Gaussian 16 GINC-CIBELES06 ALCAMI Optimization naproanilide CONF34 gas EM64L-G16RevC.01 9-Sep-2024 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:.303,-1.9962,.6765;-2.4606,-1.8017,-1.5317;-1.9738,-.5763,.3364;-.6807,-2.5734,-.1545;3.2002,.183,.5357;3.1356,.6827,-.7896;1.2116,-1.1346,.1467;2.2239,-.7293,.9788;2.0871,.2407,-1.6202;1.1433,-.6441,-1.1762;-1.7975,-1.5951,-.5396;-1.2733,-3.7537,.5976;4.251,.6216,1.3761;4.1135,1.6025,-1.2313;5.1816,1.5116,.9216;5.114,2.01,-.3962;-2.8996,.4728,.2979;-2.8108,1.4278,1.3117;-3.884,.6085,-.6798;-3.687,2.4964,1.354;-4.7533,1.688,-.6244;-4.6673,2.6353,.3827;2.271,-1.1169,1.9893;2.0233,.6162,-2.6339;.3553,-.9434,-1.8536;-.5013,-4.4904,.8156;-2.041,-4.2304,-.0089;-1.7258,-3.4398,1.5384;4.3071,.2417,2.3888;4.056,1.9825,-2.2441;-1.3247,-.5451,1.1072;5.9793,1.8392,1.5751;5.8583,2.715,-.7411;-2.0449,1.336,2.0738;-3.9737,-.1128,-1.4749;-3.5983,3.2241,2.1497;-5.5116,1.7838,-1.3904;-5.3528,3.4712,.4107;-.241,-2.9333,-1.0914; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6479776/Gau-78078.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6479776/" chk=opt-b3lyp-pople.chk #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 CONF34 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 1.4112 1.3596 1.211 1.3551 1.3997 1.0082 1.5339 1.5199 1.0957 1.4179 1.4078 1.4152 1.4088 1.4133 1.3717 1.4126 1.0833 1.3677 1.0829 1.0814 1.0892 1.0883 1.0901 1.3656 1.0831 1.3654 1.0832 1.4105 1.082 1.0817 1.3955 1.3941 1.3826 1.0844 1.3871 1.0772 1.387 1.0819 1.3853 1.0821 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 119.7006 129.1784 115.7055 115.0668 113.2399 107.3359 110.9862 109.6109 106.6829 108.9324 119.4039 118.6662 121.9299 118.3251 119.3389 122.3358 116.3569 123.5545 120.0825 120.8223 119.6885 119.4891 121.6766 119.1388 119.1833 119.6881 121.7218 118.5883 125.9196 119.7037 114.3234 110.3622 109.8397 111.4265 108.3707 108.4394 108.3211 120.6841 119.0162 120.2996 120.669 118.9358 120.3949 120.5726 119.9158 119.5116 120.0687 120.2465 119.6848 116.7957 124.0022 119.2021 120.717 119.8439 119.4387 119.3527 120.7492 119.898 120.257 119.3719 120.3708 121.4879 118.67 119.842 118.9831 120.486 120.5309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -74.6736 164.2155 45.283 -173.0395 7.8601 -2.0734 -179.3925 -179.3645 3.3164 -176.9487 3.0709 0.3567 -179.6237 157.6877 -24.8118 -82.4936 95.007 35.3037 -147.1957 -60.625 179.9494 59.9111 176.0058 56.5802 -63.4581 59.6211 -59.8045 -179.8427 -0.0887 179.7575 179.9593 -0.1945 -0.2458 179.771 179.7046 -0.2786 0.2157 -179.8612 -179.735 0.1881 0.2288 179.8133 -179.6124 -0.028 0.0355 -179.8086 179.8752 0.0311 -178.6906 1.2926 0.443 -179.5738 178.7666 -0.7401 -0.3019 -179.8086 -0.0377 179.4844 -179.622 -0.0998 -0.0758 179.949 -179.998 0.0269 0.1076 -179.9447 179.9495 -0.1028 -0.0888 179.9632 179.8864 -0.0616 -179.8306 0.4235 0.1507 -179.5951 179.9642 -0.1564 -0.0157 179.8636 -0.1852 -179.9918 179.5617 -0.2449 -0.0865 179.843 -179.9669 -0.0374 0.082 -179.8268 179.8867 -0.0221 0.0538 179.9626 -179.8749 0.0339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1652.7361492979 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= 1.20D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 5.91D-07 NBFU= 583 Berny optimization. local minimum Step number 15 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00245 0.00424 0.00552 0.01902 0.01913 0.01923 0.01944 0.02021 0.02033 0.02105 0.02111 0.02137 0.02167 0.02201 0.02209 0.02214 0.02228 0.02233 0.02235 0.02246 0.02255 0.02268 0.02271 0.02274 0.02280 0.02294 0.02305 0.02346 0.02391 0.02742 0.03470 0.05127 0.05771 0.05815 0.05943 0.07886 0.13818 0.15581 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16009 0.16018 0.16044 0.16080 0.16116 0.16477 0.18023 0.19990 0.21745 0.22000 0.22014 0.22208 0.22314 0.22984 0.23561 0.23752 0.24094 0.24341 0.24900 0.25099 0.26145 0.29380 0.30755 0.33641 0.34731 0.34833 0.34981 0.35078 0.35473 0.35527 0.35609 0.35627 0.35640 0.35690 0.35751 0.35761 0.35778 0.35800 0.35848 0.36185 0.37299 0.38683 0.40515 0.40959 0.41805 0.42400 0.43099 0.43639 0.44320 0.44898 0.45875 0.46325 0.46940 0.47925 0.48102 0.48720 0.49292 0.49890 0.50498 0.50890 0.53565 0.56425 0.63801 1.00719 -5.35944789e-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 2.70847 2.60640 2.30471 2.57744 2.66687 1.91139 2.91220 2.88030 2.06652 2.70561 2.67206 2.68651 2.67554 2.68294 2.60279 2.67835 2.04843 2.59948 2.05000 2.04405 2.06211 2.06173 2.06438 2.59588 2.05027 2.59594 2.05060 2.67713 2.04901 2.04835 2.64960 2.64659 2.62599 2.05175 2.63394 2.03892 2.63574 2.04858 2.63241 2.04899 2.04774 2.08990 2.25678 1.99955 2.02477 1.97368 1.86447 1.92706 1.92056 1.85977 1.91876 2.08022 2.07068 2.13228 2.06634 2.07938 2.13746 2.02403 2.15570 2.10315 2.10738 2.09961 2.07618 2.12295 2.07632 2.08389 2.08632 2.11325 2.08355 2.20189 2.09001 1.99068 1.91693 1.91332 1.92544 1.90835 1.89732 1.90227 2.10749 2.07430 2.10139 2.10811 2.07299 2.10209 2.10421 2.09340 2.08557 2.09649 2.09830 2.08839 2.04525 2.15029 2.08764 2.10118 2.08916 2.09285 2.08175 2.09010 2.11132 2.09873 2.08497 2.09948 2.11619 2.07401 2.09299 2.08087 2.10020 2.10211 -1.36711 2.80071 0.71479 -2.95823 0.20997 -0.04562 3.13378 -3.11420 0.06520 -3.03130 0.11373 0.03640 -3.10175 2.81359 -0.36316 -1.38626 1.72018 0.69331 -2.48344 -1.07339 3.11266 1.01771 3.06104 0.96390 -1.13104 1.01789 -1.07925 3.10900 0.00265 -3.14096 3.14119 -0.00242 -0.00106 3.13454 -3.13949 -0.00389 0.00192 -3.13941 3.14036 -0.00097 0.00001 3.13387 -3.13950 -0.00564 0.00132 -3.14038 3.14081 -0.00089 -3.11903 0.02848 -0.00318 -3.13886 3.11966 -0.00992 0.00583 -3.12375 -0.00421 3.12558 -3.13803 -0.00824 -0.00026 3.14137 3.14106 -0.00050 0.00035 3.14154 -3.14114 0.00005 -0.00090 3.14109 3.14066 -0.00054 -3.13610 0.00916 0.00218 -3.13575 3.13775 -0.00696 -0.00031 3.13816 -0.00246 -3.14121 3.13547 -0.00329 -0.00129 3.14094 -3.13973 0.00251 0.00085 -3.14018 3.13958 -0.00145 0.00103 -3.14113 -3.14121 -0.00019 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 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 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0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00000 -0.00003 0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00000 -0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00011 -0.00014 -0.00014 0.00008 0.00011 -0.00000 -0.00001 -0.00004 -0.00004 -0.00016 -0.00017 -0.00013 -0.00013 -0.00000 0.00000 0.00001 0.00001 0.00005 0.00006 -0.00015 -0.00014 -0.00013 -0.00014 -0.00014 -0.00013 -0.00018 -0.00017 -0.00016 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00004 0.00004 0.00002 0.00002 -0.00004 -0.00007 -0.00002 -0.00005 -0.00000 0.00002 -0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 2.70850 2.60634 2.30474 2.57744 2.66688 1.91139 2.91219 2.88027 2.06652 2.70561 2.67205 2.68652 2.67553 2.68295 2.60281 2.67836 2.04844 2.59949 2.05000 2.04405 2.06211 2.06174 2.06438 2.59587 2.05027 2.59594 2.05060 2.67714 2.04901 2.04836 2.64960 2.64660 2.62599 2.05176 2.63394 2.03892 2.63574 2.04858 2.63242 2.04900 2.04774 2.08988 2.25679 1.99956 2.02475 1.97366 1.86446 1.92703 1.92059 1.85977 1.91878 2.08023 2.07068 2.13227 2.06633 2.07938 2.13747 2.02406 2.15569 2.10312 2.10739 2.09960 2.07618 2.12295 2.07634 2.08387 2.08634 2.11326 2.08353 2.20188 2.08999 1.99070 1.91695 1.91332 1.92544 1.90833 1.89732 1.90227 2.10749 2.07430 2.10140 2.10810 2.07298 2.10210 2.10422 2.09340 2.08557 2.09650 2.09831 2.08838 2.04524 2.15031 2.08763 2.10119 2.08916 2.09283 2.08176 2.09011 2.11131 2.09873 2.08495 2.09950 2.11620 2.07399 2.09299 2.08086 2.10022 2.10211 -1.36722 2.80058 0.71464 -2.95814 0.21008 -0.04562 3.13377 -3.11423 0.06516 -3.03147 0.11357 0.03627 -3.10188 2.81358 -0.36316 -1.38625 1.72019 0.69336 -2.48338 -1.07354 3.11252 1.01758 3.06090 0.96377 -1.13117 1.01771 -1.07941 3.10883 0.00263 -3.14097 3.14117 -0.00243 -0.00107 3.13454 -3.13949 -0.00389 0.00192 -3.13940 3.14037 -0.00096 0.00003 3.13389 -3.13948 -0.00562 0.00133 -3.14037 3.14082 -0.00088 -3.11899 0.02852 -0.00316 -3.13885 3.11962 -0.00999 0.00582 -3.12379 -0.00421 3.12560 -3.13804 -0.00822 -0.00026 3.14136 3.14106 -0.00050 0.00035 3.14154 -3.14114 0.00005 -0.00090 3.14109 3.14065 -0.00054 -3.13611 0.00914 0.00217 -3.13576 3.13777 -0.00693 -0.00031 3.13818 -0.00245 -3.14121 3.13547 -0.00329 -0.00129 3.14094 -3.13974 0.00249 0.00085 -3.14018 3.13959 -0.00144 0.00103 -3.14113 -3.14121 -0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000004 0.000672 0.000149 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.830198e-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 1.4333 1.3792 1.2196 1.3639 1.4112 1.0115 1.5411 1.5242 1.0936 1.4317 1.414 1.4216 1.4158 1.4198 1.3773 1.4173 1.084 1.3756 1.0848 1.0817 1.0912 1.091 1.0924 1.3737 1.085 1.3737 1.0851 1.4167 1.0843 1.0839 1.4021 1.4005 1.3896 1.0857 1.3938 1.079 1.3948 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 38 119.7423 129.3039 114.5656 116.0109 113.0834 106.826 110.4127 110.0401 106.557 109.9369 119.1878 118.6414 122.1706 118.3927 119.1397 122.4676 115.9684 123.5125 120.5015 120.7439 120.2988 118.9565 121.6362 118.9642 119.3981 119.5372 121.0804 119.3789 126.1589 119.7488 114.0575 109.832 109.6251 110.3198 109.3403 108.7082 108.9919 120.7503 118.8488 120.401 120.7857 118.7736 120.4407 120.5626 119.943 119.4944 120.1203 120.2237 119.656 117.1842 123.2023 119.6132 120.3885 119.6999 119.9113 119.2758 119.7541 120.9699 120.2481 119.4602 120.2914 121.249 118.8317 119.9193 119.2253 120.3326 120.4421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -78.3295 160.469 40.9542 -169.4939 12.0306 -2.6136 179.5525 -178.4303 3.7359 -173.681 6.5165 2.0855 -177.7171 161.2066 -20.8077 -79.4266 98.5591 39.7239 -142.2904 -61.5008 178.3421 58.3108 175.3847 55.2276 -64.8038 58.3208 -61.8362 178.1324 0.1518 -179.9637 179.9769 -0.1386 -0.0609 179.5957 -179.8796 -0.223 0.1097 -179.875 179.9293 -0.0554 0.0006 179.5572 -179.8799 -0.3232 0.0756 -179.9304 179.9552 -0.0508 -178.7072 1.6316 -0.1824 -179.8436 178.7436 -0.5683 0.3343 -178.9777 -0.2413 179.0825 -179.7961 -0.4723 -0.0152 179.987 179.9693 -0.0285 0.0199 179.9969 -179.974 0.003 -0.0515 179.9715 179.9463 -0.0307 -179.6851 0.5248 0.1248 -179.6653 179.78 -0.3987 -0.0179 179.8034 -0.1407 -179.9778 179.6489 -0.1882 -0.0742 179.9628 -179.8932 0.1438 0.0487 -179.9189 179.8845 -0.0831 0.0592 -179.9732 -179.9782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0363551721 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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8.286516 8.327654 5.586788 4.698849 7.717093 7.101809 8.334327 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 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0.4430038 0.1522289 0.1286179 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= 603 602 603 603 603 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= 1.26D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 6.15D-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= 603 603 603 603 603 MxSgAt= 39 MxSgA2= 39. 