Gaussian 16 GINC-DUBNIO PAULAPLA Optimization pyrisoxazole_RS CONF33 gas EM64L-G16RevC.01 26-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 76 76 550 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C16H17ClN2O)] C1[X(C16H17ClN2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 271.63699999999983 0 1 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2898102/Gau-100910.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2898102/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/gas/CONF33/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyrisoxazole_RS CONF33 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 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 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 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 -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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 3 7 5 11 13 19 6 8 9 7 21 22 10 23 12 13 24 25 26 14 15 27 28 29 16 30 31 17 32 18 33 19 34 20 35 20 36 37 1.7288 1.4191 1.4028 1.4741 1.4383 1.3275 1.3214 1.5515 1.5159 1.5294 1.5423 1.0907 1.0886 1.5139 1.0938 1.3942 1.3894 1.0904 1.0902 1.0904 1.391 1.3891 1.0897 1.0895 1.0957 1.3817 1.0827 1.084 1.3851 1.0841 1.3864 1.0806 1.3885 1.0815 1.3852 1.0812 1.3847 1.0814 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 5 13 3 3 3 6 6 8 5 5 5 7 7 21 2 2 2 6 6 10 5 5 12 5 5 5 24 24 25 7 7 14 3 3 3 27 27 28 8 8 16 4 4 8 10 10 17 10 10 18 12 12 19 14 14 20 15 15 20 4 4 16 1 1 17 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 5 11 11 19 6 8 9 8 9 9 7 21 22 21 22 22 6 10 23 10 23 23 12 13 13 24 25 26 25 26 26 14 15 15 27 28 29 28 29 29 16 30 30 8 31 31 17 32 32 18 33 33 19 34 34 20 35 35 20 36 36 16 37 37 17 18 18 102.4698 104.3274 108.2537 117.2407 117.892 100.5087 107.1239 113.6585 111.7578 109.698 113.3906 103.3735 110.3754 112.1126 111.3398 112.4304 107.2602 103.8548 112.8089 106.2813 113.3495 111.3586 108.9247 119.9621 123.182 116.8461 110.0673 111.0043 112.6819 107.2111 108.0175 107.6504 119.8179 121.8218 118.3368 107.859 109.3458 114.5052 107.7051 108.7671 108.4558 119.3399 120.0114 120.648 124.3229 115.0348 120.6422 121.4354 120.0865 118.4781 120.9386 120.0155 119.0455 118.5854 120.9888 120.4258 119.1569 120.4862 120.3566 119.6461 120.2263 120.1275 123.0135 116.4368 120.5497 119.7191 119.8034 120.4776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 3 3 3 2 2 2 11 11 11 2 2 2 5 5 5 19 19 13 13 3 3 3 8 8 8 9 9 9 3 3 6 6 9 9 3 3 3 6 6 6 8 8 8 5 5 5 21 21 21 22 22 22 2 2 6 6 23 23 5 5 13 13 5 5 12 12 7 7 15 15 7 7 14 14 8 8 30 30 10 10 32 32 10 10 33 33 12 12 34 34 14 14 35 35 15 15 36 36 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 7 7 7 5 5 5 5 5 5 11 11 11 11 11 11 13 13 19 19 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 11 6 10 23 6 8 9 6 8 9 27 28 29 27 28 29 8 31 16 37 7 21 22 7 21 22 7 21 22 12 13 12 13 12 13 24 25 26 24 25 26 24 25 26 2 10 23 2 10 23 2 10 23 14 15 14 15 14 15 16 30 16 30 4 31 4 31 17 32 17 32 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 4 37 4 37 1 18 1 18 1 17 1 17 52.5733 178.1431 -42.3177 80.8141 -159.8872 -38.5805 -155.4299 78.5189 -158.2567 84.894 -41.1573 -175.4152 67.7283 -54.1942 -57.8421 -174.6985 63.379 -0.1467 -179.9864 0.0863 179.9929 12.2584 131.4221 -109.0693 125.6159 -115.2204 4.2882 -107.7355 11.4281 130.9368 43.6807 -137.4895 -65.4941 113.3357 169.8917 -11.2785 -51.9242 -170.4594 68.7113 59.6893 -58.8458 -179.6751 -174.5901 66.8748 -53.9545 17.7496 -105.0269 131.7346 -100.7466 136.4769 13.2385 138.8626 16.0861 -107.1524 -174.0206 7.7749 -56.3431 125.4524 68.2238 -109.9807 178.7595 -1.5307 -0.1429 179.567 -178.6878 1.1434 0.176 -179.9928 -179.0178 1.0425 -0.7511 179.3092 179.2852 -0.9497 1.055 -179.1798 0.0925 -179.9784 -179.6154 0.3136 -0.0523 -179.8437 179.8884 0.097 -0.5566 179.4535 179.6759 -0.3139 -0.0632 -179.9662 -179.9927 0.1044 -179.4496 0.5738 0.3421 -179.6345 179.7484 -0.275 -0.2617 179.7149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 570 A 550 A 873 570 1663.0555512723 37 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= 550 RedAO= T EigKep= 1.11D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 9.86D-07 NBFU= 548 Berny optimization. local minimum Step number 10 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00387 0.00471 0.00551 0.01191 0.01479 0.01504 0.01593 0.02205 0.02230 0.02245 0.02249 0.02264 0.02273 0.02280 0.02285 0.02288 0.02291 0.02301 0.02347 0.02359 0.02413 0.02592 0.03128 0.04000 0.04246 0.04645 0.05017 0.05463 0.05756 0.05946 0.06870 0.06922 0.07403 0.07951 0.07980 0.08564 0.08810 0.11756 0.15189 0.15512 0.15581 0.15978 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16032 0.16047 0.16088 0.16270 0.17081 0.19187 0.20447 0.21976 0.22012 0.22178 0.23177 0.23268 0.23953 0.24996 0.25112 0.25492 0.26205 0.26738 0.29201 0.29423 0.31493 0.33132 0.34155 0.34371 0.34686 0.34756 0.34775 0.34823 0.34861 0.34913 0.35088 0.35351 0.35461 0.35521 0.35608 0.35663 0.35817 0.35843 0.36008 0.36131 0.36678 0.40381 0.40566 0.43303 0.43604 0.43935 0.45423 0.47510 0.47641 0.47976 0.48091 0.48703 0.52732 0.58478 0.59917 -2.21936668e-05 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 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 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 3.32923 2.75284 2.69174 2.83042 2.74283 2.53249 2.51921 2.95346 2.88275 2.90311 2.93465 2.06046 2.05638 2.87570 2.06538 2.64734 2.63830 2.06325 2.06352 2.06264 2.64099 2.63527 2.06330 2.06135 2.07297 2.62183 2.04766 2.04891 2.63123 2.05148 2.63312 2.04361 2.63755 2.04805 2.62876 2.04544 2.62763 2.04574 2.05302 1.78677 1.80755 1.86142 2.04759 2.05148 1.75433 1.86367 1.97492 1.95376 1.91280 1.99066 1.81695 1.92179 1.95085 1.94205 1.94740 1.88519 1.81771 1.97191 1.83870 1.98057 1.94457 1.90468 2.08962 2.15125 2.04225 1.90374 1.93191 1.96016 1.88561 1.89421 1.88642 2.08725 2.12325 2.07261 1.87868 1.89378 1.97978 1.89707 1.91316 1.89978 2.08346 2.08779 2.11188 2.16946 2.00631 2.10741 2.11503 2.09412 2.07404 2.10901 2.07986 2.09428 2.07060 2.11214 2.10045 2.07518 2.11064 2.09736 2.08184 2.10679 2.09456 2.14911 2.02920 2.10487 2.08432 2.08624 2.11263 0.91064 3.08179 -0.71714 1.43984 -2.76556 -0.68907 -2.72991 1.34891 -2.73382 1.50852 -0.69584 -3.03629 1.19686 -0.91657 -1.02096 -3.07099 1.09876 -0.00253 3.14035 0.00209 -3.13971 0.24687 2.33015 -1.85760 2.21976 -1.98015 0.11528 -1.83671 0.24658 2.34201 0.81452 -2.33893 -1.08938 2.04035 3.00943 -0.14402 -0.91237 -2.98475 1.18824 1.02985 -1.04253 3.13046 -3.04740 1.16340 -0.94680 0.28051 -1.87084 2.25421 -1.78895 2.34289 0.18475 2.38730 0.23595 -1.92219 3.13599 0.00695 -1.08295 2.07119 1.09681 -2.03223 3.13112 -0.02091 0.00065 3.13181 -3.12886 0.01138 0.00118 3.14141 -3.13718 0.00596 -0.00778 3.13536 3.14108 -0.00926 0.01194 -3.13841 -0.00103 3.13992 -3.13204 0.00890 -0.00202 3.14097 3.13804 -0.00215 -0.00624 3.13447 -3.13901 0.00169 -0.00037 3.14145 -3.14132 0.00050 -3.13359 0.00795 0.00661 -3.13503 3.13765 -0.00389 -0.00306 3.13858 -0.00015 -0.00034 -0.00020 0.00002 -0.00013 0.00006 0.00006 -0.00003 0.00010 0.00007 0.00021 0.00003 0.00005 0.00012 0.00000 0.00008 0.00020 0.00005 0.00005 0.00003 0.00016 0.00006 0.00004 0.00004 0.00009 0.00009 0.00003 0.00001 0.00002 0.00004 0.00014 0.00000 0.00023 0.00003 0.00028 0.00004 0.00018 0.00004 0.00003 0.00013 0.00005 -0.00000 0.00004 0.00004 -0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00008 -0.00001 0.00008 0.00006 -0.00003 -0.00003 -0.00003 0.00008 0.00003 -0.00007 0.00001 -0.00001 -0.00009 0.00009 0.00000 0.00001 0.00005 -0.00001 -0.00002 -0.00001 -0.00002 -0.00006 0.00009 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 -0.00003 0.00004 -0.00001 0.00003 -0.00003 0.00000 0.00002 0.00004 -0.00005 -0.00003 -0.00001 0.00004 0.00008 -0.00005 -0.00003 0.00008 -0.00006 -0.00002 -0.00001 0.00003 -0.00002 0.00008 0.00008 -0.00017 -0.00002 0.00005 0.00003 -0.00003 0.00002 0.00004 0.00002 0.00002 -0.00001 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 0.00004 0.00004 0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00003 0.00004 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00006 -0.00009 -0.00003 -0.00003 -0.00007 -0.00000 -0.00002 -0.00006 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-0.00023 -0.00013 -0.00020 0.00010 0.00009 0.00009 0.00010 0.00009 0.00009 0.00005 0.00005 0.00004 0.00011 0.00012 0.00009 0.00016 0.00017 0.00015 0.00010 0.00011 0.00008 0.00036 0.00040 0.00034 0.00038 0.00037 0.00041 -0.00005 -0.00004 0.00001 0.00002 0.00006 0.00007 0.00000 0.00001 0.00005 0.00005 0.00001 0.00001 -0.00005 -0.00006 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 3.32923 2.75280 2.69177 2.83043 2.74281 2.53251 2.51923 2.95349 2.88275 2.90313 2.93466 2.06045 2.05638 2.87572 2.06537 2.64734 2.63831 2.06325 2.06352 2.06264 2.64099 2.63529 2.06330 2.06136 2.07299 2.62184 2.04765 2.04890 2.63123 2.05148 2.63311 2.04361 2.63756 2.04805 2.62878 2.04545 2.62765 2.04575 2.05302 1.78677 1.80757 1.86144 2.04762 2.05146 1.75433 1.86370 1.97493 1.95373 1.91279 1.99066 1.81695 1.92177 1.95083 1.94202 1.94743 1.88525 1.81768 1.97191 1.83869 1.98058 1.94458 1.90469 2.08962 2.15124 2.04227 1.90371 1.93193 1.96011 1.88562 1.89424 1.88644 2.08729 2.12321 2.07261 1.87868 1.89377 1.97978 1.89708 1.91316 1.89977 2.08346 2.08778 2.11191 2.16946 2.00631 2.10741 2.11502 2.09414 2.07403 