Gaussian 16 GINC-ESTREMERA PAULAPLA Optimization pefurazoate CONF81 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-3045845/Gau-19511.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3045845/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF81/opt-b3lyp #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 CONF81 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 1.3243 1.4304 1.3527 1.3457 1.1988 1.2031 1.4621 1.4638 1.3659 1.4162 1.3783 1.3638 1.2959 1.3678 1.5251 1.5318 1.0937 1.521 1.0912 1.0897 1.4868 1.0874 1.0903 1.0894 1.0917 1.0905 1.3539 1.5174 1.0892 1.0919 1.5309 1.0915 1.0942 1.4261 1.0768 1.4961 1.0938 1.0936 1.3594 1.0766 1.0785 1.3529 1.0772 1.0772 1.0782 1.3263 1.0872 1.0814 1.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 119.1037 107.6803 117.5665 121.4184 114.4099 129.2056 124.0439 106.5562 105.6131 113.3514 113.0241 107.7359 111.9991 106.0467 103.8755 112.6609 111.1555 107.013 111.0039 109.4811 105.1607 114.7619 107.901 108.1416 109.0124 110.1941 106.4894 125.218 110.6764 123.9596 124.8772 119.6464 115.4343 110.6037 111.2251 112.6586 107.222 107.4747 107.4106 116.9646 109.8067 133.1543 111.7298 104.7219 110.1566 111.2407 110.9164 107.8406 111.3946 109.7925 109.668 109.2347 109.7015 106.9446 106.2577 125.9405 127.7843 112.8301 110.0723 108.2216 110.092 109.1079 106.2823 105.1508 122.5762 132.1841 111.9305 121.6514 126.4109 106.025 127.5363 126.4385 110.2292 116.5519 133.2148 110.7324 121.6136 127.6499 125.3861 115.748 118.8649 121.6583 121.7554 116.5837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 0.4857 176.2246 -83.53 155.942 40.2277 -176.9999 0.277 -0.3427 -179.7013 -50.9349 77.8795 -167.9475 159.1633 -72.0223 42.1507 -69.4102 168.8541 54.0374 82.5576 -39.1781 -153.9948 146.6629 -35.7167 -4.1154 173.505 133.4427 -44.3111 -40.7905 141.4557 -175.6599 1.2947 -0.6429 176.3118 176.6207 -4.2953 1.2798 -179.6362 -1.3375 179.6314 0.9035 -178.4166 -57.7786 67.5352 -178.1552 172.8838 -61.8025 52.5072 60.2193 -174.467 -60.1573 30.893 -153.304 160.4011 -23.7959 -85.5895 90.2135 -177.8815 -58.847 61.815 56.7224 175.7569 -63.5811 -58.9338 60.1007 -179.2373 85.9924 -90.4948 -152.8788 30.6339 -36.3521 147.1607 -0.1098 -178.6833 176.5626 -2.0108 -173.5945 65.2724 -51.9575 -56.9522 -178.0853 64.6848 63.0771 -58.056 -175.286 66.4836 -56.9285 -172.6852 -172.0581 64.5298 -51.2268 -55.1339 -178.546 65.6973 -0.0964 179.7401 178.4422 -1.7213 -119.6241 60.0043 3.7772 -176.5945 120.0514 -60.3203 -0.1403 179.1284 -176.6765 2.5922 0.2708 179.4836 -179.5681 -0.3554 -179.908 -0.5105 0.4742 179.8717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2381.3106806549 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= 1.52D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 15 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.00356 0.00455 0.00505 0.00533 0.00628 0.00818 0.01043 0.01080 0.01256 0.01448 0.01679 0.01753 0.01908 0.02068 0.02120 0.02273 0.02301 0.02357 0.02449 0.02458 0.02509 0.02587 0.02620 0.02652 0.02851 0.03013 0.03063 0.03069 0.03694 0.03796 0.04094 0.04567 0.04838 0.04921 0.04997 0.05171 0.05227 0.05400 0.05465 0.05488 0.05506 0.05651 0.06082 0.06592 0.07104 0.08239 0.08398 0.09478 0.10211 0.11512 0.12123 0.12409 0.12923 0.13591 0.13758 0.15045 0.15833 0.15920 0.15962 0.15989 0.15998 0.16000 0.16000 0.16001 0.16013 0.16024 0.16282 0.19666 0.20012 0.21245 0.21540 0.21952 0.22012 0.22042 0.22185 0.22314 0.23186 0.23499 0.23531 0.24060 0.24563 0.24836 0.24949 0.25387 0.26757 0.28957 0.29540 0.29882 0.30372 0.30619 0.32243 0.32816 0.33315 0.33528 0.34127 0.34332 0.34384 0.34410 0.34542 0.34615 0.34668 0.34759 0.34857 0.34867 0.34902 0.34914 0.35006 0.35137 0.35279 0.35577 0.35823 0.36172 0.36214 0.36329 0.36336 0.36352 0.36392 0.36598 0.37888 0.40076 0.41059 0.44356 0.45977 0.47035 0.47327 0.48048 0.48848 0.50888 0.52354 0.54451 0.54966 0.56130 0.59819 0.60488 0.64788 1.02760 1.04588 -2.17265607e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.52843 2.74327 2.59404 2.57852 2.27903 2.29086 2.79443 2.80171 2.59569 2.70650 2.62876 2.60032 2.47070 2.61223 2.89689 2.91081 2.06217 2.89036 2.06453 2.06199 2.81321 2.05452 2.05826 2.06426 2.06842 2.06578 2.56827 2.87631 2.05729 2.06252 2.91159 2.06527 2.06974 2.71023 2.03656 2.84197 2.07080 2.07150 2.58250 2.03406 2.03747 2.56826 2.03805 2.03494 2.03867 2.51542 2.05933 2.04900 2.05297 2.05691 1.87013 2.05974 2.12675 1.99087 2.26323 2.15905 1.85859 1.84263 1.97848 1.98328 1.87178 1.94727 1.86819 1.80023 1.96695 1.91943 1.85910 1.94341 1.92631 1.84274 1.99282 1.86815 1.88658 1.90467 1.92045 1.88796 2.18292 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2.06426 2.06842 2.06578 2.56828 2.87632 2.05729 2.06251 2.91158 2.06527 2.06974 2.71023 2.03656 2.84197 2.07080 2.07150 2.58251 2.03406 2.03747 2.56826 2.03805 2.03494 2.03867 2.51542 2.05933 2.04900 2.05297 2.05690 1.87013 2.05976 2.12675 1.99087 2.26319 2.15908 1.85859 1.84263 1.97849 1.98325 1.87176 1.94728 1.86821 1.80024 1.96695 1.91943 1.85910 1.94341 1.92631 1.84272 1.99282 1.86814 1.88660 1.90466 1.92046 1.88796 2.18292 1.94157 2.15606 2.17735 2.08657 2.01904 1.93172 1.93685 1.95448 1.87824 1.88322 1.87636 2.02919 1.91686 2.33374 1.92917 1.82097 1.90000 1.95711 1.94644 1.90542 1.95340 1.89911 1.90281 1.91305 1.92076 1.87280 1.85872 2.18802 2.23576 1.97338 1.91728 1.88496 1.92003 1.90303 1.86141 1.83805 2.12705 2.31681 1.95279 2.11269 2.21760 1.85597 2.22387 2.20335 1.92308 2.02408 2.33596 1.93240 2.11993 2.23075 2.18914 2.01598 2.07802 2.12422 2.12005 2.03889 -0.01511 3.05062 -1.46439 2.71169 0.67916 -3.06276 0.00260 -0.00523 -3.13537 -0.86123 1.38612 -2.91938 2.78687 -1.24897 0.72872 -1.20875 2.96463 0.93459 1.46463 -0.64518 -2.67523 2.60292 -0.56187 -0.05045 3.06794 2.32430 -0.79538 -0.73396 2.42954 -3.08180 0.01191 -0.01249 3.08123 3.09829 -0.05772 0.02356 -3.13245 -0.02399 3.13309 0.01558 -3.11170 -1.03283 1.14679 3.13553 2.98469 -1.11887 0.86988 1.02738 -3.07618 -1.08744 0.45294 -2.76314 2.71610 -0.49997 -1.56732 1.49979 -3.13299 -1.04883 1.04808 0.98372 3.06788 -1.11839 -1.05691 1.02725 3.12417 1.45097 -1.59135 -2.74282 0.49804 -0.67384 2.56703 0.00082 -3.10365 3.04780 -0.05667 -3.06564 1.10075 -0.93660 -1.04175 3.12464 1.08729 1.10130 -1.01549 -3.05285 1.14853 -1.00362 -3.02739 -3.02593 1.10510 -0.91866 -0.97019 -3.12234 1.13708 -0.00394 3.13675 3.09919 -0.04331 -2.08696 1.04427 0.06367 -3.08828 2.09926 -1.05269 -0.00152 3.12462 -3.08775 0.03839 0.00568 3.13299 -3.13503 -0.00771 3.14093 -0.00803 0.01003 -3.13893 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.001025 0.000204 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.089096e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.338 1.4517 1.3727 1.3645 1.206 1.2123 1.4787 1.4826 1.3736 1.4322 1.3911 1.376 1.3074 1.3823 1.533 1.5403 1.0913 1.5295 1.0925 1.0912 1.4887 1.0872 1.0892 1.0924 1.0946 1.0932 1.3591 1.5221 1.0887 1.0914 1.5407 1.0929 1.0953 1.4342 1.0777 1.5039 1.0958 1.0962 1.3666 1.0764 1.0782 1.3591 1.0785 1.0768 1.0788 1.3311 1.0897 1.0843 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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109.0354 106.6514 105.3126 121.8716 132.7425 111.8866 121.048 127.0594 106.3391 127.4177 126.2432 110.1843 115.9716 133.8397 110.7186 121.463 127.8125 125.4287 115.5073 119.0614 121.7087 121.4702 116.8198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 -0.8621 174.7901 -83.9119 155.3582 38.9037 -175.4817 0.1481 -0.2987 -179.6426 -49.343 79.4204 -167.2656 159.6793 -71.5572 41.7567 -69.2546 169.8612 53.5484 83.9168 -36.9675 -153.2802 149.1344 -32.1951 -2.8905 175.7801 133.1791 -45.5653 -42.0456 139.21 -176.5736 0.6818 -0.7155 176.5399 177.5182 -3.3078 1.3499 -179.4761 -1.3742 179.5126 0.8927 -178.2876 -59.1803 65.703 179.65 171.0064 -64.1102 49.8368 58.8617 -176.255 -62.308 25.9507 -158.318 155.6201 -28.6485 -89.8033 85.928 -179.5079 -60.0943 60.0497 56.3624 175.776 -64.0799 -60.558 58.8556 178.9996 83.1316 -91.1768 -157.1537 28.5379 -38.6093 147.0823 0.0479 -177.8258 174.6231 -3.2506 -175.6564 63.0611 -53.6709 -59.6952 179.0223 62.2903 63.0921 -58.1904 -174.9224 65.8033 -57.5056 -173.459 -173.3763 63.3148 -52.6386 -55.5916 -178.9005 65.1461 -0.2257 179.7233 177.5709 -2.4801 -119.573 59.8337 3.6485 -176.9447 120.2792 -60.3141 -0.0872 179.0278 -176.9131 2.2019 0.3246 179.5067 -179.6252 -0.4431 179.9622 -0.4602 0.5748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0590831235 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.219747 0.000000 2.240974 3.308280 0.000000 3.349767 4.396044 5.204828 0.000000 2.663736 3.218400 3.588964 2.278751 0.000000 3.179216 5.275745 4.635367 2.266860 2.352222 0.000000 4.483696 7.212694 5.866852 4.086795 4.504017 2.204426 0.000000 2.352159 3.297634 2.415532 3.538183 1.462053 2.844043 4.622531 0.000000 3.666649 3.508212 2.846603 4.770788 2.496253 4.175814 5.922061 1.525130 0.000000 3.367158 2.421575 4.150948 2.682531 1.463834 3.667693 5.850223 2.502256 2.980581 0.000000 1.324330 2.962530 1.198771 4.017084 2.497140 3.524647 4.962247 1.531758 2.534263 3.225350 0.000000 2.780189 4.138121 4.359087 1.203115 1.365939 1.416186 3.551255 2.466875 3.753784 2.379336 3.165810 0.000000 4.876658 4.661965 4.321723 5.137101 3.000381 4.423840 6.143920 2.535139 1.521000 3.473657 3.892555 4.128934 0.000000 3.058046 1.352680 3.911660 3.191258 2.485236 4.459268 6.492085 3.147515 3.708766 1.486759 3.154155 3.156398 4.604208 0.000000 1.430381 3.864071 2.724841 4.392551 4.068640 4.348629 5.220894 3.707868 4.890081 4.592121 2.375411 4.052448 6.206905 3.921541 0.000000 2.440449 5.270635 3.277293 5.291135 4.996725 4.680583 4.910857 4.418168 5.612173 5.806314 3.147785 4.830220 6.865769 5.341189 1.517439 0.000000 3.420384 2.214485 4.702173 3.292051 3.452714 4.962421 6.818360 4.221417 4.992029 2.607119 3.949390 3.667184 5.907226 1.353907 3.906843 5.383518 0.000000 3.788169 6.263398 4.497182 6.481920 6.416061 6.079910 6.096577 5.897138 7.039108 7.088747 4.542214 6.189978 8.348219 6.414026 2.518172 1.530916 6.219537 0.000000 4.140574 6.102887 5.079596 3.475484 3.006192 1.378331 2.243914 3.152606 4.157794 4.393458 4.121597 2.524496 4.047406 5.413380 5.347364 5.481747 6.119148 6.933899 0.000000 3.512343 6.124040 5.207802 2.877622 3.554134 1.363823 1.295889 3.905166 5.332332 4.790263 4.174401 2.455224 5.707995 5.321360 4.319513 4.329689 5.557776 5.560226 2.197982 0.000000 3.776298 2.213599 4.672757 4.586000 4.487388 6.018404 7.738599 4.899348 5.536524 3.699748 4.240723 4.834904 6.665680 2.224358 3.824298 5.327960 1.426059 5.909027 7.160252 6.510139 0.000000 3.638535 1.345654 3.853866 5.073366 4.325226 6.129643 7.910509 4.396497 4.742480 3.567169 3.683486 5.010859 5.978823 2.178568 3.791537 5.252099 2.220156 5.945553 7.098991 6.770806 1.352873 0.000000 4.800740 7.204277 5.796563 4.352457 4.239146 2.174204 1.367763 4.242852 5.301197 5.649383 4.931547 3.564845 5.253913 6.539076 5.780432 5.576500 7.111222 6.914736 