Gaussian 16 GINC-ESTREMERA PAULAPLA Optimization pefurazoate CONF803 gas EM64L-G16RevC.01 18-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-3045823/Gau-1145.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3045823/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF803/opt-b3ly #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pefurazoate CONF803 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 1.3238 1.431 1.3461 1.3407 1.1998 1.2052 1.4558 1.4615 1.3651 1.4116 1.3815 1.3687 1.2938 1.3698 1.5324 1.5319 1.0939 1.5221 1.0921 1.0902 1.4829 1.0888 1.0934 1.0903 1.0894 1.0916 1.3567 1.5129 1.0927 1.0927 1.5294 1.0938 1.093 1.4258 1.078 1.495 1.0939 1.094 1.3579 1.0765 1.0785 1.3536 1.0772 1.0772 1.0782 1.3259 1.0869 1.0814 1.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.644 107.7541 116.8321 123.201 116.1286 129.5127 123.6137 106.5593 105.6279 112.6234 110.288 107.3883 115.432 106.087 104.2694 112.2032 111.2144 107.8973 110.5151 109.1063 105.6354 112.4517 107.8112 111.1437 110.3829 108.6406 106.2313 124.2172 112.2538 123.3909 124.4098 119.7061 115.8802 112.812 110.4988 111.3167 107.2264 107.426 107.3045 117.6102 109.799 132.5884 107.9331 109.6573 109.4367 110.9582 111.0766 107.7695 113.7362 109.7947 107.4783 110.136 109.2252 106.1579 106.2691 126.4075 127.3233 111.9515 109.6449 109.2388 109.8782 109.3074 106.6753 104.9715 122.4536 132.4948 111.8455 121.8028 126.3478 105.6163 127.7042 126.6766 110.5536 116.629 132.8153 110.9724 121.5274 127.4946 125.0945 115.974 118.9267 121.7267 121.7253 116.5476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 -4.1396 -179.9845 -173.3656 65.6488 -52.3667 178.6251 -0.8871 0.8868 -179.5682 -54.8598 75.6868 -171.288 102.188 -127.2654 -14.2403 -60.3432 177.7465 61.7043 140.9687 19.0584 -96.9838 -147.0087 33.7114 10.187 -169.093 -139.2291 40.0869 33.4381 -147.2458 174.5739 -2.5451 0.9405 -176.1786 -175.6788 5.0014 -1.575 179.1052 1.4939 -179.2238 -0.8634 178.3334 -55.3642 69.0013 -175.5844 176.7479 -58.8866 56.5278 61.8383 -173.7962 -58.3819 -143.4848 40.6302 -14.4416 169.6735 101.5053 -74.3797 65.1684 -174.8154 -55.687 -59.584 60.4321 179.5605 -175.3159 -55.2997 63.8286 -73.417 105.9596 47.0215 -133.6019 163.1274 -17.4961 0.5503 -179.5409 -178.8626 1.0462 62.9881 -60.9254 -175.9754 -176.8411 59.2453 -55.8047 -56.9827 179.1037 64.0538 179.2174 57.0002 -59.5692 -57.0542 -179.2713 64.1592 59.163 -63.0541 -179.6236 -0.0107 -179.4199 -179.9184 0.6725 -117.2314 61.9578 4.8524 -175.9584 121.5949 -59.2159 -0.0771 -179.2141 176.6255 -2.5116 -0.5373 -179.9828 178.8798 -0.5657 179.5115 -0.7331 0.3443 -179.9003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2330.3173384520 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= 2.51D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 7.51D-07 NBFU= 687 Berny optimization. local minimum Step number 19 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00293 0.00317 0.00420 0.00440 0.00517 0.00587 0.00894 0.01018 0.01102 0.01432 0.01708 0.01761 0.01878 0.02035 0.02087 0.02188 0.02286 0.02365 0.02455 0.02497 0.02534 0.02596 0.02651 0.02765 0.03034 0.03070 0.03077 0.03411 0.03613 0.03803 0.04133 0.04167 0.04504 0.04844 0.04913 0.05230 0.05370 0.05456 0.05492 0.05538 0.05619 0.05659 0.06277 0.06806 0.06962 0.07589 0.08364 0.08471 0.09358 0.10016 0.11341 0.12206 0.12283 0.12857 0.13517 0.13837 0.15132 0.15853 0.15912 0.15994 0.15997 0.16000 0.16000 0.16002 0.16007 0.16019 0.16038 0.16103 0.20223 0.21371 0.21768 0.21922 0.21989 0.22237 0.22425 0.22682 0.22963 0.23487 0.23623 0.24077 0.24429 0.24712 0.25101 0.25761 0.26705 0.26746 0.28663 0.29449 0.29709 0.30369 0.30828 0.31757 0.32875 0.33321 0.34342 0.34367 0.34387 0.34424 0.34449 0.34478 0.34534 0.34618 0.34699 0.34776 0.34846 0.34888 0.34943 0.34974 0.35153 0.35208 0.35614 0.35842 0.36178 0.36265 0.36308 0.36347 0.36369 0.36449 0.37483 0.38289 0.39722 0.42979 0.44246 0.46521 0.46967 0.48312 0.49465 0.51133 0.52737 0.55308 0.55691 0.58608 0.60517 0.61767 0.66062 0.66539 1.02140 1.04547 -1.58531584e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.53165 2.74668 2.58078 2.56769 2.27971 2.29479 2.77960 2.79329 2.59446 2.69573 2.63645 2.60981 2.46635 2.61687 2.90847 2.90834 2.06280 2.89210 2.06460 2.06275 2.80979 2.05711 2.06574 2.06528 2.06421 2.06801 2.57506 2.86664 2.06436 2.06432 2.90783 2.07002 2.06959 2.70925 2.03736 2.83699 2.06974 2.07095 2.57915 2.03541 2.03774 2.56976 2.03741 2.03496 2.03871 2.51542 2.05894 2.04879 2.05295 2.03183 1.87408 2.05178 2.15234 2.02344 2.26243 2.15631 1.85916 1.84274 1.96625 1.92645 1.86591 2.01083 1.86659 1.81446 1.95648 1.92379 1.87474 1.93558 1.92290 1.84618 1.96630 1.86280 1.93186 1.92632 1.90437 1.86957 2.16543 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0.00008 0.00009 -0.00004 -0.00007 -0.00008 -0.00018 -0.00022 -0.00023 -0.00015 -0.00014 -0.00001 -0.00001 0.00018 0.00017 0.00011 0.00010 -0.00013 -0.00013 -0.00007 -0.00007 0.00012 0.00007 0.00006 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00009 0.00010 0.00007 0.00013 0.00013 0.00011 0.00009 0.00010 0.00008 0.00031 0.00029 0.00028 0.00026 0.00032 0.00029 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00013 0.00023 0.00016 0.00026 0.00017 0.00027 0.00006 -0.00005 -0.00004 -0.00015 0.00010 0.00011 0.00011 0.00015 0.00016 0.00015 0.00016 0.00017 0.00016 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00005 0.00005 0.00006 -0.00001 -0.00003 0.00010 0.00008 0.00009 0.00008 0.00009 0.00008 0.00009 0.00008 0.00006 0.00004 0.00006 0.00004 -0.00004 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 2.53166 2.74668 2.58078 2.56771 2.27970 2.29479 2.77962 2.79329 2.59445 2.69575 2.63645 2.60981 2.46635 2.61687 2.90845 2.90833 2.06279 2.89210 2.06460 2.06276 2.80979 2.05711 2.06575 2.06528 2.06421 2.06801 2.57506 2.86663 2.06436 2.06433 2.90784 2.07002 2.06959 2.70925 2.03736 2.83699 2.06975 2.07095 2.57916 2.03541 2.03774 2.56976 2.03741 2.03496 2.03871 2.51542 2.05894 2.04880 2.05295 2.03179 1.87407 2.05175 2.15240 2.02347 2.26243 2.15630 1.85915 1.84274 1.96624 1.92643 1.86591 2.01082 1.86661 1.81448 1.95649 1.92379 1.87473 1.93559 1.92292 1.84617 1.96629 1.86282 1.93185 1.92634 1.90435 1.86958 2.16542 1.95921 2.15688 2.17153 2.08952 2.02206 1.95510 1.93138 1.93751 1.88087 1.87556 1.88042 2.03901 1.91444 2.32960 1.87526 1.89398 1.88630 1.95758 1.95716 1.89137 1.97302 1.90683 1.88407 1.92002 1.91292 1.86347 1.85959 2.20150 2.22203 1.96469 1.91108 1.88848 1.92090 1.91130 1.86443 1.83382 2.12062 2.32781 1.95121 2.11386 2.21811 1.84913 2.22654 2.20748 1.92746 2.02516 2.33056 1.93745 2.11740 2.22821 2.18609 2.01947 2.07758 2.12475 2.12057 2.03786 -0.05874 -3.13997 -3.01275 1.15018 -0.89736 3.11442 -0.01216 0.01183 -3.13346 -0.94372 1.33130 -2.98921 1.83108 -2.17709 -0.21442 -1.03609 3.13015 1.10145 2.44523 0.32828 -1.70041 -2.59802 0.55665 0.18220 -2.94631 -2.43239 0.69678 0.58338 -2.57065 3.04888 -0.05216 0.01660 -3.08444 -3.06803 0.07779 -0.02743 3.11839 0.02581 -3.12031 -0.01471 3.11146 -0.98998 1.17511 -3.10466 3.06184 -1.05625 0.94716 1.05509 -3.06300 -1.05959 -2.47215 0.72946 -0.22100 2.98061 1.81553 -1.26604 1.08205 -3.10183 -1.01473 -1.07645 1.02286 3.10995 -3.11446 -1.01515 1.07195 -1.28833 1.83378 0.79204 -2.36903 2.84193 -0.31914 0.00789 3.13810 -3.11525 0.01496 1.10362 -1.04054 -3.06069 -3.09962 1.03941 -0.98075 -0.96666 -3.11082 1.15221 -3.11571 1.02484 -1.00114 -0.97890 -3.12153 1.13568 1.06497 -1.07766 -3.10364 -0.00063 -3.13434 -3.13067 0.01881 -2.07855 1.05205 0.05857 -3.09403 2.10315 -1.04944 -0.00168 -3.12662 3.09233 -0.03261 -0.00691 3.13926 3.12690 -0.01011 3.13664 -0.00842 0.00638 -3.13867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001158 0.000246 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.906271e-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 1.3397 1.4535 1.3657 1.3588 1.2064 1.2143 1.4709 1.4781 1.3729 1.4265 1.3951 1.3811 1.3051 1.3848 1.5391 1.539 1.0916 1.5304 1.0925 1.0916 1.4869 1.0886 1.0931 1.0929 1.0923 1.0943 1.3627 1.517 1.0924 1.0924 1.5388 1.0954 1.0952 1.4337 1.0781 1.5013 1.0953 1.0959 1.3648 1.0771 1.0783 1.3599 1.0782 1.0769 1.0788 1.3311 1.0895 1.0842 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 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 48 116.4153 107.3767 117.5586 123.3198 115.9346 129.6276 123.5473 106.5219 105.5811 112.6576 110.3776 106.9088 115.2119 106.9479 103.961 112.098 110.2251 107.4144 110.9008 110.1741 105.7786 112.6605 106.7308 110.6876 110.3698 109.1126 107.1185 124.0697 112.2528 123.5812 124.4199 119.7215 115.8544 112.0196 110.6595 111.011 107.7661 107.4618 107.7401 116.8258 109.689 133.4776 107.4448 108.5159 108.0788 112.1582 112.1389 108.3675 113.0465 109.2532 107.9479 110.009 109.6024 106.7692 106.5467 126.137 127.3127 112.5681 109.4972 108.2021 110.0592 109.5093 106.8237 105.0702 121.5027 133.3737 111.7958 121.1151 127.0886 105.9477 127.5713 126.4793 110.4351 116.0342 133.5303 111.0078 121.3182 127.6671 125.2534 115.7073 119.0364 121.7391 121.4998 116.7608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 -3.3709 -179.9108 -172.5878 65.9341 -51.3818 178.4433 -0.6919 0.6734 -179.5371 -54.0687 76.2819 -171.2657 104.9065 -124.7428 -12.2905 -59.3616 179.3484 63.1131 140.1117 18.8217 -97.4136 -148.847 31.9022 10.4403 -168.8105 -139.3758 39.9125 33.4187 -147.293 174.6953 -2.981 0.9551 -176.7211 -175.7919 4.4526 -1.5752 178.6693 1.4804 -178.7821 -0.8417 178.2732 -56.7271 67.3234 -177.8883 175.4232 -60.5264 54.262 60.4467 -175.5028 -60.7145 -141.6617 41.7787 -12.6785 170.762 104.0042 -72.5553 61.9982 -177.7199 -58.1386 -61.6745 58.6074 178.1887 -178.4442 -58.1624 61.4189 -73.8232 105.0547 45.3717 -135.7504 162.8211 -18.301 0.4483 179.8025 -178.4881 0.866 63.2268 -59.6251 -175.3709 -177.6037 59.5444 -56.2014 -55.3949 -178.2468 66.0074 -178.5209 58.7152 -57.3652 -56.0898 -178.8538 65.0658 61.0154 -61.7485 -177.8289 -0.0355 -179.5823 -179.3797 1.0735 -119.0974 60.273 3.3506 -177.279 120.4964 -60.1332 -0.0997 -179.1445 177.1743 -1.8705 -0.3939 179.867 179.1594 -0.5798 179.7168 -0.4813 0.3656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0589005846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.121953 0.000000 2.231267 2.972203 0.000000 5.796300 4.417962 4.832858 0.000000 3.535043 3.070749 2.840021 2.274958 0.000000 4.997516 4.887218 3.874142 2.265181 2.353359 0.000000 6.595110 6.980050 5.520730 4.059545 4.522549 2.205742 0.000000 2.373868 3.744921 2.410287 3.548078 1.455803 2.870997 4.707963 0.000000 2.715772 4.659914 3.710880 4.248479 2.486715 3.978507 5.653659 1.532359 0.000000 3.981190 2.421036 3.512438 2.716092 1.461492 3.673862 5.870203 2.485169 2.982397 0.000000 1.323825 3.312336 1.199849 4.672960 2.452067 3.824736 5.547171 1.531899 2.590558 3.137454 0.000000 4.739478 3.978658 3.768159 1.205174 1.365119 1.411574 3.544694 2.481807 3.433249 2.399323 3.582508 0.000000 