2.10902 2.07985 2.09428 2.07060 2.11213 2.10046 2.07520 2.11063 2.09735 2.08184 2.10679 2.09455 2.14913 2.02919 2.10487 2.08433 2.08625 2.11261 0.91065 3.08185 -0.71722 1.43976 -2.76563 -0.68900 -2.72983 1.34897 -2.73381 1.50855 -0.69584 -3.03631 1.19683 -0.91659 -1.02092 -3.07097 1.09881 -0.00253 3.14034 0.00210 -3.13972 0.24675 2.32998 -1.85774 2.21967 -1.98029 0.11517 -1.83682 0.24640 2.34187 0.81437 -2.33915 -1.08955 2.04012 3.00931 -0.14421 -0.91227 -2.98466 1.18832 1.02995 -1.04244 3.13054 -3.04735 1.16344 -0.94676 0.28062 -1.87071 2.25430 -1.78879 2.34306 0.18490 2.38740 0.23606 -1.92211 3.13635 0.00735 -1.08261 2.07157 1.09718 -2.03182 3.13106 -0.02095 0.00066 3.13184 -3.12879 0.01145 0.00118 3.14142 -3.13713 0.00601 -0.00777 3.13537 3.14103 -0.00933 0.01193 -3.13843 -0.00104 3.13992 -3.13207 0.00889 -0.00203 3.14097 3.13803 -0.00215 -0.00623 3.13446 -3.13899 0.00171 -0.00037 3.14146 -3.14133 0.00050 -3.13360 0.00796 0.00659 -3.13503 3.13766 -0.00390 -0.00304 3.13859 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000345 0.000062 0.001774 0.000292 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.325943e-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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 3 7 5 11 13 19 6 8 9 7 21 22 10 23 12 13 24 25 26 14 15 27 28 29 16 30 31 17 32 18 33 19 34 20 35 20 36 37 1.7618 1.4567 1.4244 1.4978 1.4514 1.3401 1.3331 1.5629 1.5255 1.5363 1.5529 1.0903 1.0882 1.5218 1.093 1.4009 1.3961 1.0918 1.092 1.0915 1.3976 1.3945 1.0918 1.0908 1.097 1.3874 1.0836 1.0842 1.3924 1.0856 1.3934 1.0814 1.3957 1.0838 1.3911 1.0824 1.3905 1.0826 1.0864 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-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 3 2 2 5 13 3 3 3 6 6 8 5 5 5 7 7 21 2 2 2 6 6 10 5 5 12 5 5 5 24 24 25 7 7 14 3 3 3 27 27 28 8 8 16 4 4 8 10 10 17 10 10 18 12 12 19 14 14 20 15 15 20 4 4 16 1 1 17 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 5 11 11 19 6 8 9 8 9 9 7 21 22 21 22 22 6 10 23 10 23 23 12 13 13 24 25 26 25 26 26 14 15 15 27 28 29 28 29 29 16 30 30 8 31 31 17 32 32 18 33 33 19 34 34 20 35 35 20 36 36 16 37 37 17 18 18 102.3747 103.5648 106.6518 117.3184 117.5411 100.5156 106.7803 113.1548 111.9421 109.5954 114.0562 104.1036 110.1107 111.7756 111.2713 111.578 108.0135 104.1471 112.9821 105.3496 113.4783 111.4155 109.1299 119.7266 123.2576 117.0126 109.076 110.6904 112.3088 108.0374 108.5301 108.0841 119.5907 121.6535 118.752 107.6403 108.5059 113.4328 108.6939 109.616 108.8496 119.3736 119.6218 121.0019 124.301 114.953 120.7459 121.1822 119.9843 118.8335 120.8375 119.1672 119.9934 118.6366 121.0166 120.3469 118.8993 120.9309 120.1698 119.2805 120.7103 120.0092 123.1351 116.2646 120.6003 119.4229 119.5325 121.0446 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 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 7 7 3 3 3 2 2 2 11 11 11 2 2 2 5 5 5 19 19 13 13 3 3 3 8 8 8 9 9 9 3 3 6 6 9 9 3 3 3 6 6 6 8 8 8 5 5 5 21 21 21 22 22 22 2 2 6 6 23 23 5 5 13 13 5 5 12 12 7 7 15 15 7 7 14 14 8 8 30 30 10 10 32 32 10 10 33 33 12 12 34 34 14 14 35 35 15 15 36 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 7 7 7 5 5 5 5 5 5 11 11 11 11 11 11 13 13 19 19 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 11 6 10 23 6 8 9 6 8 9 27 28 29 27 28 29 8 31 16 37 7 21 22 7 21 22 7 21 22 12 13 12 13 12 13 24 25 26 24 25 26 24 25 26 2 10 23 2 10 23 2 10 23 14 15 14 15 14 15 16 30 16 30 4 31 4 31 17 32 17 32 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 4 37 4 37 1 18 1 18 1 17 1 52.1757 176.5734 -41.0891 82.4967 -158.4548 -39.4808 -156.4124 77.2869 -156.6365 86.4319 -39.8688 -173.9667 68.5751 -52.5157 -58.4965 -175.9548 62.9544 -0.1448 179.9287 0.1199 -179.8924 14.1446 133.5078 -106.4329 127.1827 -113.4542 6.6052 -105.2355 14.1277 134.1871 46.6688 -134.0107 -62.417 116.9036 172.4279 -8.2515 -52.2747 -171.0138 68.0809 59.0063 -59.7328 179.3619 -174.6033 66.6576 -54.2477 16.0721 -107.191 129.1567 -102.4993 134.2376 10.5854 136.7822 13.519 -110.1332 179.679 0.3982 -62.0486 118.6706 62.8426 -116.4382 179.3998 -1.198 0.0375 179.4397 -179.2704 0.6521 0.0673 179.9898 -179.7473 0.3412 -0.4456 179.6429 179.9705 -0.5307 0.6839 -179.8174 -0.059 179.9039 -179.4528 0.5101 -0.116 179.9643 179.7965 -0.1232 -0.3574 179.5916 -179.852 0.097 -0.0212 179.9916 -179.9843 0.0284 -179.5417 0.4557 0.3787 -179.6239 179.7743 -0.2231 -0.1751 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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7.685167 7.260102 5.021314 8.011621 3.588718 4.260937 4.810131 1.772265 1.767404 0.000000 8.399728 3.279891 2.063809 4.407037 2.739689 4.152942 4.300495 2.920214 3.116442 4.947070 1.091849 3.426949 3.534503 6.167079 4.777262 4.323375 7.060469 5.871997 4.714188 6.916846 4.848203 4.714491 5.157502 3.528518 4.087695 2.671880 0.000000 7.656471 2.621040 2.074039 5.961782 3.429675 4.394594 3.889272 4.065249 3.966429 4.351866 1.090822 4.295001 5.025654 5.719280 3.877148 5.369114 6.524364 4.972407 6.084509 6.194146 5.153005 5.051930 4.621746 3.936476 5.041865 3.832657 1.773555 0.000000 8.838266 2.562177 2.139244 5.638137 2.863016 3.998501 3.851380 3.810323 2.684534 4.861648 1.096969 4.593176 4.497585 6.163708 4.875412 5.731822 7.235989 6.164704 6.141646 7.220135 4.433622 4.880396 4.393181 2.508257 3.761253 2.415248 1.788761 1.779450 0.000000 5.603291 3.580508 2.610544 3.874726 2.720088 2.992612 3.350340 2.153434 4.220948 3.052655 3.650023 1.083573 3.374234 3.650978 3.117680 2.155855 4.212922 3.749847 3.387321 4.239928 4.032026 2.624651 4.422806 4.823402 4.717470 4.602599 3.590558 3.991085 4.589184 0.000000 9.764464 5.057272 3.993246 2.048786 2.808157 3.909859 5.201484 2.161590 2.562918 6.101695 4.294199 3.382757 1.084235 6.745312 6.684390 3.798936 7.806776 7.750146 3.242636 8.245675 4.041369 4.099906 5.910548 3.639242 2.328846 2.356001 3.794105 5.328942 4.440647 4.293258 0.000000 4.867785 4.112319 4.618025 6.967699 4.429287 2.995442 2.718653 4.997030 5.511660 2.155950 6.037884 4.793648 6.151306 1.085595 3.390398 5.811123 2.138977 3.866766 6.802515 3.376795 3.339053 2.548273 2.785430 5.512446 5.641909 6.489368 6.613983 6.335813 6.505953 4.157587 6.643235 0.000000 4.878625 2.425315 2.684519 6.794864 3.930473 3.868010 2.742738 4.573554 5.106321 2.141064 3.354235 4.204774 5.933708 3.381547 1.081431 5.356623 3.870886 2.148853 6.532843 3.384286 4.802048 4.153384 3.453934 5.017413 5.962035 5.547874 4.063142 2.920960 4.104274 3.283492 6.520383 4.283104 0.000000 6.619719 6.027994 4.861120 3.368768 4.685526 5.135747 5.800645 3.399070 5.956228 5.406898 5.548571 2.156179 3.798875 5.654737 5.350714 1.083779 5.841481 5.538589 2.156650 5.773446 6.017578 4.514140 6.845908 6.808791 6.227235 6.085415 5.047441 5.891859 6.505477 2.503995 4.881373 6.058793 5.538747 0.000000 2.863823 5.857481 6.208711 8.282971 6.331209 5.150442 4.681836 6.553835 7.642861 3.413689 7.543245 5.847674 7.744306 2.158628 3.871838 6.539046 1.082401 3.399756 7.737774 2.149449 5.712100 4.509486 4.898308 7.729748 7.871709 8.509388 8.036226 7.580814 8.227801 5.009447 8.459059 2.472396 4.953267 6.363550 0.000000 2.862917 4.832182 4.946369 8.137192 5.997532 5.708110 4.702808 6.238175 7.362887 3.407377 5.633557 5.372657 7.573972 3.863754 2.157350 6.133132 3.398911 1.082561 7.497905 2.147345 6.681336 5.579653 5.316171 7.393600 8.111483 7.821375 6.112854 5.087522 6.503300 4.307367 8.366213 4.949273 2.486862 5.861704 4.288156 0.000000 9.057100 7.299090 5.979194 2.058946 5.354745 6.112574 7.189711 3.829466 6.129618 7.234889 6.412942 3.386144 3.255538 7.530948 7.408164 2.161511 7.968211 7.845642 1.086412 8.106753 6.718008 5.609646 8.175705 7.175184 6.126256 6.006265 5.639908 7.027373 7.144113 4.300228 4.102923 7.686630 7.463465 2.496327 8.432896 8.224726 0.000000 C16H17ClN2O 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 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5045393 0.1862123 0.1556019 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= 566 566 566 566 566 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1648.4508495041 37 37 37 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 -0.0420568077 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1649.9105389124 37 37 37 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 -0.0422661094 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1648.2266894470 37 37 37 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 -0.0421669138 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1648.0215205919 37 37 37 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 -0.0421626085 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1647.3142936737 37 37 37 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 -0.0421277810 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1646.4028952989 37 37 37 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 -0.0420814461 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1645.4268684157 37 37 37 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 -0.0420290587 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1647.4137577845 37 37 37 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 -0.0421301354 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1647.3295269112 37 37 37 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 -0.0421281590 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= 550 RedAO= T EigKep= 1.00D-06 