1 4.61994413e-01 -2.75719930e-01 -6.75826051e-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 -0.001017185 -0.004232745 0.011491628 -0.008150099 -0.002144605 -0.012245627 0.001702318 0.001005670 0.003806952 -0.004575313 -0.006808528 -0.005545331 0.000139377 -0.001936985 0.005017226 -0.000465013 0.001827003 -0.005245513 0.005091706 0.004223751 -0.003642267 0.001260873 -0.000524541 0.005076364 0.000502259 0.002235199 -0.004550196 -0.004664747 -0.002008289 -0.003739792 0.005366819 -0.002869131 0.003781395 -0.001536445 -0.003790809 0.001380065 -0.000348364 -0.002247200 0.004733418 -0.001116373 0.001364410 -0.004914609 0.004822818 0.002634622 0.002118905 0.004745571 0.003551828 -0.000196124 -0.001440004 0.001916900 0.000150448 0.003390553 0.000732377 0.004461556 -0.001558281 -0.003310453 -0.004870384 0.000837162 0.003578664 0.004183395 -0.003879810 0.000766593 -0.003839300 -0.003433101 0.004004269 0.000026411 -0.000909029 -0.000810902 0.000339496 0.000258685 0.000666299 -0.001286388 -0.000785241 -0.000672305 0.000883898 0.002108030 -0.000194287 0.000311374 -0.001571140 -0.000120908 -0.001736441 0.000078068 0.001824629 0.001404778 -0.000150204 -0.000651606 0.001277954 -0.000267681 0.000255878 -0.001344195 0.002855020 -0.001423770 0.001087602 0.001276362 0.000597019 0.000943530 0.001188105 0.001094376 -0.000440325 0.001016531 -0.000620096 0.000662288 0.001439382 -0.001810637 -0.000037141 0.000082436 0.001152147 0.001172729 -0.001205189 0.000082297 -0.001155035 -0.001013523 0.001208183 0.000101821 -0.000075335 0.001455684 0.000375435 0.012245627 0.003089931 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -939.771205085462 -939.771207781604 -0.000002696142 -939.771207782318 -0.000000000714 -939.771207807738 -0.000000025420 -939.771207808999 -0.000000001261 -939.771207809316 -0.000000000317 -939.771207809411 -0.000000000095 -939.771207809384 0.000000000027 -939.771207809 8 9.357212743382e+02 -5.468368058652e+03 1.951903391251e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414826702 LenY= 1414456430 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) PT47131.900S Mon Sep 9 13:03:23 2024 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 0.014409 -0.267614 0.153479 -0.244096 0.154300 0.595079 -0.888485 0.018459 -0.064608 0.133900 0.074838 -0.555513 -0.189506 -0.143845 -0.323026 -0.236040 -0.371353 -0.225315 0.726549 -0.276838 -0.480023 -0.064997 0.113891 0.122341 0.141707 0.160941 0.175828 0.157299 0.116876 0.118329 0.262110 0.125326 0.124736 0.102966 0.164597 0.124671 0.127227 0.123435 0.197967 -0.00000 -19.17194 -19.10709 -14.36588 -10.28942 -10.25482 -10.24979 -10.23134 -10.19617 -10.19155 -10.19067 -10.18976 -10.18499 -10.18412 -10.18372 -10.18361 -10.18261 -10.18142 -10.18125 -10.18064 -10.18050 -10.17706 -10.17558 -1.08892 -1.05712 -0.95855 -0.88736 -0.86007 -0.83727 -0.80302 -0.78239 -0.75879 -0.75620 -0.74848 -0.72925 -0.67534 -0.64493 -0.64097 -0.62922 -0.61529 -0.60939 -0.57843 -0.56263 -0.55410 -0.52900 -0.52180 -0.51228 -0.49247 -0.48006 -0.46363 -0.46202 -0.45810 -0.44691 -0.44469 -0.44106 -0.43302 -0.42793 -0.42676 -0.42005 -0.41122 -0.40663 -0.40041 -0.39383 -0.37767 -0.37453 -0.37239 -0.35978 -0.35850 -0.35526 -0.34199 -0.32571 -0.32052 -0.29631 -0.27050 -0.26377 -0.25014 -0.23515 -0.22243 -0.05687 -0.03223 -0.02325 -0.02098 -0.00496 0.00083 0.00526 0.00862 0.00971 0.01743 0.02224 0.02414 0.03244 0.03378 0.03648 0.04474 0.04590 0.04997 0.05083 0.05387 0.05976 0.06586 0.06850 0.07141 0.07291 0.07557 0.07916 0.08306 0.08709 0.08949 0.09325 0.09677 0.10343 0.10366 0.10873 0.11209 0.11728 0.12336 0.12493 0.13019 0.13196 0.13293 0.13644 0.13980 0.14150 0.14397 0.14787 0.15375 0.15820 0.15908 0.16134 0.16358 0.16759 0.17216 0.17371 0.17572 0.17856 0.18335 0.18809 0.18942 0.19057 0.19456 0.19575 0.19747 0.19917 0.20112 0.20228 0.20386 0.20596 0.20875 0.20977 0.21224 0.21675 0.21977 0.22278 0.22551 0.22888 0.23005 0.23300 0.23454 0.23741 0.23943 0.24413 0.24653 0.25037 0.25505 0.25608 0.26167 0.26273 0.27055 0.27357 0.27415 0.27478 0.28160 0.28371 0.28522 0.28818 0.29609 0.29810 0.30081 0.30292 0.30653 0.30848 0.31373 0.31689 0.32377 0.32444 0.33038 0.33116 0.33940 0.34015 0.34586 0.34748 0.35170 0.35284 0.36190 0.37169 0.37618 0.38315 0.38910 0.39201 0.40620 0.40889 0.41194 0.43576 0.45240 0.45508 0.46803 0.47668 0.48029 0.48650 0.49650 0.49714 0.50695 0.51303 0.52262 0.52508 0.53286 0.53487 0.53904 0.54165 0.54512 0.54656 0.54941 0.55379 0.55548 0.56581 0.57044 0.57202 0.57792 0.58001 0.58659 0.59260 0.59689 0.59960 0.60794 0.61304 0.62331 0.62704 0.63383 0.63684 0.64275 0.64881 0.65568 0.66127 0.67355 0.67697 0.67971 0.68516 0.68911 0.69482 0.69789 0.70122 0.70522 0.70898 0.71283 0.71429 0.72002 0.72461 0.73063 0.73665 0.73942 0.74536 0.74634 0.75062 0.75840 0.76283 0.76697 0.77939 0.78808 0.79325 0.81658 0.81977 0.82091 0.82842 0.83201 0.84371 0.84870 0.85490 0.85776 0.86210 0.86623 0.87022 0.89119 0.89347 0.90321 0.91457 0.91631 0.92234 0.92491 0.92955 0.94094 0.94491 0.95230 0.95412 0.96780 0.98445 0.98918 0.99859 1.00851 1.01919 1.02093 1.03235 1.03434 1.03838 1.05182 1.06067 1.07264 1.07530 1.08300 1.09834 1.09966 1.10783 1.11839 1.12452 1.13254 1.13839 1.14267 1.14421 1.15226 1.15985 1.18063 1.20927 1.21566 1.23603 1.25184 1.27537 1.27969 1.32049 1.32179 1.32438 1.33098 1.33589 1.34232 1.35880 1.38048 1.40808 1.43427 1.46012 1.47655 1.48230 1.48814 1.48977 1.49367 1.50205 1.50927 1.51272 1.51760 1.51922 1.53347 1.54463 1.54837 1.56134 1.56419 1.56493 1.56835 1.57096 1.57432 1.58088 1.58372 1.59805 1.60820 1.61486 1.62372 1.64753 1.65024 1.65684 1.66628 1.67007 1.68247 1.69255 1.70492 1.71055 1.73220 1.73645 1.73681 1.74335 1.75043 1.76194 1.76298 1.76938 1.77274 1.77947 1.78894 1.82117 1.83053 1.84295 1.85086 1.86454 1.87003 1.88162 1.88989 1.89381 1.89787 1.90673 1.91457 1.91618 1.92112 1.92882 1.94266 1.94426 1.94671 1.96352 1.96451 1.96987 1.97539 1.98466 1.99997 2.00918 2.01574 2.01916 2.02821 2.03290 2.04339 2.06491 2.07983 2.08654 2.09602 2.09927 2.12293 2.14033 2.14422 2.15425 2.17092 2.18702 2.19853 2.22530 2.23977 2.24315 2.26097 2.28893 2.31580 2.34082 2.35353 2.37059 2.38156 2.39290 2.39469 2.39957 2.40712 2.41787 2.42159 2.44651 2.45752 2.46382 2.47720 2.48502 2.50022 2.54603 2.55939 2.56705 2.57845 2.59341 2.62394 2.63456 2.64878 2.64995 2.65440 2.67006 2.68533 2.68713 2.69312 2.69398 2.69719 2.70860 2.71978 2.72550 2.73301 2.74485 2.75229 2.75502 2.76008 2.76086 2.76704 2.77257 2.78025 2.78824 2.79031 2.79763 2.80354 2.80807 2.81682 2.83285 2.83747 2.84082 2.84832 2.87812 2.88995 2.89687 2.90474 2.90935 2.92165 2.92697 2.93286 2.93522 2.94178 2.95892 2.97978 3.02480 3.04845 3.06515 3.07215 3.07869 3.08792 3.10213 3.10581 3.15281 3.17805 3.19354 3.20682 3.23481 3.26068 3.30454 3.33109 3.34248 3.35074 3.36575 3.37129 3.38283 3.39551 3.44695 3.45505 3.48073 3.48992 3.52503 3.53517 3.53863 3.56557 3.61675 3.62604 3.64313 3.67654 3.67964 3.74207 3.80390 3.81751 3.89363 3.92942 3.94657 3.99248 4.03019 4.03619 4.04948 4.05949 4.08388 4.14756 4.15197 4.17703 4.18078 4.19946 4.22985 4.28107 4.41388 4.82023 4.83106 4.84675 4.85237 5.05633 5.11930 5.15284 5.29666 5.42987 5.77679 5.87192 23.55504 23.62143 23.79461 23.81988 23.89848 23.90762 23.94394 23.94989 23.95466 23.96782 23.98338 24.00361 24.06541 24.09898 24.11035 24.12281 24.17560 24.19030 24.19373 35.63304 49.96300 50.03931 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 0.000433 -0.275407 0.111892 -0.210083 0.133340 0.567346 -0.868216 0.005097 -0.069842 0.115499 0.074720 -0.533540 -0.182658 -0.120598 -0.318884 -0.236816 -0.290982 -0.188130 0.679107 -0.276088 -0.530187 -0.081277 0.117070 0.124693 0.143677 0.161215 0.176578 0.159347 0.119200 0.120215 0.265743 0.127354 0.126676 0.107043 0.167562 0.126506 0.129132 0.125011 0.198252 -0.00000 5.72255805e-01 -3.21823085e-01 -6.24145844e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4545 -0.8180 -1.5864 2.3025 -128.8379 -125.3444 -125.6334 1.4548 2.4132 -3.2690 -2.2327 1.2608 0.9719 1.4548 2.4132 -3.2690 17.5273 29.6723 -2.7605 -19.3252 -60.8007 -4.2315 20.7673 -6.8468 -13.2526 1.9806 -8174.2510 -2425.6620 -860.7890 -90.9657 -202.0728 42.0898 13.0586 -8.2410 -24.9446 -1734.2989 -1515.9005 -579.2061 -78.2662 64.5049 -6.5341 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -939.7712078 7.698E-9 6.674E-6 -1.5650108,1.177576,0.3874348,-1.0578656,-1.7779856,-2.4698918 C01 [X(C19H17N1O2)] 0.5579959 0.3017707 0.6466683 0.000023494 0.000024672 -0.000008353 -0.000011006 -0.000007124 -0.000017539 0.000000872 0.000003995 0.000007497 -0.000012020 -0.000013917 -0.000006013 -0.000008714 -0.000005721 -0.000001187 -0.000003322 -0.000000809 -0.000003316 -0.000027709 -0.000028998 0.000014742 0.000009665 0.000007929 -0.000001022 0.000005647 0.000005422 -0.000002961 0.000000288 0.000000699 0.000002969 0.000014909 0.000002053 0.000013711 0.000005116 0.000006150 0.000000667 0.000004526 0.000000521 0.000005456 0.000004964 0.000004895 -0.000000907 -0.000001079 -0.000003304 0.000005762 -0.000002239 0.000001260 -0.000007020 0.000000218 0.000000675 -0.000000732 0.000000020 -0.000003515 -0.000001363 -0.000001424 0.000001558 -0.000001151 -0.000001146 0.000001932 0.000000810 -0.000002230 -0.000000740 -0.000001337 -0.000001859 0.000004660 0.000002429 0.000001012 -0.000001035 0.000001340 -0.000002281 -0.000001128 -0.000000621 -0.000001122 -0.000002205 -0.000002175 0.000001447 -0.000002302 -0.000001048 -0.000001647 -0.000000054 -0.000002946 0.000000442 0.000001381 0.000001009 -0.000000197 -0.000000678 -0.000000157 -0.000001557 -0.000000380 -0.000000334 -0.000000445 0.000001650 0.000001044 0.000000654 0.000000411 -0.000000392 0.000000568 0.000000526 0.000000785 0.000001263 0.000000523 0.000002237 -0.000001181 0.000000725 0.000000397 0.000002778 -0.000001979 0.000001952 0.000000091 -0.000001093 -0.000000354 -0.000000732 -0.000000612 -0.000000442 0.000003939 0.000003958 -0.000001438 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:.2768,-1.955,.6866;-2.5585,-1.8635,-1.5021;-2.0124,-.5697,.325;-.6983,-2.5641,-.1693;3.2417,.1739,.557;3.1724,.7073,-.7699;1.2114,-1.0921,.1535;2.2425,-.7276,.9908;2.0963,.3102,-1.5998;1.1311,-.5657,-1.16;-1.857,-1.6164,-.5355;-1.235,-3.7835,.5711;4.3203,.5687,1.3947;4.1767,1.6119,-1.2046;5.2761,1.4457,.9426;5.2056,1.9744,-.3697;-2.9525,.4823,.2925;-2.7991,1.5079,1.2363;-4.0108,.5371,-.6232;-3.6911,2.5729,1.2682;-4.8953,1.6134,-.5791;-4.7467,2.6329,.3586;2.2809,-1.1474,1.9895;2.0308,.7143,-2.6044;.3166,-.8327,-1.8197;-.4245,-4.4903,.7565;-2.0059,-4.2674,-.0304;-1.6664,-3.4858,1.5295;4.3772,.165,2.4001;4.1178,2.0134,-2.211;-1.3136,-.5178,1.0545;6.0932,1.7381,1.5928;5.9675,2.6657,-.7111;-1.976,1.4696,1.9433;-4.1291,-.2492,-1.3524;-3.5581,3.3578,2.004;-5.7117,1.6489,-1.2917;-5.4423,3.4635,.3814;-.2384,-2.8729,-1.1122; Gaussian 