4.216526 5.608702 4.936219 3.896496 2.958900 3.926324 5.373959 2.535330 1.522145 3.463525 3.929456 3.376302 0.000000 3.548157 1.346140 3.081856 4.048426 2.447521 4.670266 6.850003 3.002146 3.571184 1.482910 2.901097 3.591893 4.493988 0.000000 1.431011 4.542556 2.677932 6.990577 4.732980 6.126257 7.635179 3.715629 4.130502 5.049873 2.357589 5.932879 5.639662 4.269360 0.000000 2.381174 5.701084 4.152118 8.124285 5.851600 7.359565 8.833965 4.728991 4.690929 6.027163 3.620239 7.103840 6.161564 5.239461 1.512930 0.000000 3.340598 2.211312 3.567323 5.292749 3.510086 5.795802 7.932905 3.607409 3.800550 2.600494 3.212747 4.780921 4.917909 1.356688 3.815589 4.473200 0.000000 2.946700 5.618402 4.818752 8.163016 5.952859 7.804449 9.494057 4.990065 4.628235 5.791454 4.134196 7.286327 6.023405 4.949289 2.547734 1.529432 3.901605 0.000000 4.731904 4.994998 3.324375 3.501583 2.995494 1.381540 2.247553 3.118220 4.457481 4.369866 3.559688 2.526410 4.762734 5.010718 5.639469 6.967945 6.041226 7.659814 0.000000 6.161167 6.211345 5.175748 2.838517 3.578893 1.368706 1.293843 4.005956 4.859585 4.825770 5.073458 2.450511 4.442303 5.955445 7.326461 8.498633 7.079809 8.966681 2.204509 0.000000 3.851898 2.214495 3.741965 6.243259 4.484842 6.592459 8.674356 4.576434 5.012991 3.697192 3.769397 5.699348 6.235272 2.226533 3.820732 4.518496 1.425834 4.079525 6.608435 7.937197 0.000000 4.261221 1.340684 3.377330 5.747909 4.220877 6.065694 8.100710 4.588042 5.384032 3.560347 3.781504 5.245280 6.521346 2.170294 4.273126 5.296059 2.214585 5.160882 5.998986 7.417716 1.353617 0.000000 5.812032 6.337844 4.537484 4.354380 4.239828 2.172953 1.369765 4.261299 5.441312 5.638491 4.751022 3.559521 5.539166 6.358940 6.683197 7.958428 7.379370 8.757148 1.357870 2.122532 7.950873 7.330035 0.000000 4.309135 7.055114 6.279836 9.498350 7.325239 9.153653 10.770449 6.308632 5.730043 7.131345 5.556992 8.644283 6.999906 6.337310 3.867352 2.506708 5.210728 1.494978 9.029426 10.256638 5.371586 6.537145 10.069468 0.000000 5.444503 7.700515 7.254138 10.492409 8.347394 10.283092 11.976695 7.442868 6.892889 7.994777 6.633086 9.693873 8.147282 7.064325 4.856913 3.549801 5.819612 2.504468 10.164121 11.430516 5.775442 7.007782 11.250706 1.325937 0.000000 2.906271 4.593906 2.759763 3.696411 2.065857 2.373791 3.845215 1.093886 2.115105 3.383361 2.090304 2.546556 2.739340 4.013311 4.176297 5.209870 4.676680 5.695351 2.452416 3.332578 5.560943 5.463635 3.394059 6.957880 8.159311 0.000000 2.772551 4.344951 3.958696 4.639726 2.837207 4.760863 6.603981 2.179913 1.092124 2.780516 2.859930 3.967762 2.162136 3.109111 4.050908 4.450259 3.048888 4.058167 5.263598 5.733650 4.349337 4.927627 6.356207 5.138078 6.197607 3.040524 0.000000 2.498910 5.404724 3.967705 5.214716 3.399147 4.593815 6.001691 2.136217 1.090196 3.999788 2.789968 4.307738 2.142846 4.384652 3.829688 4.172116 4.407320 4.261209 4.849403 5.393215 5.496579 5.967985 5.704410 5.227420 6.476353 2.397660 1.738691 0.000000 5.011903 2.642870 4.231109 2.285996 2.072392 3.796171 5.945061 3.385804 3.953758 1.088761 4.062918 2.431957 4.165483 2.123460 6.023875 7.059530 3.342900 6.815146 4.623278 4.834970 4.266295 3.894331 5.832685 8.155264 8.962981 4.131932 3.800860 5.002727 0.000000 4.217733 3.300703 4.279864 3.154300 2.117597 4.267116 6.384512 2.790471 2.683511 1.093374 3.644228 2.980460 2.943605 2.104988 5.376737 6.124442 2.768094 5.680798 5.099759 5.270570 4.089989 4.265681 6.295457 6.889269 7.747118 3.712785 2.270311 3.733104 1.745381 0.000000 4.795727 5.318435 5.181232 3.164044 2.721321 3.789020 5.400886 2.862800 2.189224 2.966634 4.309217 2.947760 1.090343 4.215678 6.202621 6.830121 4.812263 6.586753 4.847146 4.292467 6.163256 6.348838 5.681874 7.627130 8.694334 3.205547 2.536389 3.071327 3.449896 2.366969 0.000000 4.774713 6.433978 5.825326 4.854984 3.986815 4.989002 6.299890 3.478689 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6.932136 1.077090 3.248096 5.838741 5.201826 2.245439 8.349370 9.440381 2.456452 5.040705 4.729806 4.509593 5.004975 5.122702 6.093083 4.798193 4.528949 4.850919 6.380066 6.853301 6.049249 7.038674 6.522474 0.000000 6.854063 6.691803 5.967258 2.722869 3.973610 2.146913 2.136253 4.550381 5.201297 5.045390 5.775943 2.740744 4.508823 6.336260 8.096534 9.230325 7.484509 9.555932 3.250026 1.078326 8.446888 7.974185 3.198462 10.803135 11.963464 3.988820 6.001560 5.840022 4.914630 5.330833 4.120171 5.393263 3.892831 8.126708 8.313714 9.170987 10.143641 7.769156 9.812776 8.751458 4.222987 0.000000 4.336313 3.272152 4.577157 7.333905 5.521032 7.628542 9.692376 5.468954 5.756417 4.744260 4.555149 6.766831 7.052903 3.288629 4.017447 4.354170 2.258942 3.681523 7.571406 8.990562 1.078151 2.180585 8.903520 4.782981 4.969627 6.440606 5.003713 6.075455 5.335609 5.049688 7.064058 7.491705 7.847691 4.901178 3.135595 5.365615 4.631071 2.744644 2.707570 3.791055 6.722395 9.474138 0.000000 5.030999 2.071292 3.916796 6.384155 5.032695 6.621881 8.561948 5.445237 6.362786 4.478572 4.535042 5.911067 7.522161 3.189271 4.825324 5.847833 3.299920 5.769650 6.418188 7.968050 2.241864 1.076853 7.700987 7.116293 7.504639 6.220696 5.946620 6.885537 4.659289 5.281075 7.330775 8.272548 8.099351 5.292722 3.813704 6.799656 6.098174 4.331143 4.989173 5.774538 5.524065 8.540395 2.743890 0.000000 6.280890 7.058133 4.917833 5.445131 5.195272 3.246798 2.152818 5.052317 6.268474 6.606340 5.276730 4.621834 6.490158 7.191198 6.956799 8.261507 8.145696 9.204871 2.196855 3.165179 8.592232 7.945067 1.078838 10.506620 11.693468 4.148766 7.175925 6.401844 6.813893 7.294235 6.665919 7.470773 5.806026 6.427808 7.253029 8.170490 8.851589 8.648868 9.483998 8.802329 2.764815 4.184380 9.447656 8.178740 0.000000 4.526082 7.639513 6.661261 9.758723 7.577841 9.305732 10.830909 6.456551 5.726699 7.499524 5.835691 8.867147 6.903409 6.835615 4.268165 2.859315 5.783741 2.204533 9.169095 10.357163 6.082148 7.220586 10.145628 1.089544 2.089683 7.027298 5.244783 5.067803 8.556036 7.218458 7.645379 6.712861 7.504823 4.970172 4.817354 2.644927 3.203380 5.109665 3.091977 2.548686 8.575691 10.825057 5.747484 7.971211 10.537684 0.000000 6.400220 8.672085 8.289153 11.446506 9.299008 11.249330 12.941651 8.382911 7.726586 8.925892 7.632179 10.652284 8.913864 8.004225 5.862790 4.472236 6.734461 3.503628 11.125571 12.398089 6.692480 7.949598 12.205045 2.113198 1.084175 9.097830 7.033871 7.247972 9.894602 8.645379 9.504220 8.699106 9.646310 6.618809 6.047777 4.674299 4.369333 6.087668 3.727933 4.124058 10.426730 12.850313 6.008555 8.574539 12.605973 2.430459 0.000000 5.663174 7.238768 7.226855 10.487739 8.362976 10.413594 12.244735 7.635839 7.229289 7.858971 6.741067 9.735553 8.534999 6.742474 5.004851 3.896074 5.432427 2.781454 10.271038 11.660845 5.128888 6.367002 11.446808 2.112622 1.086374 8.456126 6.455472 6.950137 8.751186 7.721779 8.978276 8.507604 9.323342 5.852774 4.879693 4.513647 3.759210 4.972347 2.456637 3.529478 9.484051 12.145515 4.321224 6.912352 11.871236 3.069728 1.848327 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3829465 0.1316234 0.1213835 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= 704 704 704 704 704 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 2313.7801742936 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 -0.0576973148 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2316.0850016338 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 -0.0600829885 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2293.0130724005 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 -0.0561247552 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2307.5031258066 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 -0.0572524906 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2316.3333931244 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 -0.0584184344 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2316.3396290620 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 -0.0584471342 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2321.3028453230 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 -0.0592446370 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2317.8538865639 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 -0.0586759777 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2318.2128451099 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 -0.0587262140 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2318.3100341474 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 -0.0587822521 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2318.4024072223 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 -0.0587790983 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2318.3597890519 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 -0.0587662630 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2318.2802167014 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 -0.0587484671 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2318.2627673869 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 -0.0587434906 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2317.9586710264 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 -0.0587033654 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2317.8304827115 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 -0.0586823150 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2317.8234116859 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 -0.0586808742 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2317.7825334868 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 -0.0586752191 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= 2.68D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 7.72D-07 NBFU= 687 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= 700 698 700 700 700 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.55306856621 -1164.74630155864 -0.193232992429 -1165.14061382698 -0.394312268338 -1165.22668403237 -0.086070205388 -1165.25505652022 -0.028372487850 -1165.25610205115 -0.001045530929 -1165.25626054419 -0.000158493046 -1165.25627414983 -0.000013605635 -1165.25627508769 -0.000000937866 -1165.25627528185 -0.000000194160 -1165.25627530216 -0.000000020303 -1165.25627530429 -0.000000002132 -1165.25627530471 -0.000000000425 -1165.25627530469 0.000000000019 -1165.25627530479 -0.000000000100 -1165.25627530 15 1.161157109339e+03 -7.377120804324e+03 2.720448981813e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -2.83047649e+00 -3.65421646e-01 3.13843154e-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 0.001718494 -0.001804668 0.013177399 0.002718042 0.011523119 -0.012718306 -0.001724509 -0.001181058 -0.012902452 -0.009548915 0.013770632 0.000894279 -0.000449147 0.000222867 -0.001323023 -0.002603226 -0.001736310 0.001371636 0.012933367 0.007598744 -0.003170058 0.006546005 -0.001989823 