551 7.409577 5.678427 7.554657 10.256684 3.068649 1.849585 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3419144 0.1524432 0.1357505 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= 711 711 711 711 711 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 2350.4620088859 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 -0.0603243513 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2322.5040435964 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 -0.0585607332 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2350.7774668573 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 -0.0613429386 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2350.4171950162 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 -0.0608476404 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2336.2158679111 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 -0.0589164259 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2350.0696654266 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 -0.0604618544 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2360.2625936134 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 -0.0618138722 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2351.9693454548 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 -0.0610536631 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2342.1219740188 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 -0.0596435400 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2347.1868981613 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 -0.0602677260 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2347.8939000897 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 -0.0603860756 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2347.2701552401 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 -0.0603783556 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2347.9676571311 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 -0.0604638833 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2347.7986471876 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 -0.0604453428 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2347.7804209688 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 -0.0604361579 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2347.7282024539 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 -0.0604266637 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= 1.16D-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= 711 711 711 711 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.55181055983 -1164.74201265579 -0.190202095957 -1165.14284865533 -0.400835999536 -1165.23059119650 -0.087742541174 -1165.25557478128 -0.024983584776 -1165.25644250980 -0.000867728521 -1165.25660021750 -0.000157707701 -1165.25661329224 -0.000013074738 -1165.25661425793 -0.000000965696 -1165.25661441866 -0.000000160726 -1165.25661443439 -0.000000015734 -1165.25661443635 -0.000000001958 -1165.25661443675 -0.000000000397 -1165.25661443662 0.000000000125 -1165.25661443669 -0.000000000065 -1165.25661443668 0.000000000013 -1165.25661444 16 1.161158977508e+03 -7.437638391359e+03 2.750861254168e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -2.13491324e+00 -3.12483619e-01 1.05914994e+00 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 0.002439695 -0.000810366 0.013058222 0.004814442 0.010435046 -0.012970988 -0.001517983 -0.001813016 -0.012648782 -0.009464089 0.014123211 -0.000777739 -0.000254068 0.000299051 -0.001535624 -0.002435290 -0.000358863 0.002255736 0.011860364 -0.005304658 -0.008359589 0.005625894 -0.001936635 0.002972174 -0.000489379 -0.002568210 0.004255431 -0.008369782 0.001993103 0.001330619 0.000850410 0.007400209 0.000583154 0.001377200 -0.004903856 0.001514434 -0.000074921 0.003430813 0.002581406 0.001586951 0.006799044 0.011235174 0.004977830 -0.010362066 -0.004440668 -0.002236607 -0.000942426 -0.004389145 -0.001665081 -0.002886878 0.008190073 -0.003317836 0.000816195 0.001442494 0.001645360 0.010257127 0.004920500 -0.007483102 -0.014523074 -0.004114605 -0.003046293 -0.006542992 0.003540559 -0.005775177 -0.011157580 -0.009815596 0.009521127 0.008858350 0.000219520 -0.001023664 -0.002136393 -0.000023696 0.001780169 0.000804550 0.003747966 -0.001048721 -0.000830673 -0.001036658 -0.000466787 -0.000501416 -0.001031030 0.000627319 -0.001816831 -0.000974221 0.001181271 0.000088705 -0.001053102 0.000271579 -0.000025399 0.000204501 -0.000280553 -0.000286563 0.002206109 0.001913068 0.000604007 -0.000823407 -0.000835628 0.000788760 -0.001539934 -0.000045582 0.000691087 0.001294955 -0.000454916 0.002471220 -0.000635680 0.000486292 -0.001593676 -0.000404035 0.000321306 0.001828021 -0.000272695 0.000448337 0.000128749 0.000234738 -0.001430208 -0.000876749 -0.000357741 0.000869374 0.001535350 -0.000141412 -0.001531424 -0.000347031 0.000110669 -0.001256186 -0.000298108 0.001213376 -0.000176000 -0.000610029 -0.000074418 0.000418598 0.000571870 -0.000159093 0.000596058 0.000374159 -0.000047241 0.000279039 -0.001649231 -0.000852023 0.001127611 -0.001211145 0.001204636 -0.000340020 0.001995234 0.000162674 0.014523074 0.004463998 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.26016674511 -1165.26017179166 -0.000005046552 -1165.26017177997 0.000000011696 -1165.26017185486 -0.000000074896 -1165.26017186253 -0.000000007672 -1165.26017186369 -0.000000001159 -1165.26017186372 -0.000000000025 -1165.26017186371 0.000000000010 -1165.26017186363 0.000000000080 -1165.26017186 9 1.160503631318e+03 -7.411839358286e+03 2.738407779314e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 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) PT91293.700S Fri Jan 21 11:24:47 2022 -2.18014131e+00 -2.83840014e-01 1.08026046e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2601719 5.249E-9 1.748E-5 -2.1868254,4.2389314,-2.052106,3.3709421,6.5425172,7.5749329 C01 [X(C18H23N3O4)] -0.726196 -1.5803444 1.7250202 -0.000002038 -0.000007120 0.000030210 0.000023909 0.000003460 -0.000039228 0.000003555 0.000009079 0.000023375 0.000018502 -0.000015721 0.000029150 0.000031747 0.000053885 0.000035920 0.000055744 -0.000003449 0.000008987 -0.000002504 -0.000000652 -0.000011391 -0.000015590 -0.000004290 -0.000023571 0.000026410 -0.000025006 0.000010224 -0.000015383 0.000009608 -0.000000853 -0.000014921 0.000010785 -0.000055701 -0.000081435 -0.000014538 -0.000099428 -0.000013045 -0.000005854 -0.000003941 -0.000020798 -0.000010555 0.000021606 0.000010989 0.000022425 0.000010047 0.000001870 -0.000000392 0.000003687 0.000014759 -0.000000745 0.000001598 -0.000000537 -0.000003739 -0.000019726 -0.000012487 0.000000879 0.000029389 0.000001636 0.000008366 0.000021383 -0.000011253 0.000000150 0.000005316 -0.000000306 -0.000001873 0.000013636 -0.000015149 -0.000026142 -0.000007165 0.000004016 0.000001554 -0.000000117 0.000001355 0.000000511 0.000004400 0.000006065 0.000014688 -0.000002721 0.000007620 0.000005425 -0.000001775 -0.000008047 -0.000005758 0.000013411 0.000011873 -0.000000090 0.000006191 -0.000012676 -0.000005454 -0.000008204 0.000006447 -0.000003998 0.000001966 0.000002152 0.000002672 -0.000005765 0.000000703 -0.000000116 0.000001351 0.000008813 0.000002954 0.000002843 -0.000009817 -0.000009895 -0.000000944 -0.000011321 -0.000005937 0.000000538 -0.000002270 0.000002380 -0.000000117 0.000003186 -0.000001974 0.000001084 -0.000004719 -0.000002973 -0.000004074 0.000008035 0.000004811 0.000001454 -0.000000186 0.000005258 0.000005809 0.000003750 -0.000000724 0.000009034 0.000000620 -0.000004954 -0.000000526 0.000003332 0.000003055 -0.000001250 -0.000003980 -0.000002079 -0.000003267 0.000001929 0.000002212 -0.000003476 -0.000000951 -0.000000427 0.000000693 0.000000397 0.000000295 -0.000000060 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-ESTREMERA PAULAPLA Optimization pefurazoate CONF768 gas 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 CONF768 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 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/gas/CONF768/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 1.3408 1.4572 1.3642 1.3595 1.2058 1.214 1.4697 1.4779 1.3735 1.4277 1.3893 1.3867 1.306 1.3847 1.541 1.5384 1.0925 1.5306 1.0927 1.0906 1.4864 1.0886 1.0929 1.0924 1.0944 1.0929 1.3628 1.5217 1.0896 1.0907 1.541 1.0966 1.0919 1.4337 1.0784 1.5025 1.0962 1.0932 1.364 1.0759 1.0789 1.3593 1.078 1.0768 1.0786 1.3313 1.0898 1.0843 1.0863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 117.2733 107.3727 117.9503 123.0805 115.6324 123.8297 129.0254 106.5024 105.8802 112.7129 111.3631 106.916 115.0512 106.4114 103.4872 112.0915 110.1665 107.3486 110.9198 110.1243 105.9469 113.3551 106.598 110.6603 110.0769 108.9708 106.9728 124.5046 111.1339 124.1406 124.5756 119.8558 115.5607 110.6439 110.8811 112.1902 107.7346 107.7876 107.418 116.9042 109.7268 133.3601 111.2164 103.6866 108.747 111.6594 111.2225 110.0281 113.2897 107.4959 108.9233 110.0553 109.7074 107.165 106.5261 