16 GINC-CIBELES06 ALCAMI Optimization naproanilide CONF34 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:.2768,-1.955,.6866;-2.5585,-1.8635,-1.5021;-2.0124,-.5697,.325;-.6983,-2.5641,-.1693;3.2417,.1739,.557;3.1724,.7073,-.7699;1.2114,-1.0921,.1535;2.2425,-.7276,.9908;2.0963,.3102,-1.5998;1.1311,-.5657,-1.16;-1.857,-1.6164,-.5355;-1.235,-3.7835,.5711;4.3203,.5687,1.3947;4.1767,1.6119,-1.2046;5.2761,1.4457,.9426;5.2056,1.9744,-.3698;-2.9525,.4823,.2925;-2.7991,1.5079,1.2363;-4.0108,.5371,-.6232;-3.6911,2.5729,1.2682;-4.8953,1.6134,-.5791;-4.7467,2.6329,.3586;2.2809,-1.1474,1.9895;2.0308,.7143,-2.6044;.3166,-.8327,-1.8197;-.4245,-4.4903,.7565;-2.0059,-4.2674,-.0304;-1.6664,-3.4858,1.5295;4.3772,.165,2.4001;4.1178,2.0134,-2.211;-1.3136,-.5178,1.0545;6.0932,1.7381,1.5928;5.9675,2.6657,-.7111;-1.976,1.4696,1.9433;-4.1291,-.2492,-1.3524;-3.5581,3.3578,2.004;-5.7117,1.6489,-1.2917;-5.4423,3.4635,.3814;-.2384,-2.8729,-1.1122; Optimization naproanilide CONF34 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: "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 1.4333 1.3792 1.2196 1.3639 1.4112 1.0115 1.5411 1.5242 1.0936 1.4317 1.414 1.4216 1.4158 1.4198 1.3773 1.4173 1.084 1.3756 1.0848 1.0817 1.0912 1.091 1.0924 1.3737 1.085 1.3737 1.0851 1.4167 1.0843 1.0839 1.4021 1.4005 1.3896 1.0857 1.3938 1.079 1.3948 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 38 119.7423 129.3039 114.5656 116.0109 113.0834 106.826 110.4127 110.0401 106.557 109.9369 119.1878 118.6414 122.1706 118.3927 119.1397 122.4676 115.9684 123.5125 120.5015 120.7439 120.2988 118.9565 121.6362 118.9642 119.3981 119.5372 121.0804 119.3789 126.1589 119.7488 114.0575 109.832 109.6251 110.3198 109.3403 108.7082 108.9919 120.7503 118.8488 120.401 120.7857 118.7736 120.4407 120.5626 119.943 119.4944 120.1203 120.2237 119.656 117.1842 123.2023 119.6132 120.3885 119.6999 119.9113 119.2758 119.7541 120.9699 120.2481 119.4602 120.2914 121.249 118.8317 119.9193 119.2253 120.3326 120.4421 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -78.3295 160.469 40.9542 -169.4939 12.0306 -2.6136 179.5525 -178.4303 3.7359 -173.681 6.5165 2.0855 -177.7171 161.2066 -20.8077 -79.4266 98.5591 39.7239 -142.2904 -61.5008 178.3421 58.3108 175.3847 55.2276 -64.8038 58.3208 -61.8362 178.1324 0.1518 -179.9637 179.9769 -0.1386 -0.0609 179.5957 -179.8796 -0.223 0.1097 -179.875 179.9293 -0.0554 0.0006 179.5572 -179.8799 -0.3232 0.0756 -179.9304 179.9552 -0.0508 -178.7072 1.6316 -0.1824 -179.8436 178.7436 -0.5683 0.3343 -178.9777 -0.2413 179.0825 -179.7961 -0.4723 -0.0152 179.987 179.9693 -0.0285 0.0199 179.9969 -179.974 0.003 -0.0515 179.9715 179.9463 -0.0307 -179.6851 0.5248 0.1248 -179.6653 179.78 -0.3987 -0.0179 179.8034 -0.1407 -179.9778 179.6489 -0.1882 -0.0742 179.9628 -179.8932 0.1438 0.0487 -179.9189 179.8845 -0.0831 0.0592 -179.9732 -179.9782 -0.0106 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00162 0.00241 0.00279 0.00441 0.00757 0.01371 0.01448 0.01568 0.01596 0.01678 0.01683 0.01749 0.01848 0.01880 0.01977 0.02115 0.02184 0.02238 0.02283 0.02352 0.02366 0.02440 0.02453 0.02537 0.02601 0.02734 0.02796 0.02811 0.02847 0.02893 0.03136 0.03763 0.04400 0.04531 0.04873 0.06248 0.06931 0.10998 0.11055 0.11262 0.11514 0.11604 0.11809 0.11848 0.12190 0.12218 0.12266 0.12447 0.12601 0.12607 0.13026 0.13273 0.14796 0.17336 0.17521 0.17774 0.18348 0.18750 0.19069 0.19247 0.19355 0.19373 0.19733 0.20252 0.20511 0.20810 0.21293 0.22974 0.25698 0.27003 0.27347 0.29123 0.31240 0.31741 0.32375 0.33626 0.33875 0.34041 0.34556 0.34655 0.34848 0.35227 0.35370 0.35446 0.35483 0.35502 0.35666 0.35706 0.35754 0.35871 0.35977 0.36381 0.36604 0.37938 0.39372 0.39443 0.40944 0.41362 0.42075 0.42642 0.45913 0.46179 0.46527 0.47844 0.48320 0.48947 0.50045 0.50593 0.53144 0.54441 0.80197 Angle between quadratic step and forces= 72.60 degrees. 1 2 0.00016493 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 2.70847 2.60640 2.30471 2.57744 2.66687 1.91139 2.91220 2.88030 2.06652 2.70561 2.67206 2.68651 2.67554 2.68294 2.60279 2.67835 2.04843 2.59948 2.05000 2.04405 2.06211 2.06173 2.06438 2.59588 2.05027 2.59594 2.05060 2.67713 2.04901 2.04835 2.64960 2.64659 2.62599 2.05175 2.63394 2.03892 2.63574 2.04858 2.63241 2.04899 2.04774 2.08990 2.25678 1.99955 2.02477 1.97368 1.86447 1.92706 1.92056 1.85977 1.91876 2.08022 2.07068 2.13228 2.06634 2.07938 2.13746 2.02403 2.15570 2.10315 2.10738 2.09961 2.07618 2.12295 2.07632 2.08389 2.08632 2.11325 2.08355 2.20189 2.09001 1.99068 1.91693 1.91332 1.92544 1.90835 1.89732 1.90227 2.10749 2.07430 2.10139 2.10811 2.07299 2.10209 2.10421 2.09340 2.08557 2.09649 2.09830 2.08839 2.04525 2.15029 2.08764 2.10118 2.08916 2.09285 2.08175 2.09010 2.11132 2.09873 2.08497 2.09948 2.11619 2.07401 2.09299 2.08087 2.10020 2.10211 -1.36711 2.80071 0.71479 -2.95823 0.20997 -0.04562 3.13378 -3.11420 0.06520 -3.03130 0.11373 0.03640 -3.10175 2.81359 -0.36316 -1.38626 1.72018 0.69331 -2.48344 -1.07339 3.11266 1.01771 3.06104 0.96390 -1.13104 1.01789 -1.07925 3.10900 0.00265 -3.14096 3.14119 -0.00242 -0.00106 3.13454 -3.13949 -0.00389 0.00192 -3.13941 3.14036 -0.00097 0.00001 3.13387 -3.13950 -0.00564 0.00132 -3.14038 3.14081 -0.00089 -3.11903 0.02848 -0.00318 -3.13886 3.11966 -0.00992 0.00583 -3.12375 -0.00421 3.12558 -3.13803 -0.00824 -0.00026 3.14137 3.14106 -0.00050 0.00035 3.14154 -3.14114 0.00005 -0.00090 3.14109 3.14066 -0.00054 -3.13610 0.00916 0.00218 -3.13575 3.13775 -0.00696 -0.00031 3.13816 -0.00246 -3.14121 3.13547 -0.00329 -0.00129 3.14094 -3.13973 0.00251 0.00085 -3.14018 3.13958 -0.00145 0.00103 -3.14113 -3.14121 -0.00019 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 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 -0.00001 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00011 0.00003 0.00001 0.00001 0.00000 -0.00000 -0.00003 -0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00004 0.00004 -0.00000 0.00005 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00004 0.00000 -0.00004 0.00001 -0.00001 -0.00000 -0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00002 -0.00000 -0.00003 0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00007 -0.00009 -0.00012 -0.00002 -0.00000 -0.00006 -0.00006 -0.00001 -0.00001 -0.00016 -0.00016 -0.00020 -0.00020 -0.00002 -0.00002 -0.00002 -0.00002 0.00005 0.00005 -0.00017 -0.00017 -0.00016 -0.00015 -0.00015 -0.00014 -0.00020 -0.00019 -0.00019 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00003 0.00004 0.00002 0.00002 -0.00004 -0.00007 -0.00002 -0.00005 0.00000 0.00003 -0.00000 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00005 -0.00011 0.00003 0.00001 0.00001 0.00000 -0.00000 -0.00003 -0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00004 0.00004 -0.00000 0.00005 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00004 0.00000 -0.00004 0.00001 -0.00001 -0.00000 -0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00002 -0.00000 -0.00003 0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00007 -0.00009 -0.00012 -0.00002 -0.00000 -0.00006 -0.00006 -0.00001 -0.00001 -0.00016 -0.00016 -0.00020 -0.00020 -0.00002 -0.00002 -0.00002 -0.00002 0.00005 0.00005 -0.00017 -0.00017 -0.00016 -0.00015 -0.00015 -0.00014 -0.00020 -0.00019 -0.00019 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00003 0.00004 0.00002 0.00002 -0.00004 -0.00007 -0.00002 -0.00005 0.00000 0.00003 -0.00000 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 2.70851 2.60629 2.30474 2.57745 2.66688 1.91139 2.91220 2.88026 2.06651 2.70561 2.67203 2.68653 2.67553 2.68295 2.60281 2.67837 2.04844 2.59949 2.05000 2.04405 2.06211 2.06174 2.06438 2.59587 2.05027 2.59593 2.05060 2.67715 2.04901 2.04836 2.64959 2.64660 2.62599 2.05176 2.63394 2.03892 2.63574 2.04858 2.63242 2.04899 2.04774 2.08989 2.25678 1.99956 2.02475 1.97365 1.86446 1.92703 1.92060 1.85977 1.91881 2.08024 2.07068 2.13226 2.06633 2.07938 2.13747 2.02407 2.15570 2.10311 2.10739 2.09960 2.07618 2.12294 2.07635 2.08387 2.08635 2.11324 2.08353 2.20189 2.08998 1.99071 1.91695 1.91331 1.92543 1.90834 1.89732 1.90228 2.10748 2.07430 2.10140 2.10810 2.07298 2.10211 2.10422 2.09341 2.08556 2.09650 2.09831 2.08838 2.04523 2.15031 2.08763 2.10119 2.08917 2.09283 2.08176 2.09011 2.11131 2.09873 2.08494 2.09951 2.11620 2.07399 2.09300 2.08086 2.10022 2.10210 -1.36718 2.80062 0.71466 -2.95825 0.20997 -0.04567 3.13373 -3.11421 0.06519 -3.03146 0.11357 0.03620 -3.10195 2.81357 -0.36318 -1.38628 1.72016 0.69336 -2.48339 -1.07356 3.11249 1.01755 3.06089 0.96376 -1.13118 1.01769 -1.07944 3.10881 0.00262 -3.14098 3.14117 -0.00244 -0.00106 3.13454 -3.13949 -0.00389 0.00193 -3.13940 3.14038 -0.00095 0.00003 3.13389 -3.13948 -0.00562 0.00133 -3.14037 3.14083 -0.00087 -3.11900 0.02851 -0.00316 -3.13884 3.11963 -0.00999 0.00581 -3.12380 -0.00421 3.12561 -3.13804 -0.00822 -0.00026 3.14137 3.14106 -0.00050 0.00035 3.14154 -3.14114 0.00006 -0.00091 3.14108 3.14065 -0.00054 -3.13612 0.00914 0.00216 -3.13577 3.13777 -0.00693 -0.00030 3.13819 -0.00245 -3.14120 3.13548 -0.00328 -0.00129 3.14094 -3.13974 0.00249 0.00085 -3.14018 3.13959 -0.00144 0.00103 -3.14113 -3.14122 -0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000004 0.000637 0.000165 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.546970e-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 1.4333 1.3792 1.2196 1.3639 1.4112 1.0115 1.5411 1.5242 1.0936 1.4317 1.414 1.4216 1.4158 1.4198 1.3773 1.4173 1.084 1.3756 1.0848 1.0817 1.0912 1.091 1.0924 1.3737 1.085 1.3737 1.0851 1.4167 1.0843 1.0839 1.4021 1.4005 1.3896 1.0857 1.3938 1.079 1.3948 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 38 119.7423 129.3039 114.5656 116.0109 113.0834 106.826 110.4127 110.0401 106.557 109.9369 119.1878 118.6414 122.1706 118.3927 119.1397 122.4676 115.9684 123.5125 120.5015 120.7439 120.2988 118.9565 121.6362 118.9642 119.3981 119.5372 121.0804 119.3789 126.1589 119.7488 114.0575 109.832 109.6251 110.3198 109.3403 108.7082 108.9919 120.7503 118.8488 120.401 120.7857 118.7736 120.4407 120.5626 119.943 119.4944 120.1203 120.2237 119.656 117.1842 123.2023 119.6132 120.3885 119.6999 119.9113 119.2758 119.7541 120.9699 120.2481 119.4602 120.2914 121.249 118.8317 119.9193 119.2253 120.3326 120.4421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -78.3295 160.469 40.9542 -169.4939 12.0306 -2.6136 179.5525 -178.4303 3.7359 -173.681 6.5165 2.0855 -177.7171 161.2066 -20.8077 -79.4266 98.5591 39.7239 -142.2904 -61.5008 178.3421 58.3108 175.3847 55.2276 -64.8038 58.3208 -61.8362 178.1324 0.1518 -179.9637 179.9769 -0.1386 -0.0609 179.5957 -179.8796 -0.223 0.1097 -179.875 179.9293 -0.0554 0.0006 179.5572 -179.8799 -0.3232 0.0756 -179.9304 179.9552 -0.0508 -178.7072 1.6316 -0.1824 -179.8436 178.7436 -0.5683 0.3343 -178.9777 -0.2413 179.0825 -179.7961 -0.4723 -0.0152 179.987 179.9693 -0.0285 0.0199 179.9969 -179.974 0.003 -0.0515 179.9715 179.9463 -0.0307 -179.6851 0.5248 0.1248 -179.6653 179.78 -0.3987 -0.0179 179.8034 -0.1407 -179.9778 179.6489 -0.1882 -0.0742 179.9628 -179.8932 0.1438 0.0487 -179.9189 179.8845 -0.0831 0.0592 -179.9732 -179.9782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 608 A 586 A 586 928 608 77 77 1641.0083952295 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 -0.0362099761 0.000000 3.582910 0.000000 2.699981 2.304487 0.000000 1.433258 2.393226 2.439029 0.000000 3.652363 6.483290 5.311490 4.852586 0.000000 4.194503 6.323662 5.450847 5.103450 1.431745 0.000000 1.379248 4.189055 3.270331 2.432684 2.426437 2.817089 0.000000 2.337314 5.527589 4.309542 3.656035 1.413991 2.454349 1.377337 0.000000 3.697167 5.138220 4.621691 4.256457 2.445876 1.415834 2.413162 2.794580 0.000000 2.463685 3.926072 3.476548 2.884722 2.819557 2.437200 1.417324 2.426420 1.375586 0.000000 2.482156 1.219602 1.363920 1.541070 5.513214 5.545251 3.188230 4.463799 4.524694 3.228383 0.000000 2.375308 3.120294 3.315642 1.524189 5.975085 6.433553 3.660989 4.648341 5.706859 4.353052 2.511547 0.000000 4.818806 7.850176 6.522525 6.119396 1.421639 2.454020 3.736870 2.482144 3.739010 4.240851 6.830809 7.105010 0.000000 5.613206 7.584773 6.738182 6.501962 2.458701 1.419751 4.236560 3.746221 2.485647 3.744244 6.875641 7.845292 2.804518 0.000000 6.051754 8.849223 7.587198 7.280678 2.430030 2.811297 4.856431 3.732100 4.226667 5.064417 7.902086 8.359217 1.373678 2.418103 0.000000 6.391325 8.734543 7.684643 7.449406 2.820908 2.428836 5.062652 4.234624 3.734998 4.866022 7.924725 8.690171 2.423430 1.373712 1.416674 0.000000 4.064958 2.979761 1.411249 3.817784 6.207507 6.220472 4.453789 5.379563 5.394502 4.459099 2.508068 4.607029 7.356392 7.371732 8.310321 8.319800 0.000000 4.664161 4.350038 2.401144 4.792689 6.223522 6.350204 4.900649 5.520471 5.782954 5.048557 3.713186 5.557628 7.182883 7.391251 8.080852 8.177537 1.402106 0.000000 5.129230 2.940203 2.473398 4.560280 7.356863 7.186767 5.525296 6.580901 6.188846 5.286119 3.046972 5.272470 8.572089 8.278168 9.461754 9.331220 1.400518 2.422399 0.000000 6.048479 5.351611 3.685612 6.116566 7.370524 7.398824 6.221687 6.795456 6.843915 6.245020 4.916079 6.849998 8.259295 8.303046 9.043688 9.065974 2.422425 1.389612 2.797175 0.000000 6.409777 4.289743 3.727520 5.935853 8.341049 8.120693 6.719223 7.674170 7.184860 6.434494 4.434495 6.621736 9.482335 9.093498 10.285993 10.109461 2.411091 2.774956 1.393820 2.404813 0.000000 6.811109 5.335557 4.211184 6.608850 8.360650 8.227655 7.029686 7.780863 7.487094 6.861850 5.215948 7.317593 9.356588 9.116634 10.109819 10.000598 2.801497 2.414357 2.428512 1.394771 1.393013 0.000000 2.523168 6.010306 4.640761 3.942447 2.172776 3.442201 2.125499 1.083984 3.878341 3.402909 4.870116 4.617576 2.730941 4.627063 4.097719 4.885225 5.737998 5.781416 7.017791 7.072929 8.106637 8.144830 0.000000 4.586055 5.377839 5.155271 4.911741 3.428241 2.160784 3.397093 3.879369 1.084815 2.129338 4.982668 6.401472 4.610435 2.714747 4.863006 4.081769 5.768767 6.221579 6.360591 7.154801 7.271886 7.641603 4.963082 0.000000 2.746366 3.070685 3.176937 2.598351 3.901118 3.410290 2.182123 3.408738 2.126529 1.081662 2.643408 4.102473 5.322306 4.610299 6.117138 5.821081 4.108234 4.952251 4.694052 6.098780 5.889484 6.510910 4.297425 2.438753 0.000000 2.631481 4.068815 4.251916 2.154636 5.936010 6.502580 3.819438 4.617984 5.912012 4.636363 3.461331 1.091220 6.965261 7.890110 8.232155 8.646362 5.597592 6.468900 6.327685 7.798811 7.682892 8.341415 4.473767 6.664275 4.534802 0.000000 3.327455 2.872290 3.714767 2.151861 6.899839 7.218729 4.524131 5.623327 6.343946 4.981918 2.702818 1.091020 8.089516 8.612139 9.306682 9.543642 4.853884 5.965486 5.239666 7.163532 6.575222 7.434847 5.673714 6.909259 4.515831 1.780351 0.000000 2.613443 3.552255 3.174011 2.161700 6.199120 6.803248 3.988166 4.814300 6.193577 4.856618 2.792047 1.092421 7.231781 8.222143 8.535998 8.980301 4.350890 5.128888 5.129699 6.393405 6.393249 6.949630 4.610990 6.956979 4.710486 1.774501 1.777483 0.000000 4.923848 8.212566 6.758166 6.309556 2.164860 3.434313 4.080433 2.709243 4.606859 4.872986 7.117371 7.101565 1.084956 3.889474 2.138348 3.410660 7.633333 7.393101 8.924007 8.495725 9.846468 9.669789 2.507088 5.554542 5.940689 6.886949 8.142345 7.114205 0.000000 6.236740 7.752727 7.119132 6.950967 3.437013 2.162486 4.866365 4.613178 2.713067 4.083685 7.188892 8.366319 3.889643 1.085130 3.407302 2.138940 7.655090 7.744848 8.412748 8.567182 9.168326 9.250168 5.568543 2.489551 4.764720 8.469762 9.038959 8.814168 4.974599 0.000000 2.174937 3.145938 1.011463 2.462479 4.634334 4.995410 2.741815 3.562904 4.399814 3.298918 2.007584 3.302236 5.747865 6.307340 6.876991 7.123179 2.065588 2.518490 3.346924 3.905163 4.476438 4.711342 3.767182 5.107882 3.319322 4.081715 3.964331 3.026442 5.887525 6.824253 0.000000 6.949121 9.869169 8.522476 8.230258 3.413245 3.895519 5.823463 4.611907 5.310952 6.124331 8.887473 9.232158 2.132971 3.393267 1.084287 2.166838 9.224515 8.902410 10.413592 9.825177 11.201705 10.946546 4.797565 5.930202 7.184943 9.053874 10.212513 9.354371 2.463931 4.294968 7.761406 0.000000 7.462471 9.686649 8.672902 8.489796 3.904760 3.413351 6.122797 5.318545 4.617809 5.833883 8.921300 9.752503 3.397815 2.135673 2.168292 1.083942 9.237991 9.054631 10.203176 9.859745 10.914399 10.767508 5.951807 4.784349 6.738021 9.706739 10.588036 10.056758 4.296829 2.469122 8.140440 2.486836 0.000000 4.287407 4.829032 2.603588 4.729277 5.552003 5.869292 4.463736 4.850843 5.520941 4.840073 3.960031 5.479663 6.384069 6.912658 7.320895 7.561733 2.157133 1.085741 3.405363 2.148154 3.860687 3.397247 4.997237 6.107828 4.971566 6.271819 6.067053 4.982255 6.501867 7.395110 2.275564 8.081234 8.460222 0.000000 5.145759 2.257272 2.719762 4.304538 7.625865 7.386955 5.612432 6.805669 6.255373 5.273193 2.774702 4.956523 8.922387 8.513022 9.828478 9.646061 2.150680 3.399643 1.078950 3.876117 2.157454 3.408150 7.284488 6.359225 4.508070 6.013188 4.733029 4.984574 9.306512 8.594616 3.713794 10.822130 10.528490 4.295560 0.000000 6.683411 6.368286 4.542449 6.926132 7.646479 7.747283 6.780456 7.166928 7.365317 6.884292 5.838337 7.645177 8.379771 8.554014 9.100953 9.184281 3.400685 2.141961 3.881203 1.084063 3.391658 2.155435 7.375099 7.711119 6.869864 8.542182 8.043152 7.116099 8.562768 8.859660 4.578160 9.794900 9.929163 2.464194 4.960131 0.000000 7.263798 4.724822 4.606589 6.644028 9.260463 8.949112 7.584892 8.609687 7.927877 7.193376 5.108066 7.281596 10.441503 9.888809 11.214548 10.960944 3.388754 3.859220 2.139161 3.389682 1.084281 2.150089 9.081152 7.908338 6.540383 8.356959 7.094081 7.119575 10.845175 9.879066 5.435229 12.152471 11.737701 4.944948 2.472042 4.291903 0.000000 7.884171 6.343570 5.294690 7.690276 9.287824 9.117883 8.067010 8.774553 8.408240 7.862503 6.284904 8.381869 10.233057 9.923148 10.921163 10.777697 3.885112 3.397283 3.409100 2.155501 2.155073 1.083619 9.137526 8.504086 7.514422 9.411742 8.470202 7.991705 10.553598 10.010919 5.774850 11.726525 11.489701 4.293025 4.302873 2.488819 2.482871 0.000000 2.084083 2.560019 3.243046 1.093553 4.917345 4.956703 2.622060 3.896089 3.977523 2.683470 2.128671 2.157708 6.237875 6.293994 7.299478 7.326966 4.538408 5.591381 5.108654 6.873468 6.488299 7.266477 4.352514 4.499325 2.229569 2.478455 2.497814 3.064893 6.547431 6.637710 3.375988 8.286516 8.327654 5.586788 4.698849 7.717093 7.101809 8.334327 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:.2214,1.914,-.7945;-2.6189,1.8572,1.3888;-2.0149,.4684,-.3481;-.7804,2.54,.0172;3.2648,-.0862,-.5185;3.2096,-.5337,.8404;1.1857,1.1245,-.2037;2.234,.7459,-1.0129;2.115,-.1248,1.6399;1.1192,.6826,1.1413;-1.9038,1.5744,.4422;-1.3597,3.6867,-.8029;4.3618,-.4933,-1.3259;4.2455,-1.3686,1.336;5.3483,-1.3013,-.815;5.2916,-1.7452,.5291;-2.9143,-.6146,-.2488;-2.7172,-1.6931,-1.1228;-3.9741,-.6499,.6661;-3.5677,-2.7915,-1.0868;-4.8166,-1.76,.6907;-4.6246,-2.8323,-.1776;2.2612,1.1005,-2.0369;2.0601,-.4644,2.6687;.2918,.9608,1.7802;-.576,4.4105,-1.0325;-2.1515,4.1789,-.2363;-1.7748,3.3104,-1.7407;4.4081,-.1544,-2.3556;4.1971,-1.7052,2.3664;-1.3112,.3957,-1.071;6.179,-1.6041,-1.4426;6.0777,-2.3828,.917;-1.8927,-1.6697,-1.8288;-4.1259,.1774,1.3418;-3.4012,-3.6173,-1.7691;-5.6345,-1.7801,1.4022;-5.2878,-3.6887,-.1475;-.3372,2.9274,.9388; 0.4430038 0.1522289 0.1286179 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= 1.26D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 6.15D-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= 603 603 603 603 603 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -939.771207809432 -939.771207809 1 9.357212739948e+02 -5.468368064606e+03 1.951903397549e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414826702 LenY= 1414456430 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. 12078 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 770000000 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 74.89% of shell-pairs survive, threshold= 0.20 IRatSp=75. 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= 3.47D+02 9.28D+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= 6.70D+01 1.31D+00. 117 vectors produced by pass 2 Test12= 3.90D-14 1.00D-09 XBig12= 7.26D-01 1.08D-01. 117 vectors produced by pass 3 Test12= 3.90D-14 1.00D-09 XBig12= 2.38D-03 4.69D-03. 117 vectors produced by pass 4 Test12= 3.90D-14 1.00D-09 XBig12= 5.43D-06 2.43D-04. 113 vectors produced by pass 5 Test12= 3.90D-14 1.00D-09 XBig12= 7.97D-09 9.60D-06. 38 vectors produced by pass 6 Test12= 3.90D-14 1.00D-09 XBig12= 1.29D-11 3.79D-07. 