Gaussian 16 GINC-BELVIS27 PAULAPLA Optimization pefurazoate CONF595 water EM64L-G16RevC.01 15-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 92 92 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C18H23N3O4)] C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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-3057597/Gau-6442.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3057597/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF595/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF595 water 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 1.3164 1.4397 1.3534 1.351 1.2075 1.2155 1.4595 1.465 1.3452 1.4129 1.3784 1.3656 1.2983 1.3739 1.528 1.5263 1.0957 1.5207 1.0897 1.0906 1.4826 1.0885 1.0915 1.0916 1.0894 1.0897 1.3545 1.5137 1.0907 1.0892 1.5288 1.0926 1.0932 1.4283 1.0785 1.4947 1.0936 1.0943 1.3551 1.0762 1.0773 1.3517 1.0776 1.0779 1.0778 1.3278 1.087 1.0826 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.7057 107.6596 116.1188 115.5014 125.0222 123.4793 129.1934 106.7643 105.6846 114.228 108.2663 105.8578 116.1364 106.4249 105.0031 112.6067 111.3016 107.3244 110.041 108.7134 106.6036 112.7631 110.0918 108.4857 111.3398 108.0181 105.8416 124.5654 112.9897 122.3923 123.5564 118.789 117.6532 111.7033 112.3437 109.8725 108.0831 107.4007 107.2135 118.263 109.7173 132.0089 112.725 109.9895 104.3225 111.0436 110.5468 107.9126 113.6909 110.4912 106.3331 110.4314 109.2998 106.2398 106.4207 126.0854 127.4935 111.3973 109.7441 109.5451 110.0411 109.0561 106.9497 105.3026 122.5872 132.0811 111.5993 122.9638 125.3832 105.9722 127.5579 126.4699 110.2276 116.6313 133.1396 110.6291 121.819 127.5518 125.006 115.9642 119.0211 121.6091 121.7807 116.6101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -1.0828 -178.4912 82.7314 -41.7826 -157.2917 178.4928 -0.4559 0.5329 -179.8666 128.2133 -100.6983 11.459 -71.3908 59.6975 171.8549 -70.6719 164.3199 48.9303 131.0307 6.0225 -109.3671 -3.9299 175.6262 154.486 -25.9579 -34.4574 145.9647 135.7615 -43.8164 173.4712 -8.2747 1.3748 179.629 -172.4192 5.0438 -0.9295 176.5335 0.0747 -177.3145 0.8422 -179.0372 -53.5538 70.557 -173.1537 179.3134 -56.5758 59.7134 62.8727 -173.0165 -56.7273 -148.0995 34.4278 -18.0595 164.4678 99.1719 -78.3008 -54.269 67.385 -173.3545 -179.073 -57.4189 61.8415 64.5222 -173.8237 -54.5632 -69.2167 109.4514 55.109 -126.2229 170.9111 -10.4207 0.2113 179.9814 -178.5426 1.2276 59.3958 -65.4198 179.7065 -176.6701 58.5143 -56.3593 -56.9253 178.259 63.3854 178.3513 56.2314 -60.9042 -56.801 -178.9209 63.9435 59.7283 -62.3916 -179.5272 0.1111 -179.9476 -179.6547 0.2865 -115.047 63.8602 6.9011 -174.1916 123.9222 -57.1705 -1.3872 178.4835 -179.4052 0.4656 -0.3962 -179.9068 179.6617 0.1512 179.1851 -0.9477 0.3086 -179.8242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2264.2323762915 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.39D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 14 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00349 0.00398 0.00426 0.00527 0.00611 0.00781 0.00955 0.01139 0.01414 0.01445 0.01671 0.01756 0.01907 0.02012 0.02070 0.02241 0.02272 0.02340 0.02440 0.02468 0.02496 0.02585 0.02637 0.02644 0.03038 0.03045 0.03516 0.03573 0.03719 0.04217 0.04267 0.04549 0.04874 0.04936 0.05008 0.05225 0.05435 0.05528 0.05538 0.05606 0.05690 0.05742 0.06481 0.06686 0.07229 0.08332 0.08470 0.09310 0.10131 0.11721 0.12225 0.12255 0.12796 0.13869 0.13891 0.15367 0.15780 0.15968 0.15998 0.15999 0.15999 0.16000 0.16000 0.16001 0.16011 0.16032 0.16064 0.18686 0.21258 0.21696 0.21875 0.21992 0.22063 0.22184 0.22306 0.22729 0.23391 0.23705 0.24085 0.24329 0.24513 0.25032 0.25156 0.25532 0.25789 0.27889 0.29054 0.29464 0.30312 0.30875 0.31454 0.31986 0.32986 0.33331 0.34276 0.34309 0.34338 0.34410 0.34502 0.34581 0.34669 0.34707 0.34742 0.34811 0.34879 0.34963 0.35034 0.35143 0.35195 0.35464 0.35637 0.35742 0.36184 0.36245 0.36264 0.36289 0.36383 0.36483 0.38182 0.39293 0.39438 0.42239 0.44298 0.46721 0.47027 0.47833 0.50819 0.52383 0.53639 0.54426 0.55705 0.60057 0.61283 0.65182 0.65490 0.98121 0.99959 -1.14165381e-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 2.51574 2.76796 2.59808 2.58958 2.29784 2.32058 2.78104 2.80198 2.54825 2.70364 2.62624 2.60106 2.47861 2.62516 2.90848 2.89176 2.06734 2.88981 2.06109 2.06256 2.80944 2.05499 2.06344 2.06754 2.06452 2.06542 2.56992 2.87109 2.05985 2.05908 2.90548 2.06700 2.06966 2.71312 2.03897 2.83605 2.06969 2.07231 2.57334 2.03443 2.03503 2.56560 2.03879 2.03676 2.03759 2.51912 2.05933 2.05110 2.05429 2.06077 1.86966 2.02569 2.04409 2.19030 2.15654 2.25034 1.86455 1.84455 1.98815 1.91430 1.84348 2.01556 1.86636 1.81885 1.96252 1.91892 1.86530 1.92612 1.91770 1.87008 1.96688 1.90851 1.87751 1.94348 1.88811 1.87584 2.17140 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2.88982 2.06110 2.06257 2.80943 2.05500 2.06344 2.06755 2.06453 2.06543 2.56993 2.87106 2.05985 2.05908 2.90548 2.06700 2.06967 2.71314 2.03897 2.83606 2.06970 2.07231 2.57336 2.03443 2.03504 2.56561 2.03879 2.03676 2.03760 2.51913 2.05934 2.05111 2.05429 2.06078 1.86966 2.02570 2.04406 2.19032 2.15657 2.25030 1.86454 1.84456 1.98809 1.91430 1.84350 2.01561 1.86638 1.81883 1.96252 1.91894 1.86534 1.92609 1.91770 1.87005 1.96689 1.90850 1.87753 1.94345 1.88815 1.87580 2.17143 1.95281 2.15766 2.16491 2.06938 2.04883 1.94457 1.94639 1.91949 1.88192 1.88678 1.88248 2.05749 1.91346 2.31155 1.94552 1.89601 1.80711 1.95254 1.94677 1.90987 1.97441 1.91183 1.86825 1.92160 1.91590 1.86818 1.86337 2.19242 2.22736 1.95640 1.91517 1.89279 1.92346 1.90216 1.87161 1.84175 2.12178 2.31948 1.94468 2.13409 2.20402 1.85489 2.22428 2.20400 1.92336 2.02364 2.33617 1.92889 2.12351 2.23078 2.18633 2.01734 2.07944 2.12284 2.11972 2.04062 0.04807 -3.04080 1.39685 -0.76240 -2.79131 3.10181 -0.00501 0.00798 -3.13932 2.23479 -1.75885 0.19178 -1.12323 1.16632 3.11695 -1.16305 2.94875 0.91669 2.21552 0.04414 -1.98792 -0.13441 2.99473 2.76797 -0.38607 -0.64616 2.50718 2.30885 -0.82100 3.01410 -0.14501 0.02384 -3.13527 -2.99559 0.11742 -0.01620 3.09681 0.00156 -3.11006 0.01429 -3.12432 -0.87644 1.27710 -2.98210 -3.11526 -0.96172 1.06227 1.15326 -2.97638 -0.95239 -2.77561 0.41821 -0.50074 2.69308 1.54085 -1.54851 -0.96394 1.13986 -3.05574 -3.11348 -1.00968 1.07790 1.11131 -3.06808 -0.98049 -1.21592 1.88128 0.93614 -2.24985 2.99370 -0.19228 0.00037 3.13307 -3.09956 0.03313 1.03263 -1.11824 -3.13797 -3.12369 1.00863 -1.01110 -0.97793 -3.12881 1.13465 -3.11283 1.02722 -1.01200 -0.96736 -3.11050 1.13346 1.08496 -1.05818 -3.09740 0.00443 3.14138 -3.12803 0.00892 -2.08245 1.04609 0.05599 -3.09865 2.10537 -1.04928 -0.02382 3.11455 3.13815 -0.00666 -0.00767 3.14104 3.13850 0.00402 3.13571 -0.00870 0.00759 -3.13682 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.001628 0.000254 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.018678e-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 1.3313 1.4647 1.3748 1.3703 1.216 1.228 1.4717 1.4827 1.3485 1.4307 1.3897 1.3764 1.3116 1.3892 1.5391 1.5303 1.094 1.5292 1.0907 1.0915 1.4867 1.0875 1.0919 1.0941 1.0925 1.093 1.3599 1.5193 1.09 1.0896 1.5375 1.0938 1.0952 1.4357 1.079 1.5008 1.0952 1.0966 1.3618 1.0766 1.0769 1.3577 1.0789 1.0778 1.0782 1.3331 1.0898 1.0854 1.0871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 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108.9849 107.2354 105.5242 121.5686 132.8974 111.4222 122.2725 126.2825 106.2776 127.442 126.2798 110.2003 115.947 133.8516 110.5185 121.6681 127.8132 125.2673 115.5852 119.1434 121.6301 121.4508 116.9189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.7524 -174.2268 80.0398 -43.6754 -159.9236 177.7174 -0.2856 0.4579 -179.8709 128.051 -100.7677 10.9958 -64.3515 66.8298 178.5933 -66.6374 168.9498 52.5194 126.9426 2.5298 -113.9006 -7.7011 171.5777 158.5908 -22.1304 -37.0285 143.6519 132.2881 -47.0315 172.6978 -8.3036 1.3627 -179.6388 -171.6389 6.7244 -0.9266 177.4368 0.0898 -178.1935 0.8156 -179.0124 -50.2177 73.1723 -170.8616 -178.4936 -55.1036 60.8625 66.0755 -170.5345 -54.5684 -159.0376 23.9554 -28.6944 154.2986 88.2785 -88.7285 -55.2218 65.3159 -175.0732 -178.3811 -57.8435 61.7674 63.6783 -175.784 -56.1731 -69.6615 107.7893 53.6433 -128.9059 171.5354 -11.0137 0.0187 179.5143 -177.5891 1.9065 59.156 -64.0774 -179.8012 -178.9831 57.7835 -57.9403 -56.041 -179.2744 65.0017 -178.3535 58.8523 -57.9864 -55.4299 -178.2242 64.9371 62.1612 -60.6331 -177.4718 0.2567 179.9894 -179.2256 0.5071 -119.3295 59.9262 3.196 -177.5483 120.616 -60.1283 -1.361 178.4537 179.8038 -0.3816 -0.4415 179.9686 179.8217 0.2318 179.6668 -0.4951 0.4354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0543954271 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 6.223287 0.000000 2.234910 5.559566 0.000000 3.314707 4.994554 3.025801 0.000000 3.532821 3.056268 2.747652 2.257124 0.000000 5.197454 3.967230 4.144541 2.264468 2.360148 0.000000 7.382126 4.443177 6.240128 4.374484 4.249467 2.203620 0.000000 2.373234 3.850156 2.400528 2.664060 1.459454 3.674577 5.657060 0.000000 2.748261 4.231799 3.703802 3.063487 2.509002 4.333596 6.178174 1.528005 0.000000 4.586842 2.435166 3.327646 3.581343 1.465005 2.895029 4.263669 2.481690 3.660646 0.000000 1.316432 5.218836 1.207519 2.703446 2.419945 4.184933 6.342067 1.526338 2.592155 3.348114 0.000000 3.812062 3.910916 3.044784 1.215466 1.345230 1.412923 3.572829 2.372800 3.072754 2.493574 2.852112 0.000000 4.248407 3.412599 4.923352 3.967755 2.979000 4.590141 6.011174 2.536511 1.520731 3.794504 3.930848 3.652223 0.000000 5.393297 1.353406 4.530334 4.670652 2.454603 3.935834 4.887038 3.096590 3.878681 1.482584 4.307193 3.599977 3.482991 0.000000 1.439731 7.551197 2.706460 4.190777 4.737413 6.140805 8.343011 3.727960 4.171353 5.702386 2.372023 4.843011 5.680196 6.642083 0.000000 2.459255 8.140114 3.250162 5.459896 5.549980 7.190884 9.366521 4.464438 5.065110 6.233188 3.151691 5.910656 6.487958 7.070344 1.513710 0.000000 5.843970 2.214383 5.141213 5.776415 3.532861 5.266329 6.207066 3.732703 4.425825 2.592456 4.877887 4.799323 3.962053 1.354542 7.062585 7.243274 0.000000 3.005836 8.366282 4.277946 6.300135 6.121756 8.041352 10.200266 4.818922 5.126655 6.772940 3.860466 6.684370 6.414082 7.329205 2.547167 1.528763 7.275482 0.000000 5.919685 5.264114 4.726226 2.836731 3.583160 1.378407 2.244069 4.797109 5.481522 4.060480 4.979202 2.458671 5.877094 5.212792 6.624887 7.727147 6.533205 8.756743 0.000000 6.277440 3.376135 5.262604 3.472361 3.021854 1.365638 1.298316 4.416893 4.930431 3.135967 5.234063 2.509985 4.761155 3.748280 7.340736 8.332815 5.093675 9.065799 2.202470 0.000000 6.912158 2.217007 6.437125 6.655255 4.500044 6.003079 6.611429 4.728588 5.058092 3.697781 6.043206 5.668954 4.177347 2.229059 8.214092 8.456270 1.428313 8.355861 7.311522 5.559458 0.000000 7.061941 1.351003 6.589790 6.202997 4.227214 5.306033 5.637824 4.736274 4.915978 3.577846 6.161728 5.180951 3.842981 2.183181 8.423766 8.891213 2.220299 8.915291 6.604362 4.648638 1.351711 0.000000 7.192769 5.455845 5.957110 4.067177 4.500130 2.173092 1.373893 5.840093 6.458280 4.708656 6.206448 3.533512 6.595022 5.649531 7.958583 9.034952 6.987197 10.030362 1.355130 2.130175 7.591794 6.735590 0.000000 4.391991 9.272491 5.264784 7.620135 7.226732 9.210149 11.328611 5.975860 6.409447 7.659997 