NBF= 550 NBsUse= 549 1.00D-06 EigRej= 7.33D-07 NBFU= 549 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= 566 566 566 566 566 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1264.58666900517 -1264.79386358277 -0.207194577603 -1265.05010739824 -0.256243815470 -1265.06196600336 -0.011858605120 -1265.07050380500 -0.008537801638 -1265.07114355030 -0.000639745301 -1265.07120098855 -0.000057438248 -1265.07120270390 -0.000001715355 -1265.07120334094 -0.000000637041 -1265.07120338547 -0.000000044525 -1265.07120338987 -0.000000004399 -1265.07120339033 -0.000000000466 -1265.07120339028 0.000000000051 -1265.07120339044 -0.000000000165 -1265.07120339034 0.000000000107 -1265.07120339 15 1.261038032134e+03 -6.291525433549e+03 2.102403097475e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363551 LenY= 6605038081 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. -1.64141630e-01 -6.12762071e-01 -2.30460309e-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 17 8 7 7 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 -0.013718054 -0.000035210 -0.005073806 0.009296097 -0.018599471 -0.005092189 -0.002092115 0.011358570 -0.010176104 0.006505692 0.010030529 0.004471224 0.002016652 0.005408973 0.005958644 -0.001647218 0.001034783 0.008249690 -0.007280946 -0.004196761 0.008768558 -0.000216108 -0.000670308 -0.000143846 0.005717412 -0.000899031 0.001872744 -0.000173078 -0.001198402 0.000108297 0.004160694 0.001168463 -0.007166172 -0.004152127 -0.003745291 -0.002022424 0.007525517 -0.005114585 0.003815211 0.000653461 0.000494906 0.005473165 0.003629105 -0.000646399 -0.003752465 -0.004407135 0.000248462 -0.002642356 -0.003428405 0.000515670 0.004317463 0.000235745 -0.000710162 -0.005460381 -0.006723337 0.006102189 -0.003013892 0.005772994 0.000165160 0.002200018 0.000514442 -0.000302752 -0.000254449 0.000054734 -0.000052647 -0.001115998 0.000695974 -0.000037068 -0.000675498 -0.000884975 -0.001733341 -0.000753490 -0.000511936 0.000690600 0.001167059 0.000032038 0.000745128 -0.001019647 -0.000229359 0.001826277 0.000365895 -0.001147643 -0.001499622 -0.000381816 0.000812553 -0.001606828 0.001822015 0.000311868 -0.000916813 0.000162400 0.000363967 -0.000066578 0.000122334 0.000361834 0.000079383 0.000941190 0.001964737 0.000462572 0.000688561 -0.001466070 0.000300668 -0.000770926 -0.001231221 0.000005528 0.000277020 -0.000726073 -0.000098453 -0.001005509 -0.000589714 0.001491860 -0.000260520 0.018599471 0.004156070 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1265.07388381430 -1265.07439474521 -0.000510930907 -1265.07439265972 0.000002085487 -1265.07440066967 -0.000008009955 -1265.07440100741 -0.000000337731 -1265.07440109275 -0.000000085348 -1265.07440109484 -0.000000002089 -1265.07440109533 -0.000000000485 -1265.07440109519 0.000000000141 -1265.07440109530 -0.000000000111 -1265.07440109507 0.000000000226 -1265.07440109523 -0.000000000156 -1265.07440110 12 1.260495531057e+03 -6.259680528405e+03 2.086823197501e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363551 LenY= 6605038081 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) PT99974.600S Fri Nov 26 04:13:13 2021 -2.33325496e-01 -5.99144455e-01 -2.75863824e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1265.0744011 2.797E-9 1.274E-4 -0.7695253,-7.5731928,8.3427181,-7.4654072,-2.480711,-5.7662944 C01 [X(C16H17Cl1N2O1)] 0.4757128 -0.371156 0.354198 0.000142144 -0.000000373 0.000053781 -0.000229875 0.000442406 0.000017311 0.000304118 -0.000461146 0.000111473 -0.000008121 0.000000672 0.000000048 -0.000139880 -0.000096821 -0.000192292 0.000122348 0.000212138 0.000098641 0.000274904 -0.000283030 -0.000372552 0.000033386 -0.000037068 0.000064359 -0.000032367 0.000015874 0.000041985 0.000036991 -0.000052004 -0.000010134 -0.000239381 0.000050059 0.000079099 -0.000010425 -0.000067076 -0.000005782 0.000125919 0.000158706 0.000074671 -0.000149559 -0.000034964 0.000098845 0.000116120 0.000066969 0.000003693 -0.000161141 -0.000054782 -0.000093646 0.000196189 0.000026567 0.000182599 0.000070917 0.000002316 0.000009058 0.000133199 0.000173213 0.000068042 -0.000539502 -0.000007378 -0.000299589 -0.000043806 0.000039216 0.000068061 -0.000066392 -0.000012742 -0.000015423 -0.000019324 0.000038077 0.000067947 0.000027660 -0.000042411 -0.000004960 0.000034093 0.000013075 0.000050234 0.000024066 0.000011115 -0.000017228 0.000010958 0.000036137 -0.000015741 -0.000003315 -0.000021176 -0.000037836 0.000081228 -0.000040783 0.000012044 -0.000019417 -0.000020391 -0.000007088 0.000004963 -0.000022324 0.000007483 0.000022936 -0.000003771 0.000037316 -0.000024974 -0.000018647 -0.000035815 -0.000035626 -0.000017211 -0.000013784 -0.000020883 -0.000005794 0.000034619 0.000010438 -0.000004782 -0.000045884 -0.000028588 0.000018133 -0.000013555 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization pyrisoxazole_RS CONF33 gas EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] 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 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pyrisoxazole_RS CONF33 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 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 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 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 14.2400000 5.6000000 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 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/pyrisoxazole_RS/gas/CONF33/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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 3 7 5 11 13 19 6 8 9 7 21 22 10 23 12 13 24 25 26 14 15 27 28 29 16 30 31 17 32 18 33 19 34 20 35 20 36 37 1.7618 1.4567 1.4244 1.4978 1.4514 1.3401 1.3331 1.5629 1.5255 1.5363 1.5529 1.0903 1.0882 1.5218 1.093 1.4009 1.3961 1.0918 1.092 1.0915 1.3976 1.3945 1.0918 1.0908 1.097 1.3874 1.0836 1.0842 1.3924 1.0856 1.3934 1.0814 1.3957 1.0838 1.3911 1.0824 1.3905 1.0826 1.0864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 3 2 2 5 13 3 3 3 6 6 8 5 5 5 7 7 21 2 2 2 6 6 10 5 5 12 5 5 5 24 24 25 7 7 14 3 3 3 27 27 28 8 8 16 4 4 8 10 10 17 10 10 18 12 12 19 14 14 20 15 15 20 4 4 16 1 1 17 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 5 11 11 19 6 8 9 8 9 9 7 21 22 21 22 22 6 10 23 10 23 23 12 13 13 24 25 26 25 26 26 14 15 15 27 28 29 28 29 29 16 30 30 8 31 31 17 32 32 18 33 33 19 34 34 20 35 35 20 36 36 16 37 37 17 18 18 102.3747 103.5648 106.6518 117.3184 117.5411 100.5156 106.7803 113.1548 111.9421 109.5954 114.0562 104.1036 110.1107 111.7756 111.2713 111.578 108.0135 104.1471 112.9821 105.3496 113.4783 111.4155 109.1299 119.7266 123.2576 117.0126 109.076 110.6904 112.3088 108.0374 108.5301 108.0841 119.5907 121.6535 118.752 107.6403 108.5059 113.4328 108.6939 109.616 108.8496 119.3736 119.6218 121.0019 124.301 114.953 120.7459 121.1822 119.9843 118.8335 120.8375 119.1672 119.9934 118.6366 121.0166 120.3469 118.8993 120.9309 120.1698 119.2805 120.7103 120.0092 123.1351 116.2646 120.6003 119.4229 119.5325 121.0446 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 3 3 3 2 2 2 11 11 11 2 2 2 5 5 5 19 19 13 13 3 3 3 8 8 8 9 9 9 3 3 6 6 9 9 3 3 3 6 6 6 8 8 8 5 5 5 21 21 21 22 22 22 2 2 6 6 23 23 5 5 13 13 5 5 12 12 7 7 15 15 7 7 14 14 8 8 30 30 10 10 32 32 10 10 33 33 12 12 34 34 14 14 35 35 15 15 36 36 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 7 7 7 5 5 5 5 5 5 11 11 11 11 11 11 13 13 19 19 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 11 6 10 23 6 8 9 6 8 9 27 28 29 27 28 29 8 31 16 37 7 21 22 7 21 22 7 21 22 12 13 12 13 12 13 24 25 26 24 25 26 24 25 26 2 10 23 2 10 23 2 10 23 14 15 14 15 14 15 16 30 16 30 4 31 4 31 17 32 17 32 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 4 37 4 37 1 18 1 18 1 17 1 17 52.1757 176.5734 -41.0891 82.4967 -158.4548 -39.4808 -156.4124 77.2869 -156.6365 86.4319 -39.8688 -173.9667 68.5751 -52.5157 -58.4965 -175.9548 62.9544 -0.1448 179.9287 0.1199 -179.8924 14.1446 133.5078 -106.4329 127.1827 -113.4542 6.6052 -105.2355 14.1277 134.1871 46.6688 -134.0107 -62.417 116.9036 172.4279 -8.2515 -52.2747 -171.0138 68.0809 59.0063 -59.7328 179.3619 -174.6033 66.6576 -54.2477 16.0721 -107.191 129.1567 -102.4993 134.2376 10.5854 136.7822 13.519 -110.1332 179.679 0.3982 -62.0486 118.6706 62.8426 -116.4382 179.3998 -1.198 0.0375 179.4397 -179.2704 0.6521 0.0673 179.9898 -179.7473 0.3412 -0.4456 179.6429 179.9705 -0.5307 0.6839 -179.8174 -0.059 179.9039 -179.4528 0.5101 -0.116 179.9643 179.7965 -0.1232 -0.3574 179.5916 -179.852 0.097 -0.0212 179.9916 -179.9843 0.0284 -179.5417 0.4557 0.3787 -179.6239 179.7743 -0.2231 -0.1751 179.8275 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00070 0.00264 0.00342 0.00494 0.00711 0.01468 0.01527 0.01605 0.01727 0.01740 0.01769 0.02032 0.02060 0.02243 0.02434 0.02550 0.02600 0.02753 0.02838 0.02946 0.02996 0.03027 0.03469 0.03845 0.04039 0.04114 0.04426 0.04443 0.04641 0.04823 0.05617 0.06018 0.06084 0.06156 0.06836 0.07260 0.07694 0.08730 0.11024 0.11152 0.11299 0.11570 0.11886 0.12014 0.12093 0.12615 0.12906 0.13009 0.13370 0.13643 0.14384 0.15167 0.15475 0.15853 0.17174 0.17532 0.18177 0.18654 0.19180 0.19486 0.19731 0.20587 0.20941 0.22038 0.22278 0.23729 0.24241 0.24852 0.25439 0.26373 0.26929 0.28491 0.29237 0.29833 0.30436 0.31924 0.32292 0.32807 0.33459 0.33604 0.33755 0.33776 0.34042 0.34433 0.34531 0.34546 0.34895 0.35235 0.35689 0.35953 0.36028 0.36141 0.36276 0.36654 0.36980 0.41099 0.42109 0.42573 0.43407 0.46393 0.46457 0.46597 0.49885 0.50596 0.54415 Angle between quadratic step and forces= 81.09 degrees. 