Gaussian 16 GINC-DUBNIO PAULAPLA Optimization pyrisoxazole_RS CONF18 gas EM64L-G16RevC.01 25-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 76 76 550 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C16H17ClN2O)] C1[X(C16H17ClN2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 271.63699999999983 0 1 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2898095/Gau-71826.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2898095/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/gas/CONF18/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyrisoxazole_RS CONF18 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 3 7 5 11 13 19 6 8 9 7 21 22 10 23 12 13 24 25 26 14 15 27 28 29 16 30 31 17 32 18 33 19 34 20 35 20 36 37 1.7288 1.4192 1.4032 1.4731 1.4394 1.3277 1.3211 1.548 1.5154 1.5298 1.5461 1.0904 1.0889 1.5122 1.0938 1.3942 1.3893 1.0903 1.0902 1.0904 1.3885 1.3916 1.0894 1.0955 1.0896 1.3814 1.0828 1.0839 1.3873 1.0806 1.3844 1.0846 1.3887 1.0815 1.3844 1.0816 1.3861 1.0813 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 103.4257 103.9916 107.8806 117.0245 117.9302 100.0192 107.237 113.6245 111.9179 109.898 113.3905 103.4344 110.7826 111.8524 112.0834 111.5 107.2596 104.5711 113.2041 106.1367 112.8478 111.212 108.659 119.9165 123.2502 116.8305 110.2171 110.9656 112.6635 107.272 107.9062 107.6061 122.4161 119.1047 118.4692 109.3535 114.402 107.9166 108.4256 107.7348 108.8135 119.3975 119.9116 120.6898 124.2899 115.0064 120.7036 120.8072 120.1258 119.067 121.4147 119.933 118.6521 118.5403 121.0204 120.4392 119.6816 120.2139 120.1042 119.1004 120.5527 120.3468 123.0115 116.4496 120.5389 119.8001 119.6761 120.5237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51.632 176.551 -37.3012 85.924 -154.9717 -42.0259 -158.8786 75.0074 -160.8617 82.2857 -43.8284 67.9001 -53.9171 -175.1719 -175.3726 62.8102 -58.4445 -0.1621 179.9606 0.1169 -179.8432 18.4439 138.7147 -101.6738 131.7376 -107.9916 11.6199 -101.3401 18.9307 138.5422 44.0658 -136.5603 -64.6689 114.7049 170.3191 -10.3071 -51.4055 -170.0874 69.1809 59.7111 -58.9708 -179.7025 -174.197 67.1211 -53.6107 10.7106 -112.7448 124.8479 -108.6694 127.8752 5.4679 131.0686 7.6132 -114.7941 -2.3489 176.4801 116.1834 -64.9877 -119.9896 58.8393 179.3415 -1.0332 -0.0717 179.5536 -179.2513 0.6193 0.1405 -179.9889 179.5139 -0.4248 0.6778 -179.2609 -179.2738 0.5702 -0.3983 179.4456 0.034 179.9465 -179.5883 0.3242 -0.4791 179.7376 179.4603 -0.323 -0.08 179.7713 -179.9259 -0.0745 -0.0568 179.9017 -179.9698 -0.0113 -179.8818 -0.015 -0.0982 179.7686 -179.8429 0.2902 0.3054 -179.5615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1650.3082199220 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= 1.28D-06 NBF= 550 NBsUse= 547 1.00D-06 EigRej= 9.91D-07 NBFU= 547 Berny optimization. local minimum Step number 14 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00225 0.00425 0.00539 0.01157 0.01515 0.01549 0.01565 0.02165 0.02204 0.02246 0.02249 0.02252 0.02268 0.02275 0.02282 0.02284 0.02289 0.02289 0.02301 0.02365 0.02420 0.02593 0.03061 0.03988 0.04308 0.04810 0.05150 0.05515 0.05772 0.06019 0.06736 0.06972 0.07398 0.07973 0.08002 0.08583 0.08968 0.11770 0.15040 0.15571 0.15870 0.15926 0.15989 0.15998 0.16000 0.16000 0.16000 0.16001 0.16020 0.16065 0.16192 0.16244 0.16421 0.17019 0.18919 0.20389 0.21943 0.22054 0.22100 0.23068 0.23374 0.24161 0.24757 0.25002 0.25504 0.26203 0.26839 0.28934 0.29420 0.32991 0.33475 0.34250 0.34432 0.34714 0.34746 0.34781 0.34811 0.34894 0.34906 0.35070 0.35401 0.35469 0.35500 0.35577 0.35808 0.35818 0.35828 0.35889 0.36430 0.36841 0.40426 0.40515 0.43297 0.43707 0.43895 0.45660 0.47362 0.47695 0.47930 0.48123 0.49571 0.51568 0.57896 0.60127 -1.07186066e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.32814 2.75080 2.69121 2.82923 2.74270 2.53244 2.51923 2.95097 2.88267 2.90382 2.93854 2.06053 2.05660 2.87492 2.06533 2.64744 2.63881 2.06329 2.06355 2.06274 2.63497 2.64152 2.06148 2.07328 2.06335 2.62203 2.04777 2.04887 2.63373 2.04361 2.63083 2.05173 2.63801 2.04812 2.62781 2.04591 2.62981 2.04560 2.05307 1.79150 1.80601 1.86106 2.04735 2.05181 1.75150 1.86586 1.97440 1.95402 1.91373 1.99036 1.81658 1.92472 1.94976 1.94663 1.94185 1.88483 1.82135 1.97288 1.83922 1.97660 1.94383 1.90468 2.08963 2.15140 2.04211 1.90383 1.93246 1.95974 1.88591 1.89382 1.88629 2.12484 2.08544 2.07289 1.89401 1.97952 1.87884 1.89938 1.89727 1.91325 2.08378 2.08732 2.11204 2.16929 2.00656 2.10733 2.10865 2.08054 2.09398 2.11489 2.09346 2.07483 2.07034 2.11219 2.10066 2.08246 2.10628 2.09444 2.07566 2.11044 2.09709 2.14904 2.02943 2.10472 2.08678 2.08464 2.11177 0.90754 3.07742 -0.69156 1.46356 -2.74097 -0.70893 -2.74962 1.32830 -2.75202 1.49047 -0.71480 1.19785 -0.91506 -3.03484 -3.07234 1.09793 -1.02185 -0.00307 3.13992 0.00254 -3.13939 0.28054 2.37045 -1.81649 2.25455 -1.93871 0.15752 -1.80138 0.28854 2.38478 0.80926 -2.34302 -1.09261 2.03830 3.00497 -0.14731 -0.90972 -2.98286 1.19019 1.02932 -1.04382 3.12923 -3.04705 1.16299 -0.94715 0.24296 -1.90974 2.21888 -1.83206 2.29843 0.14386 2.34532 0.19262 -1.96194 -0.03368 3.10153 2.03316 -1.11481 -2.07410 1.06112 3.13281 -0.01964 0.00124 3.13198 -3.12998 0.01015 0.00120 3.14133 -3.13780 -0.00254 0.01013 -3.13779 3.14125 0.00079 -0.00653 3.13620 -0.00170 3.13962 -3.13229 0.00903 -0.00498 3.13615 -3.14019 0.00094 -0.00217 3.14010 3.13830 -0.00262 -0.00022 -3.14146 -3.14154 0.00040 3.13822 -0.00401 -0.00291 3.13804 -3.13471 0.00752 0.00621 -3.13475 -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 0.00001 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 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0.00007 0.00004 0.00003 0.00006 0.00003 0.00003 0.00006 0.00003 0.00015 0.00018 0.00015 0.00019 0.00014 0.00017 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00002 -0.00004 -0.00006 -0.00004 -0.00002 -0.00004 -0.00001 0.00010 0.00007 0.00012 0.00010 0.00011 0.00009 0.00004 0.00003 0.00001 0.00000 -0.00005 -0.00005 -0.00002 -0.00001 -0.00003 -0.00004 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 3.32814 2.75083 2.69119 2.82924 2.74270 2.53243 2.51923 2.95096 2.88268 2.90380 2.93853 2.06054 2.05661 2.87494 2.06533 2.64744 2.63882 2.06329 2.06356 2.06274 2.63497 2.64152 2.06148 2.07327 2.06335 2.62203 2.04777 2.04887 2.63373 2.04361 2.63084 2.05173 2.63802 2.04812 2.62782 2.04591 2.62981 2.04560 2.05308 1.79149 1.80599 1.86105 2.04734 2.05182 1.75150 1.86585 1.97441 1.95403 1.91373 1.99035 1.81658 1.92473 1.94977 1.94666 1.94185 1.88480 1.82136 1.97289 1.83922 1.97660 1.94383 1.90466 2.08962 2.15141 2.04211 1.90384 1.93246 1.95976 1.88590 1.89381 1.88628 2.12484 2.08545 2.07288 1.89402 1.97951 1.87883 1.89940 1.89726 1.91325 2.08378 2.08732 2.11203 2.16928 2.00657 2.10733 2.10866 2.08054 2.09397 2.11490 2.09347 2.07482 2.07033 2.11218 2.10067 2.08247 2.10628 2.09444 2.07566 2.11043 2.09709 2.14903 2.02944 2.10471 2.08679 2.08464 2.11176 0.90755 3.07740 -0.69155 1.46358 -2.74097 -0.70896 -2.74966 1.32827 -2.75202 1.49046 -0.71478 1.19793 -0.91501 -3.03478 -3.07230 1.09795 -1.02183 -0.00306 3.13992 0.00256 -3.13940 0.28057 2.37052 -1.81646 2.25458 -1.93865 0.15755 -1.80135 0.28860 2.38481 0.80941 -2.34284 -1.09246 2.03848 3.00511 -0.14714 -0.90975 -2.98289 1.19016 1.02930 -1.04385 3.12921 -3.04707 1.16297 -0.94716 0.24293 -1.90979 2.21886 -1.83210 2.29836 0.14383 2.34530 0.19258 -1.96196 -0.03358 3.10161 2.03329 -1.11471 -2.07398 1.06120 3.13284 -0.01960 0.00125 3.13199 -3.13003 0.01010 0.00118 3.14131 -3.13783 -0.00257 0.01013 -3.13781 3.14128 0.00083 -0.00653 3.13621 -0.00169 3.13962 -3.13227 0.00904 -0.00498 3.13615 -3.14019 0.00094 -0.00217 3.14010 3.13829 -0.00262 -0.00025 -3.14146 -3.14156 0.00041 3.13823 -0.00400 -0.00290 3.13805 -3.13472 0.00752 0.00620 -3.13476 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000623 0.000126 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.393221e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.7612 1.4557 1.4241 1.4972 1.4514 1.3401 1.3331 1.5616 1.5254 1.5366 1.555 1.0904 1.0883 1.5213 1.0929 1.401 1.3964 1.0918 1.092 1.0916 1.3944 1.3978 1.0909 1.0971 1.0919 1.3875 1.0836 1.0842 1.3937 1.0814 1.3922 1.0857 1.396 1.0838 1.3906 1.0826 1.3916 1.0825 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 2 2 5 13 3 3 3 6 6 8 5 5 5 7 7 21 2 2 2 6 6 10 5 5 12 5 5 5 