Gaussian 16 GINC-BELVIS27 PAULAPLA Optimization pyrisoxazole_RS CONF1 water EM64L-G16RevC.01 29-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 scrf=(smd,Solvent=Water) opt freq geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2922448/Gau-30248.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2922448/" oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/water/CONF1/p chk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/water/CONF1/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 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=2,14=-2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyrisoxazole_RS CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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) 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 1.7693 1.4559 1.4569 1.4875 1.468 1.3415 1.3435 1.548 1.5358 1.5335 1.5412 1.092 1.0891 1.5178 1.0961 1.3969 1.4006 1.0929 1.094 1.0924 1.398 1.4014 1.0919 1.0914 1.0975 1.3936 1.0828 1.087 1.3962 1.0821 1.3936 1.0866 1.3921 1.0851 1.3921 1.0843 1.3946 1.0842 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 110.0217 102.7431 107.0117 115.4825 117.0241 102.6012 108.4699 112.1195 111.5231 112.8437 109.1068 102.6626 109.5764 113.7376 110.6781 112.3553 107.7915 105.0512 109.9755 108.5541 113.8421 110.3258 108.9347 122.6402 120.4567 116.8919 109.0853 110.6913 111.7374 108.0723 108.0088 109.1385 122.6693 118.5036 118.8041 108.7243 107.3746 114.5516 108.1047 109.1583 108.7408 119.4076 119.7794 120.7998 124.6955 115.3866 119.9179 120.9072 119.7555 119.3357 121.1537 119.6731 119.1714 118.7705 120.9504 120.2783 118.9676 120.4822 120.5499 118.7084 120.7436 120.548 123.1833 116.4216 120.3943 119.345 119.2033 121.4516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -31.8814 90.1561 9.0007 131.8968 -109.0125 40.9292 -77.171 162.2794 -75.1786 166.7212 46.1715 172.4851 55.7502 -65.1166 -73.8523 169.4127 48.5459 -0.2381 179.7278 -1.0784 179.2443 -35.3881 82.2589 -157.0335 80.5322 -161.8208 -41.1132 -156.2415 -38.5945 82.1132 -18.2523 163.0034 -130.5227 50.733 104.1486 -74.5957 175.9387 57.1505 -64.7116 -68.7991 172.4127 50.5506 55.7589 -63.0293 175.1087 16.4868 -103.8842 133.2942 -100.3764 139.2526 16.431 139.0691 18.6981 -104.1234 -13.6865 168.0795 103.8762 -74.3578 -132.544 49.222 179.6197 0.9282 -1.594 179.7145 -179.6207 0.4149 1.5649 -178.3995 -177.3584 2.1695 0.8705 -179.6016 177.3361 -2.1856 -0.9674 179.5109 0.4329 -179.2324 179.1106 -0.5547 -0.2066 179.6041 -179.7364 0.0743 0.3932 -179.6687 179.9172 -0.1446 0.9825 -179.3526 -179.3499 0.315 179.7689 -0.3896 -0.0417 179.7999 -179.8611 0.2971 0.2006 -179.6412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1688.8191566828 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= 1.09D-06 NBF= 550 NBsUse= 549 1.00D-06 EigRej= 9.09D-07 NBFU= 549 Berny optimization. local minimum Step number 15 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00277 0.00361 0.00691 0.00978 0.01190 0.01370 0.01572 0.01956 0.02058 0.02125 0.02132 0.02151 0.02166 0.02170 0.02175 0.02178 0.02187 0.02198 0.02238 0.02291 0.02307 0.02425 0.03382 0.03892 0.04659 0.05260 0.05399 0.05543 0.05698 0.05754 0.06735 0.07026 0.07339 0.07641 0.07911 0.08348 0.08461 0.12272 0.14692 0.15374 0.15962 0.15985 0.15997 0.16000 0.16000 0.16001 0.16004 0.16014 0.16026 0.16064 0.16211 0.16386 0.16764 0.18527 0.19823 0.21932 0.21993 0.22282 0.22676 0.23176 0.23901 0.24295 0.24928 0.25086 0.26601 0.27265 0.27620 0.28070 0.29275 0.29833 0.31622 0.33323 0.33897 0.34081 0.34235 0.34361 0.34548 0.34594 0.34694 0.34753 0.35044 0.35111 0.35206 0.35330 0.35426 0.35475 0.35491 0.35704 0.36419 0.37428 0.37646 0.40644 0.42019 0.42339 0.42675 0.44343 0.45533 0.45954 0.46437 0.46676 0.47932 0.55217 0.56539 0.92983 -2.98174191e-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 3.34500 2.74467 2.76118 2.81131 2.77446 2.53144 2.53611 2.92610 2.90162 2.89594 2.91069 2.06002 2.05420 2.86308 2.06557 2.63366 2.64292 2.06258 2.06498 2.06130 2.63730 2.64493 2.06018 2.05951 2.07119 2.63084 2.04284 2.04968 2.63624 2.04180 2.63030 2.05021 2.62501 2.04741 2.62445 2.04595 2.62997 2.04576 2.05024 1.91909 1.79085 1.87604 2.01422 2.04758 1.79125 1.89745 1.95768 1.94549 1.96738 1.90216 1.79818 1.91209 1.98126 1.92823 1.95906 1.88436 1.82927 1.91979 1.88948 1.99213 1.92759 1.90234 2.14694 2.09529 2.04067 1.90268 1.93206 1.94898 1.88728 1.88533 1.90590 2.14397 2.06547 2.07314 1.89613 1.87610 1.99399 1.88559 1.90787 1.90122 2.08463 2.09441 2.10395 2.17324 2.01442 2.09552 2.10999 2.09472 2.07845 2.11441 2.09013 2.07862 2.07500 2.11058 2.09758 2.07648 2.10143 2.10526 2.07180 2.10638 2.10501 2.14503 2.03358 2.10457 2.08265 2.08011 2.12042 -0.58348 1.54759 0.19598 2.34480 -1.86145 0.71726 -1.34501 2.83343 -1.31713 2.90379 0.79904 3.01989 0.98355 -1.12830 -1.27768 2.96917 0.85732 -0.00289 3.13756 -0.01267 3.13163 -0.59878 1.45372 -2.72168 1.42926 -2.80143 -0.69364 -2.70830 -0.65580 1.45198 -0.29237 2.87561 -2.25440 0.91359 1.84631 -1.26889 3.07847 1.00459 -1.12294 -1.19319 3.01612 0.88859 0.97645 -1.09743 3.05823 0.25377 -1.84767 2.28508 -1.78732 2.39443 0.24399 2.39164 0.29020 -1.86024 -0.29697 2.88261 1.75312 -1.35049 -2.36601 0.81356 -3.13472 0.02818 -0.01875 -3.13903 3.13527 -0.00513 0.01849 -3.12190 -3.09136 0.04286 0.01209 -3.13688 3.08853 -0.04553 -0.01665 3.13247 0.00496 -3.12924 3.12513 -0.00907 0.00111 3.13705 -3.13318 0.00277 0.00781 -3.13548 -3.14126 -0.00137 0.01164 -3.13276 -3.13728 0.00150 3.13438 -0.01032 -0.00155 3.13694 -3.13878 0.00591 0.00451 -3.13399 -0.00001 0.00007 -0.00016 0.00005 -0.00002 0.00006 -0.00005 -0.00000 0.00003 0.00006 0.00010 -0.00001 -0.00000 0.00001 0.00002 0.00009 0.00002 0.00002 0.00001 0.00001 0.00009 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00003 0.00009 0.00002 0.00013 0.00003 0.00013 0.00002 0.00004 0.00003 0.00002 0.00001 0.00001 -0.00008 0.00007 0.00001 -0.00003 -0.00003 0.00005 0.00007 -0.00001 -0.00004 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00013 0.00012 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00005 0.00004 0.00002 -0.00003 -0.00002 0.00005 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00004 0.00006 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00003 0.00005 0.00003 -0.00003 -0.00007 -0.00004 0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00005 0.00002 0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00002 -0.00003 -0.00004 -0.00001 -0.00002 -0.00002 0.00001 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-0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00016 -0.00015 0.00021 0.00021 0.00022 0.00004 0.00005 0.00006 0.00002 0.00002 0.00004 -0.00003 -0.00005 -0.00005 -0.00003 -0.00005 -0.00005 -0.00001 -0.00002 -0.00002 -0.00002 0.00008 0.00009 0.00009 0.00008 0.00009 0.00009 0.00007 0.00008 0.00008 -0.00032 -0.00028 -0.00032 -0.00028 -0.00033 -0.00029 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00017 -0.00015 -0.00016 -0.00019 -0.00018 -0.00018 -0.00017 -0.00016 -0.00017 -0.00037 -0.00032 -0.00037 -0.00033 -0.00038 -0.00034 0.00001 -0.00002 -0.00002 -0.00006 -0.00000 0.00001 0.00003 0.00004 0.00005 0.00006 0.00001 0.00002 -0.00006 -0.00006 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00003 0.00003 0.00003 -0.00003 -0.00002 -0.00001 -0.00000 0.00003 0.00002 0.00003 0.00002 3.34497 2.74464 2.76116 2.81131 2.77446 2.53143 2.53611 2.92610 2.90161 2.89593 2.91071 2.06002 2.05420 2.86307 2.06556 2.63366 2.64290 2.06257 2.06498 2.06130 2.63730 2.64492 2.06017 2.05951 2.07119 2.63083 2.04284 2.04967 2.63622 2.04179 2.63029 2.05020 2.62500 2.04740 2.62445 2.04595 2.62996 2.04575 2.05024 1.91908 1.79083 1.87607 2.01422 2.04758 1.79125 1.89745 1.95768 1.94549 1.96739 1.90215 1.79819 1.91211 1.98126 1.92823 1.95905 1.88435 1.82926 1.91978 1.88949 1.99213 1.92757 1.90235 2.14692 2.09531 2.04067 1.90267 1.93206 1.94899 1.88728 1.88534 1.90590 2.14395 2.06549 2.07314 1.89613 1.87610 1.99399 1.88560 1.90786 1.90122 2.08463 2.09439 2.10397 2.17325 2.01443 2.09551 2.10999 2.09471 2.07846 2.11441 2.09012 2.07863 2.07500 2.11059 2.09758 2.07648 2.10144 2.10525 2.07180 2.10638 2.10500 2.14503 2.03359 2.10456 2.08265 2.08011 2.12042 -0.58364 1.54744 0.19618 2.34500 -1.86123 0.71730 -1.34496 2.83349 -1.31711 2.90381 0.79908 3.01987 0.98350 -1.12834 -1.27771 2.96912 0.85727 -0.00289 3.13754 -0.01269 3.13161 -0.59870 1.45381 -2.72159 1.42934 -2.80134 -0.69355 -2.70823 -0.65572 1.45207 -0.29269 2.87533 -2.25472 0.91330 1.84598 -1.26919 3.07845 1.00458 -1.12294 -1.19320 3.01612 0.88860 0.97644 -1.09743 3.05823 0.25361 -1.84782 2.28492 -1.78751 2.39425 0.24381 2.39146 0.29004 -1.86041 -0.29734 2.88228 1.75274 -1.35082 -2.36639 0.81323 -3.13470 0.02816 -0.01877 -3.13909 3.13526 -0.00512 0.01852 -3.12186 -3.09131 0.04292 0.01210 -3.13686 3.08848 -0.04559 -0.01666 3.13246 0.00496 -3.12925 3.12516 -0.00905 0.00111 3.13704 -3.13318 0.00275 0.00781 -3.13548 -3.14126 -0.00137 0.01167 -3.13273 -3.13725 0.00153 3.13435 -0.01034 -0.00157 3.13693 -3.13875 0.00593 0.00454 -3.13397 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000033 0.001520 0.000330 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.810773e-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 1.7701 1.4524 1.4612 1.4877 1.4682 1.3396 1.3421 1.5484 1.5355 1.5325 1.5403 1.0901 1.087 1.5151 1.0931 1.3937 1.3986 1.0915 1.0927 1.0908 1.3956 1.3996 1.0902 1.0898 1.096 1.3922 1.081 1.0846 1.395 1.0805 1.3919 1.0849 1.3891 1.0834 1.3888 1.0827 1.3917 1.0826 1.0849 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0|-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 = 0.0001|-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 = 0.0|-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 18 109.9557 102.6083 107.4891 115.4061 117.3176 102.6309 108.7158 112.1668 111.4685 112.7223 108.9857 103.0284 109.5548 113.5179 110.4795 112.2458 107.9656 104.8092 109.9959 108.2591 114.1405 110.4427 108.9959 123.0105 120.0514 116.9219 109.0153 110.6991 111.6681 108.1333 108.0216 109.2002 122.8407 118.3425 118.782 108.64 107.4925 114.2474 108.0362 109.3129 108.9321 119.4404 120.0009 120.5473 124.5177 115.4177 120.0645 120.8935 120.0187 119.0864 121.147 