Gaussian 16 GINC-BELVIS25 APULGAR Optimization naproanilide CONF32 gas EM64L-G16RevC.01 29-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 77 77 586 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C19H17NO2)] C1[X(C19H17NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 274.2087999999998 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1652,-2.1971,.6555;-1.9793,-1.2343,-1.9984;-1.9517,-.576,.1907;-.5928,-2.4635,-.5056;2.6353,.3067,-.4677;3.4609,.3393,.6821;1.2165,-1.3421,.5754;1.5073,-.548,-.5013;3.1229,-.492,1.7753;2.0352,-1.3102,1.7288;-1.5721,-1.339,-.8627;-1.3642,-3.7496,-.2615;2.9621,1.1386,-1.5613;4.5848,1.1925,.7023;4.0576,1.9559,-1.5152;4.8804,1.9837,-.373;-2.8487,.4977,.2277;-2.9696,1.1736,1.4427;-3.6157,.9117,-.86;-3.8391,2.2401,1.5751;-4.4816,1.9854,-.7112;-4.6042,2.6553,.4952;.8968,-.5411,-1.3954;3.7468,-.4787,2.6606;1.7862,-1.9514,2.5643;-1.955,-3.9986,-1.1411;-2.0405,-3.6547,.5885;-.6775,-4.5723,-.0659;2.3308,1.1218,-2.4412;5.2134,1.212,1.5845;-1.4945,-.7799,1.0657;4.2959,2.587,-2.3611;5.7449,2.6335,-.3495;-2.3727,.8641,2.2934;-3.5404,.4106,-1.8107;-3.915,2.7481,2.5273;-5.071,2.2986,-1.563;-5.2851,3.4897,.5935;.0641,-2.5972,-1.3724; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5106879/Gau-24366.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5106879/" chk=/home/apulgar/almacen/pesticidas/unknown_herbicides/naproanilide/gaussian/g #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 naproanilide CONF32 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 38 39 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 4 7 11 11 17 31 11 12 39 6 8 13 9 14 8 10 23 10 24 25 26 27 28 15 29 16 30 16 32 33 18 19 20 34 21 35 22 36 22 37 38 1.412 1.3574 1.211 1.355 1.3995 1.0081 1.5334 1.5195 1.0958 1.4159 1.4156 1.4124 1.4144 1.4112 1.3692 1.4148 1.0827 1.3619 1.0831 1.0822 1.0885 1.0903 1.0893 1.3676 1.0831 1.3674 1.0834 1.408 1.0819 1.0817 1.3956 1.3938 1.3824 1.0844 1.3874 1.0773 1.387 1.0819 1.3853 1.0822 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 11 11 17 1 1 1 11 11 12 6 6 8 5 5 9 1 1 8 5 5 7 6 6 10 7 7 9 2 2 3 4 4 4 26 26 27 5 5 15 6 6 16 13 13 16 14 14 15 3 3 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 21 21 21 22 22 22 7 17 31 31 11 12 39 12 39 39 8 13 13 9 14 14 8 10 10 7 23 23 10 24 24 9 25 25 3 4 4 26 27 28 27 28 28 15 29 29 16 30 30 16 32 32 15 33 33 18 19 19 20 34 34 21 35 35 22 36 36 22 37 37 21 38 38 119.0851 129.2043 115.7105 115.0206 113.3273 107.4646 110.5919 109.509 106.7419 109.1605 119.8588 118.7069 121.4342 118.3438 119.3358 122.3204 125.185 114.4768 120.3376 120.0482 117.7176 122.2336 121.1717 119.1349 119.6923 120.239 118.8723 120.8865 125.8875 119.773 114.2578 109.832 111.4979 110.3706 108.2539 108.3308 108.4703 120.7472 119.0195 120.2332 120.7151 118.9849 120.3 120.482 119.9134 119.6046 120.012 120.2146 119.7733 116.7492 124.0507 119.199 120.7647 119.8031 119.4315 119.3167 120.7999 119.8831 120.2188 119.3793 120.4018 121.5241 118.6533 119.8226 118.9765 120.4939 120.5295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 17 17 31 31 11 11 31 31 1 1 12 12 39 39 1 1 1 11 11 11 39 39 39 8 8 13 13 6 6 13 13 6 6 8 8 5 5 14 14 5 5 9 9 1 1 10 10 1 1 8 8 6 6 24 24 5 5 29 29 6 6 30 30 13 13 32 32 3 3 19 19 3 3 18 18 17 17 34 34 17 17 35 35 18 18 36 36 19 19 37 37 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 7 7 11 11 11 11 17 17 17 17 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 8 8 8 8 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 11 12 39 8 10 2 4 2 4 18 19 18 19 2 3 2 3 2 3 26 27 28 26 27 28 26 27 28 9 14 9 14 7 23 7 23 15 29 15 29 10 24 10 24 16 30 16 30 5 23 5 23 9 25 9 25 7 25 7 25 16 32 16 32 15 33 15 33 14 33 14 33 20 34 20 34 21 35 21 35 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 38 -77.5109 161.3624 42.2997 10.0277 -170.2594 -1.4844 -178.1672 -178.3854 4.9318 -175.0028 5.3865 1.9158 -177.6949 157.9515 -25.1445 -82.0801 94.8239 35.9669 -147.1291 -179.314 60.691 -59.9372 57.1905 -62.8045 176.5673 -59.3373 -179.3323 60.0395 -0.2048 179.814 179.6976 -0.2836 -0.0629 179.651 -179.9626 -0.2487 0.3022 -179.6553 -179.797 0.2455 0.2562 179.8768 -179.7633 -0.1426 0.0428 -179.922 -179.9376 0.0977 179.983 0.2824 0.2857 -179.4149 -179.966 0.5718 -0.2379 -179.7001 -0.0393 179.412 -179.6579 -0.2066 -0.0771 179.9474 179.8799 -0.0956 0.1864 -179.9025 -179.8493 0.0618 -0.1713 179.9172 179.8042 -0.1073 -179.5026 0.7879 0.128 -179.5815 179.5948 -0.5968 -0.0071 179.8014 -0.1261 -179.9996 179.5845 -0.289 -0.1178 179.9219 -179.928 0.1117 0.0022 -179.9417 179.8743 -0.0696 0.1205 -179.9356 -179.9197 0.0242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 608 A 586 A 928 608 1659.8243427231 39 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= 586 RedAO= T EigKep= 1.50D-06 NBF= 586 NBsUse= 582 1.00D-06 EigRej= 9.95D-07 NBFU= 582 Berny optimization. local minimum Step number 13 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00355 0.00485 0.00842 0.01894 0.01904 0.01911 0.01974 0.02023 0.02085 0.02103 0.02124 0.02150 0.02165 0.02210 0.02222 0.02230 0.02234 0.02248 0.02249 0.02254 0.02267 0.02272 0.02273 0.02280 0.02293 0.02295 0.02306 0.02376 0.02399 0.02863 0.03734 0.05305 0.05795 0.05839 0.06291 0.07841 0.14736 0.15828 0.15990 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16020 0.16026 0.16088 0.16108 0.16539 0.18546 0.20860 0.21908 0.22000 0.22008 0.22313 0.22470 0.22854 0.23467 0.23692 0.24295 0.24495 0.24850 0.25285 0.27001 0.30010 0.31078 0.33770 0.34595 0.34837 0.34964 0.35114 0.35521 0.35596 0.35622 0.35641 0.35660 0.35739 0.35761 0.35773 0.35796 0.35815 0.35915 0.36278 0.37699 0.38742 0.40566 0.41307 0.41982 0.43147 0.43256 0.43498 0.43635 0.43946 0.45095 0.46466 0.47063 0.47827 0.48302 0.49218 0.49565 0.50323 0.50836 0.51238 0.53462 0.56630 0.57860 1.04446 -1.25057739e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 2.70777 2.60188 2.30455 2.57728 2.66675 1.91102 2.91267 2.87975 2.06687 2.70062 2.68677 2.68147 2.68572 2.67876 2.59996 2.68042 2.04524 2.58778 2.05017 2.04720 2.06180 2.06438 2.06218 2.59943 2.05025 2.59931 2.05073 2.67219 2.04887 2.04838 2.64954 2.64659 2.62596 2.05179 2.63389 2.03888 2.63569 2.04859 2.63241 2.04900 2.04773 2.07905 2.25636 2.00029 2.02313 1.97551 1.86545 1.92206 1.92175 1.85809 1.92153 2.08788 2.07144 2.12385 2.06669 2.08008 2.13641 2.18368 1.99273 2.10662 2.09419 2.06346 2.12544 2.11431 2.07630 2.09256 2.09666 2.06288 2.12362 2.20133 2.08954 1.99148 1.91313 1.92650 1.91716 1.90177 1.90738 1.89765 2.10787 2.07499 2.10033 2.10831 2.07349 2.10138 2.10321 2.09279 2.08718 2.09546 2.09812 2.08960 2.04542 2.15030 2.08745 2.10134 2.08915 2.09268 2.08182 2.09016 2.11119 2.09872 2.08499 2.09947 2.11627 2.07395 2.09297 2.08076 2.10024 2.10218 -1.32330 2.84124 0.75419 0.14587 -3.01436 -0.05614 3.12991 -3.10444 0.08161 -3.01998 0.12644 0.02732 -3.10945 2.78308 -0.39986 -1.41347 1.68678 0.66908 -2.51386 3.11889 1.02402 -1.06832 0.96656 -1.12831 3.06253 -1.07690 3.11141 1.01907 -0.00040 -3.13919 3.13511 -0.00368 -0.00255 3.12506 -3.13787 -0.01026 0.00299 -3.13729 3.13837 -0.00192 0.00141 3.13952 3.14010 -0.00497 0.00187 -3.14042 -3.13680 0.00409 3.12633 -0.00077 0.00451 -3.12259 -3.12738 0.02127 -0.00351 -3.13805 0.00049 3.13477 -3.13760 -0.00332 -0.00043 -3.14127 3.13984 -0.00100 0.00072 3.14123 -3.14016 0.00035 -0.00147 3.14120 3.13937 -0.00115 -3.13519 0.01043 0.00176 -3.13580 3.13686 -0.00872 0.00021 3.13781 -0.00228 -3.14085 3.13528 -0.00330 -0.00169 3.14049 -3.13925 0.00293 0.00080 -3.13998 3.13935 -0.00143 0.00119 -3.14121 -3.14099 -0.00021 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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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0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00009 -0.00012 -0.00010 0.00020 0.00017 0.00010 0.00006 -0.00007 -0.00010 0.00003 0.00004 0.00020 0.00021 0.00008 0.00011 0.00010 0.00012 0.00010 0.00012 -0.00008 -0.00007 -0.00007 -0.00009 -0.00009 -0.00009 -0.00010 -0.00010 -0.00010 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 2.70779 2.60189 2.30456 2.57727 2.66675 1.91102 2.91266 2.87975 2.06686 2.70063 2.68678 2.68147 2.68572 2.67877 2.59995 2.68042 2.04524 2.58778 2.05017 2.04720 2.06180 2.06438 2.06218 2.59944 2.05025 2.59931 2.05073 2.67219 2.04887 2.04838 2.64953 2.64660 2.62597 2.05179 2.63389 2.03888 2.63569 2.04859 2.63242 2.04900 2.04774 2.07904 2.25636 2.00030 2.02313 1.97551 1.86546 1.92204 1.92176 1.85810 1.92152 2.08788 2.07144 2.12385 2.06669 2.08008 2.13641 2.18367 1.99273 2.10663 2.09419 2.06346 2.12545 2.11431 2.07630 2.09256 2.09666 2.06288 2.12362 2.20132 2.08952 1.99151 1.91314 1.92650 1.91717 1.90177 1.90738 1.89765 2.10787 2.07499 2.10032 2.10831 2.07349 2.10138 2.10321 2.09279 2.08718 2.09546 2.09812 2.08961 2.04542 2.15030 2.08745 2.10134 2.08915 2.09268 2.08183 2.09016 2.11119 2.09872 2.08499 2.09948 2.11627 2.07395 2.09297 2.08076 2.10025 2.10218 -1.32339 2.84112 0.75409 0.14607 -3.01419 -0.05604 3.12998 -3.10452 0.08150 -3.01994 0.12648 0.02752 -3.10924 2.78316 -0.39975 -1.41337 1.68691 0.66917 -2.51374 3.11882 1.02395 -1.06839 0.96647 -1.12840 3.06245 -1.07700 3.11131 1.01898 -0.00040 -3.13919 3.13511 -0.00368 -0.00256 3.12505 -3.13788 -0.01027 0.00300 -3.13729 3.13838 -0.00191 0.00141 3.13953 3.14011 -0.00497 0.00187 -3.14042 -3.13680 0.00409 3.12632 -0.00078 0.00453 -3.12256 -3.12737 0.02129 -0.00353 -3.13806 0.00049 3.13477 -3.13759 -0.00331 -0.00043 -3.14127 3.13984 -0.00100 0.00072 3.14123 -3.14016 0.00035 -0.00147 3.14120 3.13937 -0.00115 -3.13517 0.01045 0.00177 -3.13579 3.13685 -0.00873 0.00020 3.13780 -0.00228 -3.14086 3.13527 -0.00330 -0.00169 3.14049 -3.13924 0.00294 0.00080 -3.13998 3.13935 -0.00143 0.00119 -3.14121 -3.14099 -0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000001 0.000680 0.000184 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.691944e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 4 7 11 11 17 31 11 12 39 6 8 13 9 14 8 10 23 10 24 25 26 27 28 15 29 16 30 16 32 33 18 19 20 34 21 35 22 36 22 37 38 1.4329 1.3769 1.2195 1.3638 1.4112 1.0113 1.5413 1.5239 1.0937 1.4291 1.4218 1.419 1.4212 1.4175 1.3758 1.4184 1.0823 1.3694 1.0849 1.0833 1.0911 1.0924 1.0913 1.3756 1.0849 1.3755 1.0852 1.4141 1.0842 1.084 1.4021 1.4005 1.3896 1.0858 1.3938 1.0789 1.3947 1.0841 1.393 1.0843 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 11 11 17 1 1 1 11 11 12 6 6 8 5 5 9 1 1 8 5 5 7 6 6 10 7 7 9 2 2 3 4 4 4 26 26 27 5 5 15 6 6 16 13 13 16 14 14 15 3 3 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 21 21 21 22 22 22 7 17 31 31 11 12 39 12 39 39 8 13 13 9 14 14 8 10 10 7 23 23 10 24 24 9 25 25 3 4 4 26 27 28 27 28 28 15 29 29 16 30 30 16 32 32 15 33 33 18 19 19 20 34 34 21 35 35 22 36 36 22 37 37 21 38 38 119.121 129.2799 114.6081 115.9169 113.1882 106.8824 110.1258 110.1083 106.4607 110.0955 119.6266 118.6847 121.6878 118.4127 119.1797 122.4074 125.1158 114.1751 120.7005 119.9885 118.2276 121.7789 121.1413 118.9633 119.8951 120.1299 118.1942 121.6746 126.1267 119.7216 114.1037 109.6142 110.3806 109.8454 108.9634 109.285 108.7275 120.772 118.8881 120.3399 120.7974 118.8025 120.4002 120.5051 119.9082 119.5866 120.0608 120.2136 119.7255 117.1938 123.2034 119.6022 120.3981 119.6996 119.9019 119.2798 119.7574 120.9624 120.2476 119.4611 120.291 121.2533 118.8284 119.9183 119.2189 120.3351 120.446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 4 4 17 17 31 31 11 11 31 31 1 1 12 12 39 39 1 1 1 11 11 11 39 39 39 8 8 13 13 6 6 13 13 6 6 8 8 5 5 14 14 5 5 9 9 1 1 10 10 1 1 8 8 6 6 24 24 5 5 29 29 6 6 30 30 13 13 32 32 3 3 19 19 3 3 18 18 17 17 34 34 17 17 35 35 18 18 36 36 19 19 37 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 4 4 7 7 11 11 11 11 17 17 17 17 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 8 8 8 8 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 11 12 39 8 10 2 4 2 4 18 19 18 19 2 3 2 3 2 3 26 27 28 26 27 28 26 27 28 9 14 9 14 7 23 7 23 15 29 15 29 10 24 10 24 16 30 16 30 5 23 5 23 9 25 9 25 7 25 7 25 16 32 16 32 15 33 15 33 14 33 14 33 20 34 20 34 21 