24 24 25 7 7 14 3 3 3 27 27 28 8 8 16 4 4 8 10 10 17 10 10 18 12 12 19 14 14 20 15 15 20 4 4 16 1 1 17 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 5 11 11 19 6 8 9 8 9 9 7 21 22 21 22 22 6 10 23 10 23 23 12 13 13 24 25 26 25 26 26 14 15 15 27 28 29 28 29 29 16 30 30 8 31 31 17 32 32 18 33 33 19 34 34 20 35 35 20 36 36 16 37 37 17 18 18 102.6452 103.4767 106.6311 117.3046 117.5601 100.3534 106.9057 113.125 111.9571 109.6486 114.039 104.0826 110.2785 111.7133 111.5339 111.2598 107.9928 104.3556 113.0377 105.3794 113.2508 111.373 109.1302 119.7268 123.2661 117.0044 109.0812 110.722 112.2847 108.0546 108.508 108.0767 121.7445 119.4869 118.7676 108.5189 113.418 107.6497 108.8266 108.7057 109.6211 119.3917 119.5944 121.011 124.2911 114.9676 120.7413 120.817 119.2061 119.9759 121.1745 119.9466 118.8788 118.6216 121.0194 120.359 119.3163 120.6811 120.0026 118.9264 120.9195 120.1541 123.1308 116.2778 120.5913 119.5639 119.4408 120.9952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 51.9981 176.3231 -39.6233 83.8555 -157.0459 -40.6186 -157.5417 76.1058 -157.6792 85.3977 -40.9548 68.632 -52.4292 -173.8838 -176.032 62.9067 -58.5478 -0.1758 179.9039 0.1458 -179.8738 16.0735 135.817 -104.0775 129.1764 -111.0801 9.0254 -103.2114 16.5322 136.6377 46.3671 -134.2452 -62.602 116.7857 172.172 -8.4402 -52.1229 -170.9053 68.193 58.9759 -59.8065 179.2918 -174.5834 66.6342 -54.2675 13.9205 -109.4202 127.1324 -104.9691 131.6902 8.2428 134.3769 11.0362 -112.4112 -1.9298 177.7047 116.4916 -63.874 -118.837 60.7975 179.4965 -1.1251 0.0711 179.4495 -179.3344 0.5815 0.0688 179.9847 -179.7825 -0.1454 0.5805 -179.7824 179.9803 0.0455 -0.3744 179.6909 -0.0975 179.8868 -179.4668 0.5174 -0.2853 179.6884 -179.9196 0.0541 -0.1243 179.9147 179.8111 -0.1499 -0.0128 -179.9925 -179.9972 0.0232 179.8069 -0.2297 -0.167 179.7964 -179.6057 0.4309 0.3556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0418441865 0 0 0 0 0 0 0 0 0 0 0 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4.718918 4.600065 3.975874 4.574130 3.557915 0.000000 9.841351 5.051100 3.996635 2.048905 2.808477 3.907410 5.200277 2.161768 2.563514 6.134260 4.294135 3.382886 1.084213 6.705519 6.807225 3.799357 7.790380 7.881551 3.242870 8.310635 4.020289 4.117292 5.885007 3.639831 2.326223 2.359895 5.332081 4.430226 3.800010 4.293246 0.000000 4.878728 2.430629 2.677668 6.795888 3.919074 3.845300 2.744861 4.569326 5.094408 2.141336 3.354774 4.204063 5.931751 1.081430 3.382083 5.359764 2.148960 3.871144 6.536256 3.384822 4.795244 4.092296 3.477785 5.002504 5.948355 5.540663 2.927003 4.109319 4.058848 3.281232 6.516828 0.000000 4.868379 4.109319 4.649810 7.087633 4.472537 3.019837 2.715876 5.092599 5.519804 2.155911 6.063842 4.929716 6.246061 3.390481 1.085728 5.969073 3.866935 2.139382 6.949721 3.377816 3.318579 2.614025 2.755185 5.484477 5.651731 6.507823 6.356338 6.517875 6.655888 4.296871 6.712012 4.283384 0.000000 6.810219 6.042931 4.861051 3.369064 4.685719 5.137915 5.843000 3.399417 5.956251 5.502589 5.527232 2.156337 3.799355 5.414015 5.817022 1.083817 5.640883 6.037233 2.157029 5.941097 5.998305 4.504531 6.889982 6.808819 6.229189 6.083333 5.875137 6.482128 5.009544 2.504344 4.881838 5.543911 6.233503 0.000000 2.863257 4.836089 4.958903 8.191169 6.005727 5.687652 4.703419 6.271304 7.365567 3.407195 5.653467 5.420395 7.614320 2.157411 3.863873 6.197549 1.082649 3.399122 7.562516 2.147429 6.660472 5.520999 5.332075 7.381939 8.111049 7.836850 5.110918 6.519839 6.137741 4.350473 8.398953 2.486472 4.949535 5.935952 0.000000 2.864136 5.856880 6.245675 8.435883 6.376770 5.159773 4.680172 6.661436 7.659746 3.413717 7.578963 6.003557 7.860641 3.872176 2.158381 6.736635 3.399826 1.082482 7.926411 2.149848 5.682285 4.531579 4.882196 7.708892 7.889178 8.542752 7.611592 8.248162 8.092046 5.163643 8.548404 4.953604 2.472850 6.592550 4.288529 0.000000 9.234722 7.306765 5.981131 2.059128 5.355065 6.113303 7.219329 3.829814 6.129805 7.316072 6.396365 3.386266 3.255799 7.463371 7.673025 2.161660 7.937756 8.141457 1.086441 8.255742 6.691216 5.615459 8.196177 7.175401 6.127088 6.005604 7.016830 7.119380 5.613013 4.300556 4.103235 7.468564 7.843785 2.496655 8.296992 8.641364 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5109403 0.1821142 0.1533793 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= 565 565 565 565 565 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 1638.3322833852 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 -0.0415607205 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1640.2610358373 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 -0.0417544743 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1640.0842196072 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 -0.0417260988 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1640.4688527388 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 -0.0417457894 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1640.8526994295 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 -0.0417675370 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1641.2614736150 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 -0.0417923328 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1641.6745067772 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 -0.0418185756 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1642.2708279284 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 -0.0418555340 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1643.1252161550 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 -0.0419057894 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1643.6601668641 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 -0.0419322662 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1643.9024090272 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 -0.0419417282 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1643.8610869995 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 -0.0419378491 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1643.8305308780 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 -0.0419356213 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= 1.08D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 9.92D-07 NBFU= 548 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= 565 565 565 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1264.58656958807 -1264.79397787067 -0.207408282602 -1265.05072031276 -0.256742442087 -1265.06276848421 -0.012048171453 -1265.07061938358 -0.007850899370 -1265.07123882108 -0.000619437498 -1265.07129475922 -0.000055938136 -1265.07129624948 -0.000001490267 -1265.07129687139 -0.000000621911 -1265.07129691471 -0.000000043321 -1265.07129691937 -0.000000004658 -1265.07129691954 -0.000000000163 -1265.07129691972 -0.000000000183 -1265.07129691956 0.000000000157 -1265.07129691970 -0.000000000136 -1265.07129692 15 1.261034549416e+03 -6.266003508822e+03 2.089631286750e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363551 LenY= 6605038081 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -1.75300027e-01 -5.23961291e-01 -2.03100484e-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 -0.014100774 -0.000622951 -0.004106117 0.008368923 -0.018458012 -0.006365055 -0.002546144 0.011877961 -0.009752747 0.007520945 0.009139254 0.004813744 0.002228441 0.005047940 0.006118650 -0.001911673 0.001451351 0.007956171 -0.006662373 -0.004439799 0.008653552 -0.000443197 -0.000764339 -0.000101847 0.005825500 -0.001411303 0.001937856 0.000199452 -0.001313165 0.000054493 0.004063554 0.001434578 -0.007255036 -0.004431416 -0.003404309 -0.001940262 0.007022792 -0.005703150 0.003514544 0.003501677 0.000447200 -0.003954131 0.001195620 -0.000061022 0.005411507 -0.004325017 0.000895087 -0.002491352 -0.000193717 0.000177639 -0.005519350 -0.003200725 -0.000487049 0.004270190 -0.006218496 0.006703294 -0.002935338 0.006008559 0.000496950 0.001945774 0.000576573 -0.000372108 -0.000107385 -0.000077153 -0.000221766 -0.001000068 0.000650764 -0.000057852 -0.000675868 -0.001234036 -0.001589437 -0.000786249 -0.000434508 0.000735365 0.001164946 0.000046751 0.000699390 -0.001036048 -0.001239826 -0.001477063 -0.000426765 0.000758618 -0.001725312 0.001688379 -0.000157641 0.001806108 0.000496322 0.000158961 -0.000912527 -0.000000373 0.000320943 -0.000207941 