119.7555 119.0961 118.8886 120.9273 120.1827 118.9735 120.403 120.6227 118.7053 120.6864 120.6082 122.9013 116.5155 120.583 119.3272 119.1815 121.4912 -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 = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 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 -33.4308 88.6705 11.2286 134.3469 -106.6535 41.0959 -77.0635 162.3434 -75.4657 166.3749 45.7818 173.0271 56.3535 -64.6468 -73.2055 170.1209 49.1206 -0.1653 179.7687 -0.7257 179.429 -34.3076 83.2917 -155.941 81.8906 -160.5101 -39.7428 -155.1741 -37.5747 83.1926 -16.7517 164.7605 -129.1676 52.3446 105.7855 -72.7023 176.3832 57.5588 -64.3397 -68.3647 172.8109 50.9124 55.9465 -62.8779 175.2236 14.5402 -105.8634 130.9257 -102.4057 137.1907 13.9798 137.0307 16.6271 -106.5838 -17.0152 165.1611 100.4461 -77.3776 -135.5625 46.6138 -179.6061 1.6147 -1.0741 -179.8534 179.6375 -0.2937 1.0597 -178.8715 -177.1219 2.4556 0.6927 -179.7299 176.9598 -2.6088 -0.954 179.4774 0.2844 -179.2924 179.0568 -0.5199 0.0634 179.7398 -179.5179 0.1584 0.4476 -179.6497 -179.9811 -0.0783 0.6669 -179.494 -179.7531 0.086 179.5866 -0.5911 -0.0891 179.7332 -179.839 0.3385 0.2582 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0445192995 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.754409 0.000000 7.840007 1.455913 0.000000 6.005215 5.025087 4.864009 0.000000 7.458193 2.299491 1.487476 3.814310 0.000000 6.798214 2.379890 2.369266 4.314799 1.547956 0.000000 6.073955 1.456907 2.386360 4.856968 2.411895 1.541156 0.000000 6.733721 2.913347 2.453289 2.429092 1.535773 2.549338 3.097441 0.000000 8.801364 3.683953 2.506423 4.417353 1.533534 2.567301 3.782104 2.500432 0.000000 4.557860 2.436611 3.554187 4.471790 3.381505 2.563178 1.517785 3.418165 4.833541 0.000000 8.998196 2.350596 1.468000 6.213386 2.499309 3.008281 3.088570 3.797981 2.904829 4.514458 0.000000 6.913182 3.182806 2.800384 2.799904 2.573756 3.717761 3.837119 1.396918 3.479583 3.999918 4.212283 0.000000 6.281459 4.029106 3.753421 1.341520 2.549708 3.040899 3.787496 1.400623 3.190280 3.729827 5.016969 2.383916 0.000000 4.031789 2.793200 3.889102 4.108470 3.855522 3.542690 2.559023 3.388032 5.360394 1.397955 5.086411 3.503017 3.716878 0.000000 4.027799 3.727836 4.781530 5.071580 4.395606 3.234355 2.509535 4.465253 5.696357 1.401419 5.591629 5.213840 4.422119 2.409590 0.000000 6.639232 4.380936 4.181464 2.406242 3.840823 4.833749 4.907829 2.409436 4.647479 4.700077 5.603029 1.393624 2.715170 3.896619 5.780381 0.000000 2.735448 4.186379 5.257973 4.400325 5.096854 4.721857 3.838768 4.398987 6.548802 2.430800 6.480864 4.421147 4.383325 1.396208 2.790564 4.409510 0.000000 2.735508 4.865384 5.953209 5.317617 5.519037 4.492119 3.805623 5.279734 6.827181 2.434476 6.886742 5.880780 4.999552 2.796179 1.393564 6.150593 2.430799 0.000000 6.170258 5.134813 5.001565 1.343457 4.283705 5.029665 5.297777 2.749570 4.990608 4.869840 6.428589 2.397415 2.289614 4.152735 5.678657 1.392090 4.379607 5.857676 0.000000 1.769313 5.028006 6.130595 4.993698 5.793006 5.089962 4.304961 5.231795 7.180720 2.788561 7.246914 5.526462 4.964395 2.402116 2.398718 5.535443 1.392131 1.394558 5.254148 0.000000 7.674931 2.975618 2.788125 5.273129 2.172849 1.091962 2.180838 3.468366 2.660625 3.401890 2.874946 4.633665 3.960693 4.517012 3.874439 5.821110 5.702247 5.202216 6.040412 5.967563 0.000000 6.301494 3.252941 3.332645 3.853249 2.222534 1.089114 2.199582 2.718528 3.044647 2.625280 4.078932 4.014910 2.665424 3.602486 2.926827 4.900653 4.543230 4.022846 4.789156 4.696659 1.762194 0.000000 6.515742 2.083321 3.030873 5.913991 3.252624 2.179468 1.096079 4.151137 4.437817 2.141194 3.263428 4.885895 4.820756 3.319085 2.717841 5.985362 4.496768 4.069400 6.389266 4.776251 2.325996 2.834388 0.000000 8.730907 4.439641 3.436895 4.024043 2.154574 2.871469 4.276919 2.686116 1.092903 5.115241 3.948154 3.830233 2.863751 5.654886 5.794899 4.776416 6.700973 6.818750 4.816398 7.204491 3.009323 2.951670 4.975385 0.000000 9.418175 4.110684 2.750932 4.648496 2.175822 3.511774 4.528983 2.770576 1.094024 5.546778 3.140184 3.358239 3.598667 5.864751 6.542610 4.475680 7.050191 7.626438 4.986639 7.830415 3.674429 4.029884 5.232019 1.770072 0.000000 9.425025 3.970707 2.823977 5.430449 2.187653 2.769819 3.981916 3.468035 1.092371 5.233550 2.659753 4.443939 4.154893 5.956756 6.002764 5.679116 7.203899 7.240471 6.051673 7.750916 2.414964 3.368163 4.385583 1.768023 1.781512 0.000000 9.872016 3.301489 2.091968 6.483258 2.853792 3.665365 4.045323 4.098742 2.703305 5.444835 1.091883 4.465207 5.304208 5.951304 6.521963 5.836618 7.331775 7.804618 6.680210 8.136968 3.454486 4.660648 4.290878 3.779252 2.648673 2.361963 0.000000 9.239592 2.513692 2.074358 6.934989 3.400174 3.825893 3.497022 4.526407 3.957538 4.834360 1.091371 4.691596 5.816204 5.290829 5.960798 6.039553 6.674273 7.220593 7.000952 7.507430 3.742845 4.911299 3.514740 5.010692 4.076484 3.738429 1.767461 0.000000 8.997287 2.699574 2.167613 6.539265 2.756609 2.721825 2.925555 4.226297 3.080934 4.441354 1.097537 4.906257 5.260331 5.286139 5.298907 6.283337 6.654990 6.663977 6.945041 7.228584 2.233477 3.763850 2.819351 3.989071 3.609731 2.553052 1.784198 1.779148 0.000000 7.513264 2.908104 2.433109 3.882660 2.785601 4.018744 3.932035 2.150866 3.669097 4.313720 3.724406 1.082772 3.374482 3.826857 5.647381 2.158679 4.874746 6.415217 3.387887 6.069871 4.817224 4.559950 4.871879 4.278388 3.393005 4.494329 3.950245 4.014129 4.586172 0.000000 6.460272 4.419345 4.145743 2.057118 2.747905 2.824793 3.859315 2.159201 3.153082 3.874159 5.220004 3.378657 1.087039 4.193561 4.284631 3.801539 4.833788 4.912631 3.254835 5.144757 3.584302 2.154034 4.768000 2.570031 3.800258 3.959098 5.506376 6.116473 5.247708 4.288881 0.000000 4.880335 2.425549 3.389857 4.080958 3.613039 3.718414 2.775305 3.056256 5.103740 2.151025 4.666215 2.799175 3.699788 1.082145 3.392839 3.256326 2.144969 3.878313 3.849413 3.381500 4.697456 3.994959 3.619963 5.530649 5.424756 5.759430 5.458912 4.784822 5.081533 2.930840 4.388388 0.000000 4.879929 4.090306 5.025863 5.695070 4.580755 3.177275 2.692349 4.941332 5.713867 2.156942 5.599303 5.866136 4.891797 3.395903 1.086604 6.565148 3.877160 2.144503 6.447929 3.382497 3.527207 2.846031 2.573720 5.782097 6.662738 5.841534 6.514835 6.023973 5.101725 6.270426 4.543858 4.293632 0.000000 7.063536 4.979765 4.824758 3.376762 4.731558 5.774534 5.688029 3.401282 5.524331 5.443702 6.199431 2.162214 3.799682 4.467022 6.571217 1.085123 4.864697 6.862563 2.153761 6.092932 6.749822 5.918627 6.730134 5.738649 5.218032 6.532345 6.403540 6.492157 6.983122 2.506137 4.885553 3.691644 7.418342 0.000000 2.875477 4.812837 5.808739 4.594825 5.726890 5.578399 4.715371 4.832429 7.154265 3.413501 7.100353 4.561950 4.827442 2.158954 3.874876 4.271427 1.084316 3.412178 4.280985 2.155993 6.598772 5.436107 5.424586 7.317120 7.525515 7.893214 7.897058 7.231311 7.404468 4.984128 5.434353 2.476436 4.961468 4.507055 0.000000 2.874505 5.835585 6.896257 6.076441 6.383759 5.232818 4.668076 6.202316 7.602832 3.418426 7.748292 6.889166 5.793632 3.880371 2.159225 7.129304 3.411675 1.084202 6.719171 2.158065 5.822400 4.655203 4.789951 7.509242 8.464011 7.953773 8.663500 8.108233 7.419500 7.460507 5.560223 4.962499 2.477500 7.862999 4.305425 0.000000 6.253007 6.133525 6.062541 2.070509 5.369909 6.066685 6.281736 3.836496 6.038319 5.702507 7.497191 3.389769 3.262103 4.859797 6.408506 2.156778 4.812771 6.384983 1.087280 5.626478 7.086554 5.753351 7.363274 5.800899 5.992455 7.107574 7.740236 8.035811 8.026672 4.299168 4.121162 4.598524 7.230389 2.489323 4.519424 7.185264 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5119331 0.2235224 0.1811543 0 0 0 0 0 0 0 0 0 0 0 0 0 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.756255 0.000000 7.868138 1.452415 0.000000 6.221542 5.040319 4.866884 0.000000 7.499947 2.294782 1.487684 3.805712 0.000000 6.793528 2.378635 2.370286 4.316217 1.548423 0.000000 6.067461 1.461153 2.386014 4.903536 2.417719 1.540272 0.000000 6.825637 2.911893 2.456993 2.423582 1.535471 2.548648 3.119079 0.000000 8.848220 3.679005 2.506397 4.386402 1.532465 2.564996 3.779991 2.497433 0.000000 4.554475 2.438122 3.568399 4.585491 3.409172 2.564508 1.515079 3.479192 4.855470 0.000000 9.001813 2.355153 1.468182 6.209343 2.498586 3.011444 3.079143 3.799472 2.900862 4.510450 0.000000 6.999968 3.170663 2.807490 2.792219 2.575196 3.709099 3.844933 1.393671 3.491364 4.041825 4.221573 0.000000 6.433078 4.040759 3.755496 1.339578 2.542535 3.043822 3.828195 1.398572 3.162142 3.827899 5.012217 2.379784 0.000000 4.028870 2.804055 3.909341 4.179900 3.862311 3.516944 2.556659 3.416882 5.365093 1.395599 5.099872 3.529435 3.767343 0.000000 4.024671 3.721679 4.796367 5.262208 4.446694 3.260296 2.503575 4.564545 5.744902 1.399639 5.574764 5.285468 4.585469 2.405755 0.000000 6.785084 4.382006 4.190660 2.399163 3.839801 4.827581 4.930919 2.405788 4.647143 4.768826 5.612229 1.392181 2.711510 3.951202 5.889693 0.000000 2.733155 4.194238 5.283381 4.524786 5.116240 4.701089 3.834425 4.451503 6.568352 2.427570 6.494022 4.473685 4.469351 1.395040 2.785965 4.504567 0.000000 2.733567 4.860742 5.973350 5.544729 5.571504 4.508254 3.798514 5.387306 6.881080 2.431392 6.874689 5.966490 5.179878 2.791782 1.391895 6.285228 2.425886 0.000000 6.385149 5.150706 5.011767 1.342053 4.281758 5.031331 5.341542 2.748288 4.974752 4.974865 6.434505 2.395057 2.290342 4.231770 5.845429 1.389097 4.514026 6.061773 0.000000 1.770096 5.028404 6.154379 5.192191 5.831050 5.085377 4.297767 5.318858 7.220471 2.784398 7.247066 5.603869 5.109895 2.398312 2.394802 5.664725 1.388799 1.391719 5.446223 0.000000 7.647282 2.987623 2.797419 5.257945 2.171615 1.090115 2.176169 3.462875 2.651004 3.388841 2.890544 4.628577 3.946540 4.490612 3.868080 5.813693 5.672923 5.187335 6.032152 5.941778 0.000000 6.287259 3.239542 3.326850 3.843218 2.218686 1.087037 2.195866 2.705135 3.046913 2.621128 4.080545 3.987783 2.660232 3.546391 2.978435 4.873525 4.494674 4.054751 4.772739 4.683460 1.760970 0.000000 6.508398 2.080992 3.006723 5.961660 3.241455 2.177902 1.093051 4.161997 4.412873 2.137363 3.221738 4.883878 4.857330 3.328437 2.695268 6.003565 