1.359394 2.122307 8.090948 8.091836 0.000000 4.326435 6.707365 5.560120 6.387687 6.825480 6.332615 6.280705 6.611098 7.888753 7.394952 5.364564 6.366097 9.137161 6.641000 3.073235 2.521774 6.160527 1.496092 7.359475 5.642234 5.895703 6.260233 7.300008 0.000000 5.027117 6.888588 6.256212 6.910030 7.471594 7.228946 7.381609 7.374491 8.599474 7.813858 6.089305 7.051867 9.895724 6.858398 3.714590 3.582909 6.167265 2.509075 8.358914 6.616494 5.697323 6.203901 8.408689 1.326297 0.000000 2.752344 4.368395 2.862471 3.819241 2.075603 2.423225 3.859051 1.093736 2.108191 3.395187 2.084725 2.632471 2.726567 4.148103 4.040213 4.395627 5.121232 5.923748 2.372054 3.402420 5.840585 5.406047 3.331007 6.685234 7.603457 0.000000 3.894964 2.791186 2.984815 5.025697 2.834736 4.884457 6.767388 2.172089 1.091200 2.770850 2.810786 4.184819 2.166552 3.238423 5.005538 5.939509 4.560162 7.266682 5.063852 6.036175 4.962171 4.039514 6.251849 8.074381 8.636209 3.033799 0.000000 3.957580 4.100077 2.562483 5.620222 3.399540 4.747285 6.210619 2.118034 1.089725 3.992517 2.673364 4.546281 2.146267 4.527553 5.003682 5.511120 5.754896 6.893408 4.603981 5.765956 6.115265 5.196956 5.572447 7.913705 8.686444 2.388978 1.732104 0.000000 4.129488 3.277344 5.187414 2.400945 2.074587 3.834226 6.005792 3.392115 3.908390 1.087440 4.191174 2.490821 4.099086 2.108642 5.318048 6.524847 2.818084 7.771892 4.592781 4.921759 4.117875 4.267143 5.836010 7.909739 8.279412 4.127304 3.753479 4.960741 0.000000 4.080336 2.578070 4.322936 3.694809 2.079777 4.383240 6.559398 2.706681 2.575851 1.090305 3.602304 3.247109 2.878270 2.125648 5.313172 6.494519 3.391227 7.806065 4.847233 5.610559 4.281609 3.865687 6.167187 8.247095 8.676009 3.627602 2.162295 3.619821 1.744807 0.000000 5.774316 5.177542 4.906699 6.161192 4.009492 5.510826 7.180606 3.478283 2.160154 4.261970 4.685013 5.190987 1.089351 5.301135 7.041840 7.705773 6.643469 9.155575 5.074242 6.787011 7.296970 6.480765 6.235147 10.018460 10.749896 3.706122 2.491332 2.481286 4.881488 3.467862 0.000000 5.099366 5.487256 4.635261 5.309629 3.340340 4.153593 5.583934 2.793490 2.169666 4.155507 4.176015 4.213986 1.091670 5.337875 6.430956 6.876456 6.573685 8.391427 3.465544 5.365239 7.388059 6.770409 4.543439 9.204610 10.078630 2.535268 3.076478 2.499095 4.702941 3.756699 1.755740 0.000000 5.063021 4.607426 4.917487 4.637271 2.733661 4.277649 6.174117 2.837216 2.186430 2.971228 4.286976 3.785835 1.090467 4.293809 6.452682 7.247428 5.552049 8.727349 4.018896 5.630883 6.475327 5.948479 5.325918 9.362200 10.055052 3.148350 2.564641 3.073480 3.357107 2.352681 1.757619 1.758766 0.000000 2.006030 4.086962 3.712638 4.130112 4.348154 4.521596 5.385400 4.335728 5.598325 4.711249 3.194284 4.096328 6.835942 3.907872 1.089188 2.164836 3.532474 2.754545 5.695870 4.358737 3.478231 3.829479 6.110222 2.735218 3.145754 4.715488 5.647563 5.863336 5.260682 5.569294 7.716831 7.092804 6.928749 0.000000 2.077144 3.530832 2.509214 5.134035 4.533918 5.226276 6.237480 4.037639 4.952870 4.824080 2.566079 4.782666 6.388308 3.941746 1.091874 2.162827 3.959005 2.799146 6.161565 5.343267 3.518773 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6.118891 5.128927 6.911570 8.554353 4.931091 5.071966 4.481827 4.073143 5.917693 6.413478 3.196674 4.100213 5.500631 3.305647 6.089956 7.813951 7.489391 2.243661 1.076844 8.737305 6.457156 6.334882 5.912701 4.296166 5.295475 5.276488 4.626765 6.775958 7.219350 6.542534 4.191082 3.371640 5.702185 6.233597 4.339143 5.646092 7.088433 7.890052 7.232831 2.744138 0.000000 5.746077 8.116303 6.381209 5.439377 5.210790 3.248234 2.152080 5.050678 5.989934 6.652623 5.700847 4.629915 5.850970 7.564394 6.637061 6.144805 8.191307 7.428024 2.199819 3.165996 9.100583 9.016287 1.078820 8.049588 9.276944 4.042837 6.989437 6.144387 6.846726 7.089082 6.771654 5.022603 5.975850 7.117767 7.464587 5.885670 5.372998 8.171342 8.226180 7.356799 2.759419 4.185035 9.871478 9.659533 0.000000 4.593943 7.162223 6.038225 6.284615 6.914524 6.066544 5.667045 6.816994 8.188012 7.590104 5.705937 6.286940 9.350717 6.961423 3.536985 2.866310 6.456823 2.204716 7.060734 5.155794 6.336837 6.785195 6.821012 1.089750 2.090122 6.795915 8.432914 8.253749 7.980735 8.499734 10.289271 9.355093 9.497039 3.147375 4.217683 3.831586 2.651770 6.445375 3.092551 2.542409 7.980577 4.374962 6.245546 7.151335 7.581250 0.000000 5.790942 7.512796 7.149145 7.454926 8.153482 7.836061 7.855925 8.168007 9.405636 8.435784 6.922876 7.676283 10.697722 7.438624 4.539911 4.488546 6.611949 3.507389 8.991856 7.120228 6.092805 6.719547 8.970802 2.112984 1.084283 8.422842 9.383407 9.519588 8.797991 9.329924 11.558577 10.912556 10.783829 3.833089 4.811124 5.468187 4.687359 6.611893 3.733101 4.118885 9.821608 6.223776 5.600344 6.942931 9.819888 2.430551 0.000000 5.305348 6.782824 6.132229 7.702416 7.874865 7.910307 8.137269 7.613952 8.657865 8.126067 6.191261 7.696940 10.072479 7.041452 3.888127 3.911955 6.415994 2.786141 8.967654 7.408342 5.630755 5.916353 9.063115 2.112331 1.086383 7.943653 8.563730 8.617001 8.691160 8.872649 10.823509 10.345774 10.305181 3.499021 3.765114 4.683824 4.525844 6.715216 2.463032 3.528579 9.683011 6.684031 5.219625 5.884754 9.888207 3.069917 1.849012 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2481798 0.2033526 0.1488198 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= 708 708 708 708 708 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 2359.4196689745 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 -0.0581069206 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2373.5319634187 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 -0.0597090139 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2367.4239877985 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 -0.0586848639 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2360.4232245552 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 -0.0579758974 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2365.8473331679 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 -0.0585683233 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2366.0833778687 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 -0.0586412510 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2367.0471117365 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 -0.0587294173 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2369.5620117324 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 -0.0590087104 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2369.4795488099 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 -0.0589923473 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2369.0211534948 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 -0.0589487638 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2369.1721709001 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 -0.0589600217 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2369.1474303234 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 -0.0589564409 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2369.2071404921 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 -0.0589602792 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2369.1903077403 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 -0.0589582171 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= 1.65D-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= 708 708 708 708 708 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.54287557306 -1164.71471775315 -0.171842180093 -1165.11665019784 -0.401932444686 -1165.21716793507 -0.100517737229 -1165.25526089906 -0.038092963995 -1165.25627747022 -0.001016571161 -1165.25642058387 -0.000143113644 -1165.25643368904 -0.000013105176 -1165.25643481977 -0.000001130731 -1165.25643504246 -0.000000222686 -1165.25643505867 -0.000000016210 -1165.25643506030 -0.000000001628 -1165.25643506057 -0.000000000278 -1165.25643506047 0.000000000107 -1165.25643506056 -0.000000000097 -1165.25643506076 -0.000000000200 -1165.25643506 16 1.161159979979e+03 -7.479603983745e+03 2.771935971173e+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. -1.58182412e-01 -1.09391029e+00 4.99351176e-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 0.003032469 0.003340790 -0.010414851 -0.002002410 0.006576458 0.016746373 -0.003467645 -0.006915128 0.010850619 -0.003745213 -0.002592022 -0.015872668 0.000831619 0.003551673 0.000152700 -0.003477911 -0.000132245 0.000337913 0.014706334 -0.004242840 -0.000549904 0.002809134 0.001521751 0.006997367 -0.002574865 -0.000417955 0.004047397 -0.008843909 0.004150469 -0.002369074 0.000457714 0.006475784 0.002443110 -0.000279554 0.002565383 0.004470423 -0.000158064 0.004020167 0.000577262 0.004023582 0.010216110 -0.007472143 -0.000862965 -0.010532470 -0.002849016 0.002494265 0.002265861 0.002814520 0.001965220 -0.000579038 -0.008358955 0.000683723 -0.002629312 0.001768694 -0.002695809 0.009437301 0.006888947 -0.002269276 -0.012167934 -0.010547203 -0.000356374 -0.005223179 -0.005824183 -0.006726914 -0.013671263 0.003751847 0.006895882 0.008035068 0.007933440 0.002280601 0.000025032 -0.000465633 -0.001947960 -0.002662875 -0.002733689 -0.000513988 -0.001462924 -0.001346611 -0.000474702 -0.001204237 -0.001405698 0.000564682 -0.001713258 0.000574803 0.001803654 -0.000797397 -0.000994243 -0.000323280 -0.001607332 0.000575249 -0.001421657 0.000735997 0.001577490 0.001994442 0.000326243 0.000261469 -0.000214515 0.000150698 -0.001984682 0.000244314 0.000841947 -0.000494754 -0.000874459 0.001999357 0.001499221 -0.001321641 0.001328870 0.000914196 -0.000007937 0.001263111 -0.001094567 0.000825391 0.000730247 -0.000029081 -0.001369017 -0.000632350 0.000402883 0.001670983 -0.000309981 0.000779794 -0.000671581 -0.000718298 -0.000467406 -0.001291572 0.000283598 -0.000071780 -0.000149789 -0.000730841 -0.000411754 0.000216521 0.000494764 0.000457717 0.000475211 0.000466210 0.000326198 0.001347690 0.001120571 -0.000503957 0.000313175 -0.000339672 -0.002031152 -0.001593600 -0.000640907 0.001143373 0.016746373 0.004431425 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.25998000117 -1165.25998043281 -0.000000431640 -1165.25998043342 -0.000000000609 -1165.25998043813 -0.000000004715 -1165.25998043834 -0.000000000212 -1165.25998043859 -0.000000000249 -1165.25998043869 -0.000000000093 -1165.25998043864 0.000000000049 -1165.25998043868 -0.000000000042 -1165.25998044 9 1.160494859213e+03 -7.454972409133e+03 2.760086219958e+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) PT76170.100S Thu Jan 20 07:02:57 2022 -1.98535899e-01 -1.10968156e+00 5.04172466e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2599804 1.304E-9 3.688E-6 -6.9561848,10.5825348,-3.62635,-1.341512,4.1060615,8.8082879 C01 [X(C18H23N3O4)] -1.1198847 -0.0323586 0.519433 -0.000001615 -0.000002325 -0.000017517 0.000000634 0.000006051 0.000002621 0.000001843 0.000003346 -0.000011857 -0.000001189 