0.000126072 0.001989983 0.000332694 0.000728343 0.000552290 0.000052470 0.000906218 -0.001430759 0.000483811 -0.000710866 -0.000745837 -0.000037337 -0.000825484 -0.001137377 -0.000074651 0.000302345 -0.000499679 0.001559998 -0.000098766 0.018458012 0.004145349 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1265.07436581221 -1265.07436717224 -0.000001360026 -1265.07436717161 0.000000000622 -1265.07436718596 -0.000000014343 -1265.07436718657 -0.000000000616 -1265.07436718686 -0.000000000291 -1265.07436718700 -0.000000000134 -1265.07436718700 0.000000000002 -1265.07436718690 0.000000000095 -1265.07436719 9 1.260491990950e+03 -6.252672748631e+03 2.083317795237e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363551 LenY= 6605038081 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT125164.200S Thu Nov 25 17:01:44 2021 -2.32700443e-01 -5.72430253e-01 -2.62106297e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1265.0743672 2.604E-9 2.508E-6 -1.5972593,-6.5933398,8.1905991,-7.9461552,-2.4597937,-6.2610368 C01 [X(C16H17Cl1N2O1)] 0.4754073 -0.3611045 0.3067849 0.000001272 -0.000001207 0.000001120 -0.000002201 -0.000005438 0.000005682 -0.000000697 0.000006070 -0.000005752 -0.000002035 -0.000002109 -0.000001131 -0.000000107 -0.000003358 0.000003426 0.000002255 -0.000001524 -0.000002749 0.000012340 0.000003197 -0.000007569 0.000001091 -0.000000124 0.000001103 -0.000005128 0.000001527 -0.000002022 -0.000004021 -0.000000610 0.000003696 -0.000000587 -0.000001522 0.000000275 0.000000533 -0.000002305 0.000001208 0.000001710 0.000005659 0.000000010 0.000000385 -0.000000897 -0.000001818 0.000002560 -0.000000460 0.000000351 -0.000004751 -0.000000857 -0.000001449 0.000003486 -0.000000754 -0.000000506 -0.000000670 -0.000000890 0.000000041 0.000004230 0.000003096 0.000001130 -0.000007567 -0.000000798 0.000000828 -0.000000097 0.000001575 0.000001921 -0.000000573 0.000000166 0.000001592 -0.000000094 -0.000000865 -0.000000254 0.000001771 0.000000235 -0.000000944 0.000000886 0.000001227 0.000000787 0.000001511 0.000000443 -0.000000618 -0.000001145 0.000001113 -0.000001223 0.000000238 0.000000181 -0.000000047 -0.000000843 0.000001158 -0.000000141 -0.000001443 -0.000000032 -0.000000296 0.000000033 -0.000000417 0.000000163 -0.000000190 0.000000240 -0.000000193 0.000000488 -0.000000078 0.000000988 -0.000001518 -0.000000913 0.000000440 -0.000000240 -0.000000296 0.000000033 0.000000884 -0.000000849 0.000001765 -0.000001767 0.000000416 0.000000152 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization pyrisoxazole_RS CONF18 gas EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pyrisoxazole_RS CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/gas/CONF18/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 1.7612 1.4557 1.4241 1.4972 1.4514 1.3401 1.3331 1.5616 1.5254 1.5366 1.555 1.0904 1.0883 1.5213 1.0929 1.401 1.3964 1.0918 1.092 1.0916 1.3944 1.3978 1.0909 1.0971 1.0919 1.3875 1.0836 1.0842 1.3937 1.0814 1.3922 1.0857 1.396 1.0838 1.3906 1.0826 1.3916 1.0825 1.0864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 2 2 5 13 3 3 3 6 6 8 5 5 5 7 7 21 2 2 2 6 6 10 5 5 12 5 5 5 24 24 25 7 7 14 3 3 3 27 27 28 8 8 16 4 4 8 10 10 17 10 10 18 12 12 19 14 14 20 15 15 20 4 4 16 1 1 17 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 5 11 11 19 6 8 9 8 9 9 7 21 22 21 22 22 6 10 23 10 23 23 12 13 13 24 25 26 25 26 26 14 15 15 27 28 29 28 29 29 16 30 30 8 31 31 17 32 32 18 33 33 19 34 34 20 35 35 20 36 36 16 37 37 17 18 18 102.6452 103.4767 106.6311 117.3046 117.5601 100.3534 106.9057 113.125 111.9571 109.6486 114.039 104.0826 110.2785 111.7133 111.5339 111.2598 107.9928 104.3556 113.0377 105.3794 113.2508 111.373 109.1302 119.7268 123.2661 117.0044 109.0812 110.722 112.2847 108.0546 108.508 108.0767 121.7445 119.4869 118.7676 108.5189 113.418 107.6497 108.8266 108.7057 109.6211 119.3917 119.5944 121.011 124.2911 114.9676 120.7413 120.817 119.2061 119.9759 121.1745 119.9466 118.8788 118.6216 121.0194 120.359 119.3163 120.6811 120.0026 118.9264 120.9195 120.1541 123.1308 116.2778 120.5913 119.5639 119.4408 120.9952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 51.9981 176.3231 -39.6233 83.8555 -157.0459 -40.6186 -157.5417 76.1058 -157.6792 85.3977 -40.9548 68.632 -52.4292 -173.8838 -176.032 62.9067 -58.5478 -0.1758 179.9039 0.1458 -179.8738 16.0735 135.817 -104.0775 129.1764 -111.0801 9.0254 -103.2114 16.5322 136.6377 46.3671 -134.2452 -62.602 116.7857 172.172 -8.4402 -52.1229 -170.9053 68.193 58.9759 -59.8065 179.2918 -174.5834 66.6342 -54.2675 13.9205 -109.4202 127.1324 -104.9691 131.6902 8.2428 134.3769 11.0362 -112.4112 -1.9298 177.7047 116.4916 -63.874 -118.837 60.7975 179.4965 -1.1251 0.0711 179.4495 -179.3344 0.5815 0.0688 179.9847 -179.7825 -0.1454 0.5805 -179.7824 179.9803 0.0455 -0.3744 179.6909 -0.0975 179.8868 -179.4668 0.5174 -0.2853 179.6884 -179.9196 0.0541 -0.1243 179.9147 179.8111 -0.1499 -0.0128 -179.9925 -179.9972 0.0232 179.8069 -0.2297 -0.167 179.7964 -179.6057 0.4309 0.3556 -179.6078 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00217 0.00336 0.00485 0.00698 0.01466 0.01532 0.01615 0.01725 0.01738 0.01770 0.02022 0.02053 0.02237 0.02433 0.02554 0.02600 0.02751 0.02834 0.02919 0.02994 0.03011 0.03468 0.03843 0.04011 0.04090 0.04427 0.04434 0.04643 0.04814 0.05587 0.06016 0.06068 0.06152 0.06837 0.07262 0.07623 0.08722 0.11021 0.11184 0.11300 0.11561 0.11883 0.12002 0.12086 0.12603 0.12906 0.13004 0.13355 0.13613 0.14417 0.15145 0.15448 0.15878 0.17169 0.17540 0.18167 0.18629 0.19174 0.19487 0.19693 0.20571 0.20891 0.21909 0.22266 0.23617 0.24189 0.24788 0.25400 0.26384 0.26959 0.28495 0.29155 0.29776 0.30318 0.31895 0.32256 0.32771 0.33453 0.33604 0.33748 0.33765 0.34023 0.34425 0.34494 0.34537 0.34889 0.35198 0.35679 0.35935 0.35973 0.36123 0.36280 0.36666 0.36979 0.41062 0.42069 0.42510 0.43385 0.46367 0.46390 0.46548 0.49867 0.50554 0.54400 Angle between quadratic step and forces= 73.53 degrees. 1 2 0.00015268 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.32814 2.75080 2.69121 2.82923 2.74270 2.53244 2.51923 2.95097 2.88267 2.90382 2.93854 2.06053 2.05660 2.87492 2.06533 2.64744 2.63881 2.06329 2.06355 2.06274 2.63497 2.64152 2.06148 2.07328 2.06335 2.62203 2.04777 2.04887 2.63373 2.04361 2.63083 2.05173 2.63801 2.04812 2.62781 2.04591 2.62981 2.04560 2.05307 1.79150 1.80601 1.86106 2.04735 2.05181 1.75150 1.86586 1.97440 1.95402 1.91373 1.99036 1.81658 1.92472 1.94976 1.94663 1.94185 1.88483 1.82135 1.97288 1.83922 1.97660 1.94383 1.90468 2.08963 2.15140 2.04211 1.90383 1.93246 1.95974 1.88591 1.89382 1.88629 2.12484 2.08544 2.07289 1.89401 1.97952 1.87884 1.89938 1.89727 1.91325 2.08378 2.08732 2.11204 2.16929 2.00656 2.10733 2.10865 2.08054 2.09398 2.11489 2.09346 2.07483 2.07034 2.11219 2.10066 2.08246 2.10628 2.09444 2.07566 2.11044 2.09709 2.14904 2.02943 2.10472 2.08678 2.08464 2.11177 0.90754 3.07742 -0.69156 1.46356 -2.74097 -0.70893 -2.74962 1.32830 -2.75202 1.49047 -0.71480 1.19785 -0.91506 -3.03484 -3.07234 1.09793 -1.02185 -0.00307 3.13992 0.00254 -3.13939 0.28054 2.37045 -1.81649 2.25455 -1.93871 0.15752 -1.80138 0.28854 2.38478 0.80926 -2.34302 -1.09261 2.03830 3.00497 -0.14731 -0.90972 -2.98286 1.19019 1.02932 -1.04382 3.12923 -3.04705 1.16299 -0.94715 0.24296 -1.90974 2.21888 -1.83206 2.29843 0.14386 2.34532 0.19262 -1.96194 -0.03368 3.10153 2.03316 -1.11481 -2.07410 1.06112 3.13281 -0.01964 0.00124 3.13198 -3.12998 0.01015 0.00120 3.14133 -3.13780 -0.00254 0.01013 -3.13779 3.14125 0.00079 -0.00653 3.13620 -0.00170 3.13962 -3.13229 0.00903 -0.00498 3.13615 -3.14019 0.00094 -0.00217 3.14010 3.13830 -0.00262 -0.00022 -3.14146 -3.14154 0.00040 3.13822 -0.00401 -0.00291 3.13804 -3.13471 0.00752 0.00621 -3.13475 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00002 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00004 -0.00005 -0.00004 -0.00000 -0.00002 -0.00000 0.00010 0.00009 0.00010 0.00006 0.00005 0.00006 0.00001 0.00001 0.00001 -0.00000 0.00006 0.00009 0.00006 0.00004 0.00007 0.00004 0.00005 0.00008 0.00005 0.00017 0.00024 0.00017 0.00024 0.00016 0.00023 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00003 -0.00004 -0.00003 -0.00004 -0.00006 -0.00003 -0.00006 -0.00008 -0.00005 -0.00004 -0.00006 -0.00003 0.00013 0.00010 0.00015 0.00013 0.00014 0.00011 0.00007 0.00005 0.00000 -0.00001 -0.00008 -0.00009 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 0.00004 0.00004 0.00001 0.00002 0.00002 0.00001 0.00003 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00002 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00004 -0.00005 -0.00004 -0.00000 -0.00002 -0.00000 0.00010 0.00009 0.00010 0.00006 0.00005 0.00006 0.00001 0.00001 0.00001 -0.00000 0.00006 0.00009 0.00006 0.00004 0.00007 0.00004 0.00005 0.00008 0.00005 0.00017 0.00024 0.00017 0.00024 0.00016 0.00023 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00003 -0.00004 -0.00003 -0.00004 -0.00006 -0.00003 -0.00006 -0.00008 -0.00005 -0.00004 -0.00006 -0.00003 0.00013 0.00010 0.00015 0.00013 0.00014 0.00011 0.00007 0.00005 0.00000 -0.00001 -0.00008 -0.00009 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 0.00004 0.00004 0.00001 0.00002 0.00002 0.00001 0.00003 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 3.32813 2.75083 2.69118 2.82925 2.74270 2.53243 2.51923 2.95096 2.88267 2.90380 2.93854 2.06054 2.05661 2.87495 2.06533 2.64744 2.63882 2.06329 2.06356 2.06274 2.63497 2.64152 2.06148 2.07328 2.06335 2.62203 2.04777 2.04887 2.63373 2.04361 2.63083 2.05173 2.63802 2.04812 2.62782 2.04591 2.62981 2.04560 2.05308 1.79150 1.80599 1.86105 2.04734 2.05182 1.75149 1.86583 1.97441 1.95404 1.91373 1.99035 1.81658 1.92473 1.94977 1.94666 1.94185 1.88480 1.82137 1.97289 1.83922 1.97659 1.94383 1.90466 2.08961 2.15142 2.04211 1.90384 1.93246 1.95975 1.88591 1.89380 1.88629 2.12483 2.08546 2.07288 1.89402 1.97951 1.87884 1.89939 1.89727 1.91325 2.08378 2.08733 2.11202 2.16928 2.00657 2.10733 2.10866 2.08054 2.09397 2.11490 2.09347 2.07482 2.07033 2.11218 2.10067 2.08247 2.10628 2.09444 2.07566 2.11043 2.09709 2.14904 2.02944 2.10471 2.08679 2.08465 2.11175 0.90754 3.07740 -0.69154 1.46358 -2.74096 -0.70897 -2.74968 1.32826 -2.75203 1.49045 -0.71480 1.19796 -0.91497 -3.03475 -3.07227 1.09798 -1.02180 -0.00306 3.13993 0.00255 -3.13939 0.28059 2.37054 -1.81643 2.25459 -1.93865 0.15757 -1.80133 0.28862 2.38483 0.80943 -2.34278 -1.09244 2.03854 3.00513 -0.14708 -0.90977 -2.98292 1.19013 1.02927 -1.04388 3.12917 -3.04708 1.16295 -0.94718 0.24291 -1.90980 2.21885 -1.83212 2.29835 0.14382 2.34528 0.19256 -1.96197 -0.03355 3.10163 2.03331 -1.11469 -2.07396 1.06123 3.13287 -0.01958 0.00124 3.13197 -3.13006 0.01006 0.00119 3.14131 -3.13783 -0.00258 0.01012 -3.13781 3.14128 0.00083 -0.00652 3.13621 -0.00169 3.13962 -3.13226 0.00905 -0.00498 3.13615 -3.14018 0.00095 -0.00217 3.14010 3.13829 -0.00262 -0.00025 -3.14147 -3.14156 0.00040 3.13823 -0.00400 -0.00290 3.13805 -3.13472 0.00751 0.00620 -3.13476 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000753 0.000153 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.732298e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.7612 1.4557 1.4241 1.4972 1.4514 1.3401 1.3331 1.5616 1.5254 1.5366 1.555 1.0904 1.0883 1.5213 1.0929 1.401 1.3964 1.0918 1.092 1.0916 1.3944 1.3978 1.0909 1.0971 1.0919 1.3875 1.0836 1.0842 1.3937 1.0814 1.3922 1.0857 1.396 1.0838 1.3906 1.0826 1.3916 1.0825 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 2 2 5 13 3 3 3 6 6 8 5 5 5 7 7 21 2 2 2 6 6 10 5 5 12 5 5 5 24 24 25 7 7 14 3 3 3 27 27 28 8 8 16 4 4 8 10 10 17 10 10 18 12 12 19 14 14 20 15 15 20 4 4 16 1 1 17 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 5 11 11 19 6 8 9 8 9 9 7 21 22 21 22 22 6 10 23 10 23 23 12 13 13 24 25 26 25 26 26 14 15 15 27 28 29 28 29 29 16 30 30 8 31 31 17 32 32 18 33 33 19 34 34 20 35 35 20 36 36 16 37 37 17 18 18 102.6452 103.4767 106.6311 117.3046 117.5601 100.3534 106.9057 113.125 111.9571 109.6486 114.039 104.0826 110.2785 111.7133 111.5339 111.2598 107.9928 104.3556 113.0377 105.3794 113.2508 111.373 109.1302 119.7268 123.2661 117.0044 109.0812 110.722 112.2847 108.0546 108.508 108.0767 121.7445 119.4869 118.7676 108.5189 113.418 107.6497 108.8266 108.7057 109.6211 119.3917 119.5944 121.011 124.2911 114.9676 120.7413 120.817 119.2061 119.9759 121.1745 119.9466 118.8788 118.6216 121.0194 120.359 119.3163 120.6811 120.0026 118.9264 120.9195 120.1541 123.1308 116.2778 120.5913 119.5639 119.4408 120.9952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 51.9981 176.3231 -39.6233 83.8555 -157.0459 -40.6186 -157.5417 76.1058 -157.6792 85.3977 -40.9548 68.632 -52.4292 -173.8838 -176.032 62.9067 -58.5478 -0.1758 179.9039 0.1458 -179.8738 16.0735 135.817 -104.0775 129.1764 -111.0801 9.0254 -103.2114 16.5322 136.6377 46.3671 -134.2452 -62.602 116.7857 172.172 -8.4402 -52.1229 -170.9053 68.193 58.9759 -59.8065 179.2918 -174.5834 66.6342 -54.2675 13.9205 -109.4202 127.1324 -104.9691 131.6902 8.2428 134.3769 11.0362 -112.4112 -1.9298 177.7047 116.4916 -63.874 -118.837 60.7975 179.4965 -1.1251 0.0711 179.4495 -179.3344 0.5815 0.0688 179.9847 -179.7825 -0.1454 0.5805 -179.7824 179.9803 0.0455 -0.3744 179.6909 -0.0975 179.8868 -179.4668 0.5174 -0.2853 179.6884 -179.9196 0.0541 -0.1243 179.9147 179.8111 -0.1499 -0.0128 -179.9925 -179.9972 0.0232 179.8069 -0.2297 -0.167 179.7964 -179.6057 0.4309 0.3556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1643.8305308780 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 -0.0419356213 0.000000 6.775491 0.000000 6.984788 1.455662 0.000000 9.416698 6.014878 4.734726 0.000000 7.605427 2.318675 1.497165 3.821771 0.000000 6.824352 2.354640 2.349555 4.775693 1.561588 0.000000 6.071202 1.424126 2.248270 6.028896 2.457299 1.555010 0.000000 7.718270 3.626461 2.428322 2.419590 1.525443 2.558698 3.643395 0.000000 9.040756 2.998881 2.531760 4.267350 1.536633 2.532493 3.376680 2.568647 0.000000 4.550119 2.457305 3.003113 6.523475 3.476324 2.569103 1.521343 4.236655 4.700035 0.000000 8.012673 2.331263 1.451373 5.114162 2.518241 3.695878 3.533621 3.207083 2.925853 4.288236 0.000000 6.728859 4.055944 2.859836 2.791098 2.531618 3.133472 3.930714 1.400963 3.864269 3.999017 3.720560 0.000000 8.994044 4.829194 3.631036 1.340108 2.571726 3.640378 4.897135 1.396398 2.932937 5.597383 4.080989 2.385200 0.000000 4.025112 2.815356 3.152050 6.887889 4.086480 3.631635 2.547727 4.671076 5.377367 1.394364 4.141484 4.182178 6.066603 0.000000 4.020389 3.746921 4.241957 7.046453 4.387383 3.156173 2.522286 4.959979 5.601692 1.397831 5.604596 4.600828 6.235924 2.402959 0.000000 7.272360 5.432034 4.182223 2.400047 3.804638 4.414584 5.290882 2.407471 4.971650 5.225611 4.841372 1.387519 2.716202 5.307046 5.656636 0.000000 2.729862 4.208633 4.436750 7.691033 5.319649 4.799254 3.829429 5.670122 6.690998 2.424422 5.360506 4.903098 7.040486 1.393711 2.781248 5.794695 0.000000 2.729059 4.887215 5.275390 7.838340 5.558438 4.450188 3.814299 5.915771 6.875531 2.430387 6.567114 5.272082 7.191404 2.789718 1.392173 6.123949 2.421455 0.000000 8.638967 6.239637 4.926813 1.333120 4.269169 5.061417 6.167548 2.743789 5.087506 6.348077 5.406016 2.393666 2.286104 6.550821 6.781641 1.395975 7.142122 7.360605 0.000000 1.761178 5.056309 5.338662 8.122633 5.936621 5.118708 4.310069 6.212027 7.332054 2.788956 6.448310 5.392031 7.539812 2.402915 2.397701 6.175144 1.390576 1.391634 7.516607 0.000000 7.636514 2.997254 3.202108 5.182952 2.192666 1.090388 2.202662 3.223073 2.517009 3.376473 4.395224 4.019143 4.008420 4.565655 3.750798 5.209302 5.729457 5.100661 5.660976 5.937469 0.000000 6.297256 3.192487 2.983856 4.554189 2.209178 1.088308 2.197667 2.573443 3.376253 2.589014 4.388772 2.763676 3.640936 3.659154 2.790344 3.892419 4.592395 3.933787 4.629320 4.691155 1.762522 0.000000 6.506292 2.012012 3.164802 6.909142 3.261190 2.202558 1.092923 4.567810 3.819076 2.144472 4.290589 4.972071 5.723608 3.237561 2.813022 6.322593 4.431636 4.129928 7.140479 4.775357 2.358070 2.892127 0.000000 9.118689 2.650773 2.715522 5.350031 2.156459 2.741020 3.157799 3.491821 1.091845 4.621938 3.031274 4.666658 4.012969 5.325323 5.578890 5.879852 6.698400 6.904091 6.118130 7.371103 2.579145 3.765225 3.336737 0.000000 9.533263 3.862762 3.467162 4.180421 2.177411 2.772785 3.920643 2.886070 1.091984 5.234957 3.995167 4.234123 2.913831 6.088299 5.921329 5.205203 7.355789 7.218766 5.136309 7.837423 2.403450 3.457193 4.243744 1.767366 0.000000 9.711350 3.606229 2.885648 4.103483 2.196553 3.504627 4.253694 2.816465 1.091555 5.497250 2.760577 4.119667 2.867493 5.978953 6.496868 5.073498 7.276756 7.712770 5.020675 8.038709 3.596815 4.270498 4.764851 1.772080 1.767379 0.000000 