Gaussian 16 GINC-DUBNIO PAULAPLA Optimization pyrisoxazole_RS CONF21 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-2898098/Gau-83273.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2898098/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/gas/CONF21/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 CONF21 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 1.7287 1.419 1.4029 1.4735 1.4392 1.3277 1.3211 1.5491 1.5155 1.5297 1.5452 1.0905 1.0889 1.5127 1.0937 1.3942 1.3892 1.0904 1.0903 1.0902 1.3885 1.3914 1.0956 1.0896 1.0894 1.3813 1.0828 1.0839 1.3871 1.0805 1.3845 1.0844 1.3887 1.0815 1.3844 1.0814 1.3858 1.0812 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 18 103.1553 104.1075 107.9839 117.0615 117.9231 100.1915 107.1465 113.6384 111.9042 109.7994 113.422 103.4378 110.636 111.9682 111.8681 111.7537 107.2459 104.3854 113.1674 106.1582 112.9661 111.2457 108.6971 119.8786 123.2726 116.8453 112.6891 110.14 110.973 107.9481 107.6216 107.2598 122.3288 119.2219 118.4347 114.4213 107.9011 109.3614 108.7978 108.4367 107.7258 119.3826 119.9236 120.6929 124.2872 115.0176 120.6952 120.8335 120.1065 119.06 121.4258 119.9591 118.615 118.5466 121.0144 120.4389 119.6848 120.2134 120.1016 119.1144 120.5367 120.3489 123.0149 116.4509 120.5342 119.8059 119.6921 120.5017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51.9307 177.0143 -38.8398 84.3837 -156.472 -40.9774 -157.858 76.0467 -160.0479 83.0715 -43.0237 -53.9302 -175.1662 67.9208 63.0449 -58.1911 -175.1041 -0.1184 179.9035 0.136 -179.9616 16.5546 136.501 -103.9272 129.8289 -110.2247 9.3471 -103.2939 16.6525 136.2243 44.1036 -136.598 -64.7791 114.5193 170.3278 -10.3739 68.9349 -51.668 -170.2902 -179.7895 59.6075 -59.0147 -53.7705 -174.3735 67.0044 12.8608 -110.4932 126.938 -106.2395 130.4065 7.8377 133.4883 10.1343 -112.4345 0.4666 179.0559 118.8158 -62.5949 -117.2039 61.3854 179.2609 -1.0864 -0.0816 179.5711 -179.2254 0.7515 0.0927 -179.9304 179.4328 -0.6377 0.8328 -179.2376 -179.147 0.7723 -0.5025 179.4168 0.1003 179.9847 -179.5496 0.3348 -0.5471 179.6425 179.5226 -0.2877 -0.1136 179.8623 179.966 -0.058 -0.1305 179.9709 179.9844 0.0858 -179.9196 -0.0893 -0.109 179.7212 -179.7553 0.4142 0.2687 -179.5618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1653.8897286902 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= 1.03D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 9.25D-07 NBFU= 548 Berny optimization. local minimum Step number 15 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00357 0.00508 0.00603 0.01177 0.01516 0.01550 0.01625 0.02207 0.02220 0.02247 0.02254 0.02258 0.02272 0.02278 0.02285 0.02288 0.02290 0.02304 0.02319 0.02384 0.02422 0.02593 0.03122 0.03977 0.04339 0.04949 0.05103 0.05519 0.05752 0.06179 0.06818 0.06962 0.07435 0.07981 0.08177 0.08581 0.09096 0.11800 0.15136 0.15619 0.15853 0.15967 0.15984 0.15998 0.16000 0.16000 0.16000 0.16003 0.16007 0.16044 0.16195 0.16306 0.16370 0.17028 0.18789 0.20379 0.21548 0.22015 0.22084 0.23286 0.23367 0.23977 0.25018 0.25093 0.25826 0.26616 0.27261 0.29012 0.29561 0.32599 0.33082 0.34106 0.34393 0.34545 0.34759 0.34785 0.34809 0.34885 0.34912 0.34978 0.35436 0.35482 0.35568 0.35600 0.35797 0.35815 0.35840 0.36018 0.36376 0.36750 0.40384 0.40713 0.43275 0.43644 0.43755 0.45475 0.47538 0.47762 0.48007 0.48149 0.48359 0.51282 0.57812 0.60035 -5.57397119e-10 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 3.32812 2.75084 2.69118 2.82924 2.74272 2.53243 2.51923 2.95085 2.88266 2.90382 2.93866 2.06054 2.05661 2.87491 2.06533 2.64744 2.63882 2.06274 2.06328 2.06355 2.63496 2.64152 2.07327 2.06335 2.06148 2.62204 2.04777 2.04886 2.63374 2.04361 2.63082 2.05174 2.63802 2.04812 2.62782 2.04591 2.62982 2.04560 2.05308 1.79167 1.80589 1.86100 2.04730 2.05182 1.75137 1.86591 1.97440 1.95406 1.91376 1.99035 1.81658 1.92484 1.94971 1.94683 1.94164 1.88481 1.82152 1.97290 1.83922 1.97645 1.94382 1.90466 2.08962 2.15141 2.04210 1.95974 1.90385 1.93246 1.89379 1.88629 1.88593 2.12486 2.08541 2.07290 1.97949 1.87884 1.89402 1.91326 1.89939 1.89728 2.08379 2.08731 2.11203 2.16929 2.00657 2.10733 2.10864 2.08055 2.09398 2.11488 2.09345 2.07485 2.07033 2.11219 2.10067 2.08248 2.10628 2.09443 2.07567 2.11043 2.09708 2.14904 2.02944 2.10471 2.08679 2.08464 2.11175 0.90741 3.07715 -0.69049 1.46457 -2.73997 -0.70979 -2.75049 1.32740 -2.75269 1.48979 -0.71550 -0.91485 -3.03463 1.19806 1.09792 -1.02186 -3.07236 -0.00307 3.13993 0.00258 -3.13939 0.28199 2.37219 -1.81475 2.25602 -1.93697 0.15927 -1.79987 0.29033 2.38658 0.80925 -2.34292 -1.09252 2.03850 3.00498 -0.14718 1.19020 -0.90968 -2.98286 3.12910 1.02922 -1.04396 -0.94719 -3.04708 1.16293 0.24138 -1.91138 2.21739 -1.83387 2.29656 0.14215 2.34355 0.19079 -1.96362 -0.03517 3.10024 2.03180 -1.11598 -2.07559 1.05982 3.13294 -0.01955 0.00127 3.13197 -3.13011 0.00999 0.00118 3.14128 -3.13767 -0.00234 0.01007 -3.13779 3.14110 0.00064 -0.00649 3.13623 -0.00171 3.13961 -3.13225 0.00907 -0.00495 3.13621 -3.14022 0.00094 -0.00216 3.14008 3.13831 -0.00264 -0.00025 -3.14146 -3.14157 0.00041 3.13826 -0.00398 -0.00290 3.13804 -3.13477 0.00747 0.00619 -3.13475 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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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0.00011 0.00059 0.00108 0.00012 0.00037 0.00058 0.00010 0.00016 0.00040 0.00032 0.00008 0.00014 0.00072 0.00019 0.00109 0.00029 0.00142 0.00028 0.00018 0.00092 0.00073 0.00171 0.00041 0.00048 -0.00049 0.00235 -0.00168 -0.00056 0.00109 -0.00071 -0.00164 0.00125 -0.00057 0.00095 -0.00013 0.00014 -0.00038 -0.00102 0.00074 0.00013 0.00038 0.00017 -0.00011 -0.00001 0.00010 -0.00064 -0.00035 0.00143 -0.00026 0.00012 -0.00032 -0.00121 0.00163 -0.00042 0.00042 -0.00001 0.00085 -0.00073 -0.00044 -0.00009 0.00012 -0.00042 0.00030 -0.00038 0.00066 -0.00029 0.00026 0.00019 -0.00045 -0.00001 0.00022 -0.00021 -0.00016 -0.00026 0.00042 0.00099 -0.00074 -0.00025 0.00121 -0.00079 -0.00042 -0.00017 0.00034 -0.00018 0.00104 0.00098 -0.00202 0.00147 0.00317 0.00072 0.00003 0.00014 -0.00226 -0.00227 -0.00197 -0.00512 -0.00513 -0.00483 -0.00252 -0.00186 -0.00220 -0.00014 0.00051 0.00018 -0.00031 -0.00033 0.00019 0.00040 0.00193 0.00275 0.00338 0.00416 0.00497 0.00561 0.00365 0.00446 0.00510 -0.00768 -0.00965 -0.00809 -0.01007 -0.00854 -0.01051 0.00118 0.00216 0.00191 0.00032 0.00129 0.00104 -0.00009 0.00088 0.00063 -0.00238 -0.00093 -0.00155 -0.00337 -0.00192 -0.00254 -0.00411 -0.00266 -0.00328 0.00646 0.00545 0.00533 0.00432 0.00605 0.00504 -0.00156 -0.00121 0.00030 0.00064 0.00200 0.00201 0.00007 0.00009 -0.00156 -0.00178 -0.00057 -0.00078 0.00172 0.00186 0.00073 0.00088 -0.00041 -0.00015 -0.00076 -0.00050 -0.00009 -0.00021 0.00013 0.00001 -0.00024 -0.00010 -0.00038 -0.00024 0.00017 -0.00005 -0.00009 -0.00031 0.00019 0.00060 0.00031 0.00072 -0.00003 -0.00044 -0.00017 -0.00058 3.32579 2.74528 2.69028 2.82690 2.74062 2.53240 2.51964 2.95232 2.88303 2.90473 2.93998 2.06060 2.05673 2.87560 2.06537 2.64768 2.63981 2.06311 2.06359 2.06377 2.63507 2.64211 2.07436 2.06346 2.06185 2.62262 2.04787 2.04902 2.63414 2.04393 2.63091 2.05187 2.63874 2.04830 2.62891 2.04621 2.63124 2.04588 2.05325 1.79259 1.80662 1.86270 2.04771 2.05230 1.75088 1.86826 1.97272 1.95350 1.91485 1.98964 1.81493 1.92608 1.94913 1.94778 1.94151 1.88494 1.82114 1.97188 1.83996 1.97658 1.94420 1.90483 2.08952 2.15140 2.04220 1.95911 1.90350 1.93389 1.89353 1.88641 1.88561 2.12365 2.08703 2.07248 1.97991 1.87883 1.89486 1.91254 1.89895 1.89719 2.08391 2.08689 2.11233 2.16891 2.00723 2.10704 2.10890 2.08074 2.09353 2.11488 2.09368 2.07463 2.07017 2.11193 2.10109 2.08347 2.10553 2.09418 2.07688 2.10964 2.09666 2.14887 2.02978 2.10453 2.08784 2.08563 2.10972 0.90888 3.08031 -0.68977 1.46459 -2.73983 -0.71205 -2.75277 1.32543 -2.75780 1.48466 -0.72033 -0.91736 -3.03649 1.19586 1.09778 -1.02134 -3.07218 -0.00339 3.13960 0.00276 -3.13899 0.28392 2.37493 -1.81137 2.26017 -1.93200 0.16488 -1.79622 0.29479 2.39167 0.80157 -2.35257 -1.10061 2.02843 2.99644 -0.15769 1.19138 -0.90753 -2.98095 3.12942 1.03051 -1.04292 -0.94729 -3.04620 1.16356 0.23900 -1.91231 2.21584 -1.83724 2.29464 0.13960 2.33944 0.18813 -1.96690 -0.02871 3.10569 2.03713 -1.11165 -2.06954 1.06486 3.13138 -0.02076 0.00156 3.13261 -3.12811 0.01201 0.00125 3.14137 -3.13923 -0.00412 0.00950 -3.13858 -3.14037 0.00250 -0.00576 3.13711 -0.00212 3.13946 -3.13300 0.00857 -0.00504 3.13600 -3.14009 0.00095 -0.00240 3.13998 3.13793 -0.00288 -0.00008 -3.14151 3.14153 0.00010 3.13846 -0.00338 -0.00259 3.13876 -3.13480 0.00704 0.00601 -3.13534 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.034434 0.007584 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.122604e-05 Optimization completed on the basis of negligible forces. -- 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 1.5615 1.5254 1.5366 1.5551 1.0904 1.0883 1.5213 1.0929 1.401 1.3964 1.0916 1.0918 1.092 1.3944 1.3978 1.0971 1.0919 1.0909 1.3875 1.0836 1.0842 1.3937 1.0814 1.3922 1.0857 1.396 1.0838 1.3906 1.0827 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 18 102.6549 103.47 106.6272 117.3019 117.5607 100.3461 106.9086 113.1246 111.9596 109.6506 114.0385 104.0821 110.285 111.71 111.545 111.2478 107.9914 104.3652 113.0391 105.3796 113.2424 111.3724 109.1289 119.7266 123.2668 117.0039 112.2849 109.0825 110.7218 108.5061 108.0763 108.0556 121.7456 119.4849 118.7685 113.4165 107.6496 108.5192 109.6218 108.8268 108.7062 119.3925 119.5941 121.0104 124.2909 114.9679 120.7411 120.8161 119.2066 119.9763 121.174 119.9461 118.8799 118.6209 121.0196 120.3595 119.3171 120.6808 120.002 118.927 120.919 120.154 123.1308 116.2782 120.591 119.5645 119.4413 120.9942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 51.9909 176.3075 -39.5623 83.9135 -156.9886 -40.6678 -157.5917 76.0547 -157.7174 85.3587 -40.9949 -52.417 -173.8714 68.6437 62.9063 -58.5482 -176.0331 -0.1762 179.9046 0.1476 -179.8736 16.1568 135.9164 -103.9778 129.2602 -110.9803 9.1256 -103.1247 16.6349 136.7407 46.3665 -134.2393 -62.5968 116.7974 172.1727 -8.433 68.1934 -52.121 -170.9055 179.2844 58.97 -59.8144 -54.2703 -174.5847 66.6309 13.8298 -109.5142 127.0469 -105.0727 131.5832 8.1444 134.2757 10.9317 -112.5072 -2.0151 177.6305 116.4137 -63.9408 -118.9226 60.723 179.5043 -1.1199 0.0727 179.4486 -179.3421 0.5727 0.0675 179.9822 -179.775 -0.1343 0.577 -179.7824 -180.0282 0.0368 -0.372 179.693 -0.0978 179.8865 -179.4646 0.5197 -0.2837 179.6915 -179.9216 0.0536 -0.1236 179.9131 179.8121 -0.1512 -0.0144 -179.9923 180.0012 0.0233 179.8092 -0.2282 -0.1661 179.7965 -179.6091 0.4282 0.3545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0420156654 0 0 0 0 0 0 0 0 0 0 0 0 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1.767376 1.767377 0.000000 8.862860 2.560124 2.139124 5.617253 2.861738 4.005784 3.849725 3.796511 2.687521 4.871232 1.097129 4.575093 4.481687 4.886127 6.178352 5.708861 6.181952 7.255305 6.117698 7.241301 4.470363 4.871657 4.380985 2.407055 2.524594 3.764124 0.000000 8.453998 3.278646 2.063898 4.391960 2.739473 4.149144 4.303297 2.905545 3.132604 4.972437 1.091875 3.396231 3.527131 4.795174 6.209542 4.289011 5.904044 7.111496 4.687326 6.964157 4.861836 4.688944 5.151865 2.692676 3.550497 4.100951 1.788977 0.000000 7.691585 2.620735 2.074207 5.956713 3.429115 4.392408 3.892210 4.060286 3.970332 4.368303 1.090888 4.282775 5.023757 3.894190 5.742958 5.355107 4.998107 6.554024 6.074293 6.225314 5.175318 5.021754 4.623861 3.835882 3.943441 5.045294 1.779380 1.773766 0.000000 5.720784 3.598196 2.608551 3.874685 2.719637 2.994210 3.394997 2.153235 4.220430 3.145659 3.631245 1.083632 3.374325 3.171725 3.790512 2.156090 3.825113 4.360861 3.387605 4.360375 4.022738 2.598969 4.469501 4.600089 4.822959 4.718883 4.573776 3.557011 3.975610 0.000000 9.844762 5.050794 3.996652 2.048906 2.808489 3.907487 5.200265 2.161769 2.563510 6.135688 4.293843 3.382882 1.084212 6.706584 6.809819 3.799366 7.792267 7.884739 3.242872 8.313500 4.019660 4.118269 5.883994 2.359885 3.639819 2.326206 4.429552 3.799821 5.331888 4.293244 0.000000 4.878736 2.430760 2.677544 6.796252 3.918785 3.844401 2.744888 4.569484 5.093991 2.141340 3.355004 4.204534 5.931939 1.081430 3.382094 5.360402 2.148967 3.871151 6.536811 3.384840 4.794927 4.089856 3.478583 5.540474 5.001876 5.947871 4.109540 4.059054 2.927473 3.281761 6.516867 0.000000 4.868394 4.109226 4.651041 7.092471 4.474162 3.020781 2.715822 5.096309 5.519962 2.155908 6.064849 4.934930 6.249857 3.390487 1.085732 5.975227 3.866941 2.139396 6.955581 3.377839 3.317735 2.616628 2.754140 6.508385 5.483178 5.651953 6.518229 6.657524 6.357198 4.302081 6.714810 4.283389 0.000000 6.818440 6.043608 4.861070 3.369068 4.685718 5.137932 5.844733 3.399426 5.956247 5.506596 5.526510 2.156340 3.799365 5.417066 5.823520 1.083816 5.645635 6.045201 2.157039 5.948273 5.997372 4.504040 6.891748 6.083327 6.808829 6.229177 6.481314 5.008234 5.874579 2.504340 4.881846 5.544699 6.240269 0.000000 2.863258 4.836187 4.959522 8.193859 6.006255 5.686898 4.703428 6.273050 7.365764 3.407191 5.654451 5.422923 7.616351 2.157414 3.863878 6.200859 1.082651 3.399123 7.565760 2.147430 6.659629 5.518751 5.332608 7.837609 7.381444 8.111137 6.520524 6.139146 5.112013 4.352864 8.400585 2.486478 4.949543 5.939782 0.000000 2.864145 5.856842 6.247132 8.442248 6.378580 5.160167 4.680137 6.665797 7.660319 3.413710 7.580394 6.009779 7.865468 3.872185 2.158376 6.744609 3.399830 1.082484 7.934167 2.149855 5.681079 4.532555 4.881626 8.543987 7.707898 7.889786 8.248866 8.094345 7.612857 5.169650 8.552160 4.953614 2.472860 6.601716 4.288535 0.000000 9.242505 7.307076 5.981120 2.059129 5.355071 6.113417 7.220590 3.829823 6.129795 7.319548 6.395566 3.386265 3.255803 7.466028 7.678883 2.161662 7.942030 8.148707 1.086441 8.262234 6.690181 5.615865 8.197046 6.005560 7.175393 6.127094 7.118291 5.611777 7.016199 4.300554 4.103238 7.469201 7.850073 2.496664 8.300598 8.649963 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5112448 0.1819381 0.1532833 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 1641.5685846376 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 -0.0417218099 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1643.4270776438 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 -0.0419215168 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1643.0083182069 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 -0.0418826574 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1643.3542500937 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 -0.0419054581 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1642.8183646064 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 -0.0418520360 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1643.2369223679 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 -0.0419000832 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1643.4194622833 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 -0.0419064075 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1643.5010160119 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 -0.0419138967 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1643.3439666098 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 -0.0419057289 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1643.5953950563 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 -0.0419216837 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1643.4162885006 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 -0.0419123290 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1643.6490389821 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 -0.0419257519 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1643.4051470189 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 -0.0419105837 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1643.6828579912 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 -0.0419277112 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= 9.91D-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 -1264.58659626407 -1264.79398001204 -0.207383747970 -1265.05063515333 -0.256655141292 -1265.06257665241 -0.011941499080 -1265.07065501181 -0.008078359404 -1265.07127718817 -0.000622176357 -1265.07133378068 -0.000056592509 -1265.07133534419 -0.000001563513 -1265.07133597300 -0.000000628808 -1265.07133601654 -0.000000043541 -1265.07133602109 -0.000000004545 -1265.07133602137 -0.000000000286 -1265.07133602130 0.000000000073 -1265.07133602139 -0.000000000089 -1265.07133602135 0.000000000034 -1265.07133602143 -0.000000000078 -1265.07133602 16 1.261036138156e+03 -6.273173861422e+03 2.093218674220e+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. -1.69921884e-01 -5.52225565e-01 -2.12769108e-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 -0.014112901 -0.000359446 -0.004155619 0.008556071 -0.018441730 -0.006444396 -0.002574302 0.011919055 -0.009666541 0.007336255 0.009332844 0.004748577 0.002271588 0.004979344 0.006176592 -0.001741707 0.001178218 0.008118778 -0.006662479 -0.004528570 0.008707989 -0.000409809 -0.000762675 -0.000097049 0.005800120 -0.001243676 0.001792167 0.000154491 -0.001267542 0.000018029 0.003963968 0.001498601 -0.007245584 -0.004411687 -0.003521098 -0.001870751 0.007310121 -0.005533007 0.003246521 0.003459776 0.000310674 -0.003964438 0.001047097 0.000013601 0.005406355 -0.004372360 0.000801632 -0.002507523 -0.000158724 0.000013398 -0.005557953 -0.003169179 -0.000242073 0.004391584 -0.006549501 0.006525565 -0.002629485 0.006039631 0.000268453 0.001915898 0.000578324 -0.000344734 -0.000151192 -0.000084136 -0.000163206 -0.001059515 0.000663747 -0.000059403 -0.000665243 0.000029114 0.000736404 -0.001025391 -0.001106938 -0.001625717 -0.000788606 -0.000444330 0.000711616 0.001162190 0.000798983 -0.001728755 0.001681524 -0.000179960 0.001808296 0.000488758 -0.001227138 -0.001486378 -0.000429810 0.000193985 -0.000905749 0.000023727 0.000315604 -0.000186525 0.000175138 0.002049421 0.000340667 0.000660435 0.000535178 0.000047463 0.000975734 -0.001447963 0.000445723 -0.000695285 -0.000760416 -0.000021527 -0.000921628 -0.001194592 -0.000063396 0.000353587 -0.000495353 0.001553653 -0.000167573 0.018441730 0.004153010 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1265.07397486824 -1265.07436158132 -0.000386713079 -1265.07435989478 0.000001686540 -1265.07436665875 -0.000006763970 -1265.07436696129 -0.000000302541 -1265.07436703665 -0.000000075358 -1265.07436704137 -0.000000004714 -1265.07436704199 -0.000000000621 -1265.07436704200 -0.000000000014 -1265.07436704218 -0.000000000181 -1265.07436704198 0.000000000204 -1265.07436704223 -0.000000000251 -1265.07436704 12 1.260491904136e+03 -6.252377135567e+03 2.083169934108e+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) PT142262.500S Thu Nov 25 23:00:25 2021 -2.32803593e-01 -5.71258891e-01 -2.61745214e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1265.074367 3.468E-9 1.618E-6 -1.4992112,-6.6452789,8.1444901,-7.9173935,-2.4312141,-6.3429605 C01 [X(C16H17Cl1N2O1)] 0.4783576 -0.3574511 0.3040518 -0.000002575 -0.000000955 0.000000035 0.000004274 0.000001772 -0.000001963 0.000000304 0.000001369 0.000000999 -0.000000243 -0.000001184 -0.000000146 0.000001866 -0.000000018 -0.000002445 -0.000001790 -0.000004139 -0.000001364 -0.000005303 0.000004145 0.000006564 -0.000001301 -0.000001374 -0.000000892 -0.000000200 0.000001685 -0.000002181 0.000002885 0.000000590 -0.000001173 0.000000230 -0.000000410 -0.000000414 -0.000000529 0.000000196 -0.000001320 -0.000000299 0.000000838 0.000000372 -0.000000967 -0.000001866 0.000000678 0.000001305 0.000000572 -0.000000314 0.000000799 0.000000043 0.000000794 -0.000001484 -0.000000906 -0.000000619 -0.000003030 -0.000001703 0.000000258 -0.000002687 0.000000313 0.000000730 0.000006262 -0.000000295 0.000003378 0.000001077 -0.000000877 -0.000000585 0.000001143 0.000000193 0.000002157 0.000000713 -0.000001011 -0.000000835 0.000000216 0.000001246 -0.000000350 0.000000217 0.000000237 -0.000000363 0.000000402 0.000000359 -0.000000539 -0.000000442 0.000001152 -0.000000474 -0.000000740 0.000000680 -0.000000683 -0.000000415 0.000000757 -0.000000647 -0.000000332 -0.000000113 0.000000316 0.000000532 0.000000390 -0.000000899 0.000000218 0.000000111 0.000000115 0.000000776 -0.000000452 0.000000298 -0.000001096 -0.000000108 0.000000162 0.000000009 -0.000000469 0.000000934 0.000001106 -0.000000826 0.000000588 -0.000000898 0.000000059 -0.000000175 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 CONF21 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 CONF21 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/CONF21/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 1.5615 1.5254 1.5366 1.5551 1.0904 1.0883 1.5213 1.0929 1.401 1.3964 1.0916 1.0918 1.092 1.3944 1.3978 1.0971 1.0919 1.0909 1.3875 1.0836 1.0842 1.3937 1.0814 1.3922 1.0857 1.396 1.0838 1.3906 1.0827 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 18 102.6549 103.47 106.6272 117.3019 117.5607 100.3461 106.9086 113.1246 111.9596 109.6506 114.0385 104.0821 110.285 111.71 111.545 111.2478 107.9914 104.3652 113.0391 105.3796 113.2424 111.3724 109.1289 119.7266 123.2668 117.0039 112.2849 109.0825 110.7218 108.5061 108.0763 108.0556 121.7456 119.4849 118.7685 113.4165 107.6496 108.5192 109.6218 108.8268 108.7062 119.3925 119.5941 121.0104 124.2909 114.9679 120.7411 120.8161 119.2066 119.9763 121.174 119.9461 118.8799 118.6209 121.0196 120.3595 119.3171 120.6808 120.002 118.927 120.919 120.154 123.1308 116.2782 120.591 119.5645 119.4413 120.9942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 51.9909 176.3075 -39.5623 83.9135 -156.9886 -40.6678 -157.5917 76.0547 -157.7174 85.3587 -40.9949 -52.417 -173.8714 68.6437 62.9063 -58.5482 -176.0331 -0.1762 179.9046 0.1476 -179.8736 16.1568 135.9164 -103.9778 129.2602 -110.9803 9.1256 -103.1247 16.6349 136.7407 46.3665 -134.2393 -62.5968 116.7974 172.1727 -8.433 68.1934 -52.121 -170.9055 179.2844 58.97 -59.8144 -54.2703 -174.5847 66.6309 13.8298 -109.5142 127.0469 -105.0727 131.5832 8.1444 134.2757 10.9317 -112.5072 -2.0151 177.6305 116.4137 -63.9408 -118.9226 60.723 179.5043 -1.1199 0.0727 179.4486 -179.3421 0.5727 0.0675 179.9822 -179.775 -0.1343 0.577 -179.7824 179.9718 0.0368 -0.372 179.693 -0.0978 179.8865 -179.4646 0.5197 -0.2837 179.6915 -179.9216 0.0536 -0.1236 179.9131 179.8121 -0.1512 -0.0144 -179.9923 -179.9988 0.0233 179.8092 -0.2282 -0.1661 179.7965 -179.6091 0.4282 0.3545 -179.6082 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00215 0.00336 0.00485 0.00698 0.01466 0.01533 0.01615 0.01725 0.01738 0.01770 0.02021 0.02053 0.02237 0.02433 0.02554 0.02600 0.02751 0.02834 0.02919 0.02994 0.03011 0.03468 0.03842 0.04009 0.04091 0.04426 0.04435 0.04643 0.04814 0.05586 0.06016 0.06068 0.06152 0.06838 0.07262 0.07621 0.08722 0.11021 0.11186 0.11301 0.11561 0.11883 0.12002 0.12086 0.12603 0.12905 0.13004 0.13354 0.13612 0.14419 0.15144 0.15447 0.15878 0.17169 0.17539 0.18168 0.18629 0.19174 0.19487 0.19692 0.20571 0.20889 0.21905 0.22265 0.23613 0.24187 0.24785 0.25398 0.26384 0.26962 0.28495 0.29152 0.29774 0.30314 0.31894 0.32254 0.32770 0.33453 0.33605 0.33748 0.33765 0.34023 0.34425 0.34493 0.34537 0.34889 0.35197 0.35679 0.35934 0.35972 0.36123 0.36279 0.36665 0.36979 0.41061 0.42068 0.42509 0.43385 0.46366 0.46388 0.46547 0.49867 0.50553 0.54401 Angle between quadratic step and forces= 73.93 degrees. 