0.000001017 -0.000001282 -0.000001444 -0.000000561 -0.000004479 0.000003510 -0.000007942 -0.000006494 -0.000000299 -0.000000522 -0.000001276 -0.000003152 0.000001009 0.000004277 0.000005472 0.000001548 -0.000004485 0.000000970 0.000002309 0.000004360 -0.000003987 0.000000194 0.000030010 -0.000000754 0.000002984 0.000002009 0.000000177 -0.000002091 -0.000000333 0.000003503 -0.000003343 -0.000001991 0.000000761 -0.000002421 0.000002249 0.000002470 -0.000002666 0.000001754 -0.000001728 -0.000000748 -0.000000404 -0.000000114 0.000001988 -0.000000144 -0.000000510 0.000004436 0.000000518 -0.000004891 0.000002520 0.000002520 0.000001014 -0.000000618 0.000001960 -0.000002183 -0.000007677 -0.000002898 0.000001412 0.000001359 0.000001438 0.000000324 -0.000000626 -0.000001136 0.000000091 -0.000000335 -0.000000538 0.000001130 0.000001443 -0.000001542 0.000000237 -0.000000310 0.000001888 -0.000000203 -0.000000366 0.000002413 -0.000000347 -0.000000094 0.000000411 -0.000001335 0.000000456 -0.000000606 -0.000000154 -0.000000606 0.000000548 0.000000365 -0.000000362 -0.000000223 -0.000000152 0.000000817 -0.000000197 0.000001693 -0.000000146 -0.000000126 -0.000000257 0.000001235 -0.000000330 0.000000194 -0.000000403 -0.000000842 -0.000000513 0.000001570 -0.000001288 0.000000459 0.000000701 0.000000889 0.000000558 -0.000000844 0.000000092 0.000000034 0.000000339 -0.000000163 -0.000001707 -0.000001092 0.000000067 0.000000370 -0.000000465 -0.000000758 -0.000002015 -0.000000385 0.000000945 0.000000691 0.000000771 0.000001974 0.000000700 0.000000254 -0.000001673 0.000000085 0.000000485 -0.000000418 -0.000000229 0.000000156 -0.000000201 0.000000078 -0.000000040 0.000000256 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 CONF81 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 CONF81 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/CONF81/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 1.338 1.4517 1.3727 1.3645 1.206 1.2123 1.4787 1.4826 1.3736 1.4322 1.3911 1.376 1.3074 1.3823 1.533 1.5403 1.0913 1.5295 1.0925 1.0912 1.4887 1.0872 1.0892 1.0924 1.0946 1.0932 1.3591 1.5221 1.0887 1.0914 1.5407 1.0929 1.0953 1.4342 1.0777 1.5039 1.0958 1.0962 1.3666 1.0764 1.0782 1.3591 1.0785 1.0768 1.0788 1.3311 1.0897 1.0843 1.0864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.8523 107.1508 118.0144 121.8539 114.0685 129.6733 123.7047 106.4891 105.5747 113.3583 113.6333 107.2452 111.5703 107.0396 103.1458 112.6979 109.9755 106.5183 111.3492 110.3694 105.581 114.1803 107.037 108.093 109.1297 110.0338 108.172 125.0719 111.2458 123.5312 124.753 119.5511 115.6828 110.6799 110.9733 111.9835 107.6153 107.9004 107.5071 116.2643 109.8277 133.7132 110.5328 104.3342 108.8619 112.1353 111.5224 109.1718 111.9217 108.8108 109.0242 109.6092 110.0517 107.3033 106.497 125.3649 128.0988 113.0667 109.8514 108.0004 110.0094 109.0354 106.6514 105.3126 121.8716 132.7425 111.8866 121.048 127.0594 106.3391 127.4177 126.2432 110.1843 115.9716 133.8397 110.7186 121.463 127.8125 125.4287 115.5073 119.0614 121.7087 121.4702 116.8198 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 -0.8621 174.7901 -83.9119 155.3582 38.9037 -175.4817 0.1481 -0.2987 -179.6426 -49.343 79.4204 -167.2656 159.6793 -71.5572 41.7567 -69.2546 169.8612 53.5484 83.9168 -36.9675 -153.2802 149.1344 -32.1951 -2.8905 175.7801 133.1791 -45.5653 -42.0456 139.21 -176.5736 0.6818 -0.7155 176.5399 177.5182 -3.3078 1.3499 -179.4761 -1.3742 179.5126 0.8927 -178.2876 -59.1803 65.703 179.65 171.0064 -64.1102 49.8368 58.8617 -176.255 -62.308 25.9507 -158.318 155.6201 -28.6485 -89.8033 85.928 -179.5079 -60.0943 60.0497 56.3624 175.776 -64.0799 -60.558 58.8556 178.9996 83.1316 -91.1768 -157.1537 28.5379 -38.6093 147.0823 0.0479 -177.8258 174.6231 -3.2506 -175.6564 63.0611 -53.6709 -59.6952 179.0223 62.2903 63.0921 -58.1904 -174.9224 65.8033 -57.5056 -173.459 -173.3763 63.3148 -52.6386 -55.5916 -178.9005 65.1461 -0.2257 179.7233 177.5709 -2.4801 -119.573 59.8337 3.6485 -176.9447 120.2792 -60.3141 -0.0872 179.0278 -176.9131 2.2019 0.3246 179.5067 -179.6252 -0.4431 179.9622 -0.4602 0.5748 -179.8477 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00171 0.00220 0.00238 0.00244 0.00340 0.00414 0.00435 0.00502 0.00579 0.00645 0.00909 0.01097 0.01142 0.01235 0.01394 0.01451 0.01887 0.01916 0.02048 0.02209 0.02324 0.02578 0.02746 0.03117 0.03603 0.03880 0.03907 0.03966 0.04005 0.04285 0.04335 0.04349 0.04526 0.04582 0.04611 0.04727 0.04919 0.05156 0.05271 0.05502 0.05560 0.05723 0.05958 0.05993 0.06034 0.06369 0.06878 0.07260 0.07833 0.08938 0.09089 0.09722 0.09888 0.10008 0.10395 0.10548 0.10604 0.10619 0.11172 0.11279 0.11439 0.12045 0.12202 0.13006 0.13282 0.14322 0.14386 0.14542 0.15616 0.16057 0.16543 0.17836 0.18317 0.19638 0.19883 0.19895 0.20854 0.21491 0.21753 0.22320 0.22965 0.23443 0.23952 0.24145 0.24524 0.24652 0.26354 0.27543 0.27656 0.28498 0.29332 0.29951 0.30898 0.31064 0.32112 0.32368 0.32463 0.32734 0.32774 0.32969 0.33080 0.33375 0.33466 0.33483 0.33743 0.33799 0.34063 0.34194 0.34400 0.34450 0.34588 0.35092 0.35194 0.35327 0.35572 0.35676 0.36845 0.36971 0.37150 0.37265 0.37496 0.37538 0.37873 0.38997 0.39520 0.42688 0.43086 0.44557 0.45604 0.46254 0.46328 0.46497 0.54377 0.55472 0.57878 0.62324 0.83208 0.85979 Angle between quadratic step and forces= 76.94 degrees. 1 2 0.00045036 0.00000012 0.00000006 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 2.52843 2.74327 2.59404 2.57852 2.27903 2.29086 2.79443 2.80171 2.59569 2.70650 2.62876 2.60032 2.47070 2.61223 2.89689 2.91081 2.06217 2.89036 2.06453 2.06199 2.81321 2.05452 2.05826 2.06426 2.06842 2.06578 2.56827 2.87631 2.05729 2.06252 2.91159 2.06527 2.06974 2.71023 2.03656 2.84197 2.07080 2.07150 2.58250 2.03406 2.03747 2.56826 2.03805 2.03494 2.03867 2.51542 2.05933 2.04900 2.05297 2.05691 1.87013 2.05974 2.12675 1.99087 2.26323 2.15905 1.85859 1.84263 1.97848 1.98328 1.87178 1.94727 1.86819 1.80023 1.96695 1.91943 1.85910 1.94341 1.92631 1.84274 1.99282 1.86815 1.88658 1.90467 1.92045 1.88796 2.18292 1.94161 2.15603 2.17735 2.08656 2.01905 1.93173 1.93685 1.95448 1.87824 1.88322 1.87635 2.02920 1.91686 2.33374 1.92916 1.82098 1.90000 1.95713 1.94643 1.90541 1.95340 1.89911 1.90283 1.91304 1.92076 1.87280 1.85872 2.18803 2.23575 1.97339 1.91727 1.88496 1.92003 1.90303 1.86142 1.83805 2.12706 2.31679 1.95279 2.11269 2.21761 1.85597 2.22386 2.20336 1.92308 2.02409 2.33594 1.93240 2.11993 2.23075 2.18914 2.01598 2.07801 2.12422 2.12006 2.03889 -0.01505 3.05066 -1.46454 2.71151 0.67900 -3.06273 0.00258 -0.00521 -3.13535 -0.86120 1.38615 -2.91934 2.78693 -1.24891 0.72879 -1.20872 2.96464 0.93460 1.46462 -0.64520 -2.67524 2.60289 -0.56191 -0.05045 3.06794 2.32441 -0.79526 -0.73383 2.42967 -3.08179 0.01190 -0.01249 3.08120 3.09828 -0.05773 0.02356 -3.13245 -0.02398 3.13309 0.01558 -3.11171 -1.03289 1.14673 3.13548 2.98463 -1.11893 0.86982 1.02733 -3.07623 -1.08748 0.45292 -2.76317 2.71608 -0.50001 -1.56736 1.49973 -3.13300 -1.04884 1.04807 0.98371 3.06787 -1.11841 -1.05694 1.02722 3.12413 1.45092 -1.59133 -2.74285 0.49808 -0.67386 2.56707 0.00084 -3.10365 3.04775 -0.05673 -3.06578 1.10062 -0.93673 -1.04188 3.12453 1.08717 1.10116 -1.01561 -3.05297 1.14848 -1.00366 -3.02743 -3.02599 1.10505 -0.91872 -0.97026 -3.12240 1.13701 -0.00394 3.13676 3.09920 -0.04329 -2.08694 1.04430 0.06368 -3.08827 2.09927 -1.05268 -0.00152 3.12462 -3.08772 0.03843 0.00566 3.13298 -3.13505 -0.00773 3.14093 -0.00803 0.01003 -3.13893 0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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-0.00005 0.00005 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00000 0.00001 -0.00003 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00003 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00015 -0.00012 0.00033 0.00036 0.00037 -0.00004 0.00001 -0.00000 -0.00001 -0.00006 -0.00005 -0.00006 -0.00011 -0.00010 -0.00011 -0.00004 -0.00003 -0.00004 0.00001 0.00001 0.00001 0.00010 0.00011 0.00006 0.00007 -0.00021 -0.00022 -0.00024 -0.00025 -0.00003 0.00004 0.00000 0.00006 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00005 0.00005 0.00004 0.00005 0.00006 0.00004 0.00003 0.00003 0.00002 0.00006 0.00009 0.00007 0.00009 0.00009 0.00011 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00004 0.00004 0.00004 0.00007 0.00002 0.00006 0.00001 0.00006 0.00000 -0.00001 0.00001 0.00004 0.00006 0.00032 0.00029 0.00029 0.00030 0.00027 0.00027 0.00029 0.00027 0.00027 0.00011 0.00010 0.00011 0.00014 0.00013 0.00013 0.00015 0.00014 0.00015 0.00001 -0.00003 -0.00001 -0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00007 -0.00008 -0.00000 0.00001 0.00004 0.00005 -0.00000 -0.00000 -0.00000 0.00000 0.00005 0.00001 -0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 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-0.00025 -0.00003 0.00004 0.00000 0.00006 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00005 0.00005 0.00004 0.00005 0.00006 0.00004 0.00003 0.00003 0.00002 0.00006 0.00009 0.00007 0.00009 0.00009 0.00011 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00004 0.00004 0.00004 0.00007 0.00002 0.00006 0.00001 0.00006 0.00000 -0.00001 0.00001 0.00004 0.00006 0.00032 0.00029 0.00029 0.00030 0.00027 0.00027 0.00029 0.00027 0.00027 0.00011 0.00010 0.00011 0.00014 0.00013 0.00013 0.00015 0.00014 0.00015 0.00001 -0.00003 -0.00001 -0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00007 -0.00008 -0.00000 0.00001 0.00004 0.00005 -0.00000 -0.00000 -0.00000 0.00000 2.52849 2.74328 2.59403 2.57854 2.27901 2.29086 2.79444 2.80169 2.59568 2.70651 2.62876 2.60029 2.47071 2.61223 2.89687 2.91081 2.06218 2.89035 2.06453 2.06200 2.81322 2.05452 2.05826 2.06426 2.06842 2.06578 2.56827 2.87631 2.05729 2.06252 2.91158 2.06526 2.06975 2.71023 2.03656 2.84197 2.07080 2.07150 2.58251 2.03406 2.03747 2.56826 2.03805 2.03494 2.03867 2.51542 2.05933 2.04900 2.05297 2.05689 1.87013 2.05975 2.12676 1.99088 2.26317 2.15910 1.85859 1.84263 1.97848 1.98326 1.87176 1.94728 1.86820 1.80024 1.96696 1.91944 1.85911 1.94341 1.92630 1.84272 1.99281 1.86815 1.88660 1.90468 1.92045 1.88796 2.18291 1.94157 2.15607 2.17735 2.08657 2.01903 1.93172 1.93685 1.95449 1.87824 1.88322 1.87635 2.02918 1.91686 2.33375 1.92919 1.82096 1.89999 1.95710 1.94645 1.90541 1.95340 1.89912 1.90280 1.91305 1.92076 1.87280 1.85872 2.18802 2.23576 1.97338 1.91728 1.88496 1.92003 1.90303 1.86141 1.83805 2.12704 2.31682 1.95279 2.11270 2.21759 1.85597 2.22386 2.20335 1.92307 2.02407 2.33596 1.93240 2.11992 2.23076 2.18915 2.01598 2.07802 2.12422 2.12005 2.03889 -0.01519 3.05054 -1.46421 2.71187 0.67936 -3.06277 0.00259 -0.00522 -3.13536 -0.86126 1.38610 -2.91939 2.78682 -1.24901 0.72869 -1.20876 2.96461 0.93456 1.46463 -0.64519 -2.67524 2.60299 -0.56180 -0.05039 3.06801 2.32420 -0.79548 -0.73407 2.42942 -3.08182 0.01193 -0.01248 3.08127 3.09829 -0.05772 0.02355 -3.13245 -0.02398 3.13309 0.01558 -3.11170 -1.03284 1.14679 