Gaussian 16 GINC-BELVIS15 ALCAMI Optimization metazachlor CONF6 gas EM64L-G16RevC.01 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 73 73 522 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C14H16ClN3O)] C1[X(C14H16ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 261.6222999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8038,-1.7377,-1.1414;-.3083,-2.8084,.0792;-.1787,-.5957,-.3758;-2.4902,-.3165,.277;-2.9278,.9222,.4932;.5239,.6396,-.2603;-1.5629,-.5633,-.794;1.0183,1.2425,-1.4207;.6752,1.235,.9966;.3493,-1.7931,.0152;1.7047,2.4446,-1.299;1.3789,2.4317,1.0748;.7953,.6471,-2.7794;.0783,.6542,2.2457;1.8918,3.0326,-.0609;-2.9563,-1.1987,1.1877;1.8321,-1.8186,.3515;-3.7525,-.4853,2.0462;-3.6968,.8332,1.5577;-1.8113,-1.5082,-1.2716;-1.698,.2429,-1.5105;2.102,2.9191,-2.1875;1.5156,2.9007,2.0412;1.557,.9877,-3.479;.8201,-.4401,-2.7691;-.171,.9538,-3.1873;.6208,.997,3.1257;-.959,.9749,2.3555;.071,-.4343,2.2717;2.4368,3.9639,.0195;-2.6851,-2.2405,1.1544;2.1459,-.9972,.9913;2.0488,-2.7649,.8396;-4.3034,-.8598,2.8917;-4.1936,1.7119,1.9383; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6485863/Gau-1640788.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6485863/" 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 metazachlor CONF6 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 -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 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 17 10 6 7 10 5 7 16 19 8 9 20 21 11 13 12 14 17 15 22 15 23 24 25 26 27 28 29 30 18 31 32 33 19 34 35 1.7831 1.2113 1.4258 1.4463 1.3657 1.3313 1.438 1.3509 1.3162 1.398 1.399 1.0875 1.0871 1.3896 1.5 1.3905 1.5013 1.5207 1.3833 1.0828 1.3834 1.0829 1.0889 1.0876 1.0928 1.0892 1.0913 1.0888 1.082 1.3711 1.0771 1.0874 1.0866 1.4072 1.0763 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 7 4 3 3 8 3 3 3 4 4 20 6 6 11 6 6 12 2 2 3 8 8 15 9 9 15 8 8 8 24 24 25 9 9 9 27 27 28 11 11 12 4 4 18 1 1 1 10 10 32 16 16 19 5 5 18 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 7 10 10 7 16 16 19 8 9 9 4 20 21 20 21 21 11 13 13 12 14 14 3 17 17 15 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 18 31 31 10 32 33 32 33 33 19 34 34 18 35 35 118.3983 123.0861 118.1873 119.5149 112.6233 127.7683 105.0994 118.7279 119.6527 121.6011 113.9351 109.0318 109.0358 109.2072 106.4656 109.055 118.3572 121.8756 119.7467 118.1306 122.6756 119.1712 122.6932 120.2341 117.063 120.8608 119.2352 119.9025 121.0205 119.1323 119.8442 110.7207 112.6299 110.9906 107.6253 106.9134 107.7154 110.6365 110.3631 114.1614 107.4331 107.3796 106.561 119.9939 120.0301 119.9758 106.4219 121.5994 131.9779 110.2082 107.5204 107.8725 113.5046 107.9646 109.6366 104.3071 127.4483 128.2391 111.5467 119.9543 128.4968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 10 6 6 6 10 10 10 6 6 7 7 7 16 5 5 5 16 16 16 5 5 7 7 4 4 3 3 9 9 3 3 8 8 6 6 13 13 6 6 6 11 11 11 6 6 14 14 6 6 6 12 12 12 2 2 2 3 3 3 8 8 22 22 9 9 23 23 4 4 31 31 16 16 34 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 6 6 6 6 7 7 7 7 7 7 10 10 10 10 5 5 7 7 7 7 7 7 16 16 16 16 19 19 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 8 9 8 9 4 20 21 4 20 21 2 17 2 17 19 19 3 20 21 3 20 21 18 31 18 31 18 35 11 13 11 13 12 14 12 14 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 32 33 1 32 33 12 30 12 30 11 30 11 30 19 34 19 34 5 35 5 35 -79.5585 98.9082 107.1476 -74.3857 -83.9865 153.7466 34.7769 89.6402 -32.6267 -151.5964 170.0617 -11.0722 -3.2455 175.6206 -177.162 -0.4079 96.3974 -141.4322 -23.8209 -79.8117 42.3587 159.97 0.2746 -179.4255 176.7009 -2.9992 0.3819 -179.1258 -179.8474 1.8042 1.7171 -176.6313 179.2873 -2.4573 -2.2913 175.964 -0.1509 179.4108 178.2337 -2.2046 -156.5625 -36.0033 84.8637 25.1116 145.6708 -93.4623 1.3242 -179.2954 -176.994 2.3865 156.696 -84.5367 35.4458 -25.0661 93.7012 -146.3162 104.5827 -134.7599 -13.0073 -74.3128 46.3446 168.0972 -0.7825 179.3984 179.6588 -0.1604 0.1777 179.9969 -179.1984 0.6209 -0.0295 179.1755 179.6269 -1.1682 -0.2242 179.2307 -179.4206 0.0343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 541 A 522 A 829 541 1627.7407780863 35 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= 522 RedAO= T EigKep= 1.20D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.29D-07 NBFU= 520 Berny optimization. local minimum Step number 20 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00083 0.00488 0.00581 0.01123 0.01491 0.01599 0.01634 0.01740 0.01947 0.02071 0.02186 0.02207 0.02258 0.02267 0.02282 0.02292 0.02302 0.02341 0.02667 0.03135 0.04321 0.04907 0.05786 0.05889 0.06951 0.06982 0.07102 0.07299 0.07335 0.07730 0.09577 0.10309 0.13421 0.14901 0.15746 0.15904 0.15950 0.15996 0.16000 0.16000 0.16001 0.16003 0.16020 0.16030 0.16063 0.16212 0.16318 0.20782 0.22094 0.22289 0.23415 0.23798 0.24091 0.24492 0.24877 0.24975 0.25074 0.25382 0.25899 0.28349 0.30113 0.31733 0.32394 0.32995 0.34390 0.34569 0.34911 0.34929 0.34983 0.34997 0.35106 0.35217 0.35343 0.35561 0.35651 0.35676 0.35773 0.36198 0.36379 0.36443 0.37840 0.38944 0.40045 0.41533 0.42090 0.43703 0.45763 0.46727 0.47316 0.47660 0.48134 0.50845 0.51602 0.54481 0.55607 0.60069 0.62221 1.00124 -7.63096860e-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 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 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 3.43117 2.30905 2.72504 2.76204 2.59360 2.55878 2.74054 2.57324 2.51278 2.65348 2.65779 2.05655 2.05360 2.64053 2.84991 2.63985 2.85166 2.88380 2.62692 2.04947 2.62940 2.04938 2.06216 2.05958 2.07078 2.06208 2.06481 2.06379 2.04890 2.60645 2.03689 2.05324 2.05165 2.67210 2.03659 2.04064 2.06991 2.15864 2.05035 2.09080 1.96279 2.22603 1.82701 2.07126 2.08271 2.12892 1.97995 1.88964 1.90196 1.90202 1.85966 1.93089 2.06140 2.12293 2.09864 2.05851 2.12829 2.09607 2.13901 2.09621 2.04793 2.10941 2.07993 2.09381 2.11112 2.07963 2.09238 1.93155 1.95210 1.93446 1.88830 1.87317 1.88146 1.92953 1.92884 1.97246 1.88438 1.88170 1.86347 2.09663 2.09368 2.09288 1.85825 2.10601 2.31878 1.93253 1.85959 1.86791 1.97938 1.87897 1.94289 1.82706 2.22020 2.23587 1.94961 2.08793 2.24562 -1.39484 1.72153 1.84879 -1.31803 -1.51063 2.65910 0.55789 1.53527 -0.57818 -2.67939 2.97840 -0.17169 -0.06222 3.07087 -3.06876 -0.01116 1.72154 -2.45516 -0.37121 -1.32211 0.78437 2.86832 0.00944 -3.11606 3.05908 -0.06642 0.00855 -3.12541 3.13844 0.01920 0.02277 -3.09647 3.13681 -0.03129 -0.03087 3.08421 -0.00210 3.13149 3.11746 -0.03214 -2.75120 -0.64435 1.45581 0.41321 2.52007 -1.66296 0.01860 -3.13376 -3.09699 0.03384 2.90963 -1.28831 0.79873 -0.25903 1.82621 -2.36994 1.77939 -2.41443 -0.25698 -1.35392 0.73545 2.89290 -0.00959 3.13353 3.14007 0.00001 0.00106 3.14112 -3.12969 0.01037 -0.00368 3.12819 3.11903 -0.03229 -0.00314 3.12996 -3.13489 -0.00179 -0.00001 -0.00001 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 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -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 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-0.00022 -0.00023 -0.00003 0.00002 -0.00007 -0.00001 0.00003 -0.00005 -0.00002 0.00001 -0.00004 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00018 0.00017 0.00005 0.00005 -0.00005 -0.00006 -0.00005 -0.00006 3.43108 2.30904 2.72504 2.76202 2.59364 2.55880 2.74056 2.57324 2.51278 2.65348 2.65780 2.05654 2.05360 2.64053 2.84991 2.63984 2.85167 2.88381 2.62691 2.04947 2.62940 2.04938 2.06216 2.05957 2.07078 2.06207 2.06481 2.06378 2.04890 2.60643 2.03689 2.05324 2.05165 2.67209 2.03659 2.04064 2.06990 2.15864 2.05036 2.09080 1.96281 2.22602 1.82698 2.07123 2.08274 2.12893 1.97996 1.88965 1.90195 1.90199 1.85965 1.93093 2.06140 2.12293 2.09864 2.05850 2.12832 2.09606 2.13900 2.09622 2.04793 2.10941 2.07993 2.09381 2.11113 2.07963 2.09238 1.93155 1.95210 1.93444 1.88831 1.87319 1.88147 1.92952 1.92883 1.97245 1.88439 1.88172 1.86347 2.09664 2.09367 2.09287 1.85824 2.10600 2.31880 1.93260 1.85963 1.86793 1.97931 1.87892 1.94289 1.82706 2.22019 2.23588 1.94963 2.08791 2.24561 -1.39485 1.72144 1.84874 -1.31816 -1.51067 2.65908 0.55783 1.53527 -0.57815 -2.67941 2.97845 -0.17166 -0.06221 3.07087 -3.06864 -0.01095 1.72163 -2.45507 -0.37111 -1.32214 0.78434 2.86830 0.00919 -3.11621 3.05894 -0.06646 0.00846 -3.12549 3.13841 0.01923 0.02282 -3.09636 3.13683 -0.03130 -0.03093 3.08412 -0.00211 3.13149 3.11740 -0.03219 -2.75099 -0.64413 1.45602 0.41348 2.52034 -1.66269 0.01862 -3.13375 -3.09694 0.03387 2.90944 -1.28851 0.79852 -0.25925 1.82599 -2.37017 1.77936 -2.41441 -0.25704 -1.35393 0.73548 2.89285 -0.00962 3.13354 3.14003 0.00001 0.00107 3.14110 -3.12966 0.01036 -0.00350 3.12836 3.11909 -0.03223 -0.00319 3.12990 -3.13494 -0.00185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000709 0.000137 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.599784e-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 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 17 10 6 7 10 5 7 16 19 8 9 20 21 11 13 12 14 17 15 22 15 23 24 25 26 27 28 29 30 18 31 32 33 19 34 35 1.8157 1.2219 1.442 1.4616 1.3725 1.354 1.4502 1.3617 1.3297 1.4042 1.4064 1.0883 1.0867 1.3973 1.5081 1.3969 1.509 1.526 1.3901 1.0845 1.3914 1.0845 1.0912 1.0899 1.0958 1.0912 1.0927 1.0921 1.0842 1.3793 1.0779 1.0865 1.0857 1.414 1.0777 1.0799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 5 5 7 4 3 3 8 3 3 3 4 4 20 6 6 11 6 6 12 2 2 3 8 8 15 9 9 15 8 8 8 24 24 25 9 9 9 27 27 28 11 11 12 4 4 18 1 1 1 10 10 32 16 16 19 5 5 18 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 7 10 10 7 16 16 19 8 9 9 4 20 21 20 21 21 11 13 13 12 14 14 3 17 17 15 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 18 31 31 10 32 33 32 33 33 19 34 34 18 35 35 118.597 123.6811 117.4762 119.794 112.4594 127.542 104.6799 118.6746 119.3307 121.9783 113.4429 108.2682 108.9743 108.9778 106.5509 110.6321 118.1096 121.6349 120.2431 117.9441 121.9423 120.0961 122.5562 120.1043 117.3377 120.8605 119.1714 119.9665 120.9584 119.1542 119.8846 110.6699 111.8474 110.8365 108.1915 107.3249 107.7998 110.5541 110.5143 113.0135 107.9673 107.8132 106.769 120.1282 119.9588 119.9129 106.4696 120.6656 132.8564 110.7258 106.5467 107.0232 113.4101 107.6569 111.3194 104.6829 127.2082 128.1062 111.7043 119.6295 128.6644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 10 10 6 6 6 10 10 10 6 6 7 7 7 16 5 5 5 16 16 16 5 5 7 7 4 4 3 3 9 9 3 3 8 8 6 6 13 13 6 6 6 11 11 11 6 6 14 14 6 6 6 12 12 12 2 2 2 3 3 3 8 8 22 22 9 9 23 23 4 4 31 31 16 16 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 6 6 6 6 7 7 7 7 7 7 10 10 10 10 5 5 7 7 7 7 7 7 16 16 16 16 19 19 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 8 9 8 9 4 20 21 4 20 21 2 17 2 17 19 19 3 20 21 3 20 21 18 31 18 31 18 35 11 13 11 13 12 14 