126.1351 127.3382 113.1554 108.1668 109.0877 109.3705 110.0176 106.8316 105.4804 121.0726 133.4445 111.4071 121.5109 127.0457 105.9415 127.5211 126.5373 110.4272 116.0203 133.5523 110.6981 121.3428 127.9583 125.1086 115.8603 119.0176 121.8096 121.31 116.8803 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.7578 -174.0233 -82.8441 157.0214 39.9635 -179.7692 -0.7088 0.7746 -179.3451 -50.7389 80.3034 -167.3182 107.7102 -121.2474 -8.8691 -59.9999 178.7425 62.7697 139.9612 18.7035 -97.2692 -148.368 32.6599 10.538 -168.4341 32.7543 -148.2216 -136.7811 42.243 -173.3154 6.1769 -1.7779 177.7144 172.3781 -5.5776 1.4318 -176.524 -0.4544 177.362 -0.731 179.5608 -57.5095 66.5176 -178.5612 173.3262 -62.6467 52.2745 59.3696 -176.6032 -61.6821 -157.0145 28.1817 -27.1873 158.0089 88.4591 -86.3447 -178.5116 -59.0319 61.075 57.8827 177.3623 -62.5308 -59.0749 60.4048 -179.4883 -73.947 107.2696 45.3346 -133.4489 162.3542 -16.4292 0.3809 -179.3416 179.2284 -0.4941 -58.2953 179.892 64.0948 56.9987 -64.8141 179.3888 -179.667 58.5202 -57.2769 -64.8095 173.8583 58.0073 55.5603 -65.7719 178.3771 173.2374 51.9052 -63.9458 0.0904 -179.9515 179.8086 -0.2334 114.0662 -64.5767 -125.2826 56.0745 -8.2334 173.1237 1.5826 -178.7334 -177.8185 1.8655 -0.5339 179.6145 179.5075 -0.344 -179.3531 0.8206 -0.7496 179.4241 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00222 0.00241 0.00268 0.00283 0.00336 0.00408 0.00508 0.00597 0.00672 0.00839 0.01110 0.01192 0.01236 0.01473 0.01675 0.01907 0.01959 0.02096 0.02304 0.02372 0.02823 0.03062 0.03169 0.03505 0.03848 0.03886 0.03937 0.04014 0.04065 0.04256 0.04411 0.04534 0.04564 0.04611 0.04622 0.04735 0.05144 0.05177 0.05366 0.05569 0.05894 0.05973 0.06132 0.06299 0.06932 0.07118 0.07160 0.07765 0.07901 0.08837 0.09178 0.09564 0.09857 0.10014 0.10435 0.10638 0.10697 0.10740 0.11112 0.11332 0.11840 0.12133 0.12225 0.13095 0.13301 0.14157 0.14448 0.16007 0.16202 0.16270 0.16815 0.18758 0.19794 0.19973 0.20604 0.21115 0.21344 0.21507 0.22110 0.22322 0.23424 0.23703 0.24013 0.24303 0.24497 0.24888 0.26743 0.27688 0.27987 0.29680 0.30322 0.30758 0.31437 0.31807 0.32173 0.32493 0.32678 0.32803 0.33034 0.33166 0.33269 0.33427 0.33528 0.33641 0.33765 0.33911 0.34138 0.34175 0.34426 0.34437 0.35046 0.35215 0.35231 0.35665 0.35803 0.36231 0.36789 0.37058 0.37107 0.37155 0.37508 0.37746 0.38100 0.39115 0.39224 0.42795 0.43318 0.44962 0.46113 0.46540 0.46819 0.54287 0.57868 0.62310 0.65429 0.81158 0.82950 0.86572 Angle between quadratic step and forces= 77.53 degrees. 1 2 3 0.00089960 0.00000297 0.00000000 0.00000054 0.00000013 0.00000013 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 2.53376 2.75378 2.57805 2.56903 2.27858 2.29410 2.77726 2.79289 2.59559 2.69796 2.62546 2.62043 2.46791 2.61679 2.91216 2.90714 2.06455 2.89233 2.06491 2.06085 2.80881 2.05719 2.06530 2.06437 2.06802 2.06523 2.57523 2.87568 2.05906 2.06106 2.91214 2.07230 2.06336 2.70939 2.03780 2.83933 2.07151 2.06584 2.57751 2.03317 2.03881 2.56877 2.03711 2.03495 2.03827 2.51584 2.05944 2.04910 2.05281 2.04680 1.87401 2.05862 2.14816 2.01817 2.16124 2.25192 1.85882 1.84796 1.96721 1.94365 1.86604 2.00802 1.85723 1.80619 1.95636 1.92277 1.87359 1.93592 1.92203 1.84912 1.97842 1.86049 1.93139 1.92120 1.90190 1.86703 2.17302 1.93965 2.16666 2.17426 2.09188 2.01691 1.93110 1.93524 1.95809 1.88032 1.88125 1.87480 2.04036 1.91509 2.32757 1.94109 1.80967 1.89799 1.94882 1.94120 1.92035 1.97728 1.87616 1.90107 1.92083 1.91476 1.87038 1.85923 2.20147 2.22247 1.97493 1.88787 1.90394 1.90887 1.92017 1.86456 1.84098 2.11312 2.32905 1.94442 2.12076 2.21737 1.84903 2.22566 2.20849 1.92732 2.02494 2.33093 1.93205 2.11783 2.23329 2.18356 2.02214 2.07725 2.12598 2.11726 2.03995 0.01323 -3.03728 -1.44590 2.74054 0.69749 -3.13757 -0.01237 0.01352 -3.13016 -0.88556 1.40156 -2.92025 1.87990 -2.11617 -0.15479 -1.04720 3.11964 1.09554 2.44278 0.32644 -1.69767 -2.58951 0.57002 0.18392 -2.93973 0.57167 -2.58695 -2.38728 0.73728 -3.02492 0.10781 -0.03103 3.10170 3.00857 -0.09735 0.02499 -3.08092 -0.00793 3.09555 -0.01276 3.13393 -1.00373 1.16095 -3.11648 3.02511 -1.09339 0.91236 1.03620 -3.08231 -1.07656 -2.74042 0.49186 -0.47451 2.75778 1.54390 -1.50700 -3.11562 -1.03030 1.06596 1.01024 3.09556 -1.09137 -1.03105 1.05426 -3.13266 -1.29062 1.87221 0.79124 -2.32912 2.83362 -0.28674 0.00665 -3.13010 3.12813 -0.00862 -1.01744 3.13971 1.11867 0.99482 -1.13122 3.13092 -3.13578 1.02137 -0.99967 -1.13114 3.03440 1.01242 0.96971 -1.14794 3.11327 3.02356 0.90592 -1.11607 0.00158 -3.14075 3.13825 -0.00407 1.99083 -1.12708 -2.18659 0.97868 -0.14370 3.02158 0.02762 -3.11949 -3.10352 0.03256 -0.00932 3.13487 3.13300 -0.00600 -3.13030 0.01432 -0.01308 3.13154 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00000 -0.00005 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00002 -0.00003 0.00002 -0.00001 0.00006 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00005 -0.00000 0.00003 0.00003 -0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00004 0.00005 -0.00008 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00004 0.00002 -0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00005 0.00001 -0.00004 -0.00004 -0.00011 0.00000 -0.00018 0.00022 -0.00006 -0.00009 0.00002 -0.00007 0.00003 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00000 -0.00002 0.00004 0.00001 -0.00001 -0.00008 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00006 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00007 0.00016 0.00046 0.00028 -0.00002 -0.00010 0.00004 -0.00005 0.00002 0.00013 -0.00007 -0.00009 -0.00008 0.00008 -0.00009 -0.00001 0.00014 -0.00004 0.00004 -0.00003 0.00000 -0.00009 -0.00003 0.00020 -0.00012 0.00005 0.00003 -0.00012 0.00008 0.00003 -0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00007 -0.00004 0.00003 0.00004 -0.00007 -0.00004 0.00000 0.00008 0.00011 -0.00014 -0.00000 -0.00000 0.00014 -0.00006 -0.00004 -0.00003 -0.00002 -0.00001 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00006 0.00005 -0.00006 0.00007 -0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00003 -0.00001 0.00005 -0.00005 0.00001 0.00005 -0.00003 -0.00002 0.00002 -0.00003 0.00001 -0.00000 0.00000 -0.00000 0.00017 0.00019 0.00003 -0.00008 -0.00011 -0.00016 0.00014 -0.00005 0.00000 -0.00050 -0.00050 -0.00038 0.00232 0.00233 0.00245 0.00023 0.00004 0.00005 -0.00243 -0.00262 -0.00261 -0.00247 -0.00352 0.00027 -0.00078 0.00106 0.00205 0.00168 0.00268 0.00059 0.00053 0.00007 0.00001 -0.00062 -0.00070 -0.00008 -0.00015 0.00006 0.00014 -0.00001 -0.00001 0.00011 -0.00002 0.00002 -0.00001 -0.00014 -0.00011 -0.00002 -0.00015 -0.00011 0.00022 0.00024 0.00029 0.00031 0.00021 0.00023 0.00106 0.00105 0.00098 0.00117 0.00116 0.00109 0.00121 0.00119 0.00112 0.00044 0.00005 0.00047 0.00008 0.00057 0.00018 -0.00017 -0.00017 0.00019 0.00020 0.00011 0.00006 0.00003 0.00016 0.00011 0.00008 0.00013 0.00007 0.00005 0.00008 0.00005 -0.00001 0.00023 0.00021 0.00015 0.00017 0.00015 0.00009 0.00014 -0.00002 0.00013 -0.00003 0.00076 0.00070 0.00078 0.00073 0.00082 0.00076 -0.00004 -0.00004 0.00003 0.00003 -0.00006 -0.00012 0.00010 0.00004 -0.00010 -0.00008 -0.00004 -0.00003 0.00006 -0.00006 0.00005 0.00001 -0.00004 -0.00004 -0.00011 0.00000 -0.00018 0.00022 -0.00006 -0.00009 0.00002 -0.00007 0.00003 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00000 -0.00002 0.00004 0.00001 -0.00001 -0.00008 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00006 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00007 0.00016 0.00046 0.00027 -0.00002 -0.00010 0.00004 -0.00005 0.00002 0.00013 -0.00007 -0.00009 -0.00008 0.00008 -0.00009 -0.00001 0.00014 -0.00004 0.00004 -0.00003 0.00000 -0.00009 -0.00003 0.00020 -0.00012 0.00005 0.00003 -0.00012 0.00008 0.00003 -0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00007 -0.00004 0.00003 0.00004 -0.00007 -0.00004 0.00000 0.00008 0.00011 -0.00014 -0.00000 -0.00000 0.00014 -0.00006 -0.00004 -0.00003 -0.00002 -0.00001 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00006 0.00005 -0.00006 0.00007 -0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00003 -0.00001 0.00005 -0.00005 0.00001 0.00005 -0.00003 -0.00002 0.00002 -0.00003 0.00001 -0.00000 0.00000 -0.00000 0.00017 0.00019 0.00003 -0.00008 -0.00011 -0.00016 0.00014 -0.00005 0.00000 -0.00050 -0.00050 -0.00038 0.00232 0.00233 0.00245 0.00023 0.00004 0.00005 -0.00243 -0.00262 -0.00261 -0.00247 -0.00352 0.00027 -0.00078 0.00106 0.00205 0.00168 0.00268 0.00059 0.00053 0.00007 0.00001 -0.00062 -0.00070 -0.00008 -0.00015 0.00006 0.00014 -0.00001 -0.00001 0.00011 -0.00002 0.00002 -0.00001 -0.00014 -0.00011 -0.00002 -0.00015 -0.00011 0.00022 0.00024 0.00029 0.00031 0.00021 0.00023 0.00106 0.00105 0.00098 0.00117 0.00116 0.00109 0.00121 0.00119 0.00112 0.00044 0.00005 0.00047 0.00008 0.00057 0.00018 -0.00017 -0.00017 0.00019 0.00020 0.00011 0.00006 0.00003 0.00016 0.00011 0.00008 0.00013 0.00007 0.00005 0.00008 0.00005 -0.00001 0.00023 0.00021 0.00015 0.00017 0.00015 0.00009 0.00014 -0.00002 0.00013 -0.00003 