3.13553 2.98468 -1.11888 0.86986 1.02736 -3.07620 -1.08746 0.45299 -2.76308 2.71616 -0.49992 -1.56727 1.49984 -3.13298 -1.04882 1.04809 0.98372 3.06788 -1.11839 -1.05690 1.02726 3.12417 1.45099 -1.59132 -2.74278 0.49809 -0.67380 2.56708 0.00083 -3.10364 3.04779 -0.05668 -3.06546 1.10092 -0.93644 -1.04158 3.12480 1.08744 1.10146 -1.01534 -3.05270 1.14860 -1.00356 -3.02732 -3.02585 1.10518 -0.91858 -0.97010 -3.12226 1.13716 -0.00393 3.13673 3.09919 -0.04334 -2.08695 1.04428 0.06369 -3.08826 2.09926 -1.05269 -0.00152 3.12461 -3.08778 0.03835 0.00566 3.13299 -3.13501 -0.00769 3.14093 -0.00803 0.01003 -3.13893 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.002551 0.000450 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.320753e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2369.1903077403 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 -0.0589582171 0.000000 3.151117 0.000000 2.258114 3.397075 0.000000 3.426780 4.429145 5.291744 0.000000 2.684423 3.202323 3.635011 2.292320 0.000000 3.205101 5.261243 4.604787 2.287677 2.375531 0.000000 4.475683 7.172357 5.758080 4.125679 4.538613 2.223540 0.000000 2.378340 3.270906 2.424749 3.579343 1.478748 2.863344 4.640680 0.000000 3.678013 3.461982 2.863751 4.806645 2.516789 4.221180 5.977933 1.532969 0.000000 3.385293 2.430862 4.259987 2.693764 1.482600 3.706475 5.897799 2.538564 3.006336 0.000000 1.337990 2.965740 1.206012 4.089262 2.526966 3.516495 4.910780 1.540335 2.541425 3.290128 0.000000 2.831091 4.139820 4.401547 1.212271 1.373581 1.432216 3.584070 2.493462 3.784919 2.397058 3.204648 0.000000 4.910720 4.637773 4.330161 5.177296 3.035183 4.499715 6.252980 2.549294 1.529512 3.508739 3.907564 4.172723 0.000000 3.049409 1.372705 4.040076 3.225652 2.494477 4.480071 6.502074 3.171697 3.714244 1.488688 3.217151 3.176851 4.622721 0.000000 1.451675 3.855789 2.725409 4.523432 4.121410 4.375708 5.170932 3.742453 4.906422 4.660624 2.390076 4.135075 6.245632 3.980254 0.000000 2.444188 5.272716 3.276544 5.306692 4.981067 4.583629 4.705218 4.415171 5.626058 5.824377 3.144665 4.807746 6.879124 5.370113 1.522076 0.000000 3.407108 2.235396 4.823302 3.351019 3.472906 4.988901 6.822689 4.251072 5.001760 2.619079 4.008606 3.702360 5.936908 1.359072 3.966495 5.407862 0.000000 3.815737 6.310563 4.474893 6.575569 6.441565 6.025175 5.902615 5.906092 7.047791 7.157353 4.543185 6.224957 8.360823 6.502007 2.538044 1.540745 6.320965 0.000000 4.161163 6.104047 5.009143 3.509935 3.053456 1.391078 2.261657 3.171247 4.220938 4.466847 4.094364 2.555421 4.153754 5.460091 5.349111 5.353342 6.169563 6.824084 0.000000 3.515995 6.084018 5.146759 2.904174 3.574719 1.376028 1.307439 3.924859 5.378230 4.817777 4.146884 2.476268 5.795168 5.320155 4.308271 4.178531 5.553533 5.450286 2.217015 0.000000 3.708292 2.233519 4.766711 4.639134 4.490921 6.011010 7.687096 4.900111 5.520852 3.715888 4.260278 4.852590 6.674493 2.238520 3.815773 5.324777 1.434191 5.978573 7.170445 6.461043 0.000000 3.542664 1.364494 3.929998 5.117341 4.318255 6.106770 7.840436 4.375622 4.706897 3.588331 3.675085 5.017333 5.968945 2.202462 3.741147 5.235256 2.236211 5.978466 7.089832 6.707796 1.359064 0.000000 4.801696 7.183598 5.680108 4.393871 4.283670 2.192437 1.382334 4.257475 5.362963 5.717360 4.878216 3.600372 5.370470 6.571759 5.741186 5.389948 7.143069 6.730675 1.366603 2.142604 8.070583 8.049462 0.000000 4.380606 6.725235 5.556567 6.562961 6.910062 6.395995 6.245228 6.675206 7.934547 7.489952 5.397732 6.485926 9.211033 6.720837 3.096319 2.539948 6.242970 1.503904 7.384917 5.667152 5.904597 6.228570 7.274532 0.000000 5.097535 6.932059 6.241859 7.194520 7.611045 7.368902 7.424376 7.459742 8.644399 7.966920 6.129732 7.253179 9.982704 6.992441 3.744806 3.604628 6.326183 2.520808 8.452648 6.725118 5.759394 6.190298 8.452044 1.331104 0.000000 2.800621 4.339773 2.830862 3.849455 2.081906 2.437661 3.887516 1.091256 2.126320 3.421058 2.080395 2.649507 2.743175 4.167365 4.081339 4.387725 5.149003 5.918323 2.368127 3.434826 5.838505 5.381138 3.339065 6.761246 7.698956 0.000000 3.865815 2.720823 3.048221 5.023741 2.821807 4.898797 6.790091 2.165138 1.092503 2.757498 2.816901 4.181006 2.179364 3.204488 4.995981 5.947234 4.526911 7.276671 5.109139 6.043202 4.915890 3.986207 6.292279 8.089225 8.645907 3.039040 0.000000 3.953744 4.026589 2.521858 5.658643 3.417618 4.791822 6.262785 2.119386 1.091159 4.012696 2.649342 4.578540 2.166069 4.518927 4.985998 5.518581 5.745507 6.871743 4.662843 5.810565 6.068855 5.123527 5.629604 7.924804 8.671412 2.418057 1.739133 0.000000 4.131339 3.303818 5.280829 2.366074 2.079578 3.854872 6.042050 3.418338 3.941284 1.087204 4.239937 2.479127 4.151108 2.111635 5.373755 6.509541 2.828205 7.819148 4.661056 4.929593 4.141906 4.303004 5.900420 7.993131 8.444787 4.139587 3.753859 4.988458 0.000000 4.092967 2.586703 4.434173 3.699268 2.094619 4.425052 6.616533 2.738141 2.601633 1.089185 3.661902 3.260952 2.907932 2.124490 5.369548 6.518294 3.397849 7.869052 4.928717 5.644611 4.297181 3.890333 6.245897 8.329388 8.800997 3.649671 2.159789 3.642069 1.762655 0.000000 5.801257 5.134058 4.925523 6.189779 4.035664 5.591566 7.305727 3.495588 2.170879 4.274999 4.702440 5.228966 1.092361 5.296228 7.071875 7.732623 6.647330 9.173163 5.195425 6.881310 7.282819 6.451549 6.373698 10.082957 10.812047 3.737542 2.505537 2.516042 4.915080 3.473117 0.000000 5.156144 5.469125 4.605298 5.382104 3.398027 4.262047 5.732832 2.813829 2.176221 4.213112 4.184370 4.287863 1.094562 5.376011 6.480239 6.887265 6.627416 8.393635 3.600231 5.492707 7.410375 6.763463 4.693756 9.294979 10.183449 2.560318 3.087407 2.510886 4.777699 3.801672 1.764933 0.000000 5.075620 4.597239 4.934255 4.640000 2.739482 4.318249 6.251955 2.828142 2.187741 2.991980 4.293346 3.792915 1.093164 4.307063 6.484101 7.231697 5.578337 8.729506 4.097155 5.682760 6.492370 5.956131 5.415608 9.428053 10.157195 3.126903 2.572977 3.085940 3.400544 2.377919 1.767010 1.764360 0.000000 2.018689 4.022958 3.708219 4.309238 4.414908 4.613627 5.423788 4.379629 5.607675 4.765545 3.207100 4.221105 6.883538 3.924882 1.088670 2.179597 3.547540 2.809423 5.768549 4.426348 3.388084 3.696842 6.156324 2.796030 3.226489 4.784741 5.605886 5.837947 5.312660 5.603424 7.743500 7.170885 6.971589 0.000000 2.079191 3.583134 2.459739 5.300618 4.588879 5.238008 6.154244 4.035682 4.919797 4.927252 2.543150 4.874463 6.376635 4.070555 1.091436 2.174133 4.120199 2.828231 6.127830 5.317881 3.634681 3.278040 6.606547 3.533804 3.931042 4.519929 4.842878 4.878552 5.754071 5.481867 7.076142 6.720657 6.703851 1.776755 0.000000 2.706618 5.425092 2.770415 5.761808 5.035423 4.708018 4.798003 4.175098 5.219564 5.986482 2.924490 5.055150 6.465582 5.676943 2.140999 1.092893 5.950370 2.167610 5.223013 4.460151 5.872330 5.544848 5.249952 3.469609 4.517781 4.026533 5.637742 4.925433 6.774037 6.535833 7.252308 6.398901 6.966521 3.064816 2.483729 0.000000 2.637464 5.719504 3.892181 4.841978 4.841134 3.950250 3.757253 4.464784 5.831169 5.831197 3.483401 4.392191 6.919011 5.565546 2.145491 1.095260 5.575054 2.175012 4.735510 3.296777 5.739721 5.811457 4.606105 2.764370 3.974993 4.266035 6.273621 5.834156 6.382138 6.612224 7.859478 6.816150 7.180393 2.521687 3.064892 1.762401 0.000000 3.901452 3.271525 5.621755 2.959150 3.776215 4.928700 6.680345 4.798146 5.693371 3.018536 4.685605 3.648199 6.476450 2.168865 4.455120 5.780799 1.077703 6.665214 6.190648 5.376612 2.264005 3.284521 7.102321 6.393045 6.477696 5.576438 5.332970 6.504301 2.854657 3.925122 7.258020 7.087149 5.991428 3.861872 4.807077 6.433261 5.768573 0.000000 4.130413 6.189293 4.375196 7.166398 6.805371 6.723168 6.813166 6.159124 7.128564 7.385114 4.679676 6.783532 8.535020 6.596519 2.765570 2.172877 6.439314 1.095818 7.505488 6.309315 5.873752 5.723276 7.530373 2.142512 2.651916 6.293476 7.240420 6.868076 8.132880 8.005098 9.255492 8.657693 8.966644 3.121564 2.612290 2.523080 3.078666 6.920519 0.000000 4.588102 7.248941 5.053793 7.269246 7.111927 6.434021 5.956716 6.482331 7.610766 7.967956 5.194377 6.845013 8.860474 7.434917 3.463690 2.149274 7.326811 1.096191 7.076658 5.739884 7.046954 7.001587 6.789385 2.130430 3.211955 6.329064 7.952800 7.340106 8.631285 8.657336 9.671018 8.772900 9.293520 3.823729 3.778444 2.426904 2.515733 7.644262 1.758087 0.000000 4.614796 6.064884 5.136039 3.894413 2.982120 2.162155 3.320559 3.054835 3.748535 4.292896 4.282973 2.879950 3.346732 5.476128 5.921227 6.067108 6.365654 7.581682 1.076378 3.241406 7.395560 7.190768 2.241186 8.222286 9.246634 2.309351 4.672713 4.246731 4.499604 4.531583 4.336750 2.709276 3.263959 6.400539 6.576131 5.836714 5.578468 6.464218 8.166908 7.872309 0.000000 3.406116 5.999008 5.347832 2.795404 3.918158 2.141561 2.137968 4.390498 5.907238 4.950399 4.340497 2.740644 6.485962 5.188030 3.948124 3.891409 5.157818 4.996479 3.242103 1.078181 5.999745 6.425791 3.197791 4.958162 5.933397 4.112017 6.428482 6.366266 5.012115 5.897435 7.569271 6.317255 6.327701 3.825390 5.016602 4.427485 2.977600 4.876970 5.893162 5.378359 4.216945 0.000000 4.424418 3.273097 5.553251 5.351722 5.474467 6.793925 8.315009 5.885556 6.563384 4.742101 5.118165 5.690197 7.743670 3.285120 4.227414 5.665219 2.258259 6.063651 8.018164 7.084146 1.078491 2.177917 8.829517 5.776658 5.398486 6.776979 5.966575 7.062136 5.071957 5.357503 8.355215 8.459396 7.562073 3.608990 4.016435 6.327820 6.104292 2.754728 5.910212 7.157004 8.324348 6.491541 0.000000 4.121374 2.075660 4.006004 6.118891 5.128927 6.911570 8.554353 4.931091 5.071966 4.481827 4.073143 5.917693 6.413478 3.196674 4.100213 5.500631 3.305647 6.089956 7.813951 7.489391 2.243661 1.076844 8.737305 6.457156 6.334882 5.912701 4.296166 5.295475 5.276488 4.626765 6.775958 7.219350 6.542534 4.191082 3.371640 5.702185 6.233597 4.339143 5.646092 7.088433 7.890052 7.232831 2.744138 0.000000 5.746077 8.116303 6.381209 5.439377 5.210790 3.248234 2.152080 5.050678 5.989934 6.652623 5.700847 4.629915 5.850970 7.564394 6.637061 6.144805 8.191307 7.428024 2.199819 3.165996 9.100583 9.016287 1.078820 8.049588 9.276944 4.042837 6.989437 6.144387 6.846726 7.089082 6.771654 5.022603 5.975850 7.117767 7.464587 5.885670 5.372998 8.171342 8.226180 7.356799 2.759419 4.185035 9.871478 9.659533 0.000000 4.593943 7.162223 6.038225 6.284615 6.914524 6.066544 5.667045 6.816994 8.188012 7.590104 5.705937 6.286940 9.350717 6.961423 3.536985 2.866310 6.456823 2.204716 7.060734 5.155794 6.336837 6.785195 6.821012 1.089750 2.090122 6.795915 8.432914 8.253749 7.980735 8.499734 10.289271 9.355093 9.497039 3.147375 4.217683 3.831586 2.651770 6.445375 3.092551 2.542409 7.980577 4.374962 6.245546 7.151335 7.581250 0.000000 5.790942 7.512796 7.149145 7.454926 8.153482 7.836061 7.855925 8.168007 9.405636 8.435784 6.922876 7.676283 10.697722 7.438624 4.539911 4.488546 6.611949 3.507389 8.991856 7.120228 6.092805 6.719547 8.970802 2.112984 1.084283 8.422842 9.383407 9.519588 8.797991 9.329924 11.558577 10.912556 10.783829 3.833089 4.811124 5.468187 4.687359 6.611893 3.733101 4.118885 9.821608 6.223776 5.600344 6.942931 9.819888 2.430551 0.000000 5.305348 6.782824 6.132229 7.702416 7.874865 7.910307 8.137269 7.613952 8.657865 8.126067 6.191261 7.696940 10.072479 7.041452 3.888127 3.911955 6.415994 2.786141 8.967654 7.408342 5.630755 5.916353 9.063115 2.112331 1.086383 7.943653 8.563730 8.617001 8.691160 8.872649 10.823509 10.345774 10.305181 3.499021 3.765114 4.683824 4.525844 6.715216 2.463032 3.528579 9.683011 6.684031 5.219625 5.884754 9.888207 3.069917 1.849012 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2481798 0.2033526 0.1488198 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= 1.65D-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= 708 708 708 708 708 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25998043843 -1165.25998044 1 1.160494859138e+03 -7.454972409872e+03 2.760086220773e+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. 