12 14 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 32 33 1 32 33 12 30 12 30 11 30 11 30 19 34 19 34 5 35 5 -79.9185 98.6364 105.9279 -75.5173 -86.5529 152.355 31.9648 87.9648 -33.1273 -153.5175 170.6497 -9.8374 -3.5648 175.9481 -175.8272 -0.6397 98.6372 -140.6704 -21.269 -75.7514 44.941 164.3424 0.5409 -178.5371 175.2725 -3.8055 0.4902 -179.0726 179.8193 1.1002 1.3046 -177.4145 179.726 -1.7931 -1.7687 176.7122 -0.1201 179.4209 178.6176 -1.8415 -157.6324 -36.9185 83.4118 23.6754 144.3893 -95.2804 1.0657 -179.5512 -177.4444 1.9387 166.7097 -73.8147 45.7637 -14.8414 104.6342 -135.7874 101.9516 -138.3365 -14.7238 -77.5738 42.138 165.7507 -0.5497 179.5381 179.9129 0.0008 0.0606 179.9728 -179.3181 0.5942 -0.2108 179.2319 178.7074 -1.8499 -0.1799 179.3333 -179.6159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0445456327 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8038,-1.7377,-1.1414;-.3083,-2.8084,.0792;-.1787,-.5957,-.3758;-2.4902,-.3165,.277;-2.9278,.9222,.4932;.5239,.6396,-.2603;-1.5629,-.5633,-.7939;1.0183,1.2425,-1.4207;.6752,1.235,.9966;.3493,-1.7931,.0152;1.7047,2.4446,-1.299;1.3789,2.4317,1.0747;.7952,.6471,-2.7794;.0783,.6542,2.2457;1.8918,3.0326,-.0609;-2.9563,-1.1987,1.1877;1.8321,-1.8186,.3516;-3.7525,-.4853,2.0462;-3.6968,.8332,1.5577;-1.8113,-1.5082,-1.2716;-1.698,.2429,-1.5105;2.102,2.9191,-2.1875;1.5156,2.9007,2.0412;1.557,.9877,-3.479;.8201,-.4401,-2.769;-.171,.9538,-3.1873;.6208,.997,3.1257;-.9591,.9749,2.3555;.071,-.4343,2.2717;2.4368,3.9639,.0195;-2.6851,-2.2405,1.1544;2.1459,-.9972,.9913;2.0488,-2.7649,.8396;-4.3034,-.8598,2.8917;-4.1936,1.7119,1.9382; 0.000000 3.510147 0.000000 3.284146 2.262649 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1.095810 5.452062 4.318172 5.649851 4.908031 6.575536 6.030681 3.490956 2.414678 3.209480 5.859785 1.761764 1.766018 0.000000 5.727703 5.073238 3.966475 4.387877 4.355993 3.433901 4.753703 4.604182 2.150388 4.292641 4.806650 2.615175 5.957797 1.091204 4.002665 4.570662 4.289924 4.645839 4.494685 5.637791 5.189920 5.869729 2.353191 6.723885 6.109344 6.370914 0.000000 5.784284 4.290958 3.088910 2.727166 2.628479 2.956264 3.390665 4.239632 2.150981 3.698500 4.788587 3.139072 5.370552 1.092653 4.353833 2.993358 4.322338 3.044022 2.794339 4.303641 3.838341 5.849982 3.309814 6.308673 5.494363 5.519621 1.766411 0.000000 4.568474 3.351766 2.738421 3.419466 3.924074 2.818486 3.618835 4.187297 2.181392 2.703521 4.869635 3.341231 5.253328 1.092109 4.537425 3.438858 2.902972 3.958475 4.197181 4.295755 4.339709 5.938326 3.601186 6.133032 5.113597 5.692833 1.764243 1.753612 0.000000 5.973166 7.360789 5.298530 6.604657 6.304667 3.856524 6.131835 3.404118 3.405321 6.168561 2.147852 2.148547 4.666887 4.666084 1.084231 7.606354 5.887751 7.964836 7.180555 7.071743 5.783993 2.473262 2.472476 4.703042 5.468974 5.154486 4.674415 5.210368 5.449849 0.000000 5.897111 2.544051 3.313429 2.124432 3.262482 4.514276 2.804832 5.686855 4.814127 3.166949 6.870579 6.182689 5.980075 4.101072 7.083774 1.077876 4.484489 2.255346 3.280438 2.695246 3.788079 7.793670 6.691401 7.050606 5.531245 5.930930 4.988430 3.634283 3.567923 8.125933 0.000000 2.366641 3.208491 2.715801 4.752182 5.505021 2.616896 4.146044 3.461879 2.699338 2.197018 4.157022 3.552045 4.288042 2.959568 4.195352 5.070364 1.086526 5.989563 6.178783 4.578754 4.751010 5.037684 4.139849 4.897040 3.948953 5.112242 3.480178 3.869967 2.425502 5.093685 4.896213 0.000000 2.372697 2.482831 3.343665 5.162894 6.220211 3.915265 4.542805 4.746876 4.262233 2.124287 5.689262 5.292707 5.140612 4.186615 5.923393 5.153861 1.085688 6.249610 6.784184 4.571204 5.370320 6.488840 5.868149 5.776079 4.446017 5.900357 4.778257 4.896163 3.297190 6.851258 4.611247 1.793601 0.000000 8.212356 5.178526 5.259810 3.244299 3.309073 5.983292 4.627744 7.220307 5.739374 5.492690 8.105625 6.850172 7.835534 4.650284 7.950000 2.204912 6.631465 1.077716 2.245390 4.927335 5.268469 9.088113 7.012071 8.915642 7.683974 7.639957 5.156366 3.747369 4.535576 8.839928 2.765083 6.677018 6.805086 0.000000 8.512662 6.225076 5.221159 3.150405 2.086621 5.405911 4.460947 6.353029 5.062342 6.067224 6.925657 5.795879 7.091423 4.436257 6.685826 3.268959 7.189215 2.252435 1.079859 5.167478 4.542446 7.798412 5.931688 8.083612 7.324865 6.704869 4.890365 3.349372 4.936564 7.416476 4.324029 7.003758 7.736816 2.753750 0.000000 C14H16ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.013,-1.9522,-.3155;.4236,-2.7566,-.1607;-.0173,-.5895,.3788;2.363,-.2698,.7761;2.8501,.9893,.8812;-.6861,.6565,.0966;1.0724,-.5936,1.3529;-1.6648,1.1141,.9936;-.3212,1.391,-1.0459;-.2656,-1.757,-.2986;-2.3026,2.3247,.7107;-.9918,2.5909,-1.2946;-2.0094,.3485,2.2464;.7811,.9346,-1.97;-1.9745,3.0551,-.4256;3.1565,-1.0726,.0145;-1.4628,-1.7774,-1.2446;4.2241,-.2981,-.3888;3.9809,.9726,.1818;1.1241,-1.5832,1.8027;.8732,.1609,2.1091;-3.068,2.6896,1.3869;-.7312,3.1694,-2.1741;-3.0089,.6121,2.5962;-1.9786,-.7289,2.0848;-1.3079,.5863,3.0539;.7556,1.4979,-2.9042;1.7584,1.0927,-1.5076;.7179,-.127,-2.2182;-2.484,3.989,-.6349;2.8807,-2.0971,-.1758;-1.5587,-.873,-1.8392;-1.3694,-2.6563,-1.8752;5.0595,-.6055,-.9964;4.5824,1.8671,.1181; 0.4874367 0.3006625 0.2360570 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= 540 538 539 539 540 MxSgAt= 35 MxSgA2= 35. 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= 522 RedAO= T EigKep= 1.27D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.46D-07 NBFU= 520 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= 539 539 539 539 539 MxSgAt= 35 MxSgA2= 35. 1 -1.23499156e-01 6.72360462e-01 -3.54941646e-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 17 8 7 7 7 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 0.008288882 -0.000256981 -0.009065930 -0.009404023 -0.013838112 0.001164950 0.000326402 -0.001695000 0.000146632 0.005437619 -0.008599669 -0.005967660 0.001744878 0.017703695 -0.007619498 0.001450132 0.004578320 0.000144081 -0.003128512 -0.001244004 -0.011002160 -0.000177504 -0.000317945 -0.003104805 -0.000327407 -0.000882857 0.003043867 0.006314510 0.005292081 0.001310078 0.002021152 0.002677553 -0.003985785 0.000997126 0.002633584 0.004459431 0.000302782 -0.001796626 -0.003959482 -0.001552411 -0.001853397 0.003857259 0.002511189 0.004540833 0.000331844 0.000289257 -0.012403085 0.003722289 -0.000974093 -0.000999740 0.010558990 -0.004609644 -0.000805211 0.006293976 -0.008869945 0.006176434 0.010785765 0.000722026 -0.001737738 0.001070654 0.000268848 0.000802816 0.000448843 0.000473484 0.000434456 -0.001090819 0.000137289 0.000512008 0.001155027 0.001352818 0.000793097 -0.000955338 -0.000328092 -0.001595345 0.001048462 -0.002065593 0.000584536 -0.000457205 0.001006624 0.000915134 0.001294153 -0.002089445 0.000193444 -0.000607442 -0.000019725 -0.001571502 -0.001253380 0.000833245 0.001405618 0.000098598 0.001413173 -0.000283916 -0.000940611 -0.000567144 0.000951880 -0.000826570 -0.001066801 -0.000716226 -0.001068801 -0.000400799 -0.000410415 0.000726220 -0.000310299 0.000812281 0.000244369 0.017703695 0.004294641 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1243.07434346081 -1243.07434386457 -0.000000403762 -1243.07434386509 -0.000000000522 -1243.07434387044 -0.000000005350 -1243.07434387055 -0.000000000107 -1243.07434387059 -0.000000000044 -1243.07434387069 -0.000000000100 -1243.07434387061 0.000000000078 -1243.07434387 8 1.238649936777e+03 -6.143761255423e+03 2.047592168928e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414981901 LenY= 1414688679 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) PT95514.800S 2024-09-12T12:23:20.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl O N N N 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 0.027850 -0.306439 0.297711 0.207640 -0.168767 -0.601269 -0.034561 0.298760 0.027171 0.061055 -0.103413 0.066429 -0.593531 -0.535633 -0.234778 -0.152162 -0.543381 -0.126440 -0.204752 0.191657 0.184532 0.118401 0.118926 0.150615 0.170227 0.176309 0.149922 0.197432 0.147755 0.125579 0.163325 0.238354 0.233990 0.125087 0.126397 -0.00000 -101.55464 -19.11658 -14.39665 -14.36973 -14.33539 -10.30186 -10.26359 -10.24975 -10.22602 -10.21022 -10.20177 -10.20134 -10.19560 -10.18777 -10.18402 -10.18371 -10.17772 -10.17695 -10.17272 -9.46898 -7.23390 -7.22365 -7.22333 -1.07417 -1.05877 -0.97177 -0.87589 -0.87009 -0.84404 -0.80208 -0.79381 -0.77235 -0.73939 -0.71713 -0.69549 -0.69407 -0.63784 -0.61172 -0.60074 -0.59204 -0.56502 -0.54749 -0.53637 -0.51802 -0.50007 -0.48927 -0.47000 -0.46138 -0.46069 -0.44729 -0.44415 -0.43938 -0.43758 -0.42871 -0.42238 -0.41966 -0.41575 -0.41188 -0.40399 -0.39471 -0.38899 -0.36500 -0.36246 -0.36141 -0.32615 -0.31396 -0.30352 -0.29576 -0.27969 -0.27243 -0.25994 -0.25735 -0.25622 -0.04729 -0.03165 -0.02554 -0.00791 -0.00348 0.00412 0.00886 0.01395 0.02382 0.02544 0.02928 0.03380 0.04110 0.04397 0.04531 0.04778 0.05345 0.05404 0.06037 0.06795 0.07337 0.07596 0.07866 0.07921 0.08383 0.09047 0.09348 0.09434 0.10305 0.10570 0.10699 0.10858 0.11475 0.12058 0.12396 0.12657 0.13349 0.13373 0.13882 0.14103 0.14551 0.14635 0.15287 0.15617 0.15733 0.16246 0.16297 0.16721 0.16977 0.17430 0.18018 0.18226 0.18418 0.18640 0.19105 0.19174 0.19275 0.19611 0.19804 0.20149 0.20367 0.20518 0.21095 0.21336 0.21746 0.21963 0.22152 0.22644 0.22835 0.23150 0.23376 0.23912 0.24184 0.24757 0.24940 0.25390 0.25633 0.26005 0.26451 0.26559 0.27359 0.28176 0.28435 0.28891 0.29014 0.29306 0.29875 0.30158 0.31011 0.31442 0.31643 0.32198 0.32514 0.33132 0.33658 0.34027 0.34312 0.35407 0.35629 0.36053 0.36619 0.37450 0.38527 0.38882 0.39125 0.39578 0.40662 0.40987 0.42019 0.42133 0.43168 0.44221 0.44597 0.45274 0.47182 0.47870 0.48891 0.49266 0.49412 0.50176 0.50875 0.51990 0.52330 0.53513 0.54329 0.54553 0.55325 0.55556 0.56282 0.57183 0.57734 0.58452 0.58698 0.60162 0.61253 0.61416 0.61880 0.62592 0.63989 0.64371 0.64936 0.65555 0.65739 0.66356 0.66538 0.68032 0.68205 0.68357 0.69022 0.69963 0.70660 0.71115 0.71622 0.71792 0.72226 0.72477 0.72997 0.73720 0.74261 0.74933 0.75951 0.76282 0.77085 0.77456 0.77892 0.78766 0.79772 0.80819 0.82090 0.82833 0.83232 0.83301 0.84187 0.85603 0.86572 0.87131 0.87727 0.88466 0.89280 0.90927 0.91863 0.92670 0.93505 0.94230 0.94999 0.96383 0.96725 0.98018 0.99416 0.99687 1.00960 1.01110 1.01817 1.02840 1.03205 1.04449 1.04844 1.05968 1.07108 1.07495 1.08071 1.10717 1.11152 1.12344 1.12883 1.13409 1.14495 1.16791 1.19226 1.21419 1.22162 1.23198 1.24929 1.26708 1.27213 1.27338 1.29698 1.30557 1.32706 1.33609 1.34406 1.34925 1.36457 1.39047 1.39930 1.40413 1.43671 1.44976 1.46807 1.47320 1.47949 1.49984 1.51078 1.51384 1.52880 1.53721 1.53960 1.54675 1.55642 1.56597 1.56848 1.57715 1.58626 1.59075 1.59339 1.60912 1.61817 1.62710 