0.001725888 0.000118035 -0.002508528 0.004198064 -0.008170414 0.001839835 0.002505759 0.002596853 0.007371843 0.000742474 0.001322505 -0.004954640 0.000938290 0.000424475 0.003438762 0.002356079 0.002364882 0.006351762 0.011293925 -0.000267251 -0.010493769 -0.005008968 0.002438575 -0.001741220 -0.000703195 -0.000778209 -0.003324373 0.008078950 -0.002439183 0.001259949 0.000744355 -0.001195122 -0.010724995 -0.005327844 -0.003423863 0.012713701 0.009158857 -0.002206067 -0.006814662 0.003567428 -0.006249973 -0.011199800 -0.009775087 0.007182357 -0.007103441 -0.008106143 0.001559704 0.001327640 0.001180039 -0.002748421 -0.003366319 0.001534009 -0.001325281 -0.000754996 -0.000943145 -0.000553814 -0.000626512 -0.001060054 0.000376101 -0.001890221 -0.000986220 0.001041675 0.000167239 -0.001226991 0.000412767 -0.000003986 0.000320259 -0.001282808 0.000825777 -0.001376302 0.000052816 -0.000314644 0.002238047 0.001671711 0.000638785 -0.001030621 0.000582439 0.001949863 -0.000637024 -0.000521463 0.002481063 -0.000217949 0.001092227 0.001152795 0.000548169 -0.000269568 -0.001623770 -0.000695700 0.000466113 0.000161392 0.000113856 -0.000961968 -0.000035749 -0.000826339 0.000831709 0.001759519 -0.000440373 -0.001213408 -0.000455357 0.001307590 -0.001417547 -0.000533178 0.000263127 -0.000150390 -0.000717152 -0.000040662 0.000346408 0.000615880 -0.000201320 0.000434692 -0.000257163 -0.000551727 0.001649556 0.000296696 0.000790491 0.000240471 -0.001376415 0.001525060 -0.001621429 0.000064888 -0.001304526 0.013770632 0.004434735 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.25974983886 -1165.25975114808 -0.000001309219 -1165.25975115142 -0.000000003344 -1165.25975116230 -0.000000010879 -1165.25975116376 -0.000000001456 -1165.25975116388 -0.000000000127 -1165.25975116401 -0.000000000123 -1165.25975116403 -0.000000000023 -1165.25975116 8 1.160502941420e+03 -7.351639203383e+03 2.708152652531e+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) PT85336S Tue Jan 18 14:34:23 2022 -2.90485864e+00 -4.09467202e-01 3.51094230e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2597512 3.752E-9 2.938E-6 0.6226867,-5.4154855,4.7927988,-4.886557,4.9433923,9.3972349 C01 [X(C18H23N3O4)] -0.6356176 -2.4599219 1.5079486 -0.000007592 0.000005518 0.000001126 -0.000004384 0.000004513 0.000002969 -0.000000778 0.000001334 -0.000004807 -0.000001607 0.000000856 -0.000001933 -0.000003478 0.000010435 -0.000001257 -0.000003322 0.000005784 -0.000000494 0.000000826 0.000001348 -0.000001390 0.000004422 -0.000003516 0.000007974 -0.000001770 0.000005093 -0.000004911 0.000000676 0.000001391 0.000000425 0.000005349 -0.000003624 0.000008813 -0.000000524 -0.000007572 -0.000001297 0.000001007 -0.000001165 0.000001081 0.000007710 -0.000007659 -0.000006379 0.000006640 -0.000005412 -0.000001618 0.000001949 -0.000001187 -0.000004706 -0.000009010 0.000004238 0.000000305 -0.000001857 -0.000001015 0.000001810 0.000003922 0.000001436 -0.000001270 0.000001241 -0.000003522 0.000002592 0.000002723 -0.000000481 -0.000000682 0.000003175 -0.000003434 0.000002637 -0.000003771 0.000000303 -0.000001307 -0.000001117 -0.000000377 0.000000137 0.000001947 -0.000000258 -0.000001056 -0.000003304 -0.000001567 -0.000000335 0.000000733 -0.000001300 -0.000000098 0.000000924 -0.000002219 -0.000000434 -0.000001201 0.000000565 0.000001522 0.000001446 -0.000002878 0.000000613 -0.000000432 -0.000000197 -0.000000583 -0.000000514 0.000000394 -0.000000155 -0.000000436 -0.000000188 0.000000249 -0.000002557 0.000003105 -0.000002730 -0.000002344 -0.000000173 0.000002177 -0.000000369 0.000000449 0.000000585 0.000001291 0.000000001 0.000001285 0.000002337 -0.000001641 -0.000000332 -0.000000065 0.000001579 -0.000000526 0.000001162 0.000000050 -0.000000540 0.000000255 -0.000000249 0.000000551 -0.000000484 -0.000000531 0.000000053 -0.000000118 -0.000000104 0.000002077 0.000000740 0.000000594 0.000000265 -0.000000951 0.000000754 -0.000000793 0.000000072 0.000000922 0.000000185 0.000000828 -0.000000354 -0.000000123 0.000000609 -0.000000039 0.000000324 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 CONF803 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 CONF803 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/CONF803/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 1.3397 1.4535 1.3657 1.3588 1.2064 1.2143 1.4709 1.4781 1.3729 1.4265 1.3951 1.3811 1.3051 1.3848 1.5391 1.539 1.0916 1.5304 1.0925 1.0916 1.4869 1.0886 1.0931 1.0929 1.0923 1.0943 1.3627 1.517 1.0924 1.0924 1.5388 1.0954 1.0952 1.4337 1.0781 1.5013 1.0953 1.0959 1.3648 1.0771 1.0783 1.3599 1.0782 1.0769 1.0788 1.3311 1.0895 1.0842 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 48 116.4153 107.3767 117.5586 123.3198 115.9346 129.6276 123.5473 106.5219 105.5811 112.6576 110.3776 106.9088 115.2119 106.9479 103.961 112.098 110.2251 107.4144 110.9008 110.1741 105.7786 112.6605 106.7308 110.6876 110.3698 109.1126 107.1185 124.0697 112.2528 123.5812 124.4199 119.7215 115.8544 112.0196 110.6595 111.011 107.7661 107.4618 107.7401 116.8258 109.689 133.4776 107.4448 108.5159 108.0788 112.1582 112.1389 108.3675 113.0465 109.2532 107.9479 110.009 109.6024 106.7692 106.5467 126.137 127.3127 112.5681 109.4972 108.2021 110.0592 109.5093 106.8237 105.0702 121.5027 133.3737 111.7958 121.1151 127.0886 105.9477 127.5713 126.4793 110.4351 116.0342 133.5303 111.0078 121.3182 127.6671 125.2534 115.7073 119.0364 121.7391 121.4998 116.7608 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 -3.3709 -179.9108 -172.5878 65.9341 -51.3818 178.4433 -0.6919 0.6734 -179.5371 -54.0687 76.2819 -171.2657 104.9065 -124.7428 -12.2905 -59.3616 179.3484 63.1131 140.1117 18.8217 -97.4136 -148.847 31.9022 10.4403 -168.8105 -139.3758 39.9125 33.4187 -147.293 174.6953 -2.981 0.9551 -176.7211 -175.7919 4.4526 -1.5752 178.6693 1.4804 -178.7821 -0.8417 178.2732 -56.7271 67.3234 -177.8883 175.4232 -60.5264 54.262 60.4467 -175.5028 -60.7145 -141.6617 41.7787 -12.6785 170.762 104.0042 -72.5553 61.9982 -177.7199 -58.1386 -61.6745 58.6074 178.1887 -178.4442 -58.1624 61.4189 -73.8232 105.0547 45.3717 -135.7504 162.8211 -18.301 0.4483 179.8025 -178.4881 0.866 63.2268 -59.6251 -175.3709 -177.6037 59.5444 -56.2014 -55.3949 -178.2468 66.0074 -178.5209 58.7152 -57.3652 -56.0898 -178.8538 65.0658 61.0154 -61.7485 -177.8289 -0.0355 -179.5823 -179.3797 1.0735 -119.0974 60.273 3.3506 -177.279 120.4964 -60.1332 -0.0997 -179.1445 177.1743 -1.8705 -0.3939 179.867 179.1594 -0.5798 179.7168 -0.4813 0.3656 -179.8325 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00220 0.00245 0.00256 0.00271 0.00310 0.00367 0.00486 0.00585 0.00658 0.00853 0.01014 0.01209 0.01270 0.01444 0.01521 0.01900 0.01907 0.02057 0.02219 0.02358 0.02601 0.02796 0.03101 0.03511 0.03658 0.03848 0.03922 0.03927 0.04014 0.04185 0.04392 0.04561 0.04588 0.04612 0.04631 0.04670 0.05086 0.05260 0.05344 0.05528 0.05750 0.05914 0.06251 0.06384 0.06853 0.07051 0.07171 0.07250 0.07852 0.08760 0.09174 0.09460 0.10020 0.10176 0.10392 0.10533 0.10617 0.10747 0.11039 0.11463 0.11498 0.12228 0.12575 0.12953 0.13261 0.13684 0.14472 0.16076 0.16219 0.16473 0.16589 0.17810 0.18887 0.19812 0.20691 0.21191 0.21458 0.21725 0.22335 0.22537 0.23123 0.23404 0.24158 0.24235 0.24462 0.25011 0.26105 0.27498 0.27683 0.29428 0.30333 0.30498 0.31540 0.31808 0.32232 0.32479 0.32705 0.32726 0.32868 0.33022 0.33172 0.33196 0.33302 0.33466 0.33561 0.33694 0.33747 0.34139 0.34356 0.34490 0.34965 0.35193 0.35347 0.35462 0.35710 0.35788 0.36700 0.36835 0.37107 0.37256 0.37422 0.37520 0.38064 0.38384 0.39198 0.42668 0.43277 0.44724 0.45614 0.46108 0.46570 0.54157 0.58048 0.58981 0.62358 0.67910 0.82546 0.85930 Angle between quadratic step and forces= 77.13 degrees. 1 2 0.00029484 0.00000007 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.53165 2.74668 2.58078 2.56769 2.27971 2.29479 2.77960 2.79329 2.59446 2.69573 2.63645 2.60981 2.46635 2.61687 2.90847 2.90834 2.06280 2.89210 2.06460 2.06275 2.80979 2.05711 2.06574 2.06528 2.06421 2.06801 2.57506 2.86664 2.06436 2.06432 2.90783 2.07002 2.06959 2.70925 2.03736 2.83699 2.06974 2.07095 2.57915 2.03541 2.03774 2.56976 2.03741 2.03496 2.03871 2.51542 2.05894 2.04879 2.05295 2.03183 1.87408 2.05178 2.15234 2.02344 2.26243 2.15631 1.85916 1.84274 1.96625 1.92645 1.86591 2.01083 1.86659 1.81446 1.95648 1.92379 1.87474 1.93558 1.92290 1.84618 1.96630 1.86280 1.93186 1.92632 1.90437 1.86957 2.16543 1.95918 2.15690 2.17154 2.08953 2.02204 1.95511 1.93137 1.93751 1.88087 1.87556 1.88042 2.03900 1.91443 2.32962 1.87527 1.89396 1.88633 1.95753 1.95719 1.89137 1.97303 1.90683 1.88405 1.92002 1.91292 1.86347 1.85959 2.20151 2.22203 1.96468 1.91109 1.88848 1.92090 1.91130 1.86443 1.83382 2.12062 2.32781 1.95121 2.11386 2.21811 1.84914 2.22654 2.20748 1.92746 2.02518 2.33054 1.93745 2.11740 2.22821 2.18608 2.01947 2.07758 2.12475 2.12057 2.03786 -0.05883 -3.14004 -3.01223 1.15077 -0.89678 3.11442 -0.01208 0.01175 -3.13351 -0.94368 1.33137 -2.98915 1.83096 -2.17717 -0.21451 -1.03606 3.13022 1.10153 2.44541 0.32850 -1.70019 -2.59787 0.55680 0.18222 -2.94630 -2.43257 0.69661 0.58327 -2.57075 3.04901 -0.05203 0.01667 -3.08437 -3.06815 0.07771 -0.02749 3.11837 0.02584 -3.12034 -0.01469 3.11145 -0.99008 1.17501 -3.10474 3.06171 -1.05638 0.94705 1.05499 -3.06310 -1.05967 -2.47246 0.72918 -0.22128 2.98036 1.81522 -1.26633 1.08207 -3.10180 -1.01471 -1.07642 1.02289 3.10998 -3.11444 -1.01512 1.07196 -1.28846 1.83355 0.79189 -2.36929 2.84176 -0.31941 0.00782 3.13815 -3.11521 0.01511 1.10352 -1.04065 -3.06080 -3.09977 1.03925 -0.98090 -0.96682 -3.11099 1.15205 -3.11578 1.02477 -1.00121 -0.97895 -3.12159 1.13561 1.06492 -1.07771 -3.10370 -0.00062 -3.13430 -3.13077 0.01874 -2.07864 1.05196 0.05848 -3.09410 2.10306 -1.04952 -0.00174 -3.12666 3.09228 -0.03265 -0.00687 3.13927 3.12692 -0.01012 3.13665 -0.00840 0.00638 -3.13867 -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 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 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-0.00003 0.00007 0.00005 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00004 0.00001 0.00002 -0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00004 -0.00005 0.00001 -0.00000 0.00005 -0.00004 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00004 0.00001 -0.00004 -0.00001 0.00000 -0.00003 0.00007 -0.00003 -0.00000 -0.00004 0.00001 0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00012 0.00005 -0.00048 -0.00056 -0.00055 0.00002 -0.00007 0.00005 0.00005 -0.00005 -0.00009 -0.00009 0.00024 0.00020 0.00020 -0.00015 -0.00021 -0.00023 -0.00043 -0.00049 -0.00051 -0.00031 -0.00035 -0.00003 -0.00007 0.00031 0.00035 0.00014 0.00018 -0.00017 -0.00021 -0.00003 -0.00006 0.00016 0.00013 0.00002 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00003 0.00006 0.00002 0.00008 0.00011 0.00007 0.00005 0.00008 0.00003 0.00049 0.00042 0.00045 0.00039 0.00050 