1 2 3 0.00192745 0.00000124 0.00000000 0.00000055 0.00000006 0.00000006 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 3.32812 2.75084 2.69118 2.82924 2.74272 2.53243 2.51923 2.95085 2.88266 2.90382 2.93866 2.06054 2.05661 2.87491 2.06533 2.64744 2.63882 2.06274 2.06328 2.06355 2.63496 2.64152 2.07327 2.06335 2.06148 2.62204 2.04777 2.04886 2.63374 2.04361 2.63082 2.05174 2.63802 2.04812 2.62782 2.04591 2.62982 2.04560 2.05308 1.79167 1.80589 1.86100 2.04730 2.05182 1.75137 1.86591 1.97440 1.95406 1.91376 1.99035 1.81658 1.92484 1.94971 1.94683 1.94164 1.88481 1.82152 1.97290 1.83922 1.97645 1.94382 1.90466 2.08962 2.15141 2.04210 1.95974 1.90385 1.93246 1.89379 1.88629 1.88593 2.12486 2.08541 2.07290 1.97949 1.87884 1.89402 1.91326 1.89939 1.89728 2.08379 2.08731 2.11203 2.16929 2.00657 2.10733 2.10864 2.08055 2.09398 2.11488 2.09345 2.07485 2.07033 2.11219 2.10067 2.08248 2.10628 2.09443 2.07567 2.11043 2.09708 2.14904 2.02944 2.10471 2.08679 2.08464 2.11175 0.90741 3.07715 -0.69049 1.46457 -2.73997 -0.70979 -2.75049 1.32740 -2.75269 1.48979 -0.71550 -0.91485 -3.03463 1.19806 1.09792 -1.02186 -3.07236 -0.00307 3.13993 0.00258 -3.13939 0.28199 2.37219 -1.81475 2.25602 -1.93697 0.15927 -1.79987 0.29033 2.38658 0.80925 -2.34292 -1.09252 2.03850 3.00498 -0.14718 1.19020 -0.90968 -2.98286 3.12910 1.02922 -1.04396 -0.94719 -3.04708 1.16293 0.24138 -1.91138 2.21739 -1.83387 2.29656 0.14215 2.34355 0.19079 -1.96362 -0.03517 3.10024 2.03180 -1.11598 -2.07559 1.05982 3.13294 -0.01955 0.00127 3.13197 -3.13011 0.00999 0.00118 3.14128 -3.13767 -0.00234 0.01007 -3.13779 3.14110 0.00064 -0.00649 3.13623 -0.00171 3.13961 -3.13225 0.00907 -0.00495 3.13621 -3.14022 0.00094 -0.00216 3.14008 3.13831 -0.00264 -0.00025 -3.14146 -3.14157 0.00041 3.13826 -0.00398 -0.00290 3.13804 -3.13477 0.00747 0.00619 -3.13475 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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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0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00010 0.00006 -0.00016 0.00020 0.00000 -0.00014 -0.00002 -0.00000 0.00013 0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00003 0.00005 -0.00002 0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00013 0.00025 -0.00100 -0.00094 -0.00095 0.00078 0.00077 0.00081 0.00062 0.00062 0.00065 -0.00012 -0.00012 -0.00009 0.00006 0.00006 0.00008 0.00001 0.00000 -0.00002 -0.00000 -0.00133 -0.00156 -0.00159 -0.00135 -0.00159 -0.00162 -0.00139 -0.00163 -0.00165 0.00017 0.00013 0.00008 0.00004 0.00014 0.00010 -0.00006 -0.00008 -0.00006 0.00006 0.00004 0.00007 0.00001 -0.00001 0.00002 0.00146 0.00150 0.00139 0.00166 0.00170 0.00159 0.00164 0.00167 0.00156 0.00153 0.00131 0.00142 0.00121 0.00154 0.00133 -0.00007 -0.00004 -0.00003 0.00000 0.00005 0.00006 0.00001 0.00002 -0.00016 -0.00023 0.00005 -0.00002 0.00018 0.00019 -0.00003 -0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00006 0.00004 0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00000 0.00001 0.00005 0.00004 0.00001 -0.00000 3.32813 2.75083 2.69118 2.82925 2.74270 2.53243 2.51923 2.95095 2.88267 2.90380 2.93855 2.06054 2.05661 2.87495 2.06533 2.64744 2.63882 2.06274 2.06329 2.06356 2.63497 2.64152 2.07328 2.06335 2.06148 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 1.80598 1.86105 2.04735 2.05182 1.75149 1.86584 1.97441 1.95404 1.91373 1.99035 1.81658 1.92474 1.94977 1.94667 1.94184 1.88481 1.82137 1.97289 1.83922 1.97659 1.94383 1.90466 2.08961 2.15142 2.04211 1.95976 1.90384 1.93246 1.89380 1.88629 1.88591 2.12483 2.08545 2.07288 1.97951 1.87884 1.89402 1.91325 1.89939 1.89727 2.08378 2.08732 2.11203 2.16928 2.00657 2.10733 2.10865 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 -0.69149 1.46363 -2.74092 -0.70901 -2.74972 1.32821 -2.75207 1.49041 -0.71484 -0.91497 -3.03474 1.19796 1.09798 -1.02180 -3.07227 -0.00306 3.13993 0.00256 -3.13939 0.28066 2.37062 -1.81635 2.25466 -1.93856 0.15765 -1.80125 0.28871 2.38492 0.80942 -2.34279 -1.09244 2.03854 3.00512 -0.14709 1.19013 -0.90977 -2.98292 3.12917 1.02926 -1.04389 -0.94718 -3.04709 1.16295 0.24284 -1.90988 2.21878 -1.83220 2.29826 0.14374 2.34519 0.19247 -1.96206 -0.03364 3.10155 2.03323 -1.11476 -2.07405 1.06114 3.13287 -0.01958 0.00124 3.13197 -3.13006 0.01006 0.00119 3.14131 -3.13782 -0.00257 0.01012 -3.13781 3.14128 0.00083 -0.00652 3.13621 -0.00169 3.13962 -3.13226 0.00905 -0.00498 3.13615 -3.14019 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| 0.000004 0.000001 0.010039 0.001928 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.178419e-08 Optimization completed on the basis of negligible forces. -- 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 1.5615 1.5254 1.5366 1.5551 1.0904 1.0883 1.5213 1.0929 1.401 1.3964 1.0916 1.0918 1.092 1.3944 1.3978 1.0971 1.0919 1.0909 1.3875 1.0836 1.0842 1.3937 1.0814 1.3922 1.0857 1.396 1.0838 1.3906 1.0827 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 18 102.6549 103.47 106.6272 117.3019 117.5607 100.3461 106.9086 113.1246 111.9596 109.6506 114.0385 104.0821 110.285 111.71 111.545 111.2478 107.9914 104.3652 113.0391 105.3796 113.2424 111.3724 109.1289 119.7266 123.2668 117.0039 112.2849 109.0825 110.7218 108.5061 108.0763 108.0556 121.7456 119.4849 118.7685 113.4165 107.6496 108.5192 109.6218 108.8268 108.7062 119.3925 119.5941 121.0104 124.2909 114.9679 120.7411 120.8161 119.2066 119.9763 121.174 119.9461 118.8799 118.6209 121.0196 120.3595 119.3171 120.6808 120.002 118.927 120.919 120.154 123.1308 116.2782 120.591 119.5645 119.4413 120.9942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 51.9909 176.3075 -39.5623 83.9135 -156.9886 -40.6678 -157.5917 76.0547 -157.7174 85.3587 -40.9949 -52.417 -173.8714 68.6437 62.9063 -58.5482 -176.0331 -0.1762 179.9046 0.1476 -179.8736 16.1568 135.9164 -103.9778 129.2602 -110.9803 9.1256 -103.1247 16.6349 136.7407 46.3665 -134.2393 -62.5968 116.7974 172.1727 -8.433 68.1934 -52.121 -170.9055 179.2844 58.97 -59.8144 -54.2703 -174.5847 66.6309 13.8298 -109.5142 127.0469 -105.0727 131.5832 8.1444 134.2757 10.9317 -112.5072 -2.0151 177.6305 116.4137 -63.9408 -118.9226 60.723 179.5043 -1.1199 0.0727 179.4486 -179.3421 0.5727 0.0675 179.9822 -179.775 -0.1343 0.577 -179.7824 179.9718 0.0368 -0.372 179.693 -0.0978 179.8865 -179.4646 0.5197 -0.2837 179.6915 -179.9216 0.0536 -0.1236 179.9131 179.8121 -0.1512 -0.0144 -179.9923 -179.9988 0.0233 179.8092 -0.2282 -0.1661 179.7965 -179.6091 0.4282 0.3545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1643.6828579912 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 -0.0419277112 0.000000 6.775529 0.000000 6.986049 1.455679 0.000000 9.422355 6.014920 4.734718 0.000000 7.606850 2.318586 1.497169 3.821774 0.000000 6.824108 2.354831 2.349382 4.775797 1.561521 0.000000 6.071189 1.424112 2.248425 6.029632 2.457286 1.555072 0.000000 7.721909 3.626621 2.428367 2.419590 1.525439 2.558677 3.644079 0.000000 9.041402 2.998191 2.531759 4.267336 1.536636 2.532472 3.375745 2.568639 0.000000 4.550114 2.457308 3.003958 6.526109 3.477149 2.569027 1.521337 4.238828 4.699880 0.000000 8.014171 2.331227 1.451385 5.113525 2.518218 3.695851 3.533687 3.206706 2.926086 4.288985 0.000000 6.734026 4.056495 2.859889 2.791088 2.531612 3.133431 3.932099 1.400963 3.864263 4.002293 3.720036 0.000000 8.998274 4.829133 3.631052 1.340105 2.571735 3.640453 4.897580 1.396403 2.932929 5.599449 4.080531 2.385198 0.000000 4.025120 2.815426 3.152589 6.889858 4.086871 3.631007 2.547734 4.672541 5.377232 1.394363 4.142195 4.184482 6.068100 0.000000 4.020392 3.746880 4.243175 7.050928 4.388839 3.156588 2.522255 4.963433 5.601878 1.397831 5.605670 4.605831 6.239431 2.402969 0.000000 7.279311 5.432560 4.182245 2.400049 3.804642 4.414619 5.292367 2.407482 4.971648 5.229242 4.840678 1.387521 2.716212 5.309744 5.662485 0.000000 2.729863 4.208702 4.437565 7.694223 5.320405 4.798681 3.829429 5.672342 6.691191 2.424415 5.361559 4.906403 7.042920 1.393716 2.781251 5.798819 0.000000 2.729060 4.887195 5.276724 7.843756 5.560015 4.450376 3.814272 5.919630 6.875965 2.430379 6.568429 5.277692 7.195557 2.789725 1.392172 6.130916 2.421454 0.000000 8.645848 6.239930 4.926811 1.333117 4.269174 5.061512 6.168727 2.743796 5.087496 6.351363 5.405276 2.393664 2.286107 6.553289 6.787109 1.395981 7.146025 7.367232 0.000000 1.761166 5.056350 5.339853 8.127443 5.937917 5.118494 4.310069 6.215352 7.332499 2.788962 6.449639 5.396898 7.543476 2.402934 2.397715 6.181318 1.390581 1.391642 7.522496 0.000000 7.635296 2.998370 3.202582 5.182025 2.192690 1.090390 2.202858 3.222393 2.517411 3.375934 4.396097 4.018365 4.007644 4.565063 3.749900 5.208376 5.728584 5.099546 5.659989 5.936395 0.000000 6.296350 3.191996 2.982816 4.554915 2.209080 1.088313 2.197575 2.573526 3.376742 2.588475 4.387853 2.763104 3.641655 3.657275 2.791275 3.892200 4.590599 3.934110 4.629676 4.690289 1.762511 0.000000 6.506293 2.012004 3.164741 6.909191 3.260606 2.202608 1.092924 4.567931 3.817059 2.144451 4.290376 4.973230 5.723276 3.238047 2.812457 6.323889 4.431999 4.129551 7.141228 4.775376 2.358212 2.892596 0.000000 9.712774 3.605422 2.885652 4.103442 2.196558 3.504593 4.252861 2.816478 1.091556 5.497432 2.760698 