7.690163 2.620675 2.074194 5.957184 3.429123 4.392487 3.892031 4.060509 3.970186 4.367566 1.090888 4.283120 5.024065 3.893379 5.741995 5.355623 4.996997 6.552829 6.074857 6.224039 5.174430 5.022974 4.623716 3.943109 5.045173 3.835810 0.000000 8.861961 2.560299 2.139133 5.618231 2.861798 4.005572 3.849895 3.797046 2.687419 4.870926 1.097130 4.575673 4.482462 4.885725 6.177892 5.709686 6.181309 7.254650 6.118699 7.240547 4.468990 4.872091 4.381606 2.523949 3.764027 2.407396 1.779379 0.000000 8.451657 3.278677 2.063889 4.392841 2.739507 4.149326 4.303179 2.906138 3.132068 4.971339 1.091876 3.397218 3.527706 4.794200 6.207864 4.290235 5.902510 7.109427 4.688494 6.962124 4.861367 4.689982 5.152115 3.549689 4.100553 2.691990 1.773760 1.788970 0.000000 5.715964 3.597373 2.608480 3.874694 2.719647 2.994327 3.393282 2.153237 4.220433 3.142000 3.631659 1.083631 3.374326 3.169178 3.785304 2.156094 3.821730 4.355218 3.387607 4.355500 4.023340 2.600296 4.467743 4.822939 4.718918 4.600065 3.975874 4.574130 3.557915 0.000000 9.841351 5.051100 3.996635 2.048905 2.808477 3.907410 5.200277 2.161768 2.563514 6.134260 4.294135 3.382886 1.084213 6.705519 6.807225 3.799357 7.790380 7.881551 3.242870 8.310635 4.020289 4.117292 5.885007 3.639831 2.326223 2.359895 5.332081 4.430226 3.800010 4.293246 0.000000 4.878728 2.430629 2.677668 6.795888 3.919074 3.845300 2.744861 4.569326 5.094408 2.141336 3.354774 4.204063 5.931751 1.081430 3.382083 5.359764 2.148960 3.871144 6.536256 3.384822 4.795244 4.092296 3.477785 5.002504 5.948355 5.540663 2.927003 4.109319 4.058848 3.281232 6.516828 0.000000 4.868379 4.109319 4.649810 7.087633 4.472537 3.019837 2.715876 5.092599 5.519804 2.155911 6.063842 4.929716 6.246061 3.390481 1.085728 5.969073 3.866935 2.139382 6.949721 3.377816 3.318579 2.614025 2.755185 5.484477 5.651731 6.507823 6.356338 6.517875 6.655888 4.296871 6.712012 4.283384 0.000000 6.810219 6.042931 4.861051 3.369064 4.685719 5.137915 5.843000 3.399417 5.956251 5.502589 5.527232 2.156337 3.799355 5.414015 5.817022 1.083817 5.640883 6.037233 2.157029 5.941097 5.998305 4.504531 6.889982 6.808819 6.229189 6.083333 5.875137 6.482128 5.009544 2.504344 4.881838 5.543911 6.233503 0.000000 2.863257 4.836089 4.958903 8.191169 6.005727 5.687652 4.703419 6.271304 7.365567 3.407195 5.653467 5.420395 7.614320 2.157411 3.863873 6.197549 1.082649 3.399122 7.562516 2.147429 6.660472 5.520999 5.332075 7.381939 8.111049 7.836850 5.110918 6.519839 6.137741 4.350473 8.398953 2.486472 4.949535 5.935952 0.000000 2.864136 5.856880 6.245675 8.435883 6.376770 5.159773 4.680172 6.661436 7.659746 3.413717 7.578963 6.003557 7.860641 3.872176 2.158381 6.736635 3.399826 1.082482 7.926411 2.149848 5.682285 4.531579 4.882196 7.708892 7.889178 8.542752 7.611592 8.248162 8.092046 5.163643 8.548404 4.953604 2.472850 6.592550 4.288529 0.000000 9.234722 7.306765 5.981131 2.059128 5.355065 6.113303 7.219329 3.829814 6.129805 7.316072 6.396365 3.386266 3.255799 7.463371 7.673025 2.161660 7.937756 8.141457 1.086441 8.255742 6.691216 5.615459 8.196177 7.175401 6.127088 6.005604 7.016830 7.119380 5.613013 4.300556 4.103235 7.468564 7.843785 2.496655 8.296992 8.641364 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5109403 0.1821142 0.1533793 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= 1.08D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 9.92D-07 NBFU= 548 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= 565 565 565 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.07436718692 -1265.07436719 1 1.260491990860e+03 -6.252672748368e+03 2.083317795065e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363551 LenY= 6605038081 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11426 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.46% of shell-pairs survive, threshold= 0.20 IRatSp=82. 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= 2.41D+02 5.93D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.59D-14 1.00D-09 XBig12= 6.29D+01 2.29D+00. 111 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 5.25D-01 9.82D-02. 111 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 2.93D-03 4.49D-03. 111 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 1.08D-05 3.60D-04. 106 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 1.86D-08 9.62D-06. 41 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 2.33D-11 3.07D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 2.80D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 705 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.519 18.785 206.121 6.639 6.203 175.080 354.537 36.437 318.431 16.858 12.662 295.445 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT98447.800S Thu Nov 25 18:46:42 2021 -2.32700065e-01 -5.72430673e-01 -2.62106672e-01 2.55519469e+02 1.87854341e+01 2.06120727e+02 6.63889391e+00 6.20344569e+00 1.75080176e+02 -3.0093 -0.9431 -0.0022 -0.0017 -0.0014 4.4403 9.6086 29.7424 44.5976 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5966 29.7393 44.5966 71.9138 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0.000001763 -0.000001771 0.000000428 0.000000151 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 25-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/gas/CONF18/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrisoxazole_RS CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1643.8305308780 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 -0.0419356213 0.000000 6.775491 0.000000 6.984788 1.455662 0.000000 9.416698 6.014878 4.734726 0.000000 7.605427 2.318675 1.497165 3.821771 0.000000 6.824352 2.354640 2.349555 4.775693 1.561588 0.000000 6.071202 1.424126 2.248270 6.028896 2.457299 1.555010 0.000000 7.718270 3.626461 2.428322 2.419590 1.525443 2.558698 3.643395 0.000000 9.040756 2.998881 2.531760 4.267350 1.536633 2.532493 3.376680 2.568647 0.000000 4.550119 2.457305 3.003113 6.523475 3.476324 2.569103 1.521343 4.236655 4.700035 0.000000 8.012673 2.331263 1.451373 5.114162 2.518241 3.695878 3.533621 3.207083 2.925853 4.288236 0.000000 6.728859 4.055944 2.859836 2.791098 2.531618 3.133472 3.930714 1.400963 3.864269 3.999017 3.720560 0.000000 8.994044 4.829194 3.631036 1.340108 2.571726 3.640378 4.897135 1.396398 2.932937 5.597383 4.080989 2.385200 0.000000 4.025112 2.815356 3.152050 6.887889 4.086480 3.631635 2.547727 4.671076 5.377367 1.394364 4.141484 4.182178 6.066603 0.000000 4.020389 3.746921 4.241957 7.046453 4.387383 3.156173 2.522286 4.959979 5.601692 1.397831 5.604596 4.600828 6.235924 2.402959 0.000000 7.272360 5.432034 4.182223 2.400047 3.804638 4.414584 5.290882 2.407471 4.971650 5.225611 4.841372 1.387519 2.716202 5.307046 5.656636 0.000000 2.729862 4.208633 4.436750 7.691033 5.319649 4.799254 3.829429 5.670122 6.690998 2.424422 5.360506 4.903098 7.040486 1.393711 2.781248 5.794695 0.000000 2.729059 4.887215 5.275390 7.838340 5.558438 4.450188 3.814299 5.915771 6.875531 2.430387 6.567114 5.272082 7.191404 2.789718 1.392173 6.123949 2.421455 0.000000 8.638967 6.239637 4.926813 1.333120 4.269169 5.061417 6.167548 2.743789 5.087506 6.348077 5.406016 2.393666 2.286104 6.550821 6.781641 1.395975 7.142122 7.360605 0.000000 1.761178 5.056309 5.338662 8.122633 5.936621 5.118708 4.310069 6.212027 7.332054 2.788956 6.448310 5.392031 7.539812 2.402915 2.397701 6.175144 1.390576 1.391634 7.516607 0.000000 7.636514 2.997254 3.202108 5.182952 2.192666 1.090388 2.202662 3.223073 2.517009 3.376473 4.395224 4.019143 4.008420 4.565655 3.750798 5.209302 5.729457 5.100661 5.660976 5.937469 0.000000 6.297256 3.192487 2.983856 4.554189 2.209178 1.088308 2.197667 2.573443 3.376253 2.589014 4.388772 2.763676 3.640936 3.659154 2.790344 3.892419 4.592395 3.933787 4.629320 4.691155 1.762522 0.000000 6.506292 2.012012 3.164802 6.909142 3.261190 2.202558 1.092923 4.567810 3.819076 2.144472 4.290589 4.972071 5.723608 3.237561 2.813022 6.322593 4.431636 4.129928 7.140479 4.775357 2.358070 2.892127 0.000000 9.118689 2.650773 2.715522 5.350031 2.156459 2.741020 3.157799 3.491821 1.091845 4.621938 3.031274 4.666658 4.012969 5.325323 5.578890 5.879852 6.698400 6.904091 6.118130 7.371103 2.579145 3.765225 3.336737 0.000000 9.533263 3.862762 3.467162 4.180421 2.177411 2.772785 3.920643 2.886070 1.091984 5.234957 3.995167 4.234123 2.913831 6.088299 5.921329 5.205203 7.355789 7.218766 5.136309 7.837423 2.403450 3.457193 