35 21 35 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 -75.8192 162.791 43.2117 8.3575 -172.7102 -3.2163 179.3309 -177.8715 4.6757 -173.0318 7.2446 1.5653 -178.1583 159.4589 -22.9101 -80.9856 96.6454 38.3354 -144.0336 178.6993 58.6721 -61.2102 55.3797 -64.6475 175.4702 -61.7018 178.2709 58.3886 -0.0227 -179.8622 179.6288 -0.2107 -0.146 179.053 -179.7866 -0.5877 0.1714 -179.7537 179.8154 -0.1098 0.0806 179.8813 179.9146 -0.2847 0.1072 -179.9329 -179.7256 0.2343 179.1256 -0.0442 0.2584 -178.9114 -179.1856 1.2189 -0.2013 -179.7968 0.0279 179.6089 -179.771 -0.19 -0.0247 -179.9815 179.8993 -0.0574 0.041 179.9793 -179.9182 0.0201 -0.0841 179.9773 179.8727 -0.0658 -179.6329 0.5978 0.101 -179.6683 179.729 -0.4995 0.0118 179.7833 -0.1305 -179.9577 179.6384 -0.1889 -0.0969 179.9369 -179.8656 0.1682 0.0459 -179.9077 179.8717 -0.0818 0.0684 -179.9781 -179.9657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0362854794 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 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4.696845 7.725729 7.101269 8.338583 0.000000 C19H17NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.198,2.2521,.6961;2.0423,1.37,-1.9529;1.9081,.6121,.2187;.5943,2.5529,-.4594;-2.5977,-.3171,-.5223;-3.4223,-.4197,.6404;-1.2389,1.3583,.5806;-1.5001,.5866,-.5281;-3.1122,.3945,1.7633;-2.0515,1.2602,1.739;1.5872,1.4315,-.8232;1.3482,3.842,-.1557;-2.8972,-1.1332,-1.6439;-4.5123,-1.3259,.6369;-3.9617,-2.0039,-1.6164;-4.779,-2.1025,-.4667;2.7644,-.5094,.2425;2.7984,-1.2647,1.4232;3.5673,-.8843,-.842;3.6239,-2.3781,1.5221;4.3879,-2.0051,-.7273;4.4252,-2.7565,.4451;-.8812,.6347,-1.4147;-3.7335,.3252,2.65;-1.8111,1.8893,2.5876;1.9864,4.101,-1.0018;1.9705,3.7183,.7336;.6395,4.6524,.0226;-2.2709,-1.0609,-2.5268;-5.1351,-1.3981,1.5226;1.3997,.7981,1.0729;-4.1777,-2.6211,-2.4812;-5.6148,-2.7926,-.4589;2.1726,-.9786,2.2631;3.5405,-.3069,-1.7531;3.6377,-2.9516,2.442;5.0057,-2.2894,-1.5718;5.0683,-3.6254,.5201;-.0503,2.6913,-1.332; 0.3893624 0.1723316 0.1442410 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= 604 604 604 604 604 MxSgAt= 39 MxSgA2= 39. 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= 586 RedAO= T EigKep= 1.10D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 8.59D-07 NBFU= 583 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= 604 604 604 604 604 MxSgAt= 39 MxSgA2= 39. 1 -3.13284433e-01 1.60153208e-02 9.18219690e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004247920 -0.006839951 0.009394745 -0.004837151 0.001560166 -0.013833618 0.000759107 0.000038027 0.004252755 -0.002940856 -0.004519794 -0.008105309 -0.002812231 -0.000181535 -0.004030387 0.002751500 0.000090454 0.004223506 0.006606884 0.003409276 0.002024993 -0.002136835 0.001325910 -0.005797187 0.003266348 0.000546162 0.003879392 -0.001841956 -0.002836359 0.003794463 0.004252779 -0.003808990 0.004213248 -0.002162769 -0.004203946 -0.000086556 -0.003489166 -0.000467911 -0.004050907 0.002508321 -0.000566489 0.004615209 0.002621078 0.003765807 -0.003370212 0.003932399 0.003925999 -0.001486753 -0.001296557 0.001948578 0.000495069 0.002604906 -0.000538743 0.005105660 -0.000613156 -0.001701521 -0.005814167 -0.000221385 0.002366249 0.004958064 -0.003173415 0.001718067 -0.004327552 -0.003334023 0.004055121 0.000331288 -0.000583649 -0.000491082 0.000618088 0.000996056 0.000273706 0.000947389 -0.001461506 -0.001071220 -0.000117817 -0.001052215 0.000517640 -0.001945177 -0.000130719 0.001377703 0.001764987 0.001944373 -0.000366064 0.000724929 -0.000913496 -0.000232488 -0.001034898 0.000562930 -0.000233703 0.001230309 0.002579365 -0.002038757 0.001272667 0.000430044 0.001018415 -0.001287155 0.001271685 0.001051634 -0.000064089 0.000854833 -0.000804975 0.000700315 0.001514761 -0.001796582 -0.000166861 -0.000174897 0.000842170 0.001376170 -0.000888249 0.000439453 -0.001291149 -0.000952803 0.001214469 0.000166869 -0.000192416 0.001215102 0.000719679 0.013833618 0.003073014 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -939.773116840743 -939.773118919632 -0.000002078888 -939.773118889548 0.000000030084 -939.773118949103 -0.000000059556 -939.773118950731 -0.000000001628 -939.773118951439 -0.000000000708 -939.773118951247 0.000000000191 -939.773118951335 -0.000000000088 -939.773118951 8 9.357239591118e+02 -5.499156161684e+03 1.967321748995e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774117838 LenY= 3773747566 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) PT84157S 2023-05-29T21:02:21.000 Mulliken charges: 1 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 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.010431 -0.264655 0.137346 -0.321828 0.038231 0.586627 -0.379240 0.072899 0.014280 -0.094671 0.135141 -0.528606 -0.349555 -0.202980 -0.334613 -0.275239 -0.349844 -0.190333 0.691985 -0.273125 -0.489291 -0.072578 0.131937 0.121491 0.124649 0.176321 0.155719 0.160792 0.119923 0.117451 0.262313 0.125497 0.123836 0.101716 0.164187 0.124489 0.127152 0.123378 0.199629 -0.00000 -19.17386 -19.10698 -14.36559 -10.28945 -10.25439 -10.24940 -10.23104 -10.19584 -10.19097 -10.18985 -10.18659 -10.18474 -10.18378 -10.18334 -10.18308 -10.18203 -10.18093 -10.18087 -10.18031 -10.18018 -10.17672 -10.17524 -1.09066 -1.05716 -0.95836 -0.88661 -0.85980 -0.83711 -0.79957 -0.78536 -0.75848 -0.75581 -0.74549 -0.72924 -0.67815 -0.65088 -0.63203 -0.62656 -0.61821 -0.60805 -0.57789 -0.56155 -0.55389 -0.52943 -0.52217 -0.51253 -0.49117 -0.47448 -0.46707 -0.46108 -0.45707 -0.45095 -0.44451 -0.43992 -0.43287 -0.42704 -0.42627 -0.42067 -0.41178 -0.40816 -0.39582 -0.38818 -0.37896 -0.37641 -0.37242 -0.36407 -0.35676 -0.35294 -0.34251 -0.32338 -0.32031 -0.29686 -0.27087 -0.26345 -0.24601 -0.23576 -0.22447 -0.05322 -0.03293 -0.02328 -0.02074 -0.00481 0.00122 0.00578 0.00941 0.01014 0.01810 0.02218 0.02454 0.03182 0.03250 0.03764 0.04432 0.04684 0.05133 0.05232 0.05315 0.06116 0.06489 0.06748 0.07220 0.07477 0.07711 0.07900 0.08274 0.08833 0.09169 0.09411 0.09959 0.10197 0.10412 0.10653 0.11287 0.11582 0.12124 0.12700 0.12973 0.13053 0.13423 0.13547 0.13966 0.14331 0.14401 0.14616 0.15540 0.15832 0.16050 0.16532 0.16672 0.17026 0.17155 0.17465 0.17748 0.17799 0.18166 0.18455 0.18802 0.19102 0.19205 0.19537 0.19691 0.19949 0.20098 0.20293 0.20475 0.20689 0.20796 0.21179 0.21700 0.22043 0.22215 0.22292 0.22606 0.22793 0.23121 0.23452 0.23803 0.23879 0.24112 0.24407 0.24761 0.25105 0.25307 0.25608 0.25865 0.26491 0.26729 0.26943 0.27825 0.27982 0.28248 0.28510 0.28809 0.29141 0.29194 0.29713 0.29868 0.30354 0.30706 0.30849 0.31209 0.31461 0.32247 0.32304 0.32783 0.33225 0.33620 0.33941 0.34697 0.34966 0.35193 0.35933 0.36618 0.36733 0.37292 0.38356 0.39231 0.39960 0.40431 0.40655 0.42155 0.42909 0.45299 0.45812 0.46730 0.47482 0.48020 0.49011 0.49427 0.50077 0.50706 0.51883 0.52482 0.52754 0.53187 0.53811 0.53958 0.54120 0.54642 0.54821 0.55004 0.55591 0.55774 0.56513 0.57080 0.57673 0.57839 0.58150 0.58915 0.59045 0.59869 0.60548 0.61154 0.61300 0.62056 0.62720 0.63242 0.63708 0.64223 0.65222 0.65592 0.65930 0.66898 0.67660 0.67920 0.68638 0.69223 0.69746 0.69992 0.70143 0.70781 0.70990 0.71348 0.71835 0.71878 0.72472 0.73249 0.73830 0.73972 0.74655 0.74761 0.74906 0.76321 0.76547 0.77085 0.77683 0.79079 0.79719 0.81229 0.82093 0.82203 0.83026 0.83712 0.84157 0.84592 0.85569 0.85899 0.86421 0.86973 0.87813 0.88838 0.89800 0.90742 0.91389 0.91911 0.92164 0.92670 0.92925 0.94077 0.94347 0.95049 0.97166 0.97881 0.99172 0.99474 1.00617 1.01146 1.02264 1.02650 1.03692 1.04184 1.04695 1.05252 1.05890 1.07125 1.07707 1.07759 1.09067 1.10110 1.10564 1.11575 1.11948 1.13043 1.13680 1.13809 1.14298 1.15242 1.16184 1.18805 1.20375 1.21646 1.23801 1.24846 1.27936 1.28007 1.31997 1.32360 1.32923 1.33655 1.33868 1.34807 1.35547 1.38228 1.41347 1.42345 1.46857 1.47260 1.48418 1.48911 1.49015 1.49766 1.50398 1.51261 1.51455 1.51817 1.52343 1.53272 1.54579 1.55120 1.55894 1.56411 1.56461 1.56911 1.56983 1.57512 1.59096 1.59256 1.60068 1.60360 1.61093 1.62884 1.65069 1.65230 1.65646 1.66579 1.66870 1.68266 1.69271 1.69504 1.70894 1.72948 1.73892 1.74004 1.74116 1.75243 1.75750 1.77228 1.77491 1.78192 1.79290 1.80253 1.81759 1.82445 1.83338 1.85127 1.85548 1.86614 1.87911 1.88350 1.89697 1.90272 1.90638 1.91458 1.91716 1.92283 1.93042 1.94302 1.94692 1.94819 1.95862 1.96823 1.96874 1.97186 1.98213 1.99413 2.01050 2.01489 2.02148 2.02482 2.03606 2.04946 2.06560 2.07749 2.08062 2.09919 2.10294 2.11140 2.13557 2.14666 2.16217 2.16788 2.18918 2.19643 2.22161 2.24162 2.25406 2.26877 2.29056 2.31640 2.34030 2.35283 2.36193 2.37907 2.39222 2.39976 2.40354 2.40957 2.41935 2.42464 2.45419 2.45734 2.46605 2.47788 2.48599 2.50519 2.54530 2.55268 2.56821 2.57750 2.59005 2.62394 2.63315 2.64526 2.65123 2.66055 2.67406 2.68471 2.69274 2.69310 2.69617 2.69736 2.71304 2.72013 2.72444 2.73065 2.74476 2.75508 2.75637 2.75983 2.76136 2.76987 2.77183 2.78320 2.78327 2.79751 2.79913 2.80207 2.80983 2.82196 2.83492 2.84317 2.84947 2.85210 2.87845 2.88937 2.90145 2.90453 2.91034 2.91750 2.93107 2.93411 2.93680 2.94195 2.96370 2.98084 3.03067 3.05303 3.05958 3.06743 3.07967 3.08265 3.10461 3.11096 3.16238 3.17926 3.19784 3.21080 3.23653 3.25689 3.31650 3.33729 3.34472 3.35307 3.36824 3.37311 3.38436 3.39165 3.44246 3.45786 3.47022 3.49031 3.52405 3.53487 3.54197 3.56503 3.61108 3.62613 3.64655 3.67564 3.69105 3.74301 3.80376 3.81733 3.89435 3.93016 3.94975 3.99289 4.03306 4.03549 4.04985 4.06008 4.06708 4.14430 4.15262 4.17215 4.19566 4.20905 4.22856 4.28160 4.41872 4.82232 4.83560 4.84627 4.85148 5.05368 5.11995 5.15140 5.29873 5.43562 5.77812 5.86678 23.56122 23.62178 23.79560 23.81225 23.90051 23.91131 23.94442 23.95253 23.95513 23.96390 23.97758 24.00751 24.06584 24.09932 24.11558 24.12092 24.18438 24.19071 24.19415 35.63424 49.96363 50.04004 1-A. Mulliken charges: 1 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 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.030664 -0.268738 0.121901 -0.336008 -0.081615 0.457771 -0.290594 0.028694 0.123858 -0.137572 0.120047 -0.507908 -0.272042 -0.220607 -0.268666 -0.253395 -0.305196 -0.207110 0.717266 -0.282950 -0.522118 -0.081466 0.132562 0.123411 0.128235 0.178121 0.159385 0.162057 0.121878 0.119310 0.265447 0.127389 0.126131 0.105311 0.166821 0.126213 0.129049 0.124866 0.200927 -0.00000 -3.89291474e-01 -5.25334389e-02 8.97652668e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9895 -0.1335 2.2816 2.4905 -127.5303 -123.3677 -126.0763 0.2104 1.6900 2.7577 -1.8722 2.2904 -0.4182 0.2104 1.6900 2.7577 -12.4820 35.8636 18.2571 19.6261 -52.0572 13.1183 -15.3917 -11.1561 -3.9387 -3.0762 -7103.4150 -2613.2373 -1119.4788 57.1711 -179.1740 7.7320 -30.6456 -1.0658 37.9732 -1480.3295 -1322.9085 -621.2431 48.5664 48.0363 -22.7622 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -939.773119 7.716E-9 3.143E-6 -1.3586814,1.8288,-0.4701186,0.2304189,-1.2684293,-1.9763666 C01 [X(C19H17N1O2)] 0.3779056 0.0230987 0.9037377 0.000002657 0.000007373 0.000008936 -0.000003735 -0.000000043 -0.000011490 0.000001354 -0.000000977 -0.000005211 -0.000009884 -0.000002864 -0.000011409 0.000003563 0.000002474 0.000001314 -0.000000945 0.000000868 -0.000002724 0.000000513 -0.000004878 -0.000004274 -0.000004592 -0.000002650 0.000002207 -0.000000064 -0.000001436 0.000002768 0.000001090 0.000000269 0.000000715 0.000006101 0.000000312 0.000017556 0.000004557 0.000002231 -0.000000414 -0.000001770 -0.000001097 -0.000000915 0.000001115 0.000000022 0.000001469 0.000000110 0.000000931 -0.000001677 0.000001127 0.000000696 0.000000770 0.000002860 -0.000001145 0.000002279 0.000000902 -0.000001459 -0.000002705 -0.000002003 0.000000881 -0.000000075 -0.000001008 0.000001810 0.000001114 -0.000000052 -0.000002323 -0.000003746 -0.000000682 0.000002245 0.000002463 -0.000000055 0.000000922 -0.000000892 -0.000000199 -0.000000247 0.000000495 0.000000543 0.000000185 0.000000885 -0.000001663 -0.000001049 -0.000000944 0.000000224 0.000000181 0.000001029 -0.000000282 -0.000001621 -0.000001012 -0.000000236 0.000000316 -0.000000615 0.000000110 0.000000106 0.000000564 -0.000001577 -0.000000261 0.000002153 -0.000000282 -0.000000034 -0.000000342 0.000000374 0.000000014 0.000000415 0.000000495 0.000000199 0.000001247 -0.000000476 0.000000446 -0.000000838 0.000000586 -0.000000740 0.000000490 -0.000000302 0.000000212 -0.000000521 -0.000000386 0.000000204 -0.000000878 0.000001912 -0.000000075 0.000001812 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1597,-2.2912,.6362;-2.0443,-1.3195,-2.0119;-1.9359,-.6308,.1841;-.6185,-2.5531,-.5381;2.5812,.3082,-.4699;3.3911,.3716,.7058;1.2042,-1.3972,.5622;1.4815,-.5917,-.5182;3.0647,-.4766,1.7984;2.0022,-1.338,1.7334;-1.6038,-1.418,-.879;-1.3794,-3.8489,-.2848;2.8971,1.1582,-1.5613;4.4834,1.2744,.7447;3.9634,2.0246,-1.4929;4.7662,2.0845,-.3303;-2.7897,.4918,.2323;-2.8369,1.2096,1.4358;-3.5777,.9031,-.8499;-3.6608,2.3218,1.5592;-4.3968,2.0221,-.7104;-4.4473,2.7363,.4845;.874,-.6101,-1.4136;3.6748,-.4371,2.6947;1.7494,-1.9928,2.5586;-2.0074,-4.0793,-1.1467;-2.0127,-3.7515,.6;-.6751,-4.6666,-.1232;2.282,1.1156,-2.454;5.095,1.3167,1.6402;-1.439,-.8452,1.0384;4.192,2.6681,-2.335;5.6035,2.7716,-.2902;-2.2226,.8954,2.2741;-3.5407,.3546,-1.7783;-3.685,2.8661,2.4965;-5.0031,2.3347,-1.5532;-5.0891,3.6043,.5788;.0369,-2.6658,-1.4064; Gaussian 16 GINC-BELVIS25 APULGAR Optimization naproanilide CONF32 gas EM64L-G16RevC.01 111 C1[X(C19H17NO2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1597,-2.2912,.6362;-2.0443,-1.3195,-2.0119;-1.9359,-.6308,.1841;-.6185,-2.5531,-.5381;2.5812,.3082,-.4699;3.3911,.3716,.7058;1.2042,-1.3972,.5622;1.4815,-.5917,-.5182;3.0647,-.4766,1.7984;2.0022,-1.338,1.7334;-1.6038,-1.418,-.879;-1.3794,-3.8489,-.2848;2.8971,1.1582,-1.5613;4.4834,1.2744,.7447;3.9634,2.0246,-1.4929;4.7661,2.0845,-.3303;-2.7897,.4918,.2323;-2.8369,1.2096,1.4358;-3.5777,.9031,-.8499;-3.6608,2.3218,1.5592;-4.3968,2.0221,-.7104;-4.4473,2.7363,.4845;.874,-.6101,-1.4136;3.6748,-.4371,2.6947;1.7494,-1.9928,2.5586;-2.0074,-4.0793,-1.1467;-2.0127,-3.7515,.6;-.6751,-4.6666,-.1232;2.282,1.1156,-2.454;5.095,1.3167,1.6402;-1.439,-.8452,1.0384;4.192,2.6681,-2.335;5.6035,2.7716,-.2902;-2.2226,.8954,2.2741;-3.5407,.3546,-1.7783;-3.685,2.8661,2.4965;-5.0031,2.3347,-1.5532;-5.0891,3.6043,.5788;.0369,-2.6658,-1.4064; Optimization naproanilide CONF32 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 38 39 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/apulgar/almacen/pesticidas/unknown_herbicides/naproanilide/gaussian/gas/CONF32/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 4 7 11 11 17 31 11 12 39 6 8 13 9 14 8 10 23 10 24 25 26 27 28 15 29 16 30 16 32 33 18 19 20 34 21 35 22 36 22 37 38 1.4329 1.3769 1.2195 1.3638 1.4112 1.0113 1.5413 1.5239 1.0937 1.4291 1.4218 1.419 1.4212 1.4175 1.3758 1.4184 1.0823 1.3694 1.0849 1.0833 1.0911 1.0924 1.0913 1.3756 1.0849 1.3755 1.0852 1.4141 1.0842 1.084 1.4021 1.4005 1.3896 1.0858 1.3938 1.0789 1.3947 1.0841 1.393 1.0843 1.0836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 11 11 17 1 1 1 11 11 12 6 6 8 5 5 9 1 1 8 5 5 7 6 6 10 7 7 9 2 2 3 4 4 4 26 26 27 5 5 15 6 6 16 13 13 16 14 14 15 3 3 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 21 21 21 22 22 22 7 17 31 31 11 12 39 12 39 39 8 13 13 9 14 14 8 10 10 7 23 23 10 24 24 9 25 25 3 4 4 26 27 28 27 28 28 15 29 29 16 30 30 16 32 32 15 33 33 18 19 19 20 34 34 21 35 35 22 36 36 22 37 37 21 38 38 119.121 129.2799 114.6081 115.9169 113.1882 106.8824 110.1258 110.1083 106.4607 110.0955 119.6266 118.6847 121.6878 118.4127 119.1797 122.4074 125.1158 114.1751 120.7005 119.9885 118.2276 121.7789 121.1413 118.9633 119.8951 120.1299 118.1942 121.6746 126.1267 119.7216 114.1037 109.6142 110.3806 109.8454 108.9634 109.285 108.7275 120.772 118.8881 120.3399 120.7974 118.8025 120.4002 120.5051 119.9082 119.5866 120.0608 120.2136 119.7255 117.1938 123.2034 119.6022 120.3981 119.6996 119.9019 119.2798 119.7574 120.9624 120.2476 119.4611 120.291 121.2533 118.8284 119.9183 119.2189 120.3351 120.446 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 4 4 17 17 31 31 11 11 31 31 1 1 12 12 39 39 1 1 1 11 11 11 39 39 39 8 8 13 13 6 6 13 13 6 6 8 8 5 5 14 14 5 5 9 9 1 1 10 10 1 1 8 8 6 6 24 24 5 5 29 29 6 6 30 30 13 13 32 32 3 3 19 19 3 3 18 18 17 17 34 34 17 17 35 35 18 18 36 36 19 19 37 37 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 7 7 11 11 11 11 17 17 17 17 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 8 8 8 8 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 11 12 39 8 10 2 4 2 4 18 19 18 19 2 3 2 3 2 3 26 27 28 26 27 28 26 27 28 9 14 9 14 7 23 7 23 15 29 15 29 10 24 10 24 16 30 16 30 5 23 5 23 9 25 9 25 7 25 7 25 16 32 16 32 15 33 15 33 14 33 14 33 20 34 20 34 21 35 21 35 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 38 -75.8192 162.791 43.2117 8.3575 -172.7102 -3.2163 179.3309 -177.8715 4.6757 -173.0318 7.2446 1.5653 -178.1583 159.4589 -22.9101 -80.9856 96.6454 38.3354 -144.0336 178.6993 58.6721 -61.2102 55.3797 -64.6475 175.4702 -61.7018 178.2709 58.3886 -0.0227 -179.8622 179.6288 -0.2107 -0.146 179.053 -179.7866 -0.5877 0.1714 -179.7537 179.8154 -0.1098 0.0806 179.8813 179.9146 -0.2847 0.1072 -179.9329 -179.7256 0.2343 179.1256 -0.0442 0.2584 -178.9114 -179.1856 1.2189 -0.2013 -179.7968 0.0279 179.6089 -179.771 -0.19 -0.0247 -179.9815 179.8993 -0.0574 0.041 179.9793 -179.9182 0.0201 -0.0841 179.9773 179.8727 -0.0658 -179.6329 0.5978 0.101 -179.6683 179.729 -0.4995 0.0118 179.7833 -0.1305 -179.9577 179.6384 -0.1889 -0.0969 179.9369 -179.8656 0.1682 0.0459 -179.9077 179.8717 -0.0818 0.0684 -179.9781 -179.9657 -0.0122 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00202 0.00232 0.00279 0.00607 0.00747 0.01382 0.01440 0.01541 0.01579 0.01658 0.01696 0.01735 0.01840 0.01898 0.01944 0.02075 0.02214 0.02240 0.02277 0.02308 0.02353 0.02434 0.02440 0.02576 0.02596 0.02727 0.02787 0.02789 0.02807 0.02887 0.03104 0.03739 0.04398 0.04527 0.04851 0.06222 0.06929 0.10997 0.10999 0.11183 0.11515 0.11601 0.11850 0.11984 0.12101 0.12218 0.12267 0.12441 0.12611 0.12639 0.13058 0.13261 0.14799 0.17353 0.17611 0.17759 0.18453 0.18803 0.19062 0.19202 0.19353 0.19402 0.19752 0.20236 0.20497 0.20901 0.21507 0.23050 0.25764 0.27217 0.27328 0.29134 0.31137 0.31604 0.32472 0.33623 0.33843 0.34010 0.34524 0.34569 0.34785 0.35221 0.35325 0.35404 0.35487 0.35565 0.35616 0.35695 0.35754 0.35887 0.35947 0.36346 0.36532 0.38183 0.39289 0.39959 0.40549 0.41325 0.42589 0.43038 0.45125 0.45952 0.46238 0.46532 0.47993 0.49751 0.50045 0.50579 0.53886 0.54516 0.80215 Angle between quadratic step and forces= 75.54 degrees. 1 2 0.00050388 0.00000012 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 2.70777 2.60188 2.30455 2.57728 2.66675 1.91102 2.91267 2.87975 2.06687 2.70062 2.68677 2.68147 2.68572 2.67876 2.59996 2.68042 2.04524 2.58778 2.05017 2.04720 2.06180 2.06438 2.06218 2.59943 2.05025 2.59931 2.05073 2.67219 2.04887 2.04838 2.64954 2.64659 2.62596 2.05179 2.63389 2.03888 2.63569 2.04859 2.63241 2.04900 2.04773 2.07905 2.25636 2.00029 2.02313 1.97551 1.86545 1.92206 1.92175 1.85809 1.92153 2.08788 2.07144 2.12385 2.06669 2.08008 2.13641 2.18368 1.99273 2.10662 2.09419 2.06346 2.12544 2.11431 2.07630 2.09256 2.09666 2.06288 2.12362 2.20133 2.08954 1.99148 1.91313 1.92650 1.91716 1.90177 1.90738 1.89765 2.10787 2.07499 2.10033 2.10831 2.07349 2.10138 2.10321 2.09279 2.08718 2.09546 2.09812 2.08960 2.04542 2.15030 2.08745 2.10134 2.08915 2.09268 2.08182 2.09016 2.11119 2.09872 2.08499 2.09947 2.11627 2.07395 2.09297 2.08076 2.10024 2.10218 -1.32330 2.84124 0.75419 0.14587 -3.01436 -0.05614 3.12991 -3.10444 0.08161 -3.01998 0.12644 0.02732 -3.10945 2.78308 -0.39986 -1.41347 1.68678 0.66908 -2.51386 3.11889 1.02402 -1.06832 0.96656 -1.12831 3.06253 -1.07690 3.11141 1.01907 -0.00040 -3.13919 3.13511 -0.00368 -0.00255 3.12506 -3.13787 -0.01026 0.00299 -3.13729 3.13837 -0.00192 0.00141 3.13952 3.14010 -0.00497 0.00187 -3.14042 -3.13680 0.00409 3.12633 -0.00077 0.00451 -3.12259 -3.12738 0.02127 -0.00351 -3.13805 0.00049 3.13477 -3.13760 -0.00332 -0.00043 -3.14127 3.13984 -0.00100 0.00072 3.14123 -3.14016 0.00035 -0.00147 3.14120 3.13937 -0.00115 -3.13519 0.01043 0.00176 -3.13580 3.13686 -0.00872 0.00021 3.13781 -0.00228 -3.14085 3.13528 -0.00330 -0.00169 3.14049 -3.13925 0.00293 0.00080 -3.13998 3.13935 -0.00143 0.00119 -3.14121 -3.14099 -0.00021 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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 -0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00036 -0.00039 -0.00038 0.00057 0.00051 -0.00002 -0.00007 -0.00004 -0.00008 0.00033 0.00036 0.00035 0.00037 0.00024 0.00028 0.00026 0.00030 0.00029 0.00033 -0.00021 -0.00021 -0.00021 -0.00022 -0.00021 -0.00022 -0.00025 -0.00025 -0.00025 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00004 0.00003 0.00002 0.00004 0.00004 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00004 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00005 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00036 -0.00039 -0.00038 0.00057 0.00051 -0.00002 -0.00007 -0.00004 -0.00008 0.00033 0.00036 0.00035 0.00037 0.00024 0.00028 0.00026 0.00030 0.00029 0.00033 -0.00021 -0.00021 -0.00021 -0.00022 -0.00021 -0.00022 -0.00025 -0.00025 -0.00025 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00004 0.00003 0.00002 0.00004 0.00004 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00004 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 2.70782 2.60187 2.30457 2.57727 2.66675 1.91103 2.91265 2.87974 2.06686 2.70062 2.68678 2.68147 2.68572 2.67877 2.59996 2.68043 2.04524 2.58778 2.05017 2.04721 2.06181 2.06438 2.06218 2.59944 2.05025 2.59931 2.05073 2.67219 2.04887 2.04838 2.64953 2.64660 2.62597 2.05180 2.63389 2.03888 2.63569 2.04859 2.63242 2.04900 2.04774 2.07904 2.25635 2.00030 2.02313 1.97550 1.86545 1.92202 1.92178 1.85810 1.92154 2.08788 2.07144 2.12385 2.06669 2.08008 2.13641 2.18367 1.99274 2.10662 2.09420 2.06345 2.12545 2.11431 2.07630 2.09256 2.09667 2.06288 2.12361 2.20132 2.08951 1.99152 1.91313 1.92649 1.91718 1.90177 1.90738 1.89765 2.10787 2.07499 2.10033 2.10831 2.07350 2.10138 2.10321 2.09279 2.08718 2.09546 2.09812 2.08961 2.04542 2.15031 2.08745 2.10135 2.08916 2.09267 2.08183 2.09017 2.11118 2.09872 2.08498 2.09949 2.11627 2.07395 2.09297 2.08076 2.10025 2.10217 -1.32365 2.84085 0.75381 0.14643 -3.01385 -0.05616 3.12985 -3.10448 0.08153 -3.01964 0.12680 0.02767 -3.10908 2.78332 -0.39958 -1.41321 1.68708 0.66937 -2.51353 3.11868 1.02381 -1.06853 0.96634 -1.12853 3.06232 -1.07715 3.11117 1.01882 -0.00040 -3.13919 3.13511 -0.00369 -0.00257 3.12505 -3.13788 -0.01026 0.00300 -3.13729 3.13837 -0.00192 0.00142 3.13952 3.14011 -0.00496 0.00187 -3.14042 -3.13680 0.00409 3.12630 -0.00081 0.00454 -3.12257 -3.12734 0.02131 -0.00353 -3.13806 0.00049 3.13477 -3.13759 -0.00331 -0.00043 -3.14127 3.13983 -0.00100 0.00072 3.14124 -3.14016 0.00036 -0.00147 3.14119 3.13937 -0.00115 -3.13515 0.01047 0.00177 -3.13579 3.13684 -0.00876 0.00020 3.13779 -0.00229 -3.14086 3.13527 -0.00330 -0.00170 3.14049 -3.13924 0.00295 0.00081 -3.13997 3.13935 -0.00143 0.00120 -3.14121 -3.14099 -0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000001 0.001828 0.000504 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.198345e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 608 A 586 A 586 928 608 77 77 1656.3737426369 39 39 39 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 -0.0364080110 0.000000 3.579651 0.000000 2.711607 2.304011 0.000000 1.432888 2.393053 2.439811 0.000000 3.720765 5.140259 4.659852 4.292992 0.000000 4.187814 6.307897 5.445619 5.116501 1.429109 0.000000 1.376854 4.145456 3.254367 2.422627 2.422775 2.816388 0.000000 2.442952 3.897733 3.489111 2.873597 1.421778 2.464285 1.375839 0.000000 3.617001 6.428897 5.257021 4.830865 2.448483 1.421219 2.416016 2.808239 0.000000 2.346743 5.513752 4.290623 3.674798 2.810683 2.430652 1.418416 2.428483 1.369393 0.000000 2.483560 1.219517 1.363839 1.541318 4.545454 5.537454 3.156321 3.214359 5.463464 4.453537 0.000000 2.375646 3.134103 3.299379 1.523898 5.744773 6.446139 3.661094 4.341526 5.955069 4.670453 