14865 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.63% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.48D-14 1.00D-09 XBig12= 2.00D+02 4.68D+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= 6.24D+01 1.52D+00. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 5.12D-01 6.58D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 2.63D-03 5.40D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 5.91D-06 2.17D-04. 122 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 9.47D-09 8.41D-06. 35 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.34D-11 2.98D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 2.06D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 880 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.153 -15.194 241.983 -21.515 0.567 210.249 348.305 -21.792 345.254 -35.974 -4.010 355.736 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT63081.500S Thu Jan 20 09:14:40 2022 -1.98536040e-01 -1.10968166e+00 5.04172604e-01 2.52153201e+02 -1.51943016e+01 2.41982586e+02 -2.15153129e+01 5.66833681e-01 2.10249339e+02 -4.9275 -3.3985 -0.0005 0.0004 0.0006 1.0340 14.2193 26.0008 28.0757 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 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/CONF81/opt-b3 #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 CONF81 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 2369.1903077403 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 -0.0589582171 0.000000 3.151117 0.000000 2.258114 3.397075 0.000000 3.426780 4.429145 5.291744 0.000000 2.684423 3.202323 3.635011 2.292320 0.000000 3.205101 5.261243 4.604787 2.287677 2.375531 0.000000 4.475683 7.172357 5.758080 4.125679 4.538613 2.223540 0.000000 2.378340 3.270906 2.424749 3.579343 1.478748 2.863344 4.640680 0.000000 3.678013 3.461982 2.863751 4.806645 2.516789 4.221180 5.977933 1.532969 0.000000 3.385293 2.430862 4.259987 2.693764 1.482600 3.706475 5.897799 2.538564 3.006336 0.000000 1.337990 2.965740 1.206012 4.089262 2.526966 3.516495 4.910780 1.540335 2.541425 3.290128 0.000000 2.831091 4.139820 4.401547 1.212271 1.373581 1.432216 3.584070 2.493462 3.784919 2.397058 3.204648 0.000000 4.910720 4.637773 4.330161 5.177296 3.035183 4.499715 6.252980 2.549294 1.529512 3.508739 3.907564 4.172723 0.000000 3.049409 1.372705 4.040076 3.225652 2.494477 4.480071 6.502074 3.171697 3.714244 1.488688 3.217151 3.176851 4.622721 0.000000 1.451675 3.855789 2.725409 4.523432 4.121410 4.375708 5.170932 3.742453 4.906422 4.660624 2.390076 4.135075 6.245632 3.980254 0.000000 2.444188 5.272716 3.276544 5.306692 4.981067 4.583629 4.705218 4.415171 5.626058 5.824377 3.144665 4.807746 6.879124 5.370113 1.522076 0.000000 3.407108 2.235396 4.823302 3.351019 3.472906 4.988901 6.822689 4.251072 5.001760 2.619079 4.008606 3.702360 5.936908 1.359072 3.966495 5.407862 0.000000 3.815737 6.310563 4.474893 6.575569 6.441565 6.025175 5.902615 5.906092 7.047791 7.157353 4.543185 6.224957 8.360823 6.502007 2.538044 1.540745 6.320965 0.000000 4.161163 6.104047 5.009143 3.509935 3.053456 1.391078 2.261657 3.171247 4.220938 4.466847 4.094364 2.555421 4.153754 5.460091 5.349111 5.353342 6.169563 6.824084 0.000000 3.515995 6.084018 5.146759 2.904174 3.574719 1.376028 1.307439 3.924859 5.378230 4.817777 4.146884 2.476268 5.795168 5.320155 4.308271 4.178531 5.553533 5.450286 2.217015 0.000000 3.708292 2.233519 4.766711 4.639134 4.490921 6.011010 7.687096 4.900111 5.520852 3.715888 4.260278 4.852590 6.674493 2.238520 3.815773 5.324777 1.434191 5.978573 7.170445 6.461043 0.000000 3.542664 1.364494 3.929998 5.117341 4.318255 6.106770 7.840436 4.375622 4.706897 3.588331 3.675085 5.017333 5.968945 2.202462 3.741147 5.235256 2.236211 5.978466 7.089832 6.707796 1.359064 0.000000 4.801696 7.183598 5.680108 4.393871 4.283670 2.192437 1.382334 4.257475 5.362963 5.717360 4.878216 3.600372 5.370470 6.571759 5.741186 5.389948 7.143069 6.730675 1.366603 2.142604 8.070583 8.049462 0.000000 4.380606 6.725235 5.556567 6.562961 6.910062 6.395995 6.245228 6.675206 7.934547 7.489952 5.397732 6.485926 9.211033 6.720837 3.096319 2.539948 6.242970 1.503904 7.384917 5.667152 5.904597 6.228570 7.274532 0.000000 5.097535 6.932059 6.241859 7.194520 7.611045 7.368902 7.424376 7.459742 8.644399 7.966920 6.129732 7.253179 9.982704 6.992441 3.744806 3.604628 6.326183 2.520808 8.452648 6.725118 5.759394 6.190298 8.452044 1.331104 0.000000 2.800621 4.339773 2.830862 3.849455 2.081906 2.437661 3.887516 1.091256 2.126320 3.421058 2.080395 2.649507 2.743175 4.167365 4.081339 4.387725 5.149003 5.918323 2.368127 3.434826 5.838505 5.381138 3.339065 6.761246 7.698956 0.000000 3.865815 2.720823 3.048221 5.023741 2.821807 4.898797 6.790091 2.165138 1.092503 2.757498 2.816901 4.181006 2.179364 3.204488 4.995981 5.947234 4.526911 7.276671 5.109139 6.043202 4.915890 3.986207 6.292279 8.089225 8.645907 3.039040 0.000000 3.953744 4.026589 2.521858 5.658643 3.417618 4.791822 6.262785 2.119386 1.091159 4.012696 2.649342 4.578540 2.166069 4.518927 4.985998 5.518581 5.745507 6.871743 4.662843 5.810565 6.068855 5.123527 5.629604 7.924804 8.671412 2.418057 1.739133 0.000000 4.131339 3.303818 5.280829 2.366074 2.079578 3.854872 6.042050 3.418338 3.941284 1.087204 4.239937 2.479127 4.151108 2.111635 5.373755 6.509541 2.828205 7.819148 4.661056 4.929593 4.141906 4.303004 5.900420 7.993131 8.444787 4.139587 3.753859 4.988458 0.000000 4.092967 2.586703 4.434173 3.699268 2.094619 4.425052 6.616533 2.738141 2.601633 1.089185 3.661902 3.260952 2.907932 2.124490 5.369548 6.518294 3.397849 7.869052 4.928717 5.644611 4.297181 3.890333 6.245897 8.329388 8.800997 3.649671 2.159789 3.642069 1.762655 0.000000 5.801257 5.134058 4.925523 6.189779 4.035664 5.591566 7.305727 3.495588 2.170879 4.274999 4.702440 5.228966 1.092361 5.296228 7.071875 7.732623 6.647330 9.173163 5.195425 6.881310 7.282819 6.451549 6.373698 10.082957 10.812047 3.737542 2.505537 2.516042 4.915080 3.473117 0.000000 5.156144 5.469125 4.605298 5.382104 3.398027 4.262047 5.732832 2.813829 2.176221 4.213112 4.184370 4.287863 1.094562 5.376011 6.480239 6.887265 6.627416 8.393635 3.600231 5.492707 7.410375 6.763463 4.693756 9.294979 10.183449 2.560318 3.087407 2.510886 4.777699 3.801672 1.764933 0.000000 5.075620 4.597239 4.934255 4.640000 2.739482 4.318249 6.251955 2.828142 2.187741 2.991980 4.293346 3.792915 1.093164 4.307063 6.484101 7.231697 5.578337 8.729506 4.097155 5.682760 6.492370 5.956131 5.415608 9.428053 10.157195 3.126903 2.572977 3.085940 3.400544 2.377919 1.767010 1.764360 0.000000 2.018689 4.022958 3.708219 4.309238 4.414908 4.613627 5.423788 4.379629 5.607675 4.765545 3.207100 4.221105 6.883538 3.924882 1.088670 2.179597 3.547540 2.809423 5.768549 4.426348 3.388084 3.696842 6.156324 2.796030 3.226489 4.784741 5.605886 5.837947 5.312660 5.603424 7.743500 7.170885 6.971589 0.000000 2.079191 3.583134 2.459739 5.300618 4.588879 5.238008 6.154244 4.035682 4.919797 4.927252 2.543150 4.874463 6.376635 4.070555 1.091436 2.174133 4.120199 2.828231 6.127830 5.317881 3.634681 3.278040 6.606547 3.533804 3.931042 4.519929 4.842878 4.878552 5.754071 5.481867 7.076142 6.720657 6.703851 1.776755 0.000000 2.706618 5.425092 2.770415 5.761808 5.035423 4.708018 4.798003 4.175098 5.219564 5.986482 2.924490 5.055150 6.465582 5.676943 2.140999 1.092893 5.950370 2.167610 5.223013 4.460151 5.872330 5.544848 5.249952 3.469609 4.517781 4.026533 5.637742 4.925433 6.774037 6.535833 7.252308 6.398901 6.966521 3.064816 2.483729 0.000000 2.637464 5.719504 3.892181 4.841978 4.841134 3.950250 3.757253 4.464784 5.831169 5.831197 3.483401 4.392191 6.919011 5.565546 2.145491 1.095260 5.575054 2.175012 4.735510 3.296777 5.739721 5.811457 4.606105 2.764370 3.974993 4.266035 6.273621 5.834156 6.382138 6.612224 7.859478 6.816150 7.180393 2.521687 3.064892 1.762401 0.000000 3.901452 3.271525 5.621755 2.959150 3.776215 4.928700 6.680345 4.798146 5.693371 3.018536 4.685605 3.648199 6.476450 2.168865 4.455120 5.780799 1.077703 6.665214 6.190648 5.376612 2.264005 3.284521 7.102321 6.393045 6.477696 5.576438 5.332970 6.504301 2.854657 3.925122 7.258020 7.087149 5.991428 3.861872 4.807077 6.433261 5.768573 0.000000 4.130413 6.189293 4.375196 7.166398 6.805371 6.723168 6.813166 6.159124 7.128564 7.385114 4.679676 6.783532 8.535020 6.596519 2.765570 2.172877 6.439314 1.095818 7.505488 6.309315 5.873752 5.723276 7.530373 2.142512 2.651916 6.293476 7.240420 6.868076 8.132880 8.005098 9.255492 8.657693 8.966644 3.121564 2.612290 2.523080 3.078666 6.920519 0.000000 4.588102 7.248941 5.053793 7.269246 7.111927 6.434021 5.956716 6.482331 7.610766 7.967956 5.194377 6.845013 8.860474 7.434917 3.463690 2.149274 7.326811 1.096191 7.076658 5.739884 7.046954 7.001587 6.789385 2.130430 3.211955 6.329064 7.952800 7.340106 8.631285 8.657336 9.671018 8.772900 9.293520 3.823729 3.778444 2.426904 2.515733 7.644262 1.758087 0.000000 4.614796 6.064884 5.136039 3.894413 2.982120 2.162155 3.320559 3.054835 3.748535 4.292896 4.282973 2.879950 3.346732 5.476128 5.921227 6.067108 6.365654 7.581682 1.076378 3.241406 7.395560 7.190768 2.241186 8.222286 9.246634 2.309351 4.672713 4.246731 4.499604 4.531583 4.336750 2.709276 3.263959 6.400539 6.576131 5.836714 5.578468 6.464218 8.166908 7.872309 0.000000 3.406116 5.999008 5.347832 2.795404 3.918158 2.141561 2.137968 4.390498 5.907238 4.950399 4.340497 2.740644 6.485962 5.188030 3.948124 3.891409 5.157818 4.996479 3.242103 1.078181 5.999745 6.425791 3.197791 4.958162 5.933397 4.112017 6.428482 6.366266 5.012115 5.897435 7.569271 6.317255 6.327701 3.825390 5.016602 4.427485 2.977600 4.876970 5.893162 5.378359 4.216945 0.000000 4.424418 3.273097 5.553251 5.351722 5.474467 6.793925 8.315009 5.885556 6.563384 4.742101 5.118165 5.690197 7.743670 3.285120 4.227414 5.665219 2.258259 6.063651 8.018164 7.084146 1.078491 2.177917 8.829517 5.776658 5.398486 6.776979 5.966575 7.062136 5.071957 5.357503 8.355215 8.459396 7.562073 3.608990 4.016435 6.327820 