4.500471 4.050997 6.432952 4.768116 2.316856 2.845190 0.000000 8.785208 4.431601 3.435147 3.985644 2.151677 2.863403 4.273453 2.682492 1.091468 5.139284 3.941707 3.840641 2.828546 5.651177 5.858791 4.773686 6.715609 6.888601 4.795494 7.250514 2.986661 2.950821 4.953616 0.000000 9.483566 4.107660 2.753648 4.608472 2.174015 3.509428 4.529971 2.765448 1.092743 5.575818 3.139260 3.376995 3.563635 5.882993 6.596173 4.477724 7.086559 7.690224 4.965117 7.885357 3.667930 4.027794 5.207293 1.768557 0.000000 9.445616 3.963550 2.819367 5.400976 2.184650 2.767576 3.969903 3.463710 1.090794 5.237939 2.651006 4.452225 4.128941 5.950977 6.024037 5.677171 7.207475 7.264946 6.035939 7.766121 2.408059 3.376213 4.347183 1.765730 1.779865 0.000000 9.885172 3.302043 2.089800 6.460832 2.845566 3.660441 4.032436 4.092192 2.691117 5.442794 1.090198 4.476124 5.282479 5.965207 6.511616 5.842045 7.349408 7.800871 6.672816 8.144591 3.458351 4.655566 4.244844 3.764954 2.641517 2.345286 0.000000 9.243488 2.527206 2.074907 6.939935 3.400441 3.833737 3.495249 4.530206 3.951454 4.832983 1.089847 4.700890 5.818721 5.318028 5.935678 6.052956 6.697615 7.200990 7.014752 7.508285 3.764923 4.915681 3.482627 5.003030 4.071462 3.726974 1.764098 0.000000 8.969581 2.697610 2.162991 6.532357 2.753668 2.721742 2.902380 4.224222 3.077608 4.416234 1.096026 4.908012 5.253157 5.276387 5.257465 6.285340 6.640990 6.624143 6.946145 7.199881 2.250020 3.766864 2.763078 3.981685 3.609549 2.547757 1.783302 1.778803 0.000000 7.552667 2.877275 2.441986 3.873202 2.793078 4.008180 3.919572 2.148852 3.701798 4.319515 3.742967 1.081024 3.370168 3.826215 5.670736 2.153275 4.892442 6.448301 3.381783 6.100276 4.819023 4.531166 4.846495 4.308165 3.442442 4.522842 3.983712 4.026329 4.594598 0.000000 6.604229 4.432801 4.144634 2.053821 2.738846 2.832390 3.902344 2.156934 3.114483 3.971279 5.210351 3.373129 1.084642 4.232960 4.460532 3.795437 4.905253 5.100667 3.252546 5.283398 3.566968 2.167304 4.809972 2.518120 3.754054 3.923573 5.475885 6.115084 5.237409 4.284257 0.000000 4.872950 2.449475 3.411257 4.060830 3.593631 3.678903 2.778732 3.027177 5.084507 2.150321 4.697318 2.772687 3.672480 1.080474 3.389345 3.243671 2.139871 3.872213 3.841698 3.374292 4.671618 3.913001 3.643284 5.493040 5.419025 5.742015 5.485673 4.841959 5.091836 2.900497 4.356596 0.000000 4.874315 4.079460 5.036057 5.895145 4.641744 3.226444 2.686537 5.049192 5.774093 2.154833 5.570838 5.940344 5.068628 3.391117 1.084922 6.675164 3.870868 2.140812 6.617802 3.376466 3.536659 2.949256 2.536763 5.866210 6.722691 5.871838 6.493959 5.979866 5.049716 6.295304 4.746181 4.290316 0.000000 7.199919 4.974343 4.832885 3.368667 4.729871 5.764427 5.702471 3.395707 5.529091 5.497327 6.210512 2.159270 3.794372 4.513596 6.659828 1.083442 4.951544 6.977153 2.148662 6.207958 6.742030 5.885973 6.739897 5.741445 5.229041 6.535247 6.415889 6.506488 6.985700 2.498461 4.877798 3.682431 7.506212 0.000000 2.873120 4.821728 5.833796 4.677456 5.733773 5.546475 4.709617 4.861196 7.162590 3.408201 7.120198 4.598631 4.876131 2.155702 3.868635 4.348311 1.082673 3.406188 4.384833 2.152388 6.563598 5.367417 5.431349 7.314767 7.553180 7.890025 7.921234 7.267091 7.396696 4.995433 5.467147 2.468230 4.953532 4.584943 0.000000 2.872315 5.826669 6.914508 6.332583 6.443486 5.256720 4.658561 6.321917 7.667116 3.413483 7.728524 6.984372 5.995765 3.874343 2.155760 7.278092 3.405530 1.082567 6.946429 2.154780 5.809861 4.707746 4.763729 7.596644 8.537456 7.984713 8.653706 8.075755 7.370911 7.499003 5.777605 4.954763 2.472001 7.990829 4.298558 0.000000 6.511845 6.152065 6.072265 2.068401 5.365538 6.067097 6.328644 3.832873 6.017188 5.813775 7.502358 3.386212 3.260241 4.947199 6.588241 2.154126 4.966440 6.612551 1.084942 5.846678 7.075846 5.735103 7.413614 5.773475 5.964795 7.086547 7.730474 8.050705 8.026775 4.291588 4.116182 4.597938 7.413126 2.485812 4.646820 7.442373 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5025702 0.2210984 0.1778451 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= 567 567 567 567 567 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 1685.4230550638 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 -0.0440900896 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1691.3681786114 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 -0.0447550893 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1686.4875090537 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 -0.0442419194 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1686.0475706926 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 -0.0442438914 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1685.6608736184 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 -0.0442385145 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1684.5459084356 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 -0.0441714941 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1685.9903223965 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 -0.0442411038 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1682.8170022721 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 -0.0440654631 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1676.2601970125 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 -0.0436499243 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1681.4751669149 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 -0.0439702851 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1683.9720839712 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 -0.0441333894 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1682.6274184617 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 -0.0440337142 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1683.6309203937 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 -0.0441048159 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1683.9374893129 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 -0.0441304564 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 550 RedAO= T EigKep= 1.07D-06 NBF= 550 NBsUse= 549 1.00D-06 EigRej= 8.90D-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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1264.98612919285 -1265.09086651029 -0.104737317444 -1265.09107776021 -0.000211249914 -1265.09149651917 -0.000418758962 -1265.09172576721 -0.000229248042 -1265.09173880059 -0.000013033384 -1265.09173938106 -0.000000580467 -1265.09173948992 -0.000000108863 -1265.09173949648 -0.000000006556 -1265.09173949745 -0.000000000970 -1265.09173949772 -0.000000000272 -1265.09173949765 0.000000000073 -1265.09173949775 -0.000000000098 -1265.09173950 13 1.260349290029e+03 -6.343345535375e+03 2.129123522129e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774208351 LenY= 3773882881 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.26834838e+00 -1.41938553e+00 5.84366339e-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 -0.000014507 0.000038251 0.000017825 0.000539326 0.000653363 0.000203255 0.000454003 -0.001631835 -0.000101506 0.001872382 -0.001109913 -0.002481532 0.000202636 0.000427293 0.000915468 0.000010008 0.000034432 0.000455776 -0.001530959 -0.001719617 0.002109688 -0.001630734 0.002173260 -0.001150833 0.000537579 0.000206476 0.000264311 -0.001475743 0.000007074 -0.000492937 0.001690777 -0.000387773 -0.000122618 -0.000270448 -0.000158765 0.001351027 0.000741245 -0.000929936 0.000923908 0.000220475 -0.000667823 0.000910536 0.000173167 0.000353618 -0.000479490 0.000262762 -0.000389835 0.001608641 -0.000643041 -0.000926868 0.001015268 -0.000094074 0.000757569 -0.001066085 -0.000520503 0.000820985 -0.000833407 0.002664949 -0.000128081 -0.000097456 -0.000784038 0.000560177 -0.000843789 0.000749397 -0.000224207 -0.001165037 -0.000183935 0.001676930 -0.000646676 0.000085236 -0.000505892 -0.000775362 -0.000438630 -0.000519764 0.000411609 -0.000753759 0.000526544 -0.000404418 -0.000834601 -0.000428637 -0.000231778 0.000210464 0.000691557 0.000771119 -0.000469629 0.000815498 -0.000588599 -0.001041726 0.000629516 0.000627423 -0.000304050 0.000623309 -0.001508221 -0.001004096 -0.000222488 0.000718184 -0.000588931 0.000643647 -0.000721660 -0.000050376 -0.000401022 0.001138678 0.000507114 -0.000659489 0.000742832 0.000693439 0.000454007 -0.000726526 0.001018820 -0.001081562 0.000252383 0.002664949 0.000890132 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1265.09088793740 -1265.09186813365 -0.000980196246 -1265.09187015790 -0.000002024248 -1265.09187926210 -0.000009104198 -1265.09188075829 -0.000001496191 -1265.09188084844 -0.000000090149 -1265.09188085506 -0.000000006627 -1265.09188085546 -0.000000000399 -1265.09188085576 -0.000000000292 -1265.09188085562 0.000000000131 -1265.09188085572 -0.000000000095 -1265.09188086 11 1.260457297166e+03 -6.333604053819e+03 2.124155180122e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774208351 LenY= 3773882881 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) PT106628.500S Mon Nov 29 17:41:49 2021 2.15491959e+00 -1.51581392e+00 5.81710280e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1265.0918809 4.649E-9 5.839E-5 -0.7347224,-1.2098781,1.9446004,-3.1076906,6.0443309,-12.6116047 C01 [X(C16H17Cl1N2O1)] 2.4381115 -0.9348582 0.6792714 0.000015073 -0.000010338 0.000001679 -0.000134888 -0.000119412 0.000120565 0.000064040 0.000096133 -0.000048546 -0.000046431 0.000064070 -0.000045062 -0.000025839 -0.000083191 -0.000001672 0.000019753 0.000091449 0.000054839 0.000116239 0.000066165 -0.000290389 -0.000029075 0.000025110 0.000125848 0.000036597 0.000010135 0.000015902 0.000013913 -0.000119145 0.000101782 -0.000065314 -0.000046585 -0.000012604 0.000034292 0.000075118 -0.000088493 0.000053124 -0.000051722 -0.000007776 -0.000046745 0.000079335 -0.000047174 0.000074113 -0.000030060 -0.000026159 0.000074014 -0.000095634 -0.000074416 0.000100025 0.000044708 -0.000040645 -0.000029205 0.000012786 0.000013298 -0.000060016 0.000001134 0.000138112 -0.000131819 -0.000040087 0.000066644 -0.000013311 0.000003128 0.000004372 0.000001333 -0.000017295 0.000005329 -0.000000821 -0.000014775 0.000065189 -0.000004564 0.000017215 0.000009630 -0.000001502 0.000011791 -0.000009705 0.000005172 0.000004664 0.000007286 -0.000002122 0.000021557 -0.000014813 -0.000008214 0.000005927 -0.000006330 0.000027771 -0.000006956 0.000001977 0.000009952 -0.000019000 -0.000016230 -0.000019427 0.000043361 0.000019836 0.000025692 -0.000006370 -0.000018842 0.000008976 -0.000021031 0.000013245 -0.000005954 0.000025983 -0.000025028 -0.000017536 0.000002160 -0.000014809 -0.000012431 -0.000023470 0.000018436 -0.000024865 0.000003141 0.000004723 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-BELVIS27 PAULAPLA Optimization pyrisoxazole_RS CONF1 water 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 CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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/water/CONF1/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 1.7701 1.4524 1.4612 1.4877 1.4682 1.3396 1.3421 1.5484 1.5355 1.5325 1.5403 1.0901 1.087 1.5151 1.0931 1.3937 1.3986 1.0915 1.0927 1.0908 1.3956 1.3996 1.0902 1.0898 1.096 1.3922 1.081 1.0846 1.395 1.0805 1.3919 1.0849 1.3891 1.0834 1.3888 1.0827 1.3917 1.0826 1.0849 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 109.9557 102.6083 107.4891 115.4061 117.3176 102.6309 108.7158 112.1668 111.4685 112.7223 108.9857 103.0284 109.5548 113.5179 110.4795 112.2458 107.9656 104.8092 109.9959 108.2591 114.1405 110.4427 108.9959 123.0105 120.0514 116.9219 109.0153 110.6991 111.6681 108.1333 108.0216 109.2002 122.8407 118.3425 118.782 108.64 107.4925 114.2474 108.0362 109.3129 108.9321 119.4404 120.0009 120.5473 124.5177 115.4177 120.0645 120.8935 120.0187 119.0864 121.147 119.7555 119.0961 118.8886 120.9273 120.1827 118.9735 120.403 120.6227 118.7053 120.6864 120.6082 122.9013 116.5155 120.583 119.3272 119.1815 121.4912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -33.4308 88.6705 11.2286 134.3469 -106.6535 41.0959 -77.0635 162.3434 -75.4657 166.3749 45.7818 173.0271 56.3535 -64.6468 -73.2055 170.1209 49.1206 -0.1653 179.7687 -0.7257 179.429 -34.3076 83.2917 -155.941 81.8906 -160.5101 -39.7428 -155.1741 -37.5747 83.1926 -16.7517 164.7605 -129.1676 52.3446 105.7855 -72.7023 176.3832 57.5588 -64.3397 -68.3647 172.8109 50.9124 55.9465 -62.8779 175.2236 14.5402 -105.8634 130.9257 -102.4057 137.1907 13.9798 137.0307 16.6271 -106.5838 -17.0152 165.1611 100.4461 -77.3776 -135.5625 46.6138 -179.6061 1.6147 -1.0741 -179.8534 179.6375 -0.2937 1.0597 -178.8715 -177.1219 2.4556 0.6927 -179.7299 176.9598 -2.6088 -0.954 179.4774 0.2844 -179.2924 179.0568 -0.5199 0.0634 179.7398 -179.5179 0.1584 0.4476 -179.6497 -179.9811 -0.0783 0.6669 -179.494 -179.7531 0.086 179.5866 -0.5911 -0.0891 179.7332 -179.839 0.3385 0.2582 -179.5644 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00026 0.00185 0.00379 0.00548 0.00718 0.01346 0.01372 0.01561 0.01719 0.01724 0.01740 0.01977 0.02038 0.02250 0.02419 0.02556 0.02631 0.02764 0.02836 0.02883 0.02952 0.03483 0.03523 0.03728 0.03801 0.04061 0.04484 0.04588 0.04928 0.05313 0.05519 0.05798 0.05923 0.06108 0.07038 0.07423 0.08083 0.08412 0.10539 0.11088 0.11158 0.11400 0.11605 0.11769 0.12242 0.12472 0.12782 0.12918 0.13583 0.13867 0.14539 0.15022 0.15277 0.16164 0.16862 0.17670 0.17982 0.19066 0.19173 0.19503 0.20133 0.20743 0.20834 0.21117 0.22665 0.22964 0.23655 0.24711 0.24930 0.25954 0.27570 0.27992 0.28404 0.29526 0.29632 0.31237 0.32315 0.32866 0.33550 0.33618 0.33803 0.33999 0.34124 0.34488 0.34899 0.34970 0.35390 0.35506 0.35614 0.35911 0.36031 0.36159 0.36582 0.36769 0.37445 0.40827 0.41917 0.42312 0.43280 0.46220 0.46484 0.46932 0.48968 0.50320 0.53577 Angle between NR and scaled steps= 0.06 degrees. Angle between quadratic step and forces= 79.49 degrees. 1 2 3 4 0.08173062 0.00293423 0.00000454 0.00000000 0.00157343 0.00006549 0.00006545 0.00006545 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 3.34500 2.74467 2.76118 2.81131 2.77446 2.53144 2.53611 2.92610 2.90162 2.89594 2.91069 2.06002 2.05420 2.86308 2.06557 2.63366 2.64292 2.06258 2.06498 2.06130 2.63730 2.64493 2.06018 2.05951 2.07119 2.63084 2.04284 2.04968 2.63624 2.04180 2.63030 2.05021 2.62501 2.04741 2.62445 2.04595 2.62997 2.04576 2.05024 1.91909 1.79085 1.87604 2.01422 2.04758 1.79125 1.89745 1.95768 1.94549 1.96738 1.90216 1.79818 1.91209 1.98126 1.92823 1.95906 1.88436 1.82927 1.91979 1.88948 1.99213 1.92759 1.90234 2.14694 2.09529 2.04067 1.90268 1.93206 1.94898 1.88728 1.88533 1.90590 2.14397 2.06547 2.07314 1.89613 1.87610 1.99399 1.88559 1.90787 1.90122 2.08463 2.09441 2.10395 2.17324 2.01442 2.09552 2.10999 2.09472 2.07845 2.11441 2.09013 2.07862 2.07500 2.11058 2.09758 2.07648 2.10143 2.10526 2.07180 2.10638 2.10501 2.14503 2.03358 2.10457 2.08265 2.08011 2.12042 -0.58348 1.54759 0.19598 2.34480 -1.86145 0.71726 -1.34501 2.83343 -1.31713 2.90379 0.79904 3.01989 0.98355 -1.12830 -1.27768 2.96917 0.85732 -0.00289 3.13756 -0.01267 3.13163 -0.59878 1.45372 -2.72168 1.42926 -2.80143 -0.69364 -2.70830 -0.65580 1.45198 -0.29237 2.87561 -2.25440 0.91359 1.84631 -1.26889 3.07847 1.00459 -1.12294 -1.19319 3.01612 0.88859 0.97645 -1.09743 3.05823 0.25377 -1.84767 2.28508 -1.78732 2.39443 0.24399 2.39164 0.29020 -1.86024 -0.29697 2.88261 1.75312 -1.35049 -2.36601 0.81356 -3.13472 0.02818 -0.01875 -3.13903 3.13527 -0.00513 0.01849 -3.12190 -3.09136 0.04286 0.01209 -3.13688 3.08853 -0.04553 -0.01665 3.13247 0.00496 -3.12924 3.12513 -0.00907 0.00111 3.13705 -3.13318 0.00277 0.00781 -3.13548 -3.14126 -0.00137 0.01164 -3.13276 -3.13728 0.00150 3.13438 -0.01032 -0.00155 3.13694 -3.13878 0.00591 0.00451 -3.13399 -0.00001 0.00007 -0.00016 0.00005 -0.00002 0.00006 -0.00005 -0.00000 0.00003 0.00006 0.00010 -0.00001 -0.00000 0.00001 0.00002 0.00009 0.00002 0.00002 0.00001 0.00001 0.00009 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00003 0.00009 0.00002 0.00013 0.00003 0.00013 0.00002 0.00004 0.00003 0.00002 0.00001 0.00001 -0.00008 0.00007 0.00001 -0.00003 -0.00003 0.00005 0.00007 -0.00001 -0.00004 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00013 0.00012 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00005 0.00004 0.00002 -0.00003 -0.00002 0.00005 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00004 0.00006 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00003 0.00005 0.00003 -0.00003 -0.00007 -0.00004 0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00005 0.00002 0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00002 -0.00003 -0.00004 -0.00001 -0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00002 -0.00003 -0.00003 -0.00000 -0.00001 -0.00003 -0.00003 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00322 -0.00041 0.00038 0.00025 0.00037 -0.00037 0.00200 -0.00022 0.00074 0.00341 -0.00016 -0.00001 -0.00330 -0.00011 0.00068 -0.00026 0.00015 0.00004 0.00005 0.00124 -0.00063 0.00000 -0.00004 0.00014 -0.00008 0.00009 0.00004 -0.00060 0.00018 0.00081 0.00008 0.00056 0.00008 0.00106 0.00010 -0.00038 -0.00004 0.00006 -0.00414 -0.00246 0.00206 -0.00060 0.00012 0.00156 -0.00067 -0.00024 0.00239 -0.00124 -0.00157 0.00387 0.00025 -0.00066 -0.00196 -0.00106 -0.00039 -0.00021 -0.00237 0.00288 0.00203 -0.00237 0.00010 -0.00061 0.00055 -0.00002 -0.00000 -0.00013 0.00007 -0.00004 -0.00005 0.00015 -0.00236 0.00175 0.00035 -0.00034 -0.00004 0.00044 0.00046 -0.00094 0.00046 -0.00011 -0.00017 0.00029 0.00002 -0.00046 0.00044 -0.00027 0.00003 0.00027 -0.00030 0.00026 0.00005 0.00004 0.00018 -0.00022 0.00012 -0.00031 0.00020 0.00025 -0.00030 0.00004 -0.00007 0.00015 -0.00009 0.00013 0.00002 -0.00016 -0.03533 -0.03632 0.05163 0.05263 0.05311 0.00349 0.00027 0.00283 0.00286 -0.00036 0.00220 -0.00248 -0.00282 -0.00365 -0.00450 -0.00484 -0.00567 0.00024 -0.00094 -0.00013 0.00002 0.02715 0.02702 0.02626 0.02828 0.02816 0.02740 0.02711 0.02699 0.02622 -0.00402 -0.00028 -0.00677 -0.00303 -0.00571 -0.00197 0.00106 0.00119 0.00104 0.00205 0.00219 0.00203 0.00310 0.00323 0.00308 -0.04641 -0.04451 -0.04429 -0.04790 -0.04599 -0.04578 -0.04533 -0.04342 -0.04321 -0.09755 -0.08923 -0.09816 -0.08984 -0.09972 -0.09140 0.00294 0.00247 -0.00068 -0.00116 -0.00336 -0.00212 0.00017 0.00141 0.00742 0.01091 -0.00091 0.00258 -0.00834 -0.01091 -0.00030 -0.00287 0.00079 -0.00048 0.00126 -0.00001 0.00158 0.00274 -0.00188 -0.00073 0.00082 -0.00183 0.00337 0.00072 -0.00038 -0.00054 0.00088 0.00073 0.00007 -0.00104 -0.00110 -0.00220 -0.00125 -0.00014 0.00141 0.00251 -0.00002 -0.00319 -0.00045 0.00044 0.00025 0.00037 -0.00037 0.00201 -0.00022 0.00074 0.00335 -0.00016 -0.00001 -0.00330 -0.00011 0.00068 -0.00026 0.00015 0.00004 0.00005 0.00125 -0.00063 0.00000 -0.00004 0.00014 -0.00008 0.00009 0.00004 -0.00060 0.00018 0.00081 0.00008 0.00056 0.00008 0.00106 0.00010 -0.00038 -0.00004 0.00006 -0.00467 -0.00261 0.00212 -0.00057 0.00012 0.00143 -0.00065 -0.00018 0.00240 -0.00118 -0.00161 0.00346 0.00036 -0.00052 -0.00187 -0.00091 -0.00047 -0.00054 -0.00224 0.00297 0.00217 -0.00233 0.00004 -0.00061 0.00055 -0.00002 -0.00000 -0.00013 0.00007 -0.00004 -0.00005 0.00015 -0.00237 0.00174 0.00034 -0.00034 -0.00004 0.00044 0.00046 -0.00094 0.00046 -0.00011 -0.00017 0.00029 0.00002 -0.00046 0.00044 -0.00027 0.00002 0.00026 -0.00030 0.00026 0.00005 0.00004 0.00018 -0.00022 0.00012 -0.00031 0.00020 0.00025 -0.00030 0.00004 -0.00007 0.00015 -0.00008 0.00013 0.00002 -0.00016 -0.03524 -0.03626 0.05157 0.05260 0.05313 0.00343 0.00025 0.00281 0.00282 -0.00036 0.00220 -0.00241 -0.00275 -0.00358 -0.00456 -0.00491 -0.00574 0.00024 -0.00094 -0.00013 0.00002 0.02720 0.02702 0.02633 0.02831 0.02812 0.02743 0.02713 0.02695 0.02626 -0.00409 -0.00035 -0.00671 -0.00297 -0.00571 -0.00197 0.00109 0.00122 0.00107 0.00202 0.00215 0.00200 0.00310 0.00323 0.00308 -0.04641 -0.04452 -0.04435 -0.04784 -0.04595 -0.04578 -0.04534 -0.04344 -0.04328 -0.09742 -0.08910 -0.09827 -0.08995 -0.09974 -0.09142 0.00294 0.00247 -0.00068 -0.00116 -0.00336 -0.00212 0.00017 0.00141 0.00741 0.01091 -0.00091 0.00258 -0.00835 -0.01092 -0.00030 -0.00287 0.00079 -0.00048 0.00126 -0.00001 0.00157 0.00274 -0.00189 -0.00073 0.00082 -0.00183 0.00337 0.00072 -0.00038 -0.00054 0.00088 0.00073 0.00007 -0.00104 -0.00110 -0.00220 -0.00124 -0.00014 0.00141 0.00251 3.34498 2.74148 2.76073 2.81175 2.77471 2.53181 2.53574 2.92811 2.90140 2.89668 2.91405 2.05986 2.05419 