3 vectors produced by pass 7 Test12= 3.90D-14 1.00D-09 XBig12= 1.79D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 739 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.725 -25.276 234.437 -23.594 3.226 203.496 417.512 -56.343 361.399 -55.813 10.227 369.110 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT41293.700S Mon Sep 9 14:30:09 2024 -19.17194 -19.10709 -14.36588 -10.28942 -10.25482 -10.24979 -10.23134 -10.19617 -10.19155 -10.19067 -10.18976 -10.18499 -10.18412 -10.18372 -10.18361 -10.18261 -10.18142 -10.18125 -10.18064 -10.18050 -10.17706 -10.17558 -1.08892 -1.05712 -0.95855 -0.88736 -0.86007 -0.83727 -0.80302 -0.78239 -0.75879 -0.75620 -0.74848 -0.72925 -0.67534 -0.64493 -0.64097 -0.62922 -0.61529 -0.60938 -0.57843 -0.56263 -0.55410 -0.52900 -0.52180 -0.51228 -0.49247 -0.48006 -0.46363 -0.46202 -0.45810 -0.44691 -0.44469 -0.44106 -0.43302 -0.42793 -0.42676 -0.42005 -0.41122 -0.40663 -0.40041 -0.39383 -0.37767 -0.37453 -0.37239 -0.35978 -0.35850 -0.35526 -0.34199 -0.32571 -0.32052 -0.29631 -0.27050 -0.26377 -0.25014 -0.23515 -0.22243 -0.05687 -0.03223 -0.02325 -0.02098 -0.00496 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2.68713 2.69312 2.69398 2.69719 2.70860 2.71978 2.72550 2.73301 2.74485 2.75229 2.75502 2.76008 2.76086 2.76704 2.77257 2.78025 2.78824 2.79031 2.79763 2.80354 2.80807 2.81682 2.83285 2.83747 2.84082 2.84832 2.87812 2.88995 2.89687 2.90474 2.90935 2.92165 2.92697 2.93286 2.93522 2.94178 2.95892 2.97978 3.02480 3.04845 3.06515 3.07215 3.07869 3.08792 3.10213 3.10581 3.15281 3.17805 3.19354 3.20682 3.23481 3.26068 3.30454 3.33109 3.34248 3.35074 3.36575 3.37129 3.38283 3.39551 3.44695 3.45505 3.48073 3.48992 3.52503 3.53517 3.53863 3.56557 3.61675 3.62604 3.64313 3.67654 3.67964 3.74207 3.80390 3.81751 3.89363 3.92942 3.94657 3.99248 4.03019 4.03619 4.04948 4.05949 4.08388 4.14756 4.15197 4.17703 4.18078 4.19946 4.22985 4.28107 4.41388 4.82023 4.83106 4.84675 4.85237 5.05633 5.11930 5.15284 5.29666 5.42987 5.77679 5.87192 23.55504 23.62143 23.79461 23.81988 23.89848 23.90762 23.94394 23.94989 23.95466 23.96782 23.98338 24.00361 24.06541 24.09898 24.11035 24.12281 24.17560 24.19030 24.19373 35.63304 49.96300 50.03931 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 0.000433 -0.275407 0.111892 -0.210083 0.133340 0.567346 -0.868216 0.005098 -0.069842 0.115498 0.074720 -0.533540 -0.182658 -0.120599 -0.318884 -0.236817 -0.290982 -0.188130 0.679107 -0.276088 -0.530187 -0.081277 0.117070 0.124693 0.143677 0.161215 0.176578 0.159347 0.119200 0.120215 0.265743 0.127354 0.126676 0.107043 0.167562 0.126506 0.129132 0.125011 0.198252 -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 0.000433 -0.275407 0.377636 -0.011831 0.133340 0.567346 -0.868216 0.122167 0.054851 0.259176 0.074720 -0.036400 -0.063458 -0.000384 -0.191530 -0.110140 -0.290982 -0.081087 0.846669 -0.149583 -0.401055 0.043734 0.00000 5.72256754e-01 -3.21821450e-01 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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:.2768,-1.955,.6866;-2.5585,-1.8635,-1.5021;-2.0124,-.5697,.325;-.6983,-2.5641,-.1693;3.2417,.1739,.557;3.1724,.7073,-.7699;1.2114,-1.0921,.1535;2.2425,-.7276,.9908;2.0963,.3102,-1.5998;1.1311,-.5657,-1.16;-1.857,-1.6164,-.5355;-1.235,-3.7835,.5711;4.3203,.5687,1.3947;4.1767,1.6119,-1.2046;5.2761,1.4457,.9426;5.2056,1.9744,-.3697;-2.9525,.4823,.2925;-2.7991,1.5079,1.2363;-4.0108,.5371,-.6232;-3.6911,2.5729,1.2682;-4.8953,1.6134,-.5791;-4.7467,2.6329,.3586;2.2809,-1.1474,1.9895;2.0308,.7143,-2.6044;.3166,-.8327,-1.8197;-.4245,-4.4903,.7565;-2.0059,-4.2674,-.0304;-1.6664,-3.4858,1.5295;4.3772,.165,2.4001;4.1178,2.0134,-2.211;-1.3136,-.5178,1.0545;6.0932,1.7381,1.5928;5.9675,2.6657,-.7111;-1.976,1.4696,1.9433;-4.1291,-.2492,-1.3524;-3.5581,3.3578,2.004;-5.7117,1.6489,-1.2917;-5.4423,3.4635,.3814;-.2384,-2.8729,-1.1122; Gaussian 16 9-Sep-2024 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 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:.2768,-1.955,.6866;-2.5585,-1.8635,-1.5021;-2.0124,-.5697,.325;-.6983,-2.5641,-.1693;3.2417,.1739,.557;3.1724,.7073,-.7699;1.2114,-1.0921,.1535;2.2425,-.7276,.9908;2.0963,.3102,-1.5998;1.1311,-.5657,-1.16;-1.857,-1.6164,-.5355;-1.235,-3.7835,.5711;4.3203,.5687,1.3947;4.1767,1.6119,-1.2046;5.2761,1.4457,.9426;5.2056,1.9744,-.3698;-2.9525,.4823,.2925;-2.7991,1.5079,1.2363;-4.0108,.5371,-.6232;-3.6911,2.5729,1.2682;-4.8953,1.6134,-.5791;-4.7467,2.6329,.3586;2.2809,-1.1474,1.9895;2.0308,.7143,-2.6044;.3166,-.8327,-1.8197;-.4245,-4.4903,.7565;-2.0059,-4.2674,-.0304;-1.6664,-3.4858,1.5295;4.3772,.165,2.4001;4.1178,2.0134,-2.211;-1.3136,-.5178,1.0545;6.0932,1.7381,1.5928;5.9675,2.6657,-.7111;-1.976,1.4696,1.9433;-4.1291,-.2492,-1.3524;-3.5581,3.3578,2.004;-5.7117,1.6489,-1.2917;-5.4423,3.4635,.3814;-.2384,-2.8729,-1.1122; oldchk=opt-b3lyp-pople.chk #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 CONF34 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 1641.0083952295 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 -0.0362099761 0.000000 3.582910 0.000000 2.699981 2.304487 0.000000 1.433258 2.393226 2.439029 0.000000 3.652363 6.483290 5.311490 4.852586 0.000000 4.194503 6.323662 5.450847 5.103450 1.431745 0.000000 1.379248 4.189055 3.270331 2.432684 2.426437 2.817089 0.000000 2.337314 5.527589 4.309542 3.656035 1.413991 2.454349 1.377337 0.000000 3.697167 5.138220 4.621691 4.256457 2.445876 1.415834 2.413162 2.794580 0.000000 2.463685 3.926072 3.476548 2.884722 2.819557 2.437200 1.417324 2.426420 1.375586 0.000000 2.482156 1.219602 1.363920 1.541070 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3.428241 2.160784 3.397093 3.879369 1.084815 2.129338 4.982668 6.401472 4.610435 2.714747 4.863006 4.081769 5.768767 6.221579 6.360591 7.154801 7.271886 7.641603 4.963082 0.000000 2.746366 3.070685 3.176937 2.598351 3.901118 3.410290 2.182123 3.408738 2.126529 1.081662 2.643408 4.102473 5.322306 4.610299 6.117138 5.821081 4.108234 4.952251 4.694052 6.098780 5.889484 6.510910 4.297425 2.438753 0.000000 2.631481 4.068815 4.251916 2.154636 5.936010 6.502580 3.819438 4.617984 5.912012 4.636363 3.461331 1.091220 6.965261 7.890110 8.232155 8.646362 5.597592 6.468900 6.327685 7.798811 7.682892 8.341415 4.473767 6.664275 4.534802 0.000000 3.327455 2.872290 3.714767 2.151861 6.899839 7.218729 4.524131 5.623327 6.343946 4.981918 2.702818 1.091020 8.089516 8.612139 9.306682 9.543642 4.853884 5.965486 5.239666 7.163532 6.575222 7.434847 5.673714 6.909259 4.515831 1.780351 0.000000 2.613443 3.552255 3.174011 2.161700 6.199120 6.803248 3.988166 4.814300 6.193577 4.856618 2.792047 1.092421 7.231781 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5.823463 4.611907 5.310952 6.124331 8.887473 9.232158 2.132971 3.393267 1.084287 2.166838 9.224515 8.902410 10.413592 9.825177 11.201705 10.946546 4.797565 5.930202 7.184943 9.053874 10.212513 9.354371 2.463931 4.294968 7.761406 0.000000 7.462471 9.686649 8.672902 8.489796 3.904760 3.413351 6.122797 5.318545 4.617809 5.833883 8.921300 9.752503 3.397815 2.135673 2.168292 1.083942 9.237991 9.054631 10.203176 9.859745 10.914399 10.767508 5.951807 4.784349 6.738021 9.706739 10.588036 10.056758 4.296829 2.469122 8.140440 2.486836 0.000000 4.287407 4.829032 2.603588 4.729277 5.552003 5.869292 4.463736 4.850843 5.520941 4.840073 3.960031 5.479663 6.384069 6.912658 7.320895 7.561733 2.157133 1.085741 3.405363 2.148154 3.860687 3.397247 4.997237 6.107828 4.971566 6.271819 6.067053 4.982255 6.501867 7.395110 2.275564 8.081234 8.460222 0.000000 5.145759 2.257272 2.719762 4.304538 7.625865 7.386955 5.612432 6.805669 6.255373 5.273193 2.774702 4.956523 8.922387 8.513022 9.828478 9.646061 2.150680 3.399643 1.078950 3.876117 2.157454 3.408150 7.284488 6.359225 4.508070 6.013188 4.733029 4.984574 9.306512 8.594616 3.713794 10.822130 10.528490 4.295560 0.000000 6.683411 6.368286 4.542449 6.926132 7.646479 7.747283 6.780456 7.166928 7.365317 6.884292 5.838337 7.645177 8.379771 8.554014 9.100953 9.184281 3.400685 2.141961 3.881203 1.084063 3.391658 2.155435 7.375099 7.711119 6.869864 8.542182 8.043152 7.116099 8.562768 8.859660 4.578160 9.794900 9.929163 2.464194 4.960131 0.000000 7.263798 4.724822 4.606589 6.644028 9.260463 8.949112 7.584892 8.609687 7.927877 7.193376 5.108066 7.281596 10.441503 9.888809 11.214548 10.960944 3.388754 3.859220 2.139161 3.389682 1.084281 2.150089 9.081152 7.908338 6.540383 8.356959 7.094081 7.119575 10.845175 9.879066 5.435229 12.152471 11.737701 4.944948 2.472042 4.291903 0.000000 7.884171 6.343570 5.294690 7.690276 9.287824 9.117883 8.067010 8.774553 8.408240 7.862503 6.284904 8.381869 10.233057 9.923148 10.921163 10.777697 3.885112 3.397283 3.409100 2.155501 2.155073 1.083619 9.137526 8.504086 7.514422 9.411742 8.470202 7.991705 10.553598 10.010919 5.774850 11.726525 11.489701 4.293025 4.302873 2.488819 2.482871 0.000000 2.084083 2.560019 3.243046 1.093553 4.917345 4.956703 2.622060 3.896089 3.977523 2.683470 2.128671 2.157708 6.237875 6.293994 7.299478 7.326966 4.538408 5.591381 5.108654 6.873468 6.488299 7.266477 4.352514 4.499325 2.229569 2.478455 2.497814 3.064893 6.547431 6.637710 3.375988 8.286516 8.327654 5.586788 4.698849 7.717093 7.101809 8.334327 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:.2214,1.914,-.7945;-2.6189,1.8572,1.3888;-2.0149,.4684,-.3481;-.7804,2.54,.0172;3.2648,-.0862,-.5185;3.2096,-.5337,.8404;1.1857,1.1245,-.2037;2.234,.7459,-1.0129;2.115,-.1248,1.6399;1.1192,.6826,1.1413;-1.9038,1.5744,.4422;-1.3597,3.6867,-.8029;4.3618,-.4933,-1.3259;4.2455,-1.3686,1.336;5.3483,-1.3013,-.815;5.2916,-1.7452,.5291;-2.9143,-.6146,-.2488;-2.7172,-1.6931,-1.1228;-3.9741,-.6499,.6661;-3.5677,-2.7915,-1.0868;-4.8166,-1.76,.6907;-4.6246,-2.8323,-.1776;2.2612,1.1005,-2.0369;2.0601,-.4644,2.6687;.2918,.9608,1.7802;-.576,4.4105,-1.0325;-2.1515,4.1789,-.2363;-1.7748,3.3104,-1.7407;4.4081,-.1544,-2.3556;4.1971,-1.7052,2.3664;-1.3112,.3957,-1.071;6.179,-1.6041,-1.4426;6.0777,-2.3828,.917;-1.8927,-1.6697,-1.8288;-4.1259,.1774,1.3418;-3.4012,-3.6173,-1.7691;-5.6345,-1.7801,1.4022;-5.2878,-3.6887,-.1475;-.3372,2.9274,.9388; 0.4430038 0.1522289 0.1286179 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= 1.26D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 6.15D-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= 603 603 603 603 603 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -939.771207809334 -939.771207809 1 9.357212741833e+02 -5.468368060433e+03 1.951903393187e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414826702 LenY= 1414456430 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. PT265.100S Mon Sep 9 14:30:43 2024 -19.17194 -19.10709 -14.36588 -10.28942 -10.25482 -10.24979 -10.23134 -10.19617 -10.19155 -10.19067 -10.18976 -10.18499 -10.18412 -10.18372 -10.18361 -10.18261 -10.18142 -10.18125 -10.18064 -10.18050 -10.17706 -10.17558 -1.08892 -1.05712 -0.95855 -0.88736 -0.86007 -0.83727 -0.80302 -0.78239 -0.75879 -0.75620 -0.74848 -0.72925 -0.67534 -0.64493 -0.64097 -0.62922 -0.61529 -0.60939 -0.57843 -0.56263 -0.55410 -0.52900 -0.52180 -0.51228 -0.49247 -0.48006 -0.46363 -0.46202 -0.45810 -0.44691 -0.44469 -0.44106 -0.43302 -0.42793 -0.42676 -0.42005 -0.41122 -0.40663 -0.40041 -0.39383 -0.37767 -0.37453 -0.37239 -0.35978 -0.35850 -0.35526 -0.34199 -0.32571 -0.32052 -0.29631 -0.27050 -0.26377 -0.25014 -0.23515 -0.22243 -0.05687 -0.03223 -0.02325 -0.02098 -0.00496 0.00083 0.00526 0.00862 0.00971 0.01743 0.02224 0.02414 0.03244 0.03378 0.03648 0.04474 0.04590 0.04997 0.05083 0.05387 0.05976 0.06586 0.06850 0.07141 0.07291 0.07557 0.07916 0.08306 0.08709 0.08949 0.09325 0.09677 0.10343 0.10366 0.10873 0.11209 0.11728 0.12336 0.12493 0.13019 0.13196 0.13293 0.13644 0.13980 0.14150 0.14397 0.14787 0.15375 0.15820 0.15908 0.16134 0.16358 0.16759 0.17216 0.17371 0.17572 0.17856 0.18335 0.18809 0.18942 0.19057 0.19456 0.19575 0.19747 0.19917 0.20112 0.20228 0.20386 0.20596 0.20875 0.20977 0.21224 0.21675 0.21977 0.22278 0.22551 0.22888 0.23005 0.23300 0.23454 0.23741 0.23943 0.24413 0.24653 0.25037 0.25505 0.25608 0.26167 0.26273 0.27055 0.27357 0.27415 0.27478 0.28160 0.28371 0.28522 0.28818 0.29609 0.29810 0.30081 0.30292 0.30653 0.30848 0.31373 0.31689 0.32377 0.32444 0.33038 0.33116 0.33940 0.34015 0.34586 