0.00076 0.00070 0.00078 0.00073 0.00082 0.00076 -0.00004 -0.00004 0.00003 0.00003 -0.00006 -0.00012 0.00010 0.00004 -0.00010 -0.00008 -0.00004 -0.00003 2.53382 2.75372 2.57811 2.56904 2.27854 2.29406 2.77715 2.79289 2.59541 2.69818 2.62540 2.62034 2.46792 2.61671 2.91219 2.90711 2.06456 2.89230 2.06490 2.06084 2.80883 2.05717 2.06528 2.06437 2.06804 2.06523 2.57521 2.87572 2.05908 2.06106 2.91206 2.07231 2.06336 2.70940 2.03781 2.83934 2.07153 2.06585 2.57757 2.03319 2.03879 2.56878 2.03712 2.03495 2.03827 2.51585 2.05944 2.04910 2.05281 2.04680 1.87394 2.05878 2.14862 2.01844 2.16121 2.25182 1.85886 1.84791 1.96723 1.94378 1.86596 2.00793 1.85715 1.80627 1.95627 1.92276 1.87373 1.93587 1.92207 1.84909 1.97842 1.86040 1.93135 1.92140 1.90178 1.86708 2.17305 1.93953 2.16675 2.17428 2.09187 2.01691 1.93111 1.93522 1.95807 1.88032 1.88132 1.87476 2.04039 1.91513 2.32751 1.94105 1.80968 1.89808 1.94893 1.94106 1.92035 1.97728 1.87630 1.90101 1.92079 1.91473 1.87036 1.85922 2.20145 2.22249 1.97493 1.88788 1.90393 1.90889 1.92011 1.86461 1.84092 2.11318 2.32904 1.94445 2.12077 2.21734 1.84901 2.22569 2.20848 1.92737 2.02488 2.33094 1.93210 2.11780 2.23327 2.18358 2.02211 2.07726 2.12598 2.11726 2.03994 0.01340 -3.03709 -1.44587 2.74046 0.69738 -3.13772 -0.01223 0.01347 -3.13016 -0.88607 1.40106 -2.92063 1.88222 -2.11384 -0.15235 -1.04697 3.11969 1.09559 2.44035 0.32382 -1.70028 -2.59199 0.56650 0.18419 -2.94051 0.57273 -2.58490 -2.38560 0.73996 -3.02434 0.10833 -0.03096 3.10171 3.00794 -0.09804 0.02491 -3.08108 -0.00787 3.09569 -0.01277 3.13392 -1.00362 1.16093 -3.11646 3.02510 -1.09354 0.91226 1.03618 -3.08246 -1.07666 -2.74020 0.49211 -0.47422 2.75809 1.54411 -1.50677 -3.11455 -1.02925 1.06694 1.01142 3.09672 -1.09028 -1.02984 1.05546 -3.13154 -1.29018 1.87226 0.79170 -2.32904 2.83418 -0.28656 0.00648 -3.13027 3.12832 -0.00843 -1.01733 3.13977 1.11870 0.99497 -1.13111 3.13100 -3.13566 1.02144 -0.99962 -1.13106 3.03445 1.01241 0.96994 -1.14773 3.11342 3.02373 0.90606 -1.11598 0.00172 -3.14077 3.13838 -0.00410 1.99159 -1.12637 -2.18581 0.97941 -0.14288 3.02234 0.02758 -3.11953 -3.10349 0.03259 -0.00938 3.13475 3.13310 -0.00596 -3.13040 0.01424 -0.01312 3.13151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000014 0.006770 0.000899 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.213456e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2347.7282024539 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 -0.0604266637 0.000000 4.445950 0.000000 2.254619 3.008913 0.000000 5.870078 4.418003 4.810164 0.000000 3.623279 3.105156 2.833079 2.291910 0.000000 4.882315 4.917746 3.840970 2.288610 2.370043 0.000000 5.487112 6.292393 4.395503 4.425566 4.253978 2.224939 0.000000 2.377354 3.809192 2.429533 3.580179 1.469661 2.880679 4.257435 0.000000 2.749373 4.663983 3.708374 4.336220 2.506728 4.058231 5.537104 1.541048 0.000000 4.237199 2.430136 3.520594 2.730477 1.477936 3.702448 5.656652 2.525929 2.996573 0.000000 1.340809 3.463609 1.205774 4.696267 2.484703 3.763747 4.569657 1.538391 2.597912 3.246611 0.000000 4.758020 3.995142 3.743833 1.213985 1.373525 1.427701 3.607236 2.500013 3.501625 2.413957 3.579777 0.000000 4.218974 5.624327 4.958455 4.035984 2.998027 4.072796 5.756980 2.547852 1.530556 3.474650 3.942333 3.492892 0.000000 3.914770 1.364247 3.124059 4.063045 2.476947 4.708297 6.351445 3.061294 3.559717 1.486360 3.069589 3.614676 4.478537 0.000000 1.457239 4.997721 2.708490 7.086181 4.854655 5.975857 6.212985 3.742154 4.191886 5.383198 2.389976 5.961382 5.669671 4.758605 0.000000 2.458510 4.647290 3.236007 7.610831 5.365691 6.869764 7.340185 4.509379 4.850257 5.502476 3.144556 6.600661 6.380796 4.513182 1.521746 0.000000 3.851478 2.230093 3.663339 5.323267 3.559259 5.858990 7.397166 3.700860 3.801781 2.616823 3.447158 4.824496 4.893235 1.362754 4.507026 3.929374 0.000000 2.982449 5.095558 4.262793 8.000649 5.744779 7.554780 8.330048 4.868786 4.735184 5.623754 3.841503 7.082155 6.204964 4.632490 2.558301 1.541041 3.685916 0.000000 6.038334 6.256101 5.165646 2.875349 3.619956 1.389334 2.261201 4.045213 4.993129 4.878005 5.031302 2.485392 4.654827 6.015235 7.143955 8.147155 7.168846 8.814804 0.000000 4.539583 5.017804 3.282078 3.515994 3.015241 1.386673 1.305960 3.136704 4.533128 4.394591 3.465292 2.540543 4.906322 5.045869 5.370260 6.362259 6.107183 7.285701 2.224322 0.000000 4.375094 2.232914 3.870028 6.270735 4.545779 6.665279 7.955485 4.685891 5.025798 3.717238 4.019518 5.748799 6.230390 2.241492 4.597308 3.657779 1.433749 3.619012 8.031583 6.686082 0.000000 4.676928 1.359470 3.478318 5.769581 4.282146 6.130317 7.308061 4.687806 5.401127 3.584239 3.990020 5.290240 6.541235 2.194738 4.884088 4.143767 2.230250 4.546687 7.497329 6.062021 1.359336 0.000000 6.309073 6.945616 5.393350 4.116809 4.525784 2.191396 1.384744 4.694613 5.765096 5.892282 5.386452 3.567152 5.611823 6.852729 7.227497 8.357965 7.964918 9.196939 1.363960 2.147723 8.693692 8.092641 0.000000 3.674261 6.555120 5.386357 9.113424 6.838865 8.499652 9.121937 5.759487 5.401630 6.846712 4.821448 8.144695 6.788026 6.003644 3.112977 2.540336 5.059103 1.502508 9.667390 8.193242 5.096746 6.048687 9.971671 0.000000 3.903502 7.220635 5.939952 9.213177 6.993792 8.589598 9.269709 5.798343 5.142617 7.072816 5.144893 8.256028 6.363414 6.463550 3.695775 3.565554 5.571923 2.516119 9.647389 8.398568 5.908734 6.903170 9.988452 1.331328 0.000000 2.793615 4.684034 2.844270 3.697798 2.070717 2.376827 3.437918 1.092514 2.125975 3.407540 2.084278 2.545098 2.734473 4.080572 4.073782 5.112749 4.782157 5.610786 3.349238 2.517491 5.703369 5.602804 3.831484 6.349656 6.300039 0.000000 2.944570 4.278200 3.904134 4.698327 2.821009 4.803749 6.396889 2.174829 1.092702 2.756106 2.877729 4.000649 2.175069 3.032398 4.263398 4.576224 2.983155 4.207703 5.838680 5.289450 4.286316 4.864274 6.678367 4.981129 4.795995 3.041957 0.000000 2.403691 5.398203 3.956896 5.303690 3.415527 4.675488 5.802263 2.136913 1.090556 4.010803 2.754817 4.375209 2.163443 4.366333 3.757278 4.585105 4.402849 4.429110 5.537695 4.928715 5.501964 5.973854 6.120006 4.823375 4.406651 2.424275 1.743018 0.000000 5.237264 2.629466 4.206338 2.273947 2.070886 3.796869 5.825016 3.408979 3.978078 1.088619 4.140693 2.419424 4.201960 2.122562 6.331896 6.416907 3.352080 6.605471 4.855306 4.612653 4.269091 3.895297 5.942590 7.879267 8.146870 4.133193 3.795509 5.021494 0.000000 4.519039 3.315314 4.305617 3.164631 2.125687 4.293056 6.336503 2.833880 2.709998 1.092907 3.772047 2.990009 2.928353 2.111845 5.765643 5.874645 2.792632 5.724574 5.323502 5.128577 4.117053 4.294006 6.430473 6.827607 6.885189 3.720040 2.294743 3.762226 1.753329 0.000000 4.799933 6.396183 5.841333 4.983815 4.008135 5.151683 6.788333 3.496964 2.171391 4.257138 4.755721 4.547015 1.092417 5.152244 6.202513 6.839693 5.345867 6.435344 5.651276 5.978151 6.724264 7.209514 6.599908 6.854084 6.256315 3.724242 2.508850 2.503183 4.991634 3.509178 0.000000 4.501552 6.246665 5.184716 4.120781 3.336631 3.723623 5.173995 2.798709 2.175826 4.159616 4.207563 3.514165 1.094350 5.231995 5.924354 6.846888 5.766666 6.834938 4.050514 4.530308 7.036258 7.225892 4.901662 7.335100 6.870915 2.535681 3.084141 2.516080 4.797423 3.799218 1.766150 0.000000 4.839866 5.308608 5.158176 3.257671 2.708788 3.859669 5.822998 2.833746 2.190997 2.950834 4.306655 3.001635 1.092872 4.184042 6.288516 6.872188 4.782812 6.727297 4.422548 4.910843 6.146735 6.347474 5.562829 7.477853 7.166008 3.134355 2.560864 3.085514 3.464842 2.331680 1.765552 1.762948 0.000000 2.015486 6.028984 3.701665 7.842793 5.619603 6.628225 6.745057 4.350878 4.541867 6.202920 3.207889 6.697232 5.948741 5.671389 1.089609 2.174151 5.327436 2.807981 7.691872 6.027204 5.496424 5.908796 7.713799 2.793830 3.140650 4.549392 4.675790 3.863798 7.198091 6.460247 6.350325 6.132905 6.708806 0.000000 2.081996 5.084624 2.454957 7.081022 4.979506 5.747908 5.657286 3.985334 4.759797 5.669707 2.543051 5.926821 6.171534 5.089750 1.090667 2.169532 5.062265 3.506473 6.886845 4.922251 5.024341 5.026819 6.801277 4.097564 4.732211 4.141487 4.970167 4.411061 6.515156 6.215042 6.831863 6.297635 6.728798 1.786285 0.000000 3.382239 5.451908 3.999617 8.579731 6.365110 7.726799 7.974468 5.513617 5.907085 6.530633 4.079786 7.552634 7.435595 5.483339 2.126420 1.096614 4.884283 2.176330 8.987249 7.083451 4.387982 4.793411 9.082125 2.765804 3.939038 6.031777 5.664016 5.573022 7.403903 6.947733 7.887221 7.852879 7.950426 2.509304 2.462233 0.000000 2.731603 3.694791 2.724030 7.042900 4.891637 6.473198 7.059881 4.311167 4.865319 4.901987 2.932991 6.105035 6.367800 3.774482 2.141405 1.091882 3.300291 2.168373 7.812217 5.996703 2.816714 3.110847 8.082772 3.469260 4.487708 5.012106 4.533962 4.840622 5.715436 5.410046 6.929769 6.880723 6.694855 3.061610 2.474072 1.761113 0.000000 3.936721 3.269807 4.306331 5.729329 3.947695 6.293953 7.902069 3.873623 3.532633 3.026449 3.807824 5.241942 4.557312 2.180162 4.688777 4.150338 1.078359 3.526640 7.534686 6.639743 2.256982 