6.104292 2.754728 5.910212 7.157004 8.324348 6.491541 0.000000 4.121374 2.075660 4.006004 6.118891 5.128927 6.911570 8.554353 4.931091 5.071966 4.481827 4.073143 5.917693 6.413478 3.196674 4.100213 5.500631 3.305647 6.089956 7.813951 7.489391 2.243661 1.076844 8.737305 6.457156 6.334882 5.912701 4.296166 5.295475 5.276488 4.626765 6.775958 7.219350 6.542534 4.191082 3.371640 5.702185 6.233597 4.339143 5.646092 7.088433 7.890052 7.232831 2.744138 0.000000 5.746077 8.116303 6.381209 5.439377 5.210790 3.248234 2.152080 5.050678 5.989934 6.652623 5.700847 4.629915 5.850970 7.564394 6.637061 6.144805 8.191307 7.428024 2.199819 3.165996 9.100583 9.016287 1.078820 8.049588 9.276944 4.042837 6.989437 6.144387 6.846726 7.089082 6.771654 5.022603 5.975850 7.117767 7.464587 5.885670 5.372998 8.171342 8.226180 7.356799 2.759419 4.185035 9.871478 9.659533 0.000000 4.593943 7.162223 6.038225 6.284615 6.914524 6.066544 5.667045 6.816994 8.188012 7.590104 5.705937 6.286940 9.350717 6.961423 3.536985 2.866310 6.456823 2.204716 7.060734 5.155794 6.336837 6.785195 6.821012 1.089750 2.090122 6.795915 8.432914 8.253749 7.980735 8.499734 10.289271 9.355093 9.497039 3.147375 4.217683 3.831586 2.651770 6.445375 3.092551 2.542409 7.980577 4.374962 6.245546 7.151335 7.581250 0.000000 5.790942 7.512796 7.149145 7.454926 8.153482 7.836061 7.855925 8.168007 9.405636 8.435784 6.922876 7.676283 10.697722 7.438624 4.539911 4.488546 6.611949 3.507389 8.991856 7.120228 6.092805 6.719547 8.970802 2.112984 1.084283 8.422842 9.383407 9.519588 8.797991 9.329924 11.558577 10.912556 10.783829 3.833089 4.811124 5.468187 4.687359 6.611893 3.733101 4.118885 9.821608 6.223776 5.600344 6.942931 9.819888 2.430551 0.000000 5.305348 6.782824 6.132229 7.702416 7.874865 7.910307 8.137269 7.613952 8.657865 8.126067 6.191261 7.696940 10.072479 7.041452 3.888127 3.911955 6.415994 2.786141 8.967654 7.408342 5.630755 5.916353 9.063115 2.112331 1.086383 7.943653 8.563730 8.617001 8.691160 8.872649 10.823509 10.345774 10.305181 3.499021 3.765114 4.683824 4.525844 6.715216 2.463032 3.528579 9.683011 6.684031 5.219625 5.884754 9.888207 3.069917 1.849012 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2481798 0.2033526 0.1488198 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= 1.65D-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= 708 708 708 708 708 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25998043856 -1165.25998044 1 1.160494859403e+03 -7.454972409163e+03 2.760086219798e+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. PT381.500S Thu Jan 20 09:15:30 2022 GINC-ESTREMERA PAULAPLA 20-Jan-2022 0 Wavefunction pefurazoate CONF81 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2599804 RMSD=2.294e-09 Dipole=-1.1198846,-0.0323588,0.5194332 Quadrupole=-6.9561855,10.5825345,-3.626349,-1.3415106,4.1060633,8.8082881 PG=C01 [X(C18H23N3O4)] 0 0.064389637 -0.7461974437 0.2316432954 0 -3.0329327504 -0.1672931146 0.2000074913 0 -0.5324238943 -0.8073540636 2.4086028339 0 0.2032028556 1.6370929104 -2.2267061185 0 -0.5585841136 1.8468853388 -0.0748695177 0 1.7650392513 1.8499235336 -0.568745122 0 3.9366938732 1.3788919785 -0.4901560706 0 -0.3455432465 1.3398839557 1.2978137674 0 -1.3051947819 1.9489383634 2.3264607264 0 -1.9412047138 1.8478889517 -0.6100909584 0 -0.3169153488 -0.1973755301 1.3907882833 0 0.4154214427 1.7590565798 -1.0394023793 0 -1.1930715083 3.4721131798 2.4087566629 0 -2.4928844367 0.4911281547 -0.8766296105 0 0.2527461023 -2.1850550018 0.1920060634 0 1.6422096473 -2.5555214216 0.6908651295 0 -2.5038524784 -0.3208248427 -1.9664406379 0 1.9158091856 -4.0662878159 0.5619383074 0 2.3318124529 2.7413676246 0.336347762 0 2.793296762 1.0679688873 -1.0427548435 0 -3.0872883504 -1.5611329579 -1.5443729307 0 -3.3843142807 -1.4149645277 -0.2262436847 0 3.6623776739 2.4308028064 0.3637060447 0 1.9678342692 -4.535950357 -0.8658005989 0 1.162309094 -5.4461154169 -1.4085402292 0 0.6649337737 1.6253527994 1.5949386558 0 -2.3298283717 1.6365843731 2.1116948591 0 -1.056588655 1.4972978461 3.288148788 0 -1.9230763262 2.4137830909 -1.538233128 0 -2.5776319547 2.3769794647 0.0979681068 0 -1.8834224363 3.8699243826 3.1560279486 0 -0.1817574335 3.7754874864 2.6973282062 0 -1.4199914473 3.9513823429 1.4528190854 0 0.1094625272 -2.4469022397 -0.8549455624 0 -0.5271592901 -2.6596184048 0.7901454309 0 1.7327380983 -2.2543925969 1.7375459606 0 2.3881538671 -1.9890078145 0.1232167538 0 -2.1088105009 -0.0679166657 -2.936710258 0 1.1563527396 -4.6305121156 1.1148338787 0 2.8774004648 -4.2787057548 1.0434525655 0 1.7508349652 3.5092956826 0.8173275714 0 2.613354257 0.2955509356 -1.7731419989 0 -3.2616357005 -2.4407622657 -2.1435367928 0 -3.8328815804 -2.0568831499 0.5128911452 0 4.4415547728 2.9090928333 0.9363961558 0 2.7321518281 -4.0683663702 -1.4860735295 0 1.253327419 -5.7401760011 -2.4482101026 0 0.385622395 -5.9348966761 -0.8270939764 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/CONF81/opt-b3 #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 CONF81 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 2369.1903077403 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 -0.0589582171 0.000000 3.151117 0.000000 2.258114 3.397075 0.000000 3.426780 4.429145 5.291744 0.000000 2.684423 3.202323 3.635011 2.292320 0.000000 3.205101 5.261243 4.604787 2.287677 2.375531 0.000000 4.475683 7.172357 5.758080 4.125679 4.538613 2.223540 0.000000 2.378340 3.270906 2.424749 3.579343 1.478748 2.863344 4.640680 0.000000 3.678013 3.461982 2.863751 4.806645 2.516789 4.221180 5.977933 1.532969 0.000000 3.385293 2.430862 4.259987 2.693764 1.482600 3.706475 5.897799 2.538564 3.006336 0.000000 1.337990 2.965740 1.206012 4.089262 2.526966 3.516495 4.910780 1.540335 2.541425 3.290128 0.000000 2.831091 4.139820 4.401547 1.212271 1.373581 1.432216 3.584070 2.493462 3.784919 2.397058 3.204648 0.000000 4.910720 4.637773 4.330161 5.177296 3.035183 4.499715 6.252980 2.549294 1.529512 3.508739 3.907564 4.172723 0.000000 3.049409 1.372705 4.040076 3.225652 2.494477 4.480071 6.502074 3.171697 3.714244 1.488688 3.217151 3.176851 4.622721 0.000000 1.451675 3.855789 2.725409 4.523432 4.121410 4.375708 5.170932 3.742453 4.906422 4.660624 2.390076 4.135075 6.245632 3.980254 0.000000 2.444188 5.272716 3.276544 5.306692 4.981067 4.583629 4.705218 4.415171 5.626058 5.824377 3.144665 4.807746 6.879124 5.370113 1.522076 0.000000 3.407108 2.235396 4.823302 3.351019 3.472906 4.988901 6.822689 4.251072 5.001760 2.619079 4.008606 3.702360 5.936908 1.359072 3.966495 5.407862 0.000000 3.815737 6.310563 4.474893 6.575569 6.441565 6.025175 5.902615 5.906092 7.047791 7.157353 4.543185 6.224957 8.360823 6.502007 2.538044 1.540745 6.320965 0.000000 4.161163 6.104047 5.009143 3.509935 3.053456 1.391078 2.261657 3.171247 4.220938 4.466847 4.094364 2.555421 4.153754 5.460091 5.349111 5.353342 6.169563 6.824084 0.000000 3.515995 6.084018 5.146759 2.904174 3.574719 1.376028 1.307439 3.924859 5.378230 4.817777 4.146884 2.476268 5.795168 5.320155 4.308271 4.178531 5.553533 5.450286 2.217015 0.000000 3.708292 2.233519 4.766711 4.639134 4.490921 6.011010 7.687096 4.900111 5.520852 3.715888 4.260278 4.852590 6.674493 2.238520 3.815773 5.324777 1.434191 5.978573 7.170445 6.461043 0.000000 3.542664 1.364494 3.929998 5.117341 4.318255 6.106770 7.840436 4.375622 4.706897 3.588331 3.675085 5.017333 5.968945 2.202462 3.741147 5.235256 2.236211 5.978466 7.089832 6.707796 1.359064 0.000000 4.801696 7.183598 5.680108 4.393871 4.283670 2.192437 1.382334 4.257475 5.362963 5.717360 4.878216 3.600372 5.370470 6.571759 5.741186 5.389948 7.143069 6.730675 1.366603 2.142604 8.070583 8.049462 0.000000 4.380606 6.725235 5.556567 6.562961 6.910062 6.395995 6.245228 6.675206 7.934547 7.489952 5.397732 6.485926 9.211033 6.720837 3.096319 2.539948 6.242970 1.503904 7.384917 5.667152 5.904597 6.228570 7.274532 0.000000 5.097535 6.932059 6.241859 7.194520 7.611045 7.368902 7.424376 7.459742 8.644399 7.966920 6.129732 7.253179 9.982704 6.992441 3.744806 3.604628 6.326183 2.520808 8.452648 6.725118 5.759394 6.190298 8.452044 1.331104 0.000000 2.800621 4.339773 2.830862 3.849455 2.081906 2.437661 3.887516 1.091256 2.126320 3.421058 2.080395 2.649507 2.743175 4.167365 4.081339 4.387725 5.149003 5.918323 2.368127 3.434826 5.838505 5.381138 3.339065 6.761246 7.698956 0.000000 3.865815 2.720823 3.048221 5.023741 2.821807 4.898797 6.790091 2.165138 1.092503 2.757498 2.816901 4.181006 2.179364 3.204488 4.995981 5.947234 4.526911 7.276671 5.109139 6.043202 4.915890 3.986207 6.292279 8.089225 8.645907 3.039040 0.000000 3.953744 4.026589 2.521858 5.658643 3.417618 4.791822 6.262785 2.119386 1.091159 4.012696 2.649342 4.578540 2.166069 4.518927 4.985998 5.518581 5.745507 6.871743 4.662843 5.810565 6.068855 5.123527 5.629604 7.924804 8.671412 2.418057 1.739133 0.000000 4.131339 3.303818 5.280829 2.366074 2.079578 3.854872 6.042050 3.418338 3.941284 1.087204 4.239937 2.479127 4.151108 2.111635 5.373755 6.509541 2.828205 7.819148 4.661056 4.929593 4.141906 4.303004 5.900420 7.993131 8.444787 4.139587 3.753859 4.988458 0.000000 4.092967 2.586703 4.434173 3.699268 2.094619 4.425052 6.616533 2.738141 2.601633 1.089185 3.661902 3.260952 2.907932 2.124490 5.369548 6.518294 3.397849 7.869052 4.928717 5.644611 4.297181 3.890333 6.245897 8.329388 8.800997 3.649671 2.159789 3.642069 1.762655 0.000000 5.801257 5.134058 4.925523 6.189779 4.035664 5.591566 7.305727 3.495588 2.170879 4.274999 4.702440 5.228966 1.092361 5.296228 7.071875 7.732623 6.647330 9.173163 5.195425 6.881310 7.282819 6.451549 6.373698 10.082957 10.812047 3.737542 2.505537 2.516042 4.915080 3.473117 0.000000 5.156144 5.469125 4.605298 5.382104 3.398027 4.262047 5.732832 2.813829 2.176221 4.213112 4.184370 4.287863 1.094562 5.376011 6.480239 6.887265 6.627416 8.393635 3.600231 5.492707 7.410375 6.763463 4.693756 9.294979 10.183449 2.560318 3.087407 2.510886 4.777699 3.801672 1.764933 0.000000 5.075620 4.597239 4.934255 4.640000 2.739482 4.318249 6.251955 2.828142 2.187741 2.991980 4.293346 3.792915 1.093164 4.307063 6.484101 7.231697 5.578337 8.729506 4.097155 5.682760 6.492370 5.956131 5.415608 9.428053 10.157195 3.126903 2.572977 3.085940 3.400544 2.377919 1.767010 1.764360 0.000000 2.018689 4.022958 3.708219 4.309238 4.414908 4.613627 5.423788 4.379629 5.607675 4.765545 3.207100 4.221105 6.883538 3.924882 1.088670 2.179597 3.547540 2.809423 5.768549 4.426348 3.388084 3.696842 6.156324 2.796030 3.226489 4.784741 5.605886 5.837947 5.312660 5.603424 7.743500 7.170885 6.971589 0.000000 2.079191 3.583134 2.459739 5.300618 4.588879 5.238008 6.154244 4.035682 4.919797 4.927252 2.543150 4.874463 6.376635 4.070555 1.091436 2.174133 4.120199 2.828231 6.127830 5.317881 3.634681 3.278040 6.606547 3.533804 3.931042 4.519929 4.842878 4.878552 5.754071 5.481867 7.076142 6.720657 6.703851 1.776755 0.000000 2.706618 5.425092 2.770415 5.761808 5.035423 4.708018 4.798003 4.175098 5.219564 