4.119679 2.867474 5.979196 6.497515 5.073492 7.277497 7.713811 5.020639 8.039803 3.597148 4.270882 4.762864 0.000000 9.118038 2.649840 2.715526 5.350018 2.156476 2.740990 3.156297 3.491825 1.091843 4.620865 3.031788 4.666669 4.012962 5.324546 5.577763 5.879862 6.697742 6.903128 6.118125 7.370351 2.580180 3.765523 3.334008 1.772057 0.000000 9.533863 3.862207 3.467163 4.180420 2.177413 2.772849 3.919763 2.886034 1.091985 5.234783 3.995345 4.234091 2.913816 6.088096 5.921528 5.205195 7.355897 7.219200 5.136309 7.837819 2.403460 3.458267 4.241678 1.767376 1.767377 0.000000 8.862860 2.560124 2.139124 5.617253 2.861738 4.005784 3.849725 3.796511 2.687521 4.871232 1.097129 4.575093 4.481687 4.886127 6.178352 5.708861 6.181952 7.255305 6.117698 7.241301 4.470363 4.871657 4.380985 2.407055 2.524594 3.764124 0.000000 8.453998 3.278646 2.063898 4.391960 2.739473 4.149144 4.303297 2.905545 3.132604 4.972437 1.091875 3.396231 3.527131 4.795174 6.209542 4.289011 5.904044 7.111496 4.687326 6.964157 4.861836 4.688944 5.151865 2.692676 3.550497 4.100951 1.788977 0.000000 7.691585 2.620735 2.074207 5.956713 3.429115 4.392408 3.892210 4.060286 3.970332 4.368303 1.090888 4.282775 5.023757 3.894190 5.742958 5.355107 4.998107 6.554024 6.074293 6.225314 5.175318 5.021754 4.623861 3.835882 3.943441 5.045294 1.779380 1.773766 0.000000 5.720784 3.598196 2.608551 3.874685 2.719637 2.994210 3.394997 2.153235 4.220430 3.145659 3.631245 1.083632 3.374325 3.171725 3.790512 2.156090 3.825113 4.360861 3.387605 4.360375 4.022738 2.598969 4.469501 4.600089 4.822959 4.718883 4.573776 3.557011 3.975610 0.000000 9.844762 5.050794 3.996652 2.048906 2.808489 3.907487 5.200265 2.161769 2.563510 6.135688 4.293843 3.382882 1.084212 6.706584 6.809819 3.799366 7.792267 7.884739 3.242872 8.313500 4.019660 4.118269 5.883994 2.359885 3.639819 2.326206 4.429552 3.799821 5.331888 4.293244 0.000000 4.878736 2.430760 2.677544 6.796252 3.918785 3.844401 2.744888 4.569484 5.093991 2.141340 3.355004 4.204534 5.931939 1.081430 3.382094 5.360402 2.148967 3.871151 6.536811 3.384840 4.794927 4.089856 3.478583 5.540474 5.001876 5.947871 4.109540 4.059054 2.927473 3.281761 6.516867 0.000000 4.868394 4.109226 4.651041 7.092471 4.474162 3.020781 2.715822 5.096309 5.519962 2.155908 6.064849 4.934930 6.249857 3.390487 1.085732 5.975227 3.866941 2.139396 6.955581 3.377839 3.317735 2.616628 2.754140 6.508385 5.483178 5.651953 6.518229 6.657524 6.357198 4.302081 6.714810 4.283389 0.000000 6.818440 6.043608 4.861070 3.369068 4.685718 5.137932 5.844733 3.399426 5.956247 5.506596 5.526510 2.156340 3.799365 5.417066 5.823520 1.083816 5.645635 6.045201 2.157039 5.948273 5.997372 4.504040 6.891748 6.083327 6.808829 6.229177 6.481314 5.008234 5.874579 2.504340 4.881846 5.544699 6.240269 0.000000 2.863258 4.836187 4.959522 8.193859 6.006255 5.686898 4.703428 6.273050 7.365764 3.407191 5.654451 5.422923 7.616351 2.157414 3.863878 6.200859 1.082651 3.399123 7.565760 2.147430 6.659629 5.518751 5.332608 7.837609 7.381444 8.111137 6.520524 6.139146 5.112013 4.352864 8.400585 2.486478 4.949543 5.939782 0.000000 2.864145 5.856842 6.247132 8.442248 6.378580 5.160167 4.680137 6.665797 7.660319 3.413710 7.580394 6.009779 7.865468 3.872185 2.158376 6.744609 3.399830 1.082484 7.934167 2.149855 5.681079 4.532555 4.881626 8.543987 7.707898 7.889786 8.248866 8.094345 7.612857 5.169650 8.552160 4.953614 2.472860 6.601716 4.288535 0.000000 9.242505 7.307076 5.981120 2.059129 5.355071 6.113417 7.220590 3.829823 6.129795 7.319548 6.395566 3.386265 3.255803 7.466028 7.678883 2.161662 7.942030 8.148707 1.086441 8.262234 6.690181 5.615865 8.197046 6.005560 7.175393 6.127094 7.118291 5.611777 7.016199 4.300554 4.103238 7.469201 7.850073 2.496664 8.300598 8.649963 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5112448 0.1819381 0.1532833 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= 9.91D-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 -1265.07436704213 -1265.07436704 1 1.260491904222e+03 -6.252377136123e+03 2.083169934579e+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 82.44% 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 5.94D+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 9.81D-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. 105 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 1.85D-08 9.60D-06. 41 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 2.33D-11 3.03D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 2.77D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 704 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.572 18.760 206.088 6.615 6.243 175.092 354.561 36.407 318.385 16.810 12.761 295.459 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT103868.100S Fri Nov 26 00:48:49 2021 -2.32803515e-01 -5.71258844e-01 -2.61744867e-01 2.55571577e+02 1.87599037e+01 2.06087975e+02 6.61546583e+00 6.24275634e+00 1.75091887e+02 -2.9761 -0.8982 -0.0013 0.0013 0.0014 4.4821 9.5689 29.6621 44.6096 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 9.5559 29.6586 44.6086 71.9415 85.1810 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271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 26-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/gas/CONF21/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 CONF21 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 1643.6828579912 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 -0.0419277112 0.000000 6.775529 0.000000 6.986049 1.455679 0.000000 9.422355 6.014920 4.734718 0.000000 7.606850 2.318586 1.497169 3.821774 0.000000 6.824108 2.354831 2.349382 4.775797 1.561521 0.000000 6.071189 1.424112 2.248425 6.029632 2.457286 1.555072 0.000000 7.721909 3.626621 2.428367 2.419590 1.525439 2.558677 3.644079 0.000000 9.041402 2.998191 2.531759 4.267336 1.536636 2.532472 3.375745 2.568639 0.000000 4.550114 2.457308 3.003958 6.526109 3.477149 2.569027 1.521337 4.238828 4.699880 0.000000 8.014171 2.331227 1.451385 5.113525 2.518218 3.695851 3.533687 3.206706 2.926086 4.288985 0.000000 6.734026 4.056495 2.859889 2.791088 2.531612 3.133431 3.932099 1.400963 3.864263 4.002293 3.720036 0.000000 8.998274 4.829133 3.631052 1.340105 2.571735 3.640453 4.897580 1.396403 2.932929 5.599449 4.080531 2.385198 0.000000 4.025120 2.815426 3.152589 6.889858 4.086871 3.631007 2.547734 4.672541 5.377232 1.394363 4.142195 4.184482 6.068100 0.000000 4.020392 3.746880 4.243175 7.050928 4.388839 3.156588 2.522255 4.963433 5.601878 1.397831 5.605670 4.605831 6.239431 2.402969 0.000000 7.279311 5.432560 4.182245 2.400049 3.804642 4.414619 5.292367 2.407482 4.971648 5.229242 4.840678 1.387521 2.716212 5.309744 5.662485 0.000000 2.729863 4.208702 4.437565 7.694223 5.320405 4.798681 3.829429 5.672342 6.691191 2.424415 5.361559 4.906403 7.042920 1.393716 2.781251 5.798819 0.000000 2.729060 4.887195 5.276724 7.843756 5.560015 4.450376 3.814272 5.919630 6.875965 2.430379 6.568429 5.277692 7.195557 2.789725 1.392172 6.130916 2.421454 0.000000 8.645848 6.239930 4.926811 1.333117 4.269174 5.061512 6.168727 2.743796 5.087496 6.351363 5.405276 2.393664 2.286107 6.553289 6.787109 1.395981 7.146025 7.367232 0.000000 1.761166 5.056350 5.339853 8.127443 5.937917 5.118494 4.310069 6.215352 7.332499 2.788962 6.449639 5.396898 7.543476 2.402934 2.397715 6.181318 1.390581 1.391642 7.522496 0.000000 7.635296 2.998370 3.202582 5.182025 2.192690 1.090390 2.202858 3.222393 2.517411 3.375934 4.396097 4.018365 4.007644 4.565063 3.749900 5.208376 5.728584 5.099546 5.659989 5.936395 0.000000 6.296350 3.191996 2.982816 4.554915 2.209080 1.088313 2.197575 2.573526 3.376742 2.588475 4.387853 2.763104 3.641655 3.657275 2.791275 3.892200 4.590599 3.934110 4.629676 4.690289 1.762511 0.000000 6.506293 2.012004 3.164741 6.909191 3.260606 2.202608 1.092924 4.567931 3.817059 2.144451 4.290376 4.973230 5.723276 3.238047 2.812457 6.323889 4.431999 4.129551 7.141228 4.775376 2.358212 2.892596 0.000000 9.712774 3.605422 2.885652 4.103442 2.196558 3.504593 4.252861 2.816478 1.091556 5.497432 2.760698 4.119679 2.867474 5.979196 6.497515 5.073492 7.277497 7.713811 5.020639 8.039803 3.597148 4.270882 4.762864 0.000000 9.118038 