2.512559 0.000000 4.921503 5.546155 5.441106 5.213508 1.418971 2.450007 3.729026 2.480813 3.740117 4.229337 5.230735 6.707455 0.000000 5.605290 7.545694 6.719493 6.505714 2.455025 1.417540 4.233614 3.753428 2.487712 3.736081 6.851173 7.853692 2.801334 0.000000 6.134101 6.895260 6.683229 6.546806 2.429589 2.809616 4.852345 3.735616 4.230393 5.055926 6.574309 8.031392 1.375562 2.416642 0.000000 6.426523 7.797236 7.249511 7.109488 2.819339 2.428586 5.060253 4.240996 3.739720 4.859210 7.290007 8.542564 2.422084 1.375494 1.414061 0.000000 4.075133 2.978770 1.411183 3.818293 5.419713 6.200065 4.430377 4.469954 6.137105 5.344485 2.507687 4.593283 6.000060 7.332938 7.136488 7.742313 0.000000 4.677021 4.348725 2.401184 4.793352 5.813828 6.326422 4.887678 5.070688 6.148491 5.476885 3.712537 5.538398 6.470260 7.353115 7.448847 7.854359 1.402074 0.000000 5.136142 2.939665 2.473352 4.560683 6.199254 7.160129 5.491113 5.285887 7.282783 6.544587 3.047044 5.266260 6.518785 8.225681 7.651098 8.443080 1.400516 2.422235 0.000000 6.060340 5.350287 3.685669 6.117180 6.865499 7.366215 6.204311 6.264823 7.288389 6.744958 4.915498 6.832530 7.355123 8.251542 8.217777 8.639443 2.422503 1.389600 2.797105 0.000000 6.417126 4.288958 3.727476 5.936216 7.189495 8.085921 6.684537 6.436194 8.259067 7.629569 4.434374 6.614756 7.394075 9.029657 8.396780 9.171084 2.411119 2.774778 1.393797 2.404712 0.000000 6.820773 5.334492 4.211269 6.609404 7.497141 8.190338 7.002263 6.872599 8.275217 7.730207 5.215637 7.305438 7.785653 9.053281 8.669287 9.272352 2.801648 2.414319 2.428542 1.394746 1.393012 0.000000 2.745586 3.062259 3.232467 2.601818 2.156022 3.433929 2.152372 1.082295 3.890303 3.421497 2.660426 4.103926 2.691071 4.608410 4.061061 4.856255 4.164801 5.020080 4.735493 6.164259 5.933340 6.566391 0.000000 4.475570 7.459084 6.149844 5.775846 3.430182 2.165686 3.401874 3.893133 1.084904 2.129131 6.449511 6.786949 4.611215 2.717597 4.866113 4.086590 6.979612 6.833642 8.182840 7.919059 9.099071 8.995743 4.975205 0.000000 2.512350 5.977859 4.590768 3.938339 3.893396 3.423269 2.153487 3.391349 2.146350 1.083334 4.836460 4.617343 5.312251 4.630241 6.120116 5.837028 5.673459 5.705332 6.955760 6.991794 8.036305 8.066328 4.296174 2.479048 0.000000 3.327584 2.892455 3.697107 2.151496 6.384675 7.237934 4.519861 4.973073 6.883347 5.646870 2.705096 1.091059 7.187404 8.623831 8.545673 9.194599 4.838292 5.943962 5.232436 7.143585 6.567136 7.420734 4.517694 7.765936 5.674255 0.000000 2.617848 3.568899 3.149199 2.162211 6.223330 6.798020 3.986573 4.841910 6.159679 4.819658 2.792805 1.092421 7.272072 8.214589 8.570705 8.993166 4.329475 5.098105 5.120195 6.365654 6.382422 6.930526 4.717632 6.908006 4.591622 1.777200 0.000000 2.629895 4.079806 4.239349 2.154578 5.955876 6.527300 3.832856 4.627292 5.935929 4.657728 3.462300 1.091257 6.982690 7.915715 8.256148 8.673378 5.586357 6.452482 6.322589 7.783552 7.676944 8.330833 4.529955 6.689586 4.496632 1.779804 1.774746 0.000000 5.065587 4.984198 5.272633 5.054047 2.162880 3.430462 4.071084 2.702478 4.607704 4.861392 4.898901 6.538990 1.084943 3.886275 2.139389 3.408760 5.772966 6.429799 6.079001 7.271686 6.961951 7.519639 2.458252 5.555163 5.922198 6.862659 7.173582 6.900131 0.000000 6.195350 8.441359 7.439559 7.236332 3.433479 2.160874 4.864728 4.621432 2.713508 4.076993 7.661478 8.503392 3.886529 1.085201 3.405518 2.140176 8.051722 7.935257 9.032572 8.813648 9.803950 9.716269 5.554753 2.491000 4.794744 9.344998 8.791395 8.497299 4.971470 0.000000 2.192781 3.145689 1.011270 2.464872 4.446020 4.992104 2.741868 3.319088 4.582211 3.545091 2.007824 3.282815 5.438156 6.297048 6.620286 6.997114 2.064357 2.516833 3.346077 3.903553 4.475299 4.709975 3.378940 5.390758 3.714033 3.944311 2.994671 4.066485 5.466889 6.908595 0.000000 7.048556 7.409223 7.401360 7.323297 3.412081 3.893790 5.817859 4.612372 5.314606 6.115239 7.239262 8.815639 2.134237 3.392963 1.084217 2.165420 7.750529 8.108711 8.104858 8.772163 8.764969 9.087994 4.754422 5.933606 7.185939 9.239736 9.398057 9.076277 2.464204 4.294595 7.445147 0.000000 7.491701 8.842548 8.285232 8.193147 3.903225 3.412700 6.120423 5.324923 4.621543 5.826971 8.357308 9.622528 3.397545 2.137179 2.166696 1.083955 8.712993 8.755564 9.386156 9.457824 10.037231 10.080716 5.921704 4.788058 6.757922 10.275986 10.067295 9.735311 4.296141 2.470119 8.027638 2.486856 0.000000 4.302546 4.827743 2.603726 4.730104 5.563354 5.852135 4.464221 4.871199 5.483058 4.809296 3.959309 5.455953 6.402377 6.888560 7.330157 7.552418 2.157119 1.085761 3.405258 2.148060 3.860529 3.397165 5.045218 6.060630 4.919290 6.041205 4.943706 6.251226 6.534078 7.357048 2.273898 8.095215 8.446518 0.000000 5.150014 2.257550 2.719796 4.304924 6.260307 7.363480 5.573228 5.263660 7.557433 6.776468 2.775311 4.956947 6.491373 8.461490 7.692920 8.607679 2.150697 3.399518 1.078929 3.876024 2.157336 3.408097 4.533499 8.526253 7.232166 4.733879 4.985062 6.013641 5.910918 9.337349 3.713518 8.090474 9.574582 4.295528 0.000000 6.696184 6.366824 4.542492 6.926747 7.389692 7.713607 6.769104 6.909210 7.564296 7.113409 5.837616 7.625105 7.918716 8.504342 8.667204 8.945554 3.400737 2.141963 3.881137 1.084068 3.391582 2.155412 6.939484 8.069446 7.290056 8.020327 7.084146 8.524294 7.948309 8.956631 4.576448 9.242758 9.697978 2.464052 4.960042 0.000000 7.269541 4.724212 4.606496 6.644248 7.924776 8.911773 7.545376 7.189280 9.177478 8.565328 5.108045 7.278511 7.987331 9.818246 8.972048 9.848665 3.388747 3.859042 2.139105 3.389596 1.084282 2.150078 6.575021 10.051512 9.012804 7.090738 7.114754 8.354327 7.441088 10.639795 5.434211 9.234267 10.690504 4.944791 2.471832 4.291853 0.000000 7.893667 6.342475 5.294771 7.690801 8.414204 9.076411 8.038759 7.872988 9.199260 8.720494 6.284572 8.370094 8.622274 9.853386 9.419961 10.013146 3.885259 3.397261 3.409136 2.155502 2.155109 1.083614 7.568980 9.880095 9.056114 8.456511 7.973229 9.401331 8.350130 10.491711 5.773454 9.772707 10.760205 4.292939 4.302806 2.488829 2.482915 0.000000 2.080367 2.551541 3.250123 1.093738 4.024309 4.993843 2.616805 2.679137 4.922543 3.934968 2.127744 2.159600 4.777872 6.318506 6.117552 6.788879 4.543757 5.599671 5.110018 6.880764 6.489945 7.270985 2.219629 5.917797 4.371191 2.498985 3.066826 2.481329 4.520748 7.122264 3.386746 6.824759 7.861208 5.597656 4.696845 7.725729 7.101269 8.338583 0.000000 C19H17NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.198,2.2521,.6961;2.0423,1.37,-1.9529;1.9081,.6121,.2187;.5943,2.5529,-.4594;-2.5977,-.3171,-.5223;-3.4223,-.4197,.6404;-1.2389,1.3583,.5806;-1.5001,.5866,-.5281;-3.1122,.3945,1.7633;-2.0515,1.2602,1.739;1.5872,1.4315,-.8232;1.3482,3.842,-.1557;-2.8972,-1.1332,-1.6439;-4.5123,-1.3259,.6369;-3.9617,-2.0039,-1.6164;-4.779,-2.1025,-.4667;2.7644,-.5094,.2425;2.7984,-1.2647,1.4232;3.5673,-.8843,-.842;3.6239,-2.3781,1.5221;4.3879,-2.0051,-.7273;4.4252,-2.7565,.4451;-.8812,.6347,-1.4147;-3.7335,.3252,2.65;-1.8111,1.8893,2.5876;1.9864,4.101,-1.0018;1.9705,3.7183,.7336;.6395,4.6524,.0226;-2.2709,-1.0609,-2.5268;-5.1351,-1.3981,1.5226;1.3997,.7981,1.0729;-4.1777,-2.6211,-2.4812;-5.6148,-2.7926,-.4589;2.1726,-.9786,2.2631;3.5405,-.3069,-1.7531;3.6377,-2.9516,2.442;5.0057,-2.2894,-1.5718;5.0683,-3.6254,.5201;-.0503,2.6913,-1.332; 0.3893624 0.1723316 0.1442410 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= 586 RedAO= T EigKep= 1.10D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 8.59D-07 NBFU= 583 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= 604 604 604 604 604 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -939.773118951395 -939.773118951 1 9.357239576944e+02 -5.499156163430e+03 1.967321752159e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774117838 LenY= 3773747566 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12036 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 117 IRICut= 292 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.29% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.90D-14 1.00D-09 XBig12= 3.10D+02 8.30D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.90D-14 1.00D-09 XBig12= 7.12D+01 1.23D+00. 117 vectors produced by pass 2 Test12= 3.90D-14 1.00D-09 XBig12= 6.48D-01 9.34D-02. 117 vectors produced by pass 3 Test12= 3.90D-14 1.00D-09 XBig12= 2.17D-03 3.93D-03. 117 vectors produced by pass 4 Test12= 3.90D-14 1.00D-09 XBig12= 5.48D-06 1.96D-04. 114 vectors produced by pass 5 Test12= 3.90D-14 1.00D-09 XBig12= 8.12D-09 5.98D-06. 42 vectors produced by pass 6 Test12= 3.90D-14 1.00D-09 XBig12= 9.90D-12 4.03D-07. 3 vectors produced by pass 7 Test12= 3.90D-14 1.00D-09 XBig12= 1.33D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 744 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.577 18.403 243.656 -7.270 9.635 222.907 358.744 39.757 377.336 -22.441 26.000 408.840 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT86411.300S 2023-05-29T22:32:33.000 -19.17386 -19.10698 -14.36559 -10.28945 -10.25439 -10.24940 -10.23104 -10.19584 -10.19097 -10.18985 -10.18659 -10.18474 -10.18378 -10.18334 -10.18308 -10.18203 -10.18093 -10.18087 -10.18031 -10.18018 -10.17672 -10.17524 -1.09066 -1.05716 -0.95836 -0.88661 -0.85980 -0.83711 -0.79957 -0.78536 -0.75848 -0.75581 -0.74549 -0.72924 -0.67815 -0.65088 -0.63203 -0.62656 -0.61821 -0.60805 -0.57789 -0.56155 -0.55389 -0.52943 -0.52217 -0.51253 -0.49117 -0.47448 -0.46707 -0.46108 -0.45707 -0.45095 -0.44451 -0.43992 -0.43287 -0.42704 -0.42627 -0.42067 -0.41178 -0.40816 -0.39582 -0.38818 -0.37896 -0.37641 -0.37242 -0.36407 -0.35676 -0.35294 -0.34251 -0.32338 -0.32031 -0.29686 -0.27087 -0.26345 -0.24601 -0.23576 -0.22447 -0.05322 -0.03293 -0.02328 -0.02074 -0.00481 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1.38228 1.41347 1.42345 1.46857 1.47260 1.48418 1.48911 1.49015 1.49766 1.50398 1.51261 1.51455 1.51817 1.52343 1.53272 1.54579 1.55120 1.55894 1.56411 1.56461 1.56911 1.56983 1.57512 1.59096 1.59256 1.60068 1.60360 1.61093 1.62884 1.65069 1.65230 1.65646 1.66579 1.66870 1.68266 1.69271 1.69504 1.70894 1.72948 1.73892 1.74004 1.74116 1.75243 1.75750 1.77228 1.77491 1.78192 1.79290 1.80253 1.81759 1.82445 1.83338 1.85127 1.85548 1.86614 1.87911 1.88350 1.89697 1.90272 1.90638 1.91458 1.91716 1.92283 1.93042 1.94302 1.94692 1.94819 1.95862 1.96823 1.96874 1.97186 1.98213 1.99413 2.01050 2.01489 2.02148 2.02482 2.03606 2.04946 2.06560 2.07749 2.08062 2.09919 2.10294 2.11140 2.13557 2.14666 2.16217 2.16788 2.18918 2.19643 2.22161 2.24162 2.25406 2.26877 2.29056 2.31640 2.34030 2.35283 2.36193 2.37907 2.39222 2.39976 2.40354 2.40957 2.41935 2.42464 2.45419 2.45734 2.46605 2.47788 2.48599 2.50519 2.54530 2.55268 2.56821 2.57750 2.59005 2.62394 2.63315 2.64526 2.65123 2.66055 2.67406 2.68471 2.69274 2.69310 2.69617 2.69736 2.71304 2.72013 2.72444 2.73065 2.74476 2.75508 2.75637 2.75983 2.76136 2.76987 2.77183 2.78320 2.78327 2.79751 2.79913 2.80207 2.80983 2.82196 2.83492 2.84317 2.84947 2.85210 2.87845 2.88937 2.90145 2.90453 2.91034 2.91750 2.93107 2.93411 2.93680 2.94195 2.96370 2.98084 3.03067 3.05303 3.05958 3.06743 3.07967 3.08265 3.10461 3.11096 3.16238 3.17926 3.19784 3.21080 3.23653 3.25689 3.31650 3.33729 3.34472 3.35307 3.36824 3.37311 3.38436 3.39165 3.44246 3.45786 3.47022 3.49031 3.52405 3.53487 3.54197 3.56503 3.61108 3.62613 3.64655 3.67564 3.69105 3.74301 3.80376 3.81733 3.89435 3.93016 3.94975 3.99289 4.03306 4.03549 4.04985 4.06008 4.06708 4.14430 4.15262 4.17215 4.19566 4.20905 4.22856 4.28160 4.41872 4.82232 4.83560 4.84627 4.85148 5.05368 5.11995 5.15140 5.29873 5.43562 5.77812 5.86678 23.56122 23.62178 23.79560 23.81225 23.90051 23.91131 23.94442 23.95253 23.95513 23.96390 23.97758 24.00751 24.06584 24.09932 24.11558 24.12092 24.18438 24.19071 24.19415 35.63424 49.96363 50.04004 1-A. Mulliken charges: 1 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 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.030664 -0.268738 0.121901 -0.336008 -0.081615 0.457771 -0.290594 0.028694 0.123858 -0.137571 0.120047 -0.507908 -0.272041 -0.220608 -0.268666 -0.253394 -0.305196 -0.207110 0.717266 -0.282950 -0.522118 -0.081466 0.132563 0.123411 0.128235 0.178121 0.159385 0.162057 0.121878 0.119310 0.265447 0.127389 0.126131 0.105311 0.166821 0.126213 0.129049 0.124866 0.200927 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N C C C C C C C C C C C C C C C C C C C -0.030664 -0.268738 0.387348 -0.135082 -0.081615 0.457771 -0.290594 0.161257 0.247268 -0.009336 0.120047 -0.008346 -0.150163 -0.101297 -0.141277 -0.127263 -0.305196 -0.101798 0.884087 -0.156737 -0.393069 0.043400 -0.00000 -3.89289848e-01 -5.25324638e-02 8.97651107e-01 2.58577322e+02 1.84028967e+01 2.43656115e+02 -7.26962826e+00 9.63495997e+00 2.22906660e+02 -3.7232 -2.6988 -1.3003 -0.0005 -0.0002 0.0005 15.6343 22.1044 30.7208 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 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|A|A|A|A|A|A 15.6275 22.1020 30.7202 57.1770 71.8734 101.5228 115.7117 146.3819 182.4765 208.2850 216.7870 242.7531 267.5275 289.7159 319.4043 345.5333 350.5485 407.0026 414.7692 426.8528 480.3371 504.2341 517.4895 520.4471 532.9042 542.4077 582.2962 632.2052 640.9862 644.6201 653.7323 675.6666 701.6468 733.2615 745.4139 757.9724 765.4293 768.0516 784.4032 823.8893 843.1937 856.8986 860.9145 883.8640 897.1340 918.4061 925.5416 954.7142 963.6657 977.7817 980.5891 988.4880 995.9947 1003.1495 1012.4263 1045.2224 1047.4757 1059.1279 1101.4870 1117.5290 1146.0086 1149.4514 1172.8891 1185.9880 1191.8474 1205.1986 1212.2496 1238.8272 1239.7241 1266.7714 1279.6147 1298.0087 1336.2158 1342.5055 1358.5584 1363.3342 1386.4830 1396.7102 1409.5473 1414.4688 1471.4180 1474.8139 1489.6949 1498.0939 1500.4106 1527.3073 1545.7254 1569.8690 1614.3894 1634.2063 1641.5904 1642.8966 1667.3191 1748.5541 3040.9851 3054.8531 3114.4182 3126.3659 3150.8937 3155.7371 3160.7035 3164.5200 3165.9670 3174.4512 3176.2602 3187.3609 3190.5697 3191.3577 3191.9340 3239.1529 3585.9536 5.8623 4.0018 4.1482 6.3502 5.5151 5.4167 3.7580 5.0450 3.7706 3.7268 3.0793 1.2613 4.3316 4.3873 5.1554 5.2584 6.1529 3.2996 2.9838 4.8470 2.5323 5.1009 3.5168 5.8211 5.1691 3.7420 5.7738 6.2483 6.3474 1.3452 2.3659 4.1041 2.0568 5.0372 3.5641 1.3787 2.7309 1.9052 4.9681 1.3680 1.2639 3.7801 1.5789 1.6277 3.0166 1.4509 4.6532 3.5788 1.3105 1.3485 1.3402 3.4525 1.2961 1.2868 5.9924 2.3856 2.2738 2.0836 2.2842 1.6051 1.8476 2.1221 1.2400 1.2672 1.1184 1.7329 1.1502 3.7220 2.8096 2.1739 1.7126 1.8801 1.3447 3.7847 1.5174 1.2645 2.1291 3.8684 1.2520 3.7937 2.1520 2.5468 1.0499 1.1343 1.9001 2.1974 3.3859 2.1965 7.0110 4.4832 4.8648 5.3749 5.9487 9.1202 1.0347 1.0850 1.1028 1.1030 1.0882 1.0861 1.0884 1.0883 1.0874 1.0935 1.0924 1.0973 1.0973 1.0943 1.0909 1.0928 1.0763 0.0008 0.0012 0.0023 0.0122 0.0168 0.0329 0.0296 0.0637 0.0740 0.0953 0.0853 0.0438 0.1827 0.2170 0.3099 0.3699 0.4455 0.3220 0.3024 0.5203 0.3442 0.7641 0.5549 0.9290 0.8649 0.6486 1.1534 1.4714 1.5365 0.3293 0.5957 1.1039 0.5966 1.5957 1.1668 0.4667 0.9427 0.6622 1.8010 0.5471 0.5294 1.6354 0.6895 0.7492 1.4305 0.7210 2.3485 1.9219 0.7171 0.7596 0.7593 1.9876 0.7575 0.7629 3.6189 1.5356 1.4699 1.3771 1.6328 1.1811 1.4297 1.6520 1.0050 1.0502 0.9360 1.4830 0.9959 3.3655 2.5441 2.0554 1.6522 1.8663 1.4146 4.0189 1.6501 1.3848 2.4115 4.4462 1.4656 4.4720 2.7451 3.2638 1.3728 1.4999 2.5203 3.0201 4.7663 3.1893 10.7659 7.0543 7.7241 8.5475 9.7433 16.4290 5.6374 5.9659 6.3023 6.3520 6.3653 6.3729 6.4064 6.4214 6.4218 6.4926 6.4933 6.5680 6.5815 6.5666 6.5484 6.7554 8.1545 0.1041 0.5464 0.0233 5.0698 1.5046 0.3801 0.5974 0.8204 0.6936 4.0695 5.9473 0.4786 0.5223 4.7117 2.3797 4.0120 0.9873 0.1773 0.0309 1.9628 21.3401 31.6615 11.7492 1.3590 0.5912 2.4360 0.0932 0.6539 15.7459 47.2262 9.7119 4.3054 45.9329 3.0074 8.4797 31.6938 10.4811 48.4758 0.1987 22.1596 0.3160 0.5706 52.4981 8.5307 3.4109 9.0832 14.5131 2.4459 1.1238 1.7752 0.0739 39.9744 0.0273 0.5926 0.7655 17.6695 7.9960 38.9104 86.7362 5.5097 44.5025 6.6613 4.6851 0.6100 0.5461 164.7585 5.9430 4.5497 111.0435 43.7890 67.0212 5.0260 18.0839 68.9932 6.7379 9.9125 9.3616 0.1257 7.7277 49.4935 82.3134 5.2621 9.5073 9.4476 48.9190 53.4347 47.4938 345.5259 5.5631 62.8359 49.0422 51.2068 79.1372 242.1793 15.4329 6.6921 22.0940 8.3709 9.8215 2.4490 0.6316 7.4479 0.5696 22.9849 20.0816 22.8413 16.3615 5.6909 4.1743 3.7779 49.5101 0.01 -0.09 0.02 -0.03 -0.07 -0.01 0.03 -0.06 -0.00 -0.01 -0.08 0.01 -0.09 0.01 -0.01 -0.10 0.03 -0.02 -0.02 -0.06 0.01 -0.05 -0.04 0.00 -0.06 0.00 -0.00 -0.03 -0.04 0.01 -0.01 -0.07 -0.00 -0.01 -0.08 0.02 -0.13 0.04 -0.03 -0.14 0.09 -0.04 -0.17 0.10 -0.04 -0.18 0.12 -0.05 0.09 -0.01 0.01 0.20 0.05 0.04 0.06 -0.02 -0.02 0.27 0.10 0.06 0.13 0.04 -0.00 0.24 0.10 0.03 -0.04 -0.05 0.01 -0.07 0.02 -0.01 -0.00 -0.06 0.02 -0.02 -0.07 0.01 0.00 -0.09 0.01 -0.01 -0.09 0.03 -0.12 0.03 -0.02 -0.15 0.10 -0.04 0.04 -0.06 0.01 -0.20 0.12 -0.05 -0.21 0.16 -0.06 0.22 0.05 0.06 -0.02 -0.06 -0.04 0.35 0.15 0.08 0.11 0.03 -0.02 0.29 0.14 0.05 -0.02 -0.08 0.02 0.01 -0.03 -0.01 0.09 0.04 0.02 0.00 -0.03 -0.01 -0.00 -0.03 -0.01 -0.01 -0.03 0.03 -0.05 0.04 0.01 -0.01 -0.01 -0.00 0.01 -0.06 0.03 -0.07 0.08 -0.02 -0.05 0.06 -0.02 0.03 -0.00 0.00 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0.01 -0.02 0.04 -0.18 -0.07 -0.05 0.15 0.08 0.08 -0.16 -0.05 0.01 0.17 0.10 0.15 0.02 0.04 0.11 0.00 -0.00 -0.06 0.02 -0.07 -0.04 0.34 0.26 0.09 0.03 0.02 -0.01 -0.01 -0.01 -0.04 -0.02 -0.06 0.00 -0.00 -0.04 0.02 0.03 -0.08 -0.02 0.01 -0.08 -0.01 0.04 -0.06 0.02 0.05 -0.08 0.00 0.15 0.11 0.02 -0.20 0.12 -0.11 -0.07 -0.03 -0.00 -0.04 0.01 0.02 -0.12 0.02 0.00 -0.10 0.04 0.02 0.03 0.02 0.00 0.05 0.06 0.03 -0.04 -0.06 -0.02 -0.00 0.02 0.03 -0.09 -0.10 -0.02 -0.07 -0.06 0.01 0.00 -0.10 -0.01 0.06 -0.06 0.03 0.08 -0.08 -0.00 -0.22 0.15 -0.11 -0.21 0.27 -0.09 -0.33 0.02 -0.18 -0.09 -0.04 -0.01 -0.03 0.02 0.03 -0.06 -0.05 -0.05 -0.16 0.05 -0.00 -0.13 0.08 0.02 0.10 0.12 0.05 -0.04 -0.08 -0.03 0.01 0.05 0.05 -0.14 -0.16 -0.03 -0.12 -0.09 0.01 -0.02 -0.15 -0.06 0.03 -0.04 0.03 -0.18 -0.13 -0.08 0.21 0.19 0.06 -0.03 -0.01 -0.01 0.06 -0.07 0.03 0.01 -0.02 0.00 0.07 -0.09 0.05 0.09 -0.11 0.06 0.02 -0.05 0.02 0.05 -0.08 0.04 -0.01 0.01 -0.01 -0.10 0.04 -0.07 0.05 -0.05 0.02 -0.06 0.07 -0.06 -0.02 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Gaussian 16 29-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C19H17NO2)] 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 0 0 274.2087999999998 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oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/naproanilide/gaussia #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 naproanilide CONF32 gas Redundant internal coordinates found in file. 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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 608 A 586 A 586 928 608 77 77 1656.3737426369 39 39 39 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 -0.0364080110 0.000000 3.579651 0.000000 2.711607 2.304011 0.000000 1.432888 2.393053 2.439811 0.000000 3.720765 5.140259 4.659852 4.292992 0.000000 4.187814 6.307897 5.445619 5.116501 1.429109 0.000000 1.376854 4.145456 3.254367 2.422627 2.422775 2.816388 0.000000 2.442952 3.897733 3.489111 2.873597 1.421778 2.464285 1.375839 0.000000 3.617001 6.428897 5.257021 4.830865 2.448483 1.421219 2.416016 2.808239 0.000000 2.346743 5.513752 4.290623 3.674798 2.810683 2.430652 1.418416 2.428483 1.369393 0.000000 2.483560 1.219517 1.363839 1.541318 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.198,2.2521,.6961;2.0423,1.37,-1.9529;1.9081,.6121,.2187;.5943,2.5529,-.4594;-2.5977,-.3171,-.5223;-3.4223,-.4197,.6404;-1.2389,1.3583,.5806;-1.5001,.5866,-.5281;-3.1122,.3945,1.7633;-2.0515,1.2602,1.739;1.5872,1.4315,-.8232;1.3482,3.842,-.1557;-2.8972,-1.1332,-1.6439;-4.5123,-1.3259,.6369;-3.9617,-2.0039,-1.6164;-4.779,-2.1025,-.4667;2.7644,-.5094,.2425;2.7984,-1.2647,1.4232;3.5673,-.8843,-.842;3.6239,-2.3781,1.5221;4.3879,-2.0051,-.7273;4.4252,-2.7565,.4451;-.8812,.6347,-1.4147;-3.7335,.3252,2.65;-1.8111,1.8893,2.5876;1.9864,4.101,-1.0018;1.9705,3.7183,.7336;.6395,4.6524,.0226;-2.2709,-1.0609,-2.5268;-5.1351,-1.3981,1.5226;1.3997,.7981,1.0729;-4.1777,-2.6211,-2.4812;-5.6148,-2.7926,-.4589;2.1726,-.9786,2.2631;3.5405,-.3069,-1.7531;3.6377,-2.9516,2.442;5.0057,-2.2894,-1.5718;5.0683,-3.6254,.5201;-.0503,2.6913,-1.332; 0.3893624 0.1723316 0.1442410 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= 586 RedAO= T EigKep= 1.10D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 8.59D-07 NBFU= 583 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= 604 604 604 604 604 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -939.773118951430 -939.773118951318 0.000000000111 -939.773118951 2 9.357239586097e+02 -5.499156165347e+03 1.967321753161e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774117838 LenY= 3773747566 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. PT993.300S 2023-05-29T22:33:37.000 -19.17386 -19.10698 -14.36559 -10.28945 -10.25439 -10.24940 -10.23104 -10.19584 -10.19097 -10.18985 -10.18659 -10.18474 -10.18378 -10.18334 -10.18308 -10.18203 -10.18093 -10.18087 -10.18031 -10.18018 -10.17672 -10.17524 -1.09066 -1.05716 -0.95836 -0.88661 -0.85980 -0.83711 -0.79957 -0.78536 -0.75848 -0.75581 -0.74549 -0.72924 -0.67815 -0.65088 -0.63203 -0.62656 -0.61821 -0.60805 -0.57789 -0.56155 -0.55389 -0.52943 -0.52217 -0.51253 -0.49117 -0.47448 -0.46707 -0.46108 -0.45707 -0.45095 -0.44451 -0.43992 -0.43287 -0.42704 -0.42627 -0.42067 -0.41178 -0.40816 -0.39582 -0.38818 -0.37896 -0.37641 -0.37242 -0.36407 -0.35676 -0.35294 -0.34251 -0.32338 -0.32031 -0.29686 -0.27087 -0.26345 -0.24601 -0.23576 -0.22447 -0.05322 -0.03293 -0.02328 -0.02074 -0.00481 0.00122 0.00578 0.00941 0.01014 0.01810 0.02218 0.02454 0.03182 0.03250 0.03764 0.04432 0.04684 0.05133 0.05232 0.05315 0.06116 0.06489 0.06748 0.07220 0.07477 0.07711 0.07900 0.08274 0.08833 0.09169 0.09411 0.09959 0.10197 0.10412 0.10653 0.11287 0.11582 0.12124 0.12700 0.12973 0.13053 0.13423 0.13547 0.13966 0.14331 0.14401 0.14616 0.15540 0.15832 0.16050 0.16532 0.16672 0.17026 0.17155 0.17465 0.17748 0.17799 0.18166 0.18455 0.18802 0.19102 0.19205 0.19537 0.19691 0.19949 0.20098 0.20293 0.20475 0.20689 0.20796 0.21179 0.21700 0.22043 0.22215 0.22292 0.22606 0.22793 0.23121 0.23452 0.23803 0.23879 0.24112 0.24407 0.24761 0.25105 0.25307 0.25608 0.25865 0.26491 0.26729 0.26943 0.27825 0.27982 0.28248 0.28510 0.28809 0.29141 0.29194 0.29713 0.29868 0.30354 0.30706 0.30849 0.31209 0.31461 0.32247 0.32304 0.32783 0.33225 0.33620 0.33941 0.34697 0.34966 0.35193 0.35933 0.36618 0.36733 0.37292 0.38356 0.39231 0.39960 0.40431 0.40655 0.42155 0.42909 0.45299 0.45812 0.46730 0.47482 0.48020 0.49011 0.49427 0.50077 0.50706 0.51883 0.52482 0.52754 0.53187 0.53811 0.53958 0.54120 0.54642 0.54821 0.55004 0.55591 0.55774 0.56513 0.57080 0.57673 0.57839 0.58150 0.58915 0.59045 0.59869 0.60548 0.61154 0.61300 0.62056 0.62720 0.63242 0.63708 0.64223 0.65222 0.65592 0.65930 0.66898 0.67660 0.67920 0.68638 0.69223 0.69746 0.69992 0.70143 0.70781 0.70990 0.71348 0.71835 0.71878 0.72472 0.73249 0.73830 0.73972 0.74655 0.74761 0.74906 0.76321 0.76547 0.77085 0.77683 0.79079 0.79719 0.81229 0.82093 0.82203 0.83026 0.83712 0.84157 0.84592 0.85569 0.85899 0.86421 0.86973 0.87813 0.88838 0.89800 0.90742 0.91389 0.91911 0.92164 0.92670 0.92925 0.94077 0.94347 0.95049 0.97166 0.97881 0.99172 0.99474 1.00617 1.01146 1.02264 1.02650 1.03692 1.04184 1.04695 1.05252 1.05890 1.07125 1.07707 1.07759 1.09067 1.10110 1.10564 1.11575 1.11948 1.13043 1.13680 1.13809 1.14298 1.15242 1.16184 1.18805 1.20375 1.21646 1.23801 1.24846 1.27936 1.28007 1.31997 1.32360 1.32923 1.33655 1.33868 1.34807 1.35547 1.38228 1.41347 1.42345 1.46857 1.47260 1.48418 1.48911 1.49015 1.49766 1.50398 1.51261 1.51455 1.51817 1.52343 1.53272 1.54579 1.55120 1.55894 1.56411 1.56461 1.56911 1.56983 1.57512 1.59096 1.59256 1.60068 1.60360 1.61093 1.62884 1.65069 1.65230 1.65646 1.66579 1.66870 1.68266 1.69271 1.69504 1.70894 1.72948 1.73892 1.74004 1.74116 1.75243 1.75750 1.77228 1.77491 1.78192 1.79290 1.80253 1.81759 1.82445 1.83338 1.85127 1.85548 