Gaussian 16 GINC-ESTREMERA PAULAPLA Optimization pefurazoate CONF1921 gas EM64L-G16RevC.01 20-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-3045848/Gau-24836.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3045848/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF1921/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pefurazoate CONF1921 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 1.3327 1.4292 1.3485 1.3464 1.1966 1.2056 1.4571 1.4614 1.3611 1.4121 1.3776 1.3723 1.2937 1.3698 1.5275 1.5275 1.097 1.5209 1.0896 1.0904 1.4841 1.0892 1.0936 1.0922 1.0892 1.0896 1.3553 1.5155 1.0914 1.0904 1.5207 1.0937 1.0939 1.4266 1.0781 1.4968 1.0957 1.0954 1.3567 1.0754 1.0781 1.3514 1.0768 1.0771 1.0779 1.3268 1.0859 1.0813 1.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 119.7556 107.751 115.9597 115.4383 123.7 123.6586 129.3164 106.3949 105.7982 113.8989 112.6538 105.4885 112.2229 106.2465 105.4972 112.6008 110.4057 107.2444 110.6328 109.6398 106.0485 112.9504 109.6921 109.1691 110.9982 107.7725 105.9878 125.155 110.9471 123.7123 123.6842 119.8801 116.4257 111.8114 112.182 110.202 107.6597 107.4372 107.3216 118.45 109.6917 131.8518 110.0959 106.5801 110.4801 110.5326 111.0062 108.0326 113.4566 109.8284 107.0487 110.2357 109.6923 106.2848 106.4149 126.2018 127.3829 115.3213 109.591 109.9301 108.6379 107.9639 104.8677 105.3692 122.0254 132.6052 111.7091 122.5064 125.7504 105.7603 127.6485 126.5912 110.3816 116.5949 133.0231 110.7021 121.5447 127.7526 126.8891 114.8433 118.2676 121.0641 122.8385 116.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4.3004 179.4886 -120.2911 119.8008 2.6728 178.9998 -0.1826 0.2174 -179.9901 133.6264 -97.0868 17.5015 -70.1762 59.1106 173.6989 -68.6047 167.0023 51.2723 137.3764 12.9834 -102.7466 -6.9262 171.9196 147.2146 -33.9395 -29.5022 151.6054 140.1206 -38.7718 173.2466 -6.9031 1.5991 -178.5506 -172.1818 5.8058 -1.1731 176.8145 0.225 -177.6837 0.8448 -179.4287 -55.3697 68.8317 -176.0609 175.1268 -60.6718 54.4356 60.3116 -175.487 -60.3797 30.0339 -154.6953 160.1797 -24.5495 -84.549 90.7217 -55.6825 65.3847 -175.1011 -179.7586 -58.6914 60.8228 63.625 -175.3077 -55.7935 -67.331 111.6354 56.3448 -124.6887 171.9928 -9.0407 0.0812 -179.7083 -178.9537 1.2569 64.2513 -59.6154 -174.5993 -178.265 57.8682 -57.1156 -58.4034 177.7298 62.746 176.5007 53.5663 -61.1896 -59.8547 177.2109 62.455 56.8477 -66.0866 179.1574 0.0497 -179.9185 179.8358 -0.1324 0.5043 -179.5194 123.9437 -56.08 -122.8516 57.1248 -1.5391 178.7557 178.6333 -1.0719 -0.1641 -179.9103 179.8045 0.0583 179.9747 -0.1273 -0.0009 179.8971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2302.7016738657 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.67D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 16 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00256 0.00326 0.00436 0.00484 0.00538 0.00579 0.00924 0.01121 0.01389 0.01496 0.01743 0.01781 0.01793 0.01944 0.02089 0.02270 0.02280 0.02408 0.02477 0.02510 0.02567 0.02606 0.02627 0.02657 0.03044 0.03059 0.03564 0.03590 0.03640 0.03812 0.04180 0.04614 0.04834 0.04938 0.05083 0.05407 0.05421 0.05479 0.05546 0.05622 0.05707 0.05765 0.06196 0.06608 0.06972 0.08328 0.08544 0.09950 0.10055 0.11641 0.12124 0.12190 0.13246 0.13741 0.13848 0.15357 0.15912 0.15992 0.15999 0.16000 0.16000 0.16001 0.16001 0.16003 0.16007 0.16069 0.16083 0.19239 0.20620 0.21820 0.21981 0.22112 0.22188 0.22311 0.22434 0.23240 0.23389 0.23820 0.23961 0.24197 0.24598 0.24972 0.25229 0.25445 0.25519 0.26869 0.28508 0.29730 0.30364 0.30559 0.32345 0.33218 0.33655 0.34028 0.34149 0.34252 0.34291 0.34365 0.34436 0.34536 0.34563 0.34708 0.34770 0.34866 0.34915 0.35004 0.35150 0.35237 0.35311 0.35582 0.35807 0.35866 0.36234 0.36238 0.36338 0.36387 0.36538 0.37053 0.37869 0.39677 0.40081 0.43124 0.44195 0.46887 0.47153 0.48506 0.49233 0.51167 0.52697 0.55020 0.55504 0.58615 0.60654 0.63933 0.66324 1.01895 1.07098 -2.08612679e-08 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 2.54817 2.74527 2.58578 2.57938 2.27415 2.29495 2.78080 2.79121 2.58725 2.69715 2.62616 2.62080 2.46642 2.61726 2.89903 2.89871 2.07058 2.89163 2.06177 2.06345 2.81183 2.05671 2.06698 2.06919 2.06381 2.06444 2.57162 2.87554 2.06128 2.06074 2.89061 2.06972 2.07107 2.71229 2.03870 2.84326 2.07381 2.07399 2.57675 2.03294 2.03691 2.56543 2.03736 2.03489 2.03813 2.51698 2.05761 2.04865 2.04948 2.06763 1.87274 2.02145 2.02845 2.15815 2.15421 2.25975 1.85629 1.84692 1.97837 1.97006 1.83635 1.96378 1.87043 1.83054 1.95881 1.90407 1.86884 1.93703 1.93158 1.85958 1.96432 1.90336 1.89093 1.93627 1.89578 1.87027 2.18214 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-0.00008 -0.00010 0.00004 0.00003 0.00000 0.00000 0.00001 0.00002 -0.00011 -0.00010 -0.00010 0.00001 0.00022 0.00013 0.00034 0.00006 -0.00014 -0.00002 -0.00023 0.00007 0.00002 0.00015 0.00009 -0.00006 0.00007 -0.00013 -0.00000 0.00006 -0.00008 0.00004 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00004 0.00007 0.00003 0.00006 0.00006 0.00009 -0.00017 -0.00017 -0.00018 -0.00017 -0.00017 -0.00018 -0.00018 -0.00017 -0.00018 -0.00014 -0.00014 -0.00015 -0.00015 -0.00017 -0.00017 0.00002 0.00002 0.00003 0.00002 0.00023 0.00025 0.00027 0.00021 0.00022 0.00024 0.00020 0.00022 0.00024 -0.00002 -0.00002 -0.00001 -0.00006 -0.00006 -0.00005 -0.00009 -0.00009 -0.00008 -0.00003 -0.00002 -0.00002 -0.00002 0.00007 0.00007 0.00008 0.00008 0.00005 0.00005 -0.00012 -0.00008 -0.00005 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 2.54815 2.74527 2.58577 2.57937 2.27416 2.29496 2.78080 2.79118 2.58725 2.69716 2.62616 2.62080 2.46644 2.61726 2.89902 2.89871 2.07058 2.89163 2.06177 2.06345 2.81183 2.05672 2.06698 2.06919 2.06381 2.06444 2.57162 2.87555 2.06128 2.06075 2.89060 2.06972 2.07107 2.71229 2.03870 2.84326 2.07382 2.07399 2.57676 2.03294 2.03691 2.56544 2.03736 2.03489 2.03813 2.51698 2.05761 2.04865 2.04948 2.06764 1.87274 2.02148 2.02846 2.15815 2.15420 2.25974 1.85629 1.84692 1.97838 1.97003 1.83636 1.96379 1.87045 1.83052 1.95881 1.90406 1.86884 1.93704 1.93158 1.85958 1.96435 1.90335 1.89094 1.93625 1.89578 1.87026 2.18215 1.93348 2.16438 2.16271 2.09389 2.02611 1.94461 1.94640 1.92793 1.87528 1.88313 1.88386 2.04857 1.91417 2.32006 1.92217 1.83360 1.90113 1.94188 1.95208 1.90893 1.97576 1.90212 1.87690 1.92311 1.91869 1.86337 1.86111 2.19770 2.22437 2.02133 1.90962 1.90993 1.89904 1.88803 1.82571 1.84238 2.11109 2.32965 1.94686 2.12931 2.20677 1.85187 2.22516 2.20615 1.92487 2.02391 2.33441 1.93187 2.11752 2.23379 2.21748 1.99950 2.06620 2.11289 2.13949 2.03080 0.06665 3.12534 -1.88172 2.30871 0.26509 3.11546 0.00010 0.00277 -3.14059 2.36116 -1.66338 0.32288 -1.17124 1.08740 3.07366 -1.19690 2.92978 0.89968 2.36774 0.21124 -1.81887 -0.14577 2.96275 2.57124 -0.60343 -0.48945 2.68383 2.45561 -0.65430 3.01202 -0.11868 0.02817 -3.10253 -2.99358 0.12549 -0.02266 3.09640 0.00717 -3.11067 0.01163 -3.13368 -1.03496 1.11928 3.12529 2.98641 -1.14254 0.86348 0.98321 3.13745 -1.13972 0.53057 -2.69292 2.79668 -0.42682 -1.45922 1.60047 -1.02055 1.07483 -3.11340 3.12700 -1.06081 1.03415 1.06610 -3.12170 -1.02675 -1.13726 1.97060 1.00083 -2.17450 3.05215 -0.12318 -0.00272 3.14107 -3.11250 0.03129 1.13674 -1.00983 -3.02356 -3.12055 1.01606 -0.99767 -0.97993 -3.12650 1.14296 3.13364 0.98027 -1.01060 -1.01463 3.11520 1.12432 1.03439 -1.11898 -3.10985 0.00430 -3.13927 -3.13954 0.00008 0.00209 -3.13793 2.16098 -0.97904 -2.14839 0.99477 -0.02514 3.12048 3.10358 -0.03399 -0.00436 3.13943 3.13918 -0.00021 -3.13998 -0.00112 -0.00002 3.13885 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001275 0.000312 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.033571e-08 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 1.3484 1.4527 1.3683 1.365 1.2034 1.2144 1.4715 1.477 1.3691 1.4273 1.3897 1.3869 1.3052 1.385 1.5341 1.5339 1.0957 1.5302 1.091 1.0919 1.488 1.0884 1.0938 1.095 1.0921 1.0925 1.3608 1.5217 1.0908 1.0905 1.5296 1.0952 1.096 1.4353 1.0788 1.5046 1.0974 1.0975 1.3636 1.0758 1.0779 1.3576 1.0781 1.0768 1.0785 1.3319 1.0888 1.0841 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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108.1758 104.6069 105.5609 120.9558 133.4794 111.5468 122.0007 126.4381 106.1046 127.4928 126.4025 110.2869 115.9601 133.7529 110.6879 121.3244 127.9874 127.0524 114.5628 118.3848 121.06 122.5835 116.3563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3.819 179.0671 -107.8037 132.2896 15.197 178.5037 0.0064 0.159 -179.9427 135.2882 -95.3002 18.5054 -67.1098 62.3018 176.1074 -68.5772 167.8635 51.5467 135.6682 12.1089 -104.2079 -8.3526 169.7401 147.3137 -34.5936 -28.0468 153.7802 140.6973 -37.4756 172.5715 -6.8013 1.6059 -177.767 -171.5161 7.1859 -1.2909 177.4111 0.4075 -178.2242 0.6646 -179.5465 -59.2974 64.1307 179.0673 171.1086 -65.4633 49.4733 56.3336 179.7617 -65.3017 30.3971 -154.2971 160.2357 -24.4584 -83.6106 91.6952 -58.4631 61.5928 -178.3745 179.174 -60.7701 59.2626 61.0935 -178.8506 -58.8179 -65.152 112.9153 57.3518 -124.5808 174.8847 -7.048 -0.1571 179.969 -178.3345 1.7916 65.1173 -57.8734 -173.2526 -178.8062 58.2032 -57.176 -56.1572 -179.1478 65.4729 179.5456 56.1669 -57.9025 -58.1303 178.491 64.4216 59.2713 -64.1075 -178.1769 0.2477 -179.8657 -179.8809 0.0056 0.1154 -179.7944 123.8105 -56.0994 -123.0971 56.9931 -1.4339 178.7949 177.8249 -1.9464 -0.2509 179.8757 179.8609 -0.0125 -179.9083 -0.0642 -0.0015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0553163744 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5.374093 0.000000 2.245967 6.180999 0.000000 2.951528 5.069010 3.451834 0.000000 2.653204 3.042602 3.577289 2.264119 0.000000 4.089293 4.027215 5.304395 2.267993 2.357416 0.000000 6.180309 4.480828 7.477723 4.394407 4.223787 2.206867 0.000000 2.359000 3.793807 2.407025 2.677579 1.457127 3.669611 5.622613 0.000000 3.677622 4.244810 2.845835 3.073853 2.501967 4.289546 6.096726 1.527487 0.000000 3.140766 2.434705 4.537902 3.550305 1.461447 2.892858 4.257739 2.474549 3.685638 0.000000 1.332732 5.185250 1.196565 2.760446 2.484128 4.296234 6.442035 1.527467 2.535990 3.373549 0.000000 2.965159 3.977010 3.911372 1.205596 1.361101 1.412114 3.574651 2.383196 3.061957 2.489135 2.938745 0.000000 4.881463 3.481212 4.326967 4.003441 2.987073 4.548051 5.908744 2.536111 1.520874 3.869570 3.893790 3.663203 0.000000 4.323307 1.348457 5.319197 4.698406 2.455606 3.965242 4.898156 3.074004 3.939469 1.484135 4.277204 3.638888 3.623723 0.000000 1.429231 6.763046 2.744861 3.873213 4.046977 5.144784 7.207164 3.716563 4.898740 4.451582 2.389470 4.133436 6.213231 5.664014 0.000000 2.414107 7.197522 3.810142 5.204659 4.895880 6.118928 8.021721 4.599232 5.923059 4.881998 3.441627 5.231371 7.120471 5.953225 1.515508 0.000000 4.911862 2.210607 5.725903 5.806253 3.547302 5.293639 6.216130 3.734078 4.548610 2.592985 4.814426 4.840458 4.196071 1.355294 6.158190 6.194054 0.000000 2.990483 7.193621 3.771359 5.930006 5.232610 6.905952 8.823965 4.624590 5.857188 5.139554 3.588585 5.881310 6.983801 5.892446 2.538547 1.520745 5.816670 0.000000 4.757236 5.320632 6.083197 2.833497 3.604941 1.377609 2.242998 4.824307 5.441391 4.075384 5.153973 2.459320 5.820898 5.245249 5.525819 6.529289 6.560668 7.546184 0.000000 5.168883 3.424802 6.350807 3.497182 2.988593 1.372275 1.293730 4.374869 4.860449 3.123619 5.305932 2.516506 4.684511 3.764800 6.325617 7.161368 5.111427 