0.00044 -0.00010 -0.00010 -0.00009 -0.00012 -0.00012 -0.00011 -0.00010 -0.00010 -0.00009 0.00023 0.00035 0.00028 0.00040 0.00030 0.00042 0.00006 -0.00008 -0.00005 -0.00019 0.00009 0.00011 0.00009 0.00013 0.00015 0.00012 0.00016 0.00018 0.00015 -0.00006 -0.00007 -0.00005 -0.00007 -0.00008 -0.00007 -0.00007 -0.00008 -0.00007 -0.00003 -0.00002 0.00011 0.00012 0.00029 0.00026 0.00028 0.00026 0.00029 0.00027 0.00002 0.00001 0.00006 0.00005 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 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-0.00031 -0.00035 -0.00003 -0.00007 0.00031 0.00035 0.00014 0.00018 -0.00017 -0.00021 -0.00003 -0.00006 0.00016 0.00013 0.00002 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00003 0.00006 0.00002 0.00008 0.00011 0.00007 0.00005 0.00008 0.00003 0.00049 0.00042 0.00045 0.00039 0.00050 0.00044 -0.00010 -0.00010 -0.00009 -0.00012 -0.00012 -0.00011 -0.00010 -0.00010 -0.00009 0.00023 0.00035 0.00028 0.00040 0.00030 0.00042 0.00006 -0.00008 -0.00005 -0.00019 0.00009 0.00011 0.00009 0.00013 0.00015 0.00012 0.00016 0.00018 0.00015 -0.00006 -0.00007 -0.00005 -0.00007 -0.00008 -0.00007 -0.00007 -0.00008 -0.00007 -0.00003 -0.00002 0.00011 0.00012 0.00029 0.00026 0.00028 0.00026 0.00029 0.00027 0.00002 0.00001 0.00006 0.00005 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 -0.00001 -0.00001 2.53163 2.74670 2.58077 2.56770 2.27972 2.29479 2.77963 2.79327 2.59444 2.69575 2.63645 2.60981 2.46635 2.61687 2.90844 2.90834 2.06279 2.89209 2.06461 2.06276 2.80979 2.05711 2.06574 2.06528 2.06421 2.06801 2.57505 2.86663 2.06435 2.06433 2.90785 2.07002 2.06958 2.70924 2.03736 2.83698 2.06975 2.07095 2.57915 2.03540 2.03774 2.56976 2.03741 2.03496 2.03871 2.51541 2.05894 2.04879 2.05295 2.03180 1.87407 2.05176 2.15241 2.02349 2.26242 2.15630 1.85915 1.84273 1.96625 1.92643 1.86590 2.01081 1.86664 1.81447 1.95650 1.92379 1.87472 1.93560 1.92291 1.84616 1.96630 1.86282 1.93184 1.92636 1.90433 1.86958 2.16542 1.95923 2.15686 2.17153 2.08951 2.02207 1.95510 1.93138 1.93751 1.88087 1.87556 1.88043 2.03903 1.91444 2.32958 1.87526 1.89396 1.88630 1.95760 1.95716 1.89137 1.97299 1.90684 1.88407 1.92002 1.91292 1.86348 1.85959 2.20150 2.22203 1.96469 1.91108 1.88847 1.92091 1.91131 1.86442 1.83382 2.12062 2.32781 1.95121 2.11386 2.21811 1.84913 2.22652 2.20750 1.92746 2.02517 2.33055 1.93745 2.11740 2.22821 2.18608 2.01947 2.07758 2.12475 2.12057 2.03786 -0.05872 -3.13998 -3.01271 1.15020 -0.89733 3.11445 -0.01215 0.01180 -3.13347 -0.94372 1.33128 -2.98924 1.83121 -2.17697 -0.21431 -1.03621 3.13000 1.10130 2.44498 0.32801 -1.70069 -2.59818 0.55645 0.18218 -2.94637 -2.43225 0.69696 0.58341 -2.57056 3.04883 -0.05223 0.01664 -3.08442 -3.06799 0.07785 -0.02747 3.11837 0.02583 -3.12032 -0.01470 3.11145 -0.99004 1.17508 -3.10472 3.06179 -1.05627 0.94712 1.05504 -3.06302 -1.05963 -2.47198 0.72960 -0.22083 2.98075 1.81572 -1.26589 1.08198 -3.10190 -1.01480 -1.07654 1.02277 3.10987 -3.11454 -1.01523 1.07187 -1.28823 1.83390 0.79217 -2.36889 2.84206 -0.31900 0.00789 3.13807 -3.11526 0.01492 1.10361 -1.04054 -3.06071 -3.09964 1.03940 -0.98078 -0.96667 -3.11082 1.15220 -3.11584 1.02470 -1.00127 -0.97903 -3.12167 1.13555 1.06485 -1.07780 -3.10376 -0.00065 -3.13432 -3.13066 0.01886 -2.07836 1.05222 0.05876 -3.09385 2.10335 -1.04926 -0.00172 -3.12665 3.09234 -0.03259 -0.00688 3.13926 3.12690 -0.01014 3.13662 -0.00844 0.00637 -3.13868 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001012 0.000295 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.083334e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3397 1.4535 1.3657 1.3588 1.2064 1.2143 1.4709 1.4781 1.3729 1.4265 1.3951 1.3811 1.3051 1.3848 1.5391 1.539 1.0916 1.5304 1.0925 1.0916 1.4869 1.0886 1.0931 1.0929 1.0923 1.0943 1.3627 1.517 1.0924 1.0924 1.5388 1.0954 1.0952 1.4337 1.0781 1.5013 1.0953 1.0959 1.3648 1.0771 1.0783 1.3599 1.0782 1.0769 1.0788 1.3311 1.0895 1.0842 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 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 48 116.4153 107.3767 117.5586 123.3198 115.9346 129.6276 123.5473 106.5219 105.5811 112.6576 110.3776 106.9088 115.2119 106.9479 103.961 112.098 110.2251 107.4144 110.9008 110.1741 105.7786 112.6605 106.7308 110.6876 110.3698 109.1126 107.1185 124.0697 112.2528 123.5812 124.4199 119.7215 115.8544 112.0196 110.6595 111.011 107.7661 107.4618 107.7401 116.8258 109.689 133.4776 107.4448 108.5159 108.0788 112.1582 112.1389 108.3675 113.0465 109.2532 107.9479 110.009 109.6024 106.7692 106.5467 126.137 127.3127 112.5681 109.4972 108.2021 110.0592 109.5093 106.8237 105.0702 121.5027 133.3737 111.7958 121.1151 127.0886 105.9477 127.5713 126.4793 110.4351 116.0342 133.5303 111.0078 121.3182 127.6671 125.2534 115.7073 119.0364 121.7391 121.4998 116.7608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 -3.3709 -179.9108 -172.5878 65.9341 -51.3818 178.4433 -0.6919 0.6734 -179.5371 -54.0687 76.2819 -171.2657 104.9065 -124.7428 -12.2905 -59.3616 179.3484 63.1131 140.1117 18.8217 -97.4136 -148.847 31.9022 10.4403 -168.8105 -139.3758 39.9125 33.4187 -147.293 174.6953 -2.981 0.9551 -176.7211 -175.7919 4.4526 -1.5752 178.6693 1.4804 -178.7821 -0.8417 178.2732 -56.7271 67.3234 -177.8883 175.4232 -60.5264 54.262 60.4467 -175.5028 -60.7145 -141.6617 41.7787 -12.6785 170.762 104.0042 -72.5553 61.9982 -177.7199 -58.1386 -61.6745 58.6074 178.1887 -178.4442 -58.1624 61.4189 -73.8232 105.0547 45.3717 -135.7504 162.8211 -18.301 0.4483 179.8025 -178.4881 0.866 63.2268 -59.6251 -175.3709 -177.6037 59.5444 -56.2014 -55.3949 -178.2468 66.0074 -178.5209 58.7152 -57.3652 -56.0898 -178.8538 65.0658 61.0154 -61.7485 -177.8289 -0.0355 -179.5823 -179.3797 1.0735 -119.0974 60.273 3.3506 -177.279 120.4964 -60.1332 -0.0997 -179.1445 177.1743 -1.8705 -0.3939 179.867 179.1594 -0.5798 179.7168 -0.4813 0.3656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2317.7825334868 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 -0.0586752191 0.000000 4.148057 0.000000 2.249633 3.049547 0.000000 5.836905 4.416326 4.845493 0.000000 3.559030 3.092372 2.869591 2.290063 0.000000 5.021754 4.907948 3.852117 2.286327 2.372354 0.000000 6.635633 7.018756 5.498396 4.096482 4.560284 2.224678 0.000000 2.392690 3.779893 2.424418 3.583736 1.470903 2.887295 4.739815 0.000000 2.721778 4.684921 3.728564 4.317153 2.505306 4.023307 5.717124 1.539097 0.000000 4.018073 2.430773 3.574681 2.733637 1.478146 3.706804 5.922075 2.521962 3.016593 0.000000 1.339690 3.359149 1.206369 4.696013 2.471570 3.820638 5.552996 1.539025 2.599115 3.184602 0.000000 4.768211 3.986383 3.770989 1.214349 1.372932 1.426521 3.577624 2.503421 3.480334 2.417632 3.592637 0.000000 4.230253 5.650340 4.961569 3.997689 2.988559 3.992332 5.455216 2.546226 1.530431 3.509144 3.944749 3.446899 0.000000 3.576949 1.365691 3.168244 4.064489 2.467635 4.703344 6.902963 3.036549 3.587334 1.486875 2.956956 3.610666 4.522392 0.000000 1.453479 4.564417 2.680079 7.026356 4.763457 6.139742 7.658238 3.745954 4.163010 5.096847 2.374848 5.958095 5.678672 4.309493 0.000000 2.394944 5.687711 4.157586 8.170569 5.880570 7.395141 8.892620 4.766278 4.730929 6.057421 3.639895 7.140066 6.210592 5.242591 1.516961 0.000000 3.369671 2.230683 3.657536 5.323898 3.535938 5.834300 7.991119 3.645184 3.816812 2.618370 3.274841 4.809672 4.944305 1.362663 3.864765 4.470776 0.000000 2.947413 5.535546 4.803715 8.186176 5.952808 7.826095 9.549834 5.014891 4.673619 5.780021 4.137807 7.300283 6.083904 4.888733 2.548833 1.538758 3.826075 0.000000 4.732623 5.027281 3.275749 3.536110 3.023584 1.395148 2.266165 3.123047 4.481244 4.412167 3.533172 2.553446 4.807471 5.052209 5.620150 6.971719 6.079063 7.650935 0.000000 6.206985 6.240011 5.163554 2.864385 3.608312 1.381053 1.305135 4.039149 4.928828 4.868266 5.085695 2.473807 4.532644 5.999176 7.360784 8.564140 7.132907 9.025746 2.224776 0.000000 3.872431 2.232868 3.831234 6.267707 4.513434 6.626122 8.726186 4.613420 5.029302 3.718071 3.825319 5.724691 6.265348 2.241659 3.849708 4.483182 1.433672 3.952114 6.641321 7.984233 0.000000 4.283357 1.358762 3.464224 5.764895 4.255008 6.098713 8.150538 4.629990 5.409954 3.584384 3.834291 5.268910 6.565112 2.195389 4.286348 5.257183 2.230687 5.038245 6.036775 7.460576 1.359858 0.000000 5.824634 6.375137 4.492708 4.393879 4.273986 2.190744 1.384788 4.276150 5.478310 5.687230 4.733570 3.591977 5.595155 6.407355 6.672178 7.978506 7.425902 8.771506 1.364829 2.142876 7.991353 7.373511 0.000000 4.301419 6.960979 6.272874 9.505550 7.306552 9.172603 10.833587 6.315816 5.739651 7.090097 5.556702 8.645614 7.020652 6.250733 3.882884 2.528780 5.101638 1.501270 9.026386 10.315657 5.227393 6.406861 10.094481 0.000000 5.456537 7.607409 7.266415 10.495122 8.332804 10.303798 12.041174 7.459223 6.909268 7.953602 6.649947 9.695014 8.170978 6.980646 4.896669 3.589297 5.716509 2.516447 10.166889 11.489059 5.634462 6.876911 11.280337 1.331101 0.000000 2.937702 4.624083 2.755560 3.717705 2.071017 2.377774 3.869275 1.091588 2.130695 3.409629 2.090644 2.555408 2.749562 4.043691 4.213167 5.268343 4.713715 5.745559 2.447996 3.355156 5.598940 5.504732 3.402755 6.999660 8.207698 0.000000 2.773853 4.336726 3.971264 4.679400 2.826287 4.782213 6.650070 2.173731 1.092542 2.780949 2.863950 3.985770 2.174600 3.089187 4.085457 4.488583 3.037680 4.099585 5.267638 5.782276 4.340124 4.922624 6.375991 5.137114 6.203704 3.044810 0.000000 2.473863 5.410565 3.957021 5.289388 3.416058 4.645562 6.080008 2.136800 1.091560 4.026538 2.772492 4.358942 2.164714 4.384385 3.833290 4.194336 4.400429 4.303863 4.869762 5.479362 5.484474 5.967324 5.744449 5.240757 6.495892 2.425054 1.741758 0.000000 5.036403 2.634401 4.265285 2.282630 2.072760 3.806199 5.973113 3.408357 3.992213 1.088574 4.088682 2.428185 4.226766 2.126633 6.052323 7.077026 3.365084 6.794916 4.644483 4.853619 4.285226 3.907085 5.859275 8.109250 8.915121 4.139463 3.813104 5.033747 0.000000 4.274113 3.318805 4.350939 3.170967 2.126391 4.296394 6.433001 2.831319 2.730617 1.093145 3.704847 2.995190 2.988150 2.114270 5.453433 6.189163 2.801258 5.716809 5.137362 5.310184 4.126304 4.300516 6.340140 6.883580 7.740794 3.740859 2.298952 3.777857 1.755133 0.000000 4.798309 5.341857 5.180167 3.220293 2.703833 3.789896 5.414846 2.837198 2.188799 2.990512 4.301295 2.960152 1.092897 4.232942 6.230612 6.873182 4.842721 6.642987 4.837345 4.311802 6.195316 6.383544 5.679076 7.648887 8.721040 3.161307 2.552568 3.085212 3.495350 2.400331 0.000000 4.793384 6.448734 5.854571 4.944634 4.004083 5.065709 6.410495 3.495016 2.171414 4.304807 4.758085 4.502053 1.092334 5.221399 6.195978 6.486129 5.433656 6.204974 5.872186 5.511695 6.799704 7.268265 6.605223 6.937517 8.057763 3.733696 2.513031 2.498823 5.029554 3.581357 1.765264 0.000000 4.606117 6.238474 5.146961 4.069744 3.312586 3.611776 4.691268 2.792530 2.177342 4.177826 4.218289 3.450214 1.094346 5.249506 6.041195 