5.049443 7.898539 7.594792 8.140852 3.861310 2.497752 7.896986 1.494748 9.923066 10.198776 8.992953 9.722192 11.174602 0.000000 5.504515 10.539766 6.522936 8.779745 8.504162 10.464352 12.603431 7.218847 7.525113 8.977902 6.286712 9.135278 8.700050 9.430652 4.836437 3.526958 9.145374 2.504889 11.147355 11.474464 10.190683 10.944440 12.419993 1.327804 0.000000 2.898140 3.659606 2.785371 3.719102 2.050482 4.409469 6.230775 1.095696 2.117110 2.429374 2.096695 3.253475 2.756435 2.687746 4.178047 4.566147 2.955730 4.708428 5.588323 4.972263 4.037294 4.330165 6.541658 5.669141 6.935702 0.000000 2.804109 4.876462 3.925654 2.565228 2.875235 4.175339 6.046679 2.175330 1.089717 4.239854 2.848902 2.941837 2.153115 4.657912 4.092534 5.241721 5.376267 5.452075 5.161266 4.893763 5.984721 5.675963 6.181562 6.846900 7.904230 3.040220 0.000000 2.552380 5.026723 3.998911 3.913710 3.408457 5.366358 7.256219 2.125258 1.090614 4.432351 2.810504 4.049128 2.136889 4.557169 3.892640 4.610500 4.835944 4.390731 6.474500 6.003278 5.464712 5.533656 7.503737 5.655529 6.694464 2.380059 1.748177 0.000000 5.364393 2.722962 3.856289 3.785998 2.104004 2.463512 3.461660 3.391088 4.526875 1.088547 4.088294 2.614553 4.607862 2.134843 6.380206 6.973604 3.317315 7.659093 3.453563 2.529291 4.277360 3.960006 3.904621 8.542028 9.864807 3.491067 4.944260 5.386583 0.000000 4.389443 3.316407 2.854495 4.033905 2.086023 3.658110 5.125838 2.650736 4.056332 1.091455 3.121600 3.116702 4.435173 2.095325 5.344421 5.646425 2.733205 6.221443 4.649675 4.085960 4.069974 4.274089 5.402123 6.962059 8.289422 2.358264 4.706052 4.632523 1.739213 0.000000 4.638559 3.023199 5.125215 4.704249 3.231342 5.085491 6.406128 2.767042 2.175318 3.650083 4.214936 4.201608 1.091611 2.988175 6.064980 6.648946 3.139064 6.454156 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5.849324 6.685111 7.665387 7.132897 8.733427 1.076573 3.244270 8.016628 7.400480 2.238125 9.793072 11.072736 5.870482 5.260195 6.638360 4.061440 5.004496 6.790440 5.497250 6.931125 6.059402 7.336950 7.256760 8.259332 7.547049 9.285076 8.357997 0.000000 6.472862 2.356823 5.612036 3.896241 2.971666 2.153399 2.133489 4.236799 4.557986 2.916331 5.403800 2.860140 3.946468 3.055959 7.747097 8.482284 4.341282 8.905349 3.249461 1.076894 4.593887 3.574788 3.204111 9.838714 11.126062 4.595343 4.755435 5.589157 2.527529 3.984490 4.125790 2.975722 4.727007 7.704853 8.383542 8.040865 9.438811 5.228836 9.519268 8.085803 4.224421 0.000000 7.422676 3.277890 7.338715 7.648256 5.526151 7.055912 7.614175 5.539431 5.783999 4.740703 6.790603 6.696515 4.938480 3.290869 8.671805 8.616465 2.260246 8.133841 8.378811 6.576274 1.078881 2.177311 8.641500 8.430672 9.416813 4.718049 6.794490 5.961492 5.345137 5.009870 3.886416 5.129932 5.502704 9.240906 9.260575 8.180070 9.679916 2.750252 8.801656 7.098707 9.090168 5.628204 0.000000 7.777658 2.081342 7.564143 6.752829 5.031675 5.740551 5.741898 5.519751 5.479110 4.505266 7.002040 5.774995 4.213526 3.203154 9.186925 9.558600 3.306018 9.368461 6.999938 4.878505 2.243305 1.077809 6.969696 10.021274 11.136913 5.174927 6.210365 6.047541 4.759306 5.297023 3.539150 3.864025 4.675955 9.567960 9.726456 9.175089 10.642683 4.338766 9.952596 8.325573 7.894726 3.809364 2.744320 0.000000 8.462728 6.404281 6.996796 5.008397 5.580052 3.245623 2.159905 6.937522 7.488023 5.737850 7.353722 4.583790 7.464742 6.659933 9.288484 10.192781 7.996532 11.140359 2.194859 3.176404 8.566210 7.671052 1.078248 12.125297 13.440623 7.628981 7.186041 8.552822 4.864020 6.397931 7.956770 6.516085 8.165214 8.747495 9.956133 9.690291 10.863378 8.631042 11.750475 10.629339 2.756356 4.190186 9.621584 7.889817 0.000000 4.609908 8.340846 5.002381 7.815303 6.741185 8.901958 10.856416 5.701135 6.516872 6.773866 4.925385 7.710476 7.570788 7.082658 4.257715 2.844853 6.604554 2.202825 9.747713 9.705970 7.734178 8.661951 10.874504 1.089753 2.092737 5.118146 7.136315 5.955761 7.656137 5.923530 7.258438 8.292331 8.207374 4.945732 4.803952 2.622152 3.202669 5.713041 3.092269 2.538960 9.567518 9.519419 7.980815 9.676325 11.788634 0.000000 6.460370 10.545705 7.249036 9.955288 9.034697 11.228590 13.224788 7.865299 8.426088 9.146759 7.075961 9.973594 9.469503 9.344926 5.862286 4.465322 8.738541 3.505227 12.072487 12.047668 9.714524 10.722350 13.235832 2.114888 1.085398 7.299958 8.994264 7.668895 10.062178 8.333070 9.151995 10.313095 9.932533 6.611948 6.043313 4.656932 4.372123 7.829483 3.732489 4.119284 11.841046 11.824081 9.789845 11.689873 14.152811 2.433155 0.000000 5.691299 10.495413 6.971312 9.348743 8.752128 10.916025 13.011919 7.434891 7.721139 9.155586 6.600977 9.561435 8.855759 9.402746 5.010585 3.894824 8.943067 2.782810 11.753395 11.806540 9.868992 10.729548 12.980308 2.114481 1.087081 7.047318 8.144833 6.855730 10.116751 8.484862 8.702598 9.760299 9.169486 5.859760 4.881028 4.504840 3.761645 8.181254 2.460080 3.528455 11.473115 11.603063 10.018362 11.635026 13.911653 3.072602 1.851540 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3199193 0.1273309 0.1025629 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= 700 700 700 700 700 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 2253.0094699197 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 -0.0548181152 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2247.8210220302 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 -0.0546241991 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2254.8207219570 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 -0.0547029579 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2258.2627211454 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 -0.0551448779 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2257.6798949197 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 -0.0550656538 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2256.5542087885 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 -0.0548867584 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2256.9081273356 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 -0.0549630746 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2256.5566368054 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 -0.0549341862 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2256.5520867718 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 -0.0549525726 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2256.4385735598 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 -0.0549440889 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2256.4727359818 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 -0.0549547628 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2256.4197352765 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 -0.0549488715 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2256.3899068825 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 -0.0549480961 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.48D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 698 696 696 697 698 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.60043937634 -1164.83209406455 -0.231654688213 -1165.20538205321 -0.373287988661 -1165.26512345493 -0.059741401716 -1165.27691801221 -0.011794557289 -1165.27750634097 -0.000588328755 -1165.27756694461 -0.000060603641 -1165.27757280978 -0.000005865170 -1165.27757316719 -0.000000357407 -1165.27757325836 -0.000000091171 -1165.27757326161 -0.000000003251 -1165.27757326247 -0.000000000863 -1165.27757326247 -0.000000000001 -1165.27757326260 -0.000000000125 -1165.27757326242 0.000000000180 -1165.27757326 15 1.161091383339e+03 -7.245427702819e+03 2.654864465060e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773837488 LenY= 3773328406 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. 1.83978844e+00 2.21132265e+00 -1.14731533e-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 -0.004040259 -0.005986725 -0.009354589 0.009524597 0.010464836 -0.011881064 0.007994606 0.006530772 0.013187817 0.014624016 -0.010204648 -0.009321556 0.000684850 0.001213773 -0.001241552 -0.000627178 -0.001915398 0.000899990 -0.004540551 0.014682084 -0.003465753 -0.004413625 -0.006413978 0.001319069 0.000170732 -0.003176168 -0.003184461 -0.002636120 0.005737135 0.007348695 -0.008667857 0.000535970 -0.004143584 -0.008143545 0.003831076 0.004244867 -0.003586064 0.001266216 -0.002453879 0.008061492 -0.003758906 0.009462135 0.011166973 -0.005111966 0.002307395 0.001714396 0.001022276 0.002701728 -0.001731509 -0.005199478 0.006085451 -0.001558866 -0.001351227 -0.001596295 0.010469300 -0.000154307 0.002387454 -0.016184591 -0.005821498 -0.002298165 -0.006207817 -0.003646899 0.003239251 -0.013283830 0.002607017 -0.006915762 0.010990533 0.008208956 0.000721108 -0.001804223 0.001681482 0.000452954 0.000398082 -0.004720699 0.001305348 0.001499429 0.000132313 0.000269160 0.001929405 0.001195240 0.000849489 0.001048009 -0.001274120 0.001358410 -0.000455429 0.000185920 -0.001910028 0.000248165 -0.001834072 0.000008834 -0.001037516 0.000496830 0.001694130 0.000798731 0.002221809 0.000892839 -0.000322031 -0.001265014 -0.002225667 -0.001521986 0.002297173 -0.000108530 -0.001011437 -0.000593482 -0.001362956 -0.001251643 0.001517758 -0.000316140 0.001374275 -0.001009804 0.000424553 0.000545951 -0.000277867 0.000087809 0.000792355 -0.000674217 -0.000861971 -0.000736643 0.001810897 -0.000536542 -0.000512926 -0.001408041 -0.000197256 0.000080542 -0.001973108 0.001059103 -0.000814396 -0.000311625 0.000017243 0.000678949 0.000300439 -0.000318433 0.000406435 0.000429381 0.000052790 -0.000495685 0.001310159 0.001203278 -0.000406352 -0.000948643 0.001803563 0.000790256 -0.000647623 -0.001690281 0.016184591 0.004738095 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.28217000767 -1165.28217162141 -0.000001613735 -1165.28217162672 -0.000000005311 -1165.28217164674 -0.000000020024 -1165.28217164762 -0.000000000878 -1165.28217164776 -0.000000000145 -1165.28217164772 0.000000000049 -1165.28217164769 0.000000000030 -1165.28217164779 -0.000000000103 -1165.28217165 9 1.160416205957e+03 -7.229165515978e+03 2.647115825409e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773837488 LenY= 3773328406 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) PT155631S Sat Jan 15 11:44:59 2022 2.39022167e+00 2.22189460e+00 -7.40606061e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2821716 1.209E-9 7.167E-6 11.3976317,-10.2640111,-1.1336206,-2.1276702,1.5843935,6.5533451 C01 [X(C18H23N3O4)] -1.7157762 -2.5217514 1.1629025 -0.000010145 0.000026940 -0.000003578 0.000004196 -0.000001211 0.000001739 -0.000005152 0.000007442 -0.000002620 0.000020664 -0.000021855 -0.000005576 0.000000578 -0.000000161 -0.000005859 0.000004675 -0.000004719 0.000016825 -0.000005904 0.000000831 -0.000005703 0.000000176 -0.000001433 -0.000001785 0.000004125 0.000007887 0.000016234 -0.000003264 -0.000014247 0.000002713 0.000009319 -0.000023777 -0.000001124 -0.000026908 0.000011102 -0.000008995 0.000003454 0.000000319 0.000005503 0.000005925 0.000013532 -0.000017493 0.000002975 -0.000013307 0.000023339 -0.000004946 0.000005357 -0.000013713 0.000001109 -0.000003273 0.000013212 0.000001737 0.000003006 -0.000000529 0.000007718 -0.000008251 -0.000002226 -0.000005558 -0.000008441 -0.000000017 -0.000007306 -0.000007152 -0.000000686 -0.000003077 0.000006873 -0.000007537 0.000008667 0.000014776 -0.000001003 -0.000004093 0.000001400 0.000003458 0.000000795 0.000000088 0.000002748 0.000001188 -0.000002284 0.000001064 0.000002285 -0.000002272 -0.000004944 -0.000000256 -0.000003942 -0.000003612 0.000000409 0.000006168 0.000000259 0.000002507 0.000006673 0.000002633 -0.000002949 -0.000000206 -0.000000707 0.000000367 0.000003278 -0.000001872 -0.000000333 -0.000000877 -0.000004818 0.000001007 0.000001179 -0.000002650 -0.000001220 -0.000003183 -0.000000051 0.000000374 -0.000001300 0.000003786 0.000004253 -0.000000861 0.000005988 -0.000000584 -0.000001055 -0.000002860 -0.000001653 -0.000001145 -0.000000494 -0.000001386 0.000001010 -0.000000158 0.000001522 0.000001744 0.000000013 -0.000000992 0.000003663 -0.000001902 -0.000000148 0.000001227 -0.000000788 0.000001505 0.000000745 -0.000002792 0.000001509 -0.000000492 -0.000000027 -0.000003638 0.000001294 0.000001926 -0.000001447 0.000000318 0.000003606 -0.000002080 -0.000001407 0.000001072 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-BELVIS27 PAULAPLA Optimization pefurazoate CONF595 water 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 CONF595 water 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/water/CONF595/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 1.3313 1.4647 1.3748 1.3703 1.216 1.228 1.4717 1.4827 1.3485 1.4307 1.3897 1.3764 1.3116 1.3892 1.5391 1.5303 1.094 1.5292 1.0907 1.0915 1.4867 1.0875 1.0919 1.0941 1.0925 1.093 1.3599 1.5193 1.09 1.0896 1.5375 1.0938 1.0952 1.4357 1.079 1.5008 1.0952 1.0966 1.3618 1.0766 1.0769 1.3577 1.0789 1.0778 1.0782 1.3331 1.0898 1.0854 1.0871 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.0732 107.1239 116.0634 117.1176 125.4949 123.5608 128.9347 106.8307 105.6847 113.9126 109.6813 105.6236 115.4833 106.9345 104.2122 112.4444 109.9461 106.8737 110.3586 109.8763 107.1478 112.6937 109.3494 107.5735 111.3533 108.1809 107.4775 124.4121 111.8875 123.6272 124.0416 118.5652 117.3894 111.4144 111.5192 109.9783 107.826 108.105 107.8591 117.8835 109.6328 132.4444 111.4693 108.6346 103.5402 111.8712 111.542 109.4276 113.1247 109.539 107.0436 110.099 109.7738 107.0406 106.7634 125.6162 127.6183 112.0945 109.7317 108.4477 110.2058 108.9849 107.2354 105.5242 121.5686 132.8974 111.4222 122.2725 126.2825 106.2776 127.442 126.2798 110.2003 115.947 133.8516 110.5185 121.6681 127.8132 125.2673 115.5852 119.1434 121.6301 121.4508 116.9189 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2.7524 -174.2268 80.0398 -43.6754 -159.9236 177.7174 -0.2856 0.4579 -179.8709 128.051 -100.7677 10.9958 -64.3515 66.8298 178.5933 -66.6374 168.9498 52.5194 126.9426 2.5298 -113.9006 -7.7011 171.5777 158.5908 -22.1304 -37.0285 143.6519 132.2881 -47.0315 172.6978 -8.3036 1.3627 -179.6388 -171.6389 6.7244 -0.9266 177.4368 0.0898 -178.1935 0.8156 -179.0124 -50.2177 73.1723 -170.8616 -178.4936 -55.1036 60.8625 66.0755 -170.5345 -54.5684 -159.0376 23.9554 -28.6944 154.2986 88.2785 -88.7285 -55.2218 65.3159 -175.0732 -178.3811 -57.8435 61.7674 63.6783 -175.784 -56.1731 -69.6615 107.7893 53.6433 -128.9059 171.5354 -11.0137 0.0187 179.5143 -177.5891 1.9065 59.156 -64.0774 -179.8012 -178.9831 57.7835 -57.9403 -56.041 -179.2744 65.0017 -178.3535 58.8523 -57.9864 -55.4299 -178.2242 64.9371 62.1612 -60.6331 -177.4718 0.2567 179.9894 -179.2256 0.5071 -119.3295 59.9262 3.196 -177.5483 120.616 -60.1283 -1.361 178.4537 179.8038 -0.3816 -0.4415 179.9686 179.8217 0.2318 179.6668 -0.4951 0.4354 -179.7265 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00214 0.00218 0.00237 0.00285 0.00298 0.00324 0.00375 0.00490 0.00559 0.00729 0.00857 0.01073 0.01167 0.01244 0.01461 0.01516 0.01949 0.02062 0.02147 0.02329 0.02345 0.02614 0.03128 0.03405 0.03469 0.03764 0.03812 0.03878 0.03934 0.04128 0.04173 0.04325 0.04514 0.04537 0.04542 0.04614 0.04911 0.05138 0.05266 0.05488 0.05845 0.05980 0.06083 0.06241 0.06523 0.06915 0.07105 0.07116 0.07781 0.08758 0.08904 0.09404 0.09895 0.09905 0.10150 0.10311 0.10602 0.10710 0.10955 0.11328 0.12111 0.12259 0.12502 0.13186 0.13439 0.13557 0.14342 0.15422 0.16050 0.16559 0.16731 0.17732 0.18041 0.19880 0.20282 0.20536 0.20866 0.21238 0.21885 0.22511 0.22875 0.23324 0.23671 0.24027 0.24247 0.25201 0.25929 0.26165 0.27485 0.28853 0.29383 0.29539 0.31039 0.31303 0.31371 0.32288 0.32488 0.32609 0.32772 0.33031 0.33140 0.33313 0.33431 0.33517 0.33810 0.33836 0.33994 0.34030 0.34175 0.34477 0.34499 0.34574 0.35067 0.35122 0.35496 0.35599 0.36735 0.37023 0.37214 0.37400 0.37537 0.37612 0.37744 0.37920 0.39805 0.41242 0.42224 0.42288 0.45943 0.46494 0.47006 0.48377 0.54141 0.57349 0.61599 0.66427 0.75871 0.80046 Angle between quadratic step and forces= 76.93 degrees. 1 2 0.00040576 0.00000010 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.51574 2.76796 2.59808 2.58958 2.29784 2.32058 2.78104 2.80198 2.54825 2.70364 2.62624 2.60106 2.47861 2.62516 2.90848 2.89176 2.06734 2.88981 2.06109 2.06256 2.80944 2.05499 2.06344 2.06754 2.06452 2.06542 2.56992 2.87109 2.05985 2.05908 2.90548 2.06700 2.06966 2.71312 2.03897 2.83605 2.06969 2.07231 2.57334 2.03443 2.03503 2.56560 2.03879 2.03676 2.03759 2.51912 2.05933 2.05110 2.05429 2.06077 1.86966 2.02569 2.04409 2.19030 2.15654 2.25034 1.86455 1.84455 1.98815 1.91430 1.84348 2.01556 1.86636 1.81885 1.96252 1.91892 1.86530 1.92612 1.91770 1.87008 1.96688 1.90851 1.87751 1.94348 1.88811 1.87584 2.17140 1.95281 2.15770 2.16493 2.06935 2.04883 1.94455 1.94638 1.91948 1.88192 1.88679 1.88250 2.05746 1.91345 2.31159 1.94551 1.89603 1.80712 1.95252 1.94678 1.90987 1.97440 1.91182 1.86826 1.92159 1.91591 1.86821 1.86337 2.19242 2.22736 1.95642 1.91518 1.89277 1.92345 1.90215 1.87161 1.84175 2.12177 2.31950 1.94468 2.13406 2.20405 1.85489 2.22428 2.20400 1.92336 2.02366 2.33615 1.92891 2.12351 2.23076 2.18633 2.01734 2.07945 2.12285 2.11972 2.04062 0.04804 -3.04083 1.39696 -0.76228 -2.79119 3.10175 -0.00499 0.00799 -3.13934 2.23491 -1.75873 0.19191 -1.12315 1.16640 3.11704 -1.16304 2.94873 0.91664 2.21557 0.04415 -1.98794 -0.13441 2.99460 2.76793 -0.38625 -0.64627 2.50720 2.30886 -0.82085 3.01415 -0.14493 0.02378 -3.13529 -2.99566 0.11736 -0.01617 3.09686 0.00157 -3.11006 0.01424 -3.12436 -0.87646 1.27710 -2.98210 -3.11530 -0.96174 1.06225 1.15324 -2.97639 -0.95240 -2.77573 0.41810 -0.50081 2.69302 1.54075 -1.54860 -0.96380 1.13998 -3.05560 -3.11334 -1.00956 1.07805 1.11140 -3.06801 -0.98041 -1.21582 1.88128 0.93625 -2.24983 2.99386 -0.19223 0.00033 3.13312 -3.09951 0.03327 1.03247 -1.11836 -3.13812 -3.12384 1.00851 -1.01125 -0.97810 -3.12893 1.13449 -3.11286 1.02717 -1.01205 -0.96743 -3.11060 1.13337 1.08492 -1.05825 -3.09747 0.00448 3.14141 -3.12808 0.00885 -2.08269 1.04591 0.05578 -3.09880 2.10515 -1.04944 -0.02375 3.11460 3.13817 -0.00666 -0.00771 3.14104 3.13848 0.00405 3.13578 -0.00864 0.00760 -3.13682 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00008 -0.00002 0.00002 0.00001 0.00004 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00000 0.00002 -0.00004 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00002 -0.00005 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00000 0.00002 0.00001 -0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00003 0.00001 0.00004 -0.00008 -0.00001 0.00001 -0.00006 -0.00001 0.00003 0.00003 0.00004 -0.00002 0.00001 0.00002 0.00006 -0.00003 -0.00001 -0.00004 -0.00000 -0.00001 0.00003 -0.00004 0.00006 -0.00004 0.00005 0.00001 -0.00006 -0.00003 0.00004 -0.00001 0.00003 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00004 0.00002 -0.00004 -0.00003 0.00006 -0.00001 -0.00000 0.00001 0.00004 -0.00000 0.00001 -0.00001 -0.00005 -0.00001 0.00001 -0.00000 -0.00004 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00010 0.00010 -0.00015 -0.00021 -0.00017 -0.00002 -0.00002 -0.00000 0.00001 -0.00020 -0.00022 -0.00023 -0.00014 -0.00017 -0.00017 0.00003 0.00008 0.00011 -0.00003 0.00003 0.00006 0.00002 0.00016 0.00008 0.00022 0.00013 0.00000 -0.00018 -0.00031 -0.00022 -0.00026 0.00005 0.00000 0.00023 0.00024 -0.00004 -0.00003 0.00001 0.00000 0.00002 0.00004 0.00005 0.00003 0.00002 0.00010 0.00007 0.00007 0.00008 0.00006 0.00005 0.00021 0.00021 0.00014 0.00014 0.00019 0.00019 -0.00017 -0.00014 -0.00017 -0.00018 -0.00015 -0.00018 -0.00010 -0.00008 -0.00010 -0.00022 -0.00022 -0.00026 -0.00026 -0.00030 -0.00030 0.00003 -0.00007 0.00003 -0.00007 0.00019 0.00014 0.00018 0.00019 0.00015 0.00018 0.00022 0.00018 0.00022 -0.00001 0.00002 0.00002 0.00005 0.00008 0.00008 -0.00000 0.00003 0.00003 -0.00003 0.00001 0.00007 0.00011 0.00067 0.00056 0.00063 0.00052 0.00065 0.00055 -0.00004 -0.00006 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00012 -0.00013 -0.00001 -0.00002 -0.00006 0.00008 -0.00002 0.00002 0.00001 0.00004 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00000 0.00002 -0.00004 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00002 -0.00005 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00000 0.00002 0.00001 -0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00003 0.00001 0.00004 -0.00008 -0.00001 0.00001 -0.00006 -0.00001 0.00003 0.00003 0.00004 -0.00002 0.00001 0.00002 0.00006 -0.00003 -0.00001 -0.00004 -0.00000 -0.00001 0.00003 -0.00004 0.00006 -0.00004 0.00005 0.00001 -0.00006 -0.00003 0.00004 -0.00001 0.00003 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00004 0.00002 -0.00004 -0.00003 0.00006 -0.00001 -0.00000 0.00001 0.00004 -0.00000 0.00001 -0.00001 -0.00005 -0.00001 0.00001 -0.00000 -0.00004 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00010 0.00010 -0.00015 -0.00021 -0.00017 -0.00002 -0.00002 -0.00000 0.00001 -0.00020 -0.00022 -0.00023 -0.00014 -0.00017 -0.00017 0.00003 0.00008 0.00011 -0.00003 0.00003 0.00006 0.00002 0.00016 0.00008 0.00022 0.00013 0.00000 -0.00018 -0.00031 -0.00022 -0.00026 0.00005 0.00000 0.00023 0.00024 -0.00004 -0.00003 0.00001 0.00000 0.00002 0.00004 0.00005 0.00003 0.00002 0.00010 0.00007 0.00007 0.00008 0.00006 0.00005 0.00021 0.00021 0.00014 0.00014 0.00019 0.00019 -0.00017 -0.00014 -0.00017 -0.00018 -0.00015 -0.00018 -0.00010 -0.00008 -0.00010 -0.00022 -0.00022 -0.00026 -0.00026 -0.00030 -0.00030 0.00003 -0.00007 0.00003 -0.00007 0.00019 0.00014 0.00018 0.00019 0.00015 0.00018 0.00022 0.00018 0.00022 -0.00001 0.00002 0.00002 0.00005 0.00008 0.00008 -0.00000 0.00003 0.00003 -0.00003 0.00001 0.00007 0.00011 0.00067 0.00056 0.00063 0.00052 0.00065 0.00055 -0.00004 -0.00006 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00012 -0.00013 -0.00001 -0.00002 2.51567 2.76804 2.59806 2.58959 2.29785 2.32063 2.78104 2.80199 2.54824 2.70364 2.62626 2.60108 2.47861 2.62518 2.90844 2.89177 2.06734 2.88983 2.06110 2.06257 2.80944 2.05501 2.06344 2.06755 2.06453 2.06544 2.56994 2.87103 2.05986 2.05908 2.90549 2.06700 2.06968 2.71314 2.03896 2.83607 2.06970 2.07231 2.57337 2.03443 2.03504 2.56562 2.03879 2.03676 2.03759 2.51913 2.05934 2.05111 2.05429 2.06077 1.86967 2.02572 2.04405 2.19031 2.15659 2.25026 1.86454 1.84455 1.98809 1.91429 1.84351 2.01559 1.86640 1.81883 1.96254 1.91894 1.86535 1.92609 1.91769 1.87004 1.96687 1.90850 1.87754 1.94344 1.88817 1.87580 2.17145 1.95282 2.15764 2.16490 2.06940 2.04882 1.94458 1.94639 1.91948 1.88192 1.88678 1.88247 2.05748 1.91346 2.31156 1.94552 1.89599 1.80709 1.95258 1.94677 1.90987 1.97440 1.91185 1.86826 1.92160 1.91591 