7.827719 2.201847 0.000000 6.216329 2.215038 6.809665 6.725403 4.509197 6.051181 6.635864 4.709684 5.170470 3.698021 5.967043 5.733338 4.405578 2.228217 7.513016 7.608307 1.426650 7.180194 7.354662 5.596993 0.000000 6.387539 1.346362 6.998480 6.293355 4.220752 5.366234 5.673190 4.688019 4.969589 3.574059 6.100299 5.254115 3.979608 2.176709 7.765476 8.073924 2.215629 7.856495 6.658136 4.697770 1.351422 0.000000 5.964682 5.500404 7.338522 4.077070 4.502381 2.174688 1.369801 5.842838 6.394436 4.717280 6.362097 3.535044 6.505820 5.670751 6.780339 7.672653 7.002939 8.666293 1.356733 2.124860 7.620740 6.775223 0.000000 4.389374 8.063426 5.230432 7.340476 6.464591 8.108051 9.886187 5.939974 7.197384 6.120648 5.039942 7.190054 8.212074 6.721204 3.893470 2.549539 6.429222 1.496799 8.728265 8.934639 7.755676 8.593633 9.766569 0.000000 5.119902 8.767907 6.276589 8.016653 7.212071 8.592255 10.239732 6.894231 8.243383 6.737278 5.988762 7.830893 9.244849 7.424166 4.464881 2.960297 7.187345 2.526836 9.064774 9.409093 8.531726 9.345132 10.038568 1.326774 0.000000 2.773620 3.515440 2.882419 3.732721 2.044570 4.401470 6.177666 1.096971 2.115215 2.430169 2.105210 3.265308 2.732536 2.611385 4.086756 4.639554 2.908012 4.359812 5.623137 4.907715 3.931309 4.178331 6.542264 5.515433 6.529060 0.000000 3.886883 4.912053 2.967110 2.548541 2.841408 4.093339 5.940201 2.163559 1.089581 4.227933 2.793454 2.891138 2.160579 4.707853 4.979129 6.201940 5.484253 6.341498 5.070045 4.804937 6.111485 5.763246 6.075909 7.761770 8.755180 3.033054 0.000000 3.987038 5.033963 2.587703 3.897354 3.403842 5.322367 7.178300 2.123615 1.090412 4.464269 2.695987 4.029345 2.148682 4.620054 5.045829 5.993660 4.970244 5.710564 6.435548 5.936470 5.582458 5.581844 7.443093 7.021290 8.168263 2.401024 1.741575 0.000000 3.706649 2.727237 5.348531 3.743814 2.096407 2.449620 3.451268 3.386569 4.527631 1.089191 4.158099 2.597331 4.642423 2.132488 4.882334 5.298697 3.307980 5.782964 3.459716 2.507295 4.269989 3.954238 3.907954 6.699748 7.141399 3.497841 4.903456 5.398623 0.000000 2.628227 3.314895 4.283640 3.952797 2.093139 3.636256 5.115767 2.670887 4.106828 1.093555 3.138254 3.082156 4.545569 2.095068 3.792521 3.963875 2.727170 4.168192 4.648639 4.066562 4.064168 4.267188 5.402653 5.066738 5.651208 2.441032 4.699327 4.696959 1.743081 0.000000 5.095971 3.081557 4.664749 4.756048 3.272781 5.088506 6.346262 2.779058 2.177206 3.777603 4.182919 4.247429 1.092169 3.167395 6.449469 7.150624 3.431263 6.832400 6.431255 5.097502 3.505536 3.282792 7.058308 7.927216 8.979660 2.525347 3.078110 2.533029 4.645189 4.367538 0.000000 5.072264 2.948598 4.909800 3.755534 2.748989 3.829132 4.940253 2.857818 2.179537 3.576299 4.286768 3.232688 1.089236 3.375740 6.447761 7.386188 4.215875 7.427055 5.101442 3.764314 4.360212 3.638866 5.633276 8.654002 9.585257 3.189726 2.520380 3.069252 4.137582 4.450112 1.760978 0.000000 5.779139 4.370573 4.902752 4.690265 4.013641 5.372763 6.627986 3.475484 2.155198 4.953657 4.681577 4.523252 1.089621 4.654974 7.045490 8.015997 5.140940 7.834560 6.574355 5.473609 5.171077 4.700737 7.224867 9.080085 10.163467 3.696793 2.504432 2.458393 5.693809 5.629453 1.758786 1.755120 0.000000 2.030795 7.109863 3.489211 3.720049 4.305468 4.877984 6.859723 4.269587 5.413156 4.742587 3.066915 4.066988 6.699081 6.099891 1.091415 2.155976 6.762605 3.479883 4.991268 6.134177 8.104477 8.222427 6.249000 4.697288 5.035748 4.801477 5.322006 5.705766 4.951020 4.193499 7.045623 6.787551 7.530142 0.000000 2.079015 7.398754 2.317383 4.168901 4.603083 5.801599 7.945786 3.983237 4.909315 5.218010 2.476420 4.657667 6.343232 6.340954 1.090430 2.161154 6.779825 2.793415 6.189967 7.024341 8.085370 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7.825246 6.870546 4.977875 5.788681 5.751440 5.479319 5.548141 4.491684 6.952757 5.845311 4.342529 3.194663 8.728638 9.124401 3.302051 8.976971 7.038743 4.905682 2.241518 1.076817 6.986899 9.688469 10.388274 5.060178 6.206477 6.242771 4.752438 5.296512 3.837076 3.776050 4.879839 9.098872 9.277853 8.731399 10.205051 4.334290 9.529305 7.950383 7.936885 3.831618 2.743529 0.000000 7.029868 6.443009 8.398764 5.006147 5.598780 3.248270 2.152812 6.944357 7.429588 5.785284 7.447591 4.582259 7.567590 6.701698 7.806687 8.891329 8.027802 9.921084 2.198373 3.168053 8.585477 7.688174 1.078532 11.109155 11.432650 7.647041 6.974495 8.462758 4.919346 6.446397 8.223522 6.672958 8.169680 7.195184 8.350171 8.541651 9.481659 8.664468 10.370528 9.530793 2.768630 4.182565 9.632781 7.898259 0.000000 5.077001 8.424829 5.167028 8.027165 7.004530 9.038483 10.920380 6.128613 7.123995 6.810838 5.282309 7.919615 8.055800 7.132842 4.737928 3.533524 6.643028 2.193485 9.894798 9.797666 7.815229 8.764738 10.973074 1.088842 2.082902 5.566098 7.810616 6.694279 7.616050 5.866127 7.638294 8.646837 8.826882 5.646113 4.907782 3.836841 3.837397 5.712122 2.500602 2.496190 9.758799 9.592186 8.067051 9.800048 11.883237 0.000000 6.180113 9.548591 6.942172 9.255221 8.232563 9.944829 11.645735 7.700903 8.936663 7.745095 6.827219 9.048636 9.852768 8.186863 5.582917 4.073836 7.717192 3.516027 10.622240 10.679415 8.962880 9.943059 11.609170 2.106953 1.084097 7.181082 9.562571 8.697048 8.309201 6.673594 9.448500 10.264268 10.739664 6.163638 6.010552 3.957529 3.969816 6.718528 4.130095 4.119362 10.453173 10.583013 9.215238 11.014526 12.404499 2.409054 0.000000 4.950526 8.820544 6.112454 7.961850 7.171336 8.605719 10.311438 6.838080 8.189059 6.733585 5.854845 7.795037 9.212467 7.460854 4.187660 2.689242 7.284258 2.837111 9.128897 9.436783 8.655272 9.442271 10.131525 2.122755 1.084538 6.522363 8.669581 8.109003 7.155820 5.650222 8.976324 9.497786 10.150780 4.562852 4.766444 2.435874 2.455209 6.415254 3.608545 3.597948 8.882336 9.492723 9.109978 10.515551 10.862232 3.070175 1.842670 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2706915 0.1474603 0.1228269 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2288.6193436936 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 -0.0553164071 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2283.5364609467 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 -0.0551722168 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2289.7621726346 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 -0.0553521725 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2292.8805410618 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 -0.0556099640 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2290.0212120830 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 -0.0554725504 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2290.1492919134 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 -0.0555169646 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2289.8195848499 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 -0.0555245301 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2289.3355429608 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 -0.0555554373 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2288.7503672857 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 -0.0555282524 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2288.8273075059 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 -0.0555508119 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2288.8100636600 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 -0.0555726111 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2288.8605558600 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 -0.0555889772 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2288.9044746120 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 -0.0555963769 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2288.9023810109 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 -0.0555972909 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2288.8823412187 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 -0.0555983324 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= 1.83D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.53986630018 -1164.71793923277 -0.178072932589 -1165.12265583935 -0.404716606587 -1165.22457363628 -0.101917796931 -1165.25476766581 -0.030194029521 -1165.25566891012 -0.000901244316 -1165.25579740904 -0.000128498922 -1165.25581269711 -0.000015288068 -1165.25581376009 -0.000001062981 -1165.25581397758 -0.000000217483 -1165.25581398425 -0.000000006678 -1165.25581398605 -0.000000001800 -1165.25581398623 -0.000000000181 -1165.25581398609 0.000000000147 -1165.25581398617 -0.000000000080 -1165.25581399 15 1.161151739097e+03 -7.322093325424e+03 2.693039414850e+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. 1.00362764e+00 1.28144573e+00 -7.01589139e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002052032 0.006840768 0.010036996 0.008807880 0.013371981 -0.009763237 -0.001666919 -0.009674918 -0.009476828 0.005899151 -0.006146765 -0.014396542 -0.000804703 0.002254399 -0.000470421 -0.000709092 -0.003309290 0.000475675 -0.000976395 0.014590596 0.005261312 -0.005841581 -0.004658500 0.000020224 -0.001349173 -0.001163602 -0.004082200 0.001733556 0.001506059 0.008634977 -0.005929708 0.003565991 -0.000031136 -0.002010414 0.001184590 0.004636229 -0.003144066 0.002816399 -0.000356835 0.008721229 -0.008989102 0.002360116 0.009921165 -0.006706104 -0.001653425 0.002688161 0.000313298 0.001182644 -0.001291009 -0.007597698 0.003755586 -0.001890636 -0.000336632 -0.000979830 0.010517450 -0.003500518 -0.003122746 -0.016590855 -0.000598084 0.002850090 -0.005858219 -0.003769066 0.004021086 -0.013213550 0.008023547 0.001105702 0.011682829 0.005635568 -0.000716701 -0.002991454 -0.001309208 -0.000192733 0.003346867 -0.000593129 0.003488708 0.001391011 -0.000335137 -0.000037043 0.002379871 0.000430087 0.000445100 0.000671931 -0.001911748 0.000032639 -0.000712729 0.000680932 -0.000974698 0.000441561 -0.001611540 -0.001068506 -0.000717090 -0.000425135 0.001839710 0.001333578 0.001395473 0.001347970 -0.001163288 0.000224228 -0.001917013 0.000022808 0.001643307 -0.000220652 -0.002558810 0.000870824 -0.001036764 -0.000325744 0.001431663 0.000348397 0.001120084 -0.001009532 -0.000132498 0.000374699 -0.000521824 -0.000006081 -0.000212233 -0.000810153 -0.001496128 -0.000978479 0.001780221 -0.000898000 -0.001002376 -0.001071991 -0.000547290 -0.000557547 -0.001582639 0.000223907 -0.000797911 -0.000114605 0.000345281 0.000619869 0.000240291 -0.000419238 0.000574596 0.000423629 0.000063228 -0.001812872 -0.001003697 0.000138756 -0.000312135 -0.001240933 0.001584759 0.001118659 0.000767701 -0.000202545 0.016590855 0.004465212 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.25974287738 -1165.25974427883 -0.000001401444 -1165.25974426124 0.000000017592 -1165.25974430386 -0.000000042623 -1165.25974430478 -0.000000000916 -1165.25974430517 -0.000000000394 -1165.25974430505 0.000000000122 -1165.25974430501 0.000000000033 -1165.25974430519 -0.000000000176 -1165.25974431 9 1.160491828554e+03 -7.294115642575e+03 2.679537326830e+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) PT74755.900S Thu Jan 20 11:07:27 2022 1.11200237e+00 1.23964500e+00 -7.11817761e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2597443 2.067E-9 6.616E-6 15.9305787,-11.9934747,-3.9371041,-4.4649529,-0.7865335,-4.4057713 C01 [X(C18H23N3O4)] -0.6249765 -0.9684826 1.396925 -0.000003246 -0.000001742 -0.000010320 -0.000006317 -0.000002856 0.000004780 -0.000000894 -0.000016997 -0.000015380 0.000003473 -0.000003522 0.000003890 0.000002700 -0.000007655 0.000020359 0.000016220 -0.000002964 0.000022622 0.000007509 0.000011449 0.000001021 -0.000009716 -0.000000544 -0.000007671 0.000001020 0.000001098 -0.000003944 0.000003045 -0.000002395 -0.000005734 0.000013776 0.000022502 0.000026016 -0.000011522 0.000007562 -0.000023985 -0.000002822 -0.000000643 0.000002039 0.000000761 0.000008630 -0.000005168 -0.000010741 0.000005880 0.000000468 0.000001940 -0.000011192 -0.000001830 -0.000002011 -0.000001369 0.000004697 0.000004093 0.000001073 0.000006113 -0.000004399 -0.000000960 -0.000010984 -0.000017381 -0.000007114 -0.000012462 -0.000001828 -0.000005699 0.000003123 0.000012930 0.000007311 -0.000006677 -0.000001919 -0.000000764 0.000006942 0.000000309 0.000000159 -0.000000551 0.000001572 0.000000465 -0.000002616 0.000002714 0.000000298 0.000002156 -0.000000576 -0.000002557 -0.000000111 -0.000000838 -0.000000806 0.000003152 0.000001017 0.000005826 -0.000003791 -0.000000957 0.000000649 0.000001981 0.000000346 -0.000002189 -0.000000258 0.000000272 -0.000000185 0.000000781 0.000000568 0.000001030 -0.000000341 -0.000001002 0.000001221 -0.000002273 0.000001048 -0.000000449 -0.000004083 0.000000319 0.000003542 0.000001750 -0.000000426 0.000000802 0.000004839 -0.000000534 -0.000000002 0.000000140 -0.000002247 -0.000000581 -0.000001903 0.000000164 -0.000003098 -0.000000159 0.000000196 0.000001271 -0.000002887 0.000002123 -0.000003078 0.000001980 0.000000644 -0.000000750 0.000000439 -0.000002277 -0.000001405 0.000002577 0.000001260 -0.000001901 -0.000000775 -0.000000625 0.000001364 0.000000913 0.000000958 -0.000000462 0.000000683 0.000001300 0.000001749 0.000000442 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 CONF1921 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 CONF1921 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/CONF1921/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 1.3484 1.4527 1.3683 1.365 1.2034 1.2144 1.4715 1.477 1.3691 1.4273 1.3897 1.3869 1.3052 1.385 1.5341 1.5339 1.0957 1.5302 1.091 1.0919 1.488 1.0884 1.0938 1.095 1.0921 1.0925 1.3608 1.5217 1.0908 1.0905 1.5296 1.0952 1.096 1.4353 1.0788 1.5046 1.0974 1.0975 1.3636 1.0758 1.0779 1.3576 1.0781 1.0768 1.0785 1.3319 1.0888 1.0841 1.0845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.4664 107.2999 115.8207 116.2216 123.6528 123.4269 129.4741 106.3577 105.8208 113.3521 112.876 105.2153 112.5164 107.1676 104.882 112.2318 109.0951 107.0769 110.9839 110.6713 106.5461 112.5475 109.0544 108.3421 110.9399 108.6202 107.1586 125.0276 110.7798 124.0104 123.9141 119.9703 116.0883 111.4178 111.5207 110.462 107.4454 107.8952 107.9378 117.3736 109.6739 132.93 110.1319 105.059 108.9266 111.2617 111.8444 109.3744 113.2013 108.9856 107.5357 110.1862 109.9329 106.7643 106.634 125.9181 127.4477 115.8134 109.4126 109.4302 108.8075 108.1758 104.6069 105.5609 120.9558 133.4794 111.5468 122.0007 126.4381 106.1046 127.4928 126.4025 110.2869 115.9601 133.7529 110.6879 121.3244 127.9874 127.0524 114.5628 118.3848 121.06 122.5835 116.3563 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3.819 179.0671 -107.8037 132.2896 15.197 178.5037 0.0064 0.159 -179.9427 135.2882 -95.3002 18.5054 -67.1098 62.3018 176.1074 -68.5772 167.8635 51.5467 135.6682 12.1089 -104.2079 -8.3526 169.7401 147.3137 -34.5936 -28.0468 153.7802 140.6973 -37.4756 172.5715 -6.8013 1.6059 -177.767 -171.5161 7.1859 -1.2909 177.4111 0.4075 -178.2242 0.6646 -179.5465 -59.2974 64.1307 179.0673 171.1086 -65.4633 49.4733 56.3336 179.7617 -65.3017 30.3971 -154.2971 160.2357 -24.4584 -83.6106 91.6952 -58.4631 61.5928 -178.3745 179.174 -60.7701 59.2626 61.0935 -178.8506 -58.8179 -65.152 112.9153 57.3518 -124.5808 174.8847 -7.048 -0.1571 179.969 -178.3345 1.7916 65.1173 -57.8734 -173.2526 -178.8062 58.2032 -57.176 -56.1572 -179.1478 65.4729 179.5456 56.1669 -57.9025 -58.1303 178.491 64.4216 59.2713 -64.1075 -178.1769 0.2477 -179.8657 -179.8809 0.0056 0.1154 -179.7944 123.8105 -56.0994 -123.0971 56.9931 -1.4339 178.7949 177.8249 -1.9464 -0.2509 179.8757 179.8609 -0.0125 -179.9083 -0.0642 -0.0015 179.8425 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00208 0.00211 0.00294 0.00306 0.00317 0.00350 0.00369 0.00455 0.00492 0.00621 0.00946 0.01127 0.01194 0.01234 0.01265 0.01416 0.01477 0.01841 0.01925 0.02194 0.02312 0.02620 0.02996 0.03442 0.03687 0.03819 0.03887 0.03892 0.03945 0.04031 0.04118 0.04267 0.04549 0.04578 0.04583 0.04592 0.04989 0.05225 0.05295 0.05497 0.05672 0.05911 0.06041 0.06329 0.06385 0.06695 0.07172 0.07201 0.08437 0.08788 0.09163 0.09609 0.09865 0.10046 0.10334 0.10529 0.10640 0.10698 0.11036 0.11448 0.11851 0.12207 0.13202 0.13415 0.13489 0.14012 0.14409 0.15658 0.16105 0.16767 0.18024 0.18382 0.19832 0.20334 0.20825 0.21282 0.21605 0.22112 0.22615 0.23092 0.23302 0.23444 0.23666 0.23945 0.24286 0.24382 0.25180 0.25633 0.28147 0.28435 0.30427 0.30576 0.31330 0.31919 0.31961 0.32093 0.32310 0.32406 0.32603 0.32889 0.32997 0.33213 0.33403 0.33512 0.33537 0.33689 0.33877 0.34172 0.34324 0.34430 0.34603 0.34629 0.35430 0.35482 0.35647 0.36512 0.36783 0.37049 0.37121 0.37248 0.37358 0.37587 0.37834 0.37882 0.38993 0.39334 0.42744 0.42968 0.45472 0.46435 0.46665 0.46733 0.54414 0.57917 0.62058 0.62728 0.82513 0.86977 Angle between quadratic step and forces= 74.57 degrees. 1 2 0.00030876 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 2.54817 2.74527 2.58578 2.57938 2.27415 2.29495 2.78080 2.79121 2.58725 2.69715 2.62616 2.62080 2.46642 2.61726 2.89903 2.89871 2.07058 2.89163 2.06177 2.06345 2.81183 2.05671 2.06698 2.06919 2.06381 2.06444 2.57162 2.87554 2.06128 2.06074 2.89061 2.06972 2.07107 2.71229 2.03870 2.84326 2.07381 2.07399 2.57675 2.03294 2.03691 2.56543 2.03736 2.03489 2.03813 2.51698 2.05761 2.04865 2.04948 2.06763 1.87274 2.02145 2.02845 2.15815 2.15421 2.25975 1.85629 1.84692 1.97837 1.97006 1.83635 1.96378 1.87043 1.83054 1.95881 1.90407 1.86884 1.93703 1.93158 1.85958 1.96432 1.90336 1.89093 1.93627 1.89578 1.87027 2.18214 1.93347 2.16439 2.16271 2.09388 2.02612 1.94461 1.94640 1.92792 1.87528 1.88313 1.88387 2.04856 1.91417 2.32007 1.92216 1.83363 1.90113 1.94188 1.95205 1.90894 1.97574 1.90216 1.87685 1.92311 1.91869 1.86339 1.86111 2.19769 2.22438 2.02132 1.90961 1.90992 1.89905 1.88802 1.82573 1.84239 2.11108 2.32965 1.94686 2.12931 2.20676 1.85188 2.22517 2.20614 1.92487 2.02389 2.33443 1.93187 2.11751 2.23380 2.21748 1.99950 2.06620 2.11290 2.13949 2.03080 0.06665 3.12531 -1.88153 2.30889 0.26524 3.11548 0.00011 0.00278 -3.14059 2.36122 -1.66330 0.32298 -1.17129 1.08737 3.07365 -1.19690 2.92977 0.89966 2.36786 0.21134 -1.81877 -0.14578 2.96252 2.57111 -0.60377 -0.48951 2.68397 2.45563 -0.65407 3.01194 -0.11871 0.02803 -3.10262 -2.99352 0.12542 -0.02253 3.09641 0.00711 -3.11060 0.01160 -3.13368 -1.03494 1.11929 3.12531 2.98641 -1.14255 0.86347 0.98321 3.13743 -1.13973 0.53053 -2.69299 2.79664 -0.42688 -1.45928 1.60038 -1.02037 1.07500 -3.11322 3.12718 -1.06064 1.03433 1.06628 -3.12153 -1.02657 -1.13712 1.97074 1.00098 -2.17435 3.05231 -0.12301 -0.00274 3.14105 -3.11252 0.03127 1.13651 -1.01008 -3.02383 -3.12076 1.01584 -0.99791 -0.98013 -3.12672 1.14272 3.13366 0.98030 -1.01059 -1.01456 3.11526 1.12437 1.03448 -1.11889 -3.10977 0.00432 -3.13925 -3.13951 0.00010 0.00201 -3.13800 2.16090 -0.97912 -2.14845 0.99472 -0.02503 3.12056 3.10363 -0.03397 -0.00438 3.13942 3.13916 -0.00022 -3.13999 -0.00112 -0.00003 3.13884 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00002 -0.00006 0.00001 -0.00001 0.00004 -0.00006 -0.00001 -0.00001 0.00004 0.00001 -0.00000 -0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00002 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00003 -0.00002 -0.00000 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00004 0.00004 -0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00003 -0.00004 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00002 0.00003 -0.00023 -0.00022 -0.00019 -0.00002 -0.00000 -0.00001 -0.00001 -0.00013 -0.00016 -0.00019 0.00006 0.00003 -0.00000 0.00006 0.00008 0.00006 -0.00014 -0.00012 -0.00014 -0.00002 0.00018 0.00019 0.00040 0.00002 -0.00018 -0.00022 -0.00041 -0.00006 -0.00010 0.00014 0.00010 0.00007 0.00024 -0.00013 0.00004 0.00007 -0.00011 0.00003 0.00000 0.00004 0.00007 0.00007 0.00009 0.00013 0.00012 0.00007 0.00010 0.00010 0.00009 0.00010 0.00008 0.00010 0.00013 0.00014 -0.00029 -0.00029 -0.00030 -0.00031 -0.00030 -0.00032 -0.00033 -0.00033 -0.00034 -0.00022 -0.00024 -0.00025 -0.00027 -0.00025 -0.00027 0.00001 -0.00001 0.00003 0.00001 0.00021 0.00024 0.00026 0.00019 0.00022 0.00025 0.00018 0.00021 0.00023 -0.00004 -0.00003 -0.00002 -0.00008 -0.00008 -0.00007 -0.00011 -0.00010 -0.00009 -0.00002 -0.00001 0.00000 0.00001 -0.00014 -0.00014 -0.00013 -0.00013 -0.00017 -0.00016 -0.00010 -0.00008 -0.00006 -0.00003 0.00002 0.00002 0.00001 0.00002 0.00002 0.00005 0.00002 0.00004 -0.00005 -0.00002 -0.00001 -0.00003 0.00003 -0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00006 0.00000 0.00002 0.00002 -0.00006 0.00001 -0.00001 0.00004 -0.00006 -0.00001 -0.00001 0.00004 0.00001 -0.00000 -0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00002 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00003 -0.00002 -0.00000 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00004 0.00004 -0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00003 -0.00004 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00002 0.00003 -0.00023 -0.00022 -0.00019 -0.00002 -0.00000 -0.00001 -0.00001 -0.00013 -0.00016 -0.00019 0.00006 0.00003 -0.00000 0.00006 0.00008 0.00006 -0.00014 -0.00012 -0.00014 -0.00002 0.00018 0.00019 0.00040 0.00002 -0.00018 -0.00022 -0.00041 -0.00006 -0.00010 0.00014 0.00010 0.00007 0.00024 -0.00013 0.00004 0.00007 -0.00011 0.00003 0.00000 0.00004 0.00007 0.00007 0.00009 0.00013 0.00012 0.00007 0.00010 0.00010 0.00009 0.00010 0.00008 0.00010 0.00013 0.00014 -0.00029 -0.00029 -0.00030 -0.00031 -0.00030 -0.00032 -0.00033 -0.00033 -0.00034 -0.00022 -0.00024 -0.00025 -0.00027 -0.00025 -0.00027 0.00001 -0.00001 0.00003 0.00001 0.00021 0.00024 0.00026 0.00019 0.00022 0.00025 0.00018 0.00021 0.00023 -0.00004 -0.00003 -0.00002 -0.00008 -0.00008 -0.00007 -0.00011 -0.00010 -0.00009 -0.00002 -0.00001 0.00000 0.00001 -0.00014 -0.00014 -0.00013 -0.00013 -0.00017 -0.00016 -0.00010 -0.00008 -0.00006 -0.00003 0.00002 0.00002 0.00001 0.00002 0.00002 0.00005 0.00002 0.00004 2.54813 2.74525 2.58577 2.57936 2.27418 2.29495 2.78081 2.79118 2.58726 2.69718 2.62614 2.62081 2.46645 2.61725 2.89902 2.89871 2.07058 2.89163 2.06177 2.06346 2.81184 2.05671 2.06698 2.06919 2.06381 2.06444 2.57163 2.87556 2.06128 2.06075 2.89060 2.06973 2.07106 2.71228 2.03870 2.84325 2.07382 2.07399 2.57676 2.03294 2.03691 2.56544 2.03736 2.03489 2.03813 2.51698 2.05761 2.04865 2.04948 2.06764 1.87274 2.02151 2.02845 2.15817 2.15423 2.25969 1.85630 1.84691 1.97840 1.97000 1.83634 1.96377 1.87047 1.83054 1.95881 1.90407 1.86882 1.93707 1.93157 1.85959 1.96435 1.90333 1.89094 1.93625 1.89576 1.87029 2.18214 1.93349 2.16438 2.16272 2.09390 2.02609 1.94459 1.94640 1.92793 1.87529 1.88314 1.88386 2.04858 1.91417 2.32005 1.92217 1.83361 1.90114 1.94188 1.95208 1.90892 1.97575 1.90212 1.87689 1.92310 1.91871 1.86337 1.86111 2.19769 2.22438 2.02132 1.90962 1.90993 1.89904 1.88803 1.82571 1.84238 