3.277496 8.383306 4.712995 5.027289 4.953860 2.529622 4.050683 3.860487 2.805878 4.802982 5.524513 4.543654 5.335595 5.423217 5.139599 3.777860 0.000000 3.934570 5.126572 4.853736 8.480250 6.297789 8.240552 9.105262 5.616321 5.506309 5.953739 4.597697 7.650631 6.941681 4.778157 3.479390 2.151705 3.662522 1.096195 9.548116 8.004513 3.284932 4.333481 9.983469 2.133481 3.237740 6.449708 4.834095 5.335491 6.855348 6.062448 7.152263 7.659417 7.351038 3.822880 4.303354 2.523471 2.426409 3.549549 0.000000 2.628246 4.632901 4.009901 7.196383 4.974500 6.920718 7.929728 4.129849 3.806973 4.777416 3.379868 6.333188 5.229600 3.921660 2.782424 2.161412 2.971476 1.093197 8.159167 6.831886 3.304162 4.305575 8.668491 2.139420 2.647486 4.957933 3.174502 3.602651 5.795200 4.753723 5.424302 5.939368 5.721588 3.111008 3.782106 3.070789 2.515779 2.629175 1.758043 0.000000 6.716966 6.712131 5.962977 2.743058 3.986921 2.151937 3.321953 4.550529 5.261424 5.060823 5.730542 2.754514 4.624095 6.355567 7.922791 8.874510 7.516892 9.410218 1.075910 3.245636 8.488159 8.009016 2.244153 10.262182 10.164412 3.957057 6.064872 5.890302 4.925563 5.348065 5.530959 4.023561 4.233362 8.453796 7.763366 9.771870 8.531554 7.805653 10.119868 8.666115 0.000000 3.899180 4.314558 2.332569 3.915163 2.893179 2.156559 2.137111 2.907958 4.422419 4.147891 2.777146 2.857515 5.112930 4.488826 4.562665 5.457580 5.468440 6.485434 3.250631 1.078893 5.881671 5.223057 3.202875 7.458423 7.801797 2.553360 5.038701 4.776902 4.468338 4.987284 6.168072 4.918040 5.171051 5.322824 4.046419 6.131978 5.034858 6.086555 7.156925 6.129677 4.221375 0.000000 4.870120 3.272398 4.636465 7.337078 5.556135 7.675100 8.876710 5.549348 5.757313 4.742831 4.759675 6.794166 7.016106 3.288169 4.850738 3.641756 2.258403 3.390230 9.046057 7.630113 1.077995 2.180518 9.667721 4.788957 5.715370 6.557365 4.952291 6.101412 5.317460 5.038719 7.409848 7.849267 7.012029 5.651458 5.351961 4.193481 2.931505 2.744354 2.752588 3.302071 9.520799 6.781069 0.000000 5.380596 2.071761 3.935097 6.390280 5.059246 6.655297 7.620774 5.501646 6.355694 4.478479 4.674642 5.933675 7.505987 3.188340 5.380115 4.587951 3.299535 5.185764 8.004501 6.442180 2.241552 1.076847 8.491449 6.666909 7.635319 6.326628 5.887506 6.893429 4.648350 5.274995 8.221602 8.127479 7.301564 6.428423 5.352117 5.038254 3.503436 4.331154 4.894461 5.122469 8.575502 5.544535 2.744425 0.000000 7.237208 8.015482 6.403874 5.024117 5.581018 3.247191 2.152839 5.699963 6.687182 6.939776 6.387977 4.585574 6.426359 7.928018 8.114805 9.308498 9.035436 10.165019 2.198542 3.169403 9.767988 9.158748 1.078607 10.872592 10.840394 4.779472 7.641907 6.974622 6.961174 7.436886 7.355059 5.614499 6.403748 8.529164 7.652264 9.995907 9.076692 9.431940 10.982271 9.652965 2.768243 4.187777 10.736248 9.532323 0.000000 4.464141 7.238307 6.013766 10.028456 7.741847 9.324055 9.782735 6.672156 6.428731 7.768771 5.597714 9.034209 7.837538 6.833914 3.601729 2.907317 5.878342 2.207635 10.502234 8.901518 5.699358 6.594406 10.717459 1.089809 2.089907 7.217920 6.037691 5.830820 8.775565 7.820178 7.926396 8.344844 8.529750 3.209397 4.427588 2.700232 3.860489 5.622991 2.526160 3.090165 11.153136 8.107733 5.257344 7.078301 11.599838 0.000000 4.799172 8.296674 6.890581 10.172802 7.972056 9.458360 10.024275 6.717818 6.010340 8.108549 6.089778 9.198401 7.137681 7.540923 4.497612 4.458322 6.651297 3.504480 10.453873 9.233220 6.968726 7.964833 10.734707 2.114251 1.084335 7.125132 5.736834 5.179268 9.188471 7.888245 6.944787 7.571876 8.004120 3.757960 5.464665 4.659428 5.444264 6.077887 4.142908 3.728234 10.971640 8.667709 6.723461 8.668834 11.534487 2.431756 0.000000 3.573526 6.859961 5.680457 8.462282 6.316532 7.950726 8.804066 5.129476 4.272256 6.385243 4.736696 7.553787 5.392084 5.947783 3.786384 3.840428 5.128973 2.776388 8.962543 7.908469 5.718096 6.716912 9.402164 2.110827 1.086300 5.647937 3.918736 3.543772 7.466348 6.086168 5.211974 5.938331 6.206946 3.351788 4.855121 4.461465 4.626014 4.474454 3.565301 2.456322 9.398551 7.409577 5.678427 7.554657 10.256684 3.068649 1.849585 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3419144 0.1524432 0.1357505 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= 1.16D-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= 711 711 711 711 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26017186354 -1165.26017186375 -0.000000000212 -1165.26017186 2 1.160503630867e+03 -7.411839360058e+03 2.738407781537e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14879 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.27% of shell-pairs survive, threshold= 0.20 IRatSp=78. 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= 2.21D+02 3.82D+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= 6.50D+01 1.22D+00. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 6.91D-01 8.09D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 3.11D-03 4.40D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 7.73D-06 2.53D-04. 124 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 1.16D-08 6.88D-06. 37 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.49D-11 2.81D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 2.10D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 884 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.896 -9.765 215.046 3.706 -3.577 220.552 373.839 -5.730 321.324 8.483 -6.314 360.163 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT63449.400S Fri Jan 21 13:37:13 2022 -2.18014083e+00 -2.83839167e-01 1.08026051e+00 2.78896035e+02 -9.76510521e+00 2.15046360e+02 3.70568907e+00 -3.57685207e+00 2.20552434e+02 -0.0007 -0.0005 -0.0004 1.3838 2.3360 3.7144 24.9452 31.6283 36.2870 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 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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 21-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 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/gas/CONF768/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pefurazoate CONF768 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 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 2347.7282024539 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 -0.0604266637 0.000000 4.445950 0.000000 2.254619 3.008913 0.000000 5.870078 4.418003 4.810164 0.000000 3.623279 3.105156 2.833079 2.291910 0.000000 4.882315 4.917746 3.840970 2.288610 2.370043 0.000000 5.487112 6.292393 4.395503 4.425566 4.253978 2.224939 0.000000 2.377354 3.809192 2.429533 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4.755721 4.547015 1.092417 5.152244 6.202513 6.839693 5.345867 6.435344 5.651276 5.978151 6.724264 7.209514 6.599908 6.854084 6.256315 3.724242 2.508850 2.503183 4.991634 3.509178 0.000000 4.501552 6.246665 5.184716 4.120781 3.336631 3.723623 5.173995 2.798709 2.175826 4.159616 4.207563 3.514165 1.094350 5.231995 5.924354 6.846888 5.766666 6.834938 4.050514 4.530308 7.036258 7.225892 4.901662 7.335100 6.870915 2.535681 3.084141 2.516080 4.797423 3.799218 1.766150 0.000000 4.839866 5.308608 5.158176 3.257671 2.708788 3.859669 5.822998 2.833746 2.190997 2.950834 4.306655 3.001635 1.092872 4.184042 6.288516 6.872188 4.782812 6.727297 4.422548 4.910843 6.146735 6.347474 5.562829 7.477853 7.166008 3.134355 2.560864 3.085514 3.464842 2.331680 1.765552 1.762948 0.000000 2.015486 6.028984 3.701665 7.842793 5.619603 6.628225 6.745057 4.350878 4.541867 6.202920 3.207889 6.697232 5.948741 5.671389 1.089609 2.174151 5.327436 2.807981 7.691872 6.027204 5.496424 5.908796 7.713799 2.793830 3.140650 4.549392 4.675790 3.863798 7.198091 6.460247 6.350325 6.132905 6.708806 0.000000 2.081996 5.084624 2.454957 7.081022 4.979506 5.747908 5.657286 3.985334 4.759797 5.669707 2.543051 5.926821 6.171534 5.089750 1.090667 2.169532 5.062265 3.506473 6.886845 4.922251 5.024341 5.026819 6.801277 4.097564 4.732211 4.141487 4.970167 4.411061 6.515156 6.215042 6.831863 6.297635 6.728798 1.786285 0.000000 3.382239 5.451908 3.999617 8.579731 6.365110 7.726799 7.974468 5.513617 5.907085 6.530633 4.079786 7.552634 7.435595 5.483339 2.126420 1.096614 4.884283 2.176330 8.987249 7.083451 4.387982 4.793411 9.082125 2.765804 3.939038 6.031777 5.664016 5.573022 7.403903 6.947733 7.887221 7.852879 7.950426 2.509304 2.462233 0.000000 2.731603 3.694791 2.724030 7.042900 4.891637 6.473198 7.059881 4.311167 4.865319 4.901987 2.932991 6.105035 6.367800 3.774482 2.141405 1.091882 3.300291 2.168373 7.812217 5.996703 2.816714 3.110847 8.082772 3.469260 4.487708 5.012106 4.533962 4.840622 5.715436 5.410046 6.929769 6.880723 6.694855 3.061610 2.474072 1.761113 0.000000 3.936721 3.269807 4.306331 5.729329 3.947695 6.293953 7.902069 3.873623 3.532633 3.026449 3.807824 5.241942 4.557312 2.180162 4.688777 4.150338 1.078359 3.526640 7.534686 6.639743 2.256982 3.277496 8.383306 4.712995 5.027289 4.953860 2.529622 4.050683 3.860487 2.805878 4.802982 5.524513 4.543654 5.335595 5.423217 5.139599 3.777860 0.000000 3.934570 5.126572 4.853736 