2.85978 2.06546 2.63434 2.64266 2.06273 2.06502 2.06135 2.63854 2.64430 2.06018 2.05947 2.07133 2.63077 2.04293 2.04972 2.63564 2.04197 2.63111 2.05029 2.62557 2.04749 2.62551 2.04605 2.62959 2.04571 2.05030 1.91442 1.78824 1.87816 2.01365 2.04770 1.79268 1.89680 1.95750 1.94789 1.96620 1.90055 1.80165 1.91245 1.98074 1.92636 1.95815 1.88389 1.82872 1.91755 1.89244 1.99429 1.92526 1.90238 2.14632 2.09584 2.04065 1.90267 1.93193 1.94905 1.88724 1.88528 1.90605 2.14160 2.06720 2.07348 1.89578 1.87605 1.99443 1.88605 1.90693 1.90168 2.08452 2.09424 2.10423 2.17327 2.01395 2.09596 2.10972 2.09475 2.07871 2.11412 2.09039 2.07867 2.07504 2.11076 2.09736 2.07660 2.10112 2.10546 2.07205 2.10608 2.10505 2.14497 2.03373 2.10449 2.08278 2.08013 2.12026 -0.61872 1.51133 0.24754 2.39740 -1.80833 0.72069 -1.34476 2.83624 -1.31430 2.90343 0.80124 3.01748 0.98080 -1.13188 -1.28224 2.96426 0.85158 -0.00264 3.13661 -0.01280 3.13164 -0.57158 1.48073 -2.69536 1.45757 -2.77331 -0.66621 -2.68117 -0.62886 1.47824 -0.29646 2.87527 -2.26111 0.91062 1.84059 -1.27086 3.07956 1.00582 -1.12187 -1.19117 3.01827 0.89059 0.97955 -1.09419 3.06131 0.20736 -1.89218 2.24073 -1.83516 2.34848 0.19821 2.34630 0.24675 -1.90352 -0.39439 2.79350 1.65484 -1.44045 -2.46575 0.72215 -3.13178 0.03065 -0.01943 -3.14019 3.13190 -0.00725 0.01866 -3.12049 -3.08395 0.05376 0.01118 -3.13429 3.08018 -0.05645 -0.01695 3.12960 0.00575 -3.12972 3.12639 -0.00909 0.00268 3.13979 -3.13507 0.00204 0.00863 -3.13731 -3.13789 -0.00065 0.01126 -3.13330 -3.13640 0.00223 3.13444 -0.01136 -0.00265 3.13473 -3.14003 0.00577 0.00591 -3.13148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000033 0.439486 0.082301 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.684378e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1683.9374893129 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 -0.0441304564 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.756255 0.000000 7.868138 1.452415 0.000000 6.221542 5.040319 4.866884 0.000000 7.499947 2.294782 1.487684 3.805712 0.000000 6.793528 2.378635 2.370286 4.316217 1.548423 0.000000 6.067461 1.461153 2.386014 4.903536 2.417719 1.540272 0.000000 6.825637 2.911893 2.456993 2.423582 1.535471 2.548648 3.119079 0.000000 8.848220 3.679005 2.506397 4.386402 1.532465 2.564996 3.779991 2.497433 0.000000 4.554475 2.438122 3.568399 4.585491 3.409172 2.564508 1.515079 3.479192 4.855470 0.000000 9.001813 2.355153 1.468182 6.209343 2.498586 3.011444 3.079143 3.799472 2.900862 4.510450 0.000000 6.999968 3.170663 2.807490 2.792219 2.575196 3.709099 3.844933 1.393671 3.491364 4.041825 4.221573 0.000000 6.433078 4.040759 3.755496 1.339578 2.542535 3.043822 3.828195 1.398572 3.162142 3.827899 5.012217 2.379784 0.000000 4.028870 2.804055 3.909341 4.179900 3.862311 3.516944 2.556659 3.416882 5.365093 1.395599 5.099872 3.529435 3.767343 0.000000 4.024671 3.721679 4.796367 5.262208 4.446694 3.260296 2.503575 4.564545 5.744902 1.399639 5.574764 5.285468 4.585469 2.405755 0.000000 6.785084 4.382006 4.190660 2.399163 3.839801 4.827581 4.930919 2.405788 4.647143 4.768826 5.612229 1.392181 2.711510 3.951202 5.889693 0.000000 2.733155 4.194238 5.283381 4.524786 5.116240 4.701089 3.834425 4.451503 6.568352 2.427570 6.494022 4.473685 4.469351 1.395040 2.785965 4.504567 0.000000 2.733567 4.860742 5.973350 5.544729 5.571504 4.508254 3.798514 5.387306 6.881080 2.431392 6.874689 5.966490 5.179878 2.791782 1.391895 6.285228 2.425886 0.000000 6.385149 5.150706 5.011767 1.342053 4.281758 5.031331 5.341542 2.748288 4.974752 4.974865 6.434505 2.395057 2.290342 4.231770 5.845429 1.389097 4.514026 6.061773 0.000000 1.770096 5.028404 6.154379 5.192191 5.831050 5.085377 4.297767 5.318858 7.220471 2.784398 7.247066 5.603869 5.109895 2.398312 2.394802 5.664725 1.388799 1.391719 5.446223 0.000000 7.647282 2.987623 2.797419 5.257945 2.171615 1.090115 2.176169 3.462875 2.651004 3.388841 2.890544 4.628577 3.946540 4.490612 3.868080 5.813693 5.672923 5.187335 6.032152 5.941778 0.000000 6.287259 3.239542 3.326850 3.843218 2.218686 1.087037 2.195866 2.705135 3.046913 2.621128 4.080545 3.987783 2.660232 3.546391 2.978435 4.873525 4.494674 4.054751 4.772739 4.683460 1.760970 0.000000 6.508398 2.080992 3.006723 5.961660 3.241455 2.177902 1.093051 4.161997 4.412873 2.137363 3.221738 4.883878 4.857330 3.328437 2.695268 6.003565 4.500471 4.050997 6.432952 4.768116 2.316856 2.845190 0.000000 8.785208 4.431601 3.435147 3.985644 2.151677 2.863403 4.273453 2.682492 1.091468 5.139284 3.941707 3.840641 2.828546 5.651177 5.858791 4.773686 6.715609 6.888601 4.795494 7.250514 2.986661 2.950821 4.953616 0.000000 9.483566 4.107660 2.753648 4.608472 2.174015 3.509428 4.529971 2.765448 1.092743 5.575818 3.139260 3.376995 3.563635 5.882993 6.596173 4.477724 7.086559 7.690224 4.965117 7.885357 3.667930 4.027794 5.207293 1.768557 0.000000 9.445616 3.963550 2.819367 5.400976 2.184650 2.767576 3.969903 3.463710 1.090794 5.237939 2.651006 4.452225 4.128941 5.950977 6.024037 5.677171 7.207475 7.264946 6.035939 7.766121 2.408059 3.376213 4.347183 1.765730 1.779865 0.000000 9.885172 3.302043 2.089800 6.460832 2.845566 3.660441 4.032436 4.092192 2.691117 5.442794 1.090198 4.476124 5.282479 5.965207 6.511616 5.842045 7.349408 7.800871 6.672816 8.144591 3.458351 4.655566 4.244844 3.764954 2.641517 2.345286 0.000000 9.243488 2.527206 2.074907 6.939935 3.400441 3.833737 3.495249 4.530206 3.951454 4.832983 1.089847 4.700890 5.818721 5.318028 5.935678 6.052956 6.697615 7.200990 7.014752 7.508285 3.764923 4.915681 3.482627 5.003030 4.071462 3.726974 1.764098 0.000000 8.969581 2.697610 2.162991 6.532357 2.753668 2.721742 2.902380 4.224222 3.077608 4.416234 1.096026 4.908012 5.253157 5.276387 5.257465 6.285340 6.640990 6.624143 6.946145 7.199881 2.250020 3.766864 2.763078 3.981685 3.609549 2.547757 1.783302 1.778803 0.000000 7.552667 2.877275 2.441986 3.873202 2.793078 4.008180 3.919572 2.148852 3.701798 4.319515 3.742967 1.081024 3.370168 3.826215 5.670736 2.153275 4.892442 6.448301 3.381783 6.100276 4.819023 4.531166 4.846495 4.308165 3.442442 4.522842 3.983712 4.026329 4.594598 0.000000 6.604229 4.432801 4.144634 2.053821 2.738846 2.832390 3.902344 2.156934 3.114483 3.971279 5.210351 3.373129 1.084642 4.232960 4.460532 3.795437 4.905253 5.100667 3.252546 5.283398 3.566968 2.167304 4.809972 2.518120 3.754054 3.923573 5.475885 6.115084 5.237409 4.284257 0.000000 4.872950 2.449475 3.411257 4.060830 3.593631 3.678903 2.778732 3.027177 5.084507 2.150321 4.697318 2.772687 3.672480 1.080474 3.389345 3.243671 2.139871 3.872213 3.841698 3.374292 4.671618 3.913001 3.643284 5.493040 5.419025 5.742015 5.485673 4.841959 5.091836 2.900497 4.356596 0.000000 4.874315 4.079460 5.036057 5.895145 4.641744 3.226444 2.686537 5.049192 5.774093 2.154833 5.570838 5.940344 5.068628 3.391117 1.084922 6.675164 3.870868 2.140812 6.617802 3.376466 3.536659 2.949256 2.536763 5.866210 6.722691 5.871838 6.493959 5.979866 5.049716 6.295304 4.746181 4.290316 0.000000 7.199919 4.974343 4.832885 3.368667 4.729871 5.764427 5.702471 3.395707 5.529091 5.497327 6.210512 2.159270 3.794372 4.513596 6.659828 1.083442 4.951544 6.977153 2.148662 6.207958 6.742030 5.885973 6.739897 5.741445 5.229041 6.535247 6.415889 6.506488 6.985700 2.498461 4.877798 3.682431 7.506212 0.000000 2.873120 4.821728 5.833796 4.677456 5.733773 5.546475 4.709617 4.861196 7.162590 3.408201 7.120198 4.598631 4.876131 2.155702 3.868635 4.348311 1.082673 3.406188 4.384833 2.152388 6.563598 5.367417 5.431349 7.314767 7.553180 7.890025 7.921234 7.267091 7.396696 4.995433 5.467147 2.468230 4.953532 4.584943 0.000000 2.872315 5.826669 6.914508 6.332583 6.443486 5.256720 4.658561 6.321917 7.667116 3.413483 7.728524 6.984372 5.995765 3.874343 2.155760 7.278092 3.405530 1.082567 6.946429 2.154780 5.809861 4.707746 4.763729 7.596644 8.537456 7.984713 8.653706 8.075755 7.370911 7.499003 5.777605 4.954763 2.472001 7.990829 4.298558 0.000000 6.511845 6.152065 6.072265 2.068401 5.365538 6.067097 6.328644 3.832873 6.017188 5.813775 7.502358 3.386212 3.260241 4.947199 6.588241 2.154126 4.966440 6.612551 1.084942 5.846678 7.075846 5.735103 7.413614 5.773475 5.964795 7.086547 7.730474 8.050705 8.026775 4.291588 4.116182 4.597938 7.413126 2.485812 4.646820 7.442373 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5025702 0.2210984 0.1778451 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= 1.07D-06 NBF= 550 NBsUse= 549 1.00D-06 EigRej= 8.90D-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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.09188085567 -1265.09188086 1 1.260457298171e+03 -6.333604051589e+03 2.124155176886e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774208351 LenY= 3773882881 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11426 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 2.24D+02 4.39D+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= 3.21D+01 8.76D-01. 111 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 2.38D-01 3.64D-02. 111 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 9.72D-04 2.96D-03. 111 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 2.99D-06 2.26D-04. 105 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 6.95D-09 1.06D-05. 38 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 1.03D-11 3.22D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 1.21D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 701 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.00 Bohr**3. 