1.63625 1.64331 1.65960 1.67127 1.67846 1.67944 1.69351 1.70578 1.70974 1.72185 1.72790 1.74257 1.74911 1.76041 1.76589 1.77039 1.78950 1.79117 1.79568 1.81526 1.81659 1.81859 1.83560 1.84684 1.85912 1.86809 1.88292 1.89973 1.90225 1.91817 1.91911 1.93184 1.93720 1.94461 1.95424 1.95977 1.97874 1.99119 1.99796 2.01524 2.03391 2.05176 2.05519 2.06674 2.08266 2.09306 2.11739 2.12857 2.14432 2.16290 2.18414 2.18631 2.20837 2.22046 2.23228 2.24711 2.25951 2.27980 2.28359 2.30561 2.31477 2.33735 2.35515 2.38405 2.39287 2.40546 2.41314 2.43919 2.45290 2.46387 2.46460 2.47457 2.48677 2.48988 2.49535 2.50807 2.52467 2.54485 2.56538 2.56979 2.58121 2.58471 2.59524 2.60897 2.61885 2.63119 2.64602 2.65428 2.68028 2.68866 2.69669 2.69985 2.70326 2.70425 2.72526 2.73435 2.75206 2.75751 2.76617 2.76860 2.77698 2.78027 2.79973 2.80871 2.81764 2.82638 2.83354 2.83978 2.85177 2.85725 2.87178 2.89011 2.90917 2.92194 2.93290 2.94022 2.97216 2.99924 3.00835 3.02170 3.03398 3.04834 3.06270 3.08246 3.11438 3.14246 3.16423 3.19392 3.21539 3.22319 3.24540 3.27858 3.30941 3.33299 3.36467 3.41015 3.42425 3.43372 3.46973 3.49385 3.56095 3.57555 3.60810 3.66319 3.68422 3.70383 3.71767 3.78369 3.78678 3.81179 3.82854 3.83150 3.84929 3.87628 3.90917 3.92719 4.01401 4.02707 4.08030 4.08700 4.10884 4.11639 4.15119 4.16921 4.24603 4.33077 4.35099 4.63041 4.83726 4.85013 5.00901 5.05495 5.12258 5.24785 5.43080 5.79738 9.82480 23.61004 23.80981 23.82208 23.86629 23.91405 23.92138 23.94316 23.98093 24.00053 24.01088 24.07718 24.09640 24.17898 24.17941 25.96698 26.12203 26.56120 35.52937 35.57255 35.59847 50.02654 215.82931 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 Cl O N N N 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 0.038957 -0.302708 0.310262 0.203414 -0.173561 -0.692009 -0.039350 0.321807 0.006245 0.056005 -0.083399 0.091544 -0.581772 -0.516088 -0.240991 -0.153638 -0.548487 -0.129548 -0.210557 0.192501 0.188995 0.120644 0.119467 0.150966 0.170981 0.175939 0.147115 0.198916 0.148964 0.127620 0.170406 0.238969 0.235699 0.126665 0.130025 -0.00000 -1.61638493e-01 7.14104408e-01 -3.89424675e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4108 1.8151 -0.9898 2.1078 -120.6304 -126.5276 -112.6789 -5.9019 -6.1273 -2.1536 -0.6848 -6.5820 7.2667 -5.9019 -6.1273 -2.1536 24.8655 23.9057 0.3068 -11.8776 10.3514 -6.8730 -14.1185 -11.3024 -14.0547 -8.4775 -3644.1541 -2122.8271 -953.5910 3.1753 -143.7145 -27.3366 -26.9938 0.6418 -2.1234 -923.0047 -801.7998 -479.5751 10.7869 0.4833 -0.7155 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1243.0743439 4.16E-9 5.126E-6 -2.9021599,-4.6920649,7.5942248,4.7037757,-0.2344329,-1.7413108 C01 [X(C14H16Cl1N3O1)] 0.3112063 0.6774809 0.3631721 -0.000002622 -0.000001437 0.000008611 0.000003118 0.000006894 -0.000001286 -0.000007181 0.000003689 -0.000003937 0.000007546 -0.000003888 0.000017073 -0.000009406 0.000014397 -0.000009950 0.000006805 0.000003118 -0.000000591 0.000008750 -0.000001177 -0.000009591 -0.000000843 -0.000000715 0.000002268 -0.000001245 0.000003113 -0.000001347 0.000001407 -0.000013330 0.000004958 -0.000000955 -0.000000069 0.000003386 -0.000000006 -0.000000468 -0.000002314 -0.000001545 -0.000001407 -0.000005221 -0.000003697 -0.000001347 0.000008036 -0.000001360 -0.000002671 0.000000463 -0.000018536 -0.000002694 -0.000003245 0.000011614 0.000000801 -0.000011483 0.000009418 0.000006490 -0.000003202 0.000000638 -0.000016279 0.000002755 -0.000000914 0.000000619 0.000005824 0.000000375 0.000002450 0.000002516 -0.000000013 0.000000559 0.000000829 -0.000000201 0.000000053 0.000000298 -0.000000316 0.000001048 0.000002586 -0.000000438 0.000002093 0.000001020 0.000000256 0.000000456 0.000001799 -0.000000153 0.000000076 -0.000002538 0.000001350 -0.000000277 -0.000000298 -0.000000820 0.000002569 -0.000001028 -0.000000976 0.000000136 0.000000613 0.000001482 -0.000001573 -0.000004619 -0.000003438 -0.000000893 -0.000000581 -0.000002031 0.000000093 -0.000001691 0.000002965 -0.000000414 0.000001694 0.000000973 -0.000000016 -0.000001810 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8127,-1.865,-1.1447;-.3798,-2.7951,.0487;-.196,-.5679,-.3845;-2.5251,-.3113,.2757;-3.0076,.9301,.5197;.5336,.6706,-.2699;-1.5921,-.5203,-.8148;1.0522,1.2574,-1.4354;.679,1.2701,.994;.3076,-1.7862,-.0024;1.7539,2.4593,-1.3113;1.3962,2.4663,1.0725;.8424,.6372,-2.794;.0592,.6766,2.2352;1.9302,3.057,-.0686;-2.9327,-1.2197,1.2045;1.7897,-1.8508,.3553;-3.7335,-.5358,2.0952;-3.7454,.795,1.6176;-1.8293,-1.4608,-1.3082;-1.7229,.3144,-1.4983;2.17,2.9227,-2.1991;1.5266,2.9417,2.0385;1.6069,.9769,-3.4947;.8781,-.4513,-2.7529;-.1306,.925,-3.2078;.4726,1.1435,3.1307;-1.0213,.8387,2.2387;.2164,-.401,2.3175;2.4836,3.9858,.0118;-2.606,-2.2455,1.1506;2.1269,-1.0076,.9519;1.964,-2.7918,.8679;-4.2417,-.938,2.9563;-4.2632,1.6522,2.0217; Gaussian 16 GINC-BELVIS15 ALCAMI Optimization metazachlor CONF6 gas EM64L-G16RevC.01 99 C1[X(C14H16ClN3O)] 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8127,-1.865,-1.1447;-.3798,-2.7951,.0487;-.196,-.5679,-.3845;-2.5251,-.3113,.2757;-3.0076,.9301,.5197;.5336,.6706,-.2699;-1.5921,-.5203,-.8148;1.0522,1.2574,-1.4354;.679,1.2701,.994;.3076,-1.7862,-.0024;1.7539,2.4593,-1.3113;1.3962,2.4663,1.0725;.8424,.6372,-2.794;.0592,.6766,2.2352;1.9302,3.057,-.0686;-2.9327,-1.2197,1.2045;1.7897,-1.8508,.3553;-3.7335,-.5358,2.0952;-3.7454,.795,1.6176;-1.8293,-1.4608,-1.3082;-1.7229,.3144,-1.4983;2.17,2.9227,-2.1991;1.5266,2.9417,2.0385;1.6069,.9768,-3.4947;.8781,-.4513,-2.7529;-.1306,.925,-3.2078;.4726,1.1435,3.1307;-1.0213,.8387,2.2387;.2164,-.401,2.3175;2.4836,3.9858,.0118;-2.606,-2.2455,1.1506;2.1269,-1.0076,.9519;1.964,-2.7918,.8679;-4.2417,-.938,2.9563;-4.2632,1.6522,2.0217; Optimization metazachlor CONF6 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 17 10 6 7 10 5 7 16 19 8 9 20 21 11 13 12 14 17 15 22 15 23 24 25 26 27 28 29 30 18 31 32 33 19 34 35 1.8157 1.2219 1.442 1.4616 1.3725 1.354 1.4502 1.3617 1.3297 1.4042 1.4064 1.0883 1.0867 1.3973 1.5081 1.3969 1.509 1.526 1.3901 1.0845 1.3914 1.0845 1.0912 1.0899 1.0958 1.0912 1.0927 1.0921 1.0842 1.3793 1.0779 1.0865 1.0857 1.414 1.0777 1.0799 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 5 5 7 4 3 3 8 3 3 3 4 4 20 6 6 11 6 6 12 2 2 3 8 8 15 9 9 15 8 8 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D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 10 10 6 6 6 10 10 10 6 6 7 7 7 16 5 5 5 16 16 16 5 5 7 7 4 4 3 3 9 9 3 3 8 8 6 6 13 13 6 6 6 11 11 11 6 6 14 14 6 6 6 12 12 12 2 2 2 3 3 3 8 8 22 22 9 9 23 23 4 4 31 31 16 16 34 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 6 6 6 6 7 7 7 7 7 7 10 10 10 10 5 5 7 7 7 7 7 7 16 16 16 16 19 19 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 8 9 8 9 4 20 21 4 20 21 2 17 2 17 19 19 3 20 21 3 20 21 18 31 18 31 18 35 11 13 11 13 12 14 12 14 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 32 33 1 32 33 12 30 12 30 11 30 11 30 19 34 19 34 5 35 5 35 -79.9185 98.6364 105.9279 -75.5173 -86.5529 152.355 31.9648 87.9648 -33.1273 -153.5175 170.6497 -9.8374 -3.5648 175.9481 -175.8272 -0.6397 98.6372 -140.6704 -21.269 -75.7514 44.941 164.3424 0.5409 -178.5371 175.2725 -3.8055 0.4902 -179.0726 179.8193 1.1002 1.3046 -177.4145 179.726 -1.7931 -1.7687 176.7122 -0.1201 179.4209 178.6176 -1.8415 -157.6324 -36.9185 83.4118 23.6754 144.3893 -95.2804 1.0657 -179.5512 -177.4444 1.9387 166.7097 -73.8147 45.7637 -14.8414 104.6342 -135.7874 101.9516 -138.3365 -14.7238 -77.5738 42.138 165.7507 -0.5497 179.5381 179.9129 0.0008 0.0606 179.9728 -179.3181 0.5942 -0.2108 179.2319 178.7074 -1.8499 -0.1799 179.3333 -179.6159 -0.1026 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00086 0.00262 0.00485 0.00820 0.00911 0.01086 0.01211 0.01446 0.01638 0.01691 0.01870 0.01909 0.02141 0.02340 0.02410 0.02452 0.02675 0.02753 0.03169 0.04331 0.05107 0.05235 0.05357 0.05562 0.05662 0.05874 0.05948 0.06049 0.07113 0.07808 0.08950 0.09335 0.09492 0.10428 0.11128 0.11334 0.12077 0.12113 0.12392 0.12437 0.12589 0.13813 0.14193 0.14620 0.14788 0.15339 0.15633 0.18399 0.18864 0.19246 0.19337 0.19409 0.19541 0.20720 0.21451 0.22061 0.22466 0.23571 0.24295 0.25131 0.25364 0.26100 0.30264 0.30427 0.30728 0.31024 0.32773 0.33351 0.33416 0.33804 0.34320 0.34383 0.34446 0.34826 0.35095 0.35238 0.35350 0.35460 0.35508 0.35663 0.36154 0.36337 0.37100 0.37298 0.37733 0.39189 0.40755 0.42068 0.43730 0.45406 0.46005 0.47150 0.47903 0.50292 0.52269 0.55441 0.56703 0.79843 Angle between quadratic step and forces= 77.64 degrees. 1 2 0.00021668 0.00000004 0.00000004 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 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 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 3.43117 2.30905 2.72504 2.76204 2.59360 2.55878 2.74054 2.57324 2.51278 2.65348 2.65779 2.05655 2.05360 2.64053 2.84991 2.63985 2.85166 2.88380 2.62692 2.04947 2.62940 2.04938 2.06216 2.05958 2.07078 2.06208 2.06481 2.06379 2.04890 2.60645 2.03689 2.05324 2.05165 2.67210 2.03659 2.04064 2.06991 2.15864 2.05035 2.09080 1.96279 2.22603 1.82701 2.07126 2.08271 2.12892 1.97995 1.88964 1.90196 1.90202 1.85966 1.93089 2.06140 2.12293 2.09864 2.05851 2.12829 2.09607 2.13901 2.09621 2.04793 2.10941 2.07993 2.09381 2.11112 2.07963 2.09238 1.93155 1.95210 1.93446 1.88830 1.87317 1.88146 1.92953 1.92884 1.97246 1.88438 1.88170 1.86347 2.09663 2.09368 2.09288 1.85825 2.10601 2.31878 1.93253 1.85959 1.86791 1.97938 1.87897 1.94289 1.82706 2.22020 2.23587 1.94961 2.08793 2.24562 -1.39484 1.72153 1.84879 -1.31803 -1.51063 2.65910 0.55789 1.53527 -0.57818 -2.67939 2.97840 -0.17169 -0.06222 3.07087 -3.06876 -0.01116 1.72154 -2.45516 -0.37121 -1.32211 0.78437 2.86832 0.00944 -3.11606 3.05908 -0.06642 0.00855 -3.12541 3.13844 0.01920 0.02277 -3.09647 3.13681 -0.03129 -0.03087 3.08421 -0.00210 3.13149 3.11746 -0.03214 -2.75120 -0.64435 1.45581 0.41321 2.52007 -1.66296 0.01860 -3.13376 -3.09699 0.03384 2.90963 -1.28831 0.79873 -0.25903 1.82621 -2.36994 1.77939 -2.41443 -0.25698 -1.35392 0.73545 2.89290 -0.00959 3.13353 3.14007 0.00001 0.00106 3.14112 -3.12969 0.01037 -0.00368 3.12819 3.11903 -0.03229 -0.00314 3.12996 -3.13489 -0.00179 -0.00001 -0.00001 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 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -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 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0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00001 0.00005 -0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00003 -0.00000 0.00001 0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 0.00004 0.00007 0.00004 0.00000 -0.00006 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00003 0.00001 -0.00007 -0.00015 -0.00013 -0.00020 -0.00007 -0.00002 -0.00009 -0.00002 0.00003 -0.00004 0.00011 0.00017 0.00006 0.00011 0.00001 0.00012 0.00014 0.00012 0.00015 0.00001 -0.00001 0.00002 -0.00016 -0.00008 -0.00004 0.00004 -0.00003 -0.00004 -0.00002 0.00001 0.00006 0.00009 0.00003 0.00000 -0.00005 -0.00008 -0.00002 -0.00001 -0.00006 -0.00005 -0.00018 -0.00016 -0.00018 -0.00014 -0.00013 -0.00014 0.00002 0.00001 0.00004 0.00004 -0.00053 -0.00054 -0.00057 -0.00056 -0.00057 -0.00059 0.00001 0.00007 -0.00001 -0.00005 0.00001 -0.00007 -0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00012 0.00013 0.00003 0.00003 -0.00006 -0.00006 -0.00006 -0.00006 3.43110 2.30904 2.72505 2.76202 2.59363 2.55880 2.74057 2.57323 2.51279 2.65348 2.65779 2.05654 2.05360 2.64052 2.84992 2.63985 2.85167 2.88381 2.62692 2.04947 2.62939 2.04938 2.06215 2.05957 2.07078 2.06207 2.06481 2.06377 2.04890 2.60644 2.03690 2.05324 2.05165 2.67207 2.03659 2.04064 2.06989 2.15866 2.05036 2.09082 1.96280 2.22601 1.82698 2.07123 2.08274 2.12893 1.97994 1.88965 1.90197 1.90199 1.85965 1.93095 2.06140 2.12292 2.09865 2.05850 2.12833 2.09605 2.13899 2.09622 2.04794 2.10941 2.07994 2.09381 2.11113 2.07963 2.09238 1.93154 1.95210 1.93445 1.88831 1.87319 1.88146 1.92952 1.92881 1.97246 1.88440 1.88173 1.86347 2.09664 2.09367 2.09287 1.85824 2.10598 2.31882 1.93260 1.85963 1.86791 1.97932 1.87892 1.94289 1.82706 2.22020 2.23587 1.94963 2.08790 2.24563 -1.39491 1.72138 1.84866 -1.31823 -1.51070 2.65908 0.55780 1.53526 -0.57815 -2.67942 2.97851 -0.17153 -0.06216 3.07099 -3.06875 -0.01104 1.72168 -2.45505 -0.37106 -1.32210 0.78435 2.86834 0.00928 -3.11614 3.05905 -0.06637 0.00852 -3.12544 3.13842 0.01922 0.02282 -3.09638 3.13684 -0.03129 -0.03092 3.08413 -0.00212 3.13148 3.11741 -0.03219 -2.75138 -0.64451 1.45563 0.41308 2.51994 -1.66310 0.01862 -3.13375 -3.09695 0.03387 2.90910 -1.28885 0.79816 -0.25959 1.82564 -2.37053 1.77940 -2.41436 -0.25699 -1.35397 0.73546 2.89283 -0.00961 3.13354 3.14005 0.00001 0.00107 3.14111 -3.12967 0.01037 -0.00355 3.12831 3.11906 -0.03225 -0.00320 3.12990 -3.13495 -0.00185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001433 0.000217 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.862681e-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 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 17 10 6 7 10 5 7 16 19 8 9 20 21 11 13 12 14 17 15 22 15 23 24 25 26 27 28 29 30 18 31 32 33 19 34 35 1.8157 1.2219 1.442 1.4616 1.3725 1.354 1.4502 1.3617 1.3297 1.4042 1.4064 1.0883 1.0867 1.3973 1.5081 1.3969 1.509 1.526 1.3901 1.0845 1.3914 1.0845 1.0912 1.0899 1.0958 1.0912 1.0927 1.0921 1.0842 1.3793 1.0779 1.0865 1.0857 1.414 1.0777 1.0799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 5 5 7 4 3 3 8 3 3 3 4 4 20 6 6 11 6 6 12 2 2 3 8 8 15 9 9 15 8 8 8 24 24 25 9 9 9 27 27 28 11 11 12 4 4 18 1 1 1 10 10 32 16 16 19 5 5 18 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 7 10 10 7 16 16 19 8 9 9 4 20 21 20 21 21 11 13 13 12 14 14 3 17 17 15 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 18 31 31 10 32 33 32 33 33 19 34 34 18 35 35 118.597 123.6811 117.4762 119.794 112.4594 127.542 104.6799 118.6746 119.3307 121.9783 113.4429 108.2682 108.9743 108.9778 106.5509 110.6321 118.1096 121.6349 120.2431 117.9441 121.9423 120.0961 122.5562 120.1043 117.3377 120.8605 119.1714 119.9665 120.9584 119.1542 119.8846 110.6699 111.8474 110.8365 108.1915 107.3249 107.7998 110.5541 110.5143 113.0135 107.9673 107.8132 106.769 120.1282 119.9588 119.9129 106.4696 120.6656 132.8564 110.7258 106.5467 107.0232 113.4101 107.6569 111.3194 104.6829 127.2082 128.1062 111.7043 119.6295 128.6644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 10 10 6 6 6 10 10 10 6 6 7 7 7 16 5 5 5 16 16 16 5 5 7 7 4 4 3 3 9 9 3 3 8 8 6 6 13 13 6 6 6 11 11 11 6 6 14 14 6 6 6 12 12 12 2 2 2 3 3 3 8 8 22 22 9 9 23 23 4 4 31 31 16 16 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 6 6 6 6 7 7 7 7 7 7 10 10 10 10 5 5 7 7 7 7 7 7 16 16 16 16 19 19 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 8 9 8 9 4 20 21 4 20 21 2 17 2 17 19 19 3 20 21 3 20 21 18 31 18 31 18 35 11 13 11 13 12 14 12 14 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 32 33 1 32 33 12 30 12 30 11 30 11 30 19 34 19 34 5 35 5 -79.9185 98.6364 105.9279 -75.5173 -86.5529 152.355 31.9648 87.9648 -33.1273 -153.5175 170.6497 -9.8374 -3.5648 175.9481 -175.8272 -0.6397 98.6372 -140.6704 -21.269 -75.7514 44.941 164.3424 0.5409 -178.5371 175.2725 -3.8055 0.4902 -179.0726 179.8193 1.1002 1.3046 -177.4145 179.726 -1.7931 -1.7687 176.7122 -0.1201 179.4209 178.6176 -1.8415 -157.6324 -36.9185 83.4118 23.6754 144.3893 -95.2804 1.0657 -179.5512 -177.4444 1.9387 166.7097 -73.8147 45.7637 -14.8414 104.6342 -135.7874 101.9516 -138.3365 -14.7238 -77.5738 42.138 165.7507 -0.5497 179.5381 179.9129 0.0008 0.0606 179.9728 -179.3181 0.5942 -0.2108 179.2319 178.7074 -1.8499 -0.1799 179.3333 -179.6159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 541 A 522 A 522 829 541 73 73 1614.4890324741 35 35 35 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 -0.0442266258 0.000000 3.532905 0.000000 3.363493 2.276320 0.000000 5.737905 3.289807 2.434342 0.000000 6.667788 4.583029 3.311589 1.354049 0.000000 3.519840 3.598157 1.442028 3.258374 3.637421 0.000000 4.617324 2.718453 1.461607 1.450231 2.426532 2.496678 0.000000 3.596324 4.547056 2.448324 4.264432 4.517935 1.404162 3.246148 0.000000 4.353836 4.305867 2.458553 3.644576 3.732538 1.406443 3.411008 2.457952 0.000000 2.754401 1.221898 1.372476 3.205683 4.317541 2.481590 2.423027 3.445436 3.235994 0.000000 4.455255 5.831888 3.718244 5.338898 5.325650 2.402710 4.507758 1.397308 2.807779 4.672146 0.000000 5.067867 5.646666 3.723571 4.870980 4.696730 2.402274 4.627247 2.805286 1.396947 4.519325 2.410426 0.000000 3.586624 4.621188 2.887270 4.654274 5.088114 2.543121 3.344215 1.508107 3.843990 3.735181 2.519845 4.313046 0.000000 5.046337 4.126262 2.911561 3.390330 3.523201 2.549707 3.669038 3.846724 1.509033 3.336759 4.315980 2.518492 5.090033 0.000000 5.114970 6.292542 4.214319 5.595781 5.408463 2.772317 5.075395 2.424372 2.426372 5.108125 1.390106 1.391419 3.803476 3.804529 0.000000 6.240589 3.214774 3.230962 1.361699 2.257531 4.214541 2.522702 5.383756 4.391826 3.503837 6.467492 5.687171 5.804111 3.689161 6.599885 0.000000 1.815696 2.385870 2.477133 4.581856 5.547471 2.885506 3.817814 3.662142 3.373655 1.526042 4.621237 4.393943 4.123793 3.593916 4.928014 4.839438 0.000000 7.424093 4.532081 4.320174 2.195805 2.271172 5.025690 3.613034 6.211628 4.893338 4.721647 7.119446 6.031022 6.798496 3.984284 7.047547 1.379273 5.938202 0.000000 7.597086 5.165052 4.297019 2.124645 1.329704 4.678477 3.504781 5.705453 4.493355 5.070891 6.449058 5.433847 6.366755 3.856256 6.338149 2.211452 6.263479 1.414014 0.000000 4.662469 2.392153 2.077947 2.077022 3.232018 3.347241 1.088278 3.963311 4.364583 2.525274 5.310999 5.611948 3.707740 4.548707 6.006706 2.754845 4.002032 4.008068 4.161816 0.000000 5.044450 3.723672 2.085699 2.045000 2.470244 2.593704 1.086718 2.931583 3.590834 3.282150 4.089437 4.579153 2.891970 4.152901 4.786505 3.335051 4.523466 4.204659 3.745807 1.788507 0.000000 4.944446 6.651860 4.590800 6.215045 6.178188 3.386975 5.284284 2.146156 3.892302 5.519724 1.084531 3.392714 2.709234 5.400385 2.148183 7.401485 5.427331 8.078020 7.354369 6.000282 4.738016 0.000000 5.906886 6.364309 4.599586 5.486876 5.187761 3.387164 5.463766 3.889743 2.145608 5.291895 3.391884 1.084485 5.397400 2.706089 2.148455 6.156202 5.086278 6.306035 5.707887 6.468741 5.474593 4.286198 0.000000 3.879861 5.543503 3.912837 5.740046 6.116473 3.412485 4.433613 2.151053 4.592981 4.638808 2.643282 4.808575 1.091247 5.942899 4.021149 6.893162 4.780350 7.877540 7.403814 4.746651 3.938484 2.404567 5.872249 0.000000 2.885801 3.863185 2.603128 4.557715 5.264627 2.746317 3.140466 2.164614 4.128171 3.109987 3.364107 4.838850 1.089881 5.179172 4.540944 5.547349 3.528485 6.691608 6.483145 3.230483 2.987452 3.655094 5.906784 1.766710 0.000000 4.550226 4.950419 3.194432 4.404182 4.708681 3.022767 3.154629 2.156584 4.293003 4.221050 3.082576 4.798737 1.095810 5.452062 4.318172 5.649851 4.908031 6.575536 6.030681 3.490956 2.414678 3.209480 5.859785 1.761764 1.766018 0.000000 5.727703 5.073238 3.966475 4.387877 4.355993 3.433901 4.753703 4.604182 2.150388 4.292641 4.806650 2.615175 5.957797 1.091204 4.002665 4.570662 4.289924 4.645839 4.494685 5.637791 5.189920 5.869729 2.353191 6.723885 6.109344 6.370914 0.000000 5.784284 4.290958 3.088910 2.727166 2.628479 2.956264 3.390665 4.239632 2.150981 3.698500 4.788587 3.139072 5.370552 1.092653 4.353833 2.993358 4.322338 3.044022 2.794339 4.303641 3.838341 5.849982 3.309814 6.308673 5.494363 5.519621 1.766411 0.000000 4.568474 3.351766 2.738421 3.419466 3.924074 2.818486 3.618835 4.187297 2.181392 2.703521 4.869635 3.341231 5.253328 1.092109 4.537425 3.438858 2.902972 3.958475 4.197181 4.295755 4.339709 5.938326 3.601186 6.133032 5.113597 5.692833 1.764243 1.753612 0.000000 5.973166 7.360789 5.298530 6.604657 6.304667 3.856524 6.131835 3.404118 3.405321 6.168561 2.147852 2.148547 4.666887 4.666084 1.084231 7.606354 5.887751 7.964836 7.180555 7.071743 5.783993 2.473262 2.472476 4.703042 5.468974 5.154486 4.674415 5.210368 5.449849 0.000000 5.897111 2.544051 3.313429 2.124432 3.262482 4.514276 2.804832 5.686855 4.814127 3.166949 6.870579 6.182689 5.980075 4.101072 7.083774 1.077876 4.484489 2.255346 3.280438 2.695246 3.788079 7.793670 6.691401 7.050606 5.531245 5.930930 4.988430 3.634283 3.567923 8.125933 0.000000 2.366641 3.208491 2.715801 4.752182 5.505021 2.616896 4.146044 3.461879 2.699338 2.197018 4.157022 3.552045 4.288042 2.959568 4.195352 5.070364 1.086526 5.989563 6.178783 4.578754 4.751010 5.037684 4.139849 4.897040 3.948953 5.112242 3.480178 3.869967 2.425502 5.093685 4.896213 0.000000 2.372697 2.482831 3.343665 5.162894 6.220211 3.915265 4.542805 4.746876 4.262233 2.124287 5.689262 5.292707 5.140612 4.186615 5.923393 5.153861 1.085688 6.249610 6.784184 4.571204 5.370320 6.488840 5.868149 5.776079 4.446017 5.900357 4.778257 4.896163 3.297190 6.851258 4.611247 1.793601 0.000000 8.212356 5.178526 5.259810 3.244299 3.309073 5.983292 4.627744 7.220307 5.739374 5.492690 8.105625 6.850172 7.835534 4.650284 7.950000 2.204912 6.631465 1.077716 2.245390 4.927335 5.268469 9.088113 7.012071 8.915642 7.683974 7.639957 5.156366 3.747369 4.535576 8.839928 2.765083 6.677018 6.805086 0.000000 8.512662 6.225076 5.221159 3.150405 2.086621 5.405911 4.460947 6.353029 5.062342 6.067224 6.925657 5.795879 7.091423 4.436257 6.685826 3.268959 7.189215 2.252435 1.079859 5.167478 4.542446 7.798412 5.931688 8.083612 7.324865 6.704869 4.890365 3.349372 4.936564 7.416476 4.324029 7.003758 7.736816 2.753750 0.000000 C14H16ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.013,-1.9522,-.3155;.4236,-2.7566,-.1607;-.0173,-.5895,.3788;2.363,-.2698,.7761;2.8501,.9893,.8812;-.6861,.6565,.0966;1.0724,-.5936,1.3529;-1.6648,1.1141,.9936;-.3212,1.391,-1.0459;-.2656,-1.757,-.2986;-2.3026,2.3247,.7107;-.9918,2.5909,-1.2946;-2.0094,.3485,2.2464;.7811,.9346,-1.97;-1.9745,3.0551,-.4256;3.1565,-1.0726,.0145;-1.4628,-1.7774,-1.2446;4.2241,-.2981,-.3888;3.9809,.9726,.1818;1.1241,-1.5832,1.8027;.8732,.1609,2.1091;-3.068,2.6896,1.3869;-.7312,3.1694,-2.1741;-3.0089,.6121,2.5962;-1.9786,-.7289,2.0848;-1.3079,.5863,3.0539;.7556,1.4979,-2.9042;1.7584,1.0927,-1.5076;.7179,-.127,-2.2182;-2.484,3.989,-.6349;2.8807,-2.0971,-.1758;-1.5587,-.873,-1.8392;-1.3694,-2.6563,-1.8752;5.0595,-.6055,-.9964;4.5824,1.8671,.1181; 0.4874367 0.3006625 0.2360570 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= 522 RedAO= T EigKep= 1.27D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.46D-07 NBFU= 520 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= 539 538 538 539 539 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1243.07434387062 -1243.07434387 1 1.238649936896e+03 -6.143761257328e+03 2.047592170713e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414981901 LenY= 1414688679 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10809 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= 870000000 NMat= 105 IRICut= 262 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 85.27% of shell-pairs survive, threshold= 0.20 IRatSp=85. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 2.07D+02 4.67D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 5.46D+01 1.42D+00. 105 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 4.75D-01 6.15D-02. 105 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 2.39D-03 5.00D-03. 105 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 6.37D-06 2.41D-04. 102 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 9.03D-09 6.25D-06. 36 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 1.16D-11 3.82D-07. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 1.36D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 666 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.146 -11.601 200.138 -22.109 -4.512 168.070 300.899 -23.825 321.810 -48.417 -6.828 275.029 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT53367.500S 2024-09-12T14:15:00.000 -101.55464 -19.11658 -14.39665 -14.36973 -14.33539 -10.30186 -10.26359 -10.24975 -10.22602 -10.21022 -10.20177 -10.20134 -10.19560 -10.18777 -10.18402 -10.18371 -10.17772 -10.17695 -10.17272 -9.46898 -7.23390 -7.22365 -7.22333 -1.07417 -1.05877 -0.97177 -0.87589 -0.87009 -0.84404 -0.80208 -0.79381 -0.77235 -0.73939 -0.71713 -0.69549 -0.69407 -0.63784 -0.61172 -0.60074 -0.59204 -0.56502 -0.54749 -0.53637 -0.51802 -0.50007 -0.48927 -0.47000 -0.46138 -0.46069 -0.44729 -0.44415 -0.43938 -0.43758 -0.42871 -0.42238 -0.41966 -0.41575 -0.41188 -0.40399 -0.39471 -0.38899 -0.36500 -0.36246 -0.36141 -0.32615 -0.31396 -0.30352 -0.29576 -0.27969 -0.27243 -0.25994 -0.25735 -0.25622 -0.04729 -0.03165 -0.02554 -0.00791 -0.00348 0.00412 0.00886 0.01395 0.02382 0.02544 0.02928 0.03380 0.04110 0.04397 0.04531 0.04778 0.05345 0.05404 0.06037 0.06795 0.07337 0.07596 0.07866 0.07921 0.08383 0.09047 0.09348 0.09434 0.10305 0.10570 0.10699 0.10858 0.11475 0.12058 0.12396 0.12657 0.13349 0.13373 0.13882 0.14103 0.14551 0.14635 0.15287 0.15617 0.15733 0.16246 0.16297 0.16721 0.16977 0.17430 0.18018 0.18226 0.18418 0.18640 0.19105 0.19174 0.19275 0.19611 0.19804 0.20149 0.20367 0.20518 0.21095 0.21336 0.21746 0.21963 0.22152 0.22644 0.22835 0.23150 0.23376 0.23912 0.24184 0.24757 0.24940 0.25390 0.25633 0.26005 0.26451 0.26559 0.27359 0.28176 0.28435 0.28891 0.29014 0.29306 0.29875 0.30158 0.31011 0.31442 0.31643 0.32198 0.32514 0.33132 0.33658 0.34027 0.34312 0.35407 0.35629 0.36053 0.36619 0.37450 0.38527 0.38882 0.39125 0.39578 0.40662 0.40987 0.42019 0.42133 0.43168 0.44221 0.44597 0.45274 0.47182 0.47870 0.48891 0.49266 0.49412 0.50176 0.50875 0.51990 0.52330 0.53513 0.54329 0.54553 0.55325 0.55556 0.56282 0.57183 0.57734 0.58452 0.58698 0.60162 0.61253 0.61416 0.61880 0.62592 0.63989 0.64371 0.64936 0.65555 0.65739 0.66356 0.66538 0.68032 0.68205 0.68357 0.69022 0.69963 0.70660 0.71115 0.71622 0.71792 0.72226 0.72477 0.72997 0.73720 0.74261 0.74933 0.75951 0.76282 0.77085 0.77456 0.77892 0.78766 0.79772 0.80819 0.82090 0.82833 0.83232 0.83301 0.84187 0.85603 0.86572 0.87131 0.87727 0.88466 0.89280 0.90927 0.91863 0.92670 0.93505 0.94230 0.94999 0.96383 0.96725 0.98018 0.99416 0.99687 1.00960 1.01110 1.01817 1.02840 1.03205 1.04449 1.04844 1.05968 1.07108 1.07495 1.08071 1.10717 1.11152 1.12344 1.12883 1.13409 1.14495 1.16791 1.19226 1.21419 1.22162 1.23198 1.24929 1.26708 1.27213 1.27338 1.29698 1.30557 1.32706 1.33609 1.34406 1.34925 1.36457 1.39047 1.39930 1.40413 1.43671 1.44976 1.46807 1.47320 1.47949 1.49984 1.51078 1.51384 1.52880 1.53721 1.53960 1.54675 1.55642 1.56597 1.56848 1.57715 1.58626 1.59075 1.59339 1.60912 1.61817 1.62710 1.63625 1.64331 1.65960 1.67127 1.67846 1.67944 1.69351 1.70578 1.70974 1.72185 1.72790 1.74257 1.74911 1.76041 1.76589 1.77039 1.78950 1.79117 1.79568 1.81526 1.81659 1.81859 1.83560 1.84684 1.85912 1.86809 1.88292 1.89973 1.90225 1.91817 1.91911 1.93184 1.93720 1.94461 1.95424 1.95977 1.97874 1.99119 1.99796 2.01524 2.03391 2.05176 2.05519 2.06674 2.08266 2.09306 2.11739 2.12857 2.14432 2.16290 2.18414 2.18631 2.20837 2.22046 2.23228 2.24711 2.25951 2.27980 2.28359 2.30561 2.31477 2.33735 2.35515 2.38405 2.39287 2.40546 2.41314 2.43919 2.45290 2.46387 2.46460 2.47457 2.48677 2.48988 2.49535 2.50807 2.52467 2.54485 2.56538 2.56979 2.58121 2.58471 2.59524 2.60897 2.61885 2.63119 2.64602 2.65428 2.68028 2.68866 2.69669 2.69985 2.70326 2.70425 2.72526 2.73435 2.75206 2.75751 2.76617 2.76860 2.77698 2.78027 2.79973 2.80871 2.81764 2.82638 2.83354 2.83978 2.85177 2.85725 2.87178 2.89011 2.90917 2.92194 2.93290 2.94022 2.97216 2.99924 3.00835 3.02170 3.03398 3.04834 3.06270 3.08246 3.11438 3.14246 3.16423 3.19392 3.21539 3.22319 3.24540 3.27858 3.30941 3.33299 3.36467 3.41015 3.42425 3.43372 3.46973 3.49385 3.56095 3.57555 3.60810 3.66319 3.68422 3.70383 3.71767 3.78369 3.78678 3.81179 3.82854 3.83150 3.84929 3.87628 3.90917 3.92719 4.01401 4.02707 4.08030 4.08700 4.10884 4.11639 4.15119 4.16921 4.24603 4.33077 4.35099 4.63041 4.83726 4.85013 5.00901 5.05495 5.12258 5.24785 5.43080 5.79738 9.82480 23.61004 23.80981 23.82208 23.86629 23.91405 23.92138 23.94316 23.98093 24.00053 24.01088 24.07718 24.09640 24.17898 24.17941 25.96698 26.12203 26.56120 35.52937 35.57255 35.59847 50.02654 215.82931 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 Cl O N N N 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 0.038957 -0.302708 0.310262 0.203415 -0.173561 -0.692009 -0.039350 0.321807 0.006246 0.056005 -0.083399 0.091545 -0.581772 -0.516088 -0.240991 -0.153638 -0.548487 -0.129548 -0.210557 0.192501 0.188995 0.120644 0.119467 0.150966 0.170981 0.175939 0.147115 0.198916 0.148964 0.127620 0.170406 0.238969 0.235699 0.126665 0.130025 -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 Cl O N N N C C C C C C C C C C C C C C 0.038957 -0.302708 0.310262 0.203415 -0.173561 -0.692009 0.342146 0.321807 0.006246 0.056005 0.037245 0.211012 -0.083886 -0.021093 -0.113371 0.016767 -0.073819 -0.002883 -0.080532 0.00000 -1.61638623e-01 7.14104923e-01 -3.89424744e-01 2.13145691e+02 -1.16007682e+01 2.00137756e+02 -2.21090530e+01 -4.51172400e+00 1.68069780e+02 -4.8740 -2.7671 0.0015 0.0021 0.0024 2.1264 36.0160 39.4082 51.5518 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.0043 39.3990 51.5505 69.1116 91.2015 92.4267 105.7887 115.6927 134.3119 149.0265 185.4924 198.9874 221.6180 233.8270 279.4022 309.9426 346.5504 395.5666 422.5749 428.2776 489.8682 508.7909 529.5844 561.1184 568.9469 587.3788 615.2961 634.9541 667.2000 711.6280 756.4084 764.7242 774.6169 784.5511 785.9320 807.9700 867.1176 904.2728 906.2060 906.7752 931.7173 934.6833 939.2418 981.4808 992.2977 1015.5600 1040.3742 1052.9811 1053.6320 1061.1707 1065.8919 1074.4127 1104.1615 1129.3386 1177.7679 1201.7570 1213.1822 1233.5448 1271.2571 1282.6056 1294.9881 1309.7655 1316.3283 1323.8663 1366.9006 1410.4476 1417.6223 1418.9061 1424.4330 1426.7620 1463.3710 1464.6562 1472.0476 1476.7501 1489.2268 1494.3039 1495.9776 1507.9548 1515.6175 1548.3526 1628.3810 1630.0537 1721.4216 3021.0615 3041.4559 3086.8682 3098.7811 3103.0638 3110.2526 3112.5969 3125.5791 3158.9088 3167.1546 3168.0210 3182.9816 3184.2786 3228.9599 3250.4363 3267.6538 5.2722 6.6501 4.5275 4.2840 2.7614 4.0654 2.0258 3.3668 1.6995 2.1596 2.6970 7.3788 4.2696 2.8508 5.2141 3.2589 3.0883 2.9907 3.6855 2.5748 3.4138 4.3094 3.1997 5.0313 5.3162 3.9169 5.3556 3.7034 5.8159 5.0258 4.4664 4.7128 1.2260 1.2424 5.0702 6.7188 1.2878 1.3789 2.0631 1.4294 2.2126 2.5601 5.3726 2.6129 1.3203 1.5296 2.2595 1.8523 1.6726 1.5684 2.2430 2.1753 1.7155 1.6857 1.2952 1.2261 1.9035 1.9025 3.7859 1.6447 1.6696 2.3258 6.0181 2.7617 2.8846 1.5634 2.0438 1.2922 1.4779 1.9574 1.5460 1.5535 1.2121 1.7978 1.2988 1.0750 1.1002 1.6529 1.4143 3.9128 6.7398 5.2965 10.1191 1.0477 1.0359 1.0879 1.0991 1.0593 1.1006 1.0577 1.1010 1.0863 1.1088 1.0911 1.1122 1.0968 1.0940 1.0947 1.1064 0.0040 0.0061 0.0071 0.0121 0.0135 0.0205 0.0134 0.0266 0.0181 0.0283 0.0547 0.1721 0.1236 0.0918 0.2398 0.1845 0.2185 0.2757 0.3878 0.2783 0.4827 0.6573 0.5287 0.9333 1.0139 0.7962 1.1946 0.8797 1.5254 1.4996 1.5056 1.6238 0.4334 0.4506 1.8452 2.5842 0.5705 0.6643 0.9982 0.6925 1.1317 1.3178 2.7925 1.4830 0.7659 0.9295 1.4409 1.2101 1.0940 1.0406 1.5014 1.4795 1.2322 1.2667 1.0585 1.0433 1.6506 1.7056 3.6049 1.5941 1.6497 2.3507 6.1438 2.8518 3.1754 1.8324 2.4199 1.5328 1.7668 2.3477 1.9506 1.9635 1.5476 2.3099 1.6971 1.4143 1.4507 2.2144 1.9141 5.5268 10.5296 8.2916 17.6672 5.6341 5.6457 6.1077 6.2182 6.0094 6.2731 6.0378 6.3370 6.3864 6.5530 6.4518 6.6389 6.5527 6.7205 6.8142 6.9606 0.4584 0.5357 0.9382 2.3159 0.3448 1.3394 3.0636 2.4330 1.0047 1.7124 1.4484 1.1996 0.9915 0.3536 0.7886 0.8051 16.9831 3.2201 3.7194 2.4714 11.3676 6.1347 0.6211 4.0785 6.5402 8.5696 14.0269 33.7859 2.2457 4.0499 34.5102 5.6954 73.8187 35.7599 3.6213 6.6224 1.3585 6.4187 3.2315 0.7515 3.0434 7.3067 6.8451 10.7393 0.0399 2.9761 7.2453 23.2024 2.3415 7.6523 11.4435 12.1613 50.8014 9.3753 66.6506 2.1578 12.6003 45.4468 1.9643 0.3135 52.8254 13.2337 2.3387 124.5477 60.8038 53.7489 7.7413 4.7773 2.5903 34.6573 5.2972 12.4337 28.0777 17.4181 2.8025 11.9567 8.6512 14.8348 35.1587 15.0502 4.8290 0.4912 358.3212 21.7245 15.8648 15.4875 14.1376 9.7214 12.1776 