2.649840 2.715526 5.350018 2.156476 2.740990 3.156297 3.491825 1.091843 4.620865 3.031788 4.666669 4.012962 5.324546 5.577763 5.879862 6.697742 6.903128 6.118125 7.370351 2.580180 3.765523 3.334008 1.772057 0.000000 9.533863 3.862207 3.467163 4.180420 2.177413 2.772849 3.919763 2.886034 1.091985 5.234783 3.995345 4.234091 2.913816 6.088096 5.921528 5.205195 7.355897 7.219200 5.136309 7.837819 2.403460 3.458267 4.241678 1.767376 1.767377 0.000000 8.862860 2.560124 2.139124 5.617253 2.861738 4.005784 3.849725 3.796511 2.687521 4.871232 1.097129 4.575093 4.481687 4.886127 6.178352 5.708861 6.181952 7.255305 6.117698 7.241301 4.470363 4.871657 4.380985 2.407055 2.524594 3.764124 0.000000 8.453998 3.278646 2.063898 4.391960 2.739473 4.149144 4.303297 2.905545 3.132604 4.972437 1.091875 3.396231 3.527131 4.795174 6.209542 4.289011 5.904044 7.111496 4.687326 6.964157 4.861836 4.688944 5.151865 2.692676 3.550497 4.100951 1.788977 0.000000 7.691585 2.620735 2.074207 5.956713 3.429115 4.392408 3.892210 4.060286 3.970332 4.368303 1.090888 4.282775 5.023757 3.894190 5.742958 5.355107 4.998107 6.554024 6.074293 6.225314 5.175318 5.021754 4.623861 3.835882 3.943441 5.045294 1.779380 1.773766 0.000000 5.720784 3.598196 2.608551 3.874685 2.719637 2.994210 3.394997 2.153235 4.220430 3.145659 3.631245 1.083632 3.374325 3.171725 3.790512 2.156090 3.825113 4.360861 3.387605 4.360375 4.022738 2.598969 4.469501 4.600089 4.822959 4.718883 4.573776 3.557011 3.975610 0.000000 9.844762 5.050794 3.996652 2.048906 2.808489 3.907487 5.200265 2.161769 2.563510 6.135688 4.293843 3.382882 1.084212 6.706584 6.809819 3.799366 7.792267 7.884739 3.242872 8.313500 4.019660 4.118269 5.883994 2.359885 3.639819 2.326206 4.429552 3.799821 5.331888 4.293244 0.000000 4.878736 2.430760 2.677544 6.796252 3.918785 3.844401 2.744888 4.569484 5.093991 2.141340 3.355004 4.204534 5.931939 1.081430 3.382094 5.360402 2.148967 3.871151 6.536811 3.384840 4.794927 4.089856 3.478583 5.540474 5.001876 5.947871 4.109540 4.059054 2.927473 3.281761 6.516867 0.000000 4.868394 4.109226 4.651041 7.092471 4.474162 3.020781 2.715822 5.096309 5.519962 2.155908 6.064849 4.934930 6.249857 3.390487 1.085732 5.975227 3.866941 2.139396 6.955581 3.377839 3.317735 2.616628 2.754140 6.508385 5.483178 5.651953 6.518229 6.657524 6.357198 4.302081 6.714810 4.283389 0.000000 6.818440 6.043608 4.861070 3.369068 4.685718 5.137932 5.844733 3.399426 5.956247 5.506596 5.526510 2.156340 3.799365 5.417066 5.823520 1.083816 5.645635 6.045201 2.157039 5.948273 5.997372 4.504040 6.891748 6.083327 6.808829 6.229177 6.481314 5.008234 5.874579 2.504340 4.881846 5.544699 6.240269 0.000000 2.863258 4.836187 4.959522 8.193859 6.006255 5.686898 4.703428 6.273050 7.365764 3.407191 5.654451 5.422923 7.616351 2.157414 3.863878 6.200859 1.082651 3.399123 7.565760 2.147430 6.659629 5.518751 5.332608 7.837609 7.381444 8.111137 6.520524 6.139146 5.112013 4.352864 8.400585 2.486478 4.949543 5.939782 0.000000 2.864145 5.856842 6.247132 8.442248 6.378580 5.160167 4.680137 6.665797 7.660319 3.413710 7.580394 6.009779 7.865468 3.872185 2.158376 6.744609 3.399830 1.082484 7.934167 2.149855 5.681079 4.532555 4.881626 8.543987 7.707898 7.889786 8.248866 8.094345 7.612857 5.169650 8.552160 4.953614 2.472860 6.601716 4.288535 0.000000 9.242505 7.307076 5.981120 2.059129 5.355071 6.113417 7.220590 3.829823 6.129795 7.319548 6.395566 3.386265 3.255803 7.466028 7.678883 2.161662 7.942030 8.148707 1.086441 8.262234 6.690181 5.615865 8.197046 6.005560 7.175393 6.127094 7.118291 5.611777 7.016199 4.300554 4.103238 7.469201 7.850073 2.496664 8.300598 8.649963 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5112448 0.1819381 0.1532833 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= 9.91D-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 -1265.07436704211 -1265.07436704 1 1.260491904003e+03 -6.252377135876e+03 2.083169934551e+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. PT810.600S Fri Nov 26 00:49:41 2021 GINC-DUBNIO PAULAPLA 26-Nov-2021 0 Wavefunction pyrisoxazole_RS CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.074367 RMSD=2.973e-09 Dipole=0.4783578,-0.3574511,0.3040522 Quadrupole=-1.4992113,-6.6452781,8.1444894,-7.917393,-2.4312149,-6.3429611 PG=C01 [X(C16H17Cl1N2O1)] 0 -4.8743652666 -1.8160818384 -1.0973898846 0 1.8599530053 -1.6956393178 -0.3610161069 0 1.9281563252 -0.2788384608 -0.6881646094 0 2.1157719792 4.1836943046 0.8828730273 0 2.2029590336 0.3711431254 0.6322601 0 1.2654848848 -0.4670607873 1.5579505589 0 0.9210190822 -1.7238365025 0.7093590319 0 1.7431706318 1.8210863228 0.5172657052 0 3.6604990941 0.211253321 1.0918926082 0 -0.523750103 -1.7493757779 0.2334863504 0 2.9375383888 -0.1393816955 -1.721710538 0 0.4941871336 2.1111123619 -0.0472010005 0 2.5047148588 2.9037231659 0.9621138199 0 -0.8509053408 -1.7029704407 -1.121159406 0 -1.5561214213 -1.8286989521 1.1725543935 0 0.0784591064 3.431706508 -0.1389415567 0 -2.1814876601 -1.7227888658 -1.5354076628 0 -2.8904525073 -1.8537603837 0.7762273848 0 0.9242684155 4.4338074284 0.339767448 0 -3.1905992929 -1.7957360898 -0.5814219779 0 1.7847121353 -0.7354422188 2.4784527255 0 0.3672537115 0.0851903746 1.8274381128 0 1.1338941928 -2.6451055467 1.2574745771 0 4.3562080431 0.7714226444 0.4644422434 0 3.9329876131 -0.8453476739 1.0536154106 0 3.7808591981 0.5547346732 2.121438587 0 3.8973923582 -0.6012276079 -1.4588962537 0 3.08134688 0.9278352694 -1.9021515802 0 2.5631934592 -0.601509497 -2.6362269647 0 -0.1277142321 1.3032508843 -0.4144306309 0 3.4802798939 2.7486765962 1.4090458945 0 -0.0576745516 -1.6451274563 -1.8539151185 0 -1.322928328 -1.870894531 2.2321078116 0 -0.8817387849 3.6861461799 -0.5724601801 0 -2.4331641981 -1.6816576112 -2.5875958589 0 -3.6866248063 -1.916657626 1.5069298857 0 0.6307751236 5.4783691718 0.2840279627 Gaussian 16 26-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/gas/CONF21/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 CONF21 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 1643.6828579912 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 -0.0419277112 0.000000 6.775529 0.000000 6.986049 1.455679 0.000000 9.422355 6.014920 4.734718 0.000000 7.606850 2.318586 1.497169 3.821774 0.000000 6.824108 2.354831 2.349382 4.775797 1.561521 0.000000 6.071189 1.424112 2.248425 6.029632 2.457286 1.555072 0.000000 7.721909 3.626621 2.428367 2.419590 1.525439 2.558677 3.644079 0.000000 9.041402 2.998191 2.531759 4.267336 1.536636 2.532472 3.375745 2.568639 0.000000 4.550114 2.457308 3.003958 6.526109 3.477149 2.569027 1.521337 4.238828 4.699880 0.000000 8.014171 2.331227 1.451385 5.113525 2.518218 3.695851 3.533687 3.206706 2.926086 4.288985 0.000000 6.734026 4.056495 2.859889 2.791088 2.531612 3.133431 3.932099 1.400963 3.864263 4.002293 3.720036 0.000000 8.998274 4.829133 3.631052 1.340105 2.571735 3.640453 4.897580 1.396403 2.932929 5.599449 4.080531 2.385198 0.000000 4.025120 2.815426 3.152589 6.889858 4.086871 3.631007 2.547734 4.672541 5.377232 1.394363 4.142195 4.184482 6.068100 0.000000 4.020392 3.746880 4.243175 7.050928 4.388839 3.156588 2.522255 4.963433 5.601878 1.397831 5.605670 4.605831 6.239431 2.402969 0.000000 7.279311 5.432560 4.182245 2.400049 3.804642 4.414619 5.292367 2.407482 4.971648 5.229242 4.840678 1.387521 2.716212 5.309744 5.662485 0.000000 2.729863 4.208702 4.437565 7.694223 5.320405 4.798681 3.829429 5.672342 6.691191 2.424415 5.361559 4.906403 7.042920 1.393716 2.781251 5.798819 0.000000 2.729060 4.887195 5.276724 7.843756 5.560015 4.450376 3.814272 5.919630 6.875965 2.430379 6.568429 5.277692 7.195557 2.789725 1.392172 6.130916 2.421454 0.000000 8.645848 6.239930 4.926811 1.333117 4.269174 5.061512 6.168727 2.743796 5.087496 6.351363 5.405276 2.393664 2.286107 6.553289 6.787109 1.395981 7.146025 7.367232 0.000000 1.761166 5.056350 5.339853 8.127443 5.937917 5.118494 4.310069 6.215352 7.332499 2.788962 6.449639 5.396898 7.543476 2.402934 2.397715 6.181318 1.390581 1.391642 7.522496 0.000000 7.635296 2.998370 3.202582 5.182025 2.192690 1.090390 2.202858 3.222393 2.517411 3.375934 4.396097 4.018365 4.007644 4.565063 3.749900 5.208376 5.728584 