2.11110 2.32964 1.94685 2.12931 2.20678 1.85187 2.22517 2.20615 1.92487 2.02392 2.33439 1.93188 2.11753 2.23377 2.21747 1.99950 2.06621 2.11290 2.13949 2.03080 0.06667 3.12534 -1.88176 2.30867 0.26505 3.11546 0.00011 0.00276 -3.14061 2.36109 -1.66347 0.32279 -1.17123 1.08740 3.07365 -1.19684 2.92985 0.89972 2.36771 0.21122 -1.81891 -0.14580 2.96270 2.57130 -0.60338 -0.48949 2.68380 2.45541 -0.65449 3.01188 -0.11880 0.02816 -3.10252 -2.99345 0.12566 -0.02266 3.09644 0.00718 -3.11071 0.01162 -3.13368 -1.03490 1.11937 3.12538 2.98650 -1.14242 0.86359 0.98327 3.13754 -1.13963 0.53062 -2.69289 2.79672 -0.42678 -1.45915 1.60053 -1.02066 1.07471 -3.11352 3.12687 -1.06094 1.03401 1.06595 -3.12186 -1.02690 -1.13734 1.97050 1.00072 -2.17462 3.05207 -0.12328 -0.00273 3.14104 -3.11249 0.03127 1.13672 -1.00984 -3.02357 -3.12057 1.01606 -0.99766 -0.97995 -3.12651 1.14295 3.13363 0.98026 -1.01061 -1.01465 3.11517 1.12430 1.03437 -1.11899 -3.10986 0.00430 -3.13926 -3.13951 0.00011 0.00187 -3.13814 2.16077 -0.97925 -2.14861 0.99456 -0.02513 3.12048 3.10357 -0.03400 -0.00436 3.13944 3.13918 -0.00020 -3.13997 -0.00107 -0.00001 3.13889 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001495 0.000309 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.301110e-08 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 1.3484 1.4527 1.3683 1.365 1.2034 1.2144 1.4715 1.477 1.3691 1.4273 1.3897 1.3869 1.3052 1.385 1.5341 1.5339 1.0957 1.5302 1.091 1.0919 1.488 1.0884 1.0938 1.095 1.0921 1.0925 1.3608 1.5217 1.0908 1.0905 1.5296 1.0952 1.096 1.4353 1.0788 1.5046 1.0974 1.0975 1.3636 1.0758 1.0779 1.3576 1.0781 1.0768 1.0785 1.3319 1.0888 1.0841 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.4664 107.2999 115.8207 116.2216 123.6528 123.4269 129.4741 106.3577 105.8208 113.3521 112.876 105.2153 112.5164 107.1676 104.882 112.2318 109.0951 107.0769 110.9839 110.6713 106.5461 112.5475 109.0544 108.3421 110.9399 108.6202 107.1586 125.0276 110.7798 124.0104 123.9141 119.9703 116.0883 111.4178 111.5207 110.462 107.4454 107.8952 107.9378 117.3736 109.6739 132.93 110.1319 105.059 108.9266 111.2617 111.8444 109.3744 113.2013 108.9856 107.5357 110.1862 109.9329 106.7643 106.634 125.9181 127.4477 115.8134 109.4126 109.4302 108.8075 108.1758 104.6069 105.5609 120.9558 133.4794 111.5468 122.0007 126.4381 106.1046 127.4928 126.4025 110.2869 115.9601 133.7529 110.6879 121.3244 127.9874 127.0524 114.5628 118.3848 121.06 122.5835 116.3563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3.819 179.0671 -107.8037 132.2896 15.197 178.5037 0.0064 0.159 -179.9427 135.2882 -95.3002 18.5054 -67.1098 62.3018 176.1074 -68.5772 167.8635 51.5467 135.6682 12.1089 -104.2079 -8.3526 169.7401 147.3137 -34.5936 -28.0468 153.7802 140.6973 -37.4756 172.5715 -6.8013 1.6059 -177.767 -171.5161 7.1859 -1.2909 177.4111 0.4075 -178.2242 0.6646 -179.5465 -59.2974 64.1307 179.0673 171.1086 -65.4633 49.4733 56.3336 179.7617 -65.3017 30.3971 -154.2971 160.2357 -24.4584 -83.6106 91.6952 -58.4631 61.5928 -178.3745 179.174 -60.7701 59.2626 61.0935 -178.8506 -58.8179 -65.152 112.9153 57.3518 -124.5808 174.8847 -7.048 -0.1571 179.969 -178.3345 1.7916 65.1173 -57.8734 -173.2526 -178.8062 58.2032 -57.176 -56.1572 -179.1478 65.4729 179.5456 56.1669 -57.9025 -58.1303 178.491 64.4216 59.2713 -64.1075 -178.1769 0.2477 -179.8657 -179.8809 0.0056 0.1154 -179.7944 123.8105 -56.0994 -123.0971 56.9931 -1.4339 178.7949 177.8249 -1.9464 -0.2509 179.8757 179.8609 -0.0125 -179.9083 -0.0642 -0.0015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2288.8823412187 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 -0.0555983324 0.000000 5.358694 0.000000 2.264802 6.178700 0.000000 3.076229 5.042687 3.546055 0.000000 2.675426 3.024128 3.604727 2.281389 0.000000 4.203384 3.964924 5.390180 2.289921 2.372811 0.000000 6.304822 4.407075 7.573967 4.434020 4.255566 2.226310 0.000000 2.374629 3.778646 2.422032 2.720109 1.471536 3.704383 5.663021 0.000000 3.703984 4.236230 2.870405 3.072371 2.511677 4.286048 6.097029 1.534098 0.000000 3.133778 2.441032 4.560463 3.580884 1.477043 2.913048 4.290352 2.498091 3.718540 0.000000 1.348435 5.172772 1.203427 2.856749 2.504655 4.379747 6.534125 1.533929 2.551215 3.385666 0.000000 3.055299 3.940585 3.978074 1.214436 1.369115 1.427272 3.609136 2.412521 3.058324 2.509466 3.005978 0.000000 4.910855 3.483250 4.343166 4.035981 3.024505 4.569732 5.924491 2.543869 1.530186 3.921139 3.908018 3.693389 0.000000 4.305801 1.368334 5.334799 4.721529 2.465996 3.957927 4.885315 3.088947 3.976421 1.487956 4.279379 3.647358 3.666864 0.000000 1.452734 6.775095 2.748144 4.030290 4.095468 5.310590 7.395753 3.746059 4.933898 4.472379 2.407514 4.256819 6.254622 5.668595 0.000000 2.438770 7.253404 3.646805 5.402328 4.984831 6.411305 8.371186 4.574759 5.867339 4.986939 3.367813 5.426864 7.074345 5.992553 1.521669 0.000000 4.906605 2.231151 5.761627 5.855962 3.577668 5.301042 6.198545 3.771913 4.612306 2.612317 4.835180 4.870293 4.237364 1.360841 6.166242 6.194614 0.000000 3.018322 7.301954 3.436800 6.013464 5.308119 7.147852 9.141142 4.540233 5.676512 5.327661 3.425819 6.013057 6.821420 6.023890 2.547406 1.529646 5.947993 0.000000 4.925018 5.272053 6.202466 2.852258 3.636958 1.389702 2.260938 4.879665 5.440127 4.121044 5.273252 2.480659 5.840925 5.260495 5.763678 6.941568 6.594505 7.888953 0.000000 5.261848 3.335342 6.426150 3.535070 3.007111 1.386870 1.305176 4.400959 4.858514 3.135933 5.375642 2.545052 4.701226 3.734098 6.471902 7.430047 5.079704 8.065887 2.222675 0.000000 6.210568 2.234062 6.832972 6.750282 4.526321 6.030066 6.578371 4.728746 5.210807 3.718934 5.977038 5.741506 4.418389 2.242801 7.522658 7.602239 1.435283 7.274765 7.352330 5.532540 0.000000 6.381706 1.364951 7.005901 6.287171 4.222383 5.319866 5.593859 4.686130 4.975753 3.595931 6.098235 5.238088 3.972548 2.201419 7.782207 8.102810 2.232491 7.946334 6.622186 4.613835 1.357566 0.000000 6.125583 5.446820 7.455430 4.104970 4.539657 2.192543 1.384994 5.896689 6.393133 4.766561 6.477603 3.564830 6.522604 5.681904 7.015152 8.100067 7.022322 9.041202 1.363558 2.146471 7.599896 6.724347 0.000000 4.404920 8.147622 4.868807 7.448035 6.529128 8.399723 10.277822 5.807582 6.951995 6.305457 4.852653 7.342874 7.963798 6.817397 3.915543 2.570588 6.487742 1.504587 9.158989 9.216807 7.771349 8.631620 10.242529 0.000000 5.134801 8.811735 5.971859 8.208611 7.286732 8.959017 10.720013 6.770408 8.032302 6.883565 5.829049 8.041963 9.016735 7.448628 4.499929 2.989742 7.117157 2.540238 9.611214 9.753452 8.430052 9.314315 10.635365 1.331927 0.000000 2.770354 3.495813 2.893351 3.772746 2.052390 4.423078 6.196610 1.095704 2.132213 2.447694 2.101625 3.287287 2.719297 2.616974 4.097508 4.576122 2.942789 4.285609 5.672952 4.908835 3.945102 4.169422 6.585450 5.359384 6.337383 0.000000 3.915995 4.841778 3.043088 2.482682 2.791931 4.014968 5.868255 2.153818 1.091043 4.201939 2.828447 2.815732 2.174295 4.691419 5.031366 6.179289 5.506706 6.177700 4.987952 4.736023 6.111448 5.719323 5.994218 7.554258 8.603336 3.036669 0.000000 3.982945 5.073765 2.554737 3.864814 3.417407 5.314179 7.180677 2.128285 1.091933 4.516682 2.671961 4.013983 2.171045 4.699202 5.032077 5.851951 5.093388 5.423917 6.423104 5.938996 5.691721 5.648017 7.435508 6.652944 7.833947 2.452897 1.749644 0.000000 3.715282 2.730838 5.374020 3.757371 2.101385 2.459265 3.488565 3.405075 4.545640 1.088365 4.176299 2.603476 4.688065 2.134499 4.925372 5.487982 3.322199 6.057704 3.496191 2.520683 4.286917 3.974242 3.956757 7.013488 7.444853 3.512433 4.852358 5.432527 0.000000 2.582531 3.338085 4.280053 3.979443 2.096394 3.669634 5.169254 2.680378 4.128135 1.093798 3.123841 3.100607 4.580604 2.109436 3.774128 4.049113 2.767186 4.404538 4.718231 4.092914 4.108482 4.308950 5.478543 5.301578 5.813138 2.459187 4.669892 4.736675 1.755945 0.000000 5.121371 3.207846 4.637344 4.823884 3.369041 5.183110 6.448602 2.800681 2.182684 3.905986 4.178953 4.332940 1.094970 3.305141 6.473407 7.074989 3.544475 6.656938 6.526803 5.195948 3.598554 3.384111 7.159795 7.643195 8.693419 2.523496 3.088565 2.537229 4.778403 4.465607 0.000000 5.076242 2.826807 4.929460 3.802836 2.733788 3.832853 4.935769 2.825316 2.181804 3.542002 4.286961 3.250227 1.092120 3.299969 6.480053 7.357777 4.125540 7.295641 5.113412 3.753368 4.238271 3.503801 5.639598 8.452192 9.405504 3.103054 2.539417 3.084899 4.108890 4.402280 1.763151 0.000000 5.815245 4.366869 4.938533 4.675129 4.030648 5.337539 6.574823 3.490357 2.168802 4.996879 4.707395 4.509601 1.092454 4.705256 7.093298 7.965729 5.211230 7.650397 6.524176 5.433250 5.214609 4.702677 7.165147 8.802879 9.913210 3.714882 2.514441 2.507444 5.718250 5.667410 1.768487 1.766660 0.000000 2.030676 7.069861 3.596412 3.971071 4.344251 5.063300 7.053261 4.324119 5.518647 4.681902 3.139101 4.224429 6.801585 6.027951 1.090781 2.170038 6.677105 3.495333 5.268390 6.283814 8.036195 8.183143 6.506165 4.731544 5.088572 4.799524 5.468342 5.768131 4.899668 4.053846 7.113477 6.878289 7.650527 0.000000 2.080220 7.383548 2.319199 4.160951 4.580976 5.821938 7.992534 3.980030 4.895703 5.211522 2.471359 4.646755 6.339638 6.348760 1.090497 2.177046 6.837410 2.795942 6.247987 7.047001 8.134126 8.367930 7.563494 4.217085 4.953316 4.431208 4.885553 4.822203 5.738422 4.620069 6.635378 6.688138 7.054551 1.779941 0.000000 2.661848 6.853655 4.338583 5.579773 4.871250 6.190232 7.975877 4.722364 6.154702 4.567134 3.785850 5.384202 7.207647 5.555126 2.144630 1.095247 5.732790 2.166936 6.725182 7.088520 7.165685 7.692621 7.769512 2.826420 2.927401 4.619343 6.530196 6.282391 4.953644 3.544430 7.139444 7.368397 8.179717 2.483034 3.067411 0.000000 3.363770 8.313300 4.401697 6.141241 5.972975 7.214112 9.159607 5.586303 6.822703 6.002207 4.283819 6.278413 8.090846 7.057079 2.126396 1.095962 7.264982 2.164257 7.592287 8.294585 8.679018 9.183668 8.766697 2.831177 2.940747 5.648299 7.048849 6.764706 6.418406 5.067092 8.131216 8.378618 8.950977 2.454527 2.517016 1.758733 0.000000 4.711307 3.270923 5.607079 6.221705 4.002850 5.891675 6.970254 3.979510 4.982879 3.015053 4.750054 5.327550 4.860465 2.176753 5.813003 5.598817 1.078833 5.228149 7.130881 5.850498 2.259851 3.280119 7.669315 5.592606 6.181121 3.026799 5.918281 5.299530 3.783718 2.755737 4.134725 4.913959 5.842607 6.402418 6.507611 5.111797 6.641287 0.000000 3.369284 7.886344 3.107152 6.115740 5.705683 7.551695 9.648239 4.747914 5.657887 5.974856 3.478051 6.310227 6.916090 6.681901 2.763115 2.158703 6.652869 1.097414 8.264742 8.551908 7.918841 8.536927 9.489561 2.129021 3.243232 4.617022 6.074553 5.241802 6.749021 5.157455 6.830102 7.499064 7.631431 3.763512 2.563215 3.068992 2.519007 5.998997 0.000000 2.676893 6.348643 3.012749 5.557512 4.553759 6.593136 8.547511 3.703567 4.837761 4.550758 2.846670 5.431916 5.868117 5.091207 2.776709 2.158999 4.956656 1.097509 7.486768 7.403139 6.244480 6.927764 8.589417 2.120968 3.232270 3.293981 5.468086 4.605179 5.394305 3.693836 5.624756 6.362334 6.717562 3.783082 3.097788 2.524742 3.067564 4.267722 1.736755 0.000000 4.733026 6.092707 5.960852 2.697042 4.008800 2.150951 3.321694 5.058293 5.637359 4.640092 5.147485 2.745312 6.282149 5.920781 5.343097 6.613332 7.211078 7.660844 1.075784 3.243664 8.086754 7.454325 2.243953 8.976464 9.411725 5.940191 5.076782 6.522934 4.128067 5.058037 7.018036 5.692739 6.938301 4.732289 5.735463 6.503834 7.147392 7.636045 7.953054 7.388101 0.000000 