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-0.0567592 0.073207 -0.0566997 0.0421513 0.1172937 0.0280732 -0.0091835 0.0368117 0.0839285 0.0917165 -0.0428951 0.1068655 -0.0621751 0.1021015 -0.0203131 0.0623596 -0.0404267 0.1320494 0.1002055 0.0470566 0.0953443 0.0922531 0.0566022 0.0706042 -0.0608146 0.0629503 0.0836519 0.1112726 -0.0544673 0.1139384 0.059067 0.1451051 0.0556127 -0.0245418 0.0498821 0.1059536 0.0884483 -0.0269262 0.1007463 -0.0618663 0.0673875 0.0597648 -0.0606353 0.0617082 0.1134652 0.0921236 -0.0441065 0.0903645 0.0874437 0.0484526 -0.0517211 0.0763475 -0.0362475 0.1369435 0.0793099 0.0730514 0.0806792 0.0917037 0.0263042 0.149705 -0.0381951 0.1400822 -0.0077406 0.0548181 -0.0089962 0.0277931 0.0907959 351.984664|-32.9845589|277.2764008|-4.5538839|-37.950721|291.7272607 0.000015073 -0.000010339 0.000001679 -0.000134886 -0.000119415 0.000120559 0.000064050 0.000096145 -0.000048553 -0.000046430 0.000064074 -0.000045061 -0.000025816 -0.000083211 -0.000001652 0.000019747 0.000091448 0.000054833 0.000116231 0.000066167 -0.000290378 -0.000029076 0.000025114 0.000125829 0.000036597 0.000010131 0.000015903 0.000013931 -0.000119151 0.000101779 -0.000065320 -0.000046583 -0.000012605 0.000034281 0.000075122 -0.000088502 0.000053114 -0.000051709 -0.000007769 -0.000046744 0.000079333 -0.000047176 0.000074112 -0.000030062 -0.000026154 0.000074019 -0.000095640 -0.000074420 0.000100029 0.000044711 -0.000040647 -0.000029195 0.000012782 0.000013302 -0.000060017 0.000001129 0.000138117 -0.000131844 -0.000040081 0.000066640 -0.000013312 0.000003130 0.000004371 0.000001332 -0.000017294 0.000005330 -0.000000821 -0.000014774 0.000065188 -0.000004565 0.000017216 0.000009632 -0.000001502 0.000011791 -0.000009706 0.000005171 0.000004664 0.000007286 -0.000002124 0.000021557 -0.000014813 -0.000008215 0.000005928 -0.000006329 0.000027771 -0.000006956 0.000001977 0.000009951 -0.000018999 -0.000016226 -0.000019424 0.000043358 0.000019840 0.000025692 -0.000006369 -0.000018842 0.000008975 -0.000021030 0.000013244 -0.000005954 0.000025982 -0.000025026 -0.000017537 0.000002161 -0.000014809 -0.000012432 -0.000023471 0.000018437 -0.000024865 0.000003143 0.000004722 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 29-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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 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/water/CONF1/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrisoxazole_RS CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 1683.9374893129 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 -0.0441304564 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.756255 0.000000 7.868138 1.452415 0.000000 6.221542 5.040319 4.866884 0.000000 7.499947 2.294782 1.487684 3.805712 0.000000 6.793528 2.378635 2.370286 4.316217 1.548423 0.000000 6.067461 1.461153 2.386014 4.903536 2.417719 1.540272 0.000000 6.825637 2.911893 2.456993 2.423582 1.535471 2.548648 3.119079 0.000000 8.848220 3.679005 2.506397 4.386402 1.532465 2.564996 3.779991 2.497433 0.000000 4.554475 2.438122 3.568399 4.585491 3.409172 2.564508 1.515079 3.479192 4.855470 0.000000 9.001813 2.355153 1.468182 6.209343 2.498586 3.011444 3.079143 3.799472 2.900862 4.510450 0.000000 6.999968 3.170663 2.807490 2.792219 2.575196 3.709099 3.844933 1.393671 3.491364 4.041825 4.221573 0.000000 6.433078 4.040759 3.755496 1.339578 2.542535 3.043822 3.828195 1.398572 3.162142 3.827899 5.012217 2.379784 0.000000 4.028870 2.804055 3.909341 4.179900 3.862311 3.516944 2.556659 3.416882 5.365093 1.395599 5.099872 3.529435 3.767343 0.000000 4.024671 3.721679 4.796367 5.262208 4.446694 3.260296 2.503575 4.564545 5.744902 1.399639 5.574764 5.285468 4.585469 2.405755 0.000000 6.785084 4.382006 4.190660 2.399163 3.839801 4.827581 4.930919 2.405788 4.647143 4.768826 5.612229 1.392181 2.711510 3.951202 5.889693 0.000000 2.733155 4.194238 5.283381 4.524786 5.116240 4.701089 3.834425 4.451503 6.568352 2.427570 6.494022 4.473685 4.469351 1.395040 2.785965 4.504567 0.000000 2.733567 4.860742 5.973350 5.544729 5.571504 4.508254 3.798514 5.387306 6.881080 2.431392 6.874689 5.966490 5.179878 2.791782 1.391895 6.285228 2.425886 0.000000 6.385149 5.150706 5.011767 1.342053 4.281758 5.031331 5.341542 2.748288 4.974752 4.974865 6.434505 2.395057 2.290342 4.231770 5.845429 1.389097 4.514026 6.061773 0.000000 1.770096 5.028404 6.154379 5.192191 5.831050 5.085377 4.297767 5.318858 7.220471 2.784398 7.247066 5.603869 5.109895 2.398312 2.394802 5.664725 1.388799 1.391719 5.446223 0.000000 7.647282 2.987623 2.797419 5.257945 2.171615 1.090115 2.176169 3.462875 2.651004 3.388841 2.890544 4.628577 3.946540 4.490612 3.868080 5.813693 5.672923 5.187335 6.032152 5.941778 0.000000 6.287259 3.239542 3.326850 3.843218 2.218686 1.087037 2.195866 2.705135 3.046913 2.621128 4.080545 3.987783 2.660232 3.546391 2.978435 4.873525 4.494674 4.054751 4.772739 4.683460 1.760970 0.000000 6.508398 2.080992 3.006723 5.961660 3.241455 2.177902 1.093051 4.161997 4.412873 2.137363 3.221738 4.883878 4.857330 3.328437 2.695268 6.003565 4.500471 4.050997 6.432952 4.768116 2.316856 2.845190 0.000000 8.785208 4.431601 3.435147 3.985644 2.151677 2.863403 4.273453 2.682492 1.091468 5.139284 3.941707 3.840641 2.828546 5.651177 5.858791 4.773686 6.715609 6.888601 4.795494 7.250514 2.986661 2.950821 4.953616 0.000000 9.483566 4.107660 2.753648 4.608472 2.174015 3.509428 4.529971 2.765448 1.092743 5.575818 3.139260 3.376995 3.563635 5.882993 6.596173 4.477724 7.086559 7.690224 4.965117 7.885357 3.667930 4.027794 5.207293 1.768557 0.000000 9.445616 3.963550 2.819367 5.400976 2.184650 2.767576 3.969903 3.463710 1.090794 5.237939 2.651006 4.452225 4.128941 5.950977 6.024037 5.677171 7.207475 7.264946 6.035939 7.766121 2.408059 3.376213 4.347183 1.765730 1.779865 0.000000 9.885172 3.302043 2.089800 6.460832 2.845566 3.660441 4.032436 4.092192 2.691117 5.442794 1.090198 4.476124 5.282479 5.965207 6.511616 5.842045 7.349408 7.800871 6.672816 8.144591 3.458351 4.655566 4.244844 3.764954 2.641517 2.345286 0.000000 9.243488 2.527206 2.074907 6.939935 3.400441 3.833737 3.495249 4.530206 3.951454 4.832983 1.089847 4.700890 5.818721 5.318028 5.935678 6.052956 6.697615 7.200990 7.014752 7.508285 3.764923 4.915681 3.482627 5.003030 4.071462 3.726974 1.764098 0.000000 8.969581 2.697610 2.162991 6.532357 2.753668 2.721742 2.902380 4.224222 3.077608 4.416234 1.096026 4.908012 5.253157 5.276387 5.257465 6.285340 6.640990 6.624143 6.946145 7.199881 2.250020 3.766864 2.763078 3.981685 3.609549 2.547757 1.783302 1.778803 0.000000 7.552667 2.877275 2.441986 3.873202 2.793078 4.008180 3.919572 2.148852 3.701798 4.319515 3.742967 1.081024 3.370168 3.826215 5.670736 2.153275 4.892442 6.448301 3.381783 6.100276 4.819023 4.531166 4.846495 4.308165 3.442442 4.522842 3.983712 4.026329 4.594598 0.000000 6.604229 4.432801 4.144634 2.053821 2.738846 2.832390 3.902344 2.156934 3.114483 3.971279 5.210351 3.373129 1.084642 4.232960 4.460532 3.795437 4.905253 5.100667 3.252546 5.283398 3.566968 2.167304 4.809972 2.518120 3.754054 3.923573 5.475885 6.115084 5.237409 4.284257 0.000000 4.872950 2.449475 3.411257 4.060830 3.593631 3.678903 2.778732 3.027177 5.084507 2.150321 4.697318 2.772687 3.672480 1.080474 3.389345 3.243671 2.139871 3.872213 3.841698 3.374292 4.671618 3.913001 3.643284 5.493040 5.419025 5.742015 5.485673 4.841959 5.091836 2.900497 4.356596 0.000000 4.874315 4.079460 5.036057 5.895145 4.641744 3.226444 2.686537 5.049192 5.774093 2.154833 5.570838 5.940344 5.068628 3.391117 1.084922 6.675164 3.870868 2.140812 6.617802 3.376466 3.536659 2.949256 2.536763 5.866210 6.722691 5.871838 6.493959 5.979866 5.049716 6.295304 4.746181 4.290316 0.000000 7.199919 4.974343 4.832885 3.368667 4.729871 5.764427 5.702471 3.395707 5.529091 5.497327 6.210512 2.159270 3.794372 4.513596 6.659828 1.083442 4.951544 6.977153 2.148662 6.207958 6.742030 5.885973 6.739897 5.741445 5.229041 6.535247 6.415889 6.506488 6.985700 2.498461 4.877798 3.682431 7.506212 0.000000 2.873120 4.821728 5.833796 4.677456 5.733773 5.546475 4.709617 4.861196 7.162590 3.408201 7.120198 4.598631 4.876131 2.155702 3.868635 4.348311 1.082673 3.406188 4.384833 2.152388 6.563598 5.367417 5.431349 7.314767 7.553180 7.890025 7.921234 7.267091 7.396696 4.995433 5.467147 2.468230 4.953532 4.584943 0.000000 2.872315 5.826669 6.914508 6.332583 6.443486 5.256720 4.658561 6.321917 7.667116 3.413483 7.728524 6.984372 5.995765 3.874343 2.155760 7.278092 3.405530 1.082567 6.946429 2.154780 5.809861 4.707746 4.763729 7.596644 8.537456 7.984713 8.653706 8.075755 7.370911 7.499003 5.777605 4.954763 2.472001 7.990829 4.298558 0.000000 6.511845 6.152065 6.072265 2.068401 5.365538 6.067097 6.328644 3.832873 6.017188 5.813775 7.502358 3.386212 3.260241 4.947199 6.588241 2.154126 4.966440 6.612551 1.084942 5.846678 7.075846 5.735103 7.413614 5.773475 5.964795 7.086547 7.730474 8.050705 8.026775 4.291588 4.116182 4.597938 7.413126 2.485812 4.646820 7.442373 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5025702 0.2210984 0.1778451 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= 1.07D-06 NBF= 550 NBsUse= 549 1.00D-06 EigRej= 8.90D-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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.09188085567 -1265.09188086 1 1.260457297079e+03 -6.333604053208e+03 2.124155179598e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774208351 LenY= 3773882881 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. PT728S Mon Nov 29 19:03:28 2021 GINC-BELVIS27 PAULAPLA 29-Nov-2021 0 Wavefunction pyrisoxazole_RS CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.0918809 RMSD=6.450e-09 Dipole=2.4381116,-0.9348584,0.6792714 Quadrupole=-0.7347222,-1.2098791,1.9446013,-3.1076902,6.044331,-12.6116041 PG=C01 [X(C16H17Cl1N2O1)] 0 -4.8999191406 -1.0236482656 0.0454507988 0 1.7511659653 -1.249046593 -1.1204146686 0 2.8988569527 -0.417561819 -0.8026920447 0 -0.1769973153 2.9253001404 0.944006875 0 2.4803695552 0.2438953674 0.4624346789 0 1.7879551909 -0.9068094649 1.233183748 0 1.1261895091 -1.7278303711 0.1104954739 0 1.491847765 1.3697012104 0.1261943371 0 3.669673746 0.8362591448 1.2260518391 0 -0.3775232835 -1.5629123312 0.026149378 0 4.0670872439 -1.3003347789 -0.6954135841 0 1.3477184312 1.8956378846 -1.1563557959 0 0.7066092679 1.9367655688 1.1350762367 0 -0.9964596421 -0.7311683681 -0.9080964705 0 -1.1736069832 -2.2416585792 0.9559570564 0 0.4335234601 2.9223299674 -1.3761734179 0 -2.3813887626 -0.5635449072 -0.9113395436 0 -2.556328544 -2.0828970607 0.9717134876 0 -0.3091918844 3.4005076121 -0.3041150166 0 -3.1429040385 -1.2381409349 0.0340584666 0 2.5394839917 -1.503809792 1.7500458985 0 1.0674813542 -0.5628306268 1.9709139842 0 1.361910654 -2.7891195967 0.2239002195 0 3.299686448 1.3622204712 2.1079685914 0 4.2095371835 1.5540086395 0.6035812155 0 4.360111175 