1.86614 1.87911 1.88350 1.89697 1.90272 1.90638 1.91458 1.91716 1.92283 1.93042 1.94302 1.94692 1.94819 1.95862 1.96823 1.96874 1.97186 1.98213 1.99413 2.01050 2.01489 2.02148 2.02482 2.03606 2.04946 2.06560 2.07749 2.08062 2.09919 2.10294 2.11140 2.13557 2.14666 2.16217 2.16788 2.18918 2.19643 2.22161 2.24162 2.25406 2.26877 2.29056 2.31640 2.34030 2.35283 2.36193 2.37907 2.39222 2.39976 2.40354 2.40957 2.41935 2.42464 2.45419 2.45734 2.46605 2.47788 2.48599 2.50519 2.54530 2.55268 2.56821 2.57750 2.59005 2.62394 2.63315 2.64526 2.65123 2.66055 2.67406 2.68471 2.69274 2.69310 2.69617 2.69736 2.71304 2.72013 2.72444 2.73065 2.74476 2.75508 2.75637 2.75983 2.76136 2.76987 2.77183 2.78320 2.78327 2.79751 2.79913 2.80207 2.80983 2.82196 2.83492 2.84317 2.84947 2.85210 2.87845 2.88937 2.90145 2.90453 2.91034 2.91750 2.93107 2.93411 2.93680 2.94195 2.96370 2.98084 3.03067 3.05303 3.05958 3.06743 3.07967 3.08265 3.10461 3.11096 3.16238 3.17926 3.19784 3.21080 3.23653 3.25689 3.31650 3.33729 3.34472 3.35307 3.36824 3.37311 3.38436 3.39165 3.44246 3.45786 3.47022 3.49031 3.52405 3.53487 3.54197 3.56503 3.61108 3.62613 3.64655 3.67564 3.69105 3.74301 3.80376 3.81733 3.89435 3.93016 3.94975 3.99289 4.03306 4.03549 4.04985 4.06008 4.06708 4.14430 4.15262 4.17215 4.19566 4.20905 4.22856 4.28160 4.41872 4.82232 4.83560 4.84627 4.85148 5.05368 5.11995 5.15140 5.29873 5.43562 5.77812 5.86678 23.56122 23.62178 23.79560 23.81225 23.90051 23.91131 23.94442 23.95253 23.95513 23.96390 23.97758 24.00751 24.06584 24.09932 24.11558 24.12092 24.18438 24.19071 24.19415 35.63424 49.96363 50.04004 1-A. Mulliken charges: 1 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 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.030664 -0.268738 0.121901 -0.336008 -0.081615 0.457771 -0.290594 0.028694 0.123858 -0.137572 0.120047 -0.507908 -0.272041 -0.220607 -0.268666 -0.253394 -0.305196 -0.207110 0.717266 -0.282950 -0.522118 -0.081466 0.132562 0.123411 0.128235 0.178121 0.159385 0.162057 0.121878 0.119310 0.265447 0.127389 0.126131 0.105311 0.166821 0.126213 0.129049 0.124866 0.200927 -0.00000 -0.9895 -0.1335 2.2816 2.4905 -127.5303 -123.3677 -126.0763 0.2104 1.6900 2.7577 -1.8722 2.2904 -0.4182 0.2104 1.6900 2.7577 -12.4819 35.8636 18.2571 19.6261 -52.0572 13.1183 -15.3917 -11.1561 -3.9387 -3.0762 -7103.4153 -2613.2373 -1119.4788 57.1711 -179.1739 7.7320 -30.6456 -1.0658 37.9732 -1480.3295 -1322.9085 -621.2431 48.5664 48.0363 -22.7622 (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)|(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)|(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)|(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)|(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)|(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) GINC-BELVIS25 APULGAR 2023-05-29T00:00:00.000 0 Wavefunction naproanilide CONF32 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-939.773119 RMSD=6.614e-09 Dipole=0.3779049,0.0230983,0.9037369 Quadrupole=-1.3586887,1.8288034,-0.4701147,0.2304167,-1.268436,-1.9763694 PG=C01 [X(C19H17N1O2)] 0 0.1596661944 -2.2911767315 0.6362255283 0 -2.0442796884 -1.319548519 -2.0118793543 0 -1.9359426323 -0.630807314 0.1841087213 0 -0.6184771072 -2.5531445449 -0.5380976208 0 2.5812224758 0.3081593592 -0.4699444413 0 3.3911305511 0.3716382396 0.7057984762 0 1.2042097662 -1.3972063363 0.5622395561 0 1.4815414263 -0.5917455886 -0.5181555077 0 3.0647041465 -0.4765839671 1.7984234262 0 2.002201315 -1.3380348976 1.7333985631 0 -1.6037921576 -1.4179663687 -0.8789598569 0 -1.3794266963 -3.8489308268 -0.2848007972 0 2.8971223667 1.1582250992 -1.5613077956 0 4.4833750972 1.2743595229 0.7447248585 0 3.9633922653 2.0245728421 -1.4928983702 0 4.7661502782 2.0844675077 -0.3303321709 0 -2.7896606107 0.4918143889 0.2323230474 0 -2.8369098122 1.2096484323 1.4357732422 0 -3.5777070059 0.9030880907 -0.8499350262 0 -3.6607839905 2.3218444945 1.5592192418 0 -4.3968443436 2.0221070514 -0.7103649677 0 -4.4472935629 2.7363340653 0.4845481561 0 0.8739720257 -0.6100840486 -1.413636738 0 3.6747693236 -0.4371184569 2.6946822725 0 1.7494099728 -1.9928037886 2.5586177185 0 -2.0074481483 -4.0793395698 -1.1467233619 0 -2.0127331551 -3.751483867 0.5999655614 0 -0.6750975801 -4.6666366276 -0.1231879424 0 2.2819897017 1.1156427131 -2.4540007608 0 5.0949918724 1.316738689 1.6401526317 0 -1.4389714806 -0.8451688293 1.0383543702 0 4.1919793968 2.6680877988 -2.3350167898 0 5.6035440964 2.7715778792 -0.2902116618 0 -2.2225761529 0.8954079037 2.2740601822 0 -3.5406598126 0.3546162196 -1.7783171162 0 -3.6849585634 2.8660742649 2.4964665539 0 -5.0030919937 2.3346632339 -1.5532406952 0 -5.0891380783 3.6043077109 0.5787692285 0 0.0369158054 -2.6658167625 -1.4064455996 Gaussian 16 29-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C19H17NO2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1597,-2.2912,.6362;-2.0443,-1.3195,-2.0119;-1.9359,-.6308,.1841;-.6185,-2.5531,-.5381;2.5812,.3082,-.4699;3.3911,.3716,.7058;1.2042,-1.3972,.5622;1.4815,-.5917,-.5182;3.0647,-.4766,1.7984;2.0022,-1.338,1.7334;-1.6038,-1.418,-.879;-1.3794,-3.8489,-.2848;2.8971,1.1582,-1.5613;4.4834,1.2744,.7447;3.9634,2.0246,-1.4929;4.7661,2.0845,-.3303;-2.7897,.4918,.2323;-2.8369,1.2096,1.4358;-3.5777,.9031,-.8499;-3.6608,2.3218,1.5592;-4.3968,2.0221,-.7104;-4.4473,2.7363,.4845;.874,-.6101,-1.4136;3.6748,-.4371,2.6947;1.7494,-1.9928,2.5586;-2.0074,-4.0793,-1.1467;-2.0127,-3.7515,.6;-.6751,-4.6666,-.1232;2.282,1.1156,-2.454;5.095,1.3167,1.6402;-1.439,-.8452,1.0384;4.192,2.6681,-2.335;5.6035,2.7716,-.2902;-2.2226,.8954,2.2741;-3.5407,.3546,-1.7783;-3.685,2.8661,2.4965;-5.0031,2.3347,-1.5532;-5.0891,3.6043,.5788;.0369,-2.6658,-1.4064; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/naproanilide/gaussia #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 naproanilide CONF32 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 38 39 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 608 A 586 A 586 928 608 77 77 1656.3737426369 39 39 39 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 -0.0364080110 0.000000 3.579651 0.000000 2.711607 2.304011 0.000000 1.432888 2.393053 2.439811 0.000000 3.720765 5.140259 4.659852 4.292992 0.000000 4.187814 6.307897 5.445619 5.116501 1.429109 0.000000 1.376854 4.145456 3.254367 2.422627 2.422775 2.816388 0.000000 2.442952 3.897733 3.489111 2.873597 1.421778 2.464285 1.375839 0.000000 3.617001 6.428897 5.257021 4.830865 2.448483 1.421219 2.416016 2.808239 0.000000 2.346743 5.513752 4.290623 3.674798 2.810683 2.430652 1.418416 2.428483 1.369393 0.000000 2.483560 1.219517 1.363839 1.541318 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2.155109 1.083614 7.568980 9.880095 9.056114 8.456511 7.973229 9.401331 8.350130 10.491711 5.773454 9.772707 10.760205 4.292939 4.302806 2.488829 2.482915 0.000000 2.080367 2.551541 3.250123 1.093738 4.024309 4.993843 2.616805 2.679137 4.922543 3.934968 2.127744 2.159600 4.777872 6.318506 6.117552 6.788879 4.543757 5.599671 5.110018 6.880764 6.489945 7.270985 2.219629 5.917797 4.371191 2.498985 3.066826 2.481329 4.520748 7.122264 3.386746 6.824759 7.861208 5.597656 4.696845 7.725729 7.101269 8.338583 0.000000 C19H17NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.198,2.2521,.6961;2.0423,1.37,-1.9529;1.9081,.6121,.2187;.5943,2.5529,-.4594;-2.5977,-.3171,-.5223;-3.4223,-.4197,.6404;-1.2389,1.3583,.5806;-1.5001,.5866,-.5281;-3.1122,.3945,1.7633;-2.0515,1.2602,1.739;1.5872,1.4315,-.8232;1.3482,3.842,-.1557;-2.8972,-1.1332,-1.6439;-4.5123,-1.3259,.6369;-3.9617,-2.0039,-1.6164;-4.779,-2.1025,-.4667;2.7644,-.5094,.2425;2.7984,-1.2647,1.4232;3.5673,-.8843,-.842;3.6239,-2.3781,1.5221;4.3879,-2.0051,-.7273;4.4252,-2.7565,.4451;-.8812,.6347,-1.4147;-3.7335,.3252,2.65;-1.8111,1.8893,2.5876;1.9864,4.101,-1.0018;1.9705,3.7183,.7336;.6395,4.6524,.0226;-2.2709,-1.0609,-2.5268;-5.1351,-1.3981,1.5226;1.3997,.7981,1.0729;-4.1777,-2.6211,-2.4812;-5.6148,-2.7926,-.4589;2.1726,-.9786,2.2631;3.5405,-.3069,-1.7531;3.6377,-2.9516,2.442;5.0057,-2.2894,-1.5718;5.0683,-3.6254,.5201;-.0503,2.6913,-1.332; 0.3893624 0.1723316 0.1442410 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= 586 RedAO= T EigKep= 1.10D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 8.59D-07 NBFU= 583 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= 604 604 604 604 604 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -939.773118951427 -939.773118951319 0.000000000108 -939.773118951 2 9.357239586097e+02 -5.499156165347e+03 1.967321753161e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774117838 LenY= 3773747566 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 4.1417 299.36 0.0298 0.000 75 78 0.18690 75 80 0.15827 77 78 0.62733 77 80 -0.17277 -939.620915461 2 Singlet-A 4.4578 278.13 0.0080 0.000 75 78 0.39083 76 78 0.40534 77 78 -0.24246 77 79 0.15699 77 80 -0.29994 3 Singlet-A 4.5170 274.48 0.0085 0.000 75 78 -0.28492 76 78 0.57556 77 78 0.12983 77 79 -0.10967 77 80 0.22319 4 Singlet-A 4.6481 266.74 0.0253 0.000 73 79 -0.13441 75 79 0.12487 77 79 0.63410 77 80 0.20144 5 Singlet-A 4.9218 251.91 0.0092 0.000 74 79 -0.34147 76 81 0.48325 77 81 -0.33591 6 Singlet-A 5.0157 247.19 0.1571 0.000 73 78 0.20593 73 79 0.36003 75 78 -0.14648 75 79 -0.33206 76 79 -0.30179 77 79 0.20237 7 Singlet-A 5.1178 242.26 0.1685 0.000 73 79 0.19340 75 79 -0.19834 76 79 0.51159 76 81 -0.12852 77 81 -0.32397 8 Singlet-A 5.1316 241.61 0.0602 0.000 73 79 0.11715 74 79 -0.12449 75 79 -0.14552 76 79 0.27652 76 81 0.28385 77 80 0.11221 77 81 0.51640 9 Singlet-A 5.2852 234.59 0.0955 0.000 73 78 0.40510 73 79 -0.12919 74 78 -0.39708 75 78 -0.20594 75 79 0.13042 75 80 0.10934 76 79 0.13188 76 80 0.11298 77 80 -0.19199 10 Singlet-A 5.2963 234.09 0.0370 0.000 74 78 0.25635 76 80 0.61204 77 80 -0.14265 77 82 0.12104 PT41911.400S 2023-05-29T23:17:19.000 -19.17386 -19.10698 -14.36559 -10.28945 -10.25439 -10.24940 -10.23104 -10.19584 -10.19097 -10.18985 -10.18659 -10.18474 -10.18378 -10.18334 -10.18308 -10.18203 -10.18093 -10.18087 -10.18031 -10.18018 -10.17672 -10.17524 -1.09066 -1.05716 -0.95836 -0.88661 -0.85980 -0.83711 -0.79957 -0.78536 -0.75848 -0.75581 -0.74549 -0.72924 -0.67815 -0.65088 -0.63203 -0.62656 -0.61821 -0.60805 -0.57789 -0.56155 -0.55389 -0.52943 -0.52217 -0.51253 -0.49117 -0.47448 -0.46707 -0.46108 -0.45707 -0.45095 -0.44451 -0.43992 -0.43287 -0.42704 -0.42627 -0.42067 -0.41178 -0.40816 -0.39582 -0.38818 -0.37896 -0.37641 -0.37242 -0.36407 -0.35676 -0.35294 -0.34251 -0.32338 -0.32031 -0.29686 -0.27087 -0.26345 -0.24601 -0.23576 -0.22447 -0.05322 -0.03293 -0.02328 -0.02074 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0.48020 0.49011 0.49427 0.50077 0.50706 0.51883 0.52482 0.52754 0.53187 0.53811 0.53958 0.54120 0.54642 0.54821 0.55004 0.55591 0.55774 0.56513 0.57080 0.57673 0.57839 0.58150 0.58915 0.59045 0.59869 0.60548 0.61154 0.61300 0.62056 0.62720 0.63242 0.63708 0.64223 0.65222 0.65592 0.65930 0.66898 0.67660 0.67920 0.68638 0.69223 0.69746 0.69992 0.70143 0.70781 0.70990 0.71348 0.71835 0.71878 0.72472 0.73249 0.73830 0.73972 0.74655 0.74761 0.74906 0.76321 0.76547 0.77085 0.77683 0.79079 0.79719 0.81229 0.82093 0.82203 0.83026 0.83712 0.84157 0.84592 0.85569 0.85899 0.86421 0.86973 0.87813 0.88838 0.89800 0.90742 0.91389 0.91911 0.92164 0.92670 0.92925 0.94077 0.94347 0.95049 0.97166 0.97881 0.99172 0.99474 1.00617 1.01146 1.02264 1.02650 1.03692 1.04184 1.04695 1.05252 1.05890 1.07125 1.07707 1.07759 1.09067 1.10110 1.10564 1.11575 1.11948 1.13043 1.13680 1.13809 1.14298 1.15242 1.16184 1.18805 1.20375 1.21646 1.23801 1.24846 1.27936 1.28007 1.31997 1.32360 1.32923 1.33655 1.33868 1.34807 1.35547 1.38228 1.41347 1.42345 1.46857 1.47260 1.48418 1.48911 1.49015 1.49766 1.50398 1.51261 1.51455 1.51817 1.52343 1.53272 1.54579 1.55120 1.55894 1.56411 1.56461 1.56911 1.56983 1.57512 1.59096 1.59256 1.60068 1.60360 1.61093 1.62884 1.65069 1.65230 1.65646 1.66579 1.66870 1.68266 1.69271 1.69504 1.70894 1.72948 1.73892 1.74004 1.74116 1.75243 1.75750 1.77228 1.77491 1.78192 1.79290 1.80253 1.81759 1.82445 