5.398307 2.357608 6.415619 3.959970 2.874816 2.160932 2.129910 4.164222 4.537348 2.844871 5.366322 2.874323 4.098715 3.020126 6.727801 7.574116 4.311665 8.024226 3.250990 1.077888 4.584520 3.579956 3.199027 9.109070 9.705564 4.487965 4.613487 5.604086 2.449224 3.910856 4.449291 3.101166 4.849125 6.700938 7.303852 7.218694 8.520236 5.191977 8.531156 7.248168 4.222692 0.000000 7.066940 3.273848 7.567363 7.764051 5.543679 7.107257 7.606569 5.603704 6.006443 4.743076 6.796472 6.787536 5.159220 3.289103 8.326500 8.277804 2.259666 7.804993 8.430160 6.589035 1.078124 2.177734 8.658484 8.143612 8.791178 4.730146 6.961867 6.358738 5.325525 5.024336 4.222733 5.093549 5.847810 8.903033 8.916722 7.842766 9.341492 2.747466 8.444072 6.769637 9.161769 5.620735 0.000000 7.304805 2.075915 7.825246 6.870546 4.977875 5.788681 5.751440 5.479319 5.548141 4.491684 6.952757 5.845311 4.342529 3.194663 8.728638 9.124401 3.302051 8.976971 7.038743 4.905682 2.241518 1.076817 6.986899 9.688469 10.388274 5.060178 6.206477 6.242771 4.752438 5.296512 3.837076 3.776050 4.879839 9.098872 9.277853 8.731399 10.205051 4.334290 9.529305 7.950383 7.936885 3.831618 2.743529 0.000000 7.029868 6.443009 8.398764 5.006147 5.598780 3.248270 2.152812 6.944357 7.429588 5.785284 7.447591 4.582259 7.567590 6.701698 7.806687 8.891329 8.027802 9.921084 2.198373 3.168053 8.585477 7.688174 1.078532 11.109155 11.432650 7.647041 6.974495 8.462758 4.919346 6.446397 8.223522 6.672958 8.169680 7.195184 8.350171 8.541651 9.481659 8.664468 10.370528 9.530793 2.768630 4.182565 9.632781 7.898259 0.000000 5.077001 8.424829 5.167028 8.027165 7.004530 9.038483 10.920380 6.128613 7.123995 6.810838 5.282309 7.919615 8.055800 7.132842 4.737928 3.533524 6.643028 2.193485 9.894798 9.797666 7.815229 8.764738 10.973074 1.088842 2.082902 5.566098 7.810616 6.694279 7.616050 5.866127 7.638294 8.646837 8.826882 5.646113 4.907782 3.836841 3.837397 5.712122 2.500602 2.496190 9.758799 9.592186 8.067051 9.800048 11.883237 0.000000 6.180113 9.548591 6.942172 9.255221 8.232563 9.944829 11.645735 7.700903 8.936663 7.745095 6.827219 9.048636 9.852768 8.186863 5.582917 4.073836 7.717192 3.516027 10.622240 10.679415 8.962880 9.943059 11.609170 2.106953 1.084097 7.181082 9.562571 8.697048 8.309201 6.673594 9.448500 10.264268 10.739664 6.163638 6.010552 3.957529 3.969816 6.718528 4.130095 4.119362 10.453173 10.583013 9.215238 11.014526 12.404499 2.409054 0.000000 4.950526 8.820544 6.112454 7.961850 7.171336 8.605719 10.311438 6.838080 8.189059 6.733585 5.854845 7.795037 9.212467 7.460854 4.187660 2.689242 7.284258 2.837111 9.128897 9.436783 8.655272 9.442271 10.131525 2.122755 1.084538 6.522363 8.669581 8.109003 7.155820 5.650222 8.976324 9.497786 10.150780 4.562852 4.766444 2.435874 2.455209 6.415254 3.608545 3.597948 8.882336 9.492723 9.109978 10.515551 10.862232 3.070175 1.842670 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2706915 0.1474603 0.1228269 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= 1.83D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25974430506 -1165.25974431 1 1.160491828024e+03 -7.294115644230e+03 2.679537329014e+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. 14886 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= 770000000 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 75.02% of shell-pairs survive, threshold= 0.20 IRatSp=75. 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= 2.16D+02 4.61D+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= 6.83D+01 1.65D+00. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 6.52D-01 5.91D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 3.62D-03 6.23D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 9.08D-06 2.62D-04. 125 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 1.49D-08 8.87D-06. 41 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 2.04D-11 3.90D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 2.62D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 889 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.836 4.423 251.880 1.815 6.234 208.930 355.814 -0.850 366.764 11.992 3.678 326.516 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT60926.100S Thu Jan 20 13:14:38 2022 1.11200137e+00 1.23964475e+00 -7.11817094e-01 2.58836144e+02 4.42332499e+00 2.51879869e+02 1.81540711e+00 6.23359891e+00 2.08929981e+02 -3.0897 -0.0005 0.0003 0.0005 1.2000 1.7771 12.7475 17.3556 40.4962 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7271 17.3522 40.4961 50.6077 53.5943 56.1929 60.6166 63.4541 71.0439 79.3060 89.4206 113.3295 130.6406 142.9069 167.3242 182.3376 190.3789 198.9892 213.9812 238.9776 255.3120 264.0244 303.5112 331.1583 349.9347 375.6035 378.3271 401.5620 478.0062 500.9800 515.1831 541.0387 564.9224 580.4911 608.8414 610.5654 641.0998 655.3858 670.5734 720.2286 747.8256 757.2791 758.1574 769.1168 775.7698 794.6920 801.3277 832.3654 847.2406 855.2569 888.2390 888.8440 894.4464 897.8168 906.6471 915.8473 935.2191 941.3111 948.4228 958.1799 972.8705 978.4315 1026.4306 1031.6057 1034.9048 1037.8642 1052.5249 1068.5082 1085.1858 1100.5814 1101.7156 1119.8822 1124.2881 1136.4323 1147.5351 1165.7222 1188.1830 1197.7859 1215.7936 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2.6116 2.2259 2.3806 2.3268 1.6375 1.6887 1.9682 1.2968 2.0010 2.3090 1.5856 2.6211 2.3034 2.9338 1.8115 2.2927 1.9710 1.8254 3.5251 2.1965 2.6977 1.3982 3.5250 1.9344 1.9892 1.3040 1.3704 1.4432 3.7269 1.3040 1.1180 1.2540 1.2563 1.7119 1.5350 1.4604 2.7350 1.9439 1.5576 1.6021 1.2521 2.0906 1.1898 1.0847 1.0929 1.0679 1.0914 1.1299 1.6001 1.4864 1.0994 4.4145 4.6134 6.3835 4.2679 11.3025 11.8988 1.0602 1.0612 1.0392 1.0968 1.0813 1.0694 1.0927 1.0632 1.0685 1.0975 1.0995 1.1032 1.0817 1.1093 1.0949 1.0671 1.1153 1.0939 1.0944 1.0963 1.0979 1.1061 1.1036 0.0005 0.0010 0.0040 0.0064 0.0059 0.0075 0.0096 0.0145 0.0143 0.0193 0.0136 0.0368 0.0612 0.0451 0.0307 0.0473 0.0478 0.0745 0.1441 0.1737 0.0673 0.1509 0.2414 0.1947 0.2862 0.3814 0.5976 0.2155 0.4251 0.6453 0.7351 0.6614 0.2271 0.4997 0.9189 0.6554 0.9820 1.0675 1.0913 1.6619 0.5431 0.4472 0.7365 1.0168 1.0478 0.8990 0.5844 0.5592 1.2244 0.5510 0.6453 0.6313 1.0501 1.2187 2.7237 3.1185 1.6024 0.7503 1.3841 1.2041 1.3275 1.3124 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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 20-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/CONF1921/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pefurazoate CONF1921 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 2288.8823412187 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 -0.0555983324 0.000000 5.358694 0.000000 2.264802 6.178700 0.000000 3.076229 5.042687 3.546055 0.000000 2.675426 3.024128 3.604727 2.281389 0.000000 4.203384 3.964924 5.390180 2.289921 2.372811 0.000000 6.304822 4.407075 7.573967 4.434020 4.255566 2.226310 0.000000 2.374629 3.778646 2.422032 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2.174295 4.691419 5.031366 6.179289 5.506706 6.177700 4.987952 4.736023 6.111448 5.719323 5.994218 7.554258 8.603336 3.036669 0.000000 3.982945 5.073765 2.554737 3.864814 3.417407 5.314179 7.180677 2.128285 1.091933 4.516682 2.671961 4.013983 2.171045 4.699202 5.032077 5.851951 5.093388 5.423917 6.423104 5.938996 5.691721 5.648017 7.435508 6.652944 7.833947 2.452897 1.749644 0.000000 3.715282 2.730838 5.374020 3.757371 2.101385 2.459265 3.488565 3.405075 4.545640 1.088365 4.176299 2.603476 4.688065 2.134499 4.925372 5.487982 3.322199 6.057704 3.496191 2.520683 4.286917 3.974242 3.956757 7.013488 7.444853 3.512433 4.852358 5.432527 0.000000 2.582531 3.338085 4.280053 3.979443 2.096394 3.669634 5.169254 2.680378 4.128135 1.093798 3.123841 3.100607 4.580604 2.109436 3.774128 4.049113 2.767186 4.404538 4.718231 4.092914 4.108482 4.308950 5.478543 5.301578 5.813138 2.459187 4.669892 4.736675 1.755945 0.000000 5.121371 3.207846 4.637344 4.823884 3.369041 5.183110 6.448602 2.800681 2.182684 3.905986 4.178953 4.332940 1.094970 3.305141 6.473407 7.074989 3.544475 6.656938 6.526803 5.195948 3.598554 3.384111 7.159795 7.643195 8.693419 2.523496 3.088565 2.537229 4.778403 4.465607 0.000000 5.076242 2.826807 4.929460 3.802836 2.733788 3.832853 4.935769 2.825316 2.181804 3.542002 4.286961 3.250227 1.092120 3.299969 6.480053 7.357777 4.125540 7.295641 5.113412 3.753368 4.238271 3.503801 5.639598 8.452192 9.405504 3.103054 2.539417 3.084899 4.108890 4.402280 1.763151 0.000000 5.815245 4.366869 4.938533 4.675129 4.030648 5.337539 6.574823 3.490357 2.168802 4.996879 4.707395 4.509601 1.092454 4.705256 7.093298 7.965729 5.211230 7.650397 6.524176 5.433250 5.214609 4.702677 7.165147 8.802879 9.913210 3.714882 2.514441 2.507444 5.718250 5.667410 1.768487 1.766660 0.000000 2.030676 7.069861 3.596412 3.971071 4.344251 5.063300 7.053261 4.324119 5.518647 4.681902 3.139101 4.224429 6.801585 6.027951 1.090781 2.170038 6.677105 3.495333 5.268390 6.283814 8.036195 8.183143 6.506165 4.731544 5.088572 4.799524 5.468342 5.768131 4.899668 4.053846 7.113477 6.878289 7.650527 0.000000 2.080220 7.383548 2.319199 4.160951 4.580976 5.821938 7.992534 3.980030 4.895703 5.211522 2.471359 4.646755 6.339638 6.348760 1.090497 2.177046 6.837410 2.795942 6.247987 7.047001 8.134126 8.367930 7.563494 4.217085 4.953316 4.431208 4.885553 4.822203 5.738422 4.620069 6.635378 6.688138 7.054551 1.779941 0.000000 2.661848 6.853655 4.338583 5.579773 4.871250 6.190232 7.975877 4.722364 6.154702 4.567134 3.785850 5.384202 7.207647 5.555126 2.144630 1.095247 5.732790 2.166936 6.725182 7.088520 7.165685 7.692621 7.769512 2.826420 2.927401 4.619343 6.530196 6.282391 4.953644 3.544430 7.139444 7.368397 8.179717 2.483034 3.067411 0.000000 3.363770 8.313300 4.401697 6.141241 5.972975 7.214112 9.159607 5.586303 6.822703 6.002207 4.283819 6.278413 8.090846 7.057079 2.126396 1.095962 7.264982 2.164257 7.592287 8.294585 8.679018 9.183668 8.766697 2.831177 2.940747 5.648299 7.048849 6.764706 6.418406 5.067092 8.131216 8.378618 8.950977 2.454527 2.517016 1.758733 0.000000 4.711307 3.270923 5.607079 6.221705 4.002850 5.891675 6.970254 3.979510 4.982879 3.015053 4.750054 5.327550 4.860465 2.176753 5.813003 5.598817 1.078833 5.228149 7.130881 5.850498 2.259851 3.280119 7.669315 5.592606 6.181121 3.026799 5.918281 5.299530 3.783718 2.755737 4.134725 4.913959 5.842607 6.402418 6.507611 5.111797 6.641287 0.000000 3.369284 7.886344 3.107152 6.115740 5.705683 7.551695 9.648239 4.747914 5.657887 5.974856 3.478051 6.310227 6.916090 6.681901 2.763115 2.158703 6.652869 1.097414 8.264742 8.551908 7.918841 8.536927 9.489561 2.129021 3.243232 4.617022 6.074553 5.241802 6.749021 5.157455 6.830102 7.499064 7.631431 3.763512 2.563215 3.068992 2.519007 5.998997 0.000000 2.676893 6.348643 3.012749 5.557512 4.553759 6.593136 8.547511 3.703567 4.837761 4.550758 2.846670 5.431916 5.868117 5.091207 2.776709 2.158999 4.956656 1.097509 7.486768 7.403139 6.244480 6.927764 8.589417 2.120968 3.232270 3.293981 5.468086 4.605179 5.394305 3.693836 5.624756 6.362334 6.717562 3.783082 3.097788 2.524742 3.067564 4.267722 1.736755 0.000000 4.733026 6.092707 5.960852 2.697042 4.008800 2.150951 3.321694 5.058293 5.637359 4.640092 5.147485 2.745312 6.282149 5.920781 5.343097 6.613332 7.211078 7.660844 1.075784 3.243664 8.086754 7.454325 2.243953 8.976464 9.411725 5.940191 5.076782 6.522934 4.128067 5.058037 7.018036 5.692739 6.938301 4.732289 5.735463 