0.0608430314 1.5605043197 0 4.9595787363 -0.6848323832 -0.5807504418 0 4.1522734288 -1.8465658142 -1.6346368764 0 4.0138562754 -2.0190317835 0.1303667023 0 1.9287645174 1.4929036325 -1.9741604035 0 0.7913533125 1.5788745773 2.1554593038 0 -0.4015080021 -0.2010776873 -1.6377949266 0 -0.7097069111 -2.8989212861 1.683870494 0 0.2937798003 3.3411247777 -2.3655818042 0 -2.8528737242 0.0869599895 -1.6370981449 0 -3.1643970046 -2.6072176957 1.6978626887 0 -1.035146882 4.1942346981 -0.4458376745 Gaussian 16 29-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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 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/water/CONF1/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyrisoxazole_RS CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 1683.9374893129 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 -0.0441304564 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.756255 0.000000 7.868138 1.452415 0.000000 6.221542 5.040319 4.866884 0.000000 7.499947 2.294782 1.487684 3.805712 0.000000 6.793528 2.378635 2.370286 4.316217 1.548423 0.000000 6.067461 1.461153 2.386014 4.903536 2.417719 1.540272 0.000000 6.825637 2.911893 2.456993 2.423582 1.535471 2.548648 3.119079 0.000000 8.848220 3.679005 2.506397 4.386402 1.532465 2.564996 3.779991 2.497433 0.000000 4.554475 2.438122 3.568399 4.585491 3.409172 2.564508 1.515079 3.479192 4.855470 0.000000 9.001813 2.355153 1.468182 6.209343 2.498586 3.011444 3.079143 3.799472 2.900862 4.510450 0.000000 6.999968 3.170663 2.807490 2.792219 2.575196 3.709099 3.844933 1.393671 3.491364 4.041825 4.221573 0.000000 6.433078 4.040759 3.755496 1.339578 2.542535 3.043822 3.828195 1.398572 3.162142 3.827899 5.012217 2.379784 0.000000 4.028870 2.804055 3.909341 4.179900 3.862311 3.516944 2.556659 3.416882 5.365093 1.395599 5.099872 3.529435 3.767343 0.000000 4.024671 3.721679 4.796367 5.262208 4.446694 3.260296 2.503575 4.564545 5.744902 1.399639 5.574764 5.285468 4.585469 2.405755 0.000000 6.785084 4.382006 4.190660 2.399163 3.839801 4.827581 4.930919 2.405788 4.647143 4.768826 5.612229 1.392181 2.711510 3.951202 5.889693 0.000000 2.733155 4.194238 5.283381 4.524786 5.116240 4.701089 3.834425 4.451503 6.568352 2.427570 6.494022 4.473685 4.469351 1.395040 2.785965 4.504567 0.000000 2.733567 4.860742 5.973350 5.544729 5.571504 4.508254 3.798514 5.387306 6.881080 2.431392 6.874689 5.966490 5.179878 2.791782 1.391895 6.285228 2.425886 0.000000 6.385149 5.150706 5.011767 1.342053 4.281758 5.031331 5.341542 2.748288 4.974752 4.974865 6.434505 2.395057 2.290342 4.231770 5.845429 1.389097 4.514026 6.061773 0.000000 1.770096 5.028404 6.154379 5.192191 5.831050 5.085377 4.297767 5.318858 7.220471 2.784398 7.247066 5.603869 5.109895 2.398312 2.394802 5.664725 1.388799 1.391719 5.446223 0.000000 7.647282 2.987623 2.797419 5.257945 2.171615 1.090115 2.176169 3.462875 2.651004 3.388841 2.890544 4.628577 3.946540 4.490612 3.868080 5.813693 5.672923 5.187335 6.032152 5.941778 0.000000 6.287259 3.239542 3.326850 3.843218 2.218686 1.087037 2.195866 2.705135 3.046913 2.621128 4.080545 3.987783 2.660232 3.546391 2.978435 4.873525 4.494674 4.054751 4.772739 4.683460 1.760970 0.000000 6.508398 2.080992 3.006723 5.961660 3.241455 2.177902 1.093051 4.161997 4.412873 2.137363 3.221738 4.883878 4.857330 3.328437 2.695268 6.003565 4.500471 4.050997 6.432952 4.768116 2.316856 2.845190 0.000000 8.785208 4.431601 3.435147 3.985644 2.151677 2.863403 4.273453 2.682492 1.091468 5.139284 3.941707 3.840641 2.828546 5.651177 5.858791 4.773686 6.715609 6.888601 4.795494 7.250514 2.986661 2.950821 4.953616 0.000000 9.483566 4.107660 2.753648 4.608472 2.174015 3.509428 4.529971 2.765448 1.092743 5.575818 3.139260 3.376995 3.563635 5.882993 6.596173 4.477724 7.086559 7.690224 4.965117 7.885357 3.667930 4.027794 5.207293 1.768557 0.000000 9.445616 3.963550 2.819367 5.400976 2.184650 2.767576 3.969903 3.463710 1.090794 5.237939 2.651006 4.452225 4.128941 5.950977 6.024037 5.677171 7.207475 7.264946 6.035939 7.766121 2.408059 3.376213 4.347183 1.765730 1.779865 0.000000 9.885172 3.302043 2.089800 6.460832 2.845566 3.660441 4.032436 4.092192 2.691117 5.442794 1.090198 4.476124 5.282479 5.965207 6.511616 5.842045 7.349408 7.800871 6.672816 8.144591 3.458351 4.655566 4.244844 3.764954 2.641517 2.345286 0.000000 9.243488 2.527206 2.074907 6.939935 3.400441 3.833737 3.495249 4.530206 3.951454 4.832983 1.089847 4.700890 5.818721 5.318028 5.935678 6.052956 6.697615 7.200990 7.014752 7.508285 3.764923 4.915681 3.482627 5.003030 4.071462 3.726974 1.764098 0.000000 8.969581 2.697610 2.162991 6.532357 2.753668 2.721742 2.902380 4.224222 3.077608 4.416234 1.096026 4.908012 5.253157 5.276387 5.257465 6.285340 6.640990 6.624143 6.946145 7.199881 2.250020 3.766864 2.763078 3.981685 3.609549 2.547757 1.783302 1.778803 0.000000 7.552667 2.877275 2.441986 3.873202 2.793078 4.008180 3.919572 2.148852 3.701798 4.319515 3.742967 1.081024 3.370168 3.826215 5.670736 2.153275 4.892442 6.448301 3.381783 6.100276 4.819023 4.531166 4.846495 4.308165 3.442442 4.522842 3.983712 4.026329 4.594598 0.000000 6.604229 4.432801 4.144634 2.053821 2.738846 2.832390 3.902344 2.156934 3.114483 3.971279 5.210351 3.373129 1.084642 4.232960 4.460532 3.795437 4.905253 5.100667 3.252546 5.283398 3.566968 2.167304 4.809972 2.518120 3.754054 3.923573 5.475885 6.115084 5.237409 4.284257 0.000000 4.872950 2.449475 3.411257 4.060830 3.593631 3.678903 2.778732 3.027177 5.084507 2.150321 4.697318 2.772687 3.672480 1.080474 3.389345 3.243671 2.139871 3.872213 3.841698 3.374292 4.671618 3.913001 3.643284 5.493040 5.419025 5.742015 5.485673 4.841959 5.091836 2.900497 4.356596 0.000000 4.874315 4.079460 5.036057 5.895145 4.641744 3.226444 2.686537 5.049192 5.774093 2.154833 5.570838 5.940344 5.068628 3.391117 1.084922 6.675164 3.870868 2.140812 6.617802 3.376466 3.536659 2.949256 2.536763 5.866210 6.722691 5.871838 6.493959 5.979866 5.049716 6.295304 4.746181 4.290316 0.000000 7.199919 4.974343 4.832885 3.368667 4.729871 5.764427 5.702471 3.395707 5.529091 5.497327 6.210512 2.159270 3.794372 4.513596 6.659828 1.083442 4.951544 6.977153 2.148662 6.207958 6.742030 5.885973 6.739897 5.741445 5.229041 6.535247 6.415889 6.506488 6.985700 2.498461 4.877798 3.682431 7.506212 0.000000 2.873120 4.821728 5.833796 4.677456 5.733773 5.546475 4.709617 4.861196 7.162590 3.408201 7.120198 4.598631 4.876131 2.155702 3.868635 4.348311 1.082673 3.406188 4.384833 2.152388 6.563598 5.367417 5.431349 7.314767 7.553180 7.890025 7.921234 7.267091 7.396696 4.995433 5.467147 2.468230 4.953532 4.584943 0.000000 2.872315 5.826669 6.914508 6.332583 6.443486 5.256720 4.658561 6.321917 7.667116 3.413483 7.728524 6.984372 5.995765 3.874343 2.155760 7.278092 3.405530 1.082567 6.946429 2.154780 5.809861 4.707746 4.763729 7.596644 8.537456 7.984713 8.653706 8.075755 7.370911 7.499003 5.777605 4.954763 2.472001 7.990829 4.298558 0.000000 6.511845 6.152065 6.072265 2.068401 5.365538 6.067097 6.328644 3.832873 6.017188 5.813775 7.502358 3.386212 3.260241 4.947199 6.588241 2.154126 4.966440 6.612551 1.084942 5.846678 7.075846 5.735103 7.413614 5.773475 5.964795 7.086547 7.730474 8.050705 8.026775 4.291588 4.116182 4.597938 7.413126 2.485812 4.646820 7.442373 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5025702 0.2210984 0.1778451 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= 1.07D-06 NBF= 550 NBsUse= 549 1.00D-06 EigRej= 8.90D-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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.09188085568 -1265.09188085560 0.000000000078 -1265.09188086 2 1.260457297543e+03 -6.333604050296e+03 2.124155176222e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774208351 LenY= 3773882881 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 4.7694 259.96 0.0011 0.000 75 77 0.15800 76 77 0.68343 -1264.91660836 2 Singlet-A 5.0053 247.70 0.0228 0.000 72 78 0.10401 72 79 0.12516 73 77 -0.34528 75 77 0.49346 75 78 0.14685 75 79 -0.13834 76 78 -0.17608 3 Singlet-A 5.0198 246.99 0.0200 0.000 72 77 0.16158 72 79 0.10719 73 77 0.52151 73 78 -0.13035 75 77 0.10833 75 78 0.16128 75 79 -0.14039 76 78 -0.29004 4 Singlet-A 5.0447 245.77 0.0069 0.000 73 77 0.23470 75 77 0.38963 75 78 -0.10129 76 77 -0.11561 76 78 0.46144 76 80 0.12839 5 Singlet-A 5.1026 242.98 0.0003 0.000 72 78 0.12504 72 79 0.12424 75 77 -0.19480 75 78 0.43368 75 79 -0.16227 76 78 0.32379 76 79 0.14429 76 80 0.25602 6 Singlet-A 5.2115 237.91 0.0032 0.000 75 78 -0.11831 75 80 0.14517 76 78 -0.19522 76 79 -0.23955 76 80 0.59352 7 Singlet-A 5.2626 235.59 0.0032 0.000 75 78 -0.17125 75 79 0.16317 76 79 0.63002 76 80 0.17180 8 Singlet-A 5.3412 232.13 0.0017 0.000 72 78 0.10225 72 80 0.10933 73 78 0.33347 73 80 0.55639 75 80 -0.17622 9 Singlet-A 5.3771 230.58 0.0254 0.000 71 80 0.15059 73 78 0.11059 73 80 0.14768 74 77 0.41989 75 77 0.12392 75 78 0.17822 75 79 0.14152 75 80 0.38920 10 Singlet-A 5.4477 227.59 0.0545 0.000 71 80 0.11675 72 77 0.12258 72 78 0.10201 74 77 0.40861 75 78 -0.31144 75 79 -0.32290 75 80 -0.21215 PT33156.500S Mon Nov 29 19:38:08 2021 GINC-BELVIS27 PAULAPLA 29-Nov-2021 0 Electronic spectrum pyrisoxazole_RS CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.0918809 RMSD=1.852e-09 PG=C01[X(C16H17Cl1N2O1)] 0 -4.8999191406 -1.0236482656 0.0454507988 0 1.7511659653 -1.249046593 -1.1204146686 0 2.8988569527 -0.417561819 -0.8026920447 0 -0.1769973153 2.9253001404 0.944006875 0 2.4803695552 0.2438953674 0.4624346789 0 1.7879551909 -0.9068094649 1.233183748 0 1.1261895091 -1.7278303711 0.1104954739 0 1.491847765 1.3697012104 0.1261943371 0 3.669673746 0.8362591448 1.2260518391 0 -0.3775232835 -1.5629123312 0.026149378 0 4.0670872439 -1.3003347789 -0.6954135841 0 1.3477184312 1.8956378846 -1.1563557959 0 0.7066092679 1.9367655688 1.1350762367 0 -0.9964596421 -0.7311683681 -0.9080964705 0 -1.1736069832 -2.2416585792 0.9559570564 0 0.4335234601 2.9223299674 -1.3761734179 0 -2.3813887626 -0.5635449072 -0.9113395436 0 -2.556328544 -2.0828970607 0.9717134876 0 -0.3091918844 3.4005076121 -0.3041150166 0 -3.1429040385 -1.2381409349 0.0340584666 0 2.5394839917 -1.503809792 1.7500458985 0 1.0674813542 -0.5628306268 