1.86816 1.86336 2.19243 2.22735 1.95638 1.91516 1.89278 1.92346 1.90218 1.87162 1.84175 2.12179 2.31947 1.94469 2.13409 2.20401 1.85489 2.22428 2.20400 1.92335 2.02365 2.33617 1.92890 2.12351 2.23076 2.18631 2.01735 2.07944 2.12285 2.11972 2.04062 0.04814 -3.04073 1.39680 -0.76249 -2.79137 3.10174 -0.00500 0.00799 -3.13933 2.23471 -1.75895 0.19168 -1.12329 1.16623 3.11687 -1.16302 2.94881 0.91675 2.21554 0.04418 -1.98788 -0.13439 2.99475 2.76801 -0.38603 -0.64614 2.50720 2.30868 -0.82117 3.01393 -0.14518 0.02383 -3.13528 -2.99543 0.11760 -0.01621 3.09683 0.00158 -3.11006 0.01426 -3.12432 -0.87642 1.27712 -2.98207 -3.11520 -0.96167 1.06232 1.15331 -2.97633 -0.95235 -2.77552 0.41831 -0.50067 2.69316 1.54094 -1.54842 -0.96397 1.13984 -3.05577 -3.11351 -1.00971 1.07787 1.11129 -3.06809 -0.98051 -1.21605 1.88105 0.93599 -2.25010 2.99356 -0.19252 0.00036 3.13305 -3.09949 0.03321 1.03266 -1.11822 -3.13794 -3.12365 1.00866 -1.01107 -0.97788 -3.12875 1.13471 -3.11286 1.02719 -1.01203 -0.96738 -3.11051 1.13345 1.08491 -1.05822 -3.09744 0.00445 3.14142 -3.12801 0.00896 -2.08202 1.04647 0.05641 -3.09828 2.10580 -1.04889 -0.02379 3.11454 3.13818 -0.00667 -0.00768 3.14105 3.13846 0.00401 3.13566 -0.00877 0.00759 -3.13684 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.003075 0.000406 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.508956e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2256.3899068825 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 -0.0549480961 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.184847 0.000000 2.254001 5.629394 0.000000 3.672323 4.973931 3.120500 0.000000 3.606160 3.080879 2.768950 2.276034 0.000000 5.462541 3.917632 4.275753 2.288025 2.374946 0.000000 7.641522 4.382310 6.406218 4.401881 4.290269 2.221182 0.000000 2.373356 3.829954 2.425107 2.726866 1.471662 3.713542 5.697647 0.000000 2.770292 4.201130 3.701825 3.042651 2.524053 4.310739 6.146713 1.539100 0.000000 4.619280 2.451995 3.424451 3.629281 1.482747 2.907395 4.290731 2.506353 3.689162 0.000000 1.331270 5.221940 1.215964 2.896328 2.454460 4.343028 6.506118 1.530254 2.595602 3.395437 0.000000 4.049146 3.888032 3.128754 1.228000 1.348476 1.430704 3.606371 2.406932 3.050143 2.517698 2.987401 0.000000 4.268144 3.351174 4.938352 3.827303 2.961362 4.419851 5.805658 2.550395 1.529223 3.799953 3.942728 3.520185 0.000000 5.324512 1.374844 4.600398 4.686577 2.471784 3.920776 4.876406 3.081662 3.879119 1.486692 4.297746 3.599756 3.497444 0.000000 1.464742 7.537500 2.723721 4.641028 4.837815 6.506359 8.721236 3.748563 4.218620 5.752724 2.398552 5.151431 5.726583 6.580571 0.000000 2.466332 7.947272 3.234434 5.799878 5.510953 7.387345 9.551932 4.413314 5.104882 6.101497 3.132507 6.079414 6.509882 6.824077 1.519315 0.000000 5.676066 2.235184 5.202320 5.795429 3.546404 5.259644 6.200306 3.701954 4.420004 2.605502 4.826125 4.802209 4.021999 1.359942 6.875653 6.869413 0.000000 2.992094 8.009235 4.255881 6.602388 6.007152 8.135796 10.246343 4.716394 5.164993 6.513107 3.819281 6.782410 6.416030 6.919240 2.550901 1.537516 6.702512 0.000000 6.269678 5.220367 4.884500 2.876250 3.599574 1.389747 2.260601 4.859160 5.477892 4.076006 5.181527 2.485294 5.714239 5.206053 7.111606 8.046815 6.539518 8.979109 0.000000 6.485757 3.306766 5.400853 3.489189 3.055434 1.376421 1.311624 4.439595 4.886977 3.156224 5.366491 2.533089 4.555740 3.727380 7.646238 8.453100 5.074745 9.053818 2.221183 0.000000 6.726747 2.237391 6.489423 6.649286 4.518680 5.980220 6.579678 4.684259 5.023121 3.717637 5.982167 5.658771 4.205266 2.244332 8.012791 8.072326 1.435724 7.757680 7.300095 5.518233 0.000000 6.951490 1.370345 6.652978 6.184472 4.257641 5.271817 5.586818 4.702405 4.872136 3.605519 6.134470 5.166479 3.805912 2.208505 8.322866 8.610911 2.235448 8.442410 6.577069 4.592204 1.357656 0.000000 7.523011 5.408141 6.130765 4.102366 4.531485 2.190619 1.389176 5.898789 6.445325 4.732738 6.403397 3.567041 6.408774 5.645611 8.429499 9.325311 6.993974 10.201813 1.361755 2.152984 7.577307 6.702230 0.000000 4.364734 8.728892 5.208314 7.842663 6.990736 9.167248 11.205404 5.800053 6.400636 7.232384 4.967719 7.885308 7.530574 7.543903 3.879845 2.520338 7.119502 1.500772 10.016169 10.024216 8.183330 9.049276 11.197090 0.000000 5.507042 9.951104 6.496809 9.078218 8.289823 10.475506 12.523576 7.054624 7.528995 8.543594 6.232886 9.173401 8.633209 8.789964 4.898263 3.584510 8.282682 2.517867 11.320329 11.332695 9.267748 10.187618 12.513868 1.333062 0.000000 2.799916 3.604829 2.866017 3.781023 2.056647 4.429204 6.240286 1.093990 2.132258 2.444298 2.088184 3.278389 2.802603 2.642705 4.092870 4.399850 2.894758 4.442626 5.637878 4.962283 3.954509 4.254374 6.580516 5.324012 6.573509 0.000000 2.869654 4.898511 3.839949 2.510572 2.889814 4.176834 6.064287 2.168805 1.090679 4.271735 2.818068 2.921195 2.165319 4.684690 4.185099 5.331834 5.390027 5.585197 5.169126 4.902043 5.991747 5.692353 6.196796 6.937112 8.040621 3.038961 0.000000 2.521227 4.946741 4.021152 3.944873 3.419059 5.363871 7.227523 2.129627 1.091458 4.445881 2.813500 4.053589 2.159803 4.514132 3.887838 4.658866 4.771389 4.459430 6.506012 5.958052 5.352276 5.417212 7.513727 5.710975 6.745016 2.376451 1.755798 0.000000 5.454528 2.724359 3.983683 3.820150 2.109402 2.461679 3.484503 3.414870 4.532706 1.087455 4.169344 2.627418 4.553483 2.137793 6.510712 6.909146 3.339468 7.456002 3.451927 2.546676 4.302193 3.983307 3.917265 8.159797 9.482426 3.507874 4.957896 5.387823 0.000000 4.387925 3.339110 2.967464 4.105710 2.090099 3.691167 5.173893 2.683908 4.102328 1.091925 3.159755 3.154538 4.482369 2.101330 5.340122 5.458490 2.752368 5.908266 4.690149 4.123665 4.095994 4.306480 5.450798 6.479771 7.795657 2.406235 4.731042 4.673041 1.757299 0.000000 4.623198 2.869707 5.190194 4.593648 3.202909 4.900549 6.156728 2.782055 2.181127 3.634810 4.238774 4.074871 1.094097 2.955588 6.071017 6.619689 3.178046 6.364585 6.264471 4.886804 3.228736 3.029284 6.886621 7.310192 8.398718 2.596638 3.081035 2.540246 4.476571 4.240443 0.000000 4.836775 2.876831 5.101100 3.468820 2.709352 3.626565 4.798117 2.861315 2.181219 3.514860 4.279722 3.009091 1.092497 3.305585 6.279198 7.133672 4.129405 7.215915 4.914959 3.593066 4.273190 3.567161 5.474059 8.329447 9.490636 3.271025 2.511106 3.076061 4.044397 4.392986 1.767039 0.000000 4.834080 4.212360 5.819937 4.513630 4.002040 5.258820 6.525473 3.491663 2.162229 4.888860 4.748271 4.398070 1.092975 4.514129 6.244946 7.097208 4.930066 6.887415 6.487595 5.345201 4.906078 4.465102 7.140646 8.050876 9.060362 3.755711 2.512957 2.470773 5.611338 5.570109 1.770556 1.766502 0.000000 2.086615 7.786284 2.497750 4.346908 4.873587 6.211270 8.420478 4.054873 4.664643 5.814449 2.577388 4.955415 6.175033 6.841675 1.090027 2.174935 7.299362 3.504245 6.618815 7.453732 8.497153 8.708599 7.967109 4.689491 5.707831 4.562430 4.468384 4.556975 6.422024 5.405975 6.608445 6.565846 6.751738 0.000000 2.019919 8.194624 3.719427 5.138025 5.562660 7.178113 9.390225 4.381657 4.497252 6.597357 3.216326 5.794803 5.996604 7.335434 1.089616 2.170553 7.608638 2.791456 7.779352 8.307760 8.643966 8.922042 9.100589 4.199531 5.007339 4.769829 4.335484 4.011414 7.380724 6.279389 6.421077 6.626887 6.337423 1.779193 0.000000 2.748551 7.477271 2.724107 5.649169 5.101352 6.958267 9.055922 4.195550 5.182078 5.477623 2.928496 5.748205 6.507827 6.265378 2.148566 1.093809 6.311422 2.171685 7.603146 7.991601 7.605810 8.179859 8.837754 2.740029 3.949806 4.083883 5.507603 4.900832 6.229302 4.708689 6.528410 7.033500 7.233086 2.494721 3.066164 0.000000 3.384751 8.999065 4.002574 6.560971 6.472091 8.207998 10.383977 5.438214 6.107716 7.067602 4.071913 6.933114 7.547613 7.861549 2.117365 1.095215 7.918906 2.168596 8.745497 9.338510 9.144346 9.690049 10.051811 2.787604 3.553158 5.477612 6.234348 5.657608 7.813858 6.385346 7.698153 8.153420 8.103580 2.457940 2.499225 1.760123 0.000000 5.483782 3.274343 4.999758 6.171680 3.935822 5.852261 6.977305 3.855472 4.741805 2.999868 4.704580 5.257793 4.630908 2.173166 6.534735 6.305559 1.078974 6.072421 7.072485 5.851100 2.261998 3.283478 7.640880 6.312473 7.450357 2.885224 5.742372 4.920045 3.805609 2.733759 3.799805 4.894212 5.537377 7.006160 7.310423 5.689363 7.320397 0.000000 3.341762 8.682779 4.982347 7.011200 6.654292 8.732685 10.873775 5.284516 5.454239 7.313812 4.420154 7.333635 6.719379 7.687217 2.791920 2.168074 7.494320 1.095235 9.563785 9.672133 8.453669 9.085327 10.811901 2.141798 2.650107 5.120047 5.758273 4.626816 8.269845 6.805251 6.757540 7.581657 7.034535 3.790376 2.588083 3.073710 2.504256 6.934514 0.000000 2.623794 7.052754 3.988992 6.105178 5.279457 7.519283 9.565921 3.933939 4.320421 5.755632 3.339126 6.170130 5.459938 6.010931 2.765826 2.152579 5.745760 1.096618 8.483056 8.329657 6.733207 7.417354 9.646154 2.127367 3.211199 3.539369 4.887005 3.585429 6.758307 5.238099 5.329743 6.298256 5.942298 3.773136 3.084571 2.518217 3.061337 5.170465 1.764610 0.000000 6.032657 6.035954 4.592397 2.775368 3.942536 2.157996 3.321289 5.016111 5.683511 4.572861 5.022717 2.762171 6.175199 5.849324 6.685111 7.665387 7.132897 8.733427 1.076573 3.244270 8.016628 7.400480 2.238125 9.793072 11.072736 5.870482 5.260195 6.638360 4.061440 5.004496 6.790440 5.497250 6.931125 6.059402 7.336950 7.256760 8.259332 7.547049 9.285076 8.357997 0.000000 6.472862 2.356823 5.612036 3.896241 2.971666 2.153399 2.133489 4.236799 4.557986 2.916331 5.403800 2.860140 3.946468 3.055959 7.747097 8.482284 4.341282 8.905349 3.249461 1.076894 4.593887 3.574788 3.204111 9.838714 11.126062 4.595343 4.755435 5.589157 2.527529 3.984490 4.125790 2.975722 4.727007 7.704853 8.383542 8.040865 9.438811 5.228836 9.519268 8.085803 4.224421 0.000000 7.422676 3.277890 7.338715 7.648256 5.526151 7.055912 7.614175 5.539431 5.783999 4.740703 6.790603 6.696515 4.938480 3.290869 8.671805 8.616465 2.260246 8.133841 8.378811 6.576274 1.078881 2.177311 8.641500 8.430672 9.416813 4.718049 6.794490 5.961492 5.345137 5.009870 3.886416 5.129932 5.502704 9.240906 9.260575 8.180070 9.679916 2.750252 8.801656 7.098707 9.090168 5.628204 0.000000 7.777658 2.081342 7.564143 6.752829 5.031675 5.740551 5.741898 5.519751 5.479110 4.505266 7.002040 5.774995 4.213526 3.203154 9.186925 9.558600 3.306018 9.368461 6.999938 4.878505 2.243305 1.077809 6.969696 10.021274 11.136913 5.174927 6.210365 6.047541 4.759306 5.297023 3.539150 3.864025 4.675955 9.567960 9.726456 9.175089 10.642683 4.338766 9.952596 8.325573 7.894726 3.809364 2.744320 0.000000 8.462728 6.404281 6.996796 5.008397 5.580052 3.245623 2.159905 6.937522 7.488023 5.737850 7.353722 4.583790 7.464742 6.659933 9.288484 10.192781 7.996532 11.140359 2.194859 3.176404 8.566210 7.671052 1.078248 12.125297 13.440623 7.628981 7.186041 8.552822 4.864020 6.397931 7.956770 6.516085 8.165214 8.747495 9.956133 9.690291 10.863378 8.631042 11.750475 10.629339 2.756356 4.190186 9.621584 7.889817 0.000000 4.609908 8.340846 5.002381 7.815303 6.741185 8.901958 10.856416 5.701135 6.516872 6.773866 4.925385 7.710476 7.570788 7.082658 4.257715 2.844853 6.604554 2.202825 9.747713 9.705970 7.734178 8.661951 10.874504 1.089753 2.092737 5.118146 7.136315 5.955761 7.656137 5.923530 7.258438 8.292331 8.207374 4.945732 4.803952 2.622152 3.202669 5.713041 3.092269 2.538960 9.567518 9.519419 7.980815 9.676325 11.788634 0.000000 6.460370 10.545705 7.249036 9.955288 9.034697 11.228590 13.224788 7.865299 8.426088 9.146759 7.075961 9.973594 9.469503 9.344926 5.862286 4.465322 8.738541 3.505227 12.072487 12.047668 9.714524 10.722350 13.235832 2.114888 1.085398 7.299958 8.994264 7.668895 10.062178 8.333070 9.151995 10.313095 9.932533 6.611948 6.043313 4.656932 4.372123 7.829483 3.732489 4.119284 11.841046 11.824081 9.789845 11.689873 14.152811 2.433155 0.000000 5.691299 10.495413 6.971312 9.348743 8.752128 10.916025 13.011919 7.434891 7.721139 9.155586 6.600977 9.561435 8.855759 9.402746 5.010585 3.894824 8.943067 2.782810 11.753395 11.806540 9.868992 10.729548 12.980308 2.114481 1.087081 7.047318 8.144833 6.855730 10.116751 8.484862 8.702598 9.760299 9.169486 5.859760 4.881028 4.504840 3.761645 8.181254 2.460080 3.528455 11.473115 11.603063 10.018362 11.635026 13.911653 3.072602 1.851540 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3199193 0.1273309 0.1025629 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.48D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 698 698 698 698 698 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28217164774 -1165.28217165 1 1.160416205497e+03 -7.229165514172e+03 2.647115824063e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773837488 LenY= 3773328406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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= 3774873600 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= 750000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.48D-14 1.00D-09 XBig12= 2.33D+02 5.16D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 4.25D+01 9.50D-01. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 4.29D-01 5.63D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 2.04D-03 4.51D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 4.27D-06 1.69D-04. 120 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 8.59D-09 6.87D-06. 37 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.37D-11 2.74D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.91D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 880 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 342.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.943 10.391 358.681 5.135 8.870 286.602 385.005 9.944 364.354 4.950 8.340 296.507 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT148673.800S Sat Jan 15 14:20:02 2022 2.39022172e+00 2.22189436e+00 -7.40601655e-02 3.81942547e+02 1.03910821e+01 3.58680541e+02 5.13482593e+00 8.86981752e+00 2.86601865e+02 0.0008 0.0009 0.0010 4.6327 6.8324 8.8276 14.9817 21.1854 36.0398 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 15-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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/water/CONF595/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pefurazoate CONF595 water 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 2256.3899068825 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 -0.0549480961 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.184847 0.000000 2.254001 5.629394 0.000000 3.672323 4.973931 3.120500 0.000000 3.606160 3.080879 2.768950 2.276034 0.000000 5.462541 3.917632 4.275753 2.288025 2.374946 0.000000 7.641522 4.382310 6.406218 4.401881 4.290269 2.221182 0.000000 2.373356 3.829954 2.425107 2.726866 1.471662 3.713542 5.697647 0.000000 2.770292 4.201130 3.701825 3.042651 2.524053 4.310739 6.146713 1.539100 0.000000 4.619280 2.451995 3.424451 3.629281 1.482747 2.907395 4.290731 2.506353 3.689162 0.000000 1.331270 5.221940 1.215964 2.896328 2.454460 4.343028 6.506118 1.530254 2.595602 3.395437 0.000000 4.049146 3.888032 3.128754 1.228000 1.348476 1.430704 3.606371 2.406932 3.050143 2.517698 2.987401 0.000000 4.268144 3.351174 4.938352 3.827303 2.961362 4.419851 5.805658 2.550395 1.529223 3.799953 3.942728 3.520185 0.000000 5.324512 1.374844 4.600398 4.686577 2.471784 3.920776 4.876406 3.081662 3.879119 1.486692 4.297746 3.599756 3.497444 0.000000 1.464742 7.537500 2.723721 4.641028 4.837815 6.506359 8.721236 3.748563 4.218620 5.752724 2.398552 5.151431 5.726583 6.580571 0.000000 2.466332 7.947272 3.234434 5.799878 5.510953 7.387345 9.551932 4.413314 5.104882 6.101497 3.132507 6.079414 6.509882 6.824077 1.519315 0.000000 5.676066 2.235184 5.202320 5.795429 3.546404 5.259644 6.200306 3.701954 4.420004 2.605502 4.826125 4.802209 4.021999 1.359942 6.875653 6.869413 0.000000 2.992094 8.009235 4.255881 6.602388 6.007152 8.135796 10.246343 4.716394 5.164993 6.513107 3.819281 6.782410 6.416030 6.919240 2.550901 1.537516 6.702512 0.000000 6.269678 5.220367 4.884500 2.876250 3.599574 1.389747 2.260601 4.859160 5.477892 4.076006 5.181527 2.485294 5.714239 5.206053 7.111606 8.046815 6.539518 8.979109 0.000000 6.485757 3.306766 5.400853 3.489189 3.055434 1.376421 1.311624 4.439595 4.886977 3.156224 5.366491 2.533089 4.555740 3.727380 7.646238 8.453100 5.074745 9.053818 2.221183 0.000000 6.726747 2.237391 6.489423 6.649286 4.518680 5.980220 6.579678 4.684259 5.023121 3.717637 5.982167 5.658771 4.205266 2.244332 8.012791 8.072326 1.435724 7.757680 7.300095 5.518233 0.000000 6.951490 1.370345 6.652978 6.184472 4.257641 5.271817 5.586818 4.702405 4.872136 3.605519 6.134470 5.166479 3.805912 2.208505 8.322866 8.610911 2.235448 8.442410 6.577069 4.592204 1.357656 0.000000 7.523011 5.408141 6.130765 4.102366 4.531485 2.190619 1.389176 5.898789 6.445325 4.732738 6.403397 3.567041 6.408774 5.645611 8.429499 9.325311 6.993974 10.201813 1.361755 2.152984 7.577307 6.702230 0.000000 4.364734 8.728892 5.208314 7.842663 6.990736 9.167248 11.205404 5.800053 6.400636 7.232384 4.967719 7.885308 7.530574 7.543903 3.879845 2.520338 7.119502 1.500772 10.016169 10.024216 8.183330 9.049276 11.197090 0.000000 5.507042 9.951104 6.496809 9.078218 8.289823 10.475506 12.523576 7.054624 7.528995 8.543594 6.232886 9.173401 8.633209 8.789964 4.898263 3.584510 8.282682 2.517867 11.320329 11.332695 9.267748 10.187618 12.513868 1.333062 0.000000 2.799916 3.604829 2.866017 3.781023 2.056647 4.429204 6.240286 1.093990 2.132258 2.444298 2.088184 3.278389 2.802603 2.642705 4.092870 4.399850 2.894758 4.442626 5.637878 4.962283 3.954509 4.254374 6.580516 5.324012 6.573509 0.000000 2.869654 4.898511 3.839949 2.510572 2.889814 4.176834 6.064287 2.168805 1.090679 4.271735 2.818068 2.921195 2.165319 4.684690 4.185099 5.331834 5.390027 5.585197 5.169126 4.902043 5.991747 5.692353 6.196796 6.937112 8.040621 3.038961 0.000000 2.521227 4.946741 4.021152 3.944873 3.419059 5.363871 7.227523 2.129627 1.091458 4.445881 2.813500 4.053589 2.159803 4.514132 3.887838 4.658866 4.771389 4.459430 6.506012 5.958052 5.352276 5.417212 7.513727 5.710975 6.745016 2.376451 1.755798 0.000000 5.454528 2.724359 3.983683 3.820150 2.109402 2.461679 3.484503 3.414870 4.532706 1.087455 4.169344 2.627418 4.553483 2.137793 6.510712 6.909146 3.339468 7.456002 3.451927 2.546676 4.302193 3.983307 3.917265 8.159797 9.482426 3.507874 4.957896 5.387823 0.000000 4.387925 3.339110 2.967464 4.105710 2.090099 3.691167 5.173893 2.683908 4.102328 1.091925 3.159755 3.154538 4.482369 2.101330 5.340122 5.458490 2.752368 5.908266 4.690149 4.123665 4.095994 4.306480 5.450798 6.479771 7.795657 2.406235 4.731042 4.673041 1.757299 0.000000 4.623198 2.869707 5.190194 4.593648 3.202909 4.900549 6.156728 2.782055 2.181127 3.634810 4.238774 4.074871 1.094097 2.955588 6.071017 6.619689 3.178046 6.364585 6.264471 4.886804 3.228736 3.029284 6.886621 7.310192 8.398718 2.596638 3.081035 2.540246 4.476571 4.240443 0.000000 4.836775 2.876831 5.101100 3.468820 2.709352 3.626565 4.798117 2.861315 2.181219 3.514860 4.279722 3.009091 1.092497 3.305585 6.279198 7.133672 4.129405 7.215915 4.914959 3.593066 4.273190 3.567161 5.474059 8.329447 9.490636 3.271025 2.511106 3.076061 4.044397 4.392986 1.767039 0.000000 4.834080 4.212360 5.819937 4.513630 4.002040 5.258820 6.525473 3.491663 2.162229 4.888860 4.748271 4.398070 1.092975 4.514129 6.244946 7.097208 4.930066 6.887415 6.487595 5.345201 4.906078 4.465102 7.140646 8.050876 9.060362 3.755711 2.512957 2.470773 5.611338 5.570109 1.770556 1.766502 0.000000 2.086615 7.786284 2.497750 4.346908 4.873587 6.211270 8.420478 4.054873 4.664643 5.814449 2.577388 4.955415 6.175033 6.841675 1.090027 2.174935 7.299362 3.504245 6.618815 7.453732 8.497153 8.708599 7.967109 4.689491 5.707831 4.562430 4.468384 4.556975 6.422024 5.405975 6.608445 6.565846 6.751738 0.000000 2.019919 8.194624 3.719427 5.138025 5.562660 7.178113 9.390225 4.381657 4.497252 6.597357 3.216326 5.794803 5.996604 7.335434 1.089616 2.170553 7.608638 2.791456 7.779352 8.307760 8.643966 8.922042 9.100589 4.199531 5.007339 4.769829 4.335484 4.011414 7.380724 6.279389 6.421077 6.626887 6.337423 1.779193 0.000000 2.748551 7.477271 2.724107 5.649169 5.101352 6.958267 9.055922 4.195550 5.182078 5.477623 2.928496 5.748205 6.507827 6.265378 2.148566 1.093809 6.311422 2.171685 7.603146 7.991601 7.605810 8.179859 8.837754 2.740029 3.949806 4.083883 5.507603 4.900832 6.229302 4.708689 6.528410 7.033500 7.233086 2.494721 3.066164 0.000000 3.384751 8.999065 4.002574 6.560971 6.472091 8.207998 10.383977 5.438214 6.107716 7.067602 4.071913 6.933114 7.547613 7.861549 2.117365 1.095215 7.918906 2.168596 8.745497 9.338510 9.144346 9.690049 10.051811 2.787604 3.553158 5.477612 6.234348 5.657608 7.813858 6.385346 7.698153 8.153420 8.103580 2.457940 2.499225 1.760123 0.000000 5.483782 3.274343 4.999758 6.171680 3.935822 5.852261 6.977305 3.855472 4.741805 2.999868 4.704580 5.257793 4.630908 2.173166 6.534735 6.305559 1.078974 6.072421 7.072485 5.851100 2.261998 3.283478 7.640880 6.312473 7.450357 2.885224 5.742372 4.920045 3.805609 2.733759 3.799805 4.894212 5.537377 7.006160 7.310423 5.689363 7.320397 0.000000 3.341762 8.682779 4.982347 7.011200 6.654292 8.732685 10.873775 5.284516 5.454239 7.313812 4.420154 7.333635 6.719379 7.687217 2.791920 2.168074 7.494320 1.095235 9.563785 9.672133 8.453669 9.085327 10.811901 2.141798 2.650107 5.120047 5.758273 4.626816 8.269845 6.805251 6.757540 7.581657 7.034535 3.790376 2.588083 3.073710 2.504256 6.934514 0.000000 2.623794 7.052754 3.988992 6.105178 5.279457 7.519283 9.565921 3.933939 4.320421 5.755632 3.339126 6.170130 5.459938 6.010931 2.765826 2.152579 5.745760 1.096618 8.483056 8.329657 6.733207 7.417354 9.646154 2.127367 3.211199 3.539369 4.887005 3.585429 6.758307 5.238099 5.329743 6.298256 5.942298 3.773136 3.084571 2.518217 3.061337 5.170465 1.764610 0.000000 6.032657 6.035954 4.592397 2.775368 3.942536 2.157996 3.321289 5.016111 5.683511 4.572861 5.022717 2.762171 6.175199 5.849324 6.685111 7.665387 7.132897 8.733427 1.076573 3.244270 8.016628 7.400480 2.238125 9.793072 11.072736 5.870482 5.260195 6.638360 4.061440 5.004496 6.790440 5.497250 6.931125 6.059402 7.336950 7.256760 8.259332 7.547049 9.285076 8.357997 0.000000 6.472862 2.356823 5.612036 3.896241 2.971666 2.153399 2.133489 4.236799 4.557986 2.916331 5.403800 2.860140 3.946468 3.055959 7.747097 8.482284 4.341282 8.905349 3.249461 1.076894 4.593887 3.574788 3.204111 9.838714 11.126062 4.595343 4.755435 5.589157 2.527529 3.984490 4.125790 2.975722 4.727007 7.704853 8.383542 8.040865 9.438811 5.228836 9.519268 8.085803 4.224421 0.000000 7.422676 3.277890 7.338715 7.648256 5.526151 7.055912 7.614175 5.539431 5.783999 4.740703 6.790603 6.696515 