1 2 3 0.03711974 0.00047467 0.00000009 0.00022078 0.00002174 0.00002174 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 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 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 3.32923 2.75284 2.69174 2.83042 2.74283 2.53249 2.51921 2.95346 2.88275 2.90311 2.93465 2.06046 2.05638 2.87570 2.06538 2.64734 2.63830 2.06325 2.06352 2.06264 2.64099 2.63527 2.06330 2.06135 2.07297 2.62183 2.04766 2.04891 2.63123 2.05148 2.63312 2.04361 2.63755 2.04805 2.62876 2.04544 2.62763 2.04574 2.05302 1.78677 1.80755 1.86142 2.04759 2.05148 1.75433 1.86367 1.97492 1.95376 1.91280 1.99066 1.81695 1.92179 1.95085 1.94205 1.94740 1.88519 1.81771 1.97191 1.83870 1.98057 1.94457 1.90468 2.08962 2.15125 2.04225 1.90374 1.93191 1.96016 1.88561 1.89421 1.88642 2.08725 2.12325 2.07261 1.87868 1.89378 1.97978 1.89707 1.91316 1.89978 2.08346 2.08779 2.11188 2.16946 2.00631 2.10741 2.11503 2.09412 2.07404 2.10901 2.07986 2.09428 2.07060 2.11214 2.10045 2.07518 2.11064 2.09736 2.08184 2.10679 2.09456 2.14911 2.02920 2.10487 2.08432 2.08624 2.11263 0.91064 3.08179 -0.71714 1.43984 -2.76556 -0.68907 -2.72991 1.34891 -2.73382 1.50852 -0.69584 -3.03629 1.19686 -0.91657 -1.02096 -3.07099 1.09876 -0.00253 3.14035 0.00209 -3.13971 0.24687 2.33015 -1.85760 2.21976 -1.98015 0.11528 -1.83671 0.24658 2.34201 0.81452 -2.33893 -1.08938 2.04035 3.00943 -0.14402 -0.91237 -2.98475 1.18824 1.02985 -1.04253 3.13046 -3.04740 1.16340 -0.94680 0.28051 -1.87084 2.25421 -1.78895 2.34289 0.18475 2.38730 0.23595 -1.92219 3.13599 0.00695 -1.08295 2.07119 1.09681 -2.03223 3.13112 -0.02091 0.00065 3.13181 -3.12886 0.01138 0.00118 3.14141 -3.13718 0.00596 -0.00778 3.13536 3.14108 -0.00926 0.01194 -3.13841 -0.00103 3.13992 -3.13204 0.00890 -0.00202 3.14097 3.13804 -0.00215 -0.00624 3.13447 -3.13901 0.00169 -0.00037 3.14145 -3.14132 0.00050 -3.13359 0.00795 0.00661 -3.13503 3.13765 -0.00389 -0.00306 3.13858 -0.00015 -0.00034 -0.00020 0.00002 -0.00013 0.00006 0.00006 -0.00003 0.00010 0.00007 0.00021 0.00003 0.00005 0.00012 0.00000 0.00008 0.00020 0.00005 0.00005 0.00003 0.00016 0.00006 0.00004 0.00004 0.00009 0.00009 0.00003 0.00001 0.00002 0.00004 0.00014 0.00000 0.00023 0.00003 0.00028 0.00004 0.00018 0.00004 0.00003 0.00013 0.00005 -0.00000 0.00004 0.00004 -0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00008 -0.00001 0.00008 0.00006 -0.00003 -0.00003 -0.00003 0.00008 0.00003 -0.00007 0.00001 -0.00001 -0.00009 0.00009 0.00000 0.00001 0.00005 -0.00001 -0.00002 -0.00001 -0.00002 -0.00006 0.00009 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 -0.00003 0.00004 -0.00001 0.00003 -0.00003 0.00000 0.00002 0.00004 -0.00005 -0.00003 -0.00001 0.00004 0.00008 -0.00005 -0.00003 0.00008 -0.00006 -0.00002 -0.00001 0.00003 -0.00002 0.00008 0.00008 -0.00017 -0.00002 0.00005 0.00003 -0.00003 0.00002 0.00004 0.00002 0.00002 -0.00001 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 0.00004 0.00004 0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00003 0.00004 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00006 -0.00009 -0.00003 -0.00003 -0.00007 -0.00000 -0.00002 -0.00006 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00006 -0.00008 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00105 -0.00201 -0.00079 -0.00101 -0.00026 -0.00002 0.00001 -0.00189 -0.00001 0.00062 0.00335 0.00008 0.00019 -0.00046 -0.00006 0.00013 0.00045 0.00009 0.00007 0.00011 0.00053 -0.00026 0.00007 0.00014 0.00032 0.00018 0.00016 -0.00001 -0.00036 0.00024 0.00059 -0.00001 0.00051 0.00007 0.00101 0.00015 0.00021 0.00016 0.00006 0.00361 -0.00095 -0.00007 -0.00008 0.00029 -0.00198 0.00162 -0.00048 0.00015 0.00067 -0.00019 -0.00032 0.00228 -0.00058 0.00376 -0.00459 -0.00041 0.00292 0.00100 0.00060 -0.00352 -0.00066 0.00004 -0.00020 0.00025 -0.00004 0.00003 0.00055 -0.00038 0.00026 -0.00036 -0.00009 -0.00157 0.00149 0.00013 0.00019 0.00025 -0.00021 0.00015 0.00000 -0.00035 0.00023 -0.00033 0.00010 -0.00020 0.00033 -0.00014 -0.00006 -0.00063 0.00068 -0.00025 0.00064 -0.00038 -0.00024 0.00003 0.00021 0.00047 -0.00019 -0.00027 0.00059 -0.00050 -0.00009 -0.00004 0.00023 -0.00019 0.00033 0.00054 -0.00087 -0.00212 -0.00276 0.01896 0.01717 0.01815 -0.01488 -0.01478 -0.01543 -0.01408 -0.01398 -0.01463 0.00121 0.00080 0.00121 -0.00009 -0.00050 -0.00009 -0.00032 -0.00027 0.00041 0.00025 0.02505 0.03042 0.03106 0.02593 0.03130 0.03194 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-0.02662 -0.03121 -0.02468 -0.02927 -0.02804 -0.03263 0.00150 0.00109 0.00059 0.00018 -0.00113 -0.00118 -0.00018 -0.00023 -0.00397 -0.00387 0.00049 0.00059 0.00355 0.00529 -0.00099 0.00075 -0.00051 -0.00021 -0.00009 0.00022 0.00028 -0.00056 0.00017 -0.00066 0.00070 0.00120 -0.00105 -0.00055 -0.00000 0.00016 -0.00030 -0.00014 -0.00094 -0.00058 -0.00011 0.00025 0.00046 0.00010 -0.00004 -0.00040 3.32818 2.75086 2.69095 2.82942 2.74256 2.53248 2.51922 2.95155 2.88274 2.90373 2.93798 2.06053 2.05657 2.87523 2.06532 2.64746 2.63875 2.06333 2.06359 2.06274 2.64152 2.63502 2.06336 2.06149 2.07329 2.62201 2.04782 2.04889 2.63087 2.05172 2.63371 2.04360 2.63806 2.04812 2.62977 2.04559 2.62784 2.04591 2.05308 1.79030 1.80654 1.86138 2.04756 2.05177 1.75228 1.86531 1.97446 1.95393 1.91350 1.99045 1.81645 1.92412 1.95032 1.94587 1.94285 1.88476 1.82054 1.97296 1.83932 1.97707 1.94393 1.90469 2.08943 2.15150 2.04221 1.90377 1.93246 1.95977 1.88587 1.89385 1.88633 2.08567 2.12474 2.07275 1.87887 1.89403 1.97956 1.89722 1.91316 1.89943 2.08369 2.08747 2.11198 2.16927 2.00664 2.10728 2.11497 2.09349 2.07472 2.10876 2.08050 2.09390 2.07036 2.11217 2.10066 2.07565 2.11045 2.09709 2.08243 2.10629 2.09447 2.14907 2.02943 2.10468 2.08465 2.08678 2.11176 0.90845 3.07900 -0.69817 1.45703 -2.74738 -0.70394 -2.74468 1.33349 -2.74791 1.49454 -0.71048 -3.03506 1.19768 -0.91535 -1.02106 -3.07150 1.09866 -0.00284 3.14008 0.00250 -3.13946 0.27191 2.36055 -1.82653 2.24568 -1.94887 0.14724 -1.81038 0.27826 2.37436 0.81139 -2.34110 -1.09107 2.03963 3.00682 -0.14566 -0.91032 -2.98337 1.18961 1.02958 -1.04348 3.12950 -3.04704 1.16309 -0.94712 0.25258 -1.89994 2.22823 -1.82126 2.30941 0.15440 2.35604 0.20352 -1.95149 3.10937 -0.02426 -1.10764 2.04192 1.06877 -2.06486 3.13262 -0.01982 0.00125 3.13199 -3.12999 0.01021 0.00099 3.14118 -3.14115 0.00209 -0.00729 3.13595 -3.13855 -0.00397 0.01095 -3.13766 -0.00154 3.13971 -3.13213 0.00912 -0.00175 3.14041 3.13822 -0.00281 -0.00553 3.13567 -3.14006 0.00114 -0.00037 -3.14157 3.14156 0.00036 -3.13453 0.00737 0.00650 -3.13478 3.13811 -0.00380 -0.00310 3.13818 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000345 0.000062 0.197993 0.037091 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.069345e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1647.3295269112 37 37 37 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 -0.0421281590 0.000000 6.773266 0.000000 6.954377 1.456740 0.000000 9.288373 6.013179 4.732077 0.000000 7.572944 2.321420 1.497796 3.821620 0.000000 6.832063 2.349868 2.353827 4.776583 1.562902 0.000000 6.071617 1.424407 2.245079 6.012163 2.457066 1.552950 0.000000 7.635076 3.623155 2.426888 2.419486 1.525485 2.559601 3.626768 0.000000 9.024958 3.015141 2.532404 4.267164 1.536259 2.532438 3.397550 2.568617 0.000000 4.550078 2.457095 2.983139 6.462504 3.456635 2.571070 1.521753 4.185270 4.702532 0.000000 7.977538 2.332497 1.451442 5.124436 2.519026 3.696061 3.532037 3.216238 2.919568 4.271088 0.000000 6.609617 4.044190 2.859754 2.791188 2.531607 3.132351 3.896530 1.400910 3.864352 3.920446 3.737300 0.000000 8.898090 4.830017 3.628147 1.340138 2.571425 3.641785 4.887122 1.396128 2.932620 5.549469 4.087238 2.385029 0.000000 4.020371 3.747757 4.211140 6.938728 4.350178 3.145651 2.523736 4.874181 5.594166 1.397551 5.577839 4.474836 6.151057 0.000000 4.024730 2.812484 3.141437 6.847502 4.080440 3.648342 2.547103 4.642009 5.381680 1.394526 4.127509 4.135345 6.036360 2.402663 0.000000 7.112277 5.420314 4.181568 2.399867 3.804387 4.413078 5.254866 2.407110 4.971530 5.139369 4.860191 1.387412 2.715763 5.511421 5.251386 0.000000 2.728873 4.887236 5.242088 7.710029 5.519553 4.446218 3.815643 5.822128 6.862893 2.430423 6.534937 5.133863 7.092759 1.392389 2.789462 5.954067 0.000000 2.729873 4.205449 4.418482 7.622559 5.304563 4.814850 3.829060 5.623147 6.687162 2.424526 5.337563 4.832638 6.988450 2.781218 1.393386 5.706138 2.421485 0.000000 8.481846 6.232519 4.924917 1.333106 4.268882 5.060884 6.139728 2.743472 5.087350 6.271150 5.421649 2.393549 2.285888 6.648453 6.499780 1.395731 7.201798 7.058132 0.000000 1.761753 5.053955 5.309765 8.012884 5.906528 5.125052 4.309901 6.135225 7.320548 2.788346 6.417031 5.278451 7.456108 2.397077 2.402116 6.031741 1.391082 1.390484 7.381273 0.000000 7.666874 2.970218 3.190966 5.209219 2.191662 1.090347 2.197517 3.239280 2.507241 3.389132 4.373296 4.034622 4.030888 3.772435 4.580005 5.229844 5.128160 5.750861 5.686228 5.963729 0.000000 6.323461 3.203874 3.008187 4.542435 2.211034 1.088190 2.199725 2.572350 3.363633 2.603120 4.410184 2.774506 3.628659 2.768180 3.707576 3.897272 3.928166 4.639628 4.624258 4.715512 1.762624 0.000000 6.505416 2.011883 3.166947 6.908951 3.274585 2.201287 1.092952 4.564376 3.865642 2.144849 4.295287 