0.34748 0.35170 0.35284 0.36190 0.37169 0.37618 0.38315 0.38910 0.39201 0.40620 0.40889 0.41194 0.43576 0.45240 0.45508 0.46803 0.47668 0.48029 0.48650 0.49650 0.49714 0.50695 0.51303 0.52262 0.52508 0.53286 0.53487 0.53904 0.54165 0.54512 0.54656 0.54941 0.55379 0.55548 0.56581 0.57044 0.57202 0.57792 0.58001 0.58659 0.59260 0.59689 0.59960 0.60794 0.61304 0.62331 0.62704 0.63383 0.63684 0.64275 0.64881 0.65568 0.66127 0.67355 0.67697 0.67971 0.68516 0.68911 0.69482 0.69789 0.70122 0.70522 0.70898 0.71283 0.71429 0.72002 0.72461 0.73063 0.73665 0.73942 0.74536 0.74634 0.75062 0.75840 0.76283 0.76697 0.77939 0.78808 0.79325 0.81658 0.81977 0.82091 0.82842 0.83201 0.84371 0.84870 0.85490 0.85776 0.86210 0.86623 0.87022 0.89119 0.89347 0.90321 0.91457 0.91631 0.92234 0.92491 0.92955 0.94094 0.94491 0.95230 0.95412 0.96780 0.98445 0.98918 0.99859 1.00851 1.01919 1.02093 1.03235 1.03434 1.03838 1.05182 1.06067 1.07264 1.07530 1.08300 1.09834 1.09966 1.10783 1.11839 1.12452 1.13254 1.13839 1.14267 1.14421 1.15226 1.15985 1.18063 1.20927 1.21566 1.23603 1.25184 1.27537 1.27969 1.32049 1.32179 1.32438 1.33098 1.33589 1.34232 1.35880 1.38048 1.40808 1.43427 1.46012 1.47655 1.48230 1.48814 1.48977 1.49367 1.50205 1.50927 1.51272 1.51760 1.51922 1.53347 1.54463 1.54837 1.56134 1.56419 1.56493 1.56835 1.57096 1.57432 1.58088 1.58372 1.59805 1.60820 1.61486 1.62372 1.64753 1.65024 1.65684 1.66628 1.67007 1.68247 1.69255 1.70492 1.71055 1.73220 1.73645 1.73681 1.74335 1.75043 1.76194 1.76298 1.76938 1.77274 1.77947 1.78894 1.82117 1.83053 1.84295 1.85086 1.86454 1.87003 1.88162 1.88989 1.89381 1.89787 1.90673 1.91457 1.91618 1.92112 1.92882 1.94266 1.94426 1.94671 1.96352 1.96451 1.96986 1.97539 1.98466 1.99997 2.00918 2.01574 2.01916 2.02821 2.03290 2.04339 2.06491 2.07983 2.08654 2.09602 2.09927 2.12293 2.14033 2.14422 2.15425 2.17092 2.18702 2.19853 2.22530 2.23977 2.24315 2.26097 2.28893 2.31580 2.34082 2.35353 2.37059 2.38156 2.39290 2.39469 2.39957 2.40712 2.41787 2.42159 2.44651 2.45752 2.46382 2.47720 2.48502 2.50022 2.54603 2.55939 2.56705 2.57845 2.59341 2.62394 2.63456 2.64878 2.64995 2.65440 2.67006 2.68533 2.68713 2.69312 2.69398 2.69719 2.70860 2.71978 2.72550 2.73301 2.74485 2.75229 2.75502 2.76008 2.76086 2.76704 2.77257 2.78025 2.78824 2.79031 2.79763 2.80354 2.80807 2.81682 2.83285 2.83747 2.84082 2.84832 2.87812 2.88995 2.89687 2.90474 2.90935 2.92165 2.92697 2.93286 2.93522 2.94178 2.95892 2.97978 3.02480 3.04845 3.06515 3.07215 3.07869 3.08792 3.10213 3.10581 3.15281 3.17805 3.19354 3.20682 3.23481 3.26068 3.30454 3.33109 3.34248 3.35074 3.36575 3.37129 3.38283 3.39551 3.44695 3.45505 3.48073 3.48992 3.52503 3.53517 3.53863 3.56557 3.61675 3.62604 3.64313 3.67654 3.67964 3.74207 3.80390 3.81751 3.89363 3.92942 3.94657 3.99248 4.03019 4.03619 4.04948 4.05949 4.08388 4.14756 4.15197 4.17703 4.18078 4.19946 4.22985 4.28107 4.41388 4.82023 4.83106 4.84675 4.85237 5.05633 5.11930 5.15284 5.29666 5.42987 5.77679 5.87192 23.55504 23.62143 23.79461 23.81988 23.89848 23.90762 23.94394 23.94989 23.95466 23.96782 23.98338 24.00361 24.06541 24.09898 24.11035 24.12281 24.17560 24.19030 24.19373 35.63304 49.96300 50.03931 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 0.000433 -0.275406 0.111892 -0.210083 0.133340 0.567346 -0.868216 0.005097 -0.069842 0.115499 0.074719 -0.533540 -0.182659 -0.120598 -0.318883 -0.236816 -0.290982 -0.188130 0.679107 -0.276088 -0.530187 -0.081276 0.117070 0.124693 0.143677 0.161215 0.176578 0.159347 0.119200 0.120215 0.265743 0.127354 0.126676 0.107043 0.167562 0.126506 0.129132 0.125011 0.198252 -0.00000 1.4545 -0.8180 -1.5864 2.3025 -128.8379 -125.3444 -125.6334 1.4548 2.4132 -3.2690 -2.2327 1.2608 0.9718 1.4548 2.4132 -3.2690 17.5273 29.6723 -2.7605 -19.3252 -60.8008 -4.2315 20.7673 -6.8468 -13.2526 1.9806 -8174.2498 -2425.6618 -860.7889 -90.9657 -202.0726 42.0899 13.0586 -8.2410 -24.9446 -1734.2986 -1515.9004 -579.2061 -78.2662 64.5049 -6.5342 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES06 ALCAMI 2024-09-09T00:00:00.000 0 Wavefunction naproanilide CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-939.7712078 RMSD=7.977e-09 Dipole=0.5579949,0.3017724,0.6466662 Quadrupole=-1.565004,1.177579,0.387425,-1.0578662,-1.7779951,-2.4698888 PG=C01 [X(C19H17N1O2)] 0 0.2767672094 -1.9549585454 0.6865558702 0 -2.558459515 -1.863504429 -1.5021352421 0 -2.0123677085 -0.5696650874 0.3249995979 0 -0.698271928 -2.5640766343 -0.1693075973 0 3.2416924252 0.1739370164 0.5570188109 0 3.172448672 0.707324326 -0.7698556488 0 1.2114130899 -1.0920530285 0.1534922992 0 2.2424994683 -0.7276200054 0.9908136915 0 2.0962872048 0.310226297 -1.599779966 0 1.1310627186 -0.5656558318 -1.1599979229 0 -1.8569951964 -1.6163786172 -0.5355399453 0 -1.2349546708 -3.783470514 0.5710984282 0 4.3203338333 0.5687239371 1.3947139871 0 4.1766771557 1.611866724 -1.2046202387 0 5.2761488885 1.4456768418 0.9426489204 0 5.2055669652 1.974442179 -0.3697499225 0 -2.9525039601 0.4823379252 0.2925028218 0 -2.7991273931 1.5078564154 1.2362651506 0 -4.0108043675 0.5370996553 -0.6231669296 0 -3.6911024174 2.5729297164 1.2682282066 0 -4.8952782473 1.6134335321 -0.5790545731 0 -4.7467177323 2.6328770168 0.3585752072 0 2.2809298407 -1.1474159055 1.9894701796 0 2.0307598571 0.7143381551 -2.604380987 0 0.3165507645 -0.8327013968 -1.8197330091 0 -0.4245446052 -4.4903003947 0.7565389338 0 -2.0059142189 -4.2673889761 -0.0303735484 0 -1.6664354254 -3.4857890417 1.529531053 0 4.3772242186 0.1649821375 2.4001424398 0 4.1177660684 2.0133866583 -2.2110093547 0 -1.3136487139 -0.5177546216 1.0544894281 0 6.0931612743 1.7380911907 1.592774746 0 5.9674715175 2.6657331099 -0.7111431062 0 -1.9760032363 1.4695986906 1.9432555387 0 -4.1291080277 -0.2492137065 -1.3524470449 0 -3.5581260564 3.3578364187 2.0040489754 0 -5.7116791378 1.648883883 -1.2917241858 0 -5.4423120527 3.463453047 0.3814256597 0 -0.2383817072 -2.8728930752 -1.1121710722 Gaussian 16 9-Sep-2024 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:.2768,-1.955,.6866;-2.5585,-1.8635,-1.5021;-2.0124,-.5697,.325;-.6983,-2.5641,-.1693;3.2417,.1739,.557;3.1724,.7073,-.7699;1.2114,-1.0921,.1535;2.2425,-.7276,.9908;2.0963,.3102,-1.5998;1.1311,-.5657,-1.16;-1.857,-1.6164,-.5355;-1.235,-3.7835,.5711;4.3203,.5687,1.3947;4.1767,1.6119,-1.2046;5.2761,1.4457,.9426;5.2056,1.9744,-.3698;-2.9525,.4823,.2925;-2.7991,1.5079,1.2363;-4.0108,.5371,-.6232;-3.6911,2.5729,1.2682;-4.8953,1.6134,-.5791;-4.7467,2.6329,.3586;2.2809,-1.1474,1.9895;2.0308,.7143,-2.6044;.3166,-.8327,-1.8197;-.4245,-4.4903,.7565;-2.0059,-4.2674,-.0304;-1.6664,-3.4858,1.5295;4.3772,.165,2.4001;4.1178,2.0134,-2.211;-1.3136,-.5178,1.0545;6.0932,1.7381,1.5928;5.9675,2.6657,-.7111;-1.976,1.4696,1.9433;-4.1291,-.2492,-1.3524;-3.5581,3.3578,2.004;-5.7117,1.6489,-1.2917;-5.4423,3.4635,.3814;-.2384,-2.8729,-1.1122; oldchk=opt-b3lyp-pople.chk #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 CONF34 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 1641.0083952295 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 -0.0362099761 0.000000 3.582910 0.000000 2.699981 2.304487 0.000000 1.433258 2.393226 2.439029 0.000000 3.652363 6.483290 5.311490 4.852586 0.000000 4.194503 6.323662 5.450847 5.103450 1.431745 0.000000 1.379248 4.189055 3.270331 2.432684 2.426437 2.817089 0.000000 2.337314 5.527589 4.309542 3.656035 1.413991 2.454349 1.377337 0.000000 3.697167 5.138220 4.621691 4.256457 2.445876 1.415834 2.413162 2.794580 0.000000 2.463685 3.926072 3.476548 2.884722 2.819557 2.437200 1.417324 2.426420 1.375586 0.000000 2.482156 1.219602 1.363920 1.541070 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0.000000 5.129230 2.940203 2.473398 4.560280 7.356863 7.186767 5.525296 6.580901 6.188846 5.286119 3.046972 5.272470 8.572089 8.278168 9.461754 9.331220 1.400518 2.422399 0.000000 6.048479 5.351611 3.685612 6.116566 7.370524 7.398824 6.221687 6.795456 6.843915 6.245020 4.916079 6.849998 8.259295 8.303046 9.043688 9.065974 2.422425 1.389612 2.797175 0.000000 6.409777 4.289743 3.727520 5.935853 8.341049 8.120693 6.719223 7.674170 7.184860 6.434494 4.434495 6.621736 9.482335 9.093498 10.285993 10.109461 2.411091 2.774956 1.393820 2.404813 0.000000 6.811109 5.335557 4.211184 6.608850 8.360650 8.227655 7.029686 7.780863 7.487094 6.861850 5.215948 7.317593 9.356588 9.116634 10.109819 10.000598 2.801497 2.414357 2.428512 1.394771 1.393013 0.000000 2.523168 6.010306 4.640761 3.942447 2.172776 3.442201 2.125499 1.083984 3.878341 3.402909 4.870116 4.617576 2.730941 4.627063 4.097719 4.885225 5.737998 5.781416 7.017791 7.072929 8.106637 8.144830 0.000000 4.586055 5.377839 5.155271 4.911741 3.428241 2.160784 3.397093 3.879369 1.084815 2.129338 4.982668 6.401472 4.610435 2.714747 4.863006 4.081769 5.768767 6.221579 6.360591 7.154801 7.271886 7.641603 4.963082 0.000000 2.746366 3.070685 3.176937 2.598351 3.901118 3.410290 2.182123 3.408738 2.126529 1.081662 2.643408 4.102473 5.322306 4.610299 6.117138 5.821081 4.108234 4.952251 4.694052 6.098780 5.889484 6.510910 4.297425 2.438753 0.000000 2.631481 4.068815 4.251916 2.154636 5.936010 6.502580 3.819438 4.617984 5.912012 4.636363 3.461331 1.091220 6.965261 7.890110 8.232155 8.646362 5.597592 6.468900 6.327685 7.798811 7.682892 8.341415 4.473767 6.664275 4.534802 0.000000 3.327455 2.872290 3.714767 2.151861 6.899839 7.218729 4.524131 5.623327 6.343946 4.981918 2.702818 1.091020 8.089516 8.612139 9.306682 9.543642 4.853884 5.965486 5.239666 7.163532 6.575222 7.434847 5.673714 6.909259 4.515831 1.780351 0.000000 2.613443 3.552255 3.174011 2.161700 6.199120 6.803248 3.988166 4.814300 6.193577 4.856618 2.792047 1.092421 7.231781 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3.399643 1.078950 3.876117 2.157454 3.408150 7.284488 6.359225 4.508070 6.013188 4.733029 4.984574 9.306512 8.594616 3.713794 10.822130 10.528490 4.295560 0.000000 6.683411 6.368286 4.542449 6.926132 7.646479 7.747283 6.780456 7.166928 7.365317 6.884292 5.838337 7.645177 8.379771 8.554014 9.100953 9.184281 3.400685 2.141961 3.881203 1.084063 3.391658 2.155435 7.375099 7.711119 6.869864 8.542182 8.043152 7.116099 8.562768 8.859660 4.578160 9.794900 9.929163 2.464194 4.960131 0.000000 7.263798 4.724822 4.606589 6.644028 9.260463 8.949112 7.584892 8.609687 7.927877 7.193376 5.108066 7.281596 10.441503 9.888809 11.214548 10.960944 3.388754 3.859220 2.139161 3.389682 1.084281 2.150089 9.081152 7.908338 6.540383 8.356959 7.094081 7.119575 10.845175 9.879066 5.435229 12.152471 11.737701 4.944948 2.472042 4.291903 0.000000 7.884171 6.343570 5.294690 7.690276 9.287824 9.117883 8.067010 8.774553 8.408240 7.862503 6.284904 8.381869 10.233057 9.923148 10.921163 10.777697 3.885112 3.397283 3.409100 2.155501 2.155073 1.083619 9.137526 8.504086 7.514422 9.411742 8.470202 7.991705 10.553598 10.010919 5.774850 11.726525 11.489701 4.293025 4.302873 2.488819 2.482871 0.000000 2.084083 2.560019 3.243046 