2.7522 8.6043 0.0217 0.4833 16.2850 0.8227 19.3740 3.9026 1.4876 4.6797 -0.04 0.08 0.03 -0.01 -0.08 -0.09 -0.02 -0.10 0.01 -0.04 0.01 0.01 -0.14 0.04 0.09 0.03 -0.07 -0.00 -0.02 -0.12 -0.00 0.07 -0.01 0.01 0.06 -0.10 -0.01 -0.02 -0.08 -0.03 0.14 0.03 0.01 0.12 -0.07 -0.01 0.04 0.02 0.02 0.03 -0.15 -0.02 0.17 -0.00 0.00 -0.00 0.13 -0.07 -0.05 -0.06 -0.00 -0.07 0.24 -0.03 -0.15 0.18 0.06 0.05 -0.16 -0.09 -0.05 -0.20 0.07 0.17 0.08 0.02 0.14 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3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H16ClN3O)] 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 0 261.6222999999998 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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 metazachlor CONF6 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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4.696730 2.402274 4.627247 2.805286 1.396947 4.519325 2.410426 0.000000 3.586624 4.621188 2.887270 4.654274 5.088114 2.543121 3.344215 1.508107 3.843990 3.735181 2.519845 4.313046 0.000000 5.046337 4.126262 2.911561 3.390330 3.523201 2.549707 3.669038 3.846724 1.509033 3.336759 4.315980 2.518492 5.090033 0.000000 5.114970 6.292542 4.214319 5.595781 5.408463 2.772317 5.075395 2.424372 2.426372 5.108125 1.390106 1.391419 3.803476 3.804529 0.000000 6.240589 3.214774 3.230962 1.361699 2.257531 4.214541 2.522702 5.383756 4.391826 3.503837 6.467492 5.687171 5.804111 3.689161 6.599885 0.000000 1.815696 2.385870 2.477133 4.581856 5.547471 2.885506 3.817814 3.662142 3.373655 1.526042 4.621237 4.393943 4.123793 3.593916 4.928014 4.839438 0.000000 7.424093 4.532081 4.320174 2.195805 2.271172 5.025690 3.613034 6.211628 4.893338 4.721647 7.119446 6.031022 6.798496 3.984284 7.047547 1.379273 5.938202 0.000000 7.597086 5.165052 4.297019 2.124645 1.329704 4.678477 3.504781 5.705453 4.493355 5.070891 6.449058 5.433847 6.366755 3.856256 6.338149 2.211452 6.263479 1.414014 0.000000 4.662469 2.392153 2.077947 2.077022 3.232018 3.347241 1.088278 3.963311 4.364583 2.525274 5.310999 5.611948 3.707740 4.548707 6.006706 2.754845 4.002032 4.008068 4.161816 0.000000 5.044450 3.723672 2.085699 2.045000 2.470244 2.593704 1.086718 2.931583 3.590834 3.282150 4.089437 4.579153 2.891970 4.152901 4.786505 3.335051 4.523466 4.204659 3.745807 1.788507 0.000000 4.944446 6.651860 4.590800 6.215045 6.178188 3.386975 5.284284 2.146156 3.892302 5.519724 1.084531 3.392714 2.709234 5.400385 2.148183 7.401485 5.427331 8.078020 7.354369 6.000282 4.738016 0.000000 5.906886 6.364309 4.599586 5.486876 5.187761 3.387164 5.463766 3.889743 2.145608 5.291895 3.391884 1.084485 5.397400 2.706089 2.148455 6.156202 5.086278 6.306035 5.707887 6.468741 5.474593 4.286198 0.000000 3.879861 5.543503 3.912837 5.740046 6.116473 3.412485 4.433613 2.151053 4.592981 4.638808 2.643282 4.808575 1.091247 5.942899 4.021149 6.893162 4.780350 7.877540 7.403814 4.746651 3.938484 2.404567 5.872249 0.000000 2.885801 3.863185 2.603128 4.557715 5.264627 2.746317 3.140466 2.164614 4.128171 3.109987 3.364107 4.838850 1.089881 5.179172 4.540944 5.547349 3.528485 6.691608 6.483145 3.230483 2.987452 3.655094 5.906784 1.766710 0.000000 4.550226 4.950419 3.194432 4.404182 4.708681 3.022767 3.154629 2.156584 4.293003 4.221050 3.082576 4.798737 1.095810 5.452062 4.318172 5.649851 4.908031 6.575536 6.030681 3.490956 2.414678 3.209480 5.859785 1.761764 1.766018 0.000000 5.727703 5.073238 3.966475 4.387877 4.355993 3.433901 4.753703 4.604182 2.150388 4.292641 4.806650 2.615175 5.957797 1.091204 4.002665 4.570662 4.289924 4.645839 4.494685 5.637791 5.189920 5.869729 2.353191 6.723885 6.109344 6.370914 0.000000 5.784284 4.290958 3.088910 2.727166 2.628479 2.956264 3.390665 4.239632 2.150981 3.698500 4.788587 3.139072 5.370552 1.092653 4.353833 2.993358 4.322338 3.044022 2.794339 4.303641 3.838341 5.849982 3.309814 6.308673 5.494363 5.519621 1.766411 0.000000 4.568474 3.351766 2.738421 3.419466 3.924074 2.818486 3.618835 4.187297 2.181392 2.703521 4.869635 3.341231 5.253328 1.092109 4.537425 3.438858 2.902972 3.958475 4.197181 4.295755 4.339709 5.938326 3.601186 6.133032 5.113597 5.692833 1.764243 1.753612 0.000000 5.973166 7.360789 5.298530 6.604657 6.304667 3.856524 6.131835 3.404118 3.405321 6.168561 2.147852 2.148547 4.666887 4.666084 1.084231 7.606354 5.887751 7.964836 7.180555 7.071743 5.783993 2.473262 2.472476 4.703042 5.468974 5.154486 4.674415 5.210368 5.449849 0.000000 5.897111 2.544051 3.313429 2.124432 3.262482 4.514276 2.804832 5.686855 4.814127 3.166949 6.870579 6.182689 5.980075 4.101072 7.083774 1.077876 4.484489 2.255346 3.280438 2.695246 3.788079 7.793670 6.691401 7.050606 5.531245 5.930930 4.988430 3.634283 3.567923 8.125933 0.000000 2.366641 3.208491 2.715801 4.752182 5.505021 2.616896 4.146044 3.461879 2.699338 2.197018 4.157022 3.552045 4.288042 2.959568 4.195352 5.070364 1.086526 5.989563 6.178783 4.578754 4.751010 5.037684 4.139849 4.897040 3.948953 5.112242 3.480178 3.869967 2.425502 5.093685 4.896213 0.000000 2.372697 2.482831 3.343665 5.162894 6.220211 3.915265 4.542805 4.746876 4.262233 2.124287 5.689262 5.292707 5.140612 4.186615 5.923393 5.153861 1.085688 6.249610 6.784184 4.571204 5.370320 6.488840 5.868149 5.776079 4.446017 5.900357 4.778257 4.896163 3.297190 6.851258 4.611247 1.793601 0.000000 8.212356 5.178526 5.259810 3.244299 3.309073 5.983292 4.627744 7.220307 5.739374 5.492690 8.105625 6.850172 7.835534 4.650284 7.950000 2.204912 6.631465 1.077716 2.245390 4.927335 5.268469 9.088113 7.012071 8.915642 7.683974 7.639957 5.156366 3.747369 4.535576 8.839928 2.765083 6.677018 6.805086 0.000000 8.512662 6.225076 5.221159 3.150405 2.086621 5.405911 4.460947 6.353029 5.062342 6.067224 6.925657 5.795879 7.091423 4.436257 6.685826 3.268959 7.189215 2.252435 1.079859 5.167478 4.542446 7.798412 5.931688 8.083612 7.324865 6.704869 4.890365 3.349372 4.936564 7.416476 4.324029 7.003758 7.736816 2.753750 0.000000 C14H16ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.013,-1.9522,-.3155;.4236,-2.7566,-.1607;-.0173,-.5895,.3788;2.363,-.2698,.7761;2.8501,.9893,.8812;-.6861,.6565,.0966;1.0724,-.5936,1.3529;-1.6648,1.1141,.9936;-.3212,1.391,-1.0459;-.2656,-1.757,-.2986;-2.3026,2.3247,.7107;-.9918,2.5909,-1.2946;-2.0094,.3485,2.2464;.7811,.9346,-1.97;-1.9745,3.0551,-.4256;3.1565,-1.0726,.0145;-1.4628,-1.7774,-1.2446;4.2241,-.2981,-.3888;3.9809,.9726,.1818;1.1241,-1.5832,1.8027;.8732,.1609,2.1091;-3.068,2.6896,1.3869;-.7312,3.1694,-2.1741;-3.0089,.6121,2.5962;-1.9786,-.7289,2.0848;-1.3079,.5863,3.0539;.7556,1.4979,-2.9042;1.7584,1.0927,-1.5076;.7179,-.127,-2.2182;-2.484,3.989,-.6349;2.8807,-2.0971,-.1758;-1.5587,-.873,-1.8392;-1.3694,-2.6563,-1.8752;5.0595,-.6055,-.9964;4.5824,1.8671,.1181; 0.4874367 0.3006625 0.2360570 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= 522 RedAO= T EigKep= 1.27D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.46D-07 NBFU= 520 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= 539 538 538 539 539 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1243.07434387047 -1243.07434387079 -0.000000000320 -1243.07434387 2 1.238649936813e+03 -6.143761260273e+03 2.047592173741e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414981901 LenY= 1414688679 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. PT650.800S 2024-09-12T14:16:22.000 -101.55464 -19.11658 -14.39665 -14.36973 -14.33539 -10.30186 -10.26359 -10.24975 -10.22602 -10.21022 -10.20177 -10.20134 -10.19560 -10.18777 -10.18402 -10.18371 -10.17772 -10.17695 -10.17272 -9.46898 -7.23390 -7.22365 -7.22333 -1.07417 -1.05877 -0.97177 -0.87589 -0.87009 -0.84404 -0.80208 -0.79381 -0.77235 -0.73939 -0.71713 -0.69549 -0.69407 -0.63784 -0.61172 -0.60074 -0.59204 -0.56502 -0.54749 -0.53637 -0.51802 -0.50007 -0.48927 -0.47000 -0.46138 -0.46069 -0.44729 -0.44415 -0.43938 -0.43758 -0.42871 -0.42238 -0.41966 -0.41575 -0.41188 -0.40399 -0.39471 -0.38899 -0.36500 -0.36246 -0.36141 -0.32615 -0.31396 -0.30352 -0.29576 -0.27969 -0.27243 -0.25994 -0.25735 -0.25622 -0.04729 -0.03165 -0.02554 -0.00791 -0.00348 0.00412 0.00886 0.01395 0.02382 0.02544 0.02928 0.03380 0.04110 0.04397 0.04531 0.04778 0.05345 0.05404 0.06037 0.06795 0.07337 0.07596 0.07866 0.07921 0.08383 0.09047 0.09348 0.09434 0.10305 0.10570 0.10699 0.10858 0.11475 0.12058 0.12396 0.12657 0.13349 0.13373 0.13882 0.14103 0.14551 0.14635 0.15287 0.15617 0.15733 0.16246 0.16297 0.16721 0.16977 0.17430 0.18018 0.18226 0.18418 0.18640 0.19105 0.19174 0.19275 0.19611 0.19804 0.20149 0.20367 0.20518 0.21095 0.21336 0.21746 0.21963 0.22152 0.22644 0.22835 0.23150 0.23376 0.23912 0.24184 0.24757 0.24940 0.25390 0.25633 0.26005 0.26451 0.26559 0.27359 0.28176 0.28435 0.28891 0.29014 0.29306 0.29875 0.30158 0.31011 0.31442 0.31643 0.32198 0.32514 0.33132 0.33658 0.34027 0.34312 0.35407 0.35629 0.36053 0.36619 0.37450 0.38527 0.38882 0.39125 0.39578 0.40662 0.40987 0.42019 0.42133 0.43168 0.44221 0.44597 0.45274 0.47182 0.47870 0.48891 0.49266 0.49412 0.50176 0.50875 0.51990 0.52330 0.53513 0.54329 0.54553 0.55325 0.55556 0.56282 0.57183 0.57734 0.58452 0.58698 0.60162 0.61253 0.61416 0.61880 0.62592 0.63989 0.64371 0.64936 0.65555 0.65739 0.66356 0.66538 0.68032 0.68205 0.68357 0.69022 0.69963 0.70660 0.71115 0.71622 0.71792 0.72226 0.72477 0.72997 0.73720 0.74261 0.74933 0.75951 0.76282 0.77085 0.77456 0.77892 0.78766 0.79772 0.80819 0.82090 0.82833 0.83232 0.83301 0.84187 0.85603 0.86572 0.87131 0.87727 0.88466 0.89280 0.90927 0.91863 0.92670 0.93505 0.94230 0.94999 0.96383 0.96725 0.98018 0.99416 0.99687 1.00960 1.01110 1.01817 1.02840 1.03205 1.04449 1.04844 1.05968 1.07108 1.07495 1.08071 1.10717 1.11152 1.12344 1.12883 1.13409 1.14495 1.16791 1.19226 1.21419 1.22162 1.23198 1.24929 1.26708 1.27213 1.27338 1.29698 1.30557 1.32706 1.33609 1.34406 1.34925 1.36457 1.39047 1.39930 1.40413 1.43671 1.44976 1.46807 1.47320 1.47949 1.49984 1.51078 1.51384 1.52880 1.53721 1.53960 1.54675 1.55642 1.56597 1.56848 1.57715 1.58626 1.59075 1.59339 1.60912 1.61817 1.62710 1.63625 1.64331 1.65960 1.67127 1.67846 1.67944 1.69351 1.70578 1.70974 1.72185 1.72790 1.74257 1.74911 1.76041 1.76589 1.77039 1.78950 1.79117 1.79568 1.81526 1.81659 1.81859 1.83560 1.84684 1.85912 1.86809 1.88292 1.89973 1.90225 1.91817 1.91911 1.93184 1.93720 1.94461 1.95424 1.95977 1.97874 1.99119 1.99796 2.01524 2.03391 2.05176 2.05519 2.06674 2.08266 2.09306 2.11739 2.12857 2.14432 2.16290 2.18414 2.18631 2.20837 2.22046 2.23228 2.24711 2.25951 2.27980 2.28359 2.30561 2.31477 2.33735 2.35515 2.38405 2.39287 2.40546 2.41314 2.43919 2.45290 2.46387 2.46460 2.47457 2.48677 2.48988 2.49535 2.50807 2.52467 2.54485 2.56538 2.56979 2.58121 2.58471 2.59524 2.60897 2.61885 2.63119 2.64602 2.65428 2.68028 2.68866 2.69669 