4.942605 5.732294 2.828903 3.223060 6.290450 4.140472 4.420491 7.122682 4.773881 2.355062 2.881149 0.000000 9.132541 2.673192 2.717141 5.349801 2.156048 2.740631 3.192053 3.491712 1.091824 4.646014 3.019215 4.666649 4.012597 5.603079 5.343418 5.879696 6.924695 6.713210 6.117926 7.387105 2.553262 3.756437 3.399887 0.000000 9.519203 3.876259 3.467622 4.180812 2.176670 2.771149 3.940669 2.885788 1.091967 5.238148 3.990019 4.232797 2.914695 5.913696 6.094569 5.203618 7.206466 7.354500 5.135563 7.827585 2.404148 3.430671 4.292225 1.767142 0.000000 9.676910 3.624657 2.885704 4.102792 2.196476 3.505063 4.271875 2.816691 1.091501 5.491579 2.756276 4.121305 2.866085 6.477907 5.974529 5.075019 7.685167 7.260102 5.021314 8.011621 3.588718 4.260937 4.810131 1.772265 1.767404 0.000000 8.399728 3.279891 2.063809 4.407037 2.739689 4.152942 4.300495 2.920214 3.116442 4.947070 1.091849 3.426949 3.534503 6.167079 4.777262 4.323375 7.060469 5.871997 4.714188 6.916846 4.848203 4.714491 5.157502 3.528518 4.087695 2.671880 0.000000 7.656471 2.621040 2.074039 5.961782 3.429675 4.394594 3.889272 4.065249 3.966429 4.351866 1.090822 4.295001 5.025654 5.719280 3.877148 5.369114 6.524364 4.972407 6.084509 6.194146 5.153005 5.051930 4.621746 3.936476 5.041865 3.832657 1.773555 0.000000 8.838266 2.562177 2.139244 5.638137 2.863016 3.998501 3.851380 3.810323 2.684534 4.861648 1.096969 4.593176 4.497585 6.163708 4.875412 5.731822 7.235989 6.164704 6.141646 7.220135 4.433622 4.880396 4.393181 2.508257 3.761253 2.415248 1.788761 1.779450 0.000000 5.603291 3.580508 2.610544 3.874726 2.720088 2.992612 3.350340 2.153434 4.220948 3.052655 3.650023 1.083573 3.374234 3.650978 3.117680 2.155855 4.212922 3.749847 3.387321 4.239928 4.032026 2.624651 4.422806 4.823402 4.717470 4.602599 3.590558 3.991085 4.589184 0.000000 9.764464 5.057272 3.993246 2.048786 2.808157 3.909859 5.201484 2.161590 2.562918 6.101695 4.294199 3.382757 1.084235 6.745312 6.684390 3.798936 7.806776 7.750146 3.242636 8.245675 4.041369 4.099906 5.910548 3.639242 2.328846 2.356001 3.794105 5.328942 4.440647 4.293258 0.000000 4.867785 4.112319 4.618025 6.967699 4.429287 2.995442 2.718653 4.997030 5.511660 2.155950 6.037884 4.793648 6.151306 1.085595 3.390398 5.811123 2.138977 3.866766 6.802515 3.376795 3.339053 2.548273 2.785430 5.512446 5.641909 6.489368 6.613983 6.335813 6.505953 4.157587 6.643235 0.000000 4.878625 2.425315 2.684519 6.794864 3.930473 3.868010 2.742738 4.573554 5.106321 2.141064 3.354235 4.204774 5.933708 3.381547 1.081431 5.356623 3.870886 2.148853 6.532843 3.384286 4.802048 4.153384 3.453934 5.017413 5.962035 5.547874 4.063142 2.920960 4.104274 3.283492 6.520383 4.283104 0.000000 6.619719 6.027994 4.861120 3.368768 4.685526 5.135747 5.800645 3.399070 5.956228 5.406898 5.548571 2.156179 3.798875 5.654737 5.350714 1.083779 5.841481 5.538589 2.156650 5.773446 6.017578 4.514140 6.845908 6.808791 6.227235 6.085415 5.047441 5.891859 6.505477 2.503995 4.881373 6.058793 5.538747 0.000000 2.863823 5.857481 6.208711 8.282971 6.331209 5.150442 4.681836 6.553835 7.642861 3.413689 7.543245 5.847674 7.744306 2.158628 3.871838 6.539046 1.082401 3.399756 7.737774 2.149449 5.712100 4.509486 4.898308 7.729748 7.871709 8.509388 8.036226 7.580814 8.227801 5.009447 8.459059 2.472396 4.953267 6.363550 0.000000 2.862917 4.832182 4.946369 8.137192 5.997532 5.708110 4.702808 6.238175 7.362887 3.407377 5.633557 5.372657 7.573972 3.863754 2.157350 6.133132 3.398911 1.082561 7.497905 2.147345 6.681336 5.579653 5.316171 7.393600 8.111483 7.821375 6.112854 5.087522 6.503300 4.307367 8.366213 4.949273 2.486862 5.861704 4.288156 0.000000 9.057100 7.299090 5.979194 2.058946 5.354745 6.112574 7.189711 3.829466 6.129618 7.234889 6.412942 3.386144 3.255538 7.530948 7.408164 2.161511 7.968211 7.845642 1.086412 8.106753 6.718008 5.609646 8.175705 7.175184 6.126256 6.006265 5.639908 7.027373 7.144113 4.300228 4.102923 7.686630 7.463465 2.496327 8.432896 8.224726 0.000000 C16H17ClN2O 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 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5045393 0.1862123 0.1556019 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= 550 RedAO= T EigKep= 1.00D-06 NBF= 550 NBsUse= 549 1.00D-06 EigRej= 7.33D-07 NBFU= 549 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= 566 566 566 566 566 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.07440109524 -1265.07440110 1 1.260495530960e+03 -6.259680529894e+03 2.086823199086e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363551 LenY= 6605038081 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11426 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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= 840000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.95% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.59D-14 1.00D-09 XBig12= 2.40D+02 5.82D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.59D-14 1.00D-09 XBig12= 6.47D+01 2.30D+00. 111 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 5.50D-01 1.06D-01. 111 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 3.01D-03 4.75D-03. 111 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 1.10D-05 3.30D-04. 104 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 1.87D-08 9.03D-06. 39 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 2.25D-11 3.16D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 2.59D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 701 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.517 19.345 206.881 7.159 5.169 174.689 354.274 37.072 319.578 17.844 10.046 294.859 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT101848.200S Fri Nov 26 05:59:57 2021 -2.33325290e-01 -5.99144498e-01 -2.75863503e-01 2.54517380e+02 1.93446687e+01 2.06881499e+02 7.15876309e+00 5.16862969e+00 1.74689225e+02 -4.7132 -1.2843 -0.0013 -0.0010 -0.0005 2.9878 12.6341 31.6090 44.1826 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6160 31.6066 44.1783 71.7796 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-0.0788248 0.0507871 0.0294963 0.0659381 0.0125056 0.1316912 0.0150624 0.0741155 0.0275355 0.0351191 -0.0386539 0.0494281 -0.0826821 0.0271707 0.0583667 0.0074795 -0.0820649 0.0162692 0.0840236 -0.0099599 -0.0130742 0.0573023 0.0027965 0.135494 -0.0014145 0.0538607 -0.0003145 0.0402447 0.0643681 -0.0090628 -0.0292847 0.0036112 0.1335192 0.0006027 -0.033872 -0.0125492 -0.0322318 0.0465398 0.0629338 -0.0261234 0.0724406 -0.0982015 0.0290029 -0.0272644 0.0217036 0.092361 251.1391229|14.6127527|204.1247948|23.564061|3.6716478|180.8241851 0.000142142 -0.000000373 0.000053781 -0.000229881 0.000442412 0.000017314 0.000304124 -0.000461153 0.000111478 -0.000008120 0.000000679 0.000000046 -0.000139885 -0.000096819 -0.000192307 0.000122348 0.000212136 0.000098640 0.000274911 -0.000283039 -0.000372558 0.000033383 -0.000037073 0.000064362 -0.000032368 0.000015875 0.000041983 0.000036980 -0.000052000 -0.000010145 -0.000239384 0.000050061 0.000079099 -0.000010426 -0.000067071 -0.000005780 0.000125920 0.000158700 0.000074672 -0.000149559 -0.000034965 0.000098845 0.000116121 0.000066972 0.000003693 -0.000161140 -0.000054787 -0.000093645 0.000196187 0.000026567 0.000182595 0.000070920 0.000002314 0.000009062 0.000133195 0.000173214 0.000068041 -0.000539491 -0.000007378 -0.000299589 -0.000043805 0.000039216 0.000068064 -0.000066393 -0.000012741 -0.000015422 -0.000019324 0.000038078 0.000067947 0.000027660 -0.000042412 -0.000004960 0.000034093 0.000013076 0.000050236 0.000024066 0.000011115 -0.000017228 0.000010958 0.000036136 -0.000015741 -0.000003314 -0.000021175 -0.000037835 0.000081228 -0.000040783 0.000012043 -0.000019414 -0.000020387 -0.000007086 0.000004967 -0.000022324 0.000007485 0.000022936 -0.000003771 0.000037318 -0.000024979 -0.000018647 -0.000035810 -0.000035623 -0.000017211 -0.000013783 -0.000020884 -0.000005794 0.000034620 0.000010438 -0.000004782 -0.000045881 -0.000028587 0.000018134 -0.000013555 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 26-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/gas/CONF33/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrisoxazole_RS CONF33 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 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 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 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 14.2400000 5.6000000 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 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 570 A 550 A 550 873 570 76 76 1647.3295269112 37 37 37 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 -0.0421281590 0.000000 6.773266 0.000000 6.954377 1.456740 0.000000 9.288373 6.013179 4.732077 0.000000 7.572944 2.321420 1.497796 3.821620 0.000000 6.832063 2.349868 2.353827 4.776583 1.562902 0.000000 6.071617 1.424407 2.245079 6.012163 2.457066 1.552950 0.000000 7.635076 3.623155 2.426888 2.419486 1.525485 2.559601 3.626768 0.000000 9.024958 3.015141 2.532404 4.267164 1.536259 2.532438 3.397550 2.568617 0.000000 4.550078 2.457095 2.983139 6.462504 3.456635 2.571070 1.521753 4.185270 4.702532 0.000000 7.977538 2.332497 1.451442 5.124436 2.519026 3.696061 3.532037 3.216238 2.919568 4.271088 0.000000 6.609617 4.044190 2.859754 2.791188 2.531607 3.132351 3.896530 1.400910 3.864352 3.920446 3.737300 0.000000 8.898090 4.830017 3.628147 1.340138 2.571425 3.641785 