8.480250 6.297789 8.240552 9.105262 5.616321 5.506309 5.953739 4.597697 7.650631 6.941681 4.778157 3.479390 2.151705 3.662522 1.096195 9.548116 8.004513 3.284932 4.333481 9.983469 2.133481 3.237740 6.449708 4.834095 5.335491 6.855348 6.062448 7.152263 7.659417 7.351038 3.822880 4.303354 2.523471 2.426409 3.549549 0.000000 2.628246 4.632901 4.009901 7.196383 4.974500 6.920718 7.929728 4.129849 3.806973 4.777416 3.379868 6.333188 5.229600 3.921660 2.782424 2.161412 2.971476 1.093197 8.159167 6.831886 3.304162 4.305575 8.668491 2.139420 2.647486 4.957933 3.174502 3.602651 5.795200 4.753723 5.424302 5.939368 5.721588 3.111008 3.782106 3.070789 2.515779 2.629175 1.758043 0.000000 6.716966 6.712131 5.962977 2.743058 3.986921 2.151937 3.321953 4.550529 5.261424 5.060823 5.730542 2.754514 4.624095 6.355567 7.922791 8.874510 7.516892 9.410218 1.075910 3.245636 8.488159 8.009016 2.244153 10.262182 10.164412 3.957057 6.064872 5.890302 4.925563 5.348065 5.530959 4.023561 4.233362 8.453796 7.763366 9.771870 8.531554 7.805653 10.119868 8.666115 0.000000 3.899180 4.314558 2.332569 3.915163 2.893179 2.156559 2.137111 2.907958 4.422419 4.147891 2.777146 2.857515 5.112930 4.488826 4.562665 5.457580 5.468440 6.485434 3.250631 1.078893 5.881671 5.223057 3.202875 7.458423 7.801797 2.553360 5.038701 4.776902 4.468338 4.987284 6.168072 4.918040 5.171051 5.322824 4.046419 6.131978 5.034858 6.086555 7.156925 6.129677 4.221375 0.000000 4.870120 3.272398 4.636465 7.337078 5.556135 7.675100 8.876710 5.549348 5.757313 4.742831 4.759675 6.794166 7.016106 3.288169 4.850738 3.641756 2.258403 3.390230 9.046057 7.630113 1.077995 2.180518 9.667721 4.788957 5.715370 6.557365 4.952291 6.101412 5.317460 5.038719 7.409848 7.849267 7.012029 5.651458 5.351961 4.193481 2.931505 2.744354 2.752588 3.302071 9.520799 6.781069 0.000000 5.380596 2.071761 3.935097 6.390280 5.059246 6.655297 7.620774 5.501646 6.355694 4.478479 4.674642 5.933675 7.505987 3.188340 5.380115 4.587951 3.299535 5.185764 8.004501 6.442180 2.241552 1.076847 8.491449 6.666909 7.635319 6.326628 5.887506 6.893429 4.648350 5.274995 8.221602 8.127479 7.301564 6.428423 5.352117 5.038254 3.503436 4.331154 4.894461 5.122469 8.575502 5.544535 2.744425 0.000000 7.237208 8.015482 6.403874 5.024117 5.581018 3.247191 2.152839 5.699963 6.687182 6.939776 6.387977 4.585574 6.426359 7.928018 8.114805 9.308498 9.035436 10.165019 2.198542 3.169403 9.767988 9.158748 1.078607 10.872592 10.840394 4.779472 7.641907 6.974622 6.961174 7.436886 7.355059 5.614499 6.403748 8.529164 7.652264 9.995907 9.076692 9.431940 10.982271 9.652965 2.768243 4.187777 10.736248 9.532323 0.000000 4.464141 7.238307 6.013766 10.028456 7.741847 9.324055 9.782735 6.672156 6.428731 7.768771 5.597714 9.034209 7.837538 6.833914 3.601729 2.907317 5.878342 2.207635 10.502234 8.901518 5.699358 6.594406 10.717459 1.089809 2.089907 7.217920 6.037691 5.830820 8.775565 7.820178 7.926396 8.344844 8.529750 3.209397 4.427588 2.700232 3.860489 5.622991 2.526160 3.090165 11.153136 8.107733 5.257344 7.078301 11.599838 0.000000 4.799172 8.296674 6.890581 10.172802 7.972056 9.458360 10.024275 6.717818 6.010340 8.108549 6.089778 9.198401 7.137681 7.540923 4.497612 4.458322 6.651297 3.504480 10.453873 9.233220 6.968726 7.964833 10.734707 2.114251 1.084335 7.125132 5.736834 5.179268 9.188471 7.888245 6.944787 7.571876 8.004120 3.757960 5.464665 4.659428 5.444264 6.077887 4.142908 3.728234 10.971640 8.667709 6.723461 8.668834 11.534487 2.431756 0.000000 3.573526 6.859961 5.680457 8.462282 6.316532 7.950726 8.804066 5.129476 4.272256 6.385243 4.736696 7.553787 5.392084 5.947783 3.786384 3.840428 5.128973 2.776388 8.962543 7.908469 5.718096 6.716912 9.402164 2.110827 1.086300 5.647937 3.918736 3.543772 7.466348 6.086168 5.211974 5.938331 6.206946 3.351788 4.855121 4.461465 4.626014 4.474454 3.565301 2.456322 9.398551 7.409577 5.678427 7.554657 10.256684 3.068649 1.849585 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3419144 0.1524432 0.1357505 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= 1.16D-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= 711 711 711 711 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26017186360 -1165.26017186360 0.000000000000 -1165.26017186 2 1.160503630827e+03 -7.411839359514e+03 2.738407781034e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 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. PT673.400S Fri Jan 21 13:38:40 2022 GINC-ESTREMERA PAULAPLA 21-Jan-2022 0 Wavefunction pefurazoate CONF768 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2601719 RMSD=8.049e-10 Dipole=-0.7261965,-1.5803438,1.7250199 Quadrupole=-2.186828,4.2389347,-2.0521066,3.3709399,6.5425193,7.5749319 PG=C01 [X(C18H23N3O4)] 0 0.9330127875 -1.7235808827 0.7431912758 0 -2.4701649244 -0.0104224121 -1.5480828904 0 0.3965111798 -0.8842332367 -1.2794228297 0 -0.4417190568 3.8104137305 -0.650661672 0 -0.2564330591 1.5982742976 -0.0806079325 0 1.5558868885 2.7709484086 -1.0590934763 0 3.3821926971 2.2079581066 -2.1983932109 0 0.602073113 0.6269564909 0.6117889197 0 0.338275712 0.5751795338 2.1292076048 0 -1.7122172435 1.5358844397 0.1665627705 0 0.5902360918 -0.7376590869 -0.0983738556 0 0.2108466254 2.7891295478 -0.5806933268 0 0.5261319882 1.9414152008 2.7930682709 0 -2.3192889852 0.2337238261 -0.2143669388 0 1.0953792771 -3.0571616541 0.1786173021 0 -0.2446862309 -3.7659115603 0.0459221487 0 -2.8029973685 -0.8187740522 0.5035273654 0 -0.994442378 -3.9072026419 1.3848430047 0 2.411357274 3.864272726 -1.0037677256 0 2.2001191593 1.8046773465 -1.816819038 0 -3.2759406965 -1.7796604364 -0.4497089267 0 -3.0412276574 -1.2376884022 -1.6740335907 0 3.5289210548 3.4871153134 -1.6887426862 0 -0.2796894175 -4.7854712068 2.3724171719 0 0.2432960828 -4.3734004962 3.5252905219 0 1.6323428946 0.9691235021 0.489095775 0 -0.6618724778 0.1807427148 2.3244520309 0 1.0341440407 -0.1481040305 2.5557522264 0 -2.1607827244 2.3410423934 -0.4127481363 0 -1.933866822 1.7372881289 1.2176359063 0 0.3593048349 1.8723079796 3.870457945 0 1.5428609682 2.3146903632 2.6364484151 0 -0.1624996592 2.691425801 2.3960291275 0 1.7480035894 -3.5610061197 0.8909872411 0 1.5935357121 -2.970427934 -0.787753249 0 -0.0526761512 -4.7563394364 -0.3839006338 0 -0.865008485 -3.219734068 -0.6675885137 0 -2.8245828978 -0.8988478396 1.5786931414 0 -1.9867480494 -4.3248026845 1.1784844442 0 -1.1518814513 -2.9137275295 1.8129770264 0 2.123718669 4.7693984714 -0.4982053057 0 1.722729104 0.8683851176 -2.0606742965 0 -3.7260425031 -2.7381424347 -0.2477363872 0 -3.2145923712 -1.5769443299 -2.6812329153 0 4.430295237 4.0563755505 -1.8526331518 0 -0.1763142815 -5.8327998535 2.0893965525 0 0.7581782998 -5.0534244006 4.1948028492 0 0.1701767945 -3.3361421327 3.839610768 Gaussian 16 21-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 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 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/gas/CONF768/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pefurazoate CONF768 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 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 2347.7282024539 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 -0.0604266637 0.000000 4.445950 0.000000 2.254619 3.008913 0.000000 5.870078 4.418003 4.810164 0.000000 3.623279 3.105156 2.833079 2.291910 0.000000 4.882315 4.917746 3.840970 2.288610 2.370043 0.000000 5.487112 6.292393 4.395503 4.425566 4.253978 2.224939 0.000000 2.377354 3.809192 2.429533 3.580179 1.469661 2.880679 4.257435 0.000000 2.749373 4.663983 3.708374 4.336220 2.506728 4.058231 5.537104 1.541048 0.000000 4.237199 2.430136 3.520594 2.730477 1.477936 3.702448 5.656652 2.525929 2.996573 0.000000 1.340809 3.463609 1.205774 4.696267 2.484703 3.763747 4.569657 1.538391 2.597912 3.246611 0.000000 4.758020 3.995142 3.743833 1.213985 1.373525 1.427701 3.607236 2.500013 3.501625 2.413957 3.579777 0.000000 4.218974 5.624327 4.958455 4.035984 2.998027 4.072796 5.756980 2.547852 1.530556 3.474650 3.942333 3.492892 0.000000 3.914770 1.364247 3.124059 4.063045 2.476947 4.708297 6.351445 3.061294 3.559717 1.486360 3.069589 3.614676 4.478537 0.000000 1.457239 4.997721 2.708490 7.086181 4.854655 5.975857 6.212985 3.742154 4.191886 5.383198 2.389976 5.961382 5.669671 4.758605 0.000000 2.458510 4.647290 3.236007 7.610831 5.365691 6.869764 7.340185 4.509379 4.850257 5.502476 3.144556 6.600661 6.380796 4.513182 1.521746 0.000000 3.851478 2.230093 3.663339 5.323267 3.559259 5.858990 7.397166 3.700860 3.801781 2.616823 3.447158 4.824496 4.893235 1.362754 4.507026 3.929374 0.000000 2.982449 5.095558 4.262793 8.000649 5.744779 7.554780 8.330048 4.868786 4.735184 5.623754 3.841503 7.082155 6.204964 4.632490 2.558301 1.541041 3.685916 0.000000 6.038334 6.256101 5.165646 2.875349 3.619956 1.389334 2.261201 4.045213 4.993129 4.878005 5.031302 2.485392 4.654827 6.015235 7.143955 8.147155 7.168846 8.814804 0.000000 4.539583 5.017804 3.282078 3.515994 3.015241 1.386673 1.305960 3.136704 4.533128 4.394591 