5.986482 2.924490 5.055150 6.465582 5.676943 2.140999 1.092893 5.950370 2.167610 5.223013 4.460151 5.872330 5.544848 5.249952 3.469609 4.517781 4.026533 5.637742 4.925433 6.774037 6.535833 7.252308 6.398901 6.966521 3.064816 2.483729 0.000000 2.637464 5.719504 3.892181 4.841978 4.841134 3.950250 3.757253 4.464784 5.831169 5.831197 3.483401 4.392191 6.919011 5.565546 2.145491 1.095260 5.575054 2.175012 4.735510 3.296777 5.739721 5.811457 4.606105 2.764370 3.974993 4.266035 6.273621 5.834156 6.382138 6.612224 7.859478 6.816150 7.180393 2.521687 3.064892 1.762401 0.000000 3.901452 3.271525 5.621755 2.959150 3.776215 4.928700 6.680345 4.798146 5.693371 3.018536 4.685605 3.648199 6.476450 2.168865 4.455120 5.780799 1.077703 6.665214 6.190648 5.376612 2.264005 3.284521 7.102321 6.393045 6.477696 5.576438 5.332970 6.504301 2.854657 3.925122 7.258020 7.087149 5.991428 3.861872 4.807077 6.433261 5.768573 0.000000 4.130413 6.189293 4.375196 7.166398 6.805371 6.723168 6.813166 6.159124 7.128564 7.385114 4.679676 6.783532 8.535020 6.596519 2.765570 2.172877 6.439314 1.095818 7.505488 6.309315 5.873752 5.723276 7.530373 2.142512 2.651916 6.293476 7.240420 6.868076 8.132880 8.005098 9.255492 8.657693 8.966644 3.121564 2.612290 2.523080 3.078666 6.920519 0.000000 4.588102 7.248941 5.053793 7.269246 7.111927 6.434021 5.956716 6.482331 7.610766 7.967956 5.194377 6.845013 8.860474 7.434917 3.463690 2.149274 7.326811 1.096191 7.076658 5.739884 7.046954 7.001587 6.789385 2.130430 3.211955 6.329064 7.952800 7.340106 8.631285 8.657336 9.671018 8.772900 9.293520 3.823729 3.778444 2.426904 2.515733 7.644262 1.758087 0.000000 4.614796 6.064884 5.136039 3.894413 2.982120 2.162155 3.320559 3.054835 3.748535 4.292896 4.282973 2.879950 3.346732 5.476128 5.921227 6.067108 6.365654 7.581682 1.076378 3.241406 7.395560 7.190768 2.241186 8.222286 9.246634 2.309351 4.672713 4.246731 4.499604 4.531583 4.336750 2.709276 3.263959 6.400539 6.576131 5.836714 5.578468 6.464218 8.166908 7.872309 0.000000 3.406116 5.999008 5.347832 2.795404 3.918158 2.141561 2.137968 4.390498 5.907238 4.950399 4.340497 2.740644 6.485962 5.188030 3.948124 3.891409 5.157818 4.996479 3.242103 1.078181 5.999745 6.425791 3.197791 4.958162 5.933397 4.112017 6.428482 6.366266 5.012115 5.897435 7.569271 6.317255 6.327701 3.825390 5.016602 4.427485 2.977600 4.876970 5.893162 5.378359 4.216945 0.000000 4.424418 3.273097 5.553251 5.351722 5.474467 6.793925 8.315009 5.885556 6.563384 4.742101 5.118165 5.690197 7.743670 3.285120 4.227414 5.665219 2.258259 6.063651 8.018164 7.084146 1.078491 2.177917 8.829517 5.776658 5.398486 6.776979 5.966575 7.062136 5.071957 5.357503 8.355215 8.459396 7.562073 3.608990 4.016435 6.327820 6.104292 2.754728 5.910212 7.157004 8.324348 6.491541 0.000000 4.121374 2.075660 4.006004 6.118891 5.128927 6.911570 8.554353 4.931091 5.071966 4.481827 4.073143 5.917693 6.413478 3.196674 4.100213 5.500631 3.305647 6.089956 7.813951 7.489391 2.243661 1.076844 8.737305 6.457156 6.334882 5.912701 4.296166 5.295475 5.276488 4.626765 6.775958 7.219350 6.542534 4.191082 3.371640 5.702185 6.233597 4.339143 5.646092 7.088433 7.890052 7.232831 2.744138 0.000000 5.746077 8.116303 6.381209 5.439377 5.210790 3.248234 2.152080 5.050678 5.989934 6.652623 5.700847 4.629915 5.850970 7.564394 6.637061 6.144805 8.191307 7.428024 2.199819 3.165996 9.100583 9.016287 1.078820 8.049588 9.276944 4.042837 6.989437 6.144387 6.846726 7.089082 6.771654 5.022603 5.975850 7.117767 7.464587 5.885670 5.372998 8.171342 8.226180 7.356799 2.759419 4.185035 9.871478 9.659533 0.000000 4.593943 7.162223 6.038225 6.284615 6.914524 6.066544 5.667045 6.816994 8.188012 7.590104 5.705937 6.286940 9.350717 6.961423 3.536985 2.866310 6.456823 2.204716 7.060734 5.155794 6.336837 6.785195 6.821012 1.089750 2.090122 6.795915 8.432914 8.253749 7.980735 8.499734 10.289271 9.355093 9.497039 3.147375 4.217683 3.831586 2.651770 6.445375 3.092551 2.542409 7.980577 4.374962 6.245546 7.151335 7.581250 0.000000 5.790942 7.512796 7.149145 7.454926 8.153482 7.836061 7.855925 8.168007 9.405636 8.435784 6.922876 7.676283 10.697722 7.438624 4.539911 4.488546 6.611949 3.507389 8.991856 7.120228 6.092805 6.719547 8.970802 2.112984 1.084283 8.422842 9.383407 9.519588 8.797991 9.329924 11.558577 10.912556 10.783829 3.833089 4.811124 5.468187 4.687359 6.611893 3.733101 4.118885 9.821608 6.223776 5.600344 6.942931 9.819888 2.430551 0.000000 5.305348 6.782824 6.132229 7.702416 7.874865 7.910307 8.137269 7.613952 8.657865 8.126067 6.191261 7.696940 10.072479 7.041452 3.888127 3.911955 6.415994 2.786141 8.967654 7.408342 5.630755 5.916353 9.063115 2.112331 1.086383 7.943653 8.563730 8.617001 8.691160 8.872649 10.823509 10.345774 10.305181 3.499021 3.765114 4.683824 4.525844 6.715216 2.463032 3.528579 9.683011 6.684031 5.219625 5.884754 9.888207 3.069917 1.849012 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2481798 0.2033526 0.1488198 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= 1.65D-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= 708 708 708 708 708 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25998043857 -1165.25998044 1 1.160494859403e+03 -7.454972409163e+03 2.760086219798e+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 4.9165 252.18 0.0125 0.000 92 93 0.69689 -1165.07930297 2 Singlet-A 5.1210 242.11 0.0298 0.000 91 93 0.67463 3 Singlet-A 5.4212 228.70 0.0331 0.000 89 93 0.18122 90 93 0.52731 90 95 -0.15376 90 96 -0.15107 90 97 0.18518 91 93 -0.10938 92 95 -0.10414 4 Singlet-A 5.5475 223.50 0.0050 0.000 87 93 -0.10422 88 93 0.27641 90 93 0.11628 92 95 0.43797 92 96 0.32600 92 97 -0.21682 5 Singlet-A 5.6150 220.81 0.0080 0.000 85 93 0.18830 87 93 -0.17331 88 93 0.44670 90 93 -0.10183 91 95 -0.11174 92 95 -0.26931 92 96 -0.17867 92 97 0.11650 6 Singlet-A 5.7143 216.97 0.1509 0.000 87 93 -0.13617 88 93 -0.20330 90 95 -0.11477 90 97 0.10904 92 94 0.50167 92 95 0.11088 92 96 -0.18619 92 97 -0.12540 92 98 0.14755 92 99 0.10802 7 Singlet-A 5.7317 216.31 0.0109 0.000 87 93 0.37686 88 93 0.33925 90 93 0.14443 91 95 0.17484 91 96 0.12450 92 94 0.23319 92 96 -0.13978 92 97 -0.10159 92 98 0.10051 8 Singlet-A 5.7556 215.41 0.0468 0.000 91 94 0.12726 92 94 0.32624 92 95 -0.19731 92 96 0.42106 92 97 0.24160 92 98 -0.23024 92 99 -0.14238 9 Singlet-A 5.8069 213.51 0.0352 0.000 87 93 -0.13392 91 94 0.54475 91 95 0.26927 91 96 0.21581 92 94 -0.15143 10 Singlet-A 5.8100 213.40 0.0005 0.000 91 94 -0.17734 92 95 0.36715 92 96 -0.18316 92 97 0.51052 92 99 -0.10640 PT28863S Thu Jan 20 10:15:45 2022 GINC-ESTREMERA PAULAPLA 20-Jan-2022 0 Electronic spectrum pefurazoate CONF81 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2599804 RMSD=2.089e-09 PG=C01 [X(C18H23N3O4)] 0 0.064389637 -0.7461974437 0.2316432954 0 -3.0329327504 -0.1672931146 0.2000074913 0 -0.5324238943 -0.8073540636 2.4086028339 0 0.2032028556 1.6370929104 -2.2267061185 0 -0.5585841136 1.8468853388 -0.0748695177 0 1.7650392513 1.8499235336 -0.568745122 0 3.9366938732 1.3788919785 -0.4901560706 0 -0.3455432465 1.3398839557 1.2978137674 0 -1.3051947819 1.9489383634 2.3264607264 0 -1.9412047138 1.8478889517 -0.6100909584 0 -0.3169153488 -0.1973755301 1.3907882833 0 0.4154214427 1.7590565798 -1.0394023793 0 -1.1930715083 3.4721131798 2.4087566629 0 -2.4928844367 0.4911281547 -0.8766296105 0 0.2527461023 -2.1850550018 0.1920060634 0 1.6422096473 -2.5555214216 0.6908651295 0 -2.5038524784 -0.3208248427 -1.9664406379 0 1.9158091856 -4.0662878159 0.5619383074 0 2.3318124529 2.7413676246 0.336347762 0 2.793296762 1.0679688873 -1.0427548435 0 -3.0872883504 -1.5611329579 -1.5443729307 0 -3.3843142807 -1.4149645277 -0.2262436847 0 3.6623776739 2.4308028064 0.3637060447 0 1.9678342692 -4.535950357 -0.8658005989 0 1.162309094 -5.4461154169 -1.4085402292 0 0.6649337737 1.6253527994 1.5949386558 0 -2.3298283717 1.6365843731 2.1116948591 0 -1.056588655 1.4972978461 3.288148788 0 -1.9230763262 2.4137830909 -1.538233128 0 -2.5776319547 2.3769794647 0.0979681068 0 -1.8834224363 3.8699243826 3.1560279486 0 -0.1817574335 3.7754874864 2.6973282062 0 -1.4199914473 3.9513823429 1.4528190854 0 0.1094625272 -2.4469022397 -0.8549455624 0 -0.5271592901 -2.6596184048 0.7901454309 0 1.7327380983 -2.2543925969 1.7375459606 0 2.3881538671 -1.9890078145 0.1232167538 0 -2.1088105009 -0.0679166657 -2.936710258 0 1.1563527396 -4.6305121156 1.1148338787 0 2.8774004648 -4.2787057548 1.0434525655 0 1.7508349652 3.5092956826 0.8173275714 0 2.613354257 0.2955509356 -1.7731419989 0 -3.2616357005 -2.4407622657 -2.1435367928 0 -3.8328815804 -2.0568831499 0.5128911452 0 4.4415547728 2.9090928333 0.9363961558 0 2.7321518281 -4.0683663702 -1.4860735295 0 1.253327419 -5.7401760011 -2.4482101026 0 0.385622395 -5.9348966761 -0.8270939764 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/CONF81/opt-b3 #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 CONF81 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 2369.1903077403 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 -0.0589582171 0.000000 3.151117 0.000000 2.258114 3.397075 0.000000 3.426780 4.429145 5.291744 0.000000 2.684423 3.202323 3.635011 2.292320 0.000000 3.205101 5.261243 4.604787 2.287677 2.375531 0.000000 4.475683 7.172357 5.758080 4.125679 4.538613 2.223540 0.000000 2.378340 3.270906 2.424749 3.579343 1.478748 2.863344 4.640680 0.000000 3.678013 3.461982 2.863751 4.806645 2.516789 4.221180 5.977933 1.532969 0.000000 3.385293 2.430862 4.259987 2.693764 1.482600 3.706475 5.897799 2.538564 3.006336 0.000000 1.337990 2.965740 1.206012 4.089262 2.526966 3.516495 4.910780 1.540335 2.541425 3.290128 0.000000 2.831091 4.139820 4.401547 1.212271 1.373581 1.432216 3.584070 2.493462 3.784919 2.397058 3.204648 0.000000 4.910720 4.637773 4.330161 5.177296 3.035183 4.499715 6.252980 2.549294 1.529512 3.508739 3.907564 4.172723 0.000000 3.049409 1.372705 4.040076 3.225652 2.494477 4.480071 6.502074 3.171697 3.714244 1.488688 3.217151 3.176851 4.622721 0.000000 1.451675 3.855789 2.725409 4.523432 4.121410 4.375708 5.170932 3.742453 4.906422 4.660624 2.390076 4.135075 6.245632 3.980254 0.000000 2.444188 5.272716 3.276544 5.306692 4.981067 4.583629 4.705218 4.415171 5.626058 5.824377 3.144665 4.807746 6.879124 5.370113 1.522076 0.000000 3.407108 2.235396 4.823302 3.351019 3.472906 4.988901 6.822689 4.251072 5.001760 2.619079 4.008606 3.702360 5.936908 1.359072 3.966495 5.407862 0.000000 3.815737 6.310563 4.474893 6.575569 6.441565 6.025175 5.902615 5.906092 7.047791 7.157353 4.543185 6.224957 8.360823 6.502007 2.538044 1.540745 6.320965 0.000000 4.161163 6.104047 5.009143 3.509935 3.053456 1.391078 2.261657 3.171247 4.220938 4.466847 4.094364 2.555421 4.153754 5.460091 5.349111 5.353342 6.169563 6.824084 0.000000 3.515995 6.084018 5.146759 2.904174 3.574719 1.376028 1.307439 3.924859 5.378230 4.817777 4.146884 2.476268 5.795168 5.320155 4.308271 4.178531 5.553533 5.450286 2.217015 0.000000 3.708292 2.233519 