4.887122 1.396128 2.932620 5.549469 4.087238 2.385029 0.000000 4.020371 3.747757 4.211140 6.938728 4.350178 3.145651 2.523736 4.874181 5.594166 1.397551 5.577839 4.474836 6.151057 0.000000 4.024730 2.812484 3.141437 6.847502 4.080440 3.648342 2.547103 4.642009 5.381680 1.394526 4.127509 4.135345 6.036360 2.402663 0.000000 7.112277 5.420314 4.181568 2.399867 3.804387 4.413078 5.254866 2.407110 4.971530 5.139369 4.860191 1.387412 2.715763 5.511421 5.251386 0.000000 2.728873 4.887236 5.242088 7.710029 5.519553 4.446218 3.815643 5.822128 6.862893 2.430423 6.534937 5.133863 7.092759 1.392389 2.789462 5.954067 0.000000 2.729873 4.205449 4.418482 7.622559 5.304563 4.814850 3.829060 5.623147 6.687162 2.424526 5.337563 4.832638 6.988450 2.781218 1.393386 5.706138 2.421485 0.000000 8.481846 6.232519 4.924917 1.333106 4.268882 5.060884 6.139728 2.743472 5.087350 6.271150 5.421649 2.393549 2.285888 6.648453 6.499780 1.395731 7.201798 7.058132 0.000000 1.761753 5.053955 5.309765 8.012884 5.906528 5.125052 4.309901 6.135225 7.320548 2.788346 6.417031 5.278451 7.456108 2.397077 2.402116 6.031741 1.391082 1.390484 7.381273 0.000000 7.666874 2.970218 3.190966 5.209219 2.191662 1.090347 2.197517 3.239280 2.507241 3.389132 4.373296 4.034622 4.030888 3.772435 4.580005 5.229844 5.128160 5.750861 5.686228 5.963729 0.000000 6.323461 3.203874 3.008187 4.542435 2.211034 1.088190 2.199725 2.572350 3.363633 2.603120 4.410184 2.774506 3.628659 2.768180 3.707576 3.897272 3.928166 4.639628 4.624258 4.715512 1.762624 0.000000 6.505416 2.011883 3.166947 6.908951 3.274585 2.201287 1.092952 4.564376 3.865642 2.144849 4.295287 4.942605 5.732294 2.828903 3.223060 6.290450 4.140472 4.420491 7.122682 4.773881 2.355062 2.881149 0.000000 9.132541 2.673192 2.717141 5.349801 2.156048 2.740631 3.192053 3.491712 1.091824 4.646014 3.019215 4.666649 4.012597 5.603079 5.343418 5.879696 6.924695 6.713210 6.117926 7.387105 2.553262 3.756437 3.399887 0.000000 9.519203 3.876259 3.467622 4.180812 2.176670 2.771149 3.940669 2.885788 1.091967 5.238148 3.990019 4.232797 2.914695 5.913696 6.094569 5.203618 7.206466 7.354500 5.135563 7.827585 2.404148 3.430671 4.292225 1.767142 0.000000 9.676910 3.624657 2.885704 4.102792 2.196476 3.505063 4.271875 2.816691 1.091501 5.491579 2.756276 4.121305 2.866085 6.477907 5.974529 5.075019 7.685167 7.260102 5.021314 8.011621 3.588718 4.260937 4.810131 1.772265 1.767404 0.000000 8.399728 3.279891 2.063809 4.407037 2.739689 4.152942 4.300495 2.920214 3.116442 4.947070 1.091849 3.426949 3.534503 6.167079 4.777262 4.323375 7.060469 5.871997 4.714188 6.916846 4.848203 4.714491 5.157502 3.528518 4.087695 2.671880 0.000000 7.656471 2.621040 2.074039 5.961782 3.429675 4.394594 3.889272 4.065249 3.966429 4.351866 1.090822 4.295001 5.025654 5.719280 3.877148 5.369114 6.524364 4.972407 6.084509 6.194146 5.153005 5.051930 4.621746 3.936476 5.041865 3.832657 1.773555 0.000000 8.838266 2.562177 2.139244 5.638137 2.863016 3.998501 3.851380 3.810323 2.684534 4.861648 1.096969 4.593176 4.497585 6.163708 4.875412 5.731822 7.235989 6.164704 6.141646 7.220135 4.433622 4.880396 4.393181 2.508257 3.761253 2.415248 1.788761 1.779450 0.000000 5.603291 3.580508 2.610544 3.874726 2.720088 2.992612 3.350340 2.153434 4.220948 3.052655 3.650023 1.083573 3.374234 3.650978 3.117680 2.155855 4.212922 3.749847 3.387321 4.239928 4.032026 2.624651 4.422806 4.823402 4.717470 4.602599 3.590558 3.991085 4.589184 0.000000 9.764464 5.057272 3.993246 2.048786 2.808157 3.909859 5.201484 2.161590 2.562918 6.101695 4.294199 3.382757 1.084235 6.745312 6.684390 3.798936 7.806776 7.750146 3.242636 8.245675 4.041369 4.099906 5.910548 3.639242 2.328846 2.356001 3.794105 5.328942 4.440647 4.293258 0.000000 4.867785 4.112319 4.618025 6.967699 4.429287 2.995442 2.718653 4.997030 5.511660 2.155950 6.037884 4.793648 6.151306 1.085595 3.390398 5.811123 2.138977 3.866766 6.802515 3.376795 3.339053 2.548273 2.785430 5.512446 5.641909 6.489368 6.613983 6.335813 6.505953 4.157587 6.643235 0.000000 4.878625 2.425315 2.684519 6.794864 3.930473 3.868010 2.742738 4.573554 5.106321 2.141064 3.354235 4.204774 5.933708 3.381547 1.081431 5.356623 3.870886 2.148853 6.532843 3.384286 4.802048 4.153384 3.453934 5.017413 5.962035 5.547874 4.063142 2.920960 4.104274 3.283492 6.520383 4.283104 0.000000 6.619719 6.027994 4.861120 3.368768 4.685526 5.135747 5.800645 3.399070 5.956228 5.406898 5.548571 2.156179 3.798875 5.654737 5.350714 1.083779 5.841481 5.538589 2.156650 5.773446 6.017578 4.514140 6.845908 6.808791 6.227235 6.085415 5.047441 5.891859 6.505477 2.503995 4.881373 6.058793 5.538747 0.000000 2.863823 5.857481 6.208711 8.282971 6.331209 5.150442 4.681836 6.553835 7.642861 3.413689 7.543245 5.847674 7.744306 2.158628 3.871838 6.539046 1.082401 3.399756 7.737774 2.149449 5.712100 4.509486 4.898308 7.729748 7.871709 8.509388 8.036226 7.580814 8.227801 5.009447 8.459059 2.472396 4.953267 6.363550 0.000000 2.862917 4.832182 4.946369 8.137192 5.997532 5.708110 4.702808 6.238175 7.362887 3.407377 5.633557 5.372657 7.573972 3.863754 2.157350 6.133132 3.398911 1.082561 7.497905 2.147345 6.681336 5.579653 5.316171 7.393600 8.111483 7.821375 6.112854 5.087522 6.503300 4.307367 8.366213 4.949273 2.486862 5.861704 4.288156 0.000000 9.057100 7.299090 5.979194 2.058946 5.354745 6.112574 7.189711 3.829466 6.129618 7.234889 6.412942 3.386144 3.255538 7.530948 7.408164 2.161511 7.968211 7.845642 1.086412 8.106753 6.718008 5.609646 8.175705 7.175184 6.126256 6.006265 5.639908 7.027373 7.144113 4.300228 4.102923 7.686630 7.463465 2.496327 8.432896 8.224726 0.000000 C16H17ClN2O 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 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5045393 0.1862123 0.1556019 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= 550 RedAO= T EigKep= 1.00D-06 NBF= 550 NBsUse= 549 1.00D-06 EigRej= 7.33D-07 NBFU= 549 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= 566 566 566 566 566 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.07440109538 -1265.07440110 1 1.260495531106e+03 -6.259680529514e+03 2.086823198560e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363551 LenY= 6605038081 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. PT773.500S Fri Nov 26 06:00:48 2021 GINC-DUBNIO PAULAPLA 26-Nov-2021 0 Wavefunction pyrisoxazole_RS CONF33 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.0744011 RMSD=5.814e-09 Dipole=0.475713,-0.3711558,0.3541984 Quadrupole=-0.7695247,-7.5731927,8.3427174,-7.4654054,-2.4807107,-5.7662942 PG=C01 [X(C16H17Cl1N2O1)] 0 -4.7305269175 -1.90720827 -1.3334423365 0 1.9515473145 -1.7745570356 -0.2337042551 0 2.015324834 -0.3727349031 -0.6247529088 0 1.9917316503 4.1602247396 0.7332870853 0 2.2152255761 0.3456020553 0.6742559137 0 1.2698580444 -0.4802711707 1.6053181083 0 0.9572426139 -1.7620334897 0.7861659519 0 1.7120310064 1.7713043565 0.4711009797 0 3.6572945739 0.2589724835 1.1967714958 0 -0.4604527498 -1.7981097295 0.2342875122 0 3.0710299301 -0.2647811439 -1.614963276 0 0.4752772053 1.9896202954 -0.1496469928 0 2.4200930717 2.8998955678 0.8883575304 0 -1.5445634973 -1.7974515119 1.1162468615 0 -0.7110616936 -1.8469765488 -1.1366647484 0 0.0189702393 3.2888022887 -0.3194215594 0 -2.8551828216 -1.8351587605 0.6476280457 0 -2.0162357326 -1.8800942978 -1.6234376718 0 0.8126261868 4.3417103511 0.1383541964 0 -3.0775276339 -1.8715305078 -0.7250876772 0 1.7798405331 -0.7216710288 2.5383240695 0 0.3631297259 0.0694370954 1.8499033687 0 1.1354462619 -2.6653527387 1.3750644196 0 3.9658559843 -0.7880689776 1.220722582 0 3.7240584295 0.6544556498 2.2124126497 0 4.3588645428 0.8131188483 0.5705958288 0 3.2065314864 0.795008545 -1.839952251 0 2.7480169818 -0.7763708771 -2.522614774 0 4.0242265049 -0.6960493508 -1.2851664909 0 -0.1056352992 1.1440032669 -0.4983638352 0 3.3835873644 2.8009477647 1.3756489321 0 -1.3723437701 -1.7657121985 2.1876246981 0 0.1229338084 -1.8508047452 -1.8250902891 0 -0.932997821 3.4883603073 -0.7974493787 0 -3.6918106338 -1.835075814 1.3343929057 0 -2.2085110005 -1.9113826631 -2.6883275807 0 0.4863933078 5.3714049407 0.0217685978 Gaussian 16 26-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/gas/CONF33/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyrisoxazole_RS CONF33 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 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 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 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 14.2400000 5.6000000 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 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 570 A 550 A 550 873 570 76 76 1647.3295269112 37 37 37 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 -0.0421281590 0.000000 6.773266 0.000000 6.954377 1.456740 0.000000 9.288373 6.013179 4.732077 0.000000 7.572944 2.321420 1.497796 3.821620 0.000000 6.832063 2.349868 2.353827 4.776583 1.562902 0.000000 6.071617 1.424407 2.245079 6.012163 2.457066 1.552950 0.000000 7.635076 3.623155 2.426888 2.419486 1.525485 2.559601 3.626768 0.000000 9.024958 3.015141 2.532404 4.267164 1.536259 2.532438 3.397550 2.568617 0.000000 4.550078 2.457095 2.983139 6.462504 3.456635 2.571070 1.521753 4.185270 4.702532 0.000000 7.977538 2.332497 1.451442 5.124436 2.519026 3.696061 3.532037 3.216238 2.919568 4.271088 0.000000 6.609617 4.044190 2.859754 2.791188 2.531607 3.132351 