4.243744 1.767366 0.000000 9.711350 3.606229 2.885648 4.103483 2.196553 3.504627 4.253694 2.816465 1.091555 5.497250 2.760577 4.119667 2.867493 5.978953 6.496868 5.073498 7.276756 7.712770 5.020675 8.038709 3.596815 4.270498 4.764851 1.772080 1.767379 0.000000 7.690163 2.620675 2.074194 5.957184 3.429123 4.392487 3.892031 4.060509 3.970186 4.367566 1.090888 4.283120 5.024065 3.893379 5.741995 5.355623 4.996997 6.552829 6.074857 6.224039 5.174430 5.022974 4.623716 3.943109 5.045173 3.835810 0.000000 8.861961 2.560299 2.139133 5.618231 2.861798 4.005572 3.849895 3.797046 2.687419 4.870926 1.097130 4.575673 4.482462 4.885725 6.177892 5.709686 6.181309 7.254650 6.118699 7.240547 4.468990 4.872091 4.381606 2.523949 3.764027 2.407396 1.779379 0.000000 8.451657 3.278677 2.063889 4.392841 2.739507 4.149326 4.303179 2.906138 3.132068 4.971339 1.091876 3.397218 3.527706 4.794200 6.207864 4.290235 5.902510 7.109427 4.688494 6.962124 4.861367 4.689982 5.152115 3.549689 4.100553 2.691990 1.773760 1.788970 0.000000 5.715964 3.597373 2.608480 3.874694 2.719647 2.994327 3.393282 2.153237 4.220433 3.142000 3.631659 1.083631 3.374326 3.169178 3.785304 2.156094 3.821730 4.355218 3.387607 4.355500 4.023340 2.600296 4.467743 4.822939 4.718918 4.600065 3.975874 4.574130 3.557915 0.000000 9.841351 5.051100 3.996635 2.048905 2.808477 3.907410 5.200277 2.161768 2.563514 6.134260 4.294135 3.382886 1.084213 6.705519 6.807225 3.799357 7.790380 7.881551 3.242870 8.310635 4.020289 4.117292 5.885007 3.639831 2.326223 2.359895 5.332081 4.430226 3.800010 4.293246 0.000000 4.878728 2.430629 2.677668 6.795888 3.919074 3.845300 2.744861 4.569326 5.094408 2.141336 3.354774 4.204063 5.931751 1.081430 3.382083 5.359764 2.148960 3.871144 6.536256 3.384822 4.795244 4.092296 3.477785 5.002504 5.948355 5.540663 2.927003 4.109319 4.058848 3.281232 6.516828 0.000000 4.868379 4.109319 4.649810 7.087633 4.472537 3.019837 2.715876 5.092599 5.519804 2.155911 6.063842 4.929716 6.246061 3.390481 1.085728 5.969073 3.866935 2.139382 6.949721 3.377816 3.318579 2.614025 2.755185 5.484477 5.651731 6.507823 6.356338 6.517875 6.655888 4.296871 6.712012 4.283384 0.000000 6.810219 6.042931 4.861051 3.369064 4.685719 5.137915 5.843000 3.399417 5.956251 5.502589 5.527232 2.156337 3.799355 5.414015 5.817022 1.083817 5.640883 6.037233 2.157029 5.941097 5.998305 4.504531 6.889982 6.808819 6.229189 6.083333 5.875137 6.482128 5.009544 2.504344 4.881838 5.543911 6.233503 0.000000 2.863257 4.836089 4.958903 8.191169 6.005727 5.687652 4.703419 6.271304 7.365567 3.407195 5.653467 5.420395 7.614320 2.157411 3.863873 6.197549 1.082649 3.399122 7.562516 2.147429 6.660472 5.520999 5.332075 7.381939 8.111049 7.836850 5.110918 6.519839 6.137741 4.350473 8.398953 2.486472 4.949535 5.935952 0.000000 2.864136 5.856880 6.245675 8.435883 6.376770 5.159773 4.680172 6.661436 7.659746 3.413717 7.578963 6.003557 7.860641 3.872176 2.158381 6.736635 3.399826 1.082482 7.926411 2.149848 5.682285 4.531579 4.882196 7.708892 7.889178 8.542752 7.611592 8.248162 8.092046 5.163643 8.548404 4.953604 2.472850 6.592550 4.288529 0.000000 9.234722 7.306765 5.981131 2.059128 5.355065 6.113303 7.219329 3.829814 6.129805 7.316072 6.396365 3.386266 3.255799 7.463371 7.673025 2.161660 7.937756 8.141457 1.086441 8.255742 6.691216 5.615459 8.196177 7.175401 6.127088 6.005604 7.016830 7.119380 5.613013 4.300556 4.103235 7.468564 7.843785 2.496655 8.296992 8.641364 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5109403 0.1821142 0.1533793 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= 1.08D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 9.92D-07 NBFU= 548 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= 565 565 565 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.07436718688 -1265.07436719 1 1.260491990747e+03 -6.252672747597e+03 2.083317794407e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363551 LenY= 6605038081 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1082S Thu Nov 25 18:47:58 2021 GINC-DUBNIO PAULAPLA 25-Nov-2021 0 Wavefunction pyrisoxazole_RS CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.0743672 RMSD=5.569e-09 Dipole=0.4754075,-0.3611041,0.3067846 Quadrupole=-1.5972637,-6.5933338,8.1905975,-7.9461566,-2.4597937,-6.2610361 PG=C01 [X(C16H17Cl1N2O1)] 0 -4.8863957119 -1.760654005 -1.0992134057 0 1.847132955 -1.6923293594 -0.3494137321 0 1.9264542904 -0.2776683702 -0.6831699758 0 2.141172202 4.1908877069 0.8671621683 0 2.2036062674 0.3767109861 0.6345845927 0 1.259230158 -0.4507975458 1.5629924351 0 0.9058578799 -1.7082378008 0.7191756272 0 1.7535895902 1.8290987648 0.511986011 0 3.659374543 0.2093760493 1.0971622579 0 -0.5381162745 -1.7238715679 0.2404504562 0 2.9386032073 -0.1505601402 -1.7155856702 0 0.5073905417 2.1246765769 -0.0557460883 0 2.5215704992 2.9087692524 0.9529454101 0 -0.8620780899 -1.6822767309 -1.1151196133 0 -1.5730709235 -1.7891150179 1.1777575709 0 0.1004949112 3.447530651 -0.1542502548 0 -2.1919179322 -1.6929913839 -1.5320636227 0 -2.9067492627 -1.8049654943 0.7787637137 0 0.9521397891 4.4462759852 0.3210964319 0 -3.2035722143 -1.7519342093 -0.5798122314 0 1.7760367867 -0.7196277687 2.484722858 0 0.365129191 0.1093072675 1.8299775836 0 1.1100345729 -2.6288935025 1.2716121845 0 3.9248984794 -0.8491811107 1.0643009289 0 3.7804826719 0.5569121961 2.1252579693 0 4.3596935894 0.7619656698 0.4681226835 0 2.5624946036 -0.6144031037 -2.6285083831 0 3.8946382106 -0.6180532634 -1.4488605003 0 3.090459109 0.9146958838 -1.9009548598 0 -0.1192639003 1.3192102631 -0.4201419583 0 3.4954392967 2.7494093085 1.4020580758 0 -0.0668707973 -1.6353142833 -1.8465098436 0 -1.3424518469 -1.8273891596 2.2380195716 0 -0.8573561511 3.7062509959 -0.5904198676 0 -2.4410606188 -1.6555672516 -2.5849908173 0 -3.704941257 -1.8569425046 1.5081169487 0 0.665601168 5.49247029 0.2600549944 Gaussian 16 25-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/gas/CONF18/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyrisoxazole_RS CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1643.8305308780 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 -0.0419356213 0.000000 6.775491 0.000000 6.984788 1.455662 0.000000 9.416698 6.014878 4.734726 0.000000 7.605427 2.318675 1.497165 3.821771 0.000000 6.824352 2.354640 2.349555 4.775693 1.561588 0.000000 6.071202 1.424126 2.248270 6.028896 2.457299 1.555010 0.000000 7.718270 3.626461 2.428322 2.419590 1.525443 2.558698 3.643395 0.000000 9.040756 2.998881 2.531760 4.267350 1.536633 2.532493 3.376680 2.568647 0.000000 4.550119 2.457305 3.003113 6.523475 3.476324 2.569103 1.521343 4.236655 4.700035 0.000000 8.012673 2.331263 1.451373 5.114162 2.518241 3.695878 3.533621 3.207083 2.925853 4.288236 0.000000 6.728859 4.055944 2.859836 2.791098 2.531618 3.133472 3.930714 1.400963 3.864269 3.999017 3.720560 0.000000 8.994044 4.829194 3.631036 1.340108 2.571726 3.640378 4.897135 1.396398 2.932937 5.597383 4.080989 2.385200 0.000000 4.025112 2.815356 3.152050 6.887889 4.086480 3.631635 2.547727 4.671076 5.377367 1.394364 4.141484 4.182178 6.066603 0.000000 4.020389 3.746921 4.241957 7.046453 4.387383 3.156173 2.522286 4.959979 5.601692 1.397831 5.604596 4.600828 6.235924 2.402959 0.000000 7.272360 5.432034 4.182223 2.400047 3.804638 4.414584 5.290882 2.407471 4.971650 5.225611 4.841372 1.387519 2.716202 5.307046 5.656636 0.000000 2.729862 4.208633 4.436750 7.691033 5.319649 4.799254 3.829429 5.670122 6.690998 2.424422 5.360506 4.903098 7.040486 1.393711 2.781248 5.794695 0.000000 2.729059 4.887215 5.275390 7.838340 5.558438 4.450188 3.814299 5.915771 6.875531 2.430387 6.567114 5.272082 7.191404 2.789718 1.392173 6.123949 2.421455 0.000000 8.638967 6.239637 4.926813 1.333120 4.269169 5.061417 6.167548 2.743789 5.087506 6.348077 5.406016 2.393666 2.286104 6.550821 6.781641 1.395975 7.142122 7.360605 0.000000 1.761178 5.056309 5.338662 8.122633 5.936621 5.118708 4.310069 6.212027 7.332054 2.788956 6.448310 5.392031 7.539812 2.402915 2.397701 6.175144 1.390576 1.391634 7.516607 0.000000 7.636514 2.997254 3.202108 5.182952 2.192666 1.090388 2.202662 3.223073 2.517009 3.376473 4.395224 4.019143 4.008420 4.565655 3.750798 5.209302 5.729457 5.100661 5.660976 5.937469 0.000000 6.297256 3.192487 2.983856 4.554189 2.209178 1.088308 2.197667 2.573443 3.376253 2.589014 4.388772 2.763676 3.640936 