6.658249 5.789016 6.750572 4.385686 3.897707 7.034106 7.209586 4.944880 7.699382 8.913388 2.547809 3.085073 2.525571 4.806177 3.850471 1.763459 1.766142 0.000000 2.077123 5.129584 2.715852 7.338421 5.157085 6.138291 7.402987 4.097448 4.715189 5.724776 2.691027 6.201935 6.165053 5.044403 1.092413 2.178205 4.794109 3.506988 5.394357 7.291996 4.704314 4.911110 6.303091 4.700422 5.710246 4.307739 4.850352 4.304848 6.626016 6.183438 6.760774 6.752955 6.350494 0.000000 2.071562 3.858591 2.558125 6.949076 4.750841 6.280341 7.948829 4.030985 4.609695 4.867875 2.582144 5.964580 6.122388 3.832685 1.092393 2.177951 3.348046 2.794187 5.785172 7.585853 3.001234 3.360728 6.937007 4.206803 5.010337 4.638741 4.382231 4.509885 5.730024 5.339898 6.509858 6.700317 6.572365 1.771655 0.000000 2.626048 6.435696 4.593561 8.395073 6.133642 7.460046 8.780252 4.852001 4.642500 6.476177 3.925920 7.324926 6.022411 5.873259 2.144052 1.095410 5.196508 2.172832 7.036856 8.517182 5.413087 6.164311 7.921210 2.754618 3.962834 5.192852 4.560439 3.888795 7.532872 6.519873 6.821330 6.207918 6.363575 2.505465 3.070583 0.000000 3.336638 6.283426 4.772478 9.077100 6.793573 8.237745 9.672830 5.728399 5.803635 6.953560 4.472035 8.035890 7.292178 6.014516 2.127082 1.095178 5.201292 2.167474 7.693550 9.422683 4.941402 5.667676 8.667047 2.786062 3.550342 6.189121 5.558892 5.266397 7.932922 7.155901 7.941989 7.580098 7.712412 2.464393 2.527311 1.758291 0.000000 3.423591 3.270366 4.286039 5.731576 3.922370 6.264488 8.385361 3.811194 3.539332 3.028731 3.629649 5.225958 4.618596 2.179896 4.029051 4.313007 1.078127 3.401469 6.598436 7.491559 2.256468 3.277615 7.903446 4.501986 5.135223 4.889269 2.566446 4.035874 3.876267 2.817276 4.614033 4.906049 5.562052 5.049633 3.734255 4.921517 5.131654 0.000000 3.338589 5.028472 4.785887 8.195106 6.013742 8.005027 9.848663 5.295898 5.138573 5.651840 4.314585 7.377957 6.565933 4.540745 2.785413 2.166190 3.363560 1.095262 7.833680 9.279163 3.172152 4.322493 9.033415 2.140411 2.646600 6.125731 4.459273 4.968884 6.582599 5.681510 6.976573 6.770163 7.294320 3.781807 2.585258 3.073239 2.506545 3.105471 0.000000 2.570753 5.157220 4.548814 7.375036 5.196173 7.145982 8.922348 4.274527 3.728111 4.992573 3.684878 6.538001 5.076548 4.289988 2.755044 2.149950 3.297165 1.095900 7.134577 8.304924 3.814732 4.901212 8.268697 2.133940 3.214718 5.063953 3.074835 3.433819 6.035553 4.800643 5.621896 5.154986 5.808650 3.772633 3.071134 2.515718 3.057875 2.689614 1.759373 0.000000 4.066227 4.333950 2.325414 3.939687 2.908534 2.162637 3.327305 2.891455 4.386844 4.175412 2.839633 2.873938 5.039295 4.504657 4.778615 6.204003 5.445198 6.932136 1.077090 3.248096 5.838741 5.201826 2.245439 8.349370 9.440381 2.456452 5.040705 4.729806 4.509593 5.004975 5.122702 6.093083 4.798193 4.528949 4.850919 6.380066 6.853301 6.049249 7.038674 6.522474 0.000000 6.854063 6.691803 5.967258 2.722869 3.973610 2.146913 2.136253 4.550381 5.201297 5.045390 5.775943 2.740744 4.508823 6.336260 8.096534 9.230325 7.484509 9.555932 3.250026 1.078326 8.446888 7.974185 3.198462 10.803135 11.963464 3.988820 6.001560 5.840022 4.914630 5.330833 4.120171 5.393263 3.892831 8.126708 8.313714 9.170987 10.143641 7.769156 9.812776 8.751458 4.222987 0.000000 4.336313 3.272152 4.577157 7.333905 5.521032 7.628542 9.692376 5.468954 5.756417 4.744260 4.555149 6.766831 7.052903 3.288629 4.017447 4.354170 2.258942 3.681523 7.571406 8.990562 1.078151 2.180585 8.903520 4.782981 4.969627 6.440606 5.003713 6.075455 5.335609 5.049688 7.064058 7.491705 7.847691 4.901178 3.135595 5.365615 4.631071 2.744644 2.707570 3.791055 6.722395 9.474138 0.000000 5.030999 2.071292 3.916796 6.384155 5.032695 6.621881 8.561948 5.445237 6.362786 4.478572 4.535042 5.911067 7.522161 3.189271 4.825324 5.847833 3.299920 5.769650 6.418188 7.968050 2.241864 1.076853 7.700987 7.116293 7.504639 6.220696 5.946620 6.885537 4.659289 5.281075 7.330775 8.272548 8.099351 5.292722 3.813704 6.799656 6.098174 4.331143 4.989173 5.774538 5.524065 8.540395 2.743890 0.000000 6.280890 7.058133 4.917833 5.445131 5.195272 3.246798 2.152818 5.052317 6.268474 6.606340 5.276730 4.621834 6.490158 7.191198 6.956799 8.261507 8.145696 9.204871 2.196855 3.165179 8.592232 7.945067 1.078838 10.506620 11.693468 4.148766 7.175925 6.401844 6.813893 7.294235 6.665919 7.470773 5.806026 6.427808 7.253029 8.170490 8.851589 8.648868 9.483998 8.802329 2.764815 4.184380 9.447656 8.178740 0.000000 4.526082 7.639513 6.661261 9.758723 7.577841 9.305732 10.830909 6.456551 5.726699 7.499524 5.835691 8.867147 6.903409 6.835615 4.268165 2.859315 5.783741 2.204533 9.169095 10.357163 6.082148 7.220586 10.145628 1.089544 2.089683 7.027298 5.244783 5.067803 8.556036 7.218458 7.645379 6.712861 7.504823 4.970172 4.817354 2.644927 3.203380 5.109665 3.091977 2.548686 8.575691 10.825057 5.747484 7.971211 10.537684 0.000000 6.400220 8.672085 8.289153 11.446506 9.299008 11.249330 12.941651 8.382911 7.726586 8.925892 7.632179 10.652284 8.913864 8.004225 5.862790 4.472236 6.734461 3.503628 11.125571 12.398089 6.692480 7.949598 12.205045 2.113198 1.084175 9.097830 7.033871 7.247972 9.894602 8.645379 9.504220 8.699106 9.646310 6.618809 6.047777 4.674299 4.369333 6.087668 3.727933 4.124058 10.426730 12.850313 6.008555 8.574539 12.605973 2.430459 0.000000 5.663174 7.238768 7.226855 10.487739 8.362976 10.413594 12.244735 7.635839 7.229289 7.858971 6.741067 9.735553 8.534999 6.742474 5.004851 3.896074 5.432427 2.781454 10.271038 11.660845 5.128888 6.367002 11.446808 2.112622 1.086374 8.456126 6.455472 6.950137 8.751186 7.721779 8.978276 8.507604 9.323342 5.852774 4.879693 4.513647 3.759210 4.972347 2.456637 3.529478 9.484051 12.145515 4.321224 6.912352 11.871236 3.069728 1.848327 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3829465 0.1316234 0.1213835 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= 2.68D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 7.72D-07 NBFU= 687 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= 701 698 700 700 701 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25975116390 -1165.25975116 1 1.160502940537e+03 -7.351639202437e+03 2.708152652469e+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. 14900 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= 780000000 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 76.55% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.47D-14 1.00D-09 XBig12= 2.52D+02 4.33D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.47D-14 1.00D-09 XBig12= 6.70D+01 1.25D+00. 144 vectors produced by pass 2 Test12= 5.47D-14 1.00D-09 XBig12= 6.03D-01 5.85D-02. 144 vectors produced by pass 3 Test12= 5.47D-14 1.00D-09 XBig12= 3.17D-03 4.12D-03. 144 vectors produced by pass 4 Test12= 5.47D-14 1.00D-09 XBig12= 7.63D-06 2.27D-04. 124 vectors produced by pass 5 Test12= 5.47D-14 1.00D-09 XBig12= 1.12D-08 7.27D-06. 39 vectors produced by pass 6 Test12= 5.47D-14 1.00D-09 XBig12= 1.33D-11 2.60D-07. 3 vectors produced by pass 7 Test12= 5.47D-14 1.00D-09 XBig12= 1.51D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 886 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.823 -16.467 206.985 -0.172 1.877 212.769 401.986 -17.301 312.896 3.548 2.217 338.639 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT62456.200S Tue Jan 18 16:44:43 2022 -2.90485790e+00 -4.09468678e-01 3.51094215e-01 3.03822940e+02 -1.64665518e+01 2.06984795e+02 -1.72195046e-01 1.87726821e+00 2.12769001e+02 -3.2519 -0.0005 0.0003 0.0010 1.6289 5.3292 21.9322 28.3689 36.4405 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 18-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/CONF803/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pefurazoate CONF803 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 2317.7825334868 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 -0.0586752191 0.000000 4.148057 0.000000 2.249633 3.049547 0.000000 5.836905 4.416326 4.845493 0.000000 3.559030 3.092372 2.869591 2.290063 0.000000 5.021754 4.907948 3.852117 2.286327 2.372354 0.000000 6.635633 7.018756 5.498396 4.096482 4.560284 2.224678 0.000000 2.392690 3.779893 2.424418 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2.174600 3.089187 4.085457 4.488583 3.037680 4.099585 5.267638 5.782276 4.340124 4.922624 6.375991 5.137114 6.203704 3.044810 0.000000 2.473863 5.410565 3.957021 5.289388 3.416058 4.645562 6.080008 2.136800 1.091560 4.026538 2.772492 4.358942 2.164714 4.384385 3.833290 4.194336 4.400429 4.303863 4.869762 5.479362 5.484474 5.967324 5.744449 5.240757 6.495892 2.425054 1.741758 0.000000 5.036403 2.634401 4.265285 2.282630 2.072760 3.806199 5.973113 3.408357 3.992213 1.088574 4.088682 2.428185 4.226766 2.126633 6.052323 7.077026 3.365084 6.794916 4.644483 4.853619 4.285226 3.907085 5.859275 8.109250 8.915121 4.139463 3.813104 5.033747 0.000000 4.274113 3.318805 4.350939 3.170967 2.126391 4.296394 6.433001 2.831319 2.730617 1.093145 3.704847 2.995190 2.988150 2.114270 5.453433 6.189163 2.801258 5.716809 5.137362 5.310184 4.126304 4.300516 6.340140 6.883580 7.740794 3.740859 2.298952 3.777857 1.755133 0.000000 4.798309 5.341857 5.180167 3.220293 2.703833 3.789896 5.414846 2.837198 2.188799 2.990512 4.301295 2.960152 1.092897 4.232942 6.230612 6.873182 4.842721 6.642987 4.837345 4.311802 6.195316 6.383544 5.679076 7.648887 8.721040 3.161307 2.552568 3.085212 3.495350 2.400331 0.000000 4.793384 6.448734 5.854571 4.944634 4.004083 5.065709 6.410495 3.495016 2.171414 4.304807 4.758085 4.502053 1.092334 5.221399 6.195978 6.486129 5.433656 6.204974 5.872186 5.511695 6.799704 7.268265 6.605223 6.937517 8.057763 3.733696 2.513031 2.498823 5.029554 3.581357 1.765264 0.000000 4.606117 6.238474 5.146961 4.069744 3.312586 3.611776 4.691268 2.792530 2.177342 4.177826 4.218289 3.450214 1.094346 5.249506 6.041195 6.658249 5.789016 6.750572 4.385686 3.897707 7.034106 7.209586 4.944880 7.699382 8.913388 2.547809 3.085073 2.525571 4.806177 3.850471 1.763459 1.766142 0.000000 2.077123 5.129584 2.715852 7.338421 5.157085 6.138291 7.402987 4.097448 4.715189 5.724776 2.691027 6.201935 6.165053 5.044403 1.092413 2.178205 4.794109 3.506988 5.394357 7.291996 4.704314 4.911110 6.303091 4.700422 5.710246 4.307739 4.850352 4.304848 6.626016 6.183438 6.760774 6.752955 6.350494 0.000000 2.071562 3.858591 2.558125 6.949076 4.750841 6.280341 7.948829 4.030985 4.609695 4.867875 2.582144 5.964580 6.122388 3.832685 1.092393 2.177951 3.348046 2.794187 5.785172 7.585853 3.001234 3.360728 6.937007 4.206803 5.010337 4.638741 4.382231 4.509885 5.730024 5.339898 6.509858 6.700317 6.572365 1.771655 0.000000 2.626048 6.435696 4.593561 8.395073 6.133642 7.460046 8.780252 4.852001 4.642500 6.476177 3.925920 7.324926 6.022411 5.873259 2.144052 1.095410 5.196508 2.172832 7.036856 8.517182 5.413087 6.164311 7.921210 2.754618 3.962834 5.192852 4.560439 3.888795 7.532872 6.519873 6.821330 6.207918 