3.896530 1.400910 3.864352 3.920446 3.737300 0.000000 8.898090 4.830017 3.628147 1.340138 2.571425 3.641785 4.887122 1.396128 2.932620 5.549469 4.087238 2.385029 0.000000 4.020371 3.747757 4.211140 6.938728 4.350178 3.145651 2.523736 4.874181 5.594166 1.397551 5.577839 4.474836 6.151057 0.000000 4.024730 2.812484 3.141437 6.847502 4.080440 3.648342 2.547103 4.642009 5.381680 1.394526 4.127509 4.135345 6.036360 2.402663 0.000000 7.112277 5.420314 4.181568 2.399867 3.804387 4.413078 5.254866 2.407110 4.971530 5.139369 4.860191 1.387412 2.715763 5.511421 5.251386 0.000000 2.728873 4.887236 5.242088 7.710029 5.519553 4.446218 3.815643 5.822128 6.862893 2.430423 6.534937 5.133863 7.092759 1.392389 2.789462 5.954067 0.000000 2.729873 4.205449 4.418482 7.622559 5.304563 4.814850 3.829060 5.623147 6.687162 2.424526 5.337563 4.832638 6.988450 2.781218 1.393386 5.706138 2.421485 0.000000 8.481846 6.232519 4.924917 1.333106 4.268882 5.060884 6.139728 2.743472 5.087350 6.271150 5.421649 2.393549 2.285888 6.648453 6.499780 1.395731 7.201798 7.058132 0.000000 1.761753 5.053955 5.309765 8.012884 5.906528 5.125052 4.309901 6.135225 7.320548 2.788346 6.417031 5.278451 7.456108 2.397077 2.402116 6.031741 1.391082 1.390484 7.381273 0.000000 7.666874 2.970218 3.190966 5.209219 2.191662 1.090347 2.197517 3.239280 2.507241 3.389132 4.373296 4.034622 4.030888 3.772435 4.580005 5.229844 5.128160 5.750861 5.686228 5.963729 0.000000 6.323461 3.203874 3.008187 4.542435 2.211034 1.088190 2.199725 2.572350 3.363633 2.603120 4.410184 2.774506 3.628659 2.768180 3.707576 3.897272 3.928166 4.639628 4.624258 4.715512 1.762624 0.000000 6.505416 2.011883 3.166947 6.908951 3.274585 2.201287 1.092952 4.564376 3.865642 2.144849 4.295287 4.942605 5.732294 2.828903 3.223060 6.290450 4.140472 4.420491 7.122682 4.773881 2.355062 2.881149 0.000000 9.132541 2.673192 2.717141 5.349801 2.156048 2.740631 3.192053 3.491712 1.091824 4.646014 3.019215 4.666649 4.012597 5.603079 5.343418 5.879696 6.924695 6.713210 6.117926 7.387105 2.553262 3.756437 3.399887 0.000000 9.519203 3.876259 3.467622 4.180812 2.176670 2.771149 3.940669 2.885788 1.091967 5.238148 3.990019 4.232797 2.914695 5.913696 6.094569 5.203618 7.206466 7.354500 5.135563 7.827585 2.404148 3.430671 4.292225 1.767142 0.000000 9.676910 3.624657 2.885704 4.102792 2.196476 3.505063 4.271875 2.816691 1.091501 5.491579 2.756276 4.121305 2.866085 6.477907 5.974529 5.075019 7.685167 7.260102 5.021314 8.011621 3.588718 4.260937 4.810131 1.772265 1.767404 0.000000 8.399728 3.279891 2.063809 4.407037 2.739689 4.152942 4.300495 2.920214 3.116442 4.947070 1.091849 3.426949 3.534503 6.167079 4.777262 4.323375 7.060469 5.871997 4.714188 6.916846 4.848203 4.714491 5.157502 3.528518 4.087695 2.671880 0.000000 7.656471 2.621040 2.074039 5.961782 3.429675 4.394594 3.889272 4.065249 3.966429 4.351866 1.090822 4.295001 5.025654 5.719280 3.877148 5.369114 6.524364 4.972407 6.084509 6.194146 5.153005 5.051930 4.621746 3.936476 5.041865 3.832657 1.773555 0.000000 8.838266 2.562177 2.139244 5.638137 2.863016 3.998501 3.851380 3.810323 2.684534 4.861648 1.096969 4.593176 4.497585 6.163708 4.875412 5.731822 7.235989 6.164704 6.141646 7.220135 4.433622 4.880396 4.393181 2.508257 3.761253 2.415248 1.788761 1.779450 0.000000 5.603291 3.580508 2.610544 3.874726 2.720088 2.992612 3.350340 2.153434 4.220948 3.052655 3.650023 1.083573 3.374234 3.650978 3.117680 2.155855 4.212922 3.749847 3.387321 4.239928 4.032026 2.624651 4.422806 4.823402 4.717470 4.602599 3.590558 3.991085 4.589184 0.000000 9.764464 5.057272 3.993246 2.048786 2.808157 3.909859 5.201484 2.161590 2.562918 6.101695 4.294199 3.382757 1.084235 6.745312 6.684390 3.798936 7.806776 7.750146 3.242636 8.245675 4.041369 4.099906 5.910548 3.639242 2.328846 2.356001 3.794105 5.328942 4.440647 4.293258 0.000000 4.867785 4.112319 4.618025 6.967699 4.429287 2.995442 2.718653 4.997030 5.511660 2.155950 6.037884 4.793648 6.151306 1.085595 3.390398 5.811123 2.138977 3.866766 6.802515 3.376795 3.339053 2.548273 2.785430 5.512446 5.641909 6.489368 6.613983 6.335813 6.505953 4.157587 6.643235 0.000000 4.878625 2.425315 2.684519 6.794864 3.930473 3.868010 2.742738 4.573554 5.106321 2.141064 3.354235 4.204774 5.933708 3.381547 1.081431 5.356623 3.870886 2.148853 6.532843 3.384286 4.802048 4.153384 3.453934 5.017413 5.962035 5.547874 4.063142 2.920960 4.104274 3.283492 6.520383 4.283104 0.000000 6.619719 6.027994 4.861120 3.368768 4.685526 5.135747 5.800645 3.399070 5.956228 5.406898 5.548571 2.156179 3.798875 5.654737 5.350714 1.083779 5.841481 5.538589 2.156650 5.773446 6.017578 4.514140 6.845908 6.808791 6.227235 6.085415 5.047441 5.891859 6.505477 2.503995 4.881373 6.058793 5.538747 0.000000 2.863823 5.857481 6.208711 8.282971 6.331209 5.150442 4.681836 6.553835 7.642861 3.413689 7.543245 5.847674 7.744306 2.158628 3.871838 6.539046 1.082401 3.399756 7.737774 2.149449 5.712100 4.509486 4.898308 7.729748 7.871709 8.509388 8.036226 7.580814 8.227801 5.009447 8.459059 2.472396 4.953267 6.363550 0.000000 2.862917 4.832182 4.946369 8.137192 5.997532 5.708110 4.702808 6.238175 7.362887 3.407377 5.633557 5.372657 7.573972 3.863754 2.157350 6.133132 3.398911 1.082561 7.497905 2.147345 6.681336 5.579653 5.316171 7.393600 8.111483 7.821375 6.112854 5.087522 6.503300 4.307367 8.366213 4.949273 2.486862 5.861704 4.288156 0.000000 9.057100 7.299090 5.979194 2.058946 5.354745 6.112574 7.189711 3.829466 6.129618 7.234889 6.412942 3.386144 3.255538 7.530948 7.408164 2.161511 7.968211 7.845642 1.086412 8.106753 6.718008 5.609646 8.175705 7.175184 6.126256 6.006265 5.639908 7.027373 7.144113 4.300228 4.102923 7.686630 7.463465 2.496327 8.432896 8.224726 0.000000 C16H17ClN2O 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 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5045393 0.1862123 0.1556019 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= 550 RedAO= T EigKep= 1.00D-06 NBF= 550 NBsUse= 549 1.00D-06 EigRej= 7.33D-07 NBFU= 549 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= 566 566 566 566 566 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.07440109538 -1265.07440110 1 1.260495531106e+03 -6.259680529514e+03 2.086823198560e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363551 LenY= 6605038081 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 4.3046 288.03 0.0074 0.000 76 77 0.70071 -1264.91620928 2 Singlet-A 4.5795 270.74 0.0303 0.000 76 78 0.68859 76 79 0.10385 3 Singlet-A 4.6517 266.53 0.0031 0.000 76 78 -0.10213 76 79 0.68732 4 Singlet-A 4.7364 261.77 0.0032 0.000 74 77 0.69656 5 Singlet-A 4.7774 259.52 0.0031 0.000 76 80 0.69119 6 Singlet-A 5.0747 244.32 0.0000 0.000 74 78 0.18761 74 79 0.48304 74 80 -0.47485 7 Singlet-A 5.1350 241.45 0.0029 0.000 72 78 0.24588 72 79 0.12485 72 80 0.15616 75 77 0.34539 75 78 0.37800 75 79 -0.31511 75 80 -0.15587 8 Singlet-A 5.1974 238.55 0.0113 0.000 72 78 -0.12032 73 77 -0.10411 75 77 0.59383 75 78 -0.21878 75 79 0.18913 75 80 0.10437 9 Singlet-A 5.3137 233.33 0.0009 0.000 76 81 0.68716 10 Singlet-A 5.3839 230.29 0.0315 0.000 71 79 -0.20661 71 80 0.19976 73 77 0.59280 75 77 0.14015 PT42550.600S Fri Nov 26 06:45:16 2021 GINC-DUBNIO PAULAPLA 26-Nov-2021 0 Electronic spectrum pyrisoxazole_RS CONF33 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.0744011 RMSD=5.653e-09 PG=C01 [X(C16H17Cl1N2O1)] 0 -4.7305269175 -1.90720827 -1.3334423365 0 1.9515473145 -1.7745570356 -0.2337042551 0 2.015324834 -0.3727349031 -0.6247529088 0 1.9917316503 4.1602247396 0.7332870853 0 2.2152255761 0.3456020553 0.6742559137 0 1.2698580444 -0.4802711707 1.6053181083 0 0.9572426139 -1.7620334897 0.7861659519 0 1.7120310064 1.7713043565 0.4711009797 0 3.6572945739 0.2589724835 1.1967714958 0 -0.4604527498 -1.7981097295 0.2342875122 0 3.0710299301 -0.2647811439 -1.614963276 0 0.4752772053 1.9896202954 -0.1496469928 0 2.4200930717 2.8998955678 0.8883575304 0 -1.5445634973 -1.7974515119 1.1162468615 0 -0.7110616936 -1.8469765488 -1.1366647484 0 0.0189702393 3.2888022887 -0.3194215594 0 -2.8551828216 -1.8351587605 0.6476280457 0 -2.0162357326 -1.8800942978 -1.6234376718 0 0.8126261868 4.3417103511 0.1383541964 0 -3.0775276339 -1.8715305078 -0.7250876772 0 1.7798405331 -0.7216710288 2.5383240695 0 0.3631297259 0.0694370954 1.8499033687 0 1.1354462619 -2.6653527387 1.3750644196 0 3.9658559843 -0.7880689776 1.220722582 0 3.7240584295 0.6544556498 2.2124126497 0 4.3588645428 0.8131188483 0.5705958288 0 3.2065314864 0.795008545 -1.839952251 0 2.7480169818 -0.7763708771 -2.522614774 0 4.0242265049 -0.6960493508 -1.2851664909 0 -0.1056352992 1.1440032669 -0.4983638352 0 3.3835873644 2.8009477647 1.3756489321 0 -1.3723437701 -1.7657121985 2.1876246981 0 0.1229338084 -1.8508047452 -1.8250902891 0 -0.932997821 3.4883603073 -0.7974493787 0 -3.6918106338 -1.835075814 1.3343929057 0 -2.2085110005 -1.9113826631 -2.6883275807 0 0.4863933078 5.3714049407 0.0217685978 Gaussian 16 26-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/gas/CONF33/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrisoxazole_RS CONF33 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 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 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 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 14.2400000 5.6000000 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 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 