3.659154 2.790344 3.892419 4.592395 3.933787 4.629320 4.691155 1.762522 0.000000 6.506292 2.012012 3.164802 6.909142 3.261190 2.202558 1.092923 4.567810 3.819076 2.144472 4.290589 4.972071 5.723608 3.237561 2.813022 6.322593 4.431636 4.129928 7.140479 4.775357 2.358070 2.892127 0.000000 9.118689 2.650773 2.715522 5.350031 2.156459 2.741020 3.157799 3.491821 1.091845 4.621938 3.031274 4.666658 4.012969 5.325323 5.578890 5.879852 6.698400 6.904091 6.118130 7.371103 2.579145 3.765225 3.336737 0.000000 9.533263 3.862762 3.467162 4.180421 2.177411 2.772785 3.920643 2.886070 1.091984 5.234957 3.995167 4.234123 2.913831 6.088299 5.921329 5.205203 7.355789 7.218766 5.136309 7.837423 2.403450 3.457193 4.243744 1.767366 0.000000 9.711350 3.606229 2.885648 4.103483 2.196553 3.504627 4.253694 2.816465 1.091555 5.497250 2.760577 4.119667 2.867493 5.978953 6.496868 5.073498 7.276756 7.712770 5.020675 8.038709 3.596815 4.270498 4.764851 1.772080 1.767379 0.000000 7.690163 2.620675 2.074194 5.957184 3.429123 4.392487 3.892031 4.060509 3.970186 4.367566 1.090888 4.283120 5.024065 3.893379 5.741995 5.355623 4.996997 6.552829 6.074857 6.224039 5.174430 5.022974 4.623716 3.943109 5.045173 3.835810 0.000000 8.861961 2.560299 2.139133 5.618231 2.861798 4.005572 3.849895 3.797046 2.687419 4.870926 1.097130 4.575673 4.482462 4.885725 6.177892 5.709686 6.181309 7.254650 6.118699 7.240547 4.468990 4.872091 4.381606 2.523949 3.764027 2.407396 1.779379 0.000000 8.451657 3.278677 2.063889 4.392841 2.739507 4.149326 4.303179 2.906138 3.132068 4.971339 1.091876 3.397218 3.527706 4.794200 6.207864 4.290235 5.902510 7.109427 4.688494 6.962124 4.861367 4.689982 5.152115 3.549689 4.100553 2.691990 1.773760 1.788970 0.000000 5.715964 3.597373 2.608480 3.874694 2.719647 2.994327 3.393282 2.153237 4.220433 3.142000 3.631659 1.083631 3.374326 3.169178 3.785304 2.156094 3.821730 4.355218 3.387607 4.355500 4.023340 2.600296 4.467743 4.822939 4.718918 4.600065 3.975874 4.574130 3.557915 0.000000 9.841351 5.051100 3.996635 2.048905 2.808477 3.907410 5.200277 2.161768 2.563514 6.134260 4.294135 3.382886 1.084213 6.705519 6.807225 3.799357 7.790380 7.881551 3.242870 8.310635 4.020289 4.117292 5.885007 3.639831 2.326223 2.359895 5.332081 4.430226 3.800010 4.293246 0.000000 4.878728 2.430629 2.677668 6.795888 3.919074 3.845300 2.744861 4.569326 5.094408 2.141336 3.354774 4.204063 5.931751 1.081430 3.382083 5.359764 2.148960 3.871144 6.536256 3.384822 4.795244 4.092296 3.477785 5.002504 5.948355 5.540663 2.927003 4.109319 4.058848 3.281232 6.516828 0.000000 4.868379 4.109319 4.649810 7.087633 4.472537 3.019837 2.715876 5.092599 5.519804 2.155911 6.063842 4.929716 6.246061 3.390481 1.085728 5.969073 3.866935 2.139382 6.949721 3.377816 3.318579 2.614025 2.755185 5.484477 5.651731 6.507823 6.356338 6.517875 6.655888 4.296871 6.712012 4.283384 0.000000 6.810219 6.042931 4.861051 3.369064 4.685719 5.137915 5.843000 3.399417 5.956251 5.502589 5.527232 2.156337 3.799355 5.414015 5.817022 1.083817 5.640883 6.037233 2.157029 5.941097 5.998305 4.504531 6.889982 6.808819 6.229189 6.083333 5.875137 6.482128 5.009544 2.504344 4.881838 5.543911 6.233503 0.000000 2.863257 4.836089 4.958903 8.191169 6.005727 5.687652 4.703419 6.271304 7.365567 3.407195 5.653467 5.420395 7.614320 2.157411 3.863873 6.197549 1.082649 3.399122 7.562516 2.147429 6.660472 5.520999 5.332075 7.381939 8.111049 7.836850 5.110918 6.519839 6.137741 4.350473 8.398953 2.486472 4.949535 5.935952 0.000000 2.864136 5.856880 6.245675 8.435883 6.376770 5.159773 4.680172 6.661436 7.659746 3.413717 7.578963 6.003557 7.860641 3.872176 2.158381 6.736635 3.399826 1.082482 7.926411 2.149848 5.682285 4.531579 4.882196 7.708892 7.889178 8.542752 7.611592 8.248162 8.092046 5.163643 8.548404 4.953604 2.472850 6.592550 4.288529 0.000000 9.234722 7.306765 5.981131 2.059128 5.355065 6.113303 7.219329 3.829814 6.129805 7.316072 6.396365 3.386266 3.255799 7.463371 7.673025 2.161660 7.937756 8.141457 1.086441 8.255742 6.691216 5.615459 8.196177 7.175401 6.127088 6.005604 7.016830 7.119380 5.613013 4.300556 4.103235 7.468564 7.843785 2.496655 8.296992 8.641364 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5109403 0.1821142 0.1533793 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= 1.08D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 9.92D-07 NBFU= 548 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= 565 565 565 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.07436718688 -1265.07436719 1 1.260491990747e+03 -6.252672747597e+03 2.083317794407e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363551 LenY= 6605038081 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.2939 288.75 0.0075 0.000 76 77 0.70061 -1264.91656947 2 Singlet-A 4.5813 270.63 0.0306 0.000 76 78 0.68891 76 79 0.10192 3 Singlet-A 4.6476 266.77 0.0029 0.000 76 78 -0.10019 76 79 0.68783 4 Singlet-A 4.7355 261.82 0.0033 0.000 74 77 0.69782 5 Singlet-A 4.7762 259.59 0.0032 0.000 76 80 0.69204 6 Singlet-A 5.0730 244.40 0.0000 0.000 74 78 0.18055 74 79 0.52374 74 80 -0.43265 7 Singlet-A 5.1398 241.22 0.0027 0.000 72 78 0.24702 72 79 0.12059 72 80 0.17539 75 77 0.28567 75 78 0.40874 75 79 -0.31198 75 80 -0.18457 8 Singlet-A 5.1817 239.27 0.0111 0.000 72 78 -0.10124 75 77 0.62611 75 78 -0.18273 75 79 0.14594 9 Singlet-A 5.3087 233.55 0.0009 0.000 76 81 0.68767 10 Singlet-A 5.3827 230.34 0.0323 0.000 71 77 0.10104 71 79 0.22195 71 80 -0.18383 73 77 0.59296 75 77 -0.13723 PT39340.100S Thu Nov 25 19:29:21 2021 GINC-DUBNIO PAULAPLA 25-Nov-2021 0 Electronic spectrum pyrisoxazole_RS CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.0743672 RMSD=4.981e-09 PG=C01 [X(C16H17Cl1N2O1)] 0 -4.8863957119 -1.760654005 -1.0992134057 0 1.847132955 -1.6923293594 -0.3494137321 0 1.9264542904 -0.2776683702 -0.6831699758 0 2.141172202 4.1908877069 0.8671621683 0 2.2036062674 0.3767109861 0.6345845927 0 1.259230158 -0.4507975458 1.5629924351 0 0.9058578799 -1.7082378008 0.7191756272 0 1.7535895902 1.8290987648 0.511986011 0 3.659374543 0.2093760493 1.0971622579 0 -0.5381162745 -1.7238715679 0.2404504562 0 2.9386032073 -0.1505601402 -1.7155856702 0 0.5073905417 2.1246765769 -0.0557460883 0 2.5215704992 2.9087692524 0.9529454101 0 -0.8620780899 -1.6822767309 -1.1151196133 0 -1.5730709235 -1.7891150179 1.1777575709 0 0.1004949112 3.447530651 -0.1542502548 0 -2.1919179322 -1.6929913839 -1.5320636227 0 -2.9067492627 -1.8049654943 0.7787637137 0 0.9521397891 4.4462759852 0.3210964319 0 -3.2035722143 -1.7519342093 -0.5798122314 0 1.7760367867 -0.7196277687 2.484722858 0 0.365129191 0.1093072675 1.8299775836 0 1.1100345729 -2.6288935025 1.2716121845 0 3.9248984794 -0.8491811107 1.0643009289 0 3.7804826719 0.5569121961 2.1252579693 0 4.3596935894 0.7619656698 0.4681226835 0 2.5624946036 -0.6144031037 -2.6285083831 0 3.8946382106 -0.6180532634 -1.4488605003 0 3.090459109 0.9146958838 -1.9009548598 0 -0.1192639003 1.3192102631 -0.4201419583 0 3.4954392967 2.7494093085 1.4020580758 0 -0.0668707973 -1.6353142833 -1.8465098436 0 -1.3424518469 -1.8273891596 2.2380195716 0 -0.8573561511 3.7062509959 -0.5904198676 0 -2.4410606188 -1.6555672516 -2.5849908173 0 -3.704941257 -1.8569425046 1.5081169487 0 0.665601168 5.49247029 0.2600549944 Gaussian 16 25-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/gas/CONF18/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrisoxazole_RS CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1061 A 941 A 941 1364 1061 76 76 1643.8305308780 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 -0.0419356213 0.000000 6.775491 0.000000 6.984788 1.455662 0.000000 9.416698 6.014878 4.734726 0.000000 7.605427 2.318675 1.497165 3.821771 0.000000 6.824352 2.354640 2.349555 4.775693 1.561588 0.000000 6.071202 1.424126 2.248270 6.028896 2.457299 1.555010 0.000000 7.718270 3.626461 2.428322 2.419590 1.525443 2.558698 3.643395 0.000000 9.040756 2.998881 2.531760 4.267350 1.536633 2.532493 3.376680 2.568647 0.000000 4.550119 2.457305 3.003113 6.523475 3.476324 2.569103 1.521343 4.236655 4.700035 0.000000 8.012673 2.331263 1.451373 5.114162 2.518241 3.695878 3.533621 3.207083 2.925853 4.288236 0.000000 6.728859 4.055944 2.859836 2.791098 2.531618 3.133472 3.930714 1.400963 3.864269 3.999017 3.720560 0.000000 8.994044 4.829194 3.631036 1.340108 2.571726 3.640378 4.897135 1.396398 2.932937 5.597383 