4.938480 3.290869 8.671805 8.616465 2.260246 8.133841 8.378811 6.576274 1.078881 2.177311 8.641500 8.430672 9.416813 4.718049 6.794490 5.961492 5.345137 5.009870 3.886416 5.129932 5.502704 9.240906 9.260575 8.180070 9.679916 2.750252 8.801656 7.098707 9.090168 5.628204 0.000000 7.777658 2.081342 7.564143 6.752829 5.031675 5.740551 5.741898 5.519751 5.479110 4.505266 7.002040 5.774995 4.213526 3.203154 9.186925 9.558600 3.306018 9.368461 6.999938 4.878505 2.243305 1.077809 6.969696 10.021274 11.136913 5.174927 6.210365 6.047541 4.759306 5.297023 3.539150 3.864025 4.675955 9.567960 9.726456 9.175089 10.642683 4.338766 9.952596 8.325573 7.894726 3.809364 2.744320 0.000000 8.462728 6.404281 6.996796 5.008397 5.580052 3.245623 2.159905 6.937522 7.488023 5.737850 7.353722 4.583790 7.464742 6.659933 9.288484 10.192781 7.996532 11.140359 2.194859 3.176404 8.566210 7.671052 1.078248 12.125297 13.440623 7.628981 7.186041 8.552822 4.864020 6.397931 7.956770 6.516085 8.165214 8.747495 9.956133 9.690291 10.863378 8.631042 11.750475 10.629339 2.756356 4.190186 9.621584 7.889817 0.000000 4.609908 8.340846 5.002381 7.815303 6.741185 8.901958 10.856416 5.701135 6.516872 6.773866 4.925385 7.710476 7.570788 7.082658 4.257715 2.844853 6.604554 2.202825 9.747713 9.705970 7.734178 8.661951 10.874504 1.089753 2.092737 5.118146 7.136315 5.955761 7.656137 5.923530 7.258438 8.292331 8.207374 4.945732 4.803952 2.622152 3.202669 5.713041 3.092269 2.538960 9.567518 9.519419 7.980815 9.676325 11.788634 0.000000 6.460370 10.545705 7.249036 9.955288 9.034697 11.228590 13.224788 7.865299 8.426088 9.146759 7.075961 9.973594 9.469503 9.344926 5.862286 4.465322 8.738541 3.505227 12.072487 12.047668 9.714524 10.722350 13.235832 2.114888 1.085398 7.299958 8.994264 7.668895 10.062178 8.333070 9.151995 10.313095 9.932533 6.611948 6.043313 4.656932 4.372123 7.829483 3.732489 4.119284 11.841046 11.824081 9.789845 11.689873 14.152811 2.433155 0.000000 5.691299 10.495413 6.971312 9.348743 8.752128 10.916025 13.011919 7.434891 7.721139 9.155586 6.600977 9.561435 8.855759 9.402746 5.010585 3.894824 8.943067 2.782810 11.753395 11.806540 9.868992 10.729548 12.980308 2.114481 1.087081 7.047318 8.144833 6.855730 10.116751 8.484862 8.702598 9.760299 9.169486 5.859760 4.881028 4.504840 3.761645 8.181254 2.460080 3.528455 11.473115 11.603063 10.018362 11.635026 13.911653 3.072602 1.851540 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3199193 0.1273309 0.1025629 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.48D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 698 698 698 698 698 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28217164783 -1165.28217165 1 1.160416206211e+03 -7.229165514261e+03 2.647115823439e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773837488 LenY= 3773328406 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. PT1212S Sat Jan 15 14:21:25 2022 GINC-BELVIS27 PAULAPLA 15-Jan-2022 0 Wavefunction pefurazoate CONF595 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2821716 RMSD=2.115e-09 Dipole=-1.7157764,-2.5217512,1.1629029 Quadrupole=11.3976315,-10.2640106,-1.1336209,-2.1276704,1.5843951,6.5533443 PG=C01 [X(C18H23N3O4)] 0 1.49503749 -2.4291146942 -0.268435767 0 -2.8065968487 2.0131059508 -0.3907133826 0 1.915456304 -0.6743518395 1.082333109 0 1.9160620315 0.9817959755 -1.5624155037 0 0.0538967618 0.8765459079 -0.2579633804 0 0.9529531688 2.9639298816 -0.9470905111 0 0.2359363646 5.0403241441 -1.2759130498 0 0.0059612759 -0.5864504942 -0.410062646 0 -0.3277807794 -1.0546460897 -1.8377309472 0 -0.7639488026 1.4444427779 0.8407444826 0 1.2571056058 -1.2105313833 0.2118999721 0 1.0123916312 1.5344727803 -0.9411966336 0 -1.5673900858 -0.3614879342 -2.4046732709 0 -2.2238086506 1.2778369044 0.6142410012 0 2.5861580955 -3.2038693503 0.3271136729 0 2.1594171179 -3.8521773649 1.6332171621 0 -3.1568693555 0.4759636127 1.1937581081 0 0.9625896208 -4.8038268752 1.4722154459 0 2.0775939636 3.7797760135 -0.9158653064 0 -0.1277902236 3.7837747011 -1.1802897958 0 -4.3960455504 0.7228937405 0.5120176063 0 -4.1282181888 1.6541622007 -0.4388959516 0 1.6139392562 5.0468284078 -1.1002019842 0 0.5356528193 -5.4004108538 2.7814624643 0 0.5259682618 -6.7024291649 3.0673103594 0 -0.8110745185 -0.9231048753 0.2348640029 0 0.5297359015 -0.8934785731 -2.4921554248 0 -0.495696148 -2.1319041446 -1.7867339995 0 -0.5019052917 2.4904395306 0.981394972 0 -0.4986521662 0.9137803093 1.757431939 0 -2.4321120179 -0.4882734887 -1.7464712936 0 -1.4019899736 0.7102956001 -2.5368546043 0 -1.8184179503 -0.7847743611 -3.3805870894 0 3.4462375689 -2.5478316711 0.4614168433 0 2.814465436 -3.949582551 -0.4338402232 0 1.9263240395 -3.0760352505 2.3678524771 0 3.0241961951 -4.4056300413 2.0144570895 0 -2.976952082 -0.2134565562 2.004014468 0 1.2137095542 -5.5964432771 0.7593080869 0 0.1243768676 -4.2384616384 1.0475609087 0 3.0622628032 3.376242622 -0.7527765223 0 -1.1274662186 3.3994003217 -1.2925587602 0 -5.3532295699 0.2637127433 0.7042057009 0 -4.724453996 2.1496260583 -1.1876885776 0 2.1821786899 5.9630718909 -1.1150804897 0 0.2247898825 -4.6872121668 3.5445310363 0 0.209631492 -7.0696543754 4.0384772028 0 0.8326662934 -7.4459878632 2.3360081661 Gaussian 16 15-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF595/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF595 water 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 2256.3899068825 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 -0.0549480961 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.184847 0.000000 2.254001 5.629394 0.000000 3.672323 4.973931 3.120500 0.000000 3.606160 3.080879 2.768950 2.276034 0.000000 5.462541 3.917632 4.275753 2.288025 2.374946 0.000000 7.641522 4.382310 6.406218 4.401881 4.290269 2.221182 0.000000 2.373356 3.829954 2.425107 2.726866 1.471662 3.713542 5.697647 0.000000 2.770292 4.201130 3.701825 3.042651 2.524053 4.310739 6.146713 1.539100 0.000000 4.619280 2.451995 3.424451 3.629281 1.482747 2.907395 4.290731 2.506353 3.689162 0.000000 1.331270 5.221940 1.215964 2.896328 2.454460 4.343028 6.506118 1.530254 2.595602 3.395437 0.000000 4.049146 3.888032 3.128754 1.228000 1.348476 1.430704 3.606371 2.406932 3.050143 2.517698 2.987401 0.000000 4.268144 3.351174 4.938352 3.827303 2.961362 4.419851 5.805658 2.550395 1.529223 3.799953 3.942728 3.520185 0.000000 5.324512 1.374844 4.600398 4.686577 2.471784 3.920776 4.876406 3.081662 3.879119 1.486692 4.297746 3.599756 3.497444 0.000000 1.464742 7.537500 2.723721 4.641028 4.837815 6.506359 8.721236 3.748563 4.218620 5.752724 2.398552 5.151431 5.726583 6.580571 0.000000 2.466332 7.947272 3.234434 5.799878 5.510953 7.387345 9.551932 4.413314 5.104882 6.101497 3.132507 6.079414 6.509882 6.824077 1.519315 0.000000 5.676066 2.235184 5.202320 5.795429 3.546404 5.259644 6.200306 3.701954 4.420004 2.605502 4.826125 4.802209 4.021999 1.359942 6.875653 6.869413 0.000000 2.992094 8.009235 4.255881 6.602388 6.007152 8.135796 10.246343 4.716394 5.164993 6.513107 3.819281 6.782410 6.416030 6.919240 2.550901 1.537516 6.702512 0.000000 6.269678 5.220367 4.884500 2.876250 3.599574 1.389747 2.260601 4.859160 5.477892 4.076006 5.181527 2.485294 5.714239 5.206053 7.111606 8.046815 6.539518 8.979109 0.000000 6.485757 3.306766 5.400853 3.489189 3.055434 1.376421 1.311624 4.439595 4.886977 3.156224 5.366491 2.533089 4.555740 3.727380 7.646238 8.453100 5.074745 9.053818 2.221183 0.000000 6.726747 2.237391 6.489423 6.649286 4.518680 5.980220 6.579678 4.684259 5.023121 3.717637 5.982167 5.658771 4.205266 2.244332 8.012791 8.072326 1.435724 7.757680 7.300095 5.518233 0.000000 6.951490 1.370345 6.652978 6.184472 4.257641 5.271817 5.586818 4.702405 4.872136 3.605519 6.134470 5.166479 3.805912 2.208505 8.322866 8.610911 2.235448 8.442410 6.577069 4.592204 1.357656 0.000000 7.523011 5.408141 6.130765 4.102366 4.531485 2.190619 1.389176 5.898789 6.445325 4.732738 6.403397 3.567041 6.408774 5.645611 8.429499 9.325311 6.993974 10.201813 1.361755 2.152984 7.577307 6.702230 0.000000 4.364734 8.728892 5.208314 7.842663 6.990736 9.167248 11.205404 5.800053 6.400636 7.232384 4.967719 7.885308 7.530574 7.543903 3.879845 2.520338 7.119502 1.500772 10.016169 10.024216 8.183330 9.049276 11.197090 0.000000 5.507042 9.951104 6.496809 9.078218 8.289823 10.475506 12.523576 7.054624 7.528995 8.543594 6.232886 9.173401 8.633209 8.789964 4.898263 3.584510 8.282682 2.517867 11.320329 11.332695 9.267748 10.187618 12.513868 1.333062 0.000000 2.799916 3.604829 2.866017 3.781023 2.056647 4.429204 6.240286 1.093990 2.132258 2.444298 2.088184 3.278389 2.802603 2.642705 4.092870 4.399850 2.894758 4.442626 5.637878 4.962283 3.954509 4.254374 6.580516 5.324012 6.573509 0.000000 2.869654 4.898511 3.839949 2.510572 2.889814 4.176834 6.064287 2.168805 1.090679 4.271735 2.818068 2.921195 2.165319 4.684690 4.185099 5.331834 5.390027 5.585197 5.169126 4.902043 5.991747 5.692353 6.196796 6.937112 8.040621 3.038961 0.000000 2.521227 4.946741 4.021152 3.944873 3.419059 5.363871 7.227523 2.129627 1.091458 4.445881 2.813500 4.053589 2.159803 4.514132 3.887838 4.658866 4.771389 4.459430 6.506012 5.958052 5.352276 5.417212 7.513727 5.710975 6.745016 2.376451 1.755798 0.000000 5.454528 2.724359 3.983683 3.820150 2.109402 2.461679 3.484503 3.414870 4.532706 1.087455 4.169344 2.627418 4.553483 2.137793 6.510712 6.909146 3.339468 7.456002 3.451927 2.546676 4.302193 3.983307 3.917265 8.159797 9.482426 3.507874 4.957896 5.387823 0.000000 4.387925 3.339110 2.967464 4.105710 2.090099 3.691167 5.173893 2.683908 4.102328 1.091925 3.159755 3.154538 4.482369 2.101330 5.340122 5.458490 2.752368 5.908266 4.690149 4.123665 4.095994 4.306480 5.450798 6.479771 7.795657 2.406235 4.731042 4.673041 1.757299 0.000000 4.623198 2.869707 5.190194 4.593648 3.202909 4.900549 6.156728 2.782055 2.181127 3.634810 4.238774 4.074871 1.094097 2.955588 6.071017 6.619689 3.178046 6.364585 6.264471 4.886804 3.228736 3.029284 6.886621 7.310192 8.398718 2.596638 3.081035 2.540246 4.476571 4.240443 0.000000 4.836775 2.876831 5.101100 3.468820 2.709352 3.626565 4.798117 2.861315 2.181219 3.514860 4.279722 3.009091 1.092497 3.305585 6.279198 7.133672 4.129405 7.215915 4.914959 3.593066 4.273190 3.567161 5.474059 8.329447 9.490636 3.271025 2.511106 3.076061 4.044397 4.392986 1.767039 0.000000 4.834080 4.212360 5.819937 4.513630 4.002040 5.258820 6.525473 3.491663 2.162229 4.888860 4.748271 4.398070 1.092975 4.514129 6.244946 7.097208 4.930066 6.887415 6.487595 5.345201 4.906078 4.465102 7.140646 8.050876 9.060362 3.755711 2.512957 2.470773 5.611338 5.570109 1.770556 1.766502 0.000000 2.086615 7.786284 2.497750 4.346908 4.873587 6.211270 8.420478 4.054873 4.664643 5.814449 2.577388 4.955415 6.175033 6.841675 1.090027 2.174935 7.299362 3.504245 6.618815 7.453732 8.497153 8.708599 7.967109 4.689491 5.707831 4.562430 4.468384 4.556975 6.422024 5.405975 6.608445 6.565846 6.751738 0.000000 2.019919 8.194624 3.719427 5.138025 5.562660 7.178113 9.390225 4.381657 4.497252 6.597357 3.216326 5.794803 5.996604 7.335434 1.089616 2.170553 7.608638 2.791456 7.779352 8.307760 8.643966 8.922042 9.100589 4.199531 5.007339 4.769829 4.335484 4.011414 7.380724 6.279389 6.421077 6.626887 6.337423 1.779193 0.000000 2.748551 7.477271 2.724107 5.649169 5.101352 6.958267 9.055922 4.195550 5.182078 5.477623 2.928496 