1.093553 4.917345 4.956703 2.622060 3.896089 3.977523 2.683470 2.128671 2.157708 6.237875 6.293994 7.299478 7.326966 4.538408 5.591381 5.108654 6.873468 6.488299 7.266477 4.352514 4.499325 2.229569 2.478455 2.497814 3.064893 6.547431 6.637710 3.375988 8.286516 8.327654 5.586788 4.698849 7.717093 7.101809 8.334327 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:.2214,1.914,-.7945;-2.6189,1.8572,1.3888;-2.0149,.4684,-.3481;-.7804,2.54,.0172;3.2648,-.0862,-.5185;3.2096,-.5337,.8404;1.1857,1.1245,-.2037;2.234,.7459,-1.0129;2.115,-.1248,1.6399;1.1192,.6826,1.1413;-1.9038,1.5744,.4422;-1.3597,3.6867,-.8029;4.3618,-.4933,-1.3259;4.2455,-1.3686,1.336;5.3483,-1.3013,-.815;5.2916,-1.7452,.5291;-2.9143,-.6146,-.2488;-2.7172,-1.6931,-1.1228;-3.9741,-.6499,.6661;-3.5677,-2.7915,-1.0868;-4.8166,-1.76,.6907;-4.6246,-2.8323,-.1776;2.2612,1.1005,-2.0369;2.0601,-.4644,2.6687;.2918,.9608,1.7802;-.576,4.4105,-1.0325;-2.1515,4.1789,-.2363;-1.7748,3.3104,-1.7407;4.4081,-.1544,-2.3556;4.1971,-1.7052,2.3664;-1.3112,.3957,-1.071;6.179,-1.6041,-1.4426;6.0777,-2.3828,.917;-1.8927,-1.6697,-1.8288;-4.1259,.1774,1.3418;-3.4012,-3.6173,-1.7691;-5.6345,-1.7801,1.4022;-5.2878,-3.6887,-.1475;-.3372,2.9274,.9388; 0.4430038 0.1522289 0.1286179 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= 1.26D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 6.15D-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= 603 603 603 603 603 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -939.771207809332 -939.771207809 1 9.357212741833e+02 -5.468368060433e+03 1.951903393187e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414826702 LenY= 1414456430 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 4.0400 306.89 0.0496 0.000 75 78 0.13998 75 80 0.14077 77 78 0.65435 77 80 -0.14643 -939.622741075 2 Singlet-A 4.3715 283.62 0.0216 0.000 75 78 -0.21852 76 78 0.60591 77 78 0.14675 77 80 0.23754 3 Singlet-A 4.4615 277.90 0.0177 0.000 75 78 0.44802 76 78 0.35628 77 78 -0.15758 77 80 -0.36534 4 Singlet-A 4.6212 268.29 0.0011 0.000 73 79 0.15139 75 79 0.10650 77 79 0.67124 5 Singlet-A 4.9328 251.35 0.0056 0.000 74 78 -0.17392 74 79 -0.35406 76 80 -0.13662 76 81 0.55301 6 Singlet-A 5.0388 246.06 0.0497 0.000 73 78 0.32930 73 79 0.30566 75 78 0.14927 75 79 0.22619 76 79 -0.19354 77 79 -0.16400 77 81 0.35654 7 Singlet-A 5.0532 245.36 0.0641 0.000 73 78 -0.18481 73 79 -0.11963 75 78 -0.12286 75 79 -0.10567 76 79 0.20260 77 80 -0.20667 77 81 0.56804 8 Singlet-A 5.1087 242.69 0.3350 0.000 73 78 0.12964 73 79 0.23335 74 81 0.10835 75 79 0.11601 76 79 0.59313 77 81 -0.12201 9 Singlet-A 5.2300 237.06 0.0175 0.000 73 78 0.18356 73 79 -0.20281 74 78 0.55287 74 79 -0.10396 75 78 0.10701 75 79 -0.16822 76 81 0.10457 77 82 0.14016 10 Singlet-A 5.2365 236.77 0.0076 0.000 72 78 -0.12065 74 78 -0.25231 77 82 0.60479 77 83 -0.12030 77 84 -0.11796 PT19687.500S Mon Sep 9 15:12:06 2024 -19.17194 -19.10709 -14.36588 -10.28942 -10.25482 -10.24979 -10.23134 -10.19617 -10.19155 -10.19067 -10.18976 -10.18499 -10.18412 -10.18372 -10.18361 -10.18261 -10.18142 -10.18125 -10.18064 -10.18050 -10.17706 -10.17558 -1.08892 -1.05712 -0.95855 -0.88736 -0.86007 -0.83727 -0.80302 -0.78239 -0.75879 -0.75620 -0.74848 -0.72925 -0.67534 -0.64493 -0.64097 -0.62922 -0.61529 -0.60939 -0.57843 -0.56263 -0.55410 -0.52900 -0.52180 -0.51228 -0.49247 -0.48006 -0.46363 -0.46202 -0.45810 -0.44691 -0.44469 -0.44106 -0.43302 -0.42793 -0.42676 -0.42005 -0.41122 -0.40663 -0.40041 -0.39383 -0.37767 -0.37453 -0.37239 -0.35978 -0.35850 -0.35526 -0.34199 -0.32571 -0.32052 -0.29631 -0.27050 -0.26377 -0.25014 -0.23515 -0.22243 -0.05687 -0.03223 -0.02325 -0.02098 -0.00496 0.00083 0.00526 0.00862 0.00971 0.01743 0.02224 0.02414 0.03244 0.03378 0.03648 0.04474 0.04590 0.04997 0.05083 0.05387 0.05976 0.06586 0.06850 0.07141 0.07291 0.07557 0.07916 0.08306 0.08709 0.08949 0.09325 0.09677 0.10343 0.10366 0.10873 0.11209 0.11728 0.12336 0.12493 0.13019 0.13196 0.13293 0.13644 0.13980 0.14150 0.14397 0.14787 0.15375 0.15820 0.15908 0.16134 0.16358 0.16759 0.17216 0.17371 0.17572 0.17856 0.18335 0.18809 0.18942 0.19057 0.19456 0.19575 0.19747 0.19917 0.20112 0.20228 0.20386 0.20596 0.20875 0.20977 0.21224 0.21675 0.21977 0.22278 0.22551 0.22888 0.23005 0.23300 0.23454 0.23741 0.23943 0.24413 0.24653 0.25037 0.25505 0.25608 0.26167 0.26273 0.27055 0.27357 0.27415 0.27478 0.28160 0.28371 0.28522 0.28818 0.29609 0.29810 0.30081 0.30292 0.30653 0.30848 0.31373 0.31689 0.32377 0.32444 0.33038 0.33116 0.33940 0.34015 0.34586 0.34748 0.35170 0.35284 0.36190 0.37169 0.37618 0.38315 0.38910 0.39201 0.40620 0.40889 0.41194 0.43576 0.45240 0.45508 0.46803 0.47668 0.48029 0.48650 0.49650 0.49714 0.50695 0.51303 0.52262 0.52508 0.53286 0.53487 0.53904 0.54165 0.54512 0.54656 0.54941 0.55379 0.55548 0.56581 0.57044 0.57202 0.57792 0.58001 0.58659 0.59260 0.59689 0.59960 0.60794 0.61304 0.62331 0.62704 0.63383 0.63684 0.64275 0.64881 0.65568 0.66127 0.67355 0.67697 0.67971 0.68516 0.68911 0.69482 0.69789 0.70122 0.70522 0.70898 0.71283 0.71429 0.72002 0.72461 0.73063 0.73665 0.73942 0.74536 0.74634 0.75062 0.75840 0.76283 0.76697 0.77939 0.78808 0.79325 0.81658 0.81977 0.82091 0.82842 0.83201 0.84371 0.84870 0.85490 0.85776 0.86210 0.86623 0.87022 0.89119 0.89347 0.90321 0.91457 0.91631 0.92234 0.92491 0.92955 0.94094 0.94491 0.95230 0.95412 0.96780 0.98445 0.98918 0.99859 1.00851 1.01919 1.02093 1.03235 1.03434 1.03838 1.05182 1.06067 1.07264 1.07530 1.08300 1.09834 1.09966 1.10783 1.11839 1.12452 1.13254 1.13839 1.14267 1.14421 1.15226 1.15985 1.18063 1.20927 1.21566 1.23603 1.25184 1.27537 1.27969 1.32049 1.32179 1.32438 1.33098 1.33589 1.34232 1.35880 1.38048 1.40808 1.43427 1.46012 1.47655 1.48230 1.48814 1.48977 1.49367 1.50205 1.50927 1.51272 1.51760 1.51922 1.53347 1.54463 1.54837 1.56134 1.56419 1.56493 1.56835 1.57096 1.57432 1.58088 1.58372 1.59805 1.60820 1.61486 1.62372 1.64753 1.65024 1.65684 1.66628 1.67007 1.68247 1.69255 1.70492 1.71055 1.73220 1.73645 1.73681 1.74335 1.75043 1.76194 1.76298 1.76938 1.77274 1.77947 1.78894 1.82117 1.83053 1.84295 1.85086 1.86454 1.87003 1.88162 1.88989 1.89381 1.89787 1.90673 1.91457 1.91618 1.92112 1.92882 1.94266 1.94426 1.94671 1.96352 1.96451 1.96986 1.97539 1.98466 1.99997 2.00918 2.01574 2.01916 2.02821 2.03290 2.04339 2.06491 2.07983 2.08654 2.09602 2.09927 2.12293 2.14033 2.14422 2.15425 2.17092 2.18702 2.19853 2.22530 2.23977 2.24315 2.26097 2.28893 2.31580 2.34082 2.35353 2.37059 2.38156 2.39290 2.39469 2.39957 2.40712 2.41787 2.42159 2.44651 2.45752 2.46382 2.47720 2.48502 2.50022 2.54603 2.55939 2.56705 2.57845 2.59341 2.62394 2.63456 2.64878 2.64995 2.65440 2.67006 2.68533 2.68713 2.69312 2.69398 2.69719 2.70860 2.71978 2.72550 2.73301 2.74485 2.75229 2.75502 2.76008 2.76086 2.76704 2.77257 2.78025 2.78824 2.79031 2.79763 2.80354 2.80807 2.81682 2.83285 2.83747 2.84082 2.84832 2.87812 2.88995 2.89687 2.90474 2.90935 2.92165 2.92697 2.93286 2.93522 2.94178 2.95892 2.97978 3.02480 3.04845 3.06515 3.07215 3.07869 3.08792 3.10213 3.10581 3.15281 3.17805 3.19354 3.20682 3.23481 3.26068 3.30454 3.33109 3.34248 3.35074 3.36575 3.37129 3.38283 3.39551 3.44695 3.45505 3.48073 3.48992 3.52503 3.53517 3.53863 3.56557 3.61675 3.62604 3.64313 3.67654 3.67964 3.74207 3.80390 3.81751 3.89363 3.92942 3.94657 3.99248 4.03019 4.03619 4.04948 4.05949 4.08388 4.14756 4.15197 4.17703 4.18078 4.19946 4.22985 4.28107 4.41388 4.82023 4.83106 4.84675 4.85237 5.05633 5.11930 5.15284 5.29666 5.42987 5.77679 5.87192 23.55504 23.62143 23.79461 23.81988 23.89848 23.90762 23.94394 23.94989 23.95466 23.96782 23.98338 24.00361 24.06541 24.09898 24.11035 24.12281 24.17560 24.19030 24.19373 35.63304 49.96300 50.03931 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 0.000433 -0.275406 0.111892 -0.210083 0.133340 0.567346 -0.868216 0.005097 -0.069842 0.115499 0.074719 -0.533540 -0.182659 -0.120598 -0.318883 -0.236816 -0.290982 -0.188130 0.679107 -0.276088 -0.530187 -0.081276 0.117070 0.124693 0.143677 0.161215 0.176578 0.159347 0.119200 0.120215 0.265743 0.127354 0.126676 0.107043 0.167562 0.126506 0.129132 0.125011 0.198252 -0.00000 1.4545 -0.8180 -1.5864 2.3025 -128.8379 -125.3444 -125.6334 1.4548 2.4132 -3.2690 -2.2327 1.2608 0.9718 1.4548 2.4132 -3.2690 17.5273 29.6723 -2.7605 -19.3252 -60.8008 -4.2315 20.7673 -6.8468 -13.2526 1.9806 -8174.2498 -2425.6618 -860.7889 -90.9657 -202.0726 42.0899 13.0586 -8.2410 -24.9446 -1734.2986 -1515.9004 -579.2061 -78.2662 64.5049 -6.5342 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES06 ALCAMI 2024-09-09T00:00:00.000 0 Electronic spectrum naproanilide CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-939.7712078 RMSD=7.670e-09 PG=C01 [X(C19H17N1O2)] 0 0.2767672094 -1.9549585454 0.6865558702 0 -2.558459515 -1.863504429 -1.5021352421 0 -2.0123677085 -0.5696650874 0.3249995979 0 -0.698271928 -2.5640766343 -0.1693075973 0 3.2416924252 0.1739370164 0.5570188109 0 3.172448672 0.707324326 -0.7698556488 0 1.2114130899 -1.0920530285 0.1534922992 0 2.2424994683 -0.7276200054 0.9908136915 0 2.0962872048 0.310226297 -1.599779966 0 1.1310627186 -0.5656558318 -1.1599979229 0 -1.8569951964 -1.6163786172 -0.5355399453 0 -1.2349546708 -3.783470514 0.5710984282 0 4.3203338333 0.5687239371 1.3947139871 0 4.1766771557 1.611866724 -1.2046202387 0 5.2761488885 1.4456768418 0.9426489204 0 5.2055669652 1.974442179 -0.3697499225 0 -2.9525039601 0.4823379252 0.2925028218 0 -2.7991273931 1.5078564154 1.2362651506 0 -4.0108043675 0.5370996553 -0.6231669296 0 -3.6911024174 2.5729297164 1.2682282066 0 -4.8952782473 1.6134335321 -0.5790545731 0 -4.7467177323 2.6328770168 0.3585752072 0 2.2809298407 -1.1474159055 1.9894701796 0 2.0307598571 0.7143381551 -2.604380987 0 0.3165507645 -0.8327013968 -1.8197330091 0 -0.4245446052 -4.4903003947 0.7565389338 0 -2.0059142189 -4.2673889761 -0.0303735484 0 -1.6664354254 -3.4857890417 1.529531053 0 4.3772242186 0.1649821375 2.4001424398 0 4.1177660684 2.0133866583 -2.2110093547 0 -1.3136487139 -0.5177546216 1.0544894281 0 6.0931612743 1.7380911907 1.592774746 0 5.9674715175 2.6657331099 -0.7111431062 0 -1.9760032363 1.4695986906 1.9432555387 0 -4.1291080277 -0.2492137065 -1.3524470449 0 -3.5581260564 3.3578364187 2.0040489754 0 -5.7116791378 1.648883883 -1.2917241858 0 -5.4423120527 3.463453047 0.3814256597 0 -0.2383817072 -2.8728930752 -1.1121710722 Gaussian 16 9-Sep-2024 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:.2768,-1.955,.6866;-2.5585,-1.8635,-1.5021;-2.0124,-.5697,.325;-.6983,-2.5641,-.1693;3.2417,.1739,.557;3.1724,.7073,-.7699;1.2114,-1.0921,.1535;2.2425,-.7276,.9908;2.0963,.3102,-1.5998;1.1311,-.5657,-1.16;-1.857,-1.6164,-.5355;-1.235,-3.7835,.5711;4.3203,.5687,1.3947;4.1767,1.6119,-1.2046;5.2761,1.4457,.9426;5.2056,1.9744,-.3698;-2.9525,.4823,.2925;-2.7991,1.5079,1.2363;-4.0108,.5371,-.6232;-3.6911,2.5729,1.2682;-4.8953,1.6134,-.5791;-4.7467,2.6329,.3586;2.2809,-1.1474,1.9895;2.0308,.7143,-2.6044;.3166,-.8327,-1.8197;-.4245,-4.4903,.7565;-2.0059,-4.2674,-.0304;-1.6664,-3.4858,1.5295;4.3772,.165,2.4001;4.1178,2.0134,-2.211;-1.3136,-.5178,1.0545;6.0932,1.7381,1.5928;5.9675,2.6657,-.7111;-1.976,1.4696,1.9433;-4.1291,-.2492,-1.3524;-3.5581,3.3578,2.004;-5.7117,1.6489,-1.2917;-5.4423,3.4635,.3814;-.2384,-2.8729,-1.1122; oldchk=opt-b3lyp-pople.chk #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 CONF34 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 1641.0083952295 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 -0.0362099761 0.000000 3.582910 0.000000 2.699981 2.304487 0.000000 1.433258 2.393226 2.439029 0.000000 3.652363 6.483290 5.311490 4.852586 0.000000 4.194503 6.323662 5.450847 5.103450 1.431745 0.000000 1.379248 4.189055 3.270331 2.432684 2.426437 2.817089 0.000000 2.337314 5.527589 4.309542 3.656035 1.413991 2.454349 1.377337 0.000000 3.697167 5.138220 4.621691 4.256457 2.445876 1.415834 2.413162 2.794580 0.000000 2.463685 3.926072 3.476548 2.884722 2.819557 2.437200 1.417324 2.426420 1.375586 0.000000 2.482156 1.219602 1.363920 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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:.2214,1.914,-.7945;-2.6189,1.8572,1.3888;-2.0149,.4684,-.3481;-.7804,2.54,.0172;3.2648,-.0862,-.5185;3.2096,-.5337,.8404;1.1857,1.1245,-.2037;2.234,.7459,-1.0129;2.115,-.1248,1.6399;1.1192,.6826,1.1413;-1.9038,1.5744,.4422;-1.3597,3.6867,-.8029;4.3618,-.4933,-1.3259;4.2455,-1.3686,1.336;5.3483,-1.3013,-.815;5.2916,-1.7452,.5291;-2.9143,-.6146,-.2488;-2.7172,-1.6931,-1.1228;-3.9741,-.6499,.6661;-3.5677,-2.7915,-1.0868;-4.8166,-1.76,.6907;-4.6246,-2.8323,-.1776;2.2612,1.1005,-2.0369;2.0601,-.4644,2.6687;.2918,.9608,1.7802;-.576,4.4105,-1.0325;-2.1515,4.1789,-.2363;-1.7748,3.3104,-1.7407;4.4081,-.1544,-2.3556;4.1971,-1.7052,2.3664;-1.3112,.3957,-1.071;6.179,-1.6041,-1.4426;6.0777,-2.3828,.917;-1.8927,-1.6697,-1.8288;-4.1259,.1774,1.3418;-3.4012,-3.6173,-1.7691;-5.6345,-1.7801,1.4022;-5.2878,-3.6887,-.1475;-.3372,2.9274,.9388; 0.4430038 0.1522289 0.1286179 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= 1.12D-06 NBF= 1011 NBsUse= 1006 1.00D-06 EigRej= 9.43D-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 1115 1121 1124 1124 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -939.776328070611 -939.837476186731 -0.061148116120 -939.837468638777 0.000007547954 -939.837687202419 -0.000218563641 -939.837731025527 -0.000043823108 -939.837738137072 -0.000007111545 -939.837738487240 -0.000000350168 -939.837738535637 -0.000000048397 -939.837738540690 -0.000000005054 -939.837738541334 -0.000000000643 -939.837738541342 -0.000000000009 -939.837738541 11 9.354113919257e+02 -5.468399314538e+03 1.952177998817e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412945134 LenY= 1411637542 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. 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1.09192 1.09450 1.09913 1.10494 1.11233 1.11868 1.12433 1.12805 1.13232 1.13592 1.13941 1.14559 1.15111 1.15493 1.15784 1.16476 1.16741 1.17043 1.17541 1.17713 1.18018 1.18459 1.18819 1.19324 1.20173 1.20679 1.21495 1.21624 1.21917 1.22282 1.22919 1.23598 1.23841 1.24173 1.24404 1.25044 1.25690 1.26099 1.26287 1.26818 1.27048 1.28000 1.28216 1.28618 1.28978 1.29177 1.29452 1.30098 1.30990 1.31204 1.31729 1.32253 1.32722 1.33007 1.33255 1.33662 1.33969 1.34350 1.35313 1.35343 1.35672 1.36183 1.36634 1.38001 1.38122 1.38883 1.39192 1.39640 1.39866 1.40285 1.40710 1.40753 1.41498 1.42296 1.42669 1.43216 1.43715 1.44040 1.44570 1.44874 1.45595 1.47059 1.47253 1.47402 1.48003 1.48131 1.48780 1.49575 1.49932 1.50347 1.51076 1.51385 1.51838 1.52366 1.52498 1.53400 1.53508 1.54287 1.54938 1.55634 1.56108 1.56313 1.57102 1.58469 1.59072 1.59683 1.60417 1.60909 1.61206 1.61764 1.62175 1.62399 1.63216 1.63961 1.64413 1.64951 1.65701 1.66670 1.67958 1.68076 1.70039 1.70777 1.72918 1.73490 1.74201 1.76371 1.77357 1.78623 1.78814 1.79398 1.80468 1.81077 1.82362 1.84601 1.85111 1.86296 1.87189 1.88001 1.89241 1.90722 1.90992 1.91133 1.92521 1.93215 1.94551 1.95823 1.96951 1.97151 1.98012 1.98623 1.99757 1.99788 2.01213 2.01974 2.02405 2.02543 2.02894 2.04048 2.04368 2.05046 2.05894 2.07069 2.08100 2.08665 2.09362 2.09688 2.10576 2.11425 2.12612 2.13490 2.15163 2.15251 2.16784 2.17796 2.18970 2.19851 2.21582 2.22449 2.23972 2.27525 2.28772 2.31808 2.32529 2.34587 2.35125 2.36214 2.37106 2.37607 2.38218 2.38742 2.40402 2.41173 2.41558 2.42381 2.43216 2.46627 2.47239 2.47853 2.48925 2.49742 2.51328 2.53086 2.54621 2.55924 2.58973 2.59270 2.59687 2.60724 2.62519 2.63106 2.63345 2.64516 2.67549 2.69003 2.69542 2.70582 2.71525 2.71781 2.72505 2.73372 2.75933 2.76719 2.77453 2.78517 2.78879 2.78976 2.79691 2.80038 2.80549 2.81296 2.81840 2.82100 2.82791 2.82978 2.83676 2.85315 2.86149 2.86249 2.86811 2.87561 2.87602 2.87993 2.88761 2.88840 2.89292 2.89779 2.90295 2.90593 2.91059 2.91693 2.91999 2.92432 2.93160 2.93578 2.94005 2.94822 2.96750 2.97169 2.97660 2.98170 3.00068 3.01444 3.01682 3.03241 3.04675 3.04834 3.05943 3.06035 3.07257 3.07641 3.09110 3.10693 3.11442 3.12143 3.12500 3.13440 3.14462 3.15161 3.16016 3.17146 3.18399 3.19490 3.20187 3.20691 3.21832 3.22842 3.23543 3.24222 3.24581 3.24926 3.25470 3.26299 3.27425 3.28176 3.28597 3.29702 3.30059 3.31012 3.31477 3.33060 3.33473 3.34169 3.35039 3.35971 3.36477 3.37212 3.37413 3.38261 3.39105 3.39628 3.39780 3.39879 3.40811 3.41020 3.42925 3.43539 3.45290 3.45857 3.46281 3.47597 3.49715 3.50089 3.51720 3.51947 3.53098 3.53523 3.53771 3.55253 3.55574 3.56946 3.57792 3.58292 3.58932 3.60518 3.61207 3.61841 3.62433 3.63707 3.65164 3.65755 3.67296 3.68356 3.69128 3.69791 3.71162 3.71776 3.72152 3.72749 3.74338 3.74731 3.75647 3.76088 3.76983 3.77196 3.78464 3.79168 3.79716 3.79987 3.80848 3.81181 3.81450 3.82881 3.85349 3.87088 3.89007 3.89710 3.92327 3.92793 3.94583 3.94659 3.95969 3.97974 3.99282 4.00927 4.01256 4.02082 4.05737 4.09079 4.10647 4.11885 4.14510 4.15215 4.16764 4.16777 4.17451 4.17678 4.18640 4.19404 4.20050 4.20677 4.21495 4.22521 4.24225 4.24950 4.25090 4.25417 4.26929 4.28105 4.28511 4.30783 4.31355 4.32054 4.32626 4.33086 4.33254 4.33391 4.34218 4.35193 4.35758 4.36387 4.38099 4.39492 4.40073 4.41303 4.42244 4.43146 4.43686 4.45470 4.45943 4.46635 4.47297 4.47570 4.48394 4.48858 4.52196 4.52466 4.53285 4.53758 4.54350 4.54794 4.55550 4.56104 4.56533 4.57566 4.58965 4.59561 4.62734 4.64895 4.65411 4.67375 4.67753 4.70069 4.70978 4.71114 4.72546 4.73379 4.74935 4.75371 4.77923 4.78569 4.80611 4.82199 4.83220 4.85985 4.87110 4.88857 4.90211 4.92830 4.93836 4.95903 4.99660 5.01149 5.02171 5.03418 5.06987 5.14338 5.16291 5.18048 5.21978 5.24881 5.26442 5.32354 5.33780 5.34709 5.38231 5.43174 5.46276 5.46726 5.50115 5.51598 5.55484 5.57257 5.62165 5.62758 5.66662 5.69946 5.71805 5.72574 5.77544 5.79781 5.81200 5.83894 5.89210 5.91398 5.91943 5.93345 5.94917 5.95153 5.96719 5.99870 6.02768 6.06836 6.08916 6.14516 6.18049 6.19917 6.27245 6.34938 6.38192 6.41771 6.52140 6.56729 6.65673 6.67493 6.80531 6.83867 6.98406 7.07076 7.08134 7.08476 7.11418 7.12204 7.12348 7.13454 7.14078 7.14363 7.15518 7.16528 7.17903 7.22101 7.23805 7.24111 7.24763 7.26177 7.28800 7.29240 7.30167 7.31785 7.32744 7.33051 7.33757 7.36200 7.36451 7.36981 7.38115 7.39530 7.41886 7.44104 7.44123 7.45455 7.47553 7.48501 7.48725 7.50061 7.52079 7.52391 7.54251 7.54878 7.56557 7.58831 7.59543 7.61292 7.62176 7.62303 7.63672 7.65030 7.65590 7.67655 7.74132 7.77121 7.84230 7.85376 7.85891 7.86156 7.87220 7.90906 7.92487 7.92887 7.93608 7.95845 7.96219 7.96788 7.98264 7.99482 8.02015 8.03541 8.08482 8.08977 8.10850 8.15975 8.17960 8.20162 8.22662 8.23973 8.27998 8.29572 8.30509 8.36628 8.38040 8.43827 8.44666 8.46742 8.47957 8.50075 8.52471 8.55304 8.60338 8.69275 8.70580 9.31610 9.38319 9.43568 10.37701 10.63433 10.84467 11.24074 11.39601 14.42340 14.44665 14.49945 14.52369 14.60151 14.69858 14.86474 15.05783 15.10174 15.12436 23.96422 23.99795 24.30550 24.45155 24.48266 24.82332 24.93526 24.94632 24.99199 25.13331 25.15848 25.27654 25.37198 25.41458 25.44375 25.47572 25.67763 25.79957 25.82240 36.15377 50.29586 50.48682 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 -0.632011 -0.751366 -0.721230 0.500798 0.389261 0.255799 0.288376 -0.186235 -0.027992 -0.422400 0.581739 -0.457194 -0.157625 -0.197459 -0.356628 -0.335085 0.597218 -0.437132 0.102724 -0.122124 -0.180251 -0.286157 0.129534 0.129697 0.167558 0.145443 0.171009 0.159789 0.129091 0.128419 0.239626 0.130927 0.131885 0.128010 0.179044 0.132193 0.132116 0.133286 0.187351 -0.00000 1.4020 -0.7371 -1.6088 2.2577 -129.0204 -125.1964 -125.6123 1.5269 2.4934 -3.3274 -2.4107 1.4133 0.9974 1.5269 2.4934 -3.3274 15.6089 30.4674 -2.7653 -18.4222 -57.4247 -4.4650 19.5495 -6.1007 -13.0163 2.4376 -8187.3117 -2427.1316 -862.2394 -87.7920 -193.2183 38.7543 11.9696 -8.3472 -24.2925 -1738.9358 -1518.1905 -578.8711 -75.7332 61.7027 -6.1209 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES06 ALCAMI 2024-09-09T00:00:00.000 0 Single Point naproanilide CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-939.8377385 RMSD=8.357e-09 Dipole=0.5385553,0.2686684,0.6532725 Quadrupole=-1.6925979,1.2920562,0.4005417,-1.116721,-1.8402599,-2.5094261 PG=C01 [X(C19H17N1O2)] 0 0.2767672094 -1.9549585454 0.6865558702 0 -2.558459515 -1.863504429 -1.5021352421 0 -2.0123677085 -0.5696650874 0.3249995979 0 -0.698271928 -2.5640766343 -0.1693075973 0 3.2416924252 0.1739370164 0.5570188109 0 3.172448672 0.707324326 -0.7698556488 0 1.2114130899 -1.0920530285 0.1534922992 0 2.2424994683 -0.7276200054 0.9908136915 0 2.0962872048 0.310226297 -1.599779966 0 1.1310627186 -0.5656558318 -1.1599979229 0 -1.8569951964 -1.6163786172 -0.5355399453 0 -1.2349546708 -3.783470514 0.5710984282 0 4.3203338333 0.5687239371 1.3947139871 0 4.1766771557 1.611866724 -1.2046202387 0 5.2761488885 1.4456768418 0.9426489204 0 5.2055669652 1.974442179 -0.3697499225 0 -2.9525039601 0.4823379252 0.2925028218 0 -2.7991273931 1.5078564154 1.2362651506 0 -4.0108043675 0.5370996553 -0.6231669296 0 -3.6911024174 2.5729297164 1.2682282066 0 -4.8952782473 1.6134335321 -0.5790545731 0 -4.7467177323 2.6328770168 0.3585752072 0 2.2809298407 -1.1474159055 1.9894701796 0 2.0307598571 0.7143381551 -2.604380987 0 0.3165507645 -0.8327013968 -1.8197330091 0 -0.4245446052 -4.4903003947 0.7565389338 0 -2.0059142189 -4.2673889761 -0.0303735484 0 -1.6664354254 -3.4857890417 1.529531053 0 4.3772242186 0.1649821375 2.4001424398 0 4.1177660684 2.0133866583 -2.2110093547 0 -1.3136487139 -0.5177546216 1.0544894281 0 6.0931612743 1.7380911907 1.592774746 0 5.9674715175 2.6657331099 -0.7111431062 0 -1.9760032363 1.4695986906 1.9432555387 0 -4.1291080277 -0.2492137065 -1.3524470449 0 -3.5581260564 3.3578364187 2.0040489754 0 -5.7116791378 1.648883883 -1.2917241858 0 -5.4423120527 3.463453047 0.3814256597 0 -0.2383817072 -2.8728930752 -1.1121710722