4.766711 4.639134 4.490921 6.011010 7.687096 4.900111 5.520852 3.715888 4.260278 4.852590 6.674493 2.238520 3.815773 5.324777 1.434191 5.978573 7.170445 6.461043 0.000000 3.542664 1.364494 3.929998 5.117341 4.318255 6.106770 7.840436 4.375622 4.706897 3.588331 3.675085 5.017333 5.968945 2.202462 3.741147 5.235256 2.236211 5.978466 7.089832 6.707796 1.359064 0.000000 4.801696 7.183598 5.680108 4.393871 4.283670 2.192437 1.382334 4.257475 5.362963 5.717360 4.878216 3.600372 5.370470 6.571759 5.741186 5.389948 7.143069 6.730675 1.366603 2.142604 8.070583 8.049462 0.000000 4.380606 6.725235 5.556567 6.562961 6.910062 6.395995 6.245228 6.675206 7.934547 7.489952 5.397732 6.485926 9.211033 6.720837 3.096319 2.539948 6.242970 1.503904 7.384917 5.667152 5.904597 6.228570 7.274532 0.000000 5.097535 6.932059 6.241859 7.194520 7.611045 7.368902 7.424376 7.459742 8.644399 7.966920 6.129732 7.253179 9.982704 6.992441 3.744806 3.604628 6.326183 2.520808 8.452648 6.725118 5.759394 6.190298 8.452044 1.331104 0.000000 2.800621 4.339773 2.830862 3.849455 2.081906 2.437661 3.887516 1.091256 2.126320 3.421058 2.080395 2.649507 2.743175 4.167365 4.081339 4.387725 5.149003 5.918323 2.368127 3.434826 5.838505 5.381138 3.339065 6.761246 7.698956 0.000000 3.865815 2.720823 3.048221 5.023741 2.821807 4.898797 6.790091 2.165138 1.092503 2.757498 2.816901 4.181006 2.179364 3.204488 4.995981 5.947234 4.526911 7.276671 5.109139 6.043202 4.915890 3.986207 6.292279 8.089225 8.645907 3.039040 0.000000 3.953744 4.026589 2.521858 5.658643 3.417618 4.791822 6.262785 2.119386 1.091159 4.012696 2.649342 4.578540 2.166069 4.518927 4.985998 5.518581 5.745507 6.871743 4.662843 5.810565 6.068855 5.123527 5.629604 7.924804 8.671412 2.418057 1.739133 0.000000 4.131339 3.303818 5.280829 2.366074 2.079578 3.854872 6.042050 3.418338 3.941284 1.087204 4.239937 2.479127 4.151108 2.111635 5.373755 6.509541 2.828205 7.819148 4.661056 4.929593 4.141906 4.303004 5.900420 7.993131 8.444787 4.139587 3.753859 4.988458 0.000000 4.092967 2.586703 4.434173 3.699268 2.094619 4.425052 6.616533 2.738141 2.601633 1.089185 3.661902 3.260952 2.907932 2.124490 5.369548 6.518294 3.397849 7.869052 4.928717 5.644611 4.297181 3.890333 6.245897 8.329388 8.800997 3.649671 2.159789 3.642069 1.762655 0.000000 5.801257 5.134058 4.925523 6.189779 4.035664 5.591566 7.305727 3.495588 2.170879 4.274999 4.702440 5.228966 1.092361 5.296228 7.071875 7.732623 6.647330 9.173163 5.195425 6.881310 7.282819 6.451549 6.373698 10.082957 10.812047 3.737542 2.505537 2.516042 4.915080 3.473117 0.000000 5.156144 5.469125 4.605298 5.382104 3.398027 4.262047 5.732832 2.813829 2.176221 4.213112 4.184370 4.287863 1.094562 5.376011 6.480239 6.887265 6.627416 8.393635 3.600231 5.492707 7.410375 6.763463 4.693756 9.294979 10.183449 2.560318 3.087407 2.510886 4.777699 3.801672 1.764933 0.000000 5.075620 4.597239 4.934255 4.640000 2.739482 4.318249 6.251955 2.828142 2.187741 2.991980 4.293346 3.792915 1.093164 4.307063 6.484101 7.231697 5.578337 8.729506 4.097155 5.682760 6.492370 5.956131 5.415608 9.428053 10.157195 3.126903 2.572977 3.085940 3.400544 2.377919 1.767010 1.764360 0.000000 2.018689 4.022958 3.708219 4.309238 4.414908 4.613627 5.423788 4.379629 5.607675 4.765545 3.207100 4.221105 6.883538 3.924882 1.088670 2.179597 3.547540 2.809423 5.768549 4.426348 3.388084 3.696842 6.156324 2.796030 3.226489 4.784741 5.605886 5.837947 5.312660 5.603424 7.743500 7.170885 6.971589 0.000000 2.079191 3.583134 2.459739 5.300618 4.588879 5.238008 6.154244 4.035682 4.919797 4.927252 2.543150 4.874463 6.376635 4.070555 1.091436 2.174133 4.120199 2.828231 6.127830 5.317881 3.634681 3.278040 6.606547 3.533804 3.931042 4.519929 4.842878 4.878552 5.754071 5.481867 7.076142 6.720657 6.703851 1.776755 0.000000 2.706618 5.425092 2.770415 5.761808 5.035423 4.708018 4.798003 4.175098 5.219564 5.986482 2.924490 5.055150 6.465582 5.676943 2.140999 1.092893 5.950370 2.167610 5.223013 4.460151 5.872330 5.544848 5.249952 3.469609 4.517781 4.026533 5.637742 4.925433 6.774037 6.535833 7.252308 6.398901 6.966521 3.064816 2.483729 0.000000 2.637464 5.719504 3.892181 4.841978 4.841134 3.950250 3.757253 4.464784 5.831169 5.831197 3.483401 4.392191 6.919011 5.565546 2.145491 1.095260 5.575054 2.175012 4.735510 3.296777 5.739721 5.811457 4.606105 2.764370 3.974993 4.266035 6.273621 5.834156 6.382138 6.612224 7.859478 6.816150 7.180393 2.521687 3.064892 1.762401 0.000000 3.901452 3.271525 5.621755 2.959150 3.776215 4.928700 6.680345 4.798146 5.693371 3.018536 4.685605 3.648199 6.476450 2.168865 4.455120 5.780799 1.077703 6.665214 6.190648 5.376612 2.264005 3.284521 7.102321 6.393045 6.477696 5.576438 5.332970 6.504301 2.854657 3.925122 7.258020 7.087149 5.991428 3.861872 4.807077 6.433261 5.768573 0.000000 4.130413 6.189293 4.375196 7.166398 6.805371 6.723168 6.813166 6.159124 7.128564 7.385114 4.679676 6.783532 8.535020 6.596519 2.765570 2.172877 6.439314 1.095818 7.505488 6.309315 5.873752 5.723276 7.530373 2.142512 2.651916 6.293476 7.240420 6.868076 8.132880 8.005098 9.255492 8.657693 8.966644 3.121564 2.612290 2.523080 3.078666 6.920519 0.000000 4.588102 7.248941 5.053793 7.269246 7.111927 6.434021 5.956716 6.482331 7.610766 7.967956 5.194377 6.845013 8.860474 7.434917 3.463690 2.149274 7.326811 1.096191 7.076658 5.739884 7.046954 7.001587 6.789385 2.130430 3.211955 6.329064 7.952800 7.340106 8.631285 8.657336 9.671018 8.772900 9.293520 3.823729 3.778444 2.426904 2.515733 7.644262 1.758087 0.000000 4.614796 6.064884 5.136039 3.894413 2.982120 2.162155 3.320559 3.054835 3.748535 4.292896 4.282973 2.879950 3.346732 5.476128 5.921227 6.067108 6.365654 7.581682 1.076378 3.241406 7.395560 7.190768 2.241186 8.222286 9.246634 2.309351 4.672713 4.246731 4.499604 4.531583 4.336750 2.709276 3.263959 6.400539 6.576131 5.836714 5.578468 6.464218 8.166908 7.872309 0.000000 3.406116 5.999008 5.347832 2.795404 3.918158 2.141561 2.137968 4.390498 5.907238 4.950399 4.340497 2.740644 6.485962 5.188030 3.948124 3.891409 5.157818 4.996479 3.242103 1.078181 5.999745 6.425791 3.197791 4.958162 5.933397 4.112017 6.428482 6.366266 5.012115 5.897435 7.569271 6.317255 6.327701 3.825390 5.016602 4.427485 2.977600 4.876970 5.893162 5.378359 4.216945 0.000000 4.424418 3.273097 5.553251 5.351722 5.474467 6.793925 8.315009 5.885556 6.563384 4.742101 5.118165 5.690197 7.743670 3.285120 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8.226180 7.356799 2.759419 4.185035 9.871478 9.659533 0.000000 4.593943 7.162223 6.038225 6.284615 6.914524 6.066544 5.667045 6.816994 8.188012 7.590104 5.705937 6.286940 9.350717 6.961423 3.536985 2.866310 6.456823 2.204716 7.060734 5.155794 6.336837 6.785195 6.821012 1.089750 2.090122 6.795915 8.432914 8.253749 7.980735 8.499734 10.289271 9.355093 9.497039 3.147375 4.217683 3.831586 2.651770 6.445375 3.092551 2.542409 7.980577 4.374962 6.245546 7.151335 7.581250 0.000000 5.790942 7.512796 7.149145 7.454926 8.153482 7.836061 7.855925 8.168007 9.405636 8.435784 6.922876 7.676283 10.697722 7.438624 4.539911 4.488546 6.611949 3.507389 8.991856 7.120228 6.092805 6.719547 8.970802 2.112984 1.084283 8.422842 9.383407 9.519588 8.797991 9.329924 11.558577 10.912556 10.783829 3.833089 4.811124 5.468187 4.687359 6.611893 3.733101 4.118885 9.821608 6.223776 5.600344 6.942931 9.819888 2.430551 0.000000 5.305348 6.782824 6.132229 7.702416 7.874865 7.910307 8.137269 7.613952 8.657865 8.126067 6.191261 7.696940 10.072479 7.041452 3.888127 3.911955 6.415994 2.786141 8.967654 7.408342 5.630755 5.916353 9.063115 2.112331 1.086383 7.943653 8.563730 8.617001 8.691160 8.872649 10.823509 10.345774 10.305181 3.499021 3.765114 4.683824 4.525844 6.715216 2.463032 3.528579 9.683011 6.684031 5.219625 5.884754 9.888207 3.069917 1.849012 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2481798 0.2033526 0.1488198 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= 1.86D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 8.65D-07 NBFU= 1181 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1321 1321 1321 1321 1321 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26629303341 -1165.34034244355 -0.074049410143 -1165.34025396604 0.000088477511 -1165.34062808821 -0.000374122169 -1165.34071719141 -0.000089103200 -1165.34072503753 -0.000007846120 -1165.34072557600 -0.000000538472 -1165.34072563213 -0.000000056137 -1165.34072563617 -0.000000004037 -1165.34072563693 -0.000000000762 -1165.34072563683 0.000000000107 -1165.34072564 11 1.160147343957e+03 -7.455059605260e+03 2.760440186142e+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. PT21875.800S Thu Jan 20 11:01:26 2022 GINC-ESTREMERA PAULAPLA 20-Jan-2022 0 Single Point pefurazoate CONF81 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3407256 RMSD=4.354e-09 Dipole=-1.0975644,-0.0149979,0.509555 Quadrupole=-6.6596089,10.2880661,-3.6284572,-1.4437356,3.9243638,8.5489332 PG=C01 [X(C18H23N3O4)] 0 0.064389637 -0.7461974437 0.2316432954 0 -3.0329327504 -0.1672931146 0.2000074913 0 -0.5324238943 -0.8073540636 2.4086028339 0 0.2032028556 1.6370929104 -2.2267061185 0 -0.5585841136 1.8468853388 -0.0748695177 0 1.7650392513 1.8499235336 -0.568745122 0 3.9366938732 1.3788919785 -0.4901560706 0 -0.3455432465 1.3398839557 1.2978137674 0 -1.3051947819 1.9489383634 2.3264607264 0 -1.9412047138 1.8478889517 -0.6100909584 0 -0.3169153488 -0.1973755301 1.3907882833 0 0.4154214427 1.7590565798 -1.0394023793 0 -1.1930715083 3.4721131798 2.4087566629 0 -2.4928844367 0.4911281547 -0.8766296105 0 0.2527461023 -2.1850550018 0.1920060634 0 1.6422096473 -2.5555214216 0.6908651295 0 -2.5038524784 -0.3208248427 -1.9664406379 0 1.9158091856 -4.0662878159 0.5619383074 0 2.3318124529 2.7413676246 0.336347762 0 2.793296762 1.0679688873 -1.0427548435 0 -3.0872883504 -1.5611329579 -1.5443729307 0 -3.3843142807 -1.4149645277 -0.2262436847 0 3.6623776739 2.4308028064 0.3637060447 0 1.9678342692 -4.535950357 -0.8658005989 0 1.162309094 -5.4461154169 -1.4085402292 0 0.6649337737 1.6253527994 1.5949386558 0 -2.3298283717 1.6365843731 2.1116948591 0 -1.056588655 1.4972978461 3.288148788 0 -1.9230763262 2.4137830909 -1.538233128 0 -2.5776319547 2.3769794647 0.0979681068 0 -1.8834224363 3.8699243826 3.1560279486 0 -0.1817574335 3.7754874864 2.6973282062 0 -1.4199914473 3.9513823429 1.4528190854 0 0.1094625272 -2.4469022397 -0.8549455624 0 -0.5271592901 -2.6596184048 0.7901454309 0 1.7327380983 -2.2543925969 1.7375459606 0 2.3881538671 -1.9890078145 0.1232167538 0 -2.1088105009 -0.0679166657 -2.936710258 0 1.1563527396 -4.6305121156 1.1148338787 0 2.8774004648 -4.2787057548 1.0434525655 0 1.7508349652 3.5092956826 0.8173275714 0 2.613354257 0.2955509356 -1.7731419989 0 -3.2616357005 -2.4407622657 -2.1435367928 0 -3.8328815804 -2.0568831499 0.5128911452 0 4.4415547728 2.9090928333 0.9363961558 0 2.7321518281 -4.0683663702 -1.4860735295 0 1.253327419 -5.7401760011 -2.4482101026 0 0.385622395 -5.9348966761 -0.8270939764