5.099546 5.659989 5.936395 0.000000 6.296350 3.191996 2.982816 4.554915 2.209080 1.088313 2.197575 2.573526 3.376742 2.588475 4.387853 2.763104 3.641655 3.657275 2.791275 3.892200 4.590599 3.934110 4.629676 4.690289 1.762511 0.000000 6.506293 2.012004 3.164741 6.909191 3.260606 2.202608 1.092924 4.567931 3.817059 2.144451 4.290376 4.973230 5.723276 3.238047 2.812457 6.323889 4.431999 4.129551 7.141228 4.775376 2.358212 2.892596 0.000000 9.712774 3.605422 2.885652 4.103442 2.196558 3.504593 4.252861 2.816478 1.091556 5.497432 2.760698 4.119679 2.867474 5.979196 6.497515 5.073492 7.277497 7.713811 5.020639 8.039803 3.597148 4.270882 4.762864 0.000000 9.118038 2.649840 2.715526 5.350018 2.156476 2.740990 3.156297 3.491825 1.091843 4.620865 3.031788 4.666669 4.012962 5.324546 5.577763 5.879862 6.697742 6.903128 6.118125 7.370351 2.580180 3.765523 3.334008 1.772057 0.000000 9.533863 3.862207 3.467163 4.180420 2.177413 2.772849 3.919763 2.886034 1.091985 5.234783 3.995345 4.234091 2.913816 6.088096 5.921528 5.205195 7.355897 7.219200 5.136309 7.837819 2.403460 3.458267 4.241678 1.767376 1.767377 0.000000 8.862860 2.560124 2.139124 5.617253 2.861738 4.005784 3.849725 3.796511 2.687521 4.871232 1.097129 4.575093 4.481687 4.886127 6.178352 5.708861 6.181952 7.255305 6.117698 7.241301 4.470363 4.871657 4.380985 2.407055 2.524594 3.764124 0.000000 8.453998 3.278646 2.063898 4.391960 2.739473 4.149144 4.303297 2.905545 3.132604 4.972437 1.091875 3.396231 3.527131 4.795174 6.209542 4.289011 5.904044 7.111496 4.687326 6.964157 4.861836 4.688944 5.151865 2.692676 3.550497 4.100951 1.788977 0.000000 7.691585 2.620735 2.074207 5.956713 3.429115 4.392408 3.892210 4.060286 3.970332 4.368303 1.090888 4.282775 5.023757 3.894190 5.742958 5.355107 4.998107 6.554024 6.074293 6.225314 5.175318 5.021754 4.623861 3.835882 3.943441 5.045294 1.779380 1.773766 0.000000 5.720784 3.598196 2.608551 3.874685 2.719637 2.994210 3.394997 2.153235 4.220430 3.145659 3.631245 1.083632 3.374325 3.171725 3.790512 2.156090 3.825113 4.360861 3.387605 4.360375 4.022738 2.598969 4.469501 4.600089 4.822959 4.718883 4.573776 3.557011 3.975610 0.000000 9.844762 5.050794 3.996652 2.048906 2.808489 3.907487 5.200265 2.161769 2.563510 6.135688 4.293843 3.382882 1.084212 6.706584 6.809819 3.799366 7.792267 7.884739 3.242872 8.313500 4.019660 4.118269 5.883994 2.359885 3.639819 2.326206 4.429552 3.799821 5.331888 4.293244 0.000000 4.878736 2.430760 2.677544 6.796252 3.918785 3.844401 2.744888 4.569484 5.093991 2.141340 3.355004 4.204534 5.931939 1.081430 3.382094 5.360402 2.148967 3.871151 6.536811 3.384840 4.794927 4.089856 3.478583 5.540474 5.001876 5.947871 4.109540 4.059054 2.927473 3.281761 6.516867 0.000000 4.868394 4.109226 4.651041 7.092471 4.474162 3.020781 2.715822 5.096309 5.519962 2.155908 6.064849 4.934930 6.249857 3.390487 1.085732 5.975227 3.866941 2.139396 6.955581 3.377839 3.317735 2.616628 2.754140 6.508385 5.483178 5.651953 6.518229 6.657524 6.357198 4.302081 6.714810 4.283389 0.000000 6.818440 6.043608 4.861070 3.369068 4.685718 5.137932 5.844733 3.399426 5.956247 5.506596 5.526510 2.156340 3.799365 5.417066 5.823520 1.083816 5.645635 6.045201 2.157039 5.948273 5.997372 4.504040 6.891748 6.083327 6.808829 6.229177 6.481314 5.008234 5.874579 2.504340 4.881846 5.544699 6.240269 0.000000 2.863258 4.836187 4.959522 8.193859 6.006255 5.686898 4.703428 6.273050 7.365764 3.407191 5.654451 5.422923 7.616351 2.157414 3.863878 6.200859 1.082651 3.399123 7.565760 2.147430 6.659629 5.518751 5.332608 7.837609 7.381444 8.111137 6.520524 6.139146 5.112013 4.352864 8.400585 2.486478 4.949543 5.939782 0.000000 2.864145 5.856842 6.247132 8.442248 6.378580 5.160167 4.680137 6.665797 7.660319 3.413710 7.580394 6.009779 7.865468 3.872185 2.158376 6.744609 3.399830 1.082484 7.934167 2.149855 5.681079 4.532555 4.881626 8.543987 7.707898 7.889786 8.248866 8.094345 7.612857 5.169650 8.552160 4.953614 2.472860 6.601716 4.288535 0.000000 9.242505 7.307076 5.981120 2.059129 5.355071 6.113417 7.220590 3.829823 6.129795 7.319548 6.395566 3.386265 3.255803 7.466028 7.678883 2.161662 7.942030 8.148707 1.086441 8.262234 6.690181 5.615865 8.197046 6.005560 7.175393 6.127094 7.118291 5.611777 7.016199 4.300554 4.103238 7.469201 7.850073 2.496664 8.300598 8.649963 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5112448 0.1819381 0.1532833 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= 9.91D-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 -1265.07436704211 -1265.07436704 1 1.260491904003e+03 -6.252377135876e+03 2.083169934551e+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 4.2938 288.75 0.0075 0.000 76 77 0.70060 -1264.91657456 2 Singlet-A 4.5817 270.61 0.0306 0.000 76 78 0.68890 76 79 0.10187 3 Singlet-A 4.6477 266.76 0.0028 0.000 76 78 -0.10015 76 79 0.68783 4 Singlet-A 4.7355 261.82 0.0033 0.000 74 77 0.69792 5 Singlet-A 4.7766 259.57 0.0032 0.000 76 80 0.69215 6 Singlet-A 5.0729 244.41 0.0000 0.000 74 78 0.18028 74 79 0.52536 74 80 -0.43079 7 Singlet-A 5.1400 241.21 0.0027 0.000 72 78 0.24704 72 79 0.12034 72 80 0.17619 75 77 0.28308 75 78 0.40991 75 79 -0.31174 75 80 -0.18573 8 Singlet-A 5.1812 239.30 0.0111 0.000 72 78 -0.10040 75 77 0.62733 75 78 -0.18115 75 79 0.14419 9 Singlet-A 5.3088 233.55 0.0009 0.000 76 81 0.68770 10 Singlet-A 5.3827 230.34 0.0323 0.000 71 77 0.10114 71 79 0.22258 71 80 -0.18312 73 77 0.59295 75 77 -0.13708 PT41375.300S Fri Nov 26 01:32:57 2021 GINC-DUBNIO PAULAPLA 26-Nov-2021 0 Electronic spectrum pyrisoxazole_RS CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.074367 RMSD=3.127e-09 PG=C01 [X(C16H17Cl1N2O1)] 0 -4.8743652666 -1.8160818384 -1.0973898846 0 1.8599530053 -1.6956393178 -0.3610161069 0 1.9281563252 -0.2788384608 -0.6881646094 0 2.1157719792 4.1836943046 0.8828730273 0 2.2029590336 0.3711431254 0.6322601 0 1.2654848848 -0.4670607873 1.5579505589 0 0.9210190822 -1.7238365025 0.7093590319 0 1.7431706318 1.8210863228 0.5172657052 0 3.6604990941 0.211253321 1.0918926082 0 -0.523750103 -1.7493757779 0.2334863504 0 2.9375383888 -0.1393816955 -1.721710538 0 0.4941871336 2.1111123619 -0.0472010005 0 2.5047148588 2.9037231659 0.9621138199 0 -0.8509053408 -1.7029704407 -1.121159406 0 -1.5561214213 -1.8286989521 1.1725543935 0 0.0784591064 3.431706508 -0.1389415567 0 -2.1814876601 -1.7227888658 -1.5354076628 0 -2.8904525073 -1.8537603837 0.7762273848 0 0.9242684155 4.4338074284 0.339767448 0 -3.1905992929 -1.7957360898 -0.5814219779 0 1.7847121353 -0.7354422188 2.4784527255 0 0.3672537115 0.0851903746 1.8274381128 0 1.1338941928 -2.6451055467 1.2574745771 0 4.3562080431 0.7714226444 0.4644422434 0 3.9329876131 -0.8453476739 1.0536154106 0 3.7808591981 0.5547346732 2.121438587 0 3.8973923582 -0.6012276079 -1.4588962537 0 3.08134688 0.9278352694 -1.9021515802 0 2.5631934592 -0.601509497 -2.6362269647 0 -0.1277142321 1.3032508843 -0.4144306309 0 3.4802798939 2.7486765962 1.4090458945 0 -0.0576745516 -1.6451274563 -1.8539151185 0 -1.322928328 -1.870894531 2.2321078116 0 -0.8817387849 3.6861461799 -0.5724601801 0 -2.4331641981 -1.6816576112 -2.5875958589 0 -3.6866248063 -1.916657626 1.5069298857 0 0.6307751236 5.4783691718 0.2840279627 Gaussian 16 26-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/gas/CONF21/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 CONF21 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 1643.6828579912 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 -0.0419277112 0.000000 6.775529 0.000000 6.986049 1.455679 0.000000 9.422355 6.014920 4.734718 0.000000 7.606850 2.318586 1.497169 3.821774 0.000000 6.824108 2.354831 2.349382 4.775797 1.561521 0.000000 6.071189 1.424112 2.248425 6.029632 2.457286 1.555072 0.000000 7.721909 3.626621 2.428367 2.419590 1.525439 2.558677 3.644079 0.000000 9.041402 2.998191 2.531759 4.267336 1.536636 2.532472 3.375745 2.568639 0.000000 4.550114 2.457308 3.003958 6.526109 3.477149 2.569027 1.521337 4.238828 4.699880 0.000000 8.014171 2.331227 1.451385 5.113525 2.518218 3.695851 3.533687 3.206706 2.926086 4.288985 0.000000 6.734026 4.056495 2.859889 2.791088 2.531612 3.133431 3.932099 1.400963 3.864263 4.002293 3.720036 0.000000 