2.69985 2.70326 2.70425 2.72526 2.73435 2.75206 2.75751 2.76617 2.76860 2.77698 2.78027 2.79973 2.80871 2.81764 2.82638 2.83354 2.83978 2.85177 2.85725 2.87178 2.89011 2.90917 2.92194 2.93290 2.94022 2.97216 2.99924 3.00835 3.02170 3.03398 3.04834 3.06270 3.08246 3.11438 3.14246 3.16423 3.19392 3.21539 3.22319 3.24540 3.27858 3.30941 3.33299 3.36467 3.41015 3.42425 3.43372 3.46973 3.49385 3.56095 3.57555 3.60810 3.66319 3.68422 3.70383 3.71767 3.78369 3.78678 3.81179 3.82854 3.83150 3.84929 3.87628 3.90917 3.92719 4.01401 4.02707 4.08030 4.08700 4.10884 4.11639 4.15119 4.16921 4.24603 4.33077 4.35099 4.63041 4.83726 4.85013 5.00901 5.05495 5.12258 5.24785 5.43080 5.79738 9.82480 23.61004 23.80981 23.82208 23.86629 23.91405 23.92138 23.94316 23.98093 24.00053 24.01088 24.07718 24.09640 24.17898 24.17941 25.96698 26.12203 26.56120 35.52937 35.57255 35.59847 50.02654 215.82931 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 Cl O N N N 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 0.038957 -0.302708 0.310262 0.203414 -0.173561 -0.692009 -0.039350 0.321807 0.006245 0.056005 -0.083399 0.091544 -0.581772 -0.516088 -0.240991 -0.153638 -0.548487 -0.129548 -0.210557 0.192501 0.188995 0.120644 0.119467 0.150966 0.170981 0.175939 0.147115 0.198916 0.148964 0.127620 0.170406 0.238969 0.235699 0.126665 0.130025 -0.00000 -0.4108 1.8151 -0.9898 2.1078 -120.6304 -126.5276 -112.6789 -5.9019 -6.1273 -2.1536 -0.6848 -6.5820 7.2667 -5.9019 -6.1273 -2.1536 24.8655 23.9057 0.3068 -11.8776 10.3514 -6.8730 -14.1185 -11.3024 -14.0547 -8.4775 -3644.1542 -2122.8272 -953.5910 3.1753 -143.7145 -27.3366 -26.9938 0.6418 -2.1234 -923.0047 -801.7998 -479.5751 10.7869 0.4833 -0.7155 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 ALCAMI 2024-09-12T00:00:00.000 0 Wavefunction metazachlor CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.0743439 RMSD=3.559e-09 Dipole=0.3112063,0.6774811,0.3631721 Quadrupole=-2.9021601,-4.6920654,7.5942255,4.7037748,-0.2344317,-1.7413103 PG=C01 [X(C14H16Cl1N3O1)] 0 2.8127418531 -1.8650493968 -1.1446636786 0 -0.3797964165 -2.795079468 0.0487188395 0 -0.1960425291 -0.5679374993 -0.3845301046 0 -2.5250552342 -0.3112930364 0.2756610646 0 -3.0076156309 0.9300947939 0.5196698797 0 0.5335711617 0.6706013854 -0.269945458 0 -1.5920770663 -0.5202738671 -0.8147740206 0 1.0522051067 1.2573692753 -1.4354466529 0 0.6790163586 1.2701254045 0.9939764318 0 0.3075834023 -1.7861561633 -0.0024362378 0 1.7538620383 2.4593365536 -1.3112577989 0 1.396201795 2.4663456235 1.0724752128 0 0.8423881902 0.6371863427 -2.7940256701 0 0.0592212432 0.6765805867 2.2352416035 0 1.9301826187 3.0569554044 -0.0686168122 0 -2.9326796534 -1.2197451475 1.2045206916 0 1.789691876 -1.8507802297 0.3553086608 0 -3.7335270383 -0.5358422795 2.0952025244 0 -3.7454132112 0.7950304686 1.6176337001 0 -1.8292934094 -1.4608290672 -1.3081644286 0 -1.7228512609 0.3143509267 -1.4983352479 0 2.1699896874 2.9226936862 -2.1991460466 0 1.5266458751 2.9417203544 2.0384519674 0 1.6068849752 0.9768503158 -3.4947347476 0 0.8780669209 -0.4513322272 -2.7528564491 0 -0.1305914539 0.9250434673 -3.2078477692 0 0.4725732028 1.1435363393 3.1306849047 0 -1.021327812 0.8387268276 2.2387437733 0 0.2164010706 -0.4010229096 2.3175023948 0 2.4835910152 3.9858395825 0.011826838 0 -2.6060350311 -2.245516359 1.150552852 0 2.126941632 -1.0076289335 0.9518804202 0 1.9640016089 -2.7918377848 0.8678956633 0 -4.2417439399 -0.9380265512 2.9562691739 0 -4.2631552389 1.6522063795 2.0217232233 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H16ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8127,-1.865,-1.1447;-.3798,-2.7951,.0487;-.196,-.5679,-.3845;-2.5251,-.3113,.2757;-3.0076,.9301,.5197;.5336,.6706,-.2699;-1.5921,-.5203,-.8148;1.0522,1.2574,-1.4354;.679,1.2701,.994;.3076,-1.7862,-.0024;1.7539,2.4593,-1.3113;1.3962,2.4663,1.0725;.8424,.6372,-2.794;.0592,.6766,2.2352;1.9302,3.057,-.0686;-2.9327,-1.2197,1.2045;1.7897,-1.8508,.3553;-3.7335,-.5358,2.0952;-3.7454,.795,1.6176;-1.8293,-1.4608,-1.3082;-1.7229,.3144,-1.4983;2.17,2.9227,-2.1991;1.5266,2.9417,2.0385;1.6069,.9768,-3.4947;.8781,-.4513,-2.7529;-.1306,.925,-3.2078;.4726,1.1435,3.1307;-1.0213,.8387,2.2387;.2164,-.401,2.3175;2.4836,3.9858,.0118;-2.606,-2.2455,1.1506;2.1269,-1.0076,.9519;1.964,-2.7918,.8679;-4.2417,-.938,2.9563;-4.2632,1.6522,2.0217; 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 metazachlor CONF6 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 541 A 522 A 522 829 541 73 73 1614.4890324741 35 35 35 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 -0.0442266258 0.000000 3.532905 0.000000 3.363493 2.276320 0.000000 5.737905 3.289807 2.434342 0.000000 6.667788 4.583029 3.311589 1.354049 0.000000 3.519840 3.598157 1.442028 3.258374 3.637421 0.000000 4.617324 2.718453 1.461607 1.450231 2.426532 2.496678 0.000000 3.596324 4.547056 2.448324 4.264432 4.517935 1.404162 3.246148 0.000000 4.353836 4.305867 2.458553 3.644576 3.732538 1.406443 3.411008 2.457952 0.000000 2.754401 1.221898 1.372476 3.205683 4.317541 2.481590 2.423027 3.445436 3.235994 0.000000 4.455255 5.831888 3.718244 5.338898 5.325650 2.402710 4.507758 1.397308 2.807779 4.672146 0.000000 5.067867 5.646666 3.723571 4.870980 4.696730 2.402274 4.627247 2.805286 1.396947 4.519325 2.410426 0.000000 3.586624 4.621188 2.887270 4.654274 5.088114 2.543121 3.344215 1.508107 3.843990 3.735181 2.519845 4.313046 0.000000 5.046337 4.126262 2.911561 3.390330 3.523201 2.549707 3.669038 3.846724 1.509033 3.336759 4.315980 2.518492 5.090033 0.000000 5.114970 6.292542 4.214319 5.595781 5.408463 2.772317 5.075395 2.424372 2.426372 5.108125 1.390106 1.391419 3.803476 3.804529 0.000000 6.240589 3.214774 3.230962 1.361699 2.257531 4.214541 2.522702 5.383756 4.391826 3.503837 6.467492 5.687171 5.804111 3.689161 6.599885 0.000000 1.815696 2.385870 2.477133 4.581856 5.547471 2.885506 3.817814 3.662142 3.373655 1.526042 4.621237 4.393943 4.123793 3.593916 4.928014 4.839438 0.000000 7.424093 4.532081 4.320174 2.195805 2.271172 5.025690 3.613034 6.211628 4.893338 4.721647 7.119446 6.031022 6.798496 3.984284 7.047547 1.379273 5.938202 0.000000 7.597086 5.165052 4.297019 2.124645 1.329704 4.678477 3.504781 5.705453 4.493355 5.070891 6.449058 5.433847 6.366755 3.856256 6.338149 2.211452 6.263479 1.414014 0.000000 4.662469 2.392153 2.077947 2.077022 3.232018 3.347241 1.088278 3.963311 4.364583 2.525274 5.310999 5.611948 3.707740 4.548707 6.006706 2.754845 4.002032 4.008068 4.161816 0.000000 5.044450 3.723672 2.085699 2.045000 2.470244 2.593704 1.086718 2.931583 3.590834 3.282150 4.089437 4.579153 2.891970 4.152901 4.786505 3.335051 4.523466 4.204659 3.745807 1.788507 0.000000 4.944446 6.651860 4.590800 6.215045 6.178188 3.386975 5.284284 2.146156 3.892302 5.519724 1.084531 3.392714 2.709234 5.400385 2.148183 7.401485 5.427331 8.078020 7.354369 6.000282 4.738016 0.000000 5.906886 6.364309 4.599586 5.486876 5.187761 3.387164 5.463766 3.889743 2.145608 5.291895 3.391884 1.084485 5.397400 2.706089 2.148455 6.156202 5.086278 6.306035 5.707887 6.468741 5.474593 4.286198 0.000000 3.879861 5.543503 3.912837 5.740046 6.116473 3.412485 4.433613 2.151053 4.592981 4.638808 2.643282 4.808575 1.091247 5.942899 4.021149 6.893162 4.780350 7.877540 7.403814 4.746651 3.938484 2.404567 5.872249 0.000000 2.885801 3.863185 2.603128 4.557715 5.264627 2.746317 3.140466 2.164614 4.128171 3.109987 3.364107 4.838850 1.089881 5.179172 4.540944 5.547349 3.528485 6.691608 6.483145 3.230483 2.987452 3.655094 5.906784 1.766710 0.000000 4.550226 4.950419 3.194432 4.404182 4.708681 3.022767 3.154629 2.156584 4.293003 4.221050 3.082576 4.798737 1.095810 5.452062 4.318172 5.649851 4.908031 6.575536 6.030681 3.490956 2.414678 3.209480 5.859785 1.761764 1.766018 0.000000 5.727703 5.073238 3.966475 4.387877 4.355993 3.433901 4.753703 4.604182 2.150388 4.292641 4.806650 2.615175 5.957797 1.091204 4.002665 4.570662 4.289924 4.645839 4.494685 5.637791 5.189920 5.869729 2.353191 6.723885 6.109344 6.370914 0.000000 5.784284 4.290958 3.088910 2.727166 2.628479 2.956264 3.390665 4.239632 2.150981 3.698500 4.788587 3.139072 5.370552 1.092653 4.353833 2.993358 4.322338 3.044022 2.794339 4.303641 3.838341 5.849982 3.309814 6.308673 5.494363 5.519621 1.766411 0.000000 4.568474 3.351766 2.738421 3.419466 3.924074 2.818486 3.618835 4.187297 2.181392 2.703521 4.869635 3.341231 5.253328 1.092109 4.537425 3.438858 2.902972 3.958475 4.197181 4.295755 4.339709 5.938326 3.601186 6.133032 5.113597 5.692833 1.764243 1.753612 0.000000 5.973166 7.360789 5.298530 6.604657 6.304667 3.856524 6.131835 3.404118 3.405321 6.168561 2.147852 2.148547 4.666887 4.666084 1.084231 7.606354 5.887751 7.964836 7.180555 7.071743 5.783993 2.473262 2.472476 4.703042 5.468974 5.154486 4.674415 5.210368 5.449849 0.000000 5.897111 2.544051 3.313429 2.124432 3.262482 4.514276 2.804832 5.686855 4.814127 3.166949 6.870579 6.182689 5.980075 4.101072 7.083774 1.077876 4.484489 2.255346 3.280438 2.695246 3.788079 7.793670 6.691401 7.050606 5.531245 5.930930 4.988430 3.634283 3.567923 8.125933 0.000000 2.366641 3.208491 2.715801 4.752182 5.505021 2.616896 4.146044 3.461879 2.699338 2.197018 4.157022 3.552045 4.288042 2.959568 4.195352 5.070364 1.086526 5.989563 6.178783 4.578754 4.751010 5.037684 4.139849 4.897040 3.948953 5.112242 3.480178 3.869967 2.425502 5.093685 4.896213 0.000000 2.372697 2.482831 3.343665 5.162894 6.220211 3.915265 4.542805 4.746876 4.262233 2.124287 5.689262 5.292707 5.140612 4.186615 5.923393 5.153861 1.085688 6.249610 6.784184 4.571204 5.370320 6.488840 5.868149 5.776079 4.446017 5.900357 4.778257 4.896163 3.297190 6.851258 4.611247 1.793601 0.000000 8.212356 5.178526 5.259810 3.244299 3.309073 5.983292 4.627744 7.220307 5.739374 5.492690 8.105625 6.850172 7.835534 4.650284 7.950000 2.204912 6.631465 1.077716 2.245390 4.927335 5.268469 9.088113 7.012071 8.915642 7.683974 7.639957 5.156366 3.747369 4.535576 8.839928 2.765083 6.677018 6.805086 0.000000 8.512662 6.225076 5.221159 3.150405 2.086621 5.405911 4.460947 6.353029 5.062342 6.067224 6.925657 5.795879 7.091423 4.436257 6.685826 3.268959 7.189215 2.252435 1.079859 5.167478 4.542446 7.798412 5.931688 8.083612 7.324865 6.704869 4.890365 3.349372 4.936564 7.416476 4.324029 7.003758 7.736816 2.753750 0.000000 C14H16ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.013,-1.9522,-.3155;.4236,-2.7566,-.1607;-.0173,-.5895,.3788;2.363,-.2698,.7761;2.8501,.9893,.8812;-.6861,.6565,.0966;1.0724,-.5936,1.3529;-1.6648,1.1141,.9936;-.3212,1.391,-1.0459;-.2656,-1.757,-.2986;-2.3026,2.3247,.7107;-.9918,2.5909,-1.2946;-2.0094,.3485,2.2464;.7811,.9346,-1.97;-1.9745,3.0551,-.4256;3.1565,-1.0726,.0145;-1.4628,-1.7774,-1.2446;4.2241,-.2981,-.3888;3.9809,.9726,.1818;1.1241,-1.5832,1.8027;.8732,.1609,2.1091;-3.068,2.6896,1.3869;-.7312,3.1694,-2.1741;-3.0089,.6121,2.5962;-1.9786,-.7289,2.0848;-1.3079,.5863,3.0539;.7556,1.4979,-2.9042;1.7584,1.0927,-1.5076;.7179,-.127,-2.2182;-2.484,3.989,-.6349;2.8807,-2.0971,-.1758;-1.5587,-.873,-1.8392;-1.3694,-2.6563,-1.8752;5.0595,-.6055,-.9964;4.5824,1.8671,.1181; 