6.503834 7.147392 7.636045 7.953054 7.388101 0.000000 5.398307 2.357608 6.415619 3.959970 2.874816 2.160932 2.129910 4.164222 4.537348 2.844871 5.366322 2.874323 4.098715 3.020126 6.727801 7.574116 4.311665 8.024226 3.250990 1.077888 4.584520 3.579956 3.199027 9.109070 9.705564 4.487965 4.613487 5.604086 2.449224 3.910856 4.449291 3.101166 4.849125 6.700938 7.303852 7.218694 8.520236 5.191977 8.531156 7.248168 4.222692 0.000000 7.066940 3.273848 7.567363 7.764051 5.543679 7.107257 7.606569 5.603704 6.006443 4.743076 6.796472 6.787536 5.159220 3.289103 8.326500 8.277804 2.259666 7.804993 8.430160 6.589035 1.078124 2.177734 8.658484 8.143612 8.791178 4.730146 6.961867 6.358738 5.325525 5.024336 4.222733 5.093549 5.847810 8.903033 8.916722 7.842766 9.341492 2.747466 8.444072 6.769637 9.161769 5.620735 0.000000 7.304805 2.075915 7.825246 6.870546 4.977875 5.788681 5.751440 5.479319 5.548141 4.491684 6.952757 5.845311 4.342529 3.194663 8.728638 9.124401 3.302051 8.976971 7.038743 4.905682 2.241518 1.076817 6.986899 9.688469 10.388274 5.060178 6.206477 6.242771 4.752438 5.296512 3.837076 3.776050 4.879839 9.098872 9.277853 8.731399 10.205051 4.334290 9.529305 7.950383 7.936885 3.831618 2.743529 0.000000 7.029868 6.443009 8.398764 5.006147 5.598780 3.248270 2.152812 6.944357 7.429588 5.785284 7.447591 4.582259 7.567590 6.701698 7.806687 8.891329 8.027802 9.921084 2.198373 3.168053 8.585477 7.688174 1.078532 11.109155 11.432650 7.647041 6.974495 8.462758 4.919346 6.446397 8.223522 6.672958 8.169680 7.195184 8.350171 8.541651 9.481659 8.664468 10.370528 9.530793 2.768630 4.182565 9.632781 7.898259 0.000000 5.077001 8.424829 5.167028 8.027165 7.004530 9.038483 10.920380 6.128613 7.123995 6.810838 5.282309 7.919615 8.055800 7.132842 4.737928 3.533524 6.643028 2.193485 9.894798 9.797666 7.815229 8.764738 10.973074 1.088842 2.082902 5.566098 7.810616 6.694279 7.616050 5.866127 7.638294 8.646837 8.826882 5.646113 4.907782 3.836841 3.837397 5.712122 2.500602 2.496190 9.758799 9.592186 8.067051 9.800048 11.883237 0.000000 6.180113 9.548591 6.942172 9.255221 8.232563 9.944829 11.645735 7.700903 8.936663 7.745095 6.827219 9.048636 9.852768 8.186863 5.582917 4.073836 7.717192 3.516027 10.622240 10.679415 8.962880 9.943059 11.609170 2.106953 1.084097 7.181082 9.562571 8.697048 8.309201 6.673594 9.448500 10.264268 10.739664 6.163638 6.010552 3.957529 3.969816 6.718528 4.130095 4.119362 10.453173 10.583013 9.215238 11.014526 12.404499 2.409054 0.000000 4.950526 8.820544 6.112454 7.961850 7.171336 8.605719 10.311438 6.838080 8.189059 6.733585 5.854845 7.795037 9.212467 7.460854 4.187660 2.689242 7.284258 2.837111 9.128897 9.436783 8.655272 9.442271 10.131525 2.122755 1.084538 6.522363 8.669581 8.109003 7.155820 5.650222 8.976324 9.497786 10.150780 4.562852 4.766444 2.435874 2.455209 6.415254 3.608545 3.597948 8.882336 9.492723 9.109978 10.515551 10.862232 3.070175 1.842670 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2706915 0.1474603 0.1228269 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= 1.83D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25974430520 -1165.25974431 1 1.160491829420e+03 -7.294115643454e+03 2.679537326842e+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. PT378.400S Thu Jan 20 13:15:27 2022 GINC-ESTREMERA PAULAPLA 20-Jan-2022 0 Wavefunction pefurazoate CONF1921 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2597443 RMSD=4.267e-09 Dipole=-0.6249764,-0.9684836,1.3969256 Quadrupole=15.9305849,-11.9934848,-3.9371001,-4.4649433,-0.7865432,-4.4057745 PG=C01 [X(C18H23N3O4)] 0 1.254581468 -1.6075960227 -0.2237093839 0 -2.2217957821 2.2842633215 0.994416612 0 0.155479185 -2.6116062029 -1.9305386966 0 1.3256796543 0.7222756275 -2.2311532702 0 -0.1237724011 0.6721704991 -0.4700979945 0 1.2776600577 2.5486971797 -0.8507129514 0 1.2433991403 4.6970620316 -0.2677794583 0 -0.7313116789 -0.5601745723 -0.9970134623 0 -1.5589953546 -0.3344631555 -2.2688040255 0 -0.2323664393 0.8697716149 0.9896336114 0 0.2782220261 -1.7050711287 -1.1486406492 0 0.850969495 1.2443374248 -1.2427421021 0 -2.7054576817 0.6541081494 -2.045599397 0 -1.6305132252 1.1289075404 1.4278645232 0 2.292742179 -2.623583864 -0.2030372326 0 2.1136732609 -3.5308429842 1.0053878444 0 -2.5128527142 0.4171981896 2.1807498296 0 0.8240444192 -4.3519978795 0.9566137013 0 2.5387830367 3.0590497006 -1.1342293412 0 0.5348412389 3.6034595231 -0.3416888657 0 -3.7279366985 1.1801032233 2.2205493355 0 -3.4958407006 2.2966576186 1.4840556418 0 2.4986425339 4.3670874922 -0.751193315 0 0.5929257243 -5.2785165481 2.1193390943 0 1.385163198 -5.4538932987 3.1755735139 0 -1.4229040479 -0.8963422106 -0.2164633307 0 -0.8992901558 0.0063294096 -3.0681943869 0 -1.9443930891 -1.3083344577 -2.5776106793 0 0.425921084 1.6835200402 1.2879769931 0 0.1275104285 -0.0353731378 1.487223465 0 -3.3803789249 0.311640285 -1.2542984234 0 -2.3341453896 1.6393614631 -1.7555504386 0 -3.2920718481 0.7713379137 -2.959709472 0 3.2305261481 -2.0693999675 -0.1460839041 0 2.2591810726 -3.1826759747 -1.1387051194 0 2.1396831878 -2.9217093766 1.9152477092 0 2.9809981942 -4.199488993 1.0477168083 0 -2.3198578796 -0.5340844366 2.6515944556 0 0.7986284367 -4.9363773051 0.0280812697 0 -0.0369104 -3.6755018033 0.8815371951 0 3.2991199694 2.4406046019 -1.5777664085 0 -0.503651661 3.494173158 -0.0744206794 0 -4.6453283623 0.9270918354 2.7272334033 0 -4.0928489035 3.1539478845 1.2229632409 0 3.2921802407 5.0962136231 -0.7948199273 0 -0.3287622535 -5.8554013981 2.0621403655 0 1.1227932368 -6.1528556816 3.9616268063 0 2.3193258199 -4.9172778443 3.3004978492 Gaussian 16 20-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/CONF1921/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pefurazoate CONF1921 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 2288.8823412187 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 -0.0555983324 0.000000 5.358694 0.000000 2.264802 6.178700 0.000000 3.076229 5.042687 3.546055 0.000000 2.675426 3.024128 3.604727 2.281389 0.000000 4.203384 3.964924 5.390180 2.289921 2.372811 0.000000 6.304822 4.407075 7.573967 4.434020 4.255566 2.226310 0.000000 2.374629 3.778646 2.422032 2.720109 1.471536 3.704383 5.663021 0.000000 3.703984 4.236230 2.870405 3.072371 2.511677 4.286048 6.097029 1.534098 0.000000 3.133778 2.441032 4.560463 3.580884 1.477043 2.913048 4.290352 2.498091 3.718540 0.000000 1.348435 5.172772 1.203427 2.856749 2.504655 4.379747 6.534125 1.533929 2.551215 3.385666 0.000000 3.055299 3.940585 3.978074 1.214436 1.369115 1.427272 3.609136 2.412521 3.058324 2.509466 3.005978 0.000000 4.910855 3.483250 4.343166 4.035981 3.024505 4.569732 5.924491 2.543869 1.530186 3.921139 3.908018 3.693389 0.000000 4.305801 1.368334 5.334799 4.721529 2.465996 3.957927 4.885315 3.088947 3.976421 1.487956 4.279379 3.647358 3.666864 0.000000 1.452734 6.775095 2.748144 4.030290 4.095468 5.310590 7.395753 3.746059 4.933898 4.472379 2.407514 4.256819 6.254622 5.668595 0.000000 2.438770 7.253404 3.646805 5.402328 4.984831 6.411305 8.371186 4.574759 5.867339 4.986939 3.367813 5.426864 7.074345 5.992553 1.521669 0.000000 4.906605 2.231151 5.761627 5.855962 3.577668 5.301042 6.198545 3.771913 4.612306 2.612317 4.835180 4.870293 4.237364 1.360841 6.166242 6.194614 0.000000 3.018322 7.301954 3.436800 6.013464 5.308119 7.147852 9.141142 4.540233 5.676512 5.327661 3.425819 6.013057 6.821420 6.023890 2.547406 1.529646 5.947993 0.000000 4.925018 5.272053 6.202466 2.852258 3.636958 1.389702 2.260938 4.879665 5.440127 4.121044 5.273252 2.480659 5.840925 5.260495 5.763678 6.941568 6.594505 7.888953 0.000000 5.261848 3.335342 6.426150 3.535070 3.007111 1.386870 1.305176 4.400959 4.858514 3.135933 5.375642 2.545052 4.701226 3.734098 6.471902 7.430047 5.079704 8.065887 2.222675 0.000000 6.210568 2.234062 6.832972 6.750282 4.526321 6.030066 6.578371 4.728746 5.210807 3.718934 5.977038 5.741506 4.418389 2.242801 7.522658 7.602239 1.435283 7.274765 7.352330 5.532540 0.000000 6.381706 1.364951 7.005901 6.287171 4.222383 5.319866 5.593859 4.686130 4.975753 3.595931 6.098235 5.238088 3.972548 2.201419 7.782207 8.102810 2.232491 7.946334 6.622186 4.613835 1.357566 0.000000 6.125583 5.446820 7.455430 4.104970 4.539657 2.192543 1.384994 5.896689 6.393133 4.766561 6.477603 3.564830 6.522604 5.681904 7.015152 8.100067 7.022322 9.041202 1.363558 2.146471 7.599896 6.724347 0.000000 4.404920 8.147622 4.868807 7.448035 6.529128 8.399723 10.277822 5.807582 6.951995 6.305457 4.852653 7.342874 7.963798 6.817397 3.915543 2.570588 6.487742 1.504587 9.158989 9.216807 7.771349 8.631620 10.242529 0.000000 5.134801 8.811735 5.971859 8.208611 7.286732 8.959017 10.720013 6.770408 8.032302 6.883565 5.829049 8.041963 9.016735 7.448628 4.499929 2.989742 7.117157 2.540238 9.611214 9.753452 8.430052 9.314315 10.635365 1.331927 0.000000 2.770354 3.495813 2.893351 3.772746 2.052390 4.423078 6.196610 1.095704 2.132213 2.447694 2.101625 3.287287 2.719297 2.616974 4.097508 4.576122 2.942789 4.285609 5.672952 4.908835 3.945102 4.169422 6.585450 5.359384 6.337383 0.000000 3.915995 4.841778 3.043088 2.482682 2.791931 4.014968 5.868255 2.153818 1.091043 4.201939 2.828447 2.815732 2.174295 4.691419 5.031366 6.179289 5.506706 6.177700 4.987952 4.736023 6.111448 5.719323 5.994218 7.554258 8.603336 3.036669 0.000000 3.982945 5.073765 2.554737 3.864814 3.417407 5.314179 7.180677 2.128285 1.091933 4.516682 2.671961 4.013983 2.171045 4.699202 5.032077 5.851951 5.093388 5.423917 6.423104 5.938996 5.691721 5.648017 7.435508 6.652944 7.833947 2.452897 1.749644 0.000000 3.715282 2.730838 5.374020 3.757371 2.101385 2.459265 3.488565 3.405075 4.545640 1.088365 4.176299 2.603476 4.688065 2.134499 4.925372 5.487982 3.322199 6.057704 3.496191 2.520683 4.286917 3.974242 3.956757 7.013488 7.444853 3.512433 4.852358 5.432527 0.000000 2.582531 3.338085 4.280053 3.979443 2.096394 3.669634 5.169254 2.680378 4.128135 1.093798 3.123841 3.100607 4.580604 2.109436 3.774128 4.049113 2.767186 4.404538 4.718231 4.092914 4.108482 4.308950 5.478543 5.301578 5.813138 2.459187 4.669892 4.736675 1.755945 0.000000 5.121371 3.207846 4.637344 4.823884 3.369041 5.183110 6.448602 2.800681 2.182684 3.905986 4.178953 4.332940 1.094970 3.305141 6.473407 7.074989 3.544475 6.656938 6.526803 5.195948 3.598554 3.384111 7.159795 7.643195 8.693419 2.523496 3.088565 2.537229 4.778403 4.465607 0.000000 5.076242 2.826807 4.929460 3.802836 2.733788 3.832853 4.935769 2.825316 2.181804 3.542002 4.286961 3.250227 1.092120 3.299969 6.480053 7.357777 4.125540 7.295641 5.113412 3.753368 4.238271 3.503801 5.639598 8.452192 9.405504 3.103054 2.539417 3.084899 4.108890 4.402280 1.763151 0.000000 5.815245 4.366869 4.938533 4.675129 4.030648 5.337539 6.574823 3.490357 2.168802 4.996879 4.707395 4.509601 1.092454 4.705256 7.093298 7.965729 5.211230 7.650397 6.524176 5.433250 5.214609 4.702677 7.165147 8.802879 9.913210 3.714882 2.514441 2.507444 5.718250 5.667410 1.768487 1.766660 0.000000 2.030676 7.069861 3.596412 3.971071 4.344251 5.063300 7.053261 4.324119 5.518647 4.681902 3.139101 4.224429 6.801585 6.027951 1.090781 2.170038 6.677105 3.495333 5.268390 6.283814 8.036195 8.183143 6.506165 4.731544 5.088572 4.799524 5.468342 5.768131 4.899668 4.053846 7.113477 6.878289 7.650527 0.000000 2.080220 7.383548 2.319199 4.160951 4.580976 5.821938 7.992534 3.980030 4.895703 5.211522 2.471359 4.646755 6.339638 6.348760 1.090497 2.177046 