8.998274 4.829133 3.631052 1.340105 2.571735 3.640453 4.897580 1.396403 2.932929 5.599449 4.080531 2.385198 0.000000 4.025120 2.815426 3.152589 6.889858 4.086871 3.631007 2.547734 4.672541 5.377232 1.394363 4.142195 4.184482 6.068100 0.000000 4.020392 3.746880 4.243175 7.050928 4.388839 3.156588 2.522255 4.963433 5.601878 1.397831 5.605670 4.605831 6.239431 2.402969 0.000000 7.279311 5.432560 4.182245 2.400049 3.804642 4.414619 5.292367 2.407482 4.971648 5.229242 4.840678 1.387521 2.716212 5.309744 5.662485 0.000000 2.729863 4.208702 4.437565 7.694223 5.320405 4.798681 3.829429 5.672342 6.691191 2.424415 5.361559 4.906403 7.042920 1.393716 2.781251 5.798819 0.000000 2.729060 4.887195 5.276724 7.843756 5.560015 4.450376 3.814272 5.919630 6.875965 2.430379 6.568429 5.277692 7.195557 2.789725 1.392172 6.130916 2.421454 0.000000 8.645848 6.239930 4.926811 1.333117 4.269174 5.061512 6.168727 2.743796 5.087496 6.351363 5.405276 2.393664 2.286107 6.553289 6.787109 1.395981 7.146025 7.367232 0.000000 1.761166 5.056350 5.339853 8.127443 5.937917 5.118494 4.310069 6.215352 7.332499 2.788962 6.449639 5.396898 7.543476 2.402934 2.397715 6.181318 1.390581 1.391642 7.522496 0.000000 7.635296 2.998370 3.202582 5.182025 2.192690 1.090390 2.202858 3.222393 2.517411 3.375934 4.396097 4.018365 4.007644 4.565063 3.749900 5.208376 5.728584 5.099546 5.659989 5.936395 0.000000 6.296350 3.191996 2.982816 4.554915 2.209080 1.088313 2.197575 2.573526 3.376742 2.588475 4.387853 2.763104 3.641655 3.657275 2.791275 3.892200 4.590599 3.934110 4.629676 4.690289 1.762511 0.000000 6.506293 2.012004 3.164741 6.909191 3.260606 2.202608 1.092924 4.567931 3.817059 2.144451 4.290376 4.973230 5.723276 3.238047 2.812457 6.323889 4.431999 4.129551 7.141228 4.775376 2.358212 2.892596 0.000000 9.712774 3.605422 2.885652 4.103442 2.196558 3.504593 4.252861 2.816478 1.091556 5.497432 2.760698 4.119679 2.867474 5.979196 6.497515 5.073492 7.277497 7.713811 5.020639 8.039803 3.597148 4.270882 4.762864 0.000000 9.118038 2.649840 2.715526 5.350018 2.156476 2.740990 3.156297 3.491825 1.091843 4.620865 3.031788 4.666669 4.012962 5.324546 5.577763 5.879862 6.697742 6.903128 6.118125 7.370351 2.580180 3.765523 3.334008 1.772057 0.000000 9.533863 3.862207 3.467163 4.180420 2.177413 2.772849 3.919763 2.886034 1.091985 5.234783 3.995345 4.234091 2.913816 6.088096 5.921528 5.205195 7.355897 7.219200 5.136309 7.837819 2.403460 3.458267 4.241678 1.767376 1.767377 0.000000 8.862860 2.560124 2.139124 5.617253 2.861738 4.005784 3.849725 3.796511 2.687521 4.871232 1.097129 4.575093 4.481687 4.886127 6.178352 5.708861 6.181952 7.255305 6.117698 7.241301 4.470363 4.871657 4.380985 2.407055 2.524594 3.764124 0.000000 8.453998 3.278646 2.063898 4.391960 2.739473 4.149144 4.303297 2.905545 3.132604 4.972437 1.091875 3.396231 3.527131 4.795174 6.209542 4.289011 5.904044 7.111496 4.687326 6.964157 4.861836 4.688944 5.151865 2.692676 3.550497 4.100951 1.788977 0.000000 7.691585 2.620735 2.074207 5.956713 3.429115 4.392408 3.892210 4.060286 3.970332 4.368303 1.090888 4.282775 5.023757 3.894190 5.742958 5.355107 4.998107 6.554024 6.074293 6.225314 5.175318 5.021754 4.623861 3.835882 3.943441 5.045294 1.779380 1.773766 0.000000 5.720784 3.598196 2.608551 3.874685 2.719637 2.994210 3.394997 2.153235 4.220430 3.145659 3.631245 1.083632 3.374325 3.171725 3.790512 2.156090 3.825113 4.360861 3.387605 4.360375 4.022738 2.598969 4.469501 4.600089 4.822959 4.718883 4.573776 3.557011 3.975610 0.000000 9.844762 5.050794 3.996652 2.048906 2.808489 3.907487 5.200265 2.161769 2.563510 6.135688 4.293843 3.382882 1.084212 6.706584 6.809819 3.799366 7.792267 7.884739 3.242872 8.313500 4.019660 4.118269 5.883994 2.359885 3.639819 2.326206 4.429552 3.799821 5.331888 4.293244 0.000000 4.878736 2.430760 2.677544 6.796252 3.918785 3.844401 2.744888 4.569484 5.093991 2.141340 3.355004 4.204534 5.931939 1.081430 3.382094 5.360402 2.148967 3.871151 6.536811 3.384840 4.794927 4.089856 3.478583 5.540474 5.001876 5.947871 4.109540 4.059054 2.927473 3.281761 6.516867 0.000000 4.868394 4.109226 4.651041 7.092471 4.474162 3.020781 2.715822 5.096309 5.519962 2.155908 6.064849 4.934930 6.249857 3.390487 1.085732 5.975227 3.866941 2.139396 6.955581 3.377839 3.317735 2.616628 2.754140 6.508385 5.483178 5.651953 6.518229 6.657524 6.357198 4.302081 6.714810 4.283389 0.000000 6.818440 6.043608 4.861070 3.369068 4.685718 5.137932 5.844733 3.399426 5.956247 5.506596 5.526510 2.156340 3.799365 5.417066 5.823520 1.083816 5.645635 6.045201 2.157039 5.948273 5.997372 4.504040 6.891748 6.083327 6.808829 6.229177 6.481314 5.008234 5.874579 2.504340 4.881846 5.544699 6.240269 0.000000 2.863258 4.836187 4.959522 8.193859 6.006255 5.686898 4.703428 6.273050 7.365764 3.407191 5.654451 5.422923 7.616351 2.157414 3.863878 6.200859 1.082651 3.399123 7.565760 2.147430 6.659629 5.518751 5.332608 7.837609 7.381444 8.111137 6.520524 6.139146 5.112013 4.352864 8.400585 2.486478 4.949543 5.939782 0.000000 2.864145 5.856842 6.247132 8.442248 6.378580 5.160167 4.680137 6.665797 7.660319 3.413710 7.580394 6.009779 7.865468 3.872185 2.158376 6.744609 3.399830 1.082484 7.934167 2.149855 5.681079 4.532555 4.881626 8.543987 7.707898 7.889786 8.248866 8.094345 7.612857 5.169650 8.552160 4.953614 2.472860 6.601716 4.288535 0.000000 9.242505 7.307076 5.981120 2.059129 5.355071 6.113417 7.220590 3.829823 6.129795 7.319548 6.395566 3.386265 3.255803 7.466028 7.678883 2.161662 7.942030 8.148707 1.086441 8.262234 6.690181 5.615865 8.197046 6.005560 7.175393 6.127094 7.118291 5.611777 7.016199 4.300554 4.103238 7.469201 7.850073 2.496664 8.300598 8.649963 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5112448 0.1819381 0.1532833 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 -1265.07891018222 -1265.13378599042 -0.054875808205 -1265.13370042267 0.000085567750 -1265.13406862019 -0.000368197520 -1265.13410511215 -0.000036491961 -1265.13411065102 -0.000005538869 -1265.13411116504 -0.000000514020 -1265.13411119557 -0.000000030523 -1265.13411119746 -0.000000001894 -1265.13411119771 -0.000000000246 -1265.13411119786 -0.000000000155 -1265.13411119790 -0.000000000039 -1265.13411120 12 1.260229329711e+03 -6.252458001676e+03 2.083453630487e+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. PT44923.500S Fri Nov 26 02:21:21 2021 GINC-DUBNIO PAULAPLA 26-Nov-2021 0 Single Point pyrisoxazole_RS CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.1341112 RMSD=5.036e-09 Dipole=0.4906046,-0.365825,0.2934324 Quadrupole=-1.5898509,-6.3020206,7.8918715,-7.7686404,-2.3880138,-6.1237089 PG=C01 [X(C16H17Cl1N2O1)] 0 -4.8743652666 -1.8160818384 -1.0973898846 0 1.8599530053 -1.6956393178 -0.3610161069 0 1.9281563252 -0.2788384608 -0.6881646094 0 2.1157719792 4.1836943046 0.8828730273 0 2.2029590336 0.3711431254 0.6322601 0 1.2654848848 -0.4670607873 1.5579505589 0 0.9210190822 -1.7238365025 0.7093590319 0 1.7431706318 1.8210863228 0.5172657052 0 3.6604990941 0.211253321 1.0918926082 0 -0.523750103 -1.7493757779 0.2334863504 0 2.9375383888 -0.1393816955 -1.721710538 0 0.4941871336 2.1111123619 -0.0472010005 0 2.5047148588 2.9037231659 0.9621138199 0 -0.8509053408 -1.7029704407 -1.121159406 0 -1.5561214213 -1.8286989521 1.1725543935 0 0.0784591064 3.431706508 -0.1389415567 0 -2.1814876601 -1.7227888658 -1.5354076628 0 -2.8904525073 -1.8537603837 0.7762273848 0 0.9242684155 4.4338074284 0.339767448 0 -3.1905992929 -1.7957360898 -0.5814219779 0 1.7847121353 -0.7354422188 2.4784527255 0 0.3672537115 0.0851903746 1.8274381128 0 1.1338941928 -2.6451055467 1.2574745771 0 4.3562080431 0.7714226444 0.4644422434 0 3.9329876131 -0.8453476739 1.0536154106 0 3.7808591981 0.5547346732 2.121438587 0 3.8973923582 -0.6012276079 -1.4588962537 0 3.08134688 0.9278352694 -1.9021515802 0 2.5631934592 -0.601509497 -2.6362269647 0 -0.1277142321 1.3032508843 -0.4144306309 0 3.4802798939 2.7486765962 1.4090458945 0 -0.0576745516 -1.6451274563 -1.8539151185 0 -1.322928328 -1.870894531 2.2321078116 0 -0.8817387849 3.6861461799 -0.5724601801 0 -2.4331641981 -1.6816576112 -2.5875958589 0 -3.6866248063 -1.916657626 1.5069298857 0 0.6307751236 5.4783691718 0.2840279627