1.83338 1.85127 1.85548 1.86614 1.87911 1.88350 1.89697 1.90272 1.90638 1.91458 1.91716 1.92283 1.93042 1.94302 1.94692 1.94819 1.95862 1.96823 1.96874 1.97186 1.98213 1.99413 2.01050 2.01489 2.02148 2.02482 2.03606 2.04946 2.06560 2.07749 2.08062 2.09919 2.10294 2.11140 2.13557 2.14666 2.16217 2.16788 2.18918 2.19643 2.22161 2.24162 2.25406 2.26877 2.29056 2.31640 2.34030 2.35283 2.36193 2.37907 2.39222 2.39976 2.40354 2.40957 2.41935 2.42464 2.45419 2.45734 2.46605 2.47788 2.48599 2.50519 2.54530 2.55268 2.56821 2.57750 2.59005 2.62394 2.63315 2.64526 2.65123 2.66055 2.67406 2.68471 2.69274 2.69310 2.69617 2.69736 2.71304 2.72013 2.72444 2.73065 2.74476 2.75508 2.75637 2.75983 2.76136 2.76987 2.77183 2.78320 2.78327 2.79751 2.79913 2.80207 2.80983 2.82196 2.83492 2.84317 2.84947 2.85210 2.87845 2.88937 2.90145 2.90453 2.91034 2.91750 2.93107 2.93411 2.93680 2.94195 2.96370 2.98084 3.03067 3.05303 3.05958 3.06743 3.07967 3.08265 3.10461 3.11096 3.16238 3.17926 3.19784 3.21080 3.23653 3.25689 3.31650 3.33729 3.34472 3.35307 3.36824 3.37311 3.38436 3.39165 3.44246 3.45786 3.47022 3.49031 3.52405 3.53487 3.54197 3.56503 3.61108 3.62613 3.64655 3.67564 3.69105 3.74301 3.80376 3.81733 3.89435 3.93016 3.94975 3.99289 4.03306 4.03549 4.04985 4.06008 4.06708 4.14430 4.15262 4.17215 4.19566 4.20905 4.22856 4.28160 4.41872 4.82232 4.83560 4.84627 4.85148 5.05368 5.11995 5.15140 5.29873 5.43562 5.77812 5.86678 23.56122 23.62178 23.79560 23.81225 23.90051 23.91131 23.94442 23.95253 23.95513 23.96390 23.97758 24.00751 24.06584 24.09932 24.11558 24.12092 24.18438 24.19071 24.19415 35.63424 49.96363 50.04004 1-A. Mulliken charges: 1 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 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.030664 -0.268738 0.121901 -0.336008 -0.081615 0.457771 -0.290594 0.028694 0.123858 -0.137572 0.120047 -0.507908 -0.272041 -0.220607 -0.268666 -0.253394 -0.305196 -0.207110 0.717266 -0.282950 -0.522118 -0.081466 0.132562 0.123411 0.128235 0.178121 0.159385 0.162057 0.121878 0.119310 0.265447 0.127389 0.126131 0.105311 0.166821 0.126213 0.129049 0.124866 0.200927 -0.00000 -0.9895 -0.1335 2.2816 2.4905 -127.5303 -123.3677 -126.0763 0.2104 1.6900 2.7577 -1.8722 2.2904 -0.4182 0.2104 1.6900 2.7577 -12.4819 35.8636 18.2571 19.6261 -52.0572 13.1183 -15.3917 -11.1561 -3.9387 -3.0762 -7103.4153 -2613.2373 -1119.4788 57.1711 -179.1739 7.7320 -30.6456 -1.0658 37.9732 -1480.3295 -1322.9085 -621.2431 48.5664 48.0363 -22.7622 (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)|(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)|(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)|(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)|(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)|(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) GINC-BELVIS25 APULGAR 2023-05-29T00:00:00.000 0 Electronic spectrum naproanilide CONF32 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-939.773119 RMSD=6.621e-09 PG=C01 [X(C19H17N1O2)] 0 0.1596661944 -2.2911767315 0.6362255283 0 -2.0442796884 -1.319548519 -2.0118793543 0 -1.9359426323 -0.630807314 0.1841087213 0 -0.6184771072 -2.5531445449 -0.5380976208 0 2.5812224758 0.3081593592 -0.4699444413 0 3.3911305511 0.3716382396 0.7057984762 0 1.2042097662 -1.3972063363 0.5622395561 0 1.4815414263 -0.5917455886 -0.5181555077 0 3.0647041465 -0.4765839671 1.7984234262 0 2.002201315 -1.3380348976 1.7333985631 0 -1.6037921576 -1.4179663687 -0.8789598569 0 -1.3794266963 -3.8489308268 -0.2848007972 0 2.8971223667 1.1582250992 -1.5613077956 0 4.4833750972 1.2743595229 0.7447248585 0 3.9633922653 2.0245728421 -1.4928983702 0 4.7661502782 2.0844675077 -0.3303321709 0 -2.7896606107 0.4918143889 0.2323230474 0 -2.8369098122 1.2096484323 1.4357732422 0 -3.5777070059 0.9030880907 -0.8499350262 0 -3.6607839905 2.3218444945 1.5592192418 0 -4.3968443436 2.0221070514 -0.7103649677 0 -4.4472935629 2.7363340653 0.4845481561 0 0.8739720257 -0.6100840486 -1.413636738 0 3.6747693236 -0.4371184569 2.6946822725 0 1.7494099728 -1.9928037886 2.5586177185 0 -2.0074481483 -4.0793395698 -1.1467233619 0 -2.0127331551 -3.751483867 0.5999655614 0 -0.6750975801 -4.6666366276 -0.1231879424 0 2.2819897017 1.1156427131 -2.4540007608 0 5.0949918724 1.316738689 1.6401526317 0 -1.4389714806 -0.8451688293 1.0383543702 0 4.1919793968 2.6680877988 -2.3350167898 0 5.6035440964 2.7715778792 -0.2902116618 0 -2.2225761529 0.8954079037 2.2740601822 0 -3.5406598126 0.3546162196 -1.7783171162 0 -3.6849585634 2.8660742649 2.4964665539 0 -5.0030919937 2.3346632339 -1.5532406952 0 -5.0891380783 3.6043077109 0.5787692285 0 0.0369158054 -2.6658167625 -1.4064455996 Gaussian 16 29-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C19H17NO2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1597,-2.2912,.6362;-2.0443,-1.3195,-2.0119;-1.9359,-.6308,.1841;-.6185,-2.5531,-.5381;2.5812,.3082,-.4699;3.3911,.3716,.7058;1.2042,-1.3972,.5622;1.4815,-.5917,-.5182;3.0647,-.4766,1.7984;2.0022,-1.338,1.7334;-1.6038,-1.418,-.879;-1.3794,-3.8489,-.2848;2.8971,1.1582,-1.5613;4.4834,1.2744,.7447;3.9634,2.0246,-1.4929;4.7661,2.0845,-.3303;-2.7897,.4918,.2323;-2.8369,1.2096,1.4358;-3.5777,.9031,-.8499;-3.6608,2.3218,1.5592;-4.3968,2.0221,-.7104;-4.4473,2.7363,.4845;.874,-.6101,-1.4136;3.6748,-.4371,2.6947;1.7494,-1.9928,2.5586;-2.0074,-4.0793,-1.1467;-2.0127,-3.7515,.6;-.6751,-4.6666,-.1232;2.282,1.1156,-2.454;5.095,1.3167,1.6402;-1.439,-.8452,1.0384;4.192,2.6681,-2.335;5.6035,2.7716,-.2902;-2.2226,.8954,2.2741;-3.5407,.3546,-1.7783;-3.685,2.8661,2.4965;-5.0031,2.3347,-1.5532;-5.0891,3.6043,.5788;.0369,-2.6658,-1.4064; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/naproanilide/gaussia #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 naproanilide CONF32 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 38 39 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1143 A 1011 A 1011 1463 1143 77 77 1656.3737426369 39 39 39 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 -0.0364080110 0.000000 3.579651 0.000000 2.711607 2.304011 0.000000 1.432888 2.393053 2.439811 0.000000 3.720765 5.140259 4.659852 4.292992 0.000000 4.187814 6.307897 5.445619 5.116501 1.429109 0.000000 1.376854 4.145456 3.254367 2.422627 2.422775 2.816388 0.000000 2.442952 3.897733 3.489111 2.873597 1.421778 2.464285 1.375839 0.000000 3.617001 6.428897 5.257021 4.830865 2.448483 1.421219 2.416016 2.808239 0.000000 2.346743 5.513752 4.290623 3.674798 2.810683 2.430652 1.418416 2.428483 1.369393 0.000000 2.483560 1.219517 1.363839 1.541318 4.545454 5.537454 3.156321 3.214359 5.463464 4.453537 0.000000 2.375646 3.134103 3.299379 1.523898 5.744773 6.446139 3.661094 4.341526 5.955069 4.670453 2.512559 0.000000 4.921503 5.546155 5.441106 5.213508 1.418971 2.450007 3.729026 2.480813 3.740117 4.229337 5.230735 6.707455 0.000000 5.605290 7.545694 6.719493 6.505714 2.455025 1.417540 4.233614 3.753428 2.487712 3.736081 6.851173 7.853692 2.801334 0.000000 6.134101 6.895260 6.683229 6.546806 2.429589 2.809616 4.852345 3.735616 4.230393 5.055926 6.574309 8.031392 1.375562 2.416642 0.000000 6.426523 7.797236 7.249511 7.109488 2.819339 2.428586 5.060253 4.240996 3.739720 4.859210 7.290007 8.542564 2.422084 1.375494 1.414061 0.000000 4.075133 2.978770 1.411183 3.818293 5.419713 6.200065 4.430377 4.469954 6.137105 5.344485 2.507687 4.593283 6.000060 7.332938 7.136488 7.742313 0.000000 4.677021 4.348725 2.401184 4.793352 5.813828 6.326422 4.887678 5.070688 6.148491 5.476885 3.712537 5.538398 6.470260 7.353115 7.448847 7.854359 1.402074 0.000000 5.136142 2.939665 2.473352 4.560683 6.199254 7.160129 5.491113 5.285887 7.282783 6.544587 3.047044 5.266260 6.518785 8.225681 7.651098 8.443080 1.400516 2.422235 0.000000 6.060340 5.350287 3.685669 6.117180 6.865499 7.366215 6.204311 6.264823 7.288389 6.744958 4.915498 6.832530 7.355123 8.251542 8.217777 8.639443 2.422503 1.389600 2.797105 0.000000 6.417126 4.288958 3.727476 5.936216 7.189495 8.085921 6.684537 6.436194 8.259067 7.629569 4.434374 6.614756 7.394075 9.029657 8.396780 9.171084 2.411119 2.774778 1.393797 2.404712 0.000000 6.820773 5.334492 4.211269 6.609404 7.497141 8.190338 7.002263 6.872599 8.275217 7.730207 5.215637 7.305438 7.785653 9.053281 8.669287 9.272352 2.801648 2.414319 2.428542 1.394746 1.393012 0.000000 2.745586 3.062259 3.232467 2.601818 2.156022 3.433929 2.152372 1.082295 3.890303 3.421497 2.660426 4.103926 2.691071 4.608410 4.061061 4.856255 4.164801 5.020080 4.735493 6.164259 5.933340 6.566391 0.000000 4.475570 7.459084 6.149844 5.775846 3.430182 2.165686 3.401874 3.893133 1.084904 2.129131 6.449511 6.786949 4.611215 2.717597 4.866113 4.086590 6.979612 6.833642 8.182840 7.919059 9.099071 8.995743 4.975205 0.000000 2.512350 5.977859 4.590768 3.938339 3.893396 3.423269 2.153487 3.391349 2.146350 1.083334 4.836460 4.617343 5.312251 4.630241 6.120116 5.837028 5.673459 5.705332 6.955760 6.991794 8.036305 8.066328 4.296174 2.479048 0.000000 3.327584 2.892455 3.697107 2.151496 6.384675 7.237934 4.519861 4.973073 6.883347 5.646870 2.705096 1.091059 7.187404 8.623831 8.545673 9.194599 4.838292 5.943962 5.232436 7.143585 6.567136 7.420734 4.517694 7.765936 5.674255 0.000000 2.617848 3.568899 3.149199 2.162211 6.223330 6.798020 3.986573 4.841910 6.159679 4.819658 2.792805 1.092421 7.272072 8.214589 8.570705 8.993166 4.329475 5.098105 5.120195 6.365654 6.382422 6.930526 4.717632 6.908006 4.591622 1.777200 0.000000 2.629895 4.079806 4.239349 2.154578 5.955876 6.527300 3.832856 4.627292 5.935929 4.657728 3.462300 1.091257 6.982690 7.915715 8.256148 8.673378 5.586357 6.452482 6.322589 7.783552 7.676944 8.330833 4.529955 6.689586 4.496632 1.779804 1.774746 0.000000 5.065587 4.984198 5.272633 5.054047 2.162880 3.430462 4.071084 2.702478 4.607704 4.861392 4.898901 6.538990 1.084943 3.886275 2.139389 3.408760 5.772966 6.429799 6.079001 7.271686 6.961951 7.519639 2.458252 5.555163 5.922198 6.862659 7.173582 6.900131 0.000000 6.195350 8.441359 7.439559 7.236332 3.433479 2.160874 4.864728 4.621432 2.713508 4.076993 7.661478 8.503392 3.886529 1.085201 3.405518 2.140176 8.051722 7.935257 9.032572 8.813648 9.803950 9.716269 5.554753 2.491000 4.794744 9.344998 8.791395 8.497299 4.971470 0.000000 2.192781 3.145689 1.011270 2.464872 4.446020 4.992104 2.741868 3.319088 4.582211 3.545091 2.007824 3.282815 5.438156 6.297048 6.620286 6.997114 2.064357 2.516833 3.346077 3.903553 4.475299 4.709975 3.378940 5.390758 3.714033 3.944311 2.994671 4.066485 5.466889 6.908595 0.000000 7.048556 7.409223 7.401360 7.323297 3.412081 3.893790 5.817859 4.612372 5.314606 6.115239 7.239262 8.815639 2.134237 3.392963 1.084217 2.165420 7.750529 8.108711 8.104858 8.772163 8.764969 9.087994 4.754422 5.933606 7.185939 9.239736 9.398057 9.076277 2.464204 4.294595 7.445147 0.000000 7.491701 8.842548 8.285232 8.193147 3.903225 3.412700 6.120423 5.324923 4.621543 5.826971 8.357308 9.622528 3.397545 2.137179 2.166696 1.083955 8.712993 8.755564 9.386156 9.457824 10.037231 10.080716 5.921704 4.788058 6.757922 10.275986 10.067295 9.735311 4.296141 2.470119 8.027638 2.486856 0.000000 4.302546 4.827743 2.603726 4.730104 5.563354 5.852135 4.464221 4.871199 5.483058 4.809296 3.959309 5.455953 6.402377 6.888560 7.330157 7.552418 2.157119 1.085761 3.405258 2.148060 3.860529 3.397165 5.045218 6.060630 4.919290 6.041205 4.943706 6.251226 6.534078 7.357048 2.273898 8.095215 8.446518 0.000000 5.150014 2.257550 2.719796 4.304924 6.260307 7.363480 5.573228 5.263660 7.557433 6.776468 2.775311 4.956947 6.491373 8.461490 7.692920 8.607679 2.150697 3.399518 1.078929 3.876024 2.157336 3.408097 4.533499 8.526253 7.232166 4.733879 4.985062 6.013641 5.910918 9.337349 3.713518 8.090474 9.574582 4.295528 0.000000 6.696184 6.366824 4.542492 6.926747 7.389692 7.713607 6.769104 6.909210 7.564296 7.113409 5.837616 7.625105 7.918716 8.504342 8.667204 8.945554 3.400737 2.141963 3.881137 1.084068 3.391582 2.155412 6.939484 8.069446 7.290056 8.020327 7.084146 8.524294 7.948309 8.956631 4.576448 9.242758 9.697978 2.464052 4.960042 0.000000 7.269541 4.724212 4.606496 6.644248 