3.465292 2.540543 4.906322 5.045869 5.370260 6.362259 6.107183 7.285701 2.224322 0.000000 4.375094 2.232914 3.870028 6.270735 4.545779 6.665279 7.955485 4.685891 5.025798 3.717238 4.019518 5.748799 6.230390 2.241492 4.597308 3.657779 1.433749 3.619012 8.031583 6.686082 0.000000 4.676928 1.359470 3.478318 5.769581 4.282146 6.130317 7.308061 4.687806 5.401127 3.584239 3.990020 5.290240 6.541235 2.194738 4.884088 4.143767 2.230250 4.546687 7.497329 6.062021 1.359336 0.000000 6.309073 6.945616 5.393350 4.116809 4.525784 2.191396 1.384744 4.694613 5.765096 5.892282 5.386452 3.567152 5.611823 6.852729 7.227497 8.357965 7.964918 9.196939 1.363960 2.147723 8.693692 8.092641 0.000000 3.674261 6.555120 5.386357 9.113424 6.838865 8.499652 9.121937 5.759487 5.401630 6.846712 4.821448 8.144695 6.788026 6.003644 3.112977 2.540336 5.059103 1.502508 9.667390 8.193242 5.096746 6.048687 9.971671 0.000000 3.903502 7.220635 5.939952 9.213177 6.993792 8.589598 9.269709 5.798343 5.142617 7.072816 5.144893 8.256028 6.363414 6.463550 3.695775 3.565554 5.571923 2.516119 9.647389 8.398568 5.908734 6.903170 9.988452 1.331328 0.000000 2.793615 4.684034 2.844270 3.697798 2.070717 2.376827 3.437918 1.092514 2.125975 3.407540 2.084278 2.545098 2.734473 4.080572 4.073782 5.112749 4.782157 5.610786 3.349238 2.517491 5.703369 5.602804 3.831484 6.349656 6.300039 0.000000 2.944570 4.278200 3.904134 4.698327 2.821009 4.803749 6.396889 2.174829 1.092702 2.756106 2.877729 4.000649 2.175069 3.032398 4.263398 4.576224 2.983155 4.207703 5.838680 5.289450 4.286316 4.864274 6.678367 4.981129 4.795995 3.041957 0.000000 2.403691 5.398203 3.956896 5.303690 3.415527 4.675488 5.802263 2.136913 1.090556 4.010803 2.754817 4.375209 2.163443 4.366333 3.757278 4.585105 4.402849 4.429110 5.537695 4.928715 5.501964 5.973854 6.120006 4.823375 4.406651 2.424275 1.743018 0.000000 5.237264 2.629466 4.206338 2.273947 2.070886 3.796869 5.825016 3.408979 3.978078 1.088619 4.140693 2.419424 4.201960 2.122562 6.331896 6.416907 3.352080 6.605471 4.855306 4.612653 4.269091 3.895297 5.942590 7.879267 8.146870 4.133193 3.795509 5.021494 0.000000 4.519039 3.315314 4.305617 3.164631 2.125687 4.293056 6.336503 2.833880 2.709998 1.092907 3.772047 2.990009 2.928353 2.111845 5.765643 5.874645 2.792632 5.724574 5.323502 5.128577 4.117053 4.294006 6.430473 6.827607 6.885189 3.720040 2.294743 3.762226 1.753329 0.000000 4.799933 6.396183 5.841333 4.983815 4.008135 5.151683 6.788333 3.496964 2.171391 4.257138 4.755721 4.547015 1.092417 5.152244 6.202513 6.839693 5.345867 6.435344 5.651276 5.978151 6.724264 7.209514 6.599908 6.854084 6.256315 3.724242 2.508850 2.503183 4.991634 3.509178 0.000000 4.501552 6.246665 5.184716 4.120781 3.336631 3.723623 5.173995 2.798709 2.175826 4.159616 4.207563 3.514165 1.094350 5.231995 5.924354 6.846888 5.766666 6.834938 4.050514 4.530308 7.036258 7.225892 4.901662 7.335100 6.870915 2.535681 3.084141 2.516080 4.797423 3.799218 1.766150 0.000000 4.839866 5.308608 5.158176 3.257671 2.708788 3.859669 5.822998 2.833746 2.190997 2.950834 4.306655 3.001635 1.092872 4.184042 6.288516 6.872188 4.782812 6.727297 4.422548 4.910843 6.146735 6.347474 5.562829 7.477853 7.166008 3.134355 2.560864 3.085514 3.464842 2.331680 1.765552 1.762948 0.000000 2.015486 6.028984 3.701665 7.842793 5.619603 6.628225 6.745057 4.350878 4.541867 6.202920 3.207889 6.697232 5.948741 5.671389 1.089609 2.174151 5.327436 2.807981 7.691872 6.027204 5.496424 5.908796 7.713799 2.793830 3.140650 4.549392 4.675790 3.863798 7.198091 6.460247 6.350325 6.132905 6.708806 0.000000 2.081996 5.084624 2.454957 7.081022 4.979506 5.747908 5.657286 3.985334 4.759797 5.669707 2.543051 5.926821 6.171534 5.089750 1.090667 2.169532 5.062265 3.506473 6.886845 4.922251 5.024341 5.026819 6.801277 4.097564 4.732211 4.141487 4.970167 4.411061 6.515156 6.215042 6.831863 6.297635 6.728798 1.786285 0.000000 3.382239 5.451908 3.999617 8.579731 6.365110 7.726799 7.974468 5.513617 5.907085 6.530633 4.079786 7.552634 7.435595 5.483339 2.126420 1.096614 4.884283 2.176330 8.987249 7.083451 4.387982 4.793411 9.082125 2.765804 3.939038 6.031777 5.664016 5.573022 7.403903 6.947733 7.887221 7.852879 7.950426 2.509304 2.462233 0.000000 2.731603 3.694791 2.724030 7.042900 4.891637 6.473198 7.059881 4.311167 4.865319 4.901987 2.932991 6.105035 6.367800 3.774482 2.141405 1.091882 3.300291 2.168373 7.812217 5.996703 2.816714 3.110847 8.082772 3.469260 4.487708 5.012106 4.533962 4.840622 5.715436 5.410046 6.929769 6.880723 6.694855 3.061610 2.474072 1.761113 0.000000 3.936721 3.269807 4.306331 5.729329 3.947695 6.293953 7.902069 3.873623 3.532633 3.026449 3.807824 5.241942 4.557312 2.180162 4.688777 4.150338 1.078359 3.526640 7.534686 6.639743 2.256982 3.277496 8.383306 4.712995 5.027289 4.953860 2.529622 4.050683 3.860487 2.805878 4.802982 5.524513 4.543654 5.335595 5.423217 5.139599 3.777860 0.000000 3.934570 5.126572 4.853736 8.480250 6.297789 8.240552 9.105262 5.616321 5.506309 5.953739 4.597697 7.650631 6.941681 4.778157 3.479390 2.151705 3.662522 1.096195 9.548116 8.004513 3.284932 4.333481 9.983469 2.133481 3.237740 6.449708 4.834095 5.335491 6.855348 6.062448 7.152263 7.659417 7.351038 3.822880 4.303354 2.523471 2.426409 3.549549 0.000000 2.628246 4.632901 4.009901 7.196383 4.974500 6.920718 7.929728 4.129849 3.806973 4.777416 3.379868 6.333188 5.229600 3.921660 2.782424 2.161412 2.971476 1.093197 8.159167 6.831886 3.304162 4.305575 8.668491 2.139420 2.647486 4.957933 3.174502 3.602651 5.795200 4.753723 5.424302 5.939368 5.721588 3.111008 3.782106 3.070789 2.515779 2.629175 1.758043 0.000000 6.716966 6.712131 5.962977 2.743058 3.986921 2.151937 3.321953 4.550529 5.261424 5.060823 5.730542 2.754514 4.624095 6.355567 7.922791 8.874510 7.516892 9.410218 1.075910 3.245636 8.488159 8.009016 2.244153 10.262182 10.164412 3.957057 6.064872 5.890302 4.925563 5.348065 5.530959 4.023561 4.233362 8.453796 7.763366 9.771870 8.531554 7.805653 10.119868 8.666115 0.000000 3.899180 4.314558 2.332569 3.915163 2.893179 2.156559 2.137111 2.907958 4.422419 4.147891 2.777146 2.857515 5.112930 4.488826 4.562665 5.457580 5.468440 6.485434 3.250631 1.078893 5.881671 5.223057 3.202875 7.458423 7.801797 2.553360 5.038701 4.776902 4.468338 4.987284 6.168072 4.918040 5.171051 5.322824 4.046419 6.131978 5.034858 6.086555 7.156925 6.129677 4.221375 0.000000 4.870120 3.272398 4.636465 7.337078 5.556135 7.675100 8.876710 5.549348 5.757313 4.742831 4.759675 6.794166 7.016106 3.288169 4.850738 3.641756 2.258403 3.390230 9.046057 7.630113 1.077995 2.180518 9.667721 4.788957 5.715370 6.557365 4.952291 6.101412 5.317460 5.038719 7.409848 7.849267 7.012029 5.651458 5.351961 4.193481 2.931505 2.744354 2.752588 3.302071 9.520799 6.781069 0.000000 5.380596 2.071761 3.935097 6.390280 5.059246 6.655297 7.620774 5.501646 6.355694 4.478479 4.674642 5.933675 7.505987 3.188340 5.380115 4.587951 3.299535 5.185764 8.004501 6.442180 2.241552 1.076847 8.491449 6.666909 7.635319 6.326628 5.887506 6.893429 4.648350 5.274995 8.221602 8.127479 7.301564 6.428423 5.352117 5.038254 3.503436 4.331154 4.894461 5.122469 8.575502 5.544535 2.744425 0.000000 7.237208 8.015482 6.403874 5.024117 5.581018 3.247191 2.152839 5.699963 6.687182 6.939776 6.387977 4.585574 6.426359 7.928018 8.114805 9.308498 9.035436 10.165019 2.198542 3.169403 9.767988 9.158748 1.078607 10.872592 10.840394 4.779472 7.641907 6.974622 6.961174 7.436886 7.355059 5.614499 6.403748 8.529164 7.652264 9.995907 9.076692 9.431940 10.982271 9.652965 2.768243 4.187777 10.736248 9.532323 0.000000 4.464141 7.238307 6.013766 10.028456 7.741847 9.324055 9.782735 6.672156 6.428731 7.768771 5.597714 9.034209 7.837538 6.833914 3.601729 2.907317 5.878342 2.207635 10.502234 8.901518 5.699358 6.594406 10.717459 1.089809 2.089907 7.217920 6.037691 5.830820 8.775565 7.820178 7.926396 8.344844 8.529750 3.209397 4.427588 2.700232 3.860489 5.622991 2.526160 3.090165 11.153136 8.107733 5.257344 7.078301 11.599838 0.000000 4.799172 8.296674 6.890581 10.172802 7.972056 9.458360 10.024275 6.717818 6.010340 8.108549 6.089778 9.198401 7.137681 7.540923 4.497612 4.458322 6.651297 3.504480 10.453873 9.233220 6.968726 7.964833 10.734707 2.114251 1.084335 7.125132 5.736834 5.179268 9.188471 7.888245 6.944787 7.571876 8.004120 3.757960 5.464665 4.659428 5.444264 6.077887 4.142908 3.728234 10.971640 8.667709 6.723461 8.668834 11.534487 2.431756 0.000000 3.573526 6.859961 5.680457 8.462282 6.316532 7.950726 8.804066 5.129476 4.272256 6.385243 4.736696 7.553787 5.392084 5.947783 3.786384 3.840428 5.128973 2.776388 8.962543 7.908469 5.718096 6.716912 9.402164 2.110827 1.086300 5.647937 3.918736 3.543772 7.466348 6.086168 5.211974 5.938331 6.206946 3.351788 4.855121 4.461465 4.626014 4.474454 3.565301 2.456322 9.398551 7.409577 5.678427 7.554657 10.256684 3.068649 1.849585 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3419144 0.1524432 0.1357505 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= 1.16D-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= 