5.748205 6.507827 6.265378 2.148566 1.093809 6.311422 2.171685 7.603146 7.991601 7.605810 8.179859 8.837754 2.740029 3.949806 4.083883 5.507603 4.900832 6.229302 4.708689 6.528410 7.033500 7.233086 2.494721 3.066164 0.000000 3.384751 8.999065 4.002574 6.560971 6.472091 8.207998 10.383977 5.438214 6.107716 7.067602 4.071913 6.933114 7.547613 7.861549 2.117365 1.095215 7.918906 2.168596 8.745497 9.338510 9.144346 9.690049 10.051811 2.787604 3.553158 5.477612 6.234348 5.657608 7.813858 6.385346 7.698153 8.153420 8.103580 2.457940 2.499225 1.760123 0.000000 5.483782 3.274343 4.999758 6.171680 3.935822 5.852261 6.977305 3.855472 4.741805 2.999868 4.704580 5.257793 4.630908 2.173166 6.534735 6.305559 1.078974 6.072421 7.072485 5.851100 2.261998 3.283478 7.640880 6.312473 7.450357 2.885224 5.742372 4.920045 3.805609 2.733759 3.799805 4.894212 5.537377 7.006160 7.310423 5.689363 7.320397 0.000000 3.341762 8.682779 4.982347 7.011200 6.654292 8.732685 10.873775 5.284516 5.454239 7.313812 4.420154 7.333635 6.719379 7.687217 2.791920 2.168074 7.494320 1.095235 9.563785 9.672133 8.453669 9.085327 10.811901 2.141798 2.650107 5.120047 5.758273 4.626816 8.269845 6.805251 6.757540 7.581657 7.034535 3.790376 2.588083 3.073710 2.504256 6.934514 0.000000 2.623794 7.052754 3.988992 6.105178 5.279457 7.519283 9.565921 3.933939 4.320421 5.755632 3.339126 6.170130 5.459938 6.010931 2.765826 2.152579 5.745760 1.096618 8.483056 8.329657 6.733207 7.417354 9.646154 2.127367 3.211199 3.539369 4.887005 3.585429 6.758307 5.238099 5.329743 6.298256 5.942298 3.773136 3.084571 2.518217 3.061337 5.170465 1.764610 0.000000 6.032657 6.035954 4.592397 2.775368 3.942536 2.157996 3.321289 5.016111 5.683511 4.572861 5.022717 2.762171 6.175199 5.849324 6.685111 7.665387 7.132897 8.733427 1.076573 3.244270 8.016628 7.400480 2.238125 9.793072 11.072736 5.870482 5.260195 6.638360 4.061440 5.004496 6.790440 5.497250 6.931125 6.059402 7.336950 7.256760 8.259332 7.547049 9.285076 8.357997 0.000000 6.472862 2.356823 5.612036 3.896241 2.971666 2.153399 2.133489 4.236799 4.557986 2.916331 5.403800 2.860140 3.946468 3.055959 7.747097 8.482284 4.341282 8.905349 3.249461 1.076894 4.593887 3.574788 3.204111 9.838714 11.126062 4.595343 4.755435 5.589157 2.527529 3.984490 4.125790 2.975722 4.727007 7.704853 8.383542 8.040865 9.438811 5.228836 9.519268 8.085803 4.224421 0.000000 7.422676 3.277890 7.338715 7.648256 5.526151 7.055912 7.614175 5.539431 5.783999 4.740703 6.790603 6.696515 4.938480 3.290869 8.671805 8.616465 2.260246 8.133841 8.378811 6.576274 1.078881 2.177311 8.641500 8.430672 9.416813 4.718049 6.794490 5.961492 5.345137 5.009870 3.886416 5.129932 5.502704 9.240906 9.260575 8.180070 9.679916 2.750252 8.801656 7.098707 9.090168 5.628204 0.000000 7.777658 2.081342 7.564143 6.752829 5.031675 5.740551 5.741898 5.519751 5.479110 4.505266 7.002040 5.774995 4.213526 3.203154 9.186925 9.558600 3.306018 9.368461 6.999938 4.878505 2.243305 1.077809 6.969696 10.021274 11.136913 5.174927 6.210365 6.047541 4.759306 5.297023 3.539150 3.864025 4.675955 9.567960 9.726456 9.175089 10.642683 4.338766 9.952596 8.325573 7.894726 3.809364 2.744320 0.000000 8.462728 6.404281 6.996796 5.008397 5.580052 3.245623 2.159905 6.937522 7.488023 5.737850 7.353722 4.583790 7.464742 6.659933 9.288484 10.192781 7.996532 11.140359 2.194859 3.176404 8.566210 7.671052 1.078248 12.125297 13.440623 7.628981 7.186041 8.552822 4.864020 6.397931 7.956770 6.516085 8.165214 8.747495 9.956133 9.690291 10.863378 8.631042 11.750475 10.629339 2.756356 4.190186 9.621584 7.889817 0.000000 4.609908 8.340846 5.002381 7.815303 6.741185 8.901958 10.856416 5.701135 6.516872 6.773866 4.925385 7.710476 7.570788 7.082658 4.257715 2.844853 6.604554 2.202825 9.747713 9.705970 7.734178 8.661951 10.874504 1.089753 2.092737 5.118146 7.136315 5.955761 7.656137 5.923530 7.258438 8.292331 8.207374 4.945732 4.803952 2.622152 3.202669 5.713041 3.092269 2.538960 9.567518 9.519419 7.980815 9.676325 11.788634 0.000000 6.460370 10.545705 7.249036 9.955288 9.034697 11.228590 13.224788 7.865299 8.426088 9.146759 7.075961 9.973594 9.469503 9.344926 5.862286 4.465322 8.738541 3.505227 12.072487 12.047668 9.714524 10.722350 13.235832 2.114888 1.085398 7.299958 8.994264 7.668895 10.062178 8.333070 9.151995 10.313095 9.932533 6.611948 6.043313 4.656932 4.372123 7.829483 3.732489 4.119284 11.841046 11.824081 9.789845 11.689873 14.152811 2.433155 0.000000 5.691299 10.495413 6.971312 9.348743 8.752128 10.916025 13.011919 7.434891 7.721139 9.155586 6.600977 9.561435 8.855759 9.402746 5.010585 3.894824 8.943067 2.782810 11.753395 11.806540 9.868992 10.729548 12.980308 2.114481 1.087081 7.047318 8.144833 6.855730 10.116751 8.484862 8.702598 9.760299 9.169486 5.859760 4.881028 4.504840 3.761645 8.181254 2.460080 3.528455 11.473115 11.603063 10.018362 11.635026 13.911653 3.072602 1.851540 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3199193 0.1273309 0.1025629 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.48D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 698 698 698 698 698 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28217164783 -1165.28217165 1 1.160416206211e+03 -7.229165514261e+03 2.647115823439e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773837488 LenY= 3773328406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9707 249.43 0.0087 0.000 92 93 0.70185 -1165.09950133 2 Singlet-A 5.2481 236.25 0.0363 0.000 91 93 0.69134 3 Singlet-A 5.5273 224.31 0.1019 0.000 92 94 0.63935 92 95 0.27711 4 Singlet-A 5.6838 218.14 0.0151 0.000 83 93 -0.12849 88 93 0.66872 5 Singlet-A 5.7420 215.92 0.1832 0.000 89 93 0.11614 91 94 -0.21308 92 94 -0.25049 92 95 0.57854 6 Singlet-A 5.8344 212.51 0.0396 0.000 89 93 0.14580 91 94 0.64050 92 95 0.14491 7 Singlet-A 5.8964 210.27 0.0003 0.000 85 94 0.18395 85 95 0.16331 86 94 0.28269 86 95 0.24984 89 94 0.37393 89 95 0.27340 91 95 -0.10220 92 97 -0.10896 8 Singlet-A 5.9317 209.02 0.0002 0.000 90 93 0.70490 9 Singlet-A 5.9444 208.57 0.0225 0.000 91 95 0.10682 92 95 0.14502 92 96 -0.15627 92 97 0.58007 92 100 -0.23128 10 Singlet-A 6.0096 206.31 0.0610 0.000 89 93 -0.43926 91 94 0.14482 91 95 0.48929 PT62805S Sat Jan 15 15:27:01 2022 GINC-BELVIS27 PAULAPLA 15-Jan-2022 0 Electronic spectrum pefurazoate CONF595 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2821716 RMSD=1.915e-09 PG=C01 [X(C18H23N3O4)] 0 1.49503749 -2.4291146942 -0.268435767 0 -2.8065968487 2.0131059508 -0.3907133826 0 1.915456304 -0.6743518395 1.082333109 0 1.9160620315 0.9817959755 -1.5624155037 0 0.0538967618 0.8765459079 -0.2579633804 0 0.9529531688 2.9639298816 -0.9470905111 0 0.2359363646 5.0403241441 -1.2759130498 0 0.0059612759 -0.5864504942 -0.410062646 0 -0.3277807794 -1.0546460897 -1.8377309472 0 -0.7639488026 1.4444427779 0.8407444826 0 1.2571056058 -1.2105313833 0.2118999721 0 1.0123916312 1.5344727803 -0.9411966336 0 -1.5673900858 -0.3614879342 -2.4046732709 0 -2.2238086506 1.2778369044 0.6142410012 0 2.5861580955 -3.2038693503 0.3271136729 0 2.1594171179 -3.8521773649 1.6332171621 0 -3.1568693555 0.4759636127 1.1937581081 0 0.9625896208 -4.8038268752 1.4722154459 0 2.0775939636 3.7797760135 -0.9158653064 0 -0.1277902236 3.7837747011 -1.1802897958 0 -4.3960455504 0.7228937405 0.5120176063 0 -4.1282181888 1.6541622007 -0.4388959516 0 1.6139392562 5.0468284078 -1.1002019842 0 0.5356528193 -5.4004108538 2.7814624643 0 0.5259682618 -6.7024291649 3.0673103594 0 -0.8110745185 -0.9231048753 0.2348640029 0 0.5297359015 -0.8934785731 -2.4921554248 0 -0.495696148 -2.1319041446 -1.7867339995 0 -0.5019052917 2.4904395306 0.981394972 0 -0.4986521662 0.9137803093 1.757431939 0 -2.4321120179 -0.4882734887 -1.7464712936 0 -1.4019899736 0.7102956001 -2.5368546043 0 -1.8184179503 -0.7847743611 -3.3805870894 0 3.4462375689 -2.5478316711 0.4614168433 0 2.814465436 -3.949582551 -0.4338402232 0 1.9263240395 -3.0760352505 2.3678524771 0 3.0241961951 -4.4056300413 2.0144570895 0 -2.976952082 -0.2134565562 2.004014468 0 1.2137095542 -5.5964432771 0.7593080869 0 0.1243768676 -4.2384616384 1.0475609087 0 3.0622628032 3.376242622 -0.7527765223 0 -1.1274662186 3.3994003217 -1.2925587602 0 -5.3532295699 0.2637127433 0.7042057009 0 -4.724453996 2.1496260583 -1.1876885776 0 2.1821786899 5.9630718909 -1.1150804897 0 0.2247898825 -4.6872121668 3.5445310363 0 0.209631492 -7.0696543754 4.0384772028 0 0.8326662934 -7.4459878632 2.3360081661 Gaussian 16 15-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF595/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pefurazoate CONF595 water 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 2256.3899068825 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 -0.0549480961 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.184847 0.000000 2.254001 5.629394 0.000000 3.672323 4.973931 3.120500 0.000000 3.606160 3.080879 2.768950 2.276034 0.000000 5.462541 3.917632 4.275753 2.288025 2.374946 0.000000 7.641522 4.382310 6.406218 4.401881 4.290269 2.221182 0.000000 2.373356 3.829954 2.425107 2.726866 1.471662 3.713542 5.697647 0.000000 2.770292 4.201130 3.701825 3.042651 2.524053 4.310739 6.146713 1.539100 0.000000 4.619280 2.451995 3.424451 3.629281 1.482747 2.907395 4.290731 2.506353 3.689162 0.000000 1.331270 5.221940 1.215964 2.896328 2.454460 4.343028 6.506118 1.530254 2.595602 3.395437 0.000000 4.049146 3.888032 3.128754 1.228000 1.348476 1.430704 3.606371 2.406932 3.050143 2.517698 2.987401 0.000000 4.268144 3.351174 4.938352 3.827303 2.961362 4.419851 5.805658 2.550395 1.529223 3.799953 3.942728 3.520185 0.000000 5.324512 1.374844 4.600398 4.686577 2.471784 3.920776 4.876406 3.081662 3.879119 1.486692 4.297746 3.599756 3.497444 0.000000 1.464742 7.537500 2.723721 4.641028 4.837815 6.506359 8.721236 3.748563 4.218620 5.752724 2.398552 5.151431 5.726583 6.580571 0.000000 2.466332 7.947272 3.234434 5.799878 5.510953 7.387345 9.551932 4.413314 5.104882 6.101497 3.132507 6.079414 6.509882 6.824077 1.519315 0.000000 5.676066 2.235184 5.202320 5.795429 3.546404 5.259644 6.200306 3.701954 4.420004 2.605502 4.826125 4.802209 4.021999 1.359942 6.875653 6.869413 0.000000 2.992094 8.009235 4.255881 6.602388 6.007152 8.135796 10.246343 4.716394 5.164993 6.513107 3.819281 6.782410 6.416030 6.919240 2.550901 1.537516 6.702512 0.000000 6.269678 5.220367 4.884500 2.876250 3.599574 1.389747 2.260601 4.859160 5.477892 4.076006 5.181527 2.485294 5.714239 5.206053 7.111606 8.046815 6.539518 8.979109 0.000000 6.485757 3.306766 5.400853 3.489189 3.055434 1.376421 1.311624 4.439595 4.886977 3.156224 5.366491 2.533089 4.555740 3.727380 7.646238 8.453100 5.074745 9.053818 2.221183 0.000000 6.726747 2.237391 6.489423 6.649286 4.518680 5.980220 6.579678 4.684259 5.023121 3.717637 5.982167 5.658771 4.205266 2.244332 8.012791 8.072326 1.435724 7.757680 7.300095 5.518233 0.000000 6.951490 1.370345 6.652978 6.184472 4.257641 5.271817 5.586818 4.702405 4.872136 3.605519 6.134470 5.166479 3.805912 2.208505 8.322866 8.610911 2.235448 8.442410 6.577069 4.592204 1.357656 0.000000 7.523011 5.408141 6.130765 4.102366 4.531485 2.190619 1.389176 5.898789 6.445325 4.732738 6.403397 3.567041 6.408774 5.645611 8.429499 9.325311 6.993974 10.201813 1.361755 2.152984 7.577307 6.702230 0.000000 4.364734 8.728892 5.208314 7.842663 6.990736 9.167248 11.205404 5.800053 6.400636 7.232384 