6.363575 2.505465 3.070583 0.000000 3.336638 6.283426 4.772478 9.077100 6.793573 8.237745 9.672830 5.728399 5.803635 6.953560 4.472035 8.035890 7.292178 6.014516 2.127082 1.095178 5.201292 2.167474 7.693550 9.422683 4.941402 5.667676 8.667047 2.786062 3.550342 6.189121 5.558892 5.266397 7.932922 7.155901 7.941989 7.580098 7.712412 2.464393 2.527311 1.758291 0.000000 3.423591 3.270366 4.286039 5.731576 3.922370 6.264488 8.385361 3.811194 3.539332 3.028731 3.629649 5.225958 4.618596 2.179896 4.029051 4.313007 1.078127 3.401469 6.598436 7.491559 2.256468 3.277615 7.903446 4.501986 5.135223 4.889269 2.566446 4.035874 3.876267 2.817276 4.614033 4.906049 5.562052 5.049633 3.734255 4.921517 5.131654 0.000000 3.338589 5.028472 4.785887 8.195106 6.013742 8.005027 9.848663 5.295898 5.138573 5.651840 4.314585 7.377957 6.565933 4.540745 2.785413 2.166190 3.363560 1.095262 7.833680 9.279163 3.172152 4.322493 9.033415 2.140411 2.646600 6.125731 4.459273 4.968884 6.582599 5.681510 6.976573 6.770163 7.294320 3.781807 2.585258 3.073239 2.506545 3.105471 0.000000 2.570753 5.157220 4.548814 7.375036 5.196173 7.145982 8.922348 4.274527 3.728111 4.992573 3.684878 6.538001 5.076548 4.289988 2.755044 2.149950 3.297165 1.095900 7.134577 8.304924 3.814732 4.901212 8.268697 2.133940 3.214718 5.063953 3.074835 3.433819 6.035553 4.800643 5.621896 5.154986 5.808650 3.772633 3.071134 2.515718 3.057875 2.689614 1.759373 0.000000 4.066227 4.333950 2.325414 3.939687 2.908534 2.162637 3.327305 2.891455 4.386844 4.175412 2.839633 2.873938 5.039295 4.504657 4.778615 6.204003 5.445198 6.932136 1.077090 3.248096 5.838741 5.201826 2.245439 8.349370 9.440381 2.456452 5.040705 4.729806 4.509593 5.004975 5.122702 6.093083 4.798193 4.528949 4.850919 6.380066 6.853301 6.049249 7.038674 6.522474 0.000000 6.854063 6.691803 5.967258 2.722869 3.973610 2.146913 2.136253 4.550381 5.201297 5.045390 5.775943 2.740744 4.508823 6.336260 8.096534 9.230325 7.484509 9.555932 3.250026 1.078326 8.446888 7.974185 3.198462 10.803135 11.963464 3.988820 6.001560 5.840022 4.914630 5.330833 4.120171 5.393263 3.892831 8.126708 8.313714 9.170987 10.143641 7.769156 9.812776 8.751458 4.222987 0.000000 4.336313 3.272152 4.577157 7.333905 5.521032 7.628542 9.692376 5.468954 5.756417 4.744260 4.555149 6.766831 7.052903 3.288629 4.017447 4.354170 2.258942 3.681523 7.571406 8.990562 1.078151 2.180585 8.903520 4.782981 4.969627 6.440606 5.003713 6.075455 5.335609 5.049688 7.064058 7.491705 7.847691 4.901178 3.135595 5.365615 4.631071 2.744644 2.707570 3.791055 6.722395 9.474138 0.000000 5.030999 2.071292 3.916796 6.384155 5.032695 6.621881 8.561948 5.445237 6.362786 4.478572 4.535042 5.911067 7.522161 3.189271 4.825324 5.847833 3.299920 5.769650 6.418188 7.968050 2.241864 1.076853 7.700987 7.116293 7.504639 6.220696 5.946620 6.885537 4.659289 5.281075 7.330775 8.272548 8.099351 5.292722 3.813704 6.799656 6.098174 4.331143 4.989173 5.774538 5.524065 8.540395 2.743890 0.000000 6.280890 7.058133 4.917833 5.445131 5.195272 3.246798 2.152818 5.052317 6.268474 6.606340 5.276730 4.621834 6.490158 7.191198 6.956799 8.261507 8.145696 9.204871 2.196855 3.165179 8.592232 7.945067 1.078838 10.506620 11.693468 4.148766 7.175925 6.401844 6.813893 7.294235 6.665919 7.470773 5.806026 6.427808 7.253029 8.170490 8.851589 8.648868 9.483998 8.802329 2.764815 4.184380 9.447656 8.178740 0.000000 4.526082 7.639513 6.661261 9.758723 7.577841 9.305732 10.830909 6.456551 5.726699 7.499524 5.835691 8.867147 6.903409 6.835615 4.268165 2.859315 5.783741 2.204533 9.169095 10.357163 6.082148 7.220586 10.145628 1.089544 2.089683 7.027298 5.244783 5.067803 8.556036 7.218458 7.645379 6.712861 7.504823 4.970172 4.817354 2.644927 3.203380 5.109665 3.091977 2.548686 8.575691 10.825057 5.747484 7.971211 10.537684 0.000000 6.400220 8.672085 8.289153 11.446506 9.299008 11.249330 12.941651 8.382911 7.726586 8.925892 7.632179 10.652284 8.913864 8.004225 5.862790 4.472236 6.734461 3.503628 11.125571 12.398089 6.692480 7.949598 12.205045 2.113198 1.084175 9.097830 7.033871 7.247972 9.894602 8.645379 9.504220 8.699106 9.646310 6.618809 6.047777 4.674299 4.369333 6.087668 3.727933 4.124058 10.426730 12.850313 6.008555 8.574539 12.605973 2.430459 0.000000 5.663174 7.238768 7.226855 10.487739 8.362976 10.413594 12.244735 7.635839 7.229289 7.858971 6.741067 9.735553 8.534999 6.742474 5.004851 3.896074 5.432427 2.781454 10.271038 11.660845 5.128888 6.367002 11.446808 2.112622 1.086374 8.456126 6.455472 6.950137 8.751186 7.721779 8.978276 8.507604 9.323342 5.852774 4.879693 4.513647 3.759210 4.972347 2.456637 3.529478 9.484051 12.145515 4.321224 6.912352 11.871236 3.069728 1.848327 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3829465 0.1316234 0.1213835 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= 2.68D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 7.72D-07 NBFU= 687 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= 701 698 700 700 701 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25975116391 -1165.25975116 1 1.160502941525e+03 -7.351639201863e+03 2.708152650907e+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. PT390.600S Tue Jan 18 16:45:34 2022 GINC-ESTREMERA PAULAPLA 18-Jan-2022 0 Wavefunction pefurazoate CONF803 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2597512 RMSD=5.641e-09 Dipole=-0.6356196,-2.4599226,1.5079478 Quadrupole=0.6226749,-5.4154806,4.7928057,-4.8865682,4.9434028,9.3972454 PG=C01 [X(C18H23N3O4)] 0 0.7569413109 -1.7103222891 0.5211540874 0 -2.4617026933 0.0114915166 -1.4491411203 0 0.4788745043 -0.7937925377 -1.5144048252 0 -0.4804181055 3.8745524817 -0.6396952212 0 -0.1762709235 1.6542860565 -0.1682081556 0 1.4912333626 2.9160558561 -1.2886680437 0 3.3939471807 3.8459449999 -1.9699742702 0 0.7730347952 0.6786640628 0.3890506493 0 0.7294073197 0.6204550941 1.9264271478 0 -1.5937565276 1.5356814081 0.2337652651 0 0.626946065 -0.6780117064 -0.3227690259 0 0.2043008451 2.8722692799 -0.6747881725 0 0.9925623921 1.9875573093 2.5620377276 0 -2.1837087661 0.2197724982 -0.1283647834 0 0.6364923278 -3.0380232936 -0.0578996501 0 0.6294192456 -4.0341762243 1.0861283273 0 -2.5108182916 -0.8907814676 0.5903284817 0 -0.5784395219 -3.865372802 2.0244032425 0 2.1166142112 1.9794760292 -2.1121697159 0 2.3106970783 4.0274630823 -1.2649935072 0 -3.0140678984 -1.8508039085 -0.3480281606 0 -2.9548978398 -1.2491852071 -1.5661284443 0 3.277061727 2.5767550279 -2.5113903769 0 -0.5561337936 -4.8329223726 3.1720801807 0 -1.487784441 -5.7502377355 3.4218578642 0 1.7737018084 1.0152211033 0.1116346521 0 -0.2268291343 0.2121919447 2.2619577993 0 1.487333232 -0.0963021741 2.2478457721 0 -2.129454796 2.3413037979 -0.2652270301 0 -1.7045530779 1.6936772713 1.309742855 0 0.2341274008 2.7227185314 2.281432789 0 0.9961341612 1.9116712333 3.6517264912 0 1.9644618209 2.3837865664 2.2521888421 0 1.4764922727 -3.1974548076 -0.7378619397 0 -0.2879345874 -3.0718570462 -0.6389443639 0 1.5613158268 -3.9387633253 1.6539202105 0 0.6229367698 -5.0415218924 0.6564447678 0 -2.397638169 -1.015065848 1.6552701007 0 -1.5049851248 -3.982539006 1.4522285897 0 -0.5714750227 -2.8396662785 2.4102446015 0 1.6541505571 1.0342221946 -2.3418331738 0 2.0369996651 4.9098489435 -0.7088712623 0 -3.3754648131 -2.8452938241 -0.1411683172 0 -3.215679188 -1.564129992 -2.5623287275 0 4.0324847876 2.175893366 -3.1690660654 0 0.3079209309 -4.7633804181 3.8321406717 0 -1.411788064 -6.4248492895 4.2671743364 0 -2.3640199158 -5.8564390509 2.788500521 Gaussian 16 18-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/CONF803/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pefurazoate CONF803 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 2317.7825334868 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 -0.0586752191 0.000000 4.148057 0.000000 2.249633 3.049547 0.000000 5.836905 4.416326 4.845493 0.000000 3.559030 3.092372 2.869591 2.290063 0.000000 5.021754 4.907948 3.852117 2.286327 2.372354 0.000000 6.635633 7.018756 5.498396 4.096482 4.560284 2.224678 0.000000 2.392690 3.779893 2.424418 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7.991119 3.645184 3.816812 2.618370 3.274841 4.809672 4.944305 1.362663 3.864765 4.470776 0.000000 2.947413 5.535546 4.803715 8.186176 5.952808 7.826095 9.549834 5.014891 4.673619 5.780021 4.137807 7.300283 6.083904 4.888733 2.548833 1.538758 3.826075 0.000000 4.732623 5.027281 3.275749 3.536110 3.023584 1.395148 2.266165 3.123047 4.481244 4.412167 3.533172 2.553446 4.807471 5.052209 5.620150 6.971719 6.079063 7.650935 0.000000 6.206985 6.240011 5.163554 2.864385 3.608312 1.381053 1.305135 4.039149 4.928828 4.868266 5.085695 2.473807 4.532644 5.999176 7.360784 8.564140 7.132907 9.025746 2.224776 0.000000 3.872431 2.232868 3.831234 6.267707 4.513434 6.626122 8.726186 4.613420 5.029302 3.718071 3.825319 5.724691 6.265348 2.241659 3.849708 4.483182 1.433672 3.952114 6.641321 7.984233 0.000000 4.283357 1.358762 3.464224 5.764895 4.255008 6.098713 8.150538 4.629990 5.409954 3.584384 3.834291 5.268910 6.565112 2.195389 4.286348 5.257183 2.230687 5.038245 6.036775 7.460576 1.359858 0.000000 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2.990512 4.301295 2.960152 1.092897 4.232942 6.230612 6.873182 4.842721 6.642987 4.837345 4.311802 6.195316 6.383544 5.679076 7.648887 8.721040 3.161307 2.552568 3.085212 3.495350 2.400331 0.000000 4.793384 6.448734 5.854571 4.944634 4.004083 5.065709 6.410495 3.495016 2.171414 4.304807 4.758085 4.502053 1.092334 5.221399 6.195978 6.486129 5.433656 6.204974 5.872186 5.511695 6.799704 7.268265 6.605223 6.937517 8.057763 3.733696 2.513031 2.498823 5.029554 3.581357 1.765264 0.000000 4.606117 6.238474 5.146961 4.069744 3.312586 3.611776 4.691268 2.792530 2.177342 4.177826 4.218289 3.450214 1.094346 5.249506 6.041195 6.658249 5.789016 6.750572 4.385686 3.897707 7.034106 7.209586 4.944880 7.699382 8.913388 2.547809 3.085073 2.525571 4.806177 3.850471 1.763459 1.766142 0.000000 2.077123 5.129584 2.715852 7.338421 5.157085 6.138291 7.402987 4.097448 4.715189 5.724776 2.691027 6.201935 6.165053 5.044403 1.092413 2.178205 4.794109 3.506988 5.394357 7.291996 4.704314 4.911110 6.303091 4.700422 5.710246 4.307739 4.850352 4.304848 6.626016 6.183438 6.760774 6.752955 6.350494 0.000000 2.071562 3.858591 2.558125 6.949076 4.750841 6.280341 7.948829 4.030985 4.609695 4.867875 2.582144 5.964580 6.122388 3.832685 1.092393 2.177951 3.348046 2.794187 5.785172 7.585853 3.001234 3.360728 6.937007 4.206803 5.010337 4.638741 4.382231 4.509885 5.730024 5.339898 6.509858 6.700317 6.572365 1.771655 0.000000 2.626048 6.435696 4.593561 8.395073 6.133642 7.460046 8.780252 4.852001 4.642500 6.476177 3.925920 7.324926 6.022411 5.873259 2.144052 1.095410 5.196508 2.172832 7.036856 8.517182 5.413087 6.164311 7.921210 2.754618 3.962834 5.192852 4.560439 3.888795 7.532872 6.519873 6.821330 6.207918 6.363575 2.505465 