711 711 711 711 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26017186361 -1165.26017186373 -0.000000000126 -1165.26017186 2 1.160503630827e+03 -7.411839359514e+03 2.738407781034e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0825 243.94 0.0272 0.000 90 93 -0.12885 92 93 0.66477 92 94 0.11252 -1165.07339171 2 Singlet-A 5.1983 238.51 0.0339 0.000 90 93 -0.23691 91 93 0.60623 92 93 -0.13798 3 Singlet-A 5.3102 233.48 0.0255 0.000 91 94 0.11827 92 93 -0.11353 92 94 0.65002 92 96 0.11415 92 97 0.10618 4 Singlet-A 5.3833 230.31 0.0347 0.000 88 93 -0.10320 90 93 -0.15660 91 93 -0.16791 91 94 0.57861 91 96 0.16617 91 97 0.14182 92 94 -0.17451 5 Singlet-A 5.4578 227.17 0.0064 0.000 88 93 0.20878 90 93 0.49681 90 94 0.15735 91 93 0.26015 91 94 0.26604 6 Singlet-A 5.6551 219.24 0.0033 0.000 91 95 0.52303 91 96 -0.18403 91 97 0.24139 91 99 -0.10693 92 95 0.23899 92 97 0.11192 7 Singlet-A 5.6974 217.62 0.0051 0.000 85 93 -0.13167 85 94 0.27353 85 96 0.10214 85 97 0.16443 86 93 -0.11067 86 94 0.23522 86 97 0.13755 88 93 -0.21733 88 94 0.29520 88 97 0.12204 90 93 0.12365 90 94 -0.19719 91 95 -0.13929 8 Singlet-A 5.7566 215.38 0.0085 0.000 92 94 -0.11276 92 96 0.66465 9 Singlet-A 5.8325 212.57 0.0452 0.000 88 93 0.10001 91 95 0.29732 91 96 0.39297 91 97 -0.26191 91 98 -0.10799 92 97 -0.33657 10 Singlet-A 5.8347 212.50 0.0243 0.000 91 95 -0.15722 91 96 0.19818 91 97 -0.15139 92 95 0.48209 92 97 0.34518 92 99 0.17403 PT28442.400S Fri Jan 21 14:38:02 2022 GINC-ESTREMERA PAULAPLA 21-Jan-2022 0 Electronic spectrum pefurazoate CONF768 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2601719 RMSD=8.618e-10 PG=C01 [X(C18H23N3O4)] 0 0.9330127875 -1.7235808827 0.7431912758 0 -2.4701649244 -0.0104224121 -1.5480828904 0 0.3965111798 -0.8842332367 -1.2794228297 0 -0.4417190568 3.8104137305 -0.650661672 0 -0.2564330591 1.5982742976 -0.0806079325 0 1.5558868885 2.7709484086 -1.0590934763 0 3.3821926971 2.2079581066 -2.1983932109 0 0.602073113 0.6269564909 0.6117889197 0 0.338275712 0.5751795338 2.1292076048 0 -1.7122172435 1.5358844397 0.1665627705 0 0.5902360918 -0.7376590869 -0.0983738556 0 0.2108466254 2.7891295478 -0.5806933268 0 0.5261319882 1.9414152008 2.7930682709 0 -2.3192889852 0.2337238261 -0.2143669388 0 1.0953792771 -3.0571616541 0.1786173021 0 -0.2446862309 -3.7659115603 0.0459221487 0 -2.8029973685 -0.8187740522 0.5035273654 0 -0.994442378 -3.9072026419 1.3848430047 0 2.411357274 3.864272726 -1.0037677256 0 2.2001191593 1.8046773465 -1.816819038 0 -3.2759406965 -1.7796604364 -0.4497089267 0 -3.0412276574 -1.2376884022 -1.6740335907 0 3.5289210548 3.4871153134 -1.6887426862 0 -0.2796894175 -4.7854712068 2.3724171719 0 0.2432960828 -4.3734004962 3.5252905219 0 1.6323428946 0.9691235021 0.489095775 0 -0.6618724778 0.1807427148 2.3244520309 0 1.0341440407 -0.1481040305 2.5557522264 0 -2.1607827244 2.3410423934 -0.4127481363 0 -1.933866822 1.7372881289 1.2176359063 0 0.3593048349 1.8723079796 3.870457945 0 1.5428609682 2.3146903632 2.6364484151 0 -0.1624996592 2.691425801 2.3960291275 0 1.7480035894 -3.5610061197 0.8909872411 0 1.5935357121 -2.970427934 -0.787753249 0 -0.0526761512 -4.7563394364 -0.3839006338 0 -0.865008485 -3.219734068 -0.6675885137 0 -2.8245828978 -0.8988478396 1.5786931414 0 -1.9867480494 -4.3248026845 1.1784844442 0 -1.1518814513 -2.9137275295 1.8129770264 0 2.123718669 4.7693984714 -0.4982053057 0 1.722729104 0.8683851176 -2.0606742965 0 -3.7260425031 -2.7381424347 -0.2477363872 0 -3.2145923712 -1.5769443299 -2.6812329153 0 4.430295237 4.0563755505 -1.8526331518 0 -0.1763142815 -5.8327998535 2.0893965525 0 0.7581782998 -5.0534244006 4.1948028492 0 0.1701767945 -3.3361421327 3.839610768 Gaussian 16 21-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 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 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/gas/CONF768/opt-b #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pefurazoate CONF768 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 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 2347.7282024539 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 -0.0604266637 0.000000 4.445950 0.000000 2.254619 3.008913 0.000000 5.870078 4.418003 4.810164 0.000000 3.623279 3.105156 2.833079 2.291910 0.000000 4.882315 4.917746 3.840970 2.288610 2.370043 0.000000 5.487112 6.292393 4.395503 4.425566 4.253978 2.224939 0.000000 2.377354 3.809192 2.429533 3.580179 1.469661 2.880679 4.257435 0.000000 2.749373 4.663983 3.708374 4.336220 2.506728 4.058231 5.537104 1.541048 0.000000 4.237199 2.430136 3.520594 2.730477 1.477936 3.702448 5.656652 2.525929 2.996573 0.000000 1.340809 3.463609 1.205774 4.696267 2.484703 3.763747 4.569657 1.538391 2.597912 3.246611 0.000000 4.758020 3.995142 3.743833 1.213985 1.373525 1.427701 3.607236 2.500013 3.501625 2.413957 3.579777 0.000000 4.218974 5.624327 4.958455 4.035984 2.998027 4.072796 5.756980 2.547852 1.530556 3.474650 3.942333 3.492892 0.000000 3.914770 1.364247 3.124059 4.063045 2.476947 4.708297 6.351445 3.061294 3.559717 1.486360 3.069589 3.614676 4.478537 0.000000 1.457239 4.997721 2.708490 7.086181 4.854655 5.975857 6.212985 3.742154 4.191886 5.383198 2.389976 5.961382 5.669671 4.758605 0.000000 2.458510 4.647290 3.236007 7.610831 5.365691 6.869764 7.340185 4.509379 4.850257 5.502476 3.144556 6.600661 6.380796 4.513182 1.521746 0.000000 3.851478 2.230093 3.663339 5.323267 3.559259 5.858990 7.397166 3.700860 3.801781 2.616823 3.447158 4.824496 4.893235 1.362754 4.507026 3.929374 0.000000 2.982449 5.095558 4.262793 8.000649 5.744779 7.554780 8.330048 4.868786 4.735184 5.623754 3.841503 7.082155 6.204964 4.632490 2.558301 1.541041 3.685916 0.000000 6.038334 6.256101 5.165646 2.875349 3.619956 1.389334 2.261201 4.045213 4.993129 4.878005 5.031302 2.485392 4.654827 6.015235 7.143955 8.147155 7.168846 8.814804 0.000000 4.539583 5.017804 3.282078 3.515994 3.015241 1.386673 1.305960 3.136704 4.533128 4.394591 3.465292 2.540543 4.906322 5.045869 5.370260 6.362259 6.107183 7.285701 2.224322 0.000000 4.375094 2.232914 3.870028 6.270735 4.545779 6.665279 7.955485 4.685891 5.025798 3.717238 4.019518 5.748799 6.230390 2.241492 4.597308 3.657779 1.433749 3.619012 8.031583 6.686082 0.000000 4.676928 1.359470 3.478318 5.769581 4.282146 6.130317 7.308061 4.687806 5.401127 3.584239 3.990020 5.290240 6.541235 2.194738 4.884088 4.143767 2.230250 4.546687 7.497329 6.062021 1.359336 0.000000 6.309073 6.945616 5.393350 4.116809 4.525784 2.191396 1.384744 4.694613 5.765096 5.892282 5.386452 3.567152 5.611823 6.852729 7.227497 8.357965 7.964918 9.196939 1.363960 2.147723 8.693692 8.092641 0.000000 3.674261 6.555120 5.386357 9.113424 6.838865 8.499652 9.121937 5.759487 5.401630 6.846712 4.821448 8.144695 6.788026 6.003644 3.112977 2.540336 5.059103 1.502508 9.667390 8.193242 5.096746 6.048687 9.971671 0.000000 3.903502 7.220635 5.939952 9.213177 6.993792 8.589598 9.269709 5.798343 5.142617 7.072816 5.144893 8.256028 6.363414 6.463550 3.695775 3.565554 5.571923 2.516119 9.647389 8.398568 5.908734 6.903170 9.988452 1.331328 0.000000 2.793615 4.684034 2.844270 3.697798 2.070717 2.376827 3.437918 1.092514 2.125975 3.407540 2.084278 2.545098 2.734473 4.080572 4.073782 5.112749 4.782157 5.610786 3.349238 2.517491 5.703369 5.602804 3.831484 6.349656 6.300039 0.000000 2.944570 4.278200 3.904134 4.698327 2.821009 4.803749 6.396889 2.174829 1.092702 2.756106 2.877729 4.000649 2.175069 3.032398 4.263398 4.576224 2.983155 4.207703 5.838680 5.289450 4.286316 4.864274 6.678367 4.981129 4.795995 3.041957 0.000000 2.403691 5.398203 3.956896 5.303690 3.415527 4.675488 5.802263 2.136913 1.090556 4.010803 2.754817 4.375209 2.163443 4.366333 3.757278 4.585105 4.402849 4.429110 5.537695 4.928715 5.501964 5.973854 6.120006 4.823375 4.406651 2.424275 1.743018 0.000000 5.237264 2.629466 4.206338 2.273947 2.070886 3.796869 5.825016 3.408979 3.978078 1.088619 4.140693 2.419424 4.201960 2.122562 6.331896 6.416907 3.352080 6.605471 4.855306 4.612653 4.269091 3.895297 5.942590 7.879267 8.146870 4.133193 3.795509 5.021494 0.000000 4.519039 3.315314 4.305617 3.164631 2.125687 4.293056 6.336503 2.833880 2.709998 1.092907 3.772047 2.990009 2.928353 2.111845 5.765643 5.874645 2.792632 5.724574 5.323502 5.128577 4.117053 4.294006 6.430473 6.827607 6.885189 3.720040 2.294743 3.762226 1.753329 0.000000 4.799933 6.396183 5.841333 4.983815 4.008135 5.151683 6.788333 3.496964 2.171391 4.257138 4.755721 4.547015 1.092417 5.152244 6.202513 6.839693 5.345867 6.435344 5.651276 5.978151 6.724264 7.209514 6.599908 6.854084 6.256315 3.724242 2.508850 2.503183 4.991634 3.509178 0.000000 4.501552 6.246665 5.184716 4.120781 3.336631 3.723623 5.173995 2.798709 2.175826 4.159616 4.207563 3.514165 1.094350 5.231995 5.924354 6.846888 5.766666 6.834938 4.050514 4.530308 7.036258 7.225892 4.901662 7.335100 6.870915 2.535681 3.084141 2.516080 4.797423 3.799218 1.766150 0.000000 4.839866 5.308608 5.158176 3.257671 2.708788 3.859669 5.822998 2.833746 2.190997 2.950834 