4.967719 7.885308 7.530574 7.543903 3.879845 2.520338 7.119502 1.500772 10.016169 10.024216 8.183330 9.049276 11.197090 0.000000 5.507042 9.951104 6.496809 9.078218 8.289823 10.475506 12.523576 7.054624 7.528995 8.543594 6.232886 9.173401 8.633209 8.789964 4.898263 3.584510 8.282682 2.517867 11.320329 11.332695 9.267748 10.187618 12.513868 1.333062 0.000000 2.799916 3.604829 2.866017 3.781023 2.056647 4.429204 6.240286 1.093990 2.132258 2.444298 2.088184 3.278389 2.802603 2.642705 4.092870 4.399850 2.894758 4.442626 5.637878 4.962283 3.954509 4.254374 6.580516 5.324012 6.573509 0.000000 2.869654 4.898511 3.839949 2.510572 2.889814 4.176834 6.064287 2.168805 1.090679 4.271735 2.818068 2.921195 2.165319 4.684690 4.185099 5.331834 5.390027 5.585197 5.169126 4.902043 5.991747 5.692353 6.196796 6.937112 8.040621 3.038961 0.000000 2.521227 4.946741 4.021152 3.944873 3.419059 5.363871 7.227523 2.129627 1.091458 4.445881 2.813500 4.053589 2.159803 4.514132 3.887838 4.658866 4.771389 4.459430 6.506012 5.958052 5.352276 5.417212 7.513727 5.710975 6.745016 2.376451 1.755798 0.000000 5.454528 2.724359 3.983683 3.820150 2.109402 2.461679 3.484503 3.414870 4.532706 1.087455 4.169344 2.627418 4.553483 2.137793 6.510712 6.909146 3.339468 7.456002 3.451927 2.546676 4.302193 3.983307 3.917265 8.159797 9.482426 3.507874 4.957896 5.387823 0.000000 4.387925 3.339110 2.967464 4.105710 2.090099 3.691167 5.173893 2.683908 4.102328 1.091925 3.159755 3.154538 4.482369 2.101330 5.340122 5.458490 2.752368 5.908266 4.690149 4.123665 4.095994 4.306480 5.450798 6.479771 7.795657 2.406235 4.731042 4.673041 1.757299 0.000000 4.623198 2.869707 5.190194 4.593648 3.202909 4.900549 6.156728 2.782055 2.181127 3.634810 4.238774 4.074871 1.094097 2.955588 6.071017 6.619689 3.178046 6.364585 6.264471 4.886804 3.228736 3.029284 6.886621 7.310192 8.398718 2.596638 3.081035 2.540246 4.476571 4.240443 0.000000 4.836775 2.876831 5.101100 3.468820 2.709352 3.626565 4.798117 2.861315 2.181219 3.514860 4.279722 3.009091 1.092497 3.305585 6.279198 7.133672 4.129405 7.215915 4.914959 3.593066 4.273190 3.567161 5.474059 8.329447 9.490636 3.271025 2.511106 3.076061 4.044397 4.392986 1.767039 0.000000 4.834080 4.212360 5.819937 4.513630 4.002040 5.258820 6.525473 3.491663 2.162229 4.888860 4.748271 4.398070 1.092975 4.514129 6.244946 7.097208 4.930066 6.887415 6.487595 5.345201 4.906078 4.465102 7.140646 8.050876 9.060362 3.755711 2.512957 2.470773 5.611338 5.570109 1.770556 1.766502 0.000000 2.086615 7.786284 2.497750 4.346908 4.873587 6.211270 8.420478 4.054873 4.664643 5.814449 2.577388 4.955415 6.175033 6.841675 1.090027 2.174935 7.299362 3.504245 6.618815 7.453732 8.497153 8.708599 7.967109 4.689491 5.707831 4.562430 4.468384 4.556975 6.422024 5.405975 6.608445 6.565846 6.751738 0.000000 2.019919 8.194624 3.719427 5.138025 5.562660 7.178113 9.390225 4.381657 4.497252 6.597357 3.216326 5.794803 5.996604 7.335434 1.089616 2.170553 7.608638 2.791456 7.779352 8.307760 8.643966 8.922042 9.100589 4.199531 5.007339 4.769829 4.335484 4.011414 7.380724 6.279389 6.421077 6.626887 6.337423 1.779193 0.000000 2.748551 7.477271 2.724107 5.649169 5.101352 6.958267 9.055922 4.195550 5.182078 5.477623 2.928496 5.748205 6.507827 6.265378 2.148566 1.093809 6.311422 2.171685 7.603146 7.991601 7.605810 8.179859 8.837754 2.740029 3.949806 4.083883 5.507603 4.900832 6.229302 4.708689 6.528410 7.033500 7.233086 2.494721 3.066164 0.000000 3.384751 8.999065 4.002574 6.560971 6.472091 8.207998 10.383977 5.438214 6.107716 7.067602 4.071913 6.933114 7.547613 7.861549 2.117365 1.095215 7.918906 2.168596 8.745497 9.338510 9.144346 9.690049 10.051811 2.787604 3.553158 5.477612 6.234348 5.657608 7.813858 6.385346 7.698153 8.153420 8.103580 2.457940 2.499225 1.760123 0.000000 5.483782 3.274343 4.999758 6.171680 3.935822 5.852261 6.977305 3.855472 4.741805 2.999868 4.704580 5.257793 4.630908 2.173166 6.534735 6.305559 1.078974 6.072421 7.072485 5.851100 2.261998 3.283478 7.640880 6.312473 7.450357 2.885224 5.742372 4.920045 3.805609 2.733759 3.799805 4.894212 5.537377 7.006160 7.310423 5.689363 7.320397 0.000000 3.341762 8.682779 4.982347 7.011200 6.654292 8.732685 10.873775 5.284516 5.454239 7.313812 4.420154 7.333635 6.719379 7.687217 2.791920 2.168074 7.494320 1.095235 9.563785 9.672133 8.453669 9.085327 10.811901 2.141798 2.650107 5.120047 5.758273 4.626816 8.269845 6.805251 6.757540 7.581657 7.034535 3.790376 2.588083 3.073710 2.504256 6.934514 0.000000 2.623794 7.052754 3.988992 6.105178 5.279457 7.519283 9.565921 3.933939 4.320421 5.755632 3.339126 6.170130 5.459938 6.010931 2.765826 2.152579 5.745760 1.096618 8.483056 8.329657 6.733207 7.417354 9.646154 2.127367 3.211199 3.539369 4.887005 3.585429 6.758307 5.238099 5.329743 6.298256 5.942298 3.773136 3.084571 2.518217 3.061337 5.170465 1.764610 0.000000 6.032657 6.035954 4.592397 2.775368 3.942536 2.157996 3.321289 5.016111 5.683511 4.572861 5.022717 2.762171 6.175199 5.849324 6.685111 7.665387 7.132897 8.733427 1.076573 3.244270 8.016628 7.400480 2.238125 9.793072 11.072736 5.870482 5.260195 6.638360 4.061440 5.004496 6.790440 5.497250 6.931125 6.059402 7.336950 7.256760 8.259332 7.547049 9.285076 8.357997 0.000000 6.472862 2.356823 5.612036 3.896241 2.971666 2.153399 2.133489 4.236799 4.557986 2.916331 5.403800 2.860140 3.946468 3.055959 7.747097 8.482284 4.341282 8.905349 3.249461 1.076894 4.593887 3.574788 3.204111 9.838714 11.126062 4.595343 4.755435 5.589157 2.527529 3.984490 4.125790 2.975722 4.727007 7.704853 8.383542 8.040865 9.438811 5.228836 9.519268 8.085803 4.224421 0.000000 7.422676 3.277890 7.338715 7.648256 5.526151 7.055912 7.614175 5.539431 5.783999 4.740703 6.790603 6.696515 4.938480 3.290869 8.671805 8.616465 2.260246 8.133841 8.378811 6.576274 1.078881 2.177311 8.641500 8.430672 9.416813 4.718049 6.794490 5.961492 5.345137 5.009870 3.886416 5.129932 5.502704 9.240906 9.260575 8.180070 9.679916 2.750252 8.801656 7.098707 9.090168 5.628204 0.000000 7.777658 2.081342 7.564143 6.752829 5.031675 5.740551 5.741898 5.519751 5.479110 4.505266 7.002040 5.774995 4.213526 3.203154 9.186925 9.558600 3.306018 9.368461 6.999938 4.878505 2.243305 1.077809 6.969696 10.021274 11.136913 5.174927 6.210365 6.047541 4.759306 5.297023 3.539150 3.864025 4.675955 9.567960 9.726456 9.175089 10.642683 4.338766 9.952596 8.325573 7.894726 3.809364 2.744320 0.000000 8.462728 6.404281 6.996796 5.008397 5.580052 3.245623 2.159905 6.937522 7.488023 5.737850 7.353722 4.583790 7.464742 6.659933 9.288484 10.192781 7.996532 11.140359 2.194859 3.176404 8.566210 7.671052 1.078248 12.125297 13.440623 7.628981 7.186041 8.552822 4.864020 6.397931 7.956770 6.516085 8.165214 8.747495 9.956133 9.690291 10.863378 8.631042 11.750475 10.629339 2.756356 4.190186 9.621584 7.889817 0.000000 4.609908 8.340846 5.002381 7.815303 6.741185 8.901958 10.856416 5.701135 6.516872 6.773866 4.925385 7.710476 7.570788 7.082658 4.257715 2.844853 6.604554 2.202825 9.747713 9.705970 7.734178 8.661951 10.874504 1.089753 2.092737 5.118146 7.136315 5.955761 7.656137 5.923530 7.258438 8.292331 8.207374 4.945732 4.803952 2.622152 3.202669 5.713041 3.092269 2.538960 9.567518 9.519419 7.980815 9.676325 11.788634 0.000000 6.460370 10.545705 7.249036 9.955288 9.034697 11.228590 13.224788 7.865299 8.426088 9.146759 7.075961 9.973594 9.469503 9.344926 5.862286 4.465322 8.738541 3.505227 12.072487 12.047668 9.714524 10.722350 13.235832 2.114888 1.085398 7.299958 8.994264 7.668895 10.062178 8.333070 9.151995 10.313095 9.932533 6.611948 6.043313 4.656932 4.372123 7.829483 3.732489 4.119284 11.841046 11.824081 9.789845 11.689873 14.152811 2.433155 0.000000 5.691299 10.495413 6.971312 9.348743 8.752128 10.916025 13.011919 7.434891 7.721139 9.155586 6.600977 9.561435 8.855759 9.402746 5.010585 3.894824 8.943067 2.782810 11.753395 11.806540 9.868992 10.729548 12.980308 2.114481 1.087081 7.047318 8.144833 6.855730 10.116751 8.484862 8.702598 9.760299 9.169486 5.859760 4.881028 4.504840 3.761645 8.181254 2.460080 3.528455 11.473115 11.603063 10.018362 11.635026 13.911653 3.072602 1.851540 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3199193 0.1273309 0.1025629 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= 1.51D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 7.67D-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= 1292 1292 1292 1292 1292 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28854169076 -1165.36083956411 -0.072297873355 -1165.36088192863 -0.000042364512 -1165.36116557674 -0.000283648115 -1165.36119852099 -0.000032944252 -1165.36120372819 -0.000005207195 -1165.36120398830 -0.000000260109 -1165.36120402093 -0.000000032632 -1165.36120402300 -0.000000002070 -1165.36120402331 -0.000000000306 -1165.36120402338 -0.000000000072 -1165.36120402 11 1.160062174827e+03 -7.229239146273e+03 2.647464454458e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771291568 LenY= 3769516012 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. PT47421.400S Sat Jan 15 16:16:33 2022 GINC-BELVIS27 PAULAPLA 15-Jan-2022 0 Single Point pefurazoate CONF595 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.361204 RMSD=2.819e-09 Dipole=-1.7140475,-2.4739469,1.1096449 Quadrupole=10.9869486,-9.8860332,-1.1009153,-2.2829855,1.5626865,6.6525766 PG=C01 [X(C18H23N3O4)] 0 1.49503749 -2.4291146942 -0.268435767 0 -2.8065968487 2.0131059508 -0.3907133826 0 1.915456304 -0.6743518395 1.082333109 0 1.9160620315 0.9817959755 -1.5624155037 0 0.0538967618 0.8765459079 -0.2579633804 0 0.9529531688 2.9639298816 -0.9470905111 0 0.2359363646 5.0403241441 -1.2759130498 0 0.0059612759 -0.5864504942 -0.410062646 0 -0.3277807794 -1.0546460897 -1.8377309472 0 -0.7639488026 1.4444427779 0.8407444826 0 1.2571056058 -1.2105313833 0.2118999721 0 1.0123916312 1.5344727803 -0.9411966336 0 -1.5673900858 -0.3614879342 -2.4046732709 0 -2.2238086506 1.2778369044 0.6142410012 0 2.5861580955 -3.2038693503 0.3271136729 0 2.1594171179 -3.8521773649 1.6332171621 0 -3.1568693555 0.4759636127 1.1937581081 0 0.9625896208 -4.8038268752 1.4722154459 0 2.0775939636 3.7797760135 -0.9158653064 0 -0.1277902236 3.7837747011 -1.1802897958 0 -4.3960455504 0.7228937405 0.5120176063 0 -4.1282181888 1.6541622007 -0.4388959516 0 1.6139392562 5.0468284078 -1.1002019842 0 0.5356528193 -5.4004108538 2.7814624643 0 0.5259682618 -6.7024291649 3.0673103594 0 -0.8110745185 -0.9231048753 0.2348640029 0 0.5297359015 -0.8934785731 -2.4921554248 0 -0.495696148 -2.1319041446 -1.7867339995 0 -0.5019052917 2.4904395306 0.981394972 0 -0.4986521662 0.9137803093 1.757431939 0 -2.4321120179 -0.4882734887 -1.7464712936 0 -1.4019899736 0.7102956001 -2.5368546043 0 -1.8184179503 -0.7847743611 -3.3805870894 0 3.4462375689 -2.5478316711 0.4614168433 0 2.814465436 -3.949582551 -0.4338402232 0 1.9263240395 -3.0760352505 2.3678524771 0 3.0241961951 -4.4056300413 2.0144570895 0 -2.976952082 -0.2134565562 2.004014468 0 1.2137095542 -5.5964432771 0.7593080869 0 0.1243768676 -4.2384616384 1.0475609087 0 3.0622628032 3.376242622 -0.7527765223 0 -1.1274662186 3.3994003217 -1.2925587602 0 -5.3532295699 0.2637127433 0.7042057009 0 -4.724453996 2.1496260583 -1.1876885776 0 2.1821786899 5.9630718909 -1.1150804897 0 0.2247898825 -4.6872121668 3.5445310363 0 0.209631492 -7.0696543754 4.0384772028 0 0.8326662934 -7.4459878632 2.3360081661