4.080989 2.385200 0.000000 4.025112 2.815356 3.152050 6.887889 4.086480 3.631635 2.547727 4.671076 5.377367 1.394364 4.141484 4.182178 6.066603 0.000000 4.020389 3.746921 4.241957 7.046453 4.387383 3.156173 2.522286 4.959979 5.601692 1.397831 5.604596 4.600828 6.235924 2.402959 0.000000 7.272360 5.432034 4.182223 2.400047 3.804638 4.414584 5.290882 2.407471 4.971650 5.225611 4.841372 1.387519 2.716202 5.307046 5.656636 0.000000 2.729862 4.208633 4.436750 7.691033 5.319649 4.799254 3.829429 5.670122 6.690998 2.424422 5.360506 4.903098 7.040486 1.393711 2.781248 5.794695 0.000000 2.729059 4.887215 5.275390 7.838340 5.558438 4.450188 3.814299 5.915771 6.875531 2.430387 6.567114 5.272082 7.191404 2.789718 1.392173 6.123949 2.421455 0.000000 8.638967 6.239637 4.926813 1.333120 4.269169 5.061417 6.167548 2.743789 5.087506 6.348077 5.406016 2.393666 2.286104 6.550821 6.781641 1.395975 7.142122 7.360605 0.000000 1.761178 5.056309 5.338662 8.122633 5.936621 5.118708 4.310069 6.212027 7.332054 2.788956 6.448310 5.392031 7.539812 2.402915 2.397701 6.175144 1.390576 1.391634 7.516607 0.000000 7.636514 2.997254 3.202108 5.182952 2.192666 1.090388 2.202662 3.223073 2.517009 3.376473 4.395224 4.019143 4.008420 4.565655 3.750798 5.209302 5.729457 5.100661 5.660976 5.937469 0.000000 6.297256 3.192487 2.983856 4.554189 2.209178 1.088308 2.197667 2.573443 3.376253 2.589014 4.388772 2.763676 3.640936 3.659154 2.790344 3.892419 4.592395 3.933787 4.629320 4.691155 1.762522 0.000000 6.506292 2.012012 3.164802 6.909142 3.261190 2.202558 1.092923 4.567810 3.819076 2.144472 4.290589 4.972071 5.723608 3.237561 2.813022 6.322593 4.431636 4.129928 7.140479 4.775357 2.358070 2.892127 0.000000 9.118689 2.650773 2.715522 5.350031 2.156459 2.741020 3.157799 3.491821 1.091845 4.621938 3.031274 4.666658 4.012969 5.325323 5.578890 5.879852 6.698400 6.904091 6.118130 7.371103 2.579145 3.765225 3.336737 0.000000 9.533263 3.862762 3.467162 4.180421 2.177411 2.772785 3.920643 2.886070 1.091984 5.234957 3.995167 4.234123 2.913831 6.088299 5.921329 5.205203 7.355789 7.218766 5.136309 7.837423 2.403450 3.457193 4.243744 1.767366 0.000000 9.711350 3.606229 2.885648 4.103483 2.196553 3.504627 4.253694 2.816465 1.091555 5.497250 2.760577 4.119667 2.867493 5.978953 6.496868 5.073498 7.276756 7.712770 5.020675 8.038709 3.596815 4.270498 4.764851 1.772080 1.767379 0.000000 7.690163 2.620675 2.074194 5.957184 3.429123 4.392487 3.892031 4.060509 3.970186 4.367566 1.090888 4.283120 5.024065 3.893379 5.741995 5.355623 4.996997 6.552829 6.074857 6.224039 5.174430 5.022974 4.623716 3.943109 5.045173 3.835810 0.000000 8.861961 2.560299 2.139133 5.618231 2.861798 4.005572 3.849895 3.797046 2.687419 4.870926 1.097130 4.575673 4.482462 4.885725 6.177892 5.709686 6.181309 7.254650 6.118699 7.240547 4.468990 4.872091 4.381606 2.523949 3.764027 2.407396 1.779379 0.000000 8.451657 3.278677 2.063889 4.392841 2.739507 4.149326 4.303179 2.906138 3.132068 4.971339 1.091876 3.397218 3.527706 4.794200 6.207864 4.290235 5.902510 7.109427 4.688494 6.962124 4.861367 4.689982 5.152115 3.549689 4.100553 2.691990 1.773760 1.788970 0.000000 5.715964 3.597373 2.608480 3.874694 2.719647 2.994327 3.393282 2.153237 4.220433 3.142000 3.631659 1.083631 3.374326 3.169178 3.785304 2.156094 3.821730 4.355218 3.387607 4.355500 4.023340 2.600296 4.467743 4.822939 4.718918 4.600065 3.975874 4.574130 3.557915 0.000000 9.841351 5.051100 3.996635 2.048905 2.808477 3.907410 5.200277 2.161768 2.563514 6.134260 4.294135 3.382886 1.084213 6.705519 6.807225 3.799357 7.790380 7.881551 3.242870 8.310635 4.020289 4.117292 5.885007 3.639831 2.326223 2.359895 5.332081 4.430226 3.800010 4.293246 0.000000 4.878728 2.430629 2.677668 6.795888 3.919074 3.845300 2.744861 4.569326 5.094408 2.141336 3.354774 4.204063 5.931751 1.081430 3.382083 5.359764 2.148960 3.871144 6.536256 3.384822 4.795244 4.092296 3.477785 5.002504 5.948355 5.540663 2.927003 4.109319 4.058848 3.281232 6.516828 0.000000 4.868379 4.109319 4.649810 7.087633 4.472537 3.019837 2.715876 5.092599 5.519804 2.155911 6.063842 4.929716 6.246061 3.390481 1.085728 5.969073 3.866935 2.139382 6.949721 3.377816 3.318579 2.614025 2.755185 5.484477 5.651731 6.507823 6.356338 6.517875 6.655888 4.296871 6.712012 4.283384 0.000000 6.810219 6.042931 4.861051 3.369064 4.685719 5.137915 5.843000 3.399417 5.956251 5.502589 5.527232 2.156337 3.799355 5.414015 5.817022 1.083817 5.640883 6.037233 2.157029 5.941097 5.998305 4.504531 6.889982 6.808819 6.229189 6.083333 5.875137 6.482128 5.009544 2.504344 4.881838 5.543911 6.233503 0.000000 2.863257 4.836089 4.958903 8.191169 6.005727 5.687652 4.703419 6.271304 7.365567 3.407195 5.653467 5.420395 7.614320 2.157411 3.863873 6.197549 1.082649 3.399122 7.562516 2.147429 6.660472 5.520999 5.332075 7.381939 8.111049 7.836850 5.110918 6.519839 6.137741 4.350473 8.398953 2.486472 4.949535 5.935952 0.000000 2.864136 5.856880 6.245675 8.435883 6.376770 5.159773 4.680172 6.661436 7.659746 3.413717 7.578963 6.003557 7.860641 3.872176 2.158381 6.736635 3.399826 1.082482 7.926411 2.149848 5.682285 4.531579 4.882196 7.708892 7.889178 8.542752 7.611592 8.248162 8.092046 5.163643 8.548404 4.953604 2.472850 6.592550 4.288529 0.000000 9.234722 7.306765 5.981131 2.059128 5.355065 6.113303 7.219329 3.829814 6.129805 7.316072 6.396365 3.386266 3.255799 7.463371 7.673025 2.161660 7.937756 8.141457 1.086441 8.255742 6.691216 5.615459 8.196177 7.175401 6.127088 6.005604 7.016830 7.119380 5.613013 4.300556 4.103235 7.468564 7.843785 2.496655 8.296992 8.641364 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5109403 0.1821142 0.1533793 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= 1.16D-06 NBF= 941 NBsUse= 937 1.00D-06 EigRej= 9.35D-07 NBFU= 937 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1047 1047 1047 1047 1047 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.07891003591 -1265.13378545891 -0.054875422993 -1265.13369985936 0.000085599544 -1265.13406809868 -0.000368239319 -1265.13410458726 -0.000036488584 -1265.13411012411 -0.000005536844 -1265.13411063807 -0.000000513964 -1265.13411066854 -0.000000030469 -1265.13411067041 -0.000000001871 -1265.13411067054 -0.000000000132 -1265.13411067070 -0.000000000159 -1265.13411067078 -0.000000000077 -1265.13411067 12 1.260229442457e+03 -6.252753647370e+03 2.083601498986e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603750639 LenY= 6602623857 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT44414.500S Thu Nov 25 20:17:00 2021 GINC-DUBNIO PAULAPLA 25-Nov-2021 0 Single Point pyrisoxazole_RS CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.1341107 RMSD=5.035e-09 Dipole=0.4875964,-0.3695932,0.2962264 Quadrupole=-1.6860805,-6.2499816,7.9360621,-7.7942331,-2.4153752,-6.0450206 PG=C01 [X(C16H17Cl1N2O1)] 0 -4.8863957119 -1.760654005 -1.0992134057 0 1.847132955 -1.6923293594 -0.3494137321 0 1.9264542904 -0.2776683702 -0.6831699758 0 2.141172202 4.1908877069 0.8671621683 0 2.2036062674 0.3767109861 0.6345845927 0 1.259230158 -0.4507975458 1.5629924351 0 0.9058578799 -1.7082378008 0.7191756272 0 1.7535895902 1.8290987648 0.511986011 0 3.659374543 0.2093760493 1.0971622579 0 -0.5381162745 -1.7238715679 0.2404504562 0 2.9386032073 -0.1505601402 -1.7155856702 0 0.5073905417 2.1246765769 -0.0557460883 0 2.5215704992 2.9087692524 0.9529454101 0 -0.8620780899 -1.6822767309 -1.1151196133 0 -1.5730709235 -1.7891150179 1.1777575709 0 0.1004949112 3.447530651 -0.1542502548 0 -2.1919179322 -1.6929913839 -1.5320636227 0 -2.9067492627 -1.8049654943 0.7787637137 0 0.9521397891 4.4462759852 0.3210964319 0 -3.2035722143 -1.7519342093 -0.5798122314 0 1.7760367867 -0.7196277687 2.484722858 0 0.365129191 0.1093072675 1.8299775836 0 1.1100345729 -2.6288935025 1.2716121845 0 3.9248984794 -0.8491811107 1.0643009289 0 3.7804826719 0.5569121961 2.1252579693 0 4.3596935894 0.7619656698 0.4681226835 0 2.5624946036 -0.6144031037 -2.6285083831 0 3.8946382106 -0.6180532634 -1.4488605003 0 3.090459109 0.9146958838 -1.9009548598 0 -0.1192639003 1.3192102631 -0.4201419583 0 3.4954392967 2.7494093085 1.4020580758 0 -0.0668707973 -1.6353142833 -1.8465098436 0 -1.3424518469 -1.8273891596 2.2380195716 0 -0.8573561511 3.7062509959 -0.5904198676 0 -2.4410606188 -1.6555672516 -2.5849908173 0 -3.704941257 -1.8569425046 1.5081169487 0 0.665601168 5.49247029 0.2600549944