3.070583 0.000000 3.336638 6.283426 4.772478 9.077100 6.793573 8.237745 9.672830 5.728399 5.803635 6.953560 4.472035 8.035890 7.292178 6.014516 2.127082 1.095178 5.201292 2.167474 7.693550 9.422683 4.941402 5.667676 8.667047 2.786062 3.550342 6.189121 5.558892 5.266397 7.932922 7.155901 7.941989 7.580098 7.712412 2.464393 2.527311 1.758291 0.000000 3.423591 3.270366 4.286039 5.731576 3.922370 6.264488 8.385361 3.811194 3.539332 3.028731 3.629649 5.225958 4.618596 2.179896 4.029051 4.313007 1.078127 3.401469 6.598436 7.491559 2.256468 3.277615 7.903446 4.501986 5.135223 4.889269 2.566446 4.035874 3.876267 2.817276 4.614033 4.906049 5.562052 5.049633 3.734255 4.921517 5.131654 0.000000 3.338589 5.028472 4.785887 8.195106 6.013742 8.005027 9.848663 5.295898 5.138573 5.651840 4.314585 7.377957 6.565933 4.540745 2.785413 2.166190 3.363560 1.095262 7.833680 9.279163 3.172152 4.322493 9.033415 2.140411 2.646600 6.125731 4.459273 4.968884 6.582599 5.681510 6.976573 6.770163 7.294320 3.781807 2.585258 3.073239 2.506545 3.105471 0.000000 2.570753 5.157220 4.548814 7.375036 5.196173 7.145982 8.922348 4.274527 3.728111 4.992573 3.684878 6.538001 5.076548 4.289988 2.755044 2.149950 3.297165 1.095900 7.134577 8.304924 3.814732 4.901212 8.268697 2.133940 3.214718 5.063953 3.074835 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4.017447 4.354170 2.258942 3.681523 7.571406 8.990562 1.078151 2.180585 8.903520 4.782981 4.969627 6.440606 5.003713 6.075455 5.335609 5.049688 7.064058 7.491705 7.847691 4.901178 3.135595 5.365615 4.631071 2.744644 2.707570 3.791055 6.722395 9.474138 0.000000 5.030999 2.071292 3.916796 6.384155 5.032695 6.621881 8.561948 5.445237 6.362786 4.478572 4.535042 5.911067 7.522161 3.189271 4.825324 5.847833 3.299920 5.769650 6.418188 7.968050 2.241864 1.076853 7.700987 7.116293 7.504639 6.220696 5.946620 6.885537 4.659289 5.281075 7.330775 8.272548 8.099351 5.292722 3.813704 6.799656 6.098174 4.331143 4.989173 5.774538 5.524065 8.540395 2.743890 0.000000 6.280890 7.058133 4.917833 5.445131 5.195272 3.246798 2.152818 5.052317 6.268474 6.606340 5.276730 4.621834 6.490158 7.191198 6.956799 8.261507 8.145696 9.204871 2.196855 3.165179 8.592232 7.945067 1.078838 10.506620 11.693468 4.148766 7.175925 6.401844 6.813893 7.294235 6.665919 7.470773 5.806026 6.427808 7.253029 8.170490 8.851589 8.648868 9.483998 8.802329 2.764815 4.184380 9.447656 8.178740 0.000000 4.526082 7.639513 6.661261 9.758723 7.577841 9.305732 10.830909 6.456551 5.726699 7.499524 5.835691 8.867147 6.903409 6.835615 4.268165 2.859315 5.783741 2.204533 9.169095 10.357163 6.082148 7.220586 10.145628 1.089544 2.089683 7.027298 5.244783 5.067803 8.556036 7.218458 7.645379 6.712861 7.504823 4.970172 4.817354 2.644927 3.203380 5.109665 3.091977 2.548686 8.575691 10.825057 5.747484 7.971211 10.537684 0.000000 6.400220 8.672085 8.289153 11.446506 9.299008 11.249330 12.941651 8.382911 7.726586 8.925892 7.632179 10.652284 8.913864 8.004225 5.862790 4.472236 6.734461 3.503628 11.125571 12.398089 6.692480 7.949598 12.205045 2.113198 1.084175 9.097830 7.033871 7.247972 9.894602 8.645379 9.504220 8.699106 9.646310 6.618809 6.047777 4.674299 4.369333 6.087668 3.727933 4.124058 10.426730 12.850313 6.008555 8.574539 12.605973 2.430459 0.000000 5.663174 7.238768 7.226855 10.487739 8.362976 10.413594 12.244735 7.635839 7.229289 7.858971 6.741067 9.735553 8.534999 6.742474 5.004851 3.896074 5.432427 2.781454 10.271038 11.660845 5.128888 6.367002 11.446808 2.112622 1.086374 8.456126 6.455472 6.950137 8.751186 7.721779 8.978276 8.507604 9.323342 5.852774 4.879693 4.513647 3.759210 4.972347 2.456637 3.529478 9.484051 12.145515 4.321224 6.912352 11.871236 3.069728 1.848327 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3829465 0.1316234 0.1213835 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= 2.68D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 7.72D-07 NBFU= 687 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= 701 698 700 700 701 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25975116391 -1165.25975116 1 1.160502941525e+03 -7.351639201863e+03 2.708152650907e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0721 244.44 0.0341 0.000 92 93 0.66364 92 94 0.16580 -1165.07335496 2 Singlet-A 5.1892 238.93 0.0040 0.000 91 93 0.15637 92 93 -0.19029 92 94 0.63945 92 97 -0.10193 3 Singlet-A 5.2408 236.57 0.1272 0.000 91 93 0.64189 91 97 0.12767 92 94 -0.17459 4 Singlet-A 5.3032 233.79 0.0113 0.000 91 94 0.65315 91 97 -0.14717 92 94 -0.10378 5 Singlet-A 5.5638 222.84 0.0091 0.000 85 93 0.12296 85 94 -0.14336 85 97 0.11278 86 93 -0.11939 86 94 0.15974 86 97 -0.11595 88 94 -0.24073 90 93 0.51078 90 94 -0.13229 90 97 0.13510 6 Singlet-A 5.6045 221.22 0.0205 0.000 85 93 -0.10640 85 94 0.11822 86 93 0.10786 86 94 -0.11501 88 93 -0.39376 88 94 -0.16770 90 93 0.12912 90 94 0.42920 91 93 -0.10078 7 Singlet-A 5.6995 217.53 0.0151 0.000 84 93 -0.18698 84 94 -0.15718 87 93 0.16787 87 94 0.13689 88 93 0.22127 88 94 0.19524 90 93 0.21562 90 94 0.21560 91 94 0.10049 91 95 0.31994 92 95 -0.13591 8 Singlet-A 5.7222 216.67 0.0109 0.000 87 93 -0.10733 88 93 -0.11168 90 93 -0.11516 91 93 -0.10416 91 95 0.53772 91 97 -0.17530 91 99 0.11143 92 95 0.17080 9 Singlet-A 5.7367 216.12 0.0013 0.000 88 93 0.10779 92 95 0.56456 92 96 0.22242 92 98 0.12400 92 99 -0.11451 92 100 -0.12487 10 Singlet-A 5.8323 212.58 0.0052 0.000 92 96 0.15996 92 97 0.64594 92 98 -0.13286 PT27488.300S Tue Jan 18 17:43:01 2022 GINC-ESTREMERA PAULAPLA 18-Jan-2022 0 Electronic spectrum pefurazoate CONF803 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2597512 RMSD=5.751e-09 PG=C01 [X(C18H23N3O4)] 0 0.7569413109 -1.7103222891 0.5211540874 0 -2.4617026933 0.0114915166 -1.4491411203 0 0.4788745043 -0.7937925377 -1.5144048252 0 -0.4804181055 3.8745524817 -0.6396952212 0 -0.1762709235 1.6542860565 -0.1682081556 0 1.4912333626 2.9160558561 -1.2886680437 0 3.3939471807 3.8459449999 -1.9699742702 0 0.7730347952 0.6786640628 0.3890506493 0 0.7294073197 0.6204550941 1.9264271478 0 -1.5937565276 1.5356814081 0.2337652651 0 0.626946065 -0.6780117064 -0.3227690259 0 0.2043008451 2.8722692799 -0.6747881725 0 0.9925623921 1.9875573093 2.5620377276 0 -2.1837087661 0.2197724982 -0.1283647834 0 0.6364923278 -3.0380232936 -0.0578996501 0 0.6294192456 -4.0341762243 1.0861283273 0 -2.5108182916 -0.8907814676 0.5903284817 0 -0.5784395219 -3.865372802 2.0244032425 0 2.1166142112 1.9794760292 -2.1121697159 0 2.3106970783 4.0274630823 -1.2649935072 0 -3.0140678984 -1.8508039085 -0.3480281606 0 -2.9548978398 -1.2491852071 -1.5661284443 0 3.277061727 2.5767550279 -2.5113903769 0 -0.5561337936 -4.8329223726 3.1720801807 0 -1.487784441 -5.7502377355 3.4218578642 0 1.7737018084 1.0152211033 0.1116346521 0 -0.2268291343 0.2121919447 2.2619577993 0 1.487333232 -0.0963021741 2.2478457721 0 -2.129454796 2.3413037979 -0.2652270301 0 -1.7045530779 1.6936772713 1.309742855 0 0.2341274008 2.7227185314 2.281432789 0 0.9961341612 1.9116712333 3.6517264912 0 1.9644618209 2.3837865664 2.2521888421 0 1.4764922727 -3.1974548076 -0.7378619397 0 -0.2879345874 -3.0718570462 -0.6389443639 0 1.5613158268 -3.9387633253 1.6539202105 0 0.6229367698 -5.0415218924 0.6564447678 0 -2.397638169 -1.015065848 1.6552701007 0 -1.5049851248 -3.982539006 1.4522285897 0 -0.5714750227 -2.8396662785 2.4102446015 0 1.6541505571 1.0342221946 -2.3418331738 0 2.0369996651 4.9098489435 -0.7088712623 0 -3.3754648131 -2.8452938241 -0.1411683172 0 -3.215679188 -1.564129992 -2.5623287275 0 4.0324847876 2.175893366 -3.1690660654 0 0.3079209309 -4.7633804181 3.8321406717 0 -1.411788064 -6.4248492895 4.2671743364 0 -2.3640199158 -5.8564390509 2.788500521 Gaussian 16 18-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/CONF803/opt-b #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pefurazoate CONF803 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 2317.7825334868 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 -0.0586752191 0.000000 4.148057 0.000000 2.249633 3.049547 0.000000 5.836905 4.416326 4.845493 0.000000 3.559030 3.092372 2.869591 2.290063 0.000000 5.021754 4.907948 3.852117 2.286327 2.372354 0.000000 6.635633 7.018756 5.498396 4.096482 4.560284 2.224678 0.000000 2.392690 3.779893 2.424418 3.583736 1.470903 2.887295 4.739815 0.000000 2.721778 4.684921 3.728564 4.317153 2.505306 4.023307 5.717124 1.539097 0.000000 4.018073 2.430773 3.574681 2.733637 1.478146 3.706804 5.922075 2.521962 3.016593 0.000000 1.339690 3.359149 1.206369 4.696013 2.471570 3.820638 5.552996 1.539025 2.599115 3.184602 0.000000 4.768211 3.986383 3.770989 1.214349 1.372932 1.426521 3.577624 2.503421 3.480334 2.417632 3.592637 0.000000 4.230253 5.650340 4.961569 3.997689 2.988559 3.992332 5.455216 2.546226 1.530431 3.509144 3.944749 3.446899 0.000000 3.576949 1.365691 3.168244 4.064489 2.467635 4.703344 6.902963 3.036549 3.587334 1.486875 2.956956 3.610666 4.522392 0.000000 1.453479 4.564417 2.680079 7.026356 4.763457 6.139742 7.658238 3.745954 4.163010 5.096847 2.374848 5.958095 5.678672 4.309493 0.000000 2.394944 5.687711 4.157586 8.170569 5.880570 7.395141 8.892620 4.766278 4.730929 6.057421 3.639895 7.140066 6.210592 5.242591 1.516961 0.000000 3.369671 2.230683 3.657536 5.323898 3.535938 5.834300 7.991119 3.645184 3.816812 2.618370 3.274841 4.809672 4.944305 1.362663 3.864765 4.470776 0.000000 2.947413 5.535546 4.803715 8.186176 5.952808 7.826095 9.549834 5.014891 4.673619 5.780021 4.137807 7.300283 6.083904 4.888733 2.548833 1.538758 3.826075 0.000000 4.732623 5.027281 3.275749 3.536110 3.023584 1.395148 2.266165 3.123047 4.481244 4.412167 3.533172 2.553446 4.807471 5.052209 5.620150 6.971719 6.079063 7.650935 0.000000 6.206985 6.240011 5.163554 2.864385 3.608312 1.381053 1.305135 4.039149 4.928828 4.868266 5.085695 2.473807 4.532644 5.999176 7.360784 8.564140 7.132907 9.025746 2.224776 0.000000 3.872431 2.232868 3.831234 6.267707 4.513434 6.626122 8.726186 4.613420 5.029302 3.718071 3.825319 5.724691 6.265348 2.241659 3.849708 4.483182 1.433672 3.952114 6.641321 7.984233 0.000000 4.283357 1.358762 3.464224 5.764895 4.255008 6.098713 8.150538 4.629990 5.409954 3.584384 3.834291 5.268910 6.565112 2.195389 4.286348 5.257183 2.230687 5.038245 6.036775 7.460576 1.359858 0.000000 5.824634 6.375137 4.492708 4.393879 4.273986 2.190744 1.384788 4.276150 5.478310 5.687230 4.733570 3.591977 5.595155 6.407355 6.672178 7.978506 7.425902 8.771506 1.364829 2.142876 7.991353 7.373511 0.000000 4.301419 6.960979 6.272874 9.505550 7.306552 9.172603 10.833587 6.315816 5.739651 7.090097 5.556702 8.645614 7.020652 6.250733 3.882884 2.528780 5.101638 1.501270 9.026386 10.315657 5.227393 6.406861 10.094481 0.000000 5.456537 7.607409 7.266415 10.495122 8.332804 10.303798 12.041174 7.459223 6.909268 7.953602 6.649947 9.695014 8.170978 6.980646 4.896669 3.589297 5.716509 2.516447 10.166889 11.489059 5.634462 6.876911 11.280337 