6.837410 2.795942 6.247987 7.047001 8.134126 8.367930 7.563494 4.217085 4.953316 4.431208 4.885553 4.822203 5.738422 4.620069 6.635378 6.688138 7.054551 1.779941 0.000000 2.661848 6.853655 4.338583 5.579773 4.871250 6.190232 7.975877 4.722364 6.154702 4.567134 3.785850 5.384202 7.207647 5.555126 2.144630 1.095247 5.732790 2.166936 6.725182 7.088520 7.165685 7.692621 7.769512 2.826420 2.927401 4.619343 6.530196 6.282391 4.953644 3.544430 7.139444 7.368397 8.179717 2.483034 3.067411 0.000000 3.363770 8.313300 4.401697 6.141241 5.972975 7.214112 9.159607 5.586303 6.822703 6.002207 4.283819 6.278413 8.090846 7.057079 2.126396 1.095962 7.264982 2.164257 7.592287 8.294585 8.679018 9.183668 8.766697 2.831177 2.940747 5.648299 7.048849 6.764706 6.418406 5.067092 8.131216 8.378618 8.950977 2.454527 2.517016 1.758733 0.000000 4.711307 3.270923 5.607079 6.221705 4.002850 5.891675 6.970254 3.979510 4.982879 3.015053 4.750054 5.327550 4.860465 2.176753 5.813003 5.598817 1.078833 5.228149 7.130881 5.850498 2.259851 3.280119 7.669315 5.592606 6.181121 3.026799 5.918281 5.299530 3.783718 2.755737 4.134725 4.913959 5.842607 6.402418 6.507611 5.111797 6.641287 0.000000 3.369284 7.886344 3.107152 6.115740 5.705683 7.551695 9.648239 4.747914 5.657887 5.974856 3.478051 6.310227 6.916090 6.681901 2.763115 2.158703 6.652869 1.097414 8.264742 8.551908 7.918841 8.536927 9.489561 2.129021 3.243232 4.617022 6.074553 5.241802 6.749021 5.157455 6.830102 7.499064 7.631431 3.763512 2.563215 3.068992 2.519007 5.998997 0.000000 2.676893 6.348643 3.012749 5.557512 4.553759 6.593136 8.547511 3.703567 4.837761 4.550758 2.846670 5.431916 5.868117 5.091207 2.776709 2.158999 4.956656 1.097509 7.486768 7.403139 6.244480 6.927764 8.589417 2.120968 3.232270 3.293981 5.468086 4.605179 5.394305 3.693836 5.624756 6.362334 6.717562 3.783082 3.097788 2.524742 3.067564 4.267722 1.736755 0.000000 4.733026 6.092707 5.960852 2.697042 4.008800 2.150951 3.321694 5.058293 5.637359 4.640092 5.147485 2.745312 6.282149 5.920781 5.343097 6.613332 7.211078 7.660844 1.075784 3.243664 8.086754 7.454325 2.243953 8.976464 9.411725 5.940191 5.076782 6.522934 4.128067 5.058037 7.018036 5.692739 6.938301 4.732289 5.735463 6.503834 7.147392 7.636045 7.953054 7.388101 0.000000 5.398307 2.357608 6.415619 3.959970 2.874816 2.160932 2.129910 4.164222 4.537348 2.844871 5.366322 2.874323 4.098715 3.020126 6.727801 7.574116 4.311665 8.024226 3.250990 1.077888 4.584520 3.579956 3.199027 9.109070 9.705564 4.487965 4.613487 5.604086 2.449224 3.910856 4.449291 3.101166 4.849125 6.700938 7.303852 7.218694 8.520236 5.191977 8.531156 7.248168 4.222692 0.000000 7.066940 3.273848 7.567363 7.764051 5.543679 7.107257 7.606569 5.603704 6.006443 4.743076 6.796472 6.787536 5.159220 3.289103 8.326500 8.277804 2.259666 7.804993 8.430160 6.589035 1.078124 2.177734 8.658484 8.143612 8.791178 4.730146 6.961867 6.358738 5.325525 5.024336 4.222733 5.093549 5.847810 8.903033 8.916722 7.842766 9.341492 2.747466 8.444072 6.769637 9.161769 5.620735 0.000000 7.304805 2.075915 7.825246 6.870546 4.977875 5.788681 5.751440 5.479319 5.548141 4.491684 6.952757 5.845311 4.342529 3.194663 8.728638 9.124401 3.302051 8.976971 7.038743 4.905682 2.241518 1.076817 6.986899 9.688469 10.388274 5.060178 6.206477 6.242771 4.752438 5.296512 3.837076 3.776050 4.879839 9.098872 9.277853 8.731399 10.205051 4.334290 9.529305 7.950383 7.936885 3.831618 2.743529 0.000000 7.029868 6.443009 8.398764 5.006147 5.598780 3.248270 2.152812 6.944357 7.429588 5.785284 7.447591 4.582259 7.567590 6.701698 7.806687 8.891329 8.027802 9.921084 2.198373 3.168053 8.585477 7.688174 1.078532 11.109155 11.432650 7.647041 6.974495 8.462758 4.919346 6.446397 8.223522 6.672958 8.169680 7.195184 8.350171 8.541651 9.481659 8.664468 10.370528 9.530793 2.768630 4.182565 9.632781 7.898259 0.000000 5.077001 8.424829 5.167028 8.027165 7.004530 9.038483 10.920380 6.128613 7.123995 6.810838 5.282309 7.919615 8.055800 7.132842 4.737928 3.533524 6.643028 2.193485 9.894798 9.797666 7.815229 8.764738 10.973074 1.088842 2.082902 5.566098 7.810616 6.694279 7.616050 5.866127 7.638294 8.646837 8.826882 5.646113 4.907782 3.836841 3.837397 5.712122 2.500602 2.496190 9.758799 9.592186 8.067051 9.800048 11.883237 0.000000 6.180113 9.548591 6.942172 9.255221 8.232563 9.944829 11.645735 7.700903 8.936663 7.745095 6.827219 9.048636 9.852768 8.186863 5.582917 4.073836 7.717192 3.516027 10.622240 10.679415 8.962880 9.943059 11.609170 2.106953 1.084097 7.181082 9.562571 8.697048 8.309201 6.673594 9.448500 10.264268 10.739664 6.163638 6.010552 3.957529 3.969816 6.718528 4.130095 4.119362 10.453173 10.583013 9.215238 11.014526 12.404499 2.409054 0.000000 4.950526 8.820544 6.112454 7.961850 7.171336 8.605719 10.311438 6.838080 8.189059 6.733585 5.854845 7.795037 9.212467 7.460854 4.187660 2.689242 7.284258 2.837111 9.128897 9.436783 8.655272 9.442271 10.131525 2.122755 1.084538 6.522363 8.669581 8.109003 7.155820 5.650222 8.976324 9.497786 10.150780 4.562852 4.766444 2.435874 2.455209 6.415254 3.608545 3.597948 8.882336 9.492723 9.109978 10.515551 10.862232 3.070175 1.842670 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2706915 0.1474603 0.1228269 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= 1.83D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25974430520 -1165.25974430531 -0.000000000114 -1165.25974431 2 1.160491828445e+03 -7.294115648216e+03 2.679537332579e+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 5.0469 245.66 0.0297 0.000 92 93 0.68094 -1165.07427292 2 Singlet-A 5.2736 235.10 0.0066 0.000 88 93 0.42171 91 93 0.51128 92 93 -0.11842 3 Singlet-A 5.3661 231.05 0.0178 0.000 92 94 0.68991 4 Singlet-A 5.4220 228.67 0.0057 0.000 88 93 0.50514 91 93 -0.45936 5 Singlet-A 5.6237 220.47 0.0065 0.000 89 93 0.17118 89 94 0.25581 89 95 0.24949 89 96 -0.21377 89 97 -0.15017 89 98 0.17239 91 94 0.19881 91 95 0.16468 92 95 0.25820 6 Singlet-A 5.7294 216.40 0.0029 0.000 89 94 -0.21729 91 94 -0.17499 91 95 0.27966 92 95 0.52645 7 Singlet-A 5.7590 215.29 0.1638 0.000 89 93 0.56315 90 93 -0.21410 91 94 -0.28447 8 Singlet-A 5.8084 213.46 0.0632 0.000 89 93 0.24258 89 94 0.10759 89 95 -0.22009 89 96 0.15895 89 97 0.11267 89 98 -0.11720 91 94 0.45045 91 95 0.17041 9 Singlet-A 5.8672 211.32 0.0165 0.000 91 94 -0.11850 91 95 0.53816 92 95 -0.33471 92 97 -0.14282 92 98 -0.10701 10 Singlet-A 5.9229 209.33 0.0370 0.000 83 93 -0.20885 84 93 0.22878 87 93 0.52955 88 93 0.12906 88 104 0.10686 PT28243.200S Thu Jan 20 14:14:23 2022 GINC-ESTREMERA PAULAPLA 20-Jan-2022 0 Electronic spectrum pefurazoate CONF1921 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2597443 RMSD=3.872e-09 PG=C01 [X(C18H23N3O4)] 0 1.254581468 -1.6075960227 -0.2237093839 0 -2.2217957821 2.2842633215 0.994416612 0 0.155479185 -2.6116062029 -1.9305386966 0 1.3256796543 0.7222756275 -2.2311532702 0 -0.1237724011 0.6721704991 -0.4700979945 0 1.2776600577 2.5486971797 -0.8507129514 0 1.2433991403 4.6970620316 -0.2677794583 0 -0.7313116789 -0.5601745723 -0.9970134623 0 -1.5589953546 -0.3344631555 -2.2688040255 0 -0.2323664393 0.8697716149 0.9896336114 0 0.2782220261 -1.7050711287 -1.1486406492 0 0.850969495 1.2443374248 -1.2427421021 0 -2.7054576817 0.6541081494 -2.045599397 0 -1.6305132252 1.1289075404 1.4278645232 0 2.292742179 -2.623583864 -0.2030372326 0 2.1136732609 -3.5308429842 1.0053878444 0 -2.5128527142 0.4171981896 2.1807498296 0 0.8240444192 -4.3519978795 0.9566137013 0 2.5387830367 3.0590497006 -1.1342293412 0 0.5348412389 3.6034595231 -0.3416888657 0 -3.7279366985 1.1801032233 2.2205493355 0 -3.4958407006 2.2966576186 1.4840556418 0 2.4986425339 4.3670874922 -0.751193315 0 0.5929257243 -5.2785165481 2.1193390943 0 1.385163198 -5.4538932987 3.1755735139 0 -1.4229040479 -0.8963422106 -0.2164633307 0 -0.8992901558 0.0063294096 -3.0681943869 0 -1.9443930891 -1.3083344577 -2.5776106793 0 0.425921084 1.6835200402 1.2879769931 0 0.1275104285 -0.0353731378 1.487223465 0 -3.3803789249 0.311640285 -1.2542984234 0 -2.3341453896 1.6393614631 -1.7555504386 0 -3.2920718481 0.7713379137 -2.959709472 0 3.2305261481 -2.0693999675 -0.1460839041 0 2.2591810726 -3.1826759747 -1.1387051194 0 2.1396831878 -2.9217093766 1.9152477092 0 2.9809981942 -4.199488993 1.0477168083 0 -2.3198578796 -0.5340844366 2.6515944556 0 0.7986284367 -4.9363773051 0.0280812697 0 -0.0369104 -3.6755018033 0.8815371951 0 3.2991199694 2.4406046019 -1.5777664085 0 -0.503651661 3.494173158 -0.0744206794 0 -4.6453283623 0.9270918354 2.7272334033 0 -4.0928489035 3.1539478845 1.2229632409 0 3.2921802407 5.0962136231 -0.7948199273 0 -0.3287622535 -5.8554013981 2.0621403655 0 1.1227932368 -6.1528556816 3.9616268063 0 2.3193258199 -4.9172778443 3.3004978492 Gaussian 16 20-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/CONF1921/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pefurazoate CONF1921 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 2288.8823412187 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 -0.0555983324 0.000000 5.358694 0.000000 2.264802 6.178700 0.000000 3.076229 5.042687 3.546055 0.000000 2.675426 3.024128 3.604727 2.281389 0.000000 4.203384 3.964924 5.390180 2.289921 2.372811 0.000000 6.304822 4.407075 7.573967 4.434020 4.255566 2.226310 0.000000 2.374629 3.778646 2.422032 2.720109 1.471536 3.704383 5.663021 0.000000 3.703984 4.236230 2.870405 3.072371 2.511677 4.286048 6.097029 1.534098 0.000000 3.133778 2.441032 4.560463 3.580884 1.477043 2.913048 4.290352 2.498091 3.718540 0.000000 1.348435 5.172772 1.203427 2.856749 2.504655 4.379747 6.534125 1.533929 2.551215 3.385666 0.000000 3.055299 3.940585 3.978074 1.214436 1.369115 1.427272 3.609136 2.412521 3.058324 2.509466 3.005978 0.000000 4.910855 3.483250 4.343166 4.035981 3.024505 4.569732 5.924491 2.543869 1.530186 3.921139 3.908018 3.693389 0.000000 4.305801 1.368334 5.334799 4.721529 2.465996 3.957927 4.885315 3.088947 3.976421 1.487956 4.279379 3.647358 3.666864 0.000000 1.452734 6.775095 2.748144 4.030290 4.095468 5.310590 7.395753 3.746059 4.933898 4.472379 2.407514 4.256819 6.254622 5.668595 0.000000 2.438770 7.253404 3.646805 5.402328 4.984831 6.411305 8.371186 4.574759 5.867339 4.986939 3.367813 5.426864 7.074345 5.992553 1.521669 0.000000 4.906605 2.231151 5.761627 5.855962 3.577668 5.301042 6.198545 3.771913 4.612306 2.612317 4.835180 4.870293 4.237364 1.360841 6.166242 6.194614 0.000000 3.018322 7.301954 3.436800 6.013464 5.308119 7.147852 9.141142 4.540233 5.676512 5.327661 3.425819 6.013057 6.821420 6.023890 2.547406 1.529646 5.947993 0.000000 4.925018 5.272053 6.202466 2.852258 3.636958 1.389702 2.260938 4.879665 5.440127 4.121044 5.273252 2.480659 5.840925 5.260495 5.763678 6.941568 6.594505 7.888953 0.000000 5.261848 3.335342 6.426150 3.535070 3.007111 1.386870 1.305176 4.400959 4.858514 3.135933 5.375642 2.545052 4.701226 3.734098 6.471902 7.430047 5.079704 8.065887 2.222675 0.000000 6.210568 2.234062 6.832972 6.750282 4.526321 6.030066 6.578371 4.728746 5.210807 3.718934 5.977038 5.741506 4.418389 2.242801 7.522658 7.602239 1.435283 7.274765 7.352330 5.532540 0.000000 6.381706 1.364951 7.005901 6.287171 4.222383 5.319866 5.593859 4.686130 4.975753 3.595931 6.098235 5.238088 3.972548 2.201419 7.782207 8.102810 2.232491 7.946334 6.622186 4.613835 1.357566 0.000000 6.125583 5.446820 7.455430 4.104970 4.539657 2.192543 1.384994 5.896689 6.393133 4.766561 6.477603 3.564830 6.522604 