4.306655 3.001635 1.092872 4.184042 6.288516 6.872188 4.782812 6.727297 4.422548 4.910843 6.146735 6.347474 5.562829 7.477853 7.166008 3.134355 2.560864 3.085514 3.464842 2.331680 1.765552 1.762948 0.000000 2.015486 6.028984 3.701665 7.842793 5.619603 6.628225 6.745057 4.350878 4.541867 6.202920 3.207889 6.697232 5.948741 5.671389 1.089609 2.174151 5.327436 2.807981 7.691872 6.027204 5.496424 5.908796 7.713799 2.793830 3.140650 4.549392 4.675790 3.863798 7.198091 6.460247 6.350325 6.132905 6.708806 0.000000 2.081996 5.084624 2.454957 7.081022 4.979506 5.747908 5.657286 3.985334 4.759797 5.669707 2.543051 5.926821 6.171534 5.089750 1.090667 2.169532 5.062265 3.506473 6.886845 4.922251 5.024341 5.026819 6.801277 4.097564 4.732211 4.141487 4.970167 4.411061 6.515156 6.215042 6.831863 6.297635 6.728798 1.786285 0.000000 3.382239 5.451908 3.999617 8.579731 6.365110 7.726799 7.974468 5.513617 5.907085 6.530633 4.079786 7.552634 7.435595 5.483339 2.126420 1.096614 4.884283 2.176330 8.987249 7.083451 4.387982 4.793411 9.082125 2.765804 3.939038 6.031777 5.664016 5.573022 7.403903 6.947733 7.887221 7.852879 7.950426 2.509304 2.462233 0.000000 2.731603 3.694791 2.724030 7.042900 4.891637 6.473198 7.059881 4.311167 4.865319 4.901987 2.932991 6.105035 6.367800 3.774482 2.141405 1.091882 3.300291 2.168373 7.812217 5.996703 2.816714 3.110847 8.082772 3.469260 4.487708 5.012106 4.533962 4.840622 5.715436 5.410046 6.929769 6.880723 6.694855 3.061610 2.474072 1.761113 0.000000 3.936721 3.269807 4.306331 5.729329 3.947695 6.293953 7.902069 3.873623 3.532633 3.026449 3.807824 5.241942 4.557312 2.180162 4.688777 4.150338 1.078359 3.526640 7.534686 6.639743 2.256982 3.277496 8.383306 4.712995 5.027289 4.953860 2.529622 4.050683 3.860487 2.805878 4.802982 5.524513 4.543654 5.335595 5.423217 5.139599 3.777860 0.000000 3.934570 5.126572 4.853736 8.480250 6.297789 8.240552 9.105262 5.616321 5.506309 5.953739 4.597697 7.650631 6.941681 4.778157 3.479390 2.151705 3.662522 1.096195 9.548116 8.004513 3.284932 4.333481 9.983469 2.133481 3.237740 6.449708 4.834095 5.335491 6.855348 6.062448 7.152263 7.659417 7.351038 3.822880 4.303354 2.523471 2.426409 3.549549 0.000000 2.628246 4.632901 4.009901 7.196383 4.974500 6.920718 7.929728 4.129849 3.806973 4.777416 3.379868 6.333188 5.229600 3.921660 2.782424 2.161412 2.971476 1.093197 8.159167 6.831886 3.304162 4.305575 8.668491 2.139420 2.647486 4.957933 3.174502 3.602651 5.795200 4.753723 5.424302 5.939368 5.721588 3.111008 3.782106 3.070789 2.515779 2.629175 1.758043 0.000000 6.716966 6.712131 5.962977 2.743058 3.986921 2.151937 3.321953 4.550529 5.261424 5.060823 5.730542 2.754514 4.624095 6.355567 7.922791 8.874510 7.516892 9.410218 1.075910 3.245636 8.488159 8.009016 2.244153 10.262182 10.164412 3.957057 6.064872 5.890302 4.925563 5.348065 5.530959 4.023561 4.233362 8.453796 7.763366 9.771870 8.531554 7.805653 10.119868 8.666115 0.000000 3.899180 4.314558 2.332569 3.915163 2.893179 2.156559 2.137111 2.907958 4.422419 4.147891 2.777146 2.857515 5.112930 4.488826 4.562665 5.457580 5.468440 6.485434 3.250631 1.078893 5.881671 5.223057 3.202875 7.458423 7.801797 2.553360 5.038701 4.776902 4.468338 4.987284 6.168072 4.918040 5.171051 5.322824 4.046419 6.131978 5.034858 6.086555 7.156925 6.129677 4.221375 0.000000 4.870120 3.272398 4.636465 7.337078 5.556135 7.675100 8.876710 5.549348 5.757313 4.742831 4.759675 6.794166 7.016106 3.288169 4.850738 3.641756 2.258403 3.390230 9.046057 7.630113 1.077995 2.180518 9.667721 4.788957 5.715370 6.557365 4.952291 6.101412 5.317460 5.038719 7.409848 7.849267 7.012029 5.651458 5.351961 4.193481 2.931505 2.744354 2.752588 3.302071 9.520799 6.781069 0.000000 5.380596 2.071761 3.935097 6.390280 5.059246 6.655297 7.620774 5.501646 6.355694 4.478479 4.674642 5.933675 7.505987 3.188340 5.380115 4.587951 3.299535 5.185764 8.004501 6.442180 2.241552 1.076847 8.491449 6.666909 7.635319 6.326628 5.887506 6.893429 4.648350 5.274995 8.221602 8.127479 7.301564 6.428423 5.352117 5.038254 3.503436 4.331154 4.894461 5.122469 8.575502 5.544535 2.744425 0.000000 7.237208 8.015482 6.403874 5.024117 5.581018 3.247191 2.152839 5.699963 6.687182 6.939776 6.387977 4.585574 6.426359 7.928018 8.114805 9.308498 9.035436 10.165019 2.198542 3.169403 9.767988 9.158748 1.078607 10.872592 10.840394 4.779472 7.641907 6.974622 6.961174 7.436886 7.355059 5.614499 6.403748 8.529164 7.652264 9.995907 9.076692 9.431940 10.982271 9.652965 2.768243 4.187777 10.736248 9.532323 0.000000 4.464141 7.238307 6.013766 10.028456 7.741847 9.324055 9.782735 6.672156 6.428731 7.768771 5.597714 9.034209 7.837538 6.833914 3.601729 2.907317 5.878342 2.207635 10.502234 8.901518 5.699358 6.594406 10.717459 1.089809 2.089907 7.217920 6.037691 5.830820 8.775565 7.820178 7.926396 8.344844 8.529750 3.209397 4.427588 2.700232 3.860489 5.622991 2.526160 3.090165 11.153136 8.107733 5.257344 7.078301 11.599838 0.000000 4.799172 8.296674 6.890581 10.172802 7.972056 9.458360 10.024275 6.717818 6.010340 8.108549 6.089778 9.198401 7.137681 7.540923 4.497612 4.458322 6.651297 3.504480 10.453873 9.233220 6.968726 7.964833 10.734707 2.114251 1.084335 7.125132 5.736834 5.179268 9.188471 7.888245 6.944787 7.571876 8.004120 3.757960 5.464665 4.659428 5.444264 6.077887 4.142908 3.728234 10.971640 8.667709 6.723461 8.668834 11.534487 2.431756 0.000000 3.573526 6.859961 5.680457 8.462282 6.316532 7.950726 8.804066 5.129476 4.272256 6.385243 4.736696 7.553787 5.392084 5.947783 3.786384 3.840428 5.128973 2.776388 8.962543 7.908469 5.718096 6.716912 9.402164 2.110827 1.086300 5.647937 3.918736 3.543772 7.466348 6.086168 5.211974 5.938331 6.206946 3.351788 4.855121 4.461465 4.626014 4.474454 3.565301 2.456322 9.398551 7.409577 5.678427 7.554657 10.256684 3.068649 1.849585 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3419144 0.1524432 0.1357505 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= 1.40D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 6.16D-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= 1309 1309 1309 1309 1309 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26638736898 -1165.34078393721 -0.074396568229 -1165.34070910678 0.000074830431 -1165.34109236997 -0.000383263186 -1165.34117549287 -0.000083122901 -1165.34118246251 -0.000006969639 -1165.34118294364 -0.000000481129 -1165.34118299600 -0.000000052363 -1165.34118300141 -0.000000005410 -1165.34118300242 -0.000000001011 -1165.34118300260 -0.000000000176 -1165.34118300 11 1.160152548810e+03 -7.411938528184e+03 2.738777020582e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321049424 LenY= 11319273868 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. PT22208.700S Fri Jan 21 15:24:25 2022 GINC-ESTREMERA PAULAPLA 21-Jan-2022 0 Single Point pefurazoate CONF768 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.341183 RMSD=5.601e-09 Dipole=-0.7181637,-1.5492099,1.6884288 Quadrupole=-2.1091574,3.9376918,-1.8285344,3.2145396,6.4655527,7.3391304 PG=C01 [X(C18H23N3O4)] 0 0.9330127875 -1.7235808827 0.7431912758 0 -2.4701649244 -0.0104224121 -1.5480828904 0 0.3965111798 -0.8842332367 -1.2794228297 0 -0.4417190568 3.8104137305 -0.650661672 0 -0.2564330591 1.5982742976 -0.0806079325 0 1.5558868885 2.7709484086 -1.0590934763 0 3.3821926971 2.2079581066 -2.1983932109 0 0.602073113 0.6269564909 0.6117889197 0 0.338275712 0.5751795338 2.1292076048 0 -1.7122172435 1.5358844397 0.1665627705 0 0.5902360918 -0.7376590869 -0.0983738556 0 0.2108466254 2.7891295478 -0.5806933268 0 0.5261319882 1.9414152008 2.7930682709 0 -2.3192889852 0.2337238261 -0.2143669388 0 1.0953792771 -3.0571616541 0.1786173021 0 -0.2446862309 -3.7659115603 0.0459221487 0 -2.8029973685 -0.8187740522 0.5035273654 0 -0.994442378 -3.9072026419 1.3848430047 0 2.411357274 3.864272726 -1.0037677256 0 2.2001191593 1.8046773465 -1.816819038 0 -3.2759406965 -1.7796604364 -0.4497089267 0 -3.0412276574 -1.2376884022 -1.6740335907 0 3.5289210548 3.4871153134 -1.6887426862 0 -0.2796894175 -4.7854712068 2.3724171719 0 0.2432960828 -4.3734004962 3.5252905219 0 1.6323428946 0.9691235021 0.489095775 0 -0.6618724778 0.1807427148 2.3244520309 0 1.0341440407 -0.1481040305 2.5557522264 0 -2.1607827244 2.3410423934 -0.4127481363 0 -1.933866822 1.7372881289 1.2176359063 0 0.3593048349 1.8723079796 3.870457945 0 1.5428609682 2.3146903632 2.6364484151 0 -0.1624996592 2.691425801 2.3960291275 0 1.7480035894 -3.5610061197 0.8909872411 0 1.5935357121 -2.970427934 -0.787753249 0 -0.0526761512 -4.7563394364 -0.3839006338 0 -0.865008485 -3.219734068 -0.6675885137 0 -2.8245828978 -0.8988478396 1.5786931414 0 -1.9867480494 -4.3248026845 1.1784844442 0 -1.1518814513 -2.9137275295 1.8129770264 0 2.123718669 4.7693984714 -0.4982053057 0 1.722729104 0.8683851176 -2.0606742965 0 -3.7260425031 -2.7381424347 -0.2477363872 0 -3.2145923712 -1.5769443299 -2.6812329153 0 4.430295237 4.0563755505 -1.8526331518 0 -0.1763142815 -5.8327998535 2.0893965525 0 0.7581782998 -5.0534244006 4.1948028492 0 0.1701767945 -3.3361421327 3.839610768