1.9709139842 0 1.361910654 -2.7891195967 0.2239002195 0 3.299686448 1.3622204712 2.1079685914 0 4.2095371835 1.5540086395 0.6035812155 0 4.360111175 0.0608430314 1.5605043197 0 4.9595787363 -0.6848323832 -0.5807504418 0 4.1522734288 -1.8465658142 -1.6346368764 0 4.0138562754 -2.0190317835 0.1303667023 0 1.9287645174 1.4929036325 -1.9741604035 0 0.7913533125 1.5788745773 2.1554593038 0 -0.4015080021 -0.2010776873 -1.6377949266 0 -0.7097069111 -2.8989212861 1.683870494 0 0.2937798003 3.3411247777 -2.3655818042 0 -2.8528737242 0.0869599895 -1.6370981449 0 -3.1643970046 -2.6072176957 1.6978626887 0 -1.035146882 4.1942346981 -0.4458376745 Gaussian 16 29-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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 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/water/CONF1/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrisoxazole_RS CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 1683.9374893129 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 -0.0441304564 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.756255 0.000000 7.868138 1.452415 0.000000 6.221542 5.040319 4.866884 0.000000 7.499947 2.294782 1.487684 3.805712 0.000000 6.793528 2.378635 2.370286 4.316217 1.548423 0.000000 6.067461 1.461153 2.386014 4.903536 2.417719 1.540272 0.000000 6.825637 2.911893 2.456993 2.423582 1.535471 2.548648 3.119079 0.000000 8.848220 3.679005 2.506397 4.386402 1.532465 2.564996 3.779991 2.497433 0.000000 4.554475 2.438122 3.568399 4.585491 3.409172 2.564508 1.515079 3.479192 4.855470 0.000000 9.001813 2.355153 1.468182 6.209343 2.498586 3.011444 3.079143 3.799472 2.900862 4.510450 0.000000 6.999968 3.170663 2.807490 2.792219 2.575196 3.709099 3.844933 1.393671 3.491364 4.041825 4.221573 0.000000 6.433078 4.040759 3.755496 1.339578 2.542535 3.043822 3.828195 1.398572 3.162142 3.827899 5.012217 2.379784 0.000000 4.028870 2.804055 3.909341 4.179900 3.862311 3.516944 2.556659 3.416882 5.365093 1.395599 5.099872 3.529435 3.767343 0.000000 4.024671 3.721679 4.796367 5.262208 4.446694 3.260296 2.503575 4.564545 5.744902 1.399639 5.574764 5.285468 4.585469 2.405755 0.000000 6.785084 4.382006 4.190660 2.399163 3.839801 4.827581 4.930919 2.405788 4.647143 4.768826 5.612229 1.392181 2.711510 3.951202 5.889693 0.000000 2.733155 4.194238 5.283381 4.524786 5.116240 4.701089 3.834425 4.451503 6.568352 2.427570 6.494022 4.473685 4.469351 1.395040 2.785965 4.504567 0.000000 2.733567 4.860742 5.973350 5.544729 5.571504 4.508254 3.798514 5.387306 6.881080 2.431392 6.874689 5.966490 5.179878 2.791782 1.391895 6.285228 2.425886 0.000000 6.385149 5.150706 5.011767 1.342053 4.281758 5.031331 5.341542 2.748288 4.974752 4.974865 6.434505 2.395057 2.290342 4.231770 5.845429 1.389097 4.514026 6.061773 0.000000 1.770096 5.028404 6.154379 5.192191 5.831050 5.085377 4.297767 5.318858 7.220471 2.784398 7.247066 5.603869 5.109895 2.398312 2.394802 5.664725 1.388799 1.391719 5.446223 0.000000 7.647282 2.987623 2.797419 5.257945 2.171615 1.090115 2.176169 3.462875 2.651004 3.388841 2.890544 4.628577 3.946540 4.490612 3.868080 5.813693 5.672923 5.187335 6.032152 5.941778 0.000000 6.287259 3.239542 3.326850 3.843218 2.218686 1.087037 2.195866 2.705135 3.046913 2.621128 4.080545 3.987783 2.660232 3.546391 2.978435 4.873525 4.494674 4.054751 4.772739 4.683460 1.760970 0.000000 6.508398 2.080992 3.006723 5.961660 3.241455 2.177902 1.093051 4.161997 4.412873 2.137363 3.221738 4.883878 4.857330 3.328437 2.695268 6.003565 4.500471 4.050997 6.432952 4.768116 2.316856 2.845190 0.000000 8.785208 4.431601 3.435147 3.985644 2.151677 2.863403 4.273453 2.682492 1.091468 5.139284 3.941707 3.840641 2.828546 5.651177 5.858791 4.773686 6.715609 6.888601 4.795494 7.250514 2.986661 2.950821 4.953616 0.000000 9.483566 4.107660 2.753648 4.608472 2.174015 3.509428 4.529971 2.765448 1.092743 5.575818 3.139260 3.376995 3.563635 5.882993 6.596173 4.477724 7.086559 7.690224 4.965117 7.885357 3.667930 4.027794 5.207293 1.768557 0.000000 9.445616 3.963550 2.819367 5.400976 2.184650 2.767576 3.969903 3.463710 1.090794 5.237939 2.651006 4.452225 4.128941 5.950977 6.024037 5.677171 7.207475 7.264946 6.035939 7.766121 2.408059 3.376213 4.347183 1.765730 1.779865 0.000000 9.885172 3.302043 2.089800 6.460832 2.845566 3.660441 4.032436 4.092192 2.691117 5.442794 1.090198 4.476124 5.282479 5.965207 6.511616 5.842045 7.349408 7.800871 6.672816 8.144591 3.458351 4.655566 4.244844 3.764954 2.641517 2.345286 0.000000 9.243488 2.527206 2.074907 6.939935 3.400441 3.833737 3.495249 4.530206 3.951454 4.832983 1.089847 4.700890 5.818721 5.318028 5.935678 6.052956 6.697615 7.200990 7.014752 7.508285 3.764923 4.915681 3.482627 5.003030 4.071462 3.726974 1.764098 0.000000 8.969581 2.697610 2.162991 6.532357 2.753668 2.721742 2.902380 4.224222 3.077608 4.416234 1.096026 4.908012 5.253157 5.276387 5.257465 6.285340 6.640990 6.624143 6.946145 7.199881 2.250020 3.766864 2.763078 3.981685 3.609549 2.547757 1.783302 1.778803 0.000000 7.552667 2.877275 2.441986 3.873202 2.793078 4.008180 3.919572 2.148852 3.701798 4.319515 3.742967 1.081024 3.370168 3.826215 5.670736 2.153275 4.892442 6.448301 3.381783 6.100276 4.819023 4.531166 4.846495 4.308165 3.442442 4.522842 3.983712 4.026329 4.594598 0.000000 6.604229 4.432801 4.144634 2.053821 2.738846 2.832390 3.902344 2.156934 3.114483 3.971279 5.210351 3.373129 1.084642 4.232960 4.460532 3.795437 4.905253 5.100667 3.252546 5.283398 3.566968 2.167304 4.809972 2.518120 3.754054 3.923573 5.475885 6.115084 5.237409 4.284257 0.000000 4.872950 2.449475 3.411257 4.060830 3.593631 3.678903 2.778732 3.027177 5.084507 2.150321 4.697318 2.772687 3.672480 1.080474 3.389345 3.243671 2.139871 3.872213 3.841698 3.374292 4.671618 3.913001 3.643284 5.493040 5.419025 5.742015 5.485673 4.841959 5.091836 2.900497 4.356596 0.000000 4.874315 4.079460 5.036057 5.895145 4.641744 3.226444 2.686537 5.049192 5.774093 2.154833 5.570838 5.940344 5.068628 3.391117 1.084922 6.675164 3.870868 2.140812 6.617802 3.376466 3.536659 2.949256 2.536763 5.866210 6.722691 5.871838 6.493959 5.979866 5.049716 6.295304 4.746181 4.290316 0.000000 7.199919 4.974343 4.832885 3.368667 4.729871 5.764427 5.702471 3.395707 5.529091 5.497327 6.210512 2.159270 3.794372 4.513596 6.659828 1.083442 4.951544 6.977153 2.148662 6.207958 6.742030 5.885973 6.739897 5.741445 5.229041 6.535247 6.415889 6.506488 6.985700 2.498461 4.877798 3.682431 7.506212 0.000000 2.873120 4.821728 5.833796 4.677456 5.733773 5.546475 4.709617 4.861196 7.162590 3.408201 7.120198 4.598631 4.876131 2.155702 3.868635 4.348311 1.082673 3.406188 4.384833 2.152388 6.563598 5.367417 5.431349 7.314767 7.553180 7.890025 7.921234 7.267091 7.396696 4.995433 5.467147 2.468230 4.953532 4.584943 0.000000 2.872315 5.826669 6.914508 6.332583 6.443486 5.256720 4.658561 6.321917 7.667116 3.413483 7.728524 6.984372 5.995765 3.874343 2.155760 7.278092 3.405530 1.082567 6.946429 2.154780 5.809861 4.707746 4.763729 7.596644 8.537456 7.984713 8.653706 8.075755 7.370911 7.499003 5.777605 4.954763 2.472001 7.990829 4.298558 0.000000 6.511845 6.152065 6.072265 2.068401 5.365538 6.067097 6.328644 3.832873 6.017188 5.813775 7.502358 3.386212 3.260241 4.947199 6.588241 2.154126 4.966440 6.612551 1.084942 5.846678 7.075846 5.735103 7.413614 5.773475 5.964795 7.086547 7.730474 8.050705 8.026775 4.291588 4.116182 4.597938 7.413126 2.485812 4.646820 7.442373 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5025702 0.2210984 0.1778451 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= 1.08D-06 NBF= 941 NBsUse= 938 1.00D-06 EigRej= 8.28D-07 NBFU= 938 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= 1055 1055 1055 1055 1055 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.09657131459 -1265.14975737742 -0.053186062828 -1265.14973228331 0.000025094108 -1265.15004405857 -0.000311775264 -1265.15006666745 -0.000022608874 -1265.15007006831 -0.000003400864 -1265.15007030360 -0.000000235293 -1265.15007032217 -0.000000018563 -1265.15007032301 -0.000000000838 -1265.15007032293 0.000000000075 -1265.15007032275 0.000000000178 -1265.15007032 11 1.260198133400e+03 -6.333659532461e+03 2.124411633063e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772595439 LenY= 3771468657 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. PT31150.400S Mon Nov 29 20:10:40 2021 GINC-BELVIS27 PAULAPLA 29-Nov-2021 0 Single Point pyrisoxazole_RS CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.1500703 RMSD=9.270e-09 Dipole=2.4138148,-0.9269372,0.6360792 Quadrupole=-1.0413437,-1.0770525,2.1183962,-3.0035507,5.8522891,-12.2308272 PG=C01 [X(C16H17Cl1N2O1)] 0 -4.8999191406 -1.0236482656 0.0454507988 0 1.7511659653 -1.249046593 -1.1204146686 0 2.8988569527 -0.417561819 -0.8026920447 0 -0.1769973153 2.9253001404 0.944006875 0 2.4803695552 0.2438953674 0.4624346789 0 1.7879551909 -0.9068094649 1.233183748 0 1.1261895091 -1.7278303711 0.1104954739 0 1.491847765 1.3697012104 0.1261943371 0 3.669673746 0.8362591448 1.2260518391 0 -0.3775232835 -1.5629123312 0.026149378 0 4.0670872439 -1.3003347789 -0.6954135841 0 1.3477184312 1.8956378846 -1.1563557959 0 0.7066092679 1.9367655688 1.1350762367 0 -0.9964596421 -0.7311683681 -0.9080964705 0 -1.1736069832 -2.2416585792 0.9559570564 0 0.4335234601 2.9223299674 -1.3761734179 0 -2.3813887626 -0.5635449072 -0.9113395436 0 -2.556328544 -2.0828970607 0.9717134876 0 -0.3091918844 3.4005076121 -0.3041150166 0 -3.1429040385 -1.2381409349 0.0340584666 0 2.5394839917 -1.503809792 1.7500458985 0 1.0674813542 -0.5628306268 1.9709139842 0 1.361910654 -2.7891195967 0.2239002195 0 3.299686448 1.3622204712 2.1079685914 0 4.2095371835 1.5540086395 0.6035812155 0 4.360111175 0.0608430314 1.5605043197 0 4.9595787363 -0.6848323832 -0.5807504418 0 4.1522734288 -1.8465658142 -1.6346368764 0 4.0138562754 -2.0190317835 0.1303667023 0 1.9287645174 1.4929036325 -1.9741604035 0 0.7913533125 1.5788745773 2.1554593038 0 -0.4015080021 -0.2010776873 -1.6377949266 0 -0.7097069111 -2.8989212861 1.683870494 0 0.2937798003 3.3411247777 -2.3655818042 0 -2.8528737242 0.0869599895 -1.6370981449 0 -3.1643970046 -2.6072176957 1.6978626887 0 -1.035146882 4.1942346981 -0.4458376745