1061 A 941 A 941 1364 1061 76 76 1647.3295269112 37 37 37 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 -0.0421281590 0.000000 6.773266 0.000000 6.954377 1.456740 0.000000 9.288373 6.013179 4.732077 0.000000 7.572944 2.321420 1.497796 3.821620 0.000000 6.832063 2.349868 2.353827 4.776583 1.562902 0.000000 6.071617 1.424407 2.245079 6.012163 2.457066 1.552950 0.000000 7.635076 3.623155 2.426888 2.419486 1.525485 2.559601 3.626768 0.000000 9.024958 3.015141 2.532404 4.267164 1.536259 2.532438 3.397550 2.568617 0.000000 4.550078 2.457095 2.983139 6.462504 3.456635 2.571070 1.521753 4.185270 4.702532 0.000000 7.977538 2.332497 1.451442 5.124436 2.519026 3.696061 3.532037 3.216238 2.919568 4.271088 0.000000 6.609617 4.044190 2.859754 2.791188 2.531607 3.132351 3.896530 1.400910 3.864352 3.920446 3.737300 0.000000 8.898090 4.830017 3.628147 1.340138 2.571425 3.641785 4.887122 1.396128 2.932620 5.549469 4.087238 2.385029 0.000000 4.020371 3.747757 4.211140 6.938728 4.350178 3.145651 2.523736 4.874181 5.594166 1.397551 5.577839 4.474836 6.151057 0.000000 4.024730 2.812484 3.141437 6.847502 4.080440 3.648342 2.547103 4.642009 5.381680 1.394526 4.127509 4.135345 6.036360 2.402663 0.000000 7.112277 5.420314 4.181568 2.399867 3.804387 4.413078 5.254866 2.407110 4.971530 5.139369 4.860191 1.387412 2.715763 5.511421 5.251386 0.000000 2.728873 4.887236 5.242088 7.710029 5.519553 4.446218 3.815643 5.822128 6.862893 2.430423 6.534937 5.133863 7.092759 1.392389 2.789462 5.954067 0.000000 2.729873 4.205449 4.418482 7.622559 5.304563 4.814850 3.829060 5.623147 6.687162 2.424526 5.337563 4.832638 6.988450 2.781218 1.393386 5.706138 2.421485 0.000000 8.481846 6.232519 4.924917 1.333106 4.268882 5.060884 6.139728 2.743472 5.087350 6.271150 5.421649 2.393549 2.285888 6.648453 6.499780 1.395731 7.201798 7.058132 0.000000 1.761753 5.053955 5.309765 8.012884 5.906528 5.125052 4.309901 6.135225 7.320548 2.788346 6.417031 5.278451 7.456108 2.397077 2.402116 6.031741 1.391082 1.390484 7.381273 0.000000 7.666874 2.970218 3.190966 5.209219 2.191662 1.090347 2.197517 3.239280 2.507241 3.389132 4.373296 4.034622 4.030888 3.772435 4.580005 5.229844 5.128160 5.750861 5.686228 5.963729 0.000000 6.323461 3.203874 3.008187 4.542435 2.211034 1.088190 2.199725 2.572350 3.363633 2.603120 4.410184 2.774506 3.628659 2.768180 3.707576 3.897272 3.928166 4.639628 4.624258 4.715512 1.762624 0.000000 6.505416 2.011883 3.166947 6.908951 3.274585 2.201287 1.092952 4.564376 3.865642 2.144849 4.295287 4.942605 5.732294 2.828903 3.223060 6.290450 4.140472 4.420491 7.122682 4.773881 2.355062 2.881149 0.000000 9.132541 2.673192 2.717141 5.349801 2.156048 2.740631 3.192053 3.491712 1.091824 4.646014 3.019215 4.666649 4.012597 5.603079 5.343418 5.879696 6.924695 6.713210 6.117926 7.387105 2.553262 3.756437 3.399887 0.000000 9.519203 3.876259 3.467622 4.180812 2.176670 2.771149 3.940669 2.885788 1.091967 5.238148 3.990019 4.232797 2.914695 5.913696 6.094569 5.203618 7.206466 7.354500 5.135563 7.827585 2.404148 3.430671 4.292225 1.767142 0.000000 9.676910 3.624657 2.885704 4.102792 2.196476 3.505063 4.271875 2.816691 1.091501 5.491579 2.756276 4.121305 2.866085 6.477907 5.974529 5.075019 7.685167 7.260102 5.021314 8.011621 3.588718 4.260937 4.810131 1.772265 1.767404 0.000000 8.399728 3.279891 2.063809 4.407037 2.739689 4.152942 4.300495 2.920214 3.116442 4.947070 1.091849 3.426949 3.534503 6.167079 4.777262 4.323375 7.060469 5.871997 4.714188 6.916846 4.848203 4.714491 5.157502 3.528518 4.087695 2.671880 0.000000 7.656471 2.621040 2.074039 5.961782 3.429675 4.394594 3.889272 4.065249 3.966429 4.351866 1.090822 4.295001 5.025654 5.719280 3.877148 5.369114 6.524364 4.972407 6.084509 6.194146 5.153005 5.051930 4.621746 3.936476 5.041865 3.832657 1.773555 0.000000 8.838266 2.562177 2.139244 5.638137 2.863016 3.998501 3.851380 3.810323 2.684534 4.861648 1.096969 4.593176 4.497585 6.163708 4.875412 5.731822 7.235989 6.164704 6.141646 7.220135 4.433622 4.880396 4.393181 2.508257 3.761253 2.415248 1.788761 1.779450 0.000000 5.603291 3.580508 2.610544 3.874726 2.720088 2.992612 3.350340 2.153434 4.220948 3.052655 3.650023 1.083573 3.374234 3.650978 3.117680 2.155855 4.212922 3.749847 3.387321 4.239928 4.032026 2.624651 4.422806 4.823402 4.717470 4.602599 3.590558 3.991085 4.589184 0.000000 9.764464 5.057272 3.993246 2.048786 2.808157 3.909859 5.201484 2.161590 2.562918 6.101695 4.294199 3.382757 1.084235 6.745312 6.684390 3.798936 7.806776 7.750146 3.242636 8.245675 4.041369 4.099906 5.910548 3.639242 2.328846 2.356001 3.794105 5.328942 4.440647 4.293258 0.000000 4.867785 4.112319 4.618025 6.967699 4.429287 2.995442 2.718653 4.997030 5.511660 2.155950 6.037884 4.793648 6.151306 1.085595 3.390398 5.811123 2.138977 3.866766 6.802515 3.376795 3.339053 2.548273 2.785430 5.512446 5.641909 6.489368 6.613983 6.335813 6.505953 4.157587 6.643235 0.000000 4.878625 2.425315 2.684519 6.794864 3.930473 3.868010 2.742738 4.573554 5.106321 2.141064 3.354235 4.204774 5.933708 3.381547 1.081431 5.356623 3.870886 2.148853 6.532843 3.384286 4.802048 4.153384 3.453934 5.017413 5.962035 5.547874 4.063142 2.920960 4.104274 3.283492 6.520383 4.283104 0.000000 6.619719 6.027994 4.861120 3.368768 4.685526 5.135747 5.800645 3.399070 5.956228 5.406898 5.548571 2.156179 3.798875 5.654737 5.350714 1.083779 5.841481 5.538589 2.156650 5.773446 6.017578 4.514140 6.845908 6.808791 6.227235 6.085415 5.047441 5.891859 6.505477 2.503995 4.881373 6.058793 5.538747 0.000000 2.863823 5.857481 6.208711 8.282971 6.331209 5.150442 4.681836 6.553835 7.642861 3.413689 7.543245 5.847674 7.744306 2.158628 3.871838 6.539046 1.082401 3.399756 7.737774 2.149449 5.712100 4.509486 4.898308 7.729748 7.871709 8.509388 8.036226 7.580814 8.227801 5.009447 8.459059 2.472396 4.953267 6.363550 0.000000 2.862917 4.832182 4.946369 8.137192 5.997532 5.708110 4.702808 6.238175 7.362887 3.407377 5.633557 5.372657 7.573972 3.863754 2.157350 6.133132 3.398911 1.082561 7.497905 2.147345 6.681336 5.579653 5.316171 7.393600 8.111483 7.821375 6.112854 5.087522 6.503300 4.307367 8.366213 4.949273 2.486862 5.861704 4.288156 0.000000 9.057100 7.299090 5.979194 2.058946 5.354745 6.112574 7.189711 3.829466 6.129618 7.234889 6.412942 3.386144 3.255538 7.530948 7.408164 2.161511 7.968211 7.845642 1.086412 8.106753 6.718008 5.609646 8.175705 7.175184 6.126256 6.006265 5.639908 7.027373 7.144113 4.300228 4.102923 7.686630 7.463465 2.496327 8.432896 8.224726 0.000000 C16H17ClN2O 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 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5045393 0.1862123 0.1556019 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= 941 RedAO= T EigKep= 1.15D-06 NBF= 941 NBsUse= 937 1.00D-06 EigRej= 9.33D-07 NBFU= 937 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= 1048 1048 1048 1048 1048 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.07895984148 -1265.13375985687 -0.054800015384 -1265.13367329038 0.000086566488 -1265.13404248109 -0.000369190712 -1265.13407893643 -0.000036455339 -1265.13408443121 -0.000005494780 -1265.13408494337 -0.000000512161 -1265.13408497376 -0.000000030388 -1265.13408497547 -0.000000001715 -1265.13408497575 -0.000000000281 -1265.13408497606 -0.000000000304 -1265.13408497572 0.000000000340 -1265.13408498 12 1.260233783005e+03 -6.259762094869e+03 2.087106828136e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603750639 LenY= 6602623857 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. PT43837.400S Fri Nov 26 07:31:00 2021 GINC-DUBNIO PAULAPLA 26-Nov-2021 0 Single Point pyrisoxazole_RS CONF33 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.134085 RMSD=4.967e-09 Dipole=0.4876884,-0.3791477,0.3441999 Quadrupole=-0.8693317,-7.2060989,8.0754305,-7.3246901,-2.435544,-5.5790329 PG=C01 [X(C16H17Cl1N2O1)] 0 -4.7305269175 -1.90720827 -1.3334423365 0 1.9515473145 -1.7745570356 -0.2337042551 0 2.015324834 -0.3727349031 -0.6247529088 0 1.9917316503 4.1602247396 0.7332870853 0 2.2152255761 0.3456020553 0.6742559137 0 1.2698580444 -0.4802711707 1.6053181083 0 0.9572426139 -1.7620334897 0.7861659519 0 1.7120310064 1.7713043565 0.4711009797 0 3.6572945739 0.2589724835 1.1967714958 0 -0.4604527498 -1.7981097295 0.2342875122 0 3.0710299301 -0.2647811439 -1.614963276 0 0.4752772053 1.9896202954 -0.1496469928 0 2.4200930717 2.8998955678 0.8883575304 0 -1.5445634973 -1.7974515119 1.1162468615 0 -0.7110616936 -1.8469765488 -1.1366647484 0 0.0189702393 3.2888022887 -0.3194215594 0 -2.8551828216 -1.8351587605 0.6476280457 0 -2.0162357326 -1.8800942978 -1.6234376718 0 0.8126261868 4.3417103511 0.1383541964 0 -3.0775276339 -1.8715305078 -0.7250876772 0 1.7798405331 -0.7216710288 2.5383240695 0 0.3631297259 0.0694370954 1.8499033687 0 1.1354462619 -2.6653527387 1.3750644196 0 3.9658559843 -0.7880689776 1.220722582 0 3.7240584295 0.6544556498 2.2124126497 0 4.3588645428 0.8131188483 0.5705958288 0 3.2065314864 0.795008545 -1.839952251 0 2.7480169818 -0.7763708771 -2.522614774 0 4.0242265049 -0.6960493508 -1.2851664909 0 -0.1056352992 1.1440032669 -0.4983638352 0 3.3835873644 2.8009477647 1.3756489321 0 -1.3723437701 -1.7657121985 2.1876246981 0 0.1229338084 -1.8508047452 -1.8250902891 0 -0.932997821 3.4883603073 -0.7974493787 0 -3.6918106338 -1.835075814 1.3343929057 0 -2.2085110005 -1.9113826631 -2.6883275807 0 0.4863933078 5.3714049407 0.0217685978