7.924776 8.911773 7.545376 7.189280 9.177478 8.565328 5.108045 7.278511 7.987331 9.818246 8.972048 9.848665 3.388747 3.859042 2.139105 3.389596 1.084282 2.150078 6.575021 10.051512 9.012804 7.090738 7.114754 8.354327 7.441088 10.639795 5.434211 9.234267 10.690504 4.944791 2.471832 4.291853 0.000000 7.893667 6.342475 5.294771 7.690801 8.414204 9.076411 8.038759 7.872988 9.199260 8.720494 6.284572 8.370094 8.622274 9.853386 9.419961 10.013146 3.885259 3.397261 3.409136 2.155502 2.155109 1.083614 7.568980 9.880095 9.056114 8.456511 7.973229 9.401331 8.350130 10.491711 5.773454 9.772707 10.760205 4.292939 4.302806 2.488829 2.482915 0.000000 2.080367 2.551541 3.250123 1.093738 4.024309 4.993843 2.616805 2.679137 4.922543 3.934968 2.127744 2.159600 4.777872 6.318506 6.117552 6.788879 4.543757 5.599671 5.110018 6.880764 6.489945 7.270985 2.219629 5.917797 4.371191 2.498985 3.066826 2.481329 4.520748 7.122264 3.386746 6.824759 7.861208 5.597656 4.696845 7.725729 7.101269 8.338583 0.000000 C19H17NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;3;1;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.198,2.2521,.6961;2.0423,1.37,-1.9529;1.9081,.6121,.2187;.5943,2.5529,-.4594;-2.5977,-.3171,-.5223;-3.4223,-.4197,.6404;-1.2389,1.3583,.5806;-1.5001,.5866,-.5281;-3.1122,.3945,1.7633;-2.0515,1.2602,1.739;1.5872,1.4315,-.8232;1.3482,3.842,-.1557;-2.8972,-1.1332,-1.6439;-4.5123,-1.3259,.6369;-3.9617,-2.0039,-1.6164;-4.779,-2.1025,-.4667;2.7644,-.5094,.2425;2.7984,-1.2647,1.4232;3.5673,-.8843,-.842;3.6239,-2.3781,1.5221;4.3879,-2.0051,-.7273;4.4252,-2.7565,.4451;-.8812,.6347,-1.4147;-3.7335,.3252,2.65;-1.8111,1.8893,2.5876;1.9864,4.101,-1.0018;1.9705,3.7183,.7336;.6395,4.6524,.0226;-2.2709,-1.0609,-2.5268;-5.1351,-1.3981,1.5226;1.3997,.7981,1.0729;-4.1777,-2.6211,-2.4812;-5.6148,-2.7926,-.4589;2.1726,-.9786,2.2631;3.5405,-.3069,-1.7531;3.6377,-2.9516,2.442;5.0057,-2.2894,-1.5718;5.0683,-3.6254,.5201;-.0503,2.6913,-1.332; 0.3893624 0.1723316 0.1442410 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= 1011 RedAO= T EigKep= 1.08D-06 NBF= 1011 NBsUse= 1006 1.00D-06 EigRej= 8.83D-07 NBFU= 1006 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= 1124 1124 1124 1124 1124 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -939.778234734268 -939.839373730753 -0.061138996485 -939.839375582536 -0.000001851782 -939.839588198777 -0.000212616241 -939.839627150583 -0.000038951806 -939.839634360573 -0.000007209990 -939.839634664590 -0.000000304017 -939.839634712650 -0.000000048060 -939.839634716762 -0.000000004112 -939.839634717281 -0.000000000519 -939.839634717346 -0.000000000065 -939.839634717412 -0.000000000066 -939.839634717 12 9.354142064263e+02 -5.499187479257e+03 1.967596303487e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772231990 LenY= 3770924398 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. PT33579S 2023-05-29T23:52:19.000 -19.17357 -19.10556 -14.36406 -10.28632 -10.25210 -10.24741 -10.22945 -10.19453 -10.18968 -10.18844 -10.18502 -10.18349 -10.18217 -10.18202 -10.18160 -10.18055 -10.17948 -10.17945 -10.17920 -10.17863 -10.17555 -10.17409 -1.08743 -1.05316 -0.95586 -0.88461 -0.85816 -0.83515 -0.79774 -0.78353 -0.75698 -0.75427 -0.74390 -0.72744 -0.67662 -0.64897 -0.63045 -0.62485 -0.61665 -0.60643 -0.57619 -0.55943 -0.55225 -0.52777 -0.52070 -0.51120 -0.48980 -0.47296 -0.46563 -0.45973 -0.45555 -0.44974 -0.44324 -0.43854 -0.43152 -0.42577 -0.42483 -0.42009 -0.41077 -0.40780 -0.39544 -0.38724 -0.37826 -0.37575 -0.37126 -0.36307 -0.35552 -0.35177 -0.34104 -0.32325 -0.32008 -0.29661 -0.26998 -0.26361 -0.24578 -0.23578 -0.22413 -0.05344 -0.03315 -0.02348 -0.02159 -0.00594 0.00020 0.00496 0.00816 0.00904 0.01709 0.02115 0.02364 0.03070 0.03121 0.03644 0.04320 0.04633 0.04995 0.05077 0.05179 0.05969 0.06367 0.06620 0.07074 0.07385 0.07657 0.07748 0.08111 0.08712 0.09034 0.09271 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1.09525 1.10098 1.10747 1.11781 1.12448 1.12513 1.12845 1.13157 1.13988 1.14259 1.14603 1.15079 1.15245 1.15749 1.16349 1.16812 1.17250 1.17500 1.18001 1.18535 1.18862 1.18866 1.19308 1.19880 1.20277 1.21271 1.21347 1.22105 1.22420 1.23238 1.23656 1.23789 1.24271 1.24778 1.25179 1.25676 1.26269 1.26512 1.26813 1.27119 1.27520 1.27974 1.28588 1.28927 1.29373 1.30340 1.30510 1.31073 1.31556 1.31840 1.31956 1.32518 1.33065 1.33586 1.33729 1.34007 1.34261 1.34558 1.35375 1.35788 1.36306 1.36736 1.37753 1.38126 1.38333 1.39390 1.39615 1.40145 1.40331 1.41004 1.41089 1.41627 1.41907 1.42702 1.43119 1.43662 1.43989 1.45005 1.45660 1.46791 1.47355 1.47521 1.47699 1.47867 1.48804 1.49193 1.49516 1.49704 1.50316 1.50989 1.51532 1.51776 1.51962 1.53025 1.53202 1.53521 1.53697 1.54328 1.54952 1.56080 1.56800 1.57420 1.57809 1.58752 1.58993 1.59510 1.60336 1.60872 1.61827 1.62194 1.62884 1.63616 1.63755 1.64666 1.65295 1.66345 1.67489 1.67631 1.68512 1.70256 1.71278 1.73674 1.74013 1.76933 1.77088 1.77858 1.78338 1.79671 1.79779 1.81368 1.82879 1.83809 1.84754 1.85463 1.86216 1.86846 1.87940 1.89569 1.90239 1.90774 1.91871 1.93007 1.93943 1.95318 1.95699 1.96862 1.97255 1.97650 1.98484 1.99364 2.00447 2.00752 2.01015 2.02086 2.02639 2.03353 2.03859 2.04074 2.04401 2.06186 2.06992 2.08503 2.09225 2.10057 2.10563 2.11264 2.12204 2.12776 2.13756 2.15144 2.16558 2.16955 2.17755 2.18411 2.19583 2.20497 2.21581 2.23117 2.28600 2.30076 2.31904 2.32469 2.33953 2.35157 2.35239 2.36201 2.37665 2.38172 2.39485 2.40830 2.41128 2.42024 2.43079 2.44529 2.46835 2.47311 2.48032 2.49288 2.49415 2.52002 2.53425 2.54744 2.56204 2.56766 2.58745 2.60399 2.61153 2.61977 2.62817 2.63422 2.65551 2.66130 2.68617 2.70127 2.70825 2.71803 2.71997 2.72524 2.74762 2.76457 2.76846 2.77451 2.78219 2.78695 2.79324 2.79545 2.79785 2.81353 2.81655 2.82141 2.82609 2.83026 2.83762 2.84605 2.85594 2.86142 2.86667 2.86953 2.87180 2.87883 2.88039 2.88297 2.89211 2.89374 2.90055 2.90430 2.90566 2.91118 2.91423 2.92175 2.92696 2.93230 2.93932 2.94568 2.94987 2.96434 2.96816 2.97865 2.99789 3.00466 3.01244 3.02274 3.03180 3.03449 3.04900 3.05531 3.06258 3.06447 3.07332 3.09164 3.10226 3.11613 3.12350 3.13445 3.13799 3.14773 3.15775 3.16883 3.17381 3.18450 3.19203 3.20164 3.21659 3.22241 3.22789 3.23768 3.24534 3.24898 3.25270 3.26347 3.26633 3.27629 3.28108 3.28635 3.28769 3.30435 3.32104 3.32328 3.34002 3.34145 3.34682 3.34939 3.35818 3.36448 3.36970 3.37489 3.38103 3.39176 3.39387 3.39599 3.40239 3.41185 3.41791 3.42669 3.43567 3.44974 3.45479 3.46648 3.48361 3.49121 3.49674 3.51506 3.52352 3.53206 3.53688 3.54334 3.55206 3.56838 3.57212 3.57910 3.58237 3.59211 3.60328 3.61518 3.61827 3.62325 3.64331 3.64578 3.66417 3.67218 3.68502 3.69045 3.69805 3.70242 3.71327 3.71973 3.72711 3.74480 3.75200 3.75384 3.76061 3.76810 3.77579 3.78268 3.79165 3.79325 3.80426 3.80507 3.81418 3.81945 3.83117 3.84613 3.86516 3.88426 3.90424 3.90971 3.93273 3.94103 3.95380 3.95765 3.98291 3.98762 4.00455 4.01253 4.03253 4.05690 4.07731 4.09181 4.10505 4.14400 4.15270 4.16743 4.17242 4.17622 4.17859 4.18543 4.19544 4.19988 4.20312 4.21638 4.23463 4.24065 4.25077 4.25622 4.26549 4.28131 4.28455 4.29001 4.30331 4.31605 4.31865 4.32784 4.32965 4.33199 4.33446 4.34847 4.35134 4.36225 4.37053 4.37433 4.38527 4.41175 4.41532 4.41817 4.43231 4.44947 4.45892 4.46011 4.47094 4.47403 4.47676 4.48424 4.48656 4.50475 4.52522 4.53091 4.53992 4.54269 4.54837 4.55470 4.56182 4.57257 4.57651 4.58979 4.59717 4.62928 4.64327 4.65867 4.67082 4.68174 4.69276 4.70146 4.71002 4.72587 4.74104 4.74453 4.76318 4.77950 4.79258 4.80854 4.81802 4.82303 4.86386 4.86816 4.89449 4.90067 4.92453 4.93320 4.96320 4.99717 5.01259 5.01657 5.04181 5.07121 5.14381 5.16366 5.20279 5.21954 5.23164 5.26521 5.32161 5.34176 5.34743 5.38611 5.43726 5.45791 5.47390 5.49287 5.52182 5.57091 5.57628 5.60620 5.65261 5.67468 5.70479 5.71206 5.72760 5.77780 5.79743 5.81142 5.84817 5.89990 5.91341 5.91503 5.93384 5.94970 5.95752 5.97684 5.99897 6.01494 6.06663 6.08217 6.14114 6.16697 6.19739 6.27357 6.35197 6.36492 6.41838 6.52467 6.58120 6.65843 6.67449 6.80751 6.85733 6.98365 7.07956 7.08263 7.08582 7.10603 7.12332 7.12411 7.13317 7.14272 7.14681 7.15608 7.16791 7.18088 7.22204 7.23577 7.24781 7.25021 7.27545 7.29159 7.29969 7.30267 7.31842 7.32195 7.32750 7.34227 7.34825 7.36382 7.37011 7.38522 7.39333 7.41947 7.44087 7.44493 7.46059 7.46812 7.48507 7.49424 7.50673 7.51644 7.52423 7.53203 7.54726 7.56477 7.58641 7.59509 7.61076 7.61862 7.62238 7.64654 7.65185 7.66116 7.68295 7.74740 7.77118 7.84257 7.85696 7.85934 7.86481 7.87442 7.90916 7.92933 7.93011 7.93693 7.95976 7.96317 7.97033 7.98285 7.99239 8.02095 8.02953 8.05613 8.09484 8.10825 8.17754 8.18147 8.20350 8.23671 8.25969 8.27994 8.29525 8.30570 8.37027 8.39508 8.44143 8.44698 8.46903 8.48794 8.49969 8.51706 8.55711 8.60354 8.67902 8.70572 9.32466 9.38364 9.43328 10.37812 10.63623 10.84707 11.24314 11.39675 14.42483 14.44565 14.49960 14.52228 14.59481 14.69950 14.86565 15.05033 15.10508 15.13334 23.96970 23.99875 24.30542 24.44181 24.48401 24.83016 24.93270 24.94680 24.99248 25.12824 25.16029 25.28401 25.37245 25.41506 25.44654 25.47473 25.68779 25.80041 25.82480 36.15467 50.29310 50.48814 1-A. Mulliken charges: 1 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 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.653668 -0.744908 -0.705513 0.459487 0.553208 0.252561 0.337270 -0.447971 -0.052704 -0.210388 0.598792 -0.438178 -0.250155 -0.165842 -0.361045 -0.398724 0.642723 -0.501166 0.145134 -0.132058 -0.190556 -0.295976 0.163658 0.129702 0.136894 0.170587 0.157829 0.145559 0.133293 0.127055 0.238818 0.131000 0.132074 0.126757 0.178834 0.132153 0.132204 0.133073 0.190185 -0.00000 -0.9436 -0.0494 2.2705 2.4593 -127.6559 -123.1749 -126.1568 0.1614 1.8164 2.8171 -1.9933 2.4876 -0.4943 0.1614 1.8164 2.8171 -10.6982 36.7381 17.5322 18.9661 -48.6648 12.5316 -14.7091 -10.3018 -3.6811 -2.5736 -7107.2024 -2612.6993 -1121.4420 55.5678 -171.3162 8.7249 -29.1415 -1.4314 36.7049 -1487.3319 -1325.8559 -621.9253 47.3426 45.8335 -21.9016 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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) GINC-BELVIS25 APULGAR 2023-05-29T00:00:00.000 0 Single Point naproanilide CONF32 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-939.8396347 RMSD=2.877e-09 Dipole=0.3598315,-0.0098029,0.8981106 Quadrupole=-1.4464963,1.9781746,-0.5316782,0.1981573,-1.3639348,-2.0142069 PG=C01 [X(C19H17N1O2)] 0 0.1596661944 -2.2911767315 0.6362255283 0 -2.0442796884 -1.319548519 -2.0118793543 0 -1.9359426323 -0.630807314 0.1841087213 0 -0.6184771072 -2.5531445449 -0.5380976208 0 2.5812224758 0.3081593592 -0.4699444413 0 3.3911305511 0.3716382396 0.7057984762 0 1.2042097662 -1.3972063363 0.5622395561 0 1.4815414263 -0.5917455886 -0.5181555077 0 3.0647041465 -0.4765839671 1.7984234262 0 2.002201315 -1.3380348976 1.7333985631 0 -1.6037921576 -1.4179663687 -0.8789598569 0 -1.3794266963 -3.8489308268 -0.2848007972 0 2.8971223667 1.1582250992 -1.5613077956 0 4.4833750972 1.2743595229 0.7447248585 0 3.9633922653 2.0245728421 -1.4928983702 0 4.7661502782 2.0844675077 -0.3303321709 0 -2.7896606107 0.4918143889 0.2323230474 0 -2.8369098122 1.2096484323 1.4357732422 0 -3.5777070059 0.9030880907 -0.8499350262 0 -3.6607839905 2.3218444945 1.5592192418 0 -4.3968443436 2.0221070514 -0.7103649677 0 -4.4472935629 2.7363340653 0.4845481561 0 0.8739720257 -0.6100840486 -1.413636738 0 3.6747693236 -0.4371184569 2.6946822725 0 1.7494099728 -1.9928037886 2.5586177185 0 -2.0074481483 -4.0793395698 -1.1467233619 0 -2.0127331551 -3.751483867 0.5999655614 0 -0.6750975801 -4.6666366276 -0.1231879424 0 2.2819897017 1.1156427131 -2.4540007608 0 5.0949918724 1.316738689 1.6401526317 0 -1.4389714806 -0.8451688293 1.0383543702 0 4.1919793968 2.6680877988 -2.3350167898 0 5.6035440964 2.7715778792 -0.2902116618 0 -2.2225761529 0.8954079037 2.2740601822 0 -3.5406598126 0.3546162196 -1.7783171162 0 -3.6849585634 2.8660742649 2.4964665539 0 -5.0030919937 2.3346632339 -1.5532406952 0 -5.0891380783 3.6043077109 0.5787692285 0 0.0369158054 -2.6658167625 -1.4064455996