1.331101 0.000000 2.937702 4.624083 2.755560 3.717705 2.071017 2.377774 3.869275 1.091588 2.130695 3.409629 2.090644 2.555408 2.749562 4.043691 4.213167 5.268343 4.713715 5.745559 2.447996 3.355156 5.598940 5.504732 3.402755 6.999660 8.207698 0.000000 2.773853 4.336726 3.971264 4.679400 2.826287 4.782213 6.650070 2.173731 1.092542 2.780949 2.863950 3.985770 2.174600 3.089187 4.085457 4.488583 3.037680 4.099585 5.267638 5.782276 4.340124 4.922624 6.375991 5.137114 6.203704 3.044810 0.000000 2.473863 5.410565 3.957021 5.289388 3.416058 4.645562 6.080008 2.136800 1.091560 4.026538 2.772492 4.358942 2.164714 4.384385 3.833290 4.194336 4.400429 4.303863 4.869762 5.479362 5.484474 5.967324 5.744449 5.240757 6.495892 2.425054 1.741758 0.000000 5.036403 2.634401 4.265285 2.282630 2.072760 3.806199 5.973113 3.408357 3.992213 1.088574 4.088682 2.428185 4.226766 2.126633 6.052323 7.077026 3.365084 6.794916 4.644483 4.853619 4.285226 3.907085 5.859275 8.109250 8.915121 4.139463 3.813104 5.033747 0.000000 4.274113 3.318805 4.350939 3.170967 2.126391 4.296394 6.433001 2.831319 2.730617 1.093145 3.704847 2.995190 2.988150 2.114270 5.453433 6.189163 2.801258 5.716809 5.137362 5.310184 4.126304 4.300516 6.340140 6.883580 7.740794 3.740859 2.298952 3.777857 1.755133 0.000000 4.798309 5.341857 5.180167 3.220293 2.703833 3.789896 5.414846 2.837198 2.188799 2.990512 4.301295 2.960152 1.092897 4.232942 6.230612 6.873182 4.842721 6.642987 4.837345 4.311802 6.195316 6.383544 5.679076 7.648887 8.721040 3.161307 2.552568 3.085212 3.495350 2.400331 0.000000 4.793384 6.448734 5.854571 4.944634 4.004083 5.065709 6.410495 3.495016 2.171414 4.304807 4.758085 4.502053 1.092334 5.221399 6.195978 6.486129 5.433656 6.204974 5.872186 5.511695 6.799704 7.268265 6.605223 6.937517 8.057763 3.733696 2.513031 2.498823 5.029554 3.581357 1.765264 0.000000 4.606117 6.238474 5.146961 4.069744 3.312586 3.611776 4.691268 2.792530 2.177342 4.177826 4.218289 3.450214 1.094346 5.249506 6.041195 6.658249 5.789016 6.750572 4.385686 3.897707 7.034106 7.209586 4.944880 7.699382 8.913388 2.547809 3.085073 2.525571 4.806177 3.850471 1.763459 1.766142 0.000000 2.077123 5.129584 2.715852 7.338421 5.157085 6.138291 7.402987 4.097448 4.715189 5.724776 2.691027 6.201935 6.165053 5.044403 1.092413 2.178205 4.794109 3.506988 5.394357 7.291996 4.704314 4.911110 6.303091 4.700422 5.710246 4.307739 4.850352 4.304848 6.626016 6.183438 6.760774 6.752955 6.350494 0.000000 2.071562 3.858591 2.558125 6.949076 4.750841 6.280341 7.948829 4.030985 4.609695 4.867875 2.582144 5.964580 6.122388 3.832685 1.092393 2.177951 3.348046 2.794187 5.785172 7.585853 3.001234 3.360728 6.937007 4.206803 5.010337 4.638741 4.382231 4.509885 5.730024 5.339898 6.509858 6.700317 6.572365 1.771655 0.000000 2.626048 6.435696 4.593561 8.395073 6.133642 7.460046 8.780252 4.852001 4.642500 6.476177 3.925920 7.324926 6.022411 5.873259 2.144052 1.095410 5.196508 2.172832 7.036856 8.517182 5.413087 6.164311 7.921210 2.754618 3.962834 5.192852 4.560439 3.888795 7.532872 6.519873 6.821330 6.207918 6.363575 2.505465 3.070583 0.000000 3.336638 6.283426 4.772478 9.077100 6.793573 8.237745 9.672830 5.728399 5.803635 6.953560 4.472035 8.035890 7.292178 6.014516 2.127082 1.095178 5.201292 2.167474 7.693550 9.422683 4.941402 5.667676 8.667047 2.786062 3.550342 6.189121 5.558892 5.266397 7.932922 7.155901 7.941989 7.580098 7.712412 2.464393 2.527311 1.758291 0.000000 3.423591 3.270366 4.286039 5.731576 3.922370 6.264488 8.385361 3.811194 3.539332 3.028731 3.629649 5.225958 4.618596 2.179896 4.029051 4.313007 1.078127 3.401469 6.598436 7.491559 2.256468 3.277615 7.903446 4.501986 5.135223 4.889269 2.566446 4.035874 3.876267 2.817276 4.614033 4.906049 5.562052 5.049633 3.734255 4.921517 5.131654 0.000000 3.338589 5.028472 4.785887 8.195106 6.013742 8.005027 9.848663 5.295898 5.138573 5.651840 4.314585 7.377957 6.565933 4.540745 2.785413 2.166190 3.363560 1.095262 7.833680 9.279163 3.172152 4.322493 9.033415 2.140411 2.646600 6.125731 4.459273 4.968884 6.582599 5.681510 6.976573 6.770163 7.294320 3.781807 2.585258 3.073239 2.506545 3.105471 0.000000 2.570753 5.157220 4.548814 7.375036 5.196173 7.145982 8.922348 4.274527 3.728111 4.992573 3.684878 6.538001 5.076548 4.289988 2.755044 2.149950 3.297165 1.095900 7.134577 8.304924 3.814732 4.901212 8.268697 2.133940 3.214718 5.063953 3.074835 3.433819 6.035553 4.800643 5.621896 5.154986 5.808650 3.772633 3.071134 2.515718 3.057875 2.689614 1.759373 0.000000 4.066227 4.333950 2.325414 3.939687 2.908534 2.162637 3.327305 2.891455 4.386844 4.175412 2.839633 2.873938 5.039295 4.504657 4.778615 6.204003 5.445198 6.932136 1.077090 3.248096 5.838741 5.201826 2.245439 8.349370 9.440381 2.456452 5.040705 4.729806 4.509593 5.004975 5.122702 6.093083 4.798193 4.528949 4.850919 6.380066 6.853301 6.049249 7.038674 6.522474 0.000000 6.854063 6.691803 5.967258 2.722869 3.973610 2.146913 2.136253 4.550381 5.201297 5.045390 5.775943 2.740744 4.508823 6.336260 8.096534 9.230325 7.484509 9.555932 3.250026 1.078326 8.446888 7.974185 3.198462 10.803135 11.963464 3.988820 6.001560 5.840022 4.914630 5.330833 4.120171 5.393263 3.892831 8.126708 8.313714 9.170987 10.143641 7.769156 9.812776 8.751458 4.222987 0.000000 4.336313 3.272152 4.577157 7.333905 5.521032 7.628542 9.692376 5.468954 5.756417 4.744260 4.555149 6.766831 7.052903 3.288629 4.017447 4.354170 2.258942 3.681523 7.571406 8.990562 1.078151 2.180585 8.903520 4.782981 4.969627 6.440606 5.003713 6.075455 5.335609 5.049688 7.064058 7.491705 7.847691 4.901178 3.135595 5.365615 4.631071 2.744644 2.707570 3.791055 6.722395 9.474138 0.000000 5.030999 2.071292 3.916796 6.384155 5.032695 6.621881 8.561948 5.445237 6.362786 4.478572 4.535042 5.911067 7.522161 3.189271 4.825324 5.847833 3.299920 5.769650 6.418188 7.968050 2.241864 1.076853 7.700987 7.116293 7.504639 6.220696 5.946620 6.885537 4.659289 5.281075 7.330775 8.272548 8.099351 5.292722 3.813704 6.799656 6.098174 4.331143 4.989173 5.774538 5.524065 8.540395 2.743890 0.000000 6.280890 7.058133 4.917833 5.445131 5.195272 3.246798 2.152818 5.052317 6.268474 6.606340 5.276730 4.621834 6.490158 7.191198 6.956799 8.261507 8.145696 9.204871 2.196855 3.165179 8.592232 7.945067 1.078838 10.506620 11.693468 4.148766 7.175925 6.401844 6.813893 7.294235 6.665919 7.470773 5.806026 6.427808 7.253029 8.170490 8.851589 8.648868 9.483998 8.802329 2.764815 4.184380 9.447656 8.178740 0.000000 4.526082 7.639513 6.661261 9.758723 7.577841 9.305732 10.830909 6.456551 5.726699 7.499524 5.835691 8.867147 6.903409 6.835615 4.268165 2.859315 5.783741 2.204533 9.169095 10.357163 6.082148 7.220586 10.145628 1.089544 2.089683 7.027298 5.244783 5.067803 8.556036 7.218458 7.645379 6.712861 7.504823 4.970172 4.817354 2.644927 3.203380 5.109665 3.091977 2.548686 8.575691 10.825057 5.747484 7.971211 10.537684 0.000000 6.400220 8.672085 8.289153 11.446506 9.299008 11.249330 12.941651 8.382911 7.726586 8.925892 7.632179 10.652284 8.913864 8.004225 5.862790 4.472236 6.734461 3.503628 11.125571 12.398089 6.692480 7.949598 12.205045 2.113198 1.084175 9.097830 7.033871 7.247972 9.894602 8.645379 9.504220 8.699106 9.646310 6.618809 6.047777 4.674299 4.369333 6.087668 3.727933 4.124058 10.426730 12.850313 6.008555 8.574539 12.605973 2.430459 0.000000 5.663174 7.238768 7.226855 10.487739 8.362976 10.413594 12.244735 7.635839 7.229289 7.858971 6.741067 9.735553 8.534999 6.742474 5.004851 3.896074 5.432427 2.781454 10.271038 11.660845 5.128888 6.367002 11.446808 2.112622 1.086374 8.456126 6.455472 6.950137 8.751186 7.721779 8.978276 8.507604 9.323342 5.852774 4.879693 4.513647 3.759210 4.972347 2.456637 3.529478 9.484051 12.145515 4.321224 6.912352 11.871236 3.069728 1.848327 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3829465 0.1316234 0.1213835 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= 1.64D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 4.32D-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= 1291 1289 1291 1291 1291 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26599361982 -1165.34036396614 -0.074370346321 -1165.34029418354 0.000069782606 -1165.34066707643 -0.000372892896 -1165.34075145563 -0.000084379192 -1165.34075852300 -0.000007067372 -1165.34075902280 -0.000000499806 -1165.34075907381 -0.000000051005 -1165.34075907983 -0.000000006017 -1165.34075908061 -0.000000000780 -1165.34075908055 0.000000000055 -1165.34075908 11 1.160149233166e+03 -7.351744349663e+03 2.708530499149e+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. PT21039.200S Tue Jan 18 18:26:56 2022 GINC-ESTREMERA PAULAPLA 18-Jan-2022 0 Single Point pefurazoate CONF803 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3407591 RMSD=5.298e-09 Dipole=-0.6236392,-2.3932222,1.4841862 Quadrupole=0.6611457,-5.3683419,4.7071963,-4.8093309,4.958207,9.1116075 PG=C01 [X(C18H23N3O4)] 0 0.7569413109 -1.7103222891 0.5211540874 0 -2.4617026933 0.0114915166 -1.4491411203 0 0.4788745043 -0.7937925377 -1.5144048252 0 -0.4804181055 3.8745524817 -0.6396952212 0 -0.1762709235 1.6542860565 -0.1682081556 0 1.4912333626 2.9160558561 -1.2886680437 0 3.3939471807 3.8459449999 -1.9699742702 0 0.7730347952 0.6786640628 0.3890506493 0 0.7294073197 0.6204550941 1.9264271478 0 -1.5937565276 1.5356814081 0.2337652651 0 0.626946065 -0.6780117064 -0.3227690259 0 0.2043008451 2.8722692799 -0.6747881725 0 0.9925623921 1.9875573093 2.5620377276 0 -2.1837087661 0.2197724982 -0.1283647834 0 0.6364923278 -3.0380232936 -0.0578996501 0 0.6294192456 -4.0341762243 1.0861283273 0 -2.5108182916 -0.8907814676 0.5903284817 0 -0.5784395219 -3.865372802 2.0244032425 0 2.1166142112 1.9794760292 -2.1121697159 0 2.3106970783 4.0274630823 -1.2649935072 0 -3.0140678984 -1.8508039085 -0.3480281606 0 -2.9548978398 -1.2491852071 -1.5661284443 0 3.277061727 2.5767550279 -2.5113903769 0 -0.5561337936 -4.8329223726 3.1720801807 0 -1.487784441 -5.7502377355 3.4218578642 0 1.7737018084 1.0152211033 0.1116346521 0 -0.2268291343 0.2121919447 2.2619577993 0 1.487333232 -0.0963021741 2.2478457721 0 -2.129454796 2.3413037979 -0.2652270301 0 -1.7045530779 1.6936772713 1.309742855 0 0.2341274008 2.7227185314 2.281432789 0 0.9961341612 1.9116712333 3.6517264912 0 1.9644618209 2.3837865664 2.2521888421 0 1.4764922727 -3.1974548076 -0.7378619397 0 -0.2879345874 -3.0718570462 -0.6389443639 0 1.5613158268 -3.9387633253 1.6539202105 0 0.6229367698 -5.0415218924 0.6564447678 0 -2.397638169 -1.015065848 1.6552701007 0 -1.5049851248 -3.982539006 1.4522285897 0 -0.5714750227 -2.8396662785 2.4102446015 0 1.6541505571 1.0342221946 -2.3418331738 0 2.0369996651 4.9098489435 -0.7088712623 0 -3.3754648131 -2.8452938241 -0.1411683172 0 -3.215679188 -1.564129992 -2.5623287275 0 4.0324847876 2.175893366 -3.1690660654 0 0.3079209309 -4.7633804181 3.8321406717 0 -1.411788064 -6.4248492895 4.2671743364 0 -2.3640199158 -5.8564390509 2.788500521