5.681904 7.015152 8.100067 7.022322 9.041202 1.363558 2.146471 7.599896 6.724347 0.000000 4.404920 8.147622 4.868807 7.448035 6.529128 8.399723 10.277822 5.807582 6.951995 6.305457 4.852653 7.342874 7.963798 6.817397 3.915543 2.570588 6.487742 1.504587 9.158989 9.216807 7.771349 8.631620 10.242529 0.000000 5.134801 8.811735 5.971859 8.208611 7.286732 8.959017 10.720013 6.770408 8.032302 6.883565 5.829049 8.041963 9.016735 7.448628 4.499929 2.989742 7.117157 2.540238 9.611214 9.753452 8.430052 9.314315 10.635365 1.331927 0.000000 2.770354 3.495813 2.893351 3.772746 2.052390 4.423078 6.196610 1.095704 2.132213 2.447694 2.101625 3.287287 2.719297 2.616974 4.097508 4.576122 2.942789 4.285609 5.672952 4.908835 3.945102 4.169422 6.585450 5.359384 6.337383 0.000000 3.915995 4.841778 3.043088 2.482682 2.791931 4.014968 5.868255 2.153818 1.091043 4.201939 2.828447 2.815732 2.174295 4.691419 5.031366 6.179289 5.506706 6.177700 4.987952 4.736023 6.111448 5.719323 5.994218 7.554258 8.603336 3.036669 0.000000 3.982945 5.073765 2.554737 3.864814 3.417407 5.314179 7.180677 2.128285 1.091933 4.516682 2.671961 4.013983 2.171045 4.699202 5.032077 5.851951 5.093388 5.423917 6.423104 5.938996 5.691721 5.648017 7.435508 6.652944 7.833947 2.452897 1.749644 0.000000 3.715282 2.730838 5.374020 3.757371 2.101385 2.459265 3.488565 3.405075 4.545640 1.088365 4.176299 2.603476 4.688065 2.134499 4.925372 5.487982 3.322199 6.057704 3.496191 2.520683 4.286917 3.974242 3.956757 7.013488 7.444853 3.512433 4.852358 5.432527 0.000000 2.582531 3.338085 4.280053 3.979443 2.096394 3.669634 5.169254 2.680378 4.128135 1.093798 3.123841 3.100607 4.580604 2.109436 3.774128 4.049113 2.767186 4.404538 4.718231 4.092914 4.108482 4.308950 5.478543 5.301578 5.813138 2.459187 4.669892 4.736675 1.755945 0.000000 5.121371 3.207846 4.637344 4.823884 3.369041 5.183110 6.448602 2.800681 2.182684 3.905986 4.178953 4.332940 1.094970 3.305141 6.473407 7.074989 3.544475 6.656938 6.526803 5.195948 3.598554 3.384111 7.159795 7.643195 8.693419 2.523496 3.088565 2.537229 4.778403 4.465607 0.000000 5.076242 2.826807 4.929460 3.802836 2.733788 3.832853 4.935769 2.825316 2.181804 3.542002 4.286961 3.250227 1.092120 3.299969 6.480053 7.357777 4.125540 7.295641 5.113412 3.753368 4.238271 3.503801 5.639598 8.452192 9.405504 3.103054 2.539417 3.084899 4.108890 4.402280 1.763151 0.000000 5.815245 4.366869 4.938533 4.675129 4.030648 5.337539 6.574823 3.490357 2.168802 4.996879 4.707395 4.509601 1.092454 4.705256 7.093298 7.965729 5.211230 7.650397 6.524176 5.433250 5.214609 4.702677 7.165147 8.802879 9.913210 3.714882 2.514441 2.507444 5.718250 5.667410 1.768487 1.766660 0.000000 2.030676 7.069861 3.596412 3.971071 4.344251 5.063300 7.053261 4.324119 5.518647 4.681902 3.139101 4.224429 6.801585 6.027951 1.090781 2.170038 6.677105 3.495333 5.268390 6.283814 8.036195 8.183143 6.506165 4.731544 5.088572 4.799524 5.468342 5.768131 4.899668 4.053846 7.113477 6.878289 7.650527 0.000000 2.080220 7.383548 2.319199 4.160951 4.580976 5.821938 7.992534 3.980030 4.895703 5.211522 2.471359 4.646755 6.339638 6.348760 1.090497 2.177046 6.837410 2.795942 6.247987 7.047001 8.134126 8.367930 7.563494 4.217085 4.953316 4.431208 4.885553 4.822203 5.738422 4.620069 6.635378 6.688138 7.054551 1.779941 0.000000 2.661848 6.853655 4.338583 5.579773 4.871250 6.190232 7.975877 4.722364 6.154702 4.567134 3.785850 5.384202 7.207647 5.555126 2.144630 1.095247 5.732790 2.166936 6.725182 7.088520 7.165685 7.692621 7.769512 2.826420 2.927401 4.619343 6.530196 6.282391 4.953644 3.544430 7.139444 7.368397 8.179717 2.483034 3.067411 0.000000 3.363770 8.313300 4.401697 6.141241 5.972975 7.214112 9.159607 5.586303 6.822703 6.002207 4.283819 6.278413 8.090846 7.057079 2.126396 1.095962 7.264982 2.164257 7.592287 8.294585 8.679018 9.183668 8.766697 2.831177 2.940747 5.648299 7.048849 6.764706 6.418406 5.067092 8.131216 8.378618 8.950977 2.454527 2.517016 1.758733 0.000000 4.711307 3.270923 5.607079 6.221705 4.002850 5.891675 6.970254 3.979510 4.982879 3.015053 4.750054 5.327550 4.860465 2.176753 5.813003 5.598817 1.078833 5.228149 7.130881 5.850498 2.259851 3.280119 7.669315 5.592606 6.181121 3.026799 5.918281 5.299530 3.783718 2.755737 4.134725 4.913959 5.842607 6.402418 6.507611 5.111797 6.641287 0.000000 3.369284 7.886344 3.107152 6.115740 5.705683 7.551695 9.648239 4.747914 5.657887 5.974856 3.478051 6.310227 6.916090 6.681901 2.763115 2.158703 6.652869 1.097414 8.264742 8.551908 7.918841 8.536927 9.489561 2.129021 3.243232 4.617022 6.074553 5.241802 6.749021 5.157455 6.830102 7.499064 7.631431 3.763512 2.563215 3.068992 2.519007 5.998997 0.000000 2.676893 6.348643 3.012749 5.557512 4.553759 6.593136 8.547511 3.703567 4.837761 4.550758 2.846670 5.431916 5.868117 5.091207 2.776709 2.158999 4.956656 1.097509 7.486768 7.403139 6.244480 6.927764 8.589417 2.120968 3.232270 3.293981 5.468086 4.605179 5.394305 3.693836 5.624756 6.362334 6.717562 3.783082 3.097788 2.524742 3.067564 4.267722 1.736755 0.000000 4.733026 6.092707 5.960852 2.697042 4.008800 2.150951 3.321694 5.058293 5.637359 4.640092 5.147485 2.745312 6.282149 5.920781 5.343097 6.613332 7.211078 7.660844 1.075784 3.243664 8.086754 7.454325 2.243953 8.976464 9.411725 5.940191 5.076782 6.522934 4.128067 5.058037 7.018036 5.692739 6.938301 4.732289 5.735463 6.503834 7.147392 7.636045 7.953054 7.388101 0.000000 5.398307 2.357608 6.415619 3.959970 2.874816 2.160932 2.129910 4.164222 4.537348 2.844871 5.366322 2.874323 4.098715 3.020126 6.727801 7.574116 4.311665 8.024226 3.250990 1.077888 4.584520 3.579956 3.199027 9.109070 9.705564 4.487965 4.613487 5.604086 2.449224 3.910856 4.449291 3.101166 4.849125 6.700938 7.303852 7.218694 8.520236 5.191977 8.531156 7.248168 4.222692 0.000000 7.066940 3.273848 7.567363 7.764051 5.543679 7.107257 7.606569 5.603704 6.006443 4.743076 6.796472 6.787536 5.159220 3.289103 8.326500 8.277804 2.259666 7.804993 8.430160 6.589035 1.078124 2.177734 8.658484 8.143612 8.791178 4.730146 6.961867 6.358738 5.325525 5.024336 4.222733 5.093549 5.847810 8.903033 8.916722 7.842766 9.341492 2.747466 8.444072 6.769637 9.161769 5.620735 0.000000 7.304805 2.075915 7.825246 6.870546 4.977875 5.788681 5.751440 5.479319 5.548141 4.491684 6.952757 5.845311 4.342529 3.194663 8.728638 9.124401 3.302051 8.976971 7.038743 4.905682 2.241518 1.076817 6.986899 9.688469 10.388274 5.060178 6.206477 6.242771 4.752438 5.296512 3.837076 3.776050 4.879839 9.098872 9.277853 8.731399 10.205051 4.334290 9.529305 7.950383 7.936885 3.831618 2.743529 0.000000 7.029868 6.443009 8.398764 5.006147 5.598780 3.248270 2.152812 6.944357 7.429588 5.785284 7.447591 4.582259 7.567590 6.701698 7.806687 8.891329 8.027802 9.921084 2.198373 3.168053 8.585477 7.688174 1.078532 11.109155 11.432650 7.647041 6.974495 8.462758 4.919346 6.446397 8.223522 6.672958 8.169680 7.195184 8.350171 8.541651 9.481659 8.664468 10.370528 9.530793 2.768630 4.182565 9.632781 7.898259 0.000000 5.077001 8.424829 5.167028 8.027165 7.004530 9.038483 10.920380 6.128613 7.123995 6.810838 5.282309 7.919615 8.055800 7.132842 4.737928 3.533524 6.643028 2.193485 9.894798 9.797666 7.815229 8.764738 10.973074 1.088842 2.082902 5.566098 7.810616 6.694279 7.616050 5.866127 7.638294 8.646837 8.826882 5.646113 4.907782 3.836841 3.837397 5.712122 2.500602 2.496190 9.758799 9.592186 8.067051 9.800048 11.883237 0.000000 6.180113 9.548591 6.942172 9.255221 8.232563 9.944829 11.645735 7.700903 8.936663 7.745095 6.827219 9.048636 9.852768 8.186863 5.582917 4.073836 7.717192 3.516027 10.622240 10.679415 8.962880 9.943059 11.609170 2.106953 1.084097 7.181082 9.562571 8.697048 8.309201 6.673594 9.448500 10.264268 10.739664 6.163638 6.010552 3.957529 3.969816 6.718528 4.130095 4.119362 10.453173 10.583013 9.215238 11.014526 12.404499 2.409054 0.000000 4.950526 8.820544 6.112454 7.961850 7.171336 8.605719 10.311438 6.838080 8.189059 6.733585 5.854845 7.795037 9.212467 7.460854 4.187660 2.689242 7.284258 2.837111 9.128897 9.436783 8.655272 9.442271 10.131525 2.122755 1.084538 6.522363 8.669581 8.109003 7.155820 5.650222 8.976324 9.497786 10.150780 4.562852 4.766444 2.435874 2.455209 6.415254 3.608545 3.597948 8.882336 9.492723 9.109978 10.515551 10.862232 3.070175 1.842670 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2706915 0.1474603 0.1228269 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= 1.15D-06 NBF= 1182 NBsUse= 1182 1.00D-06 EigRej= -1.00D+00 NBFU= 1182 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= 1316 1316 1316 1316 1316 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26601245475 -1165.34016956578 -0.074157111030 -1165.34012346808 0.000046097703 -1165.34047330033 -0.000349832255 -1165.34054950175 -0.000076201422 -1165.34055745077 -0.000007949020 -1165.34055801075 -0.000000559972 -1165.34055806248 -0.000000051733 -1165.34055806820 -0.000000005724 -1165.34055806891 -0.000000000707 -1165.34055806877 0.000000000141 -1165.34055807 11 1.160134508217e+03 -7.294188189114e+03 2.679886379941e+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. PT19838.800S Thu Jan 20 14:55:49 2022 GINC-ESTREMERA PAULAPLA 20-Jan-2022 0 Single Point pefurazoate CONF1921 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3405581 RMSD=4.058e-09 Dipole=-0.6164628,-0.9076658,1.3729448 Quadrupole=15.503199,-11.7071797,-3.7960193,-4.4293654,-0.6726218,-4.2250887 PG=C01 [X(C18H23N3O4)] 0 1.254581468 -1.6075960227 -0.2237093839 0 -2.2217957821 2.2842633215 0.994416612 0 0.155479185 -2.6116062029 -1.9305386966 0 1.3256796543 0.7222756275 -2.2311532702 0 -0.1237724011 0.6721704991 -0.4700979945 0 1.2776600577 2.5486971797 -0.8507129514 0 1.2433991403 4.6970620316 -0.2677794583 0 -0.7313116789 -0.5601745723 -0.9970134623 0 -1.5589953546 -0.3344631555 -2.2688040255 0 -0.2323664393 0.8697716149 0.9896336114 0 0.2782220261 -1.7050711287 -1.1486406492 0 0.850969495 1.2443374248 -1.2427421021 0 -2.7054576817 0.6541081494 -2.045599397 0 -1.6305132252 1.1289075404 1.4278645232 0 2.292742179 -2.623583864 -0.2030372326 0 2.1136732609 -3.5308429842 1.0053878444 0 -2.5128527142 0.4171981896 2.1807498296 0 0.8240444192 -4.3519978795 0.9566137013 0 2.5387830367 3.0590497006 -1.1342293412 0 0.5348412389 3.6034595231 -0.3416888657 0 -3.7279366985 1.1801032233 2.2205493355 0 -3.4958407006 2.2966576186 1.4840556418 0 2.4986425339 4.3670874922 -0.751193315 0 0.5929257243 -5.2785165481 2.1193390943 0 1.385163198 -5.4538932987 3.1755735139 0 -1.4229040479 -0.8963422106 -0.2164633307 0 -0.8992901558 0.0063294096 -3.0681943869 0 -1.9443930891 -1.3083344577 -2.5776106793 0 0.425921084 1.6835200402 1.2879769931 0 0.1275104285 -0.0353731378 1.487223465 0 -3.3803789249 0.311640285 -1.2542984234 0 -2.3341453896 1.6393614631 -1.7555504386 0 -3.2920718481 0.7713379137 -2.959709472 0 3.2305261481 -2.0693999675 -0.1460839041 0 2.2591810726 -3.1826759747 -1.1387051194 0 2.1396831878 -2.9217093766 1.9152477092 0 2.9809981942 -4.199488993 1.0477168083 0 -2.3198578796 -0.5340844366 2.6515944556 0 0.7986284367 -4.9363773051 0.0280812697 0 -0.0369104 -3.6755018033 0.8815371951 0 3.2991199694 2.4406046019 -1.5777664085 0 -0.503651661 3.494173158 -0.0744206794 0 -4.6453283623 0.9270918354 2.7272334033 0 -4.0928489035 3.1539478845 1.2229632409 0 3.2921802407 5.0962136231 -0.7948199273 0 -0.3287622535 -5.8554013981 2.0621403655 0 1.1227932368 -6.1528556816 3.9616268063 0 2.3193258199 -4.9172778443 3.3004978492