0.4874367 0.3006625 0.2360570 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= 522 RedAO= T EigKep= 1.27D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.46D-07 NBFU= 520 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= 539 538 538 539 539 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1243.07434387047 -1243.07434387 1 1.238649936815e+03 -6.143761255406e+03 2.047592168872e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414981901 LenY= 1414688679 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 4.7546 260.77 0.0037 0.000 68 74 -0.14518 69 74 -0.37176 70 74 -0.12655 72 74 -0.17545 73 74 0.50767 -1242.89961536 2 Singlet-A 4.9801 248.96 0.0052 0.000 70 76 0.10829 72 74 0.61113 72 75 0.16302 73 74 0.17143 73 76 -0.20874 3 Singlet-A 5.1618 240.20 0.0058 0.000 69 74 -0.13995 71 74 0.60495 72 75 0.13940 73 74 -0.26453 4 Singlet-A 5.1823 239.25 0.0032 0.000 69 74 -0.14543 70 76 0.13293 71 74 -0.29566 72 74 -0.19987 72 75 0.44508 73 74 -0.14228 73 76 -0.29493 5 Singlet-A 5.1941 238.70 0.0253 0.000 68 74 0.17102 69 74 0.46068 71 74 0.17660 72 74 -0.19850 72 75 0.18938 73 74 0.32869 73 76 -0.12990 6 Singlet-A 5.4370 228.04 0.0038 0.000 69 74 -0.13119 70 74 0.61863 73 75 0.28271 7 Singlet-A 5.5147 224.82 0.0379 0.000 70 74 -0.28961 72 75 -0.10873 72 76 0.20652 73 75 0.56821 8 Singlet-A 5.6376 219.92 0.0020 0.000 71 75 0.68782 9 Singlet-A 5.8103 213.39 0.0060 0.000 71 76 0.61308 73 76 -0.29173 10 Singlet-A 5.8277 212.75 0.0125 0.000 68 74 -0.26691 68 75 -0.10814 69 74 0.15233 69 75 0.49463 70 75 0.21303 71 76 -0.19503 72 76 -0.19383 PT24168.800S 2024-09-12T15:06:59.000 -101.55464 -19.11658 -14.39665 -14.36973 -14.33539 -10.30186 -10.26359 -10.24975 -10.22602 -10.21022 -10.20177 -10.20134 -10.19560 -10.18777 -10.18402 -10.18371 -10.17772 -10.17695 -10.17272 -9.46898 -7.23390 -7.22365 -7.22333 -1.07417 -1.05877 -0.97177 -0.87589 -0.87009 -0.84404 -0.80208 -0.79381 -0.77235 -0.73939 -0.71713 -0.69549 -0.69407 -0.63784 -0.61172 -0.60074 -0.59204 -0.56502 -0.54749 -0.53637 -0.51802 -0.50007 -0.48927 -0.47000 -0.46138 -0.46069 -0.44729 -0.44415 -0.43938 -0.43758 -0.42871 -0.42238 -0.41966 -0.41575 -0.41188 -0.40399 -0.39471 -0.38899 -0.36500 -0.36246 -0.36141 -0.32615 -0.31396 -0.30352 -0.29576 -0.27969 -0.27243 -0.25994 -0.25735 -0.25622 -0.04729 -0.03165 -0.02554 -0.00791 -0.00348 0.00412 0.00886 0.01395 0.02382 0.02544 0.02928 0.03380 0.04110 0.04397 0.04531 0.04778 0.05345 0.05404 0.06037 0.06795 0.07337 0.07596 0.07866 0.07921 0.08383 0.09047 0.09348 0.09434 0.10305 0.10570 0.10699 0.10858 0.11475 0.12058 0.12396 0.12657 0.13349 0.13373 0.13882 0.14103 0.14551 0.14635 0.15287 0.15617 0.15733 0.16246 0.16297 0.16721 0.16977 0.17430 0.18018 0.18226 0.18418 0.18640 0.19105 0.19174 0.19275 0.19611 0.19804 0.20149 0.20367 0.20518 0.21095 0.21336 0.21746 0.21963 0.22152 0.22644 0.22835 0.23150 0.23376 0.23912 0.24184 0.24757 0.24940 0.25390 0.25633 0.26005 0.26451 0.26559 0.27359 0.28176 0.28435 0.28891 0.29014 0.29306 0.29875 0.30158 0.31011 0.31442 0.31643 0.32198 0.32514 0.33132 0.33658 0.34027 0.34312 0.35407 0.35629 0.36053 0.36619 0.37450 0.38527 0.38882 0.39125 0.39578 0.40662 0.40987 0.42019 0.42133 0.43168 0.44221 0.44597 0.45274 0.47182 0.47870 0.48891 0.49266 0.49412 0.50176 0.50875 0.51990 0.52330 0.53513 0.54329 0.54553 0.55325 0.55556 0.56282 0.57183 0.57734 0.58452 0.58698 0.60162 0.61253 0.61416 0.61880 0.62592 0.63989 0.64371 0.64936 0.65555 0.65739 0.66356 0.66538 0.68032 0.68205 0.68357 0.69022 0.69963 0.70660 0.71115 0.71622 0.71792 0.72226 0.72477 0.72997 0.73720 0.74261 0.74933 0.75951 0.76282 0.77085 0.77456 0.77892 0.78766 0.79772 0.80819 0.82090 0.82833 0.83232 0.83301 0.84187 0.85603 0.86572 0.87131 0.87727 0.88466 0.89280 0.90927 0.91863 0.92670 0.93505 0.94230 0.94999 0.96383 0.96725 0.98018 0.99416 0.99687 1.00960 1.01110 1.01817 1.02840 1.03205 1.04449 1.04844 1.05968 1.07108 1.07495 1.08071 1.10717 1.11152 1.12344 1.12883 1.13409 1.14495 1.16791 1.19226 1.21419 1.22162 1.23198 1.24929 1.26708 1.27213 1.27338 1.29698 1.30557 1.32706 1.33609 1.34406 1.34925 1.36457 1.39047 1.39930 1.40413 1.43671 1.44976 1.46807 1.47320 1.47949 1.49984 1.51078 1.51384 1.52880 1.53721 1.53960 1.54675 1.55642 1.56597 1.56848 1.57715 1.58626 1.59075 1.59339 1.60912 1.61817 1.62710 1.63625 1.64331 1.65960 1.67127 1.67846 1.67944 1.69351 1.70578 1.70974 1.72185 1.72790 1.74257 1.74911 1.76041 1.76589 1.77039 1.78950 1.79117 1.79568 1.81526 1.81659 1.81859 1.83560 1.84684 1.85912 1.86809 1.88292 1.89973 1.90225 1.91817 1.91911 1.93184 1.93720 1.94461 1.95424 1.95977 1.97874 1.99119 1.99796 2.01524 2.03391 2.05176 2.05519 2.06674 2.08266 2.09306 2.11739 2.12857 2.14432 2.16290 2.18414 2.18631 2.20837 2.22046 2.23228 2.24711 2.25951 2.27980 2.28359 2.30561 2.31477 2.33735 2.35515 2.38405 2.39287 2.40546 2.41314 2.43919 2.45290 2.46387 2.46460 2.47457 2.48677 2.48988 2.49535 2.50807 2.52467 2.54485 2.56538 2.56979 2.58121 2.58471 2.59524 2.60897 2.61885 2.63119 2.64602 2.65428 2.68028 2.68866 2.69669 2.69985 2.70326 2.70425 2.72526 2.73435 2.75206 2.75751 2.76617 2.76860 2.77698 2.78027 2.79973 2.80871 2.81764 2.82638 2.83354 2.83978 2.85177 2.85725 2.87178 2.89011 2.90917 2.92194 2.93290 2.94022 2.97216 2.99924 3.00835 3.02170 3.03398 3.04834 3.06270 3.08246 3.11438 3.14246 3.16423 3.19392 3.21539 3.22319 3.24540 3.27858 3.30941 3.33299 3.36467 3.41015 3.42425 3.43372 3.46973 3.49385 3.56095 3.57555 3.60810 3.66319 3.68422 3.70383 3.71767 3.78369 3.78678 3.81179 3.82854 3.83150 3.84929 3.87628 3.90917 3.92719 4.01401 4.02707 4.08030 4.08700 4.10884 4.11639 4.15119 4.16921 4.24603 4.33077 4.35099 4.63041 4.83726 4.85013 5.00901 5.05495 5.12258 5.24786 5.43080 5.79738 9.82480 23.61004 23.80981 23.82208 23.86629 23.91405 23.92138 23.94316 23.98093 24.00053 24.01088 24.07718 24.09640 24.17898 24.17941 25.96698 26.12203 26.56120 35.52937 35.57255 35.59847 50.02654 215.82931 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 Cl O N N N 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 0.038957 -0.302708 0.310262 0.203414 -0.173561 -0.692009 -0.039350 0.321807 0.006245 0.056005 -0.083399 0.091544 -0.581772 -0.516088 -0.240991 -0.153638 -0.548487 -0.129548 -0.210557 0.192501 0.188995 0.120644 0.119467 0.150966 0.170981 0.175939 0.147115 0.198916 0.148964 0.127620 0.170406 0.238969 0.235699 0.126665 0.130025 0.00000 -0.4108 1.8151 -0.9898 2.1078 -120.6303 -126.5276 -112.6789 -5.9019 -6.1273 -2.1536 -0.6848 -6.5820 7.2667 -5.9019 -6.1273 -2.1536 24.8655 23.9057 0.3068 -11.8776 10.3514 -6.8730 -14.1185 -11.3024 -14.0547 -8.4775 -3644.1539 -2122.8271 -953.5909 3.1752 -143.7145 -27.3367 -26.9938 0.6418 -2.1234 -923.0047 -801.7998 -479.5751 10.7869 0.4833 -0.7155 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 ALCAMI 2024-09-12T00:00:00.000 0 Electronic spectrum metazachlor CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.0743439 RMSD=7.145e-09 PG=C01 [X(C14H16Cl1N3O1)] 0 2.8127418531 -1.8650493968 -1.1446636786 0 -0.3797964165 -2.795079468 0.0487188395 0 -0.1960425291 -0.5679374993 -0.3845301046 0 -2.5250552342 -0.3112930364 0.2756610646 0 -3.0076156309 0.9300947939 0.5196698797 0 0.5335711617 0.6706013854 -0.269945458 0 -1.5920770663 -0.5202738671 -0.8147740206 0 1.0522051067 1.2573692753 -1.4354466529 0 0.6790163586 1.2701254045 0.9939764318 0 0.3075834023 -1.7861561633 -0.0024362378 0 1.7538620383 2.4593365536 -1.3112577989 0 1.396201795 2.4663456235 1.0724752128 0 0.8423881902 0.6371863427 -2.7940256701 0 0.0592212432 0.6765805867 2.2352416035 0 1.9301826187 3.0569554044 -0.0686168122 0 -2.9326796534 -1.2197451475 1.2045206916 0 1.789691876 -1.8507802297 0.3553086608 0 -3.7335270383 -0.5358422795 2.0952025244 0 -3.7454132112 0.7950304686 1.6176337001 0 -1.8292934094 -1.4608290672 -1.3081644286 0 -1.7228512609 0.3143509267 -1.4983352479 0 2.1699896874 2.9226936862 -2.1991460466 0 1.5266458751 2.9417203544 2.0384519674 0 1.6068849752 0.9768503158 -3.4947347476 0 0.8780669209 -0.4513322272 -2.7528564491 0 -0.1305914539 0.9250434673 -3.2078477692 0 0.4725732028 1.1435363393 3.1306849047 0 -1.021327812 0.8387268276 2.2387437733 0 0.2164010706 -0.4010229096 2.3175023948 0 2.4835910152 3.9858395825 0.011826838 0 -2.6060350311 -2.245516359 1.150552852 0 2.126941632 -1.0076289335 0.9518804202 0 1.9640016089 -2.7918377848 0.8678956633 0 -4.2417439399 -0.9380265512 2.9562691739 0 -4.2631552389 1.6522063795 2.0217232233 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H16ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8127,-1.865,-1.1447;-.3798,-2.7951,.0487;-.196,-.5679,-.3845;-2.5251,-.3113,.2757;-3.0076,.9301,.5197;.5336,.6706,-.2699;-1.5921,-.5203,-.8148;1.0522,1.2574,-1.4354;.679,1.2701,.994;.3076,-1.7862,-.0024;1.7539,2.4593,-1.3113;1.3962,2.4663,1.0725;.8424,.6372,-2.794;.0592,.6766,2.2352;1.9302,3.057,-.0686;-2.9327,-1.2197,1.2045;1.7897,-1.8508,.3553;-3.7335,-.5358,2.0952;-3.7454,.795,1.6176;-1.8293,-1.4608,-1.3082;-1.7229,.3144,-1.4983;2.17,2.9227,-2.1991;1.5266,2.9417,2.0385;1.6069,.9768,-3.4947;.8781,-.4513,-2.7529;-.1306,.925,-3.2078;.4726,1.1435,3.1307;-1.0213,.8387,2.2387;.2164,-.401,2.3175;2.4836,3.9858,.0118;-2.606,-2.2455,1.1506;2.1269,-1.0076,.9519;1.964,-2.7918,.8679;-4.2417,-.938,2.9563;-4.2632,1.6522,2.0217; 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 metazachlor CONF6 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1007 A 893 A 893 1295 1007 73 73 1614.4890324741 35 35 35 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 -0.0442266258 0.000000 3.532905 0.000000 3.363493 2.276320 0.000000 5.737905 3.289807 2.434342 0.000000 6.667788 4.583029 3.311589 1.354049 0.000000 3.519840 3.598157 1.442028 3.258374 3.637421 0.000000 4.617324 2.718453 1.461607 1.450231 2.426532 2.496678 0.000000 3.596324 4.547056 2.448324 4.264432 4.517935 1.404162 3.246148 0.000000 4.353836 4.305867 2.458553 3.644576 3.732538 1.406443 3.411008 2.457952 0.000000 2.754401 1.221898 1.372476 3.205683 4.317541 2.481590 2.423027 3.445436 3.235994 0.000000 4.455255 5.831888 3.718244 5.338898 5.325650 2.402710 4.507758 1.397308 2.807779 4.672146 0.000000 5.067867 5.646666 3.723571 4.870980 4.696730 2.402274 4.627247 2.805286 1.396947 4.519325 2.410426 0.000000 3.586624 4.621188 2.887270 4.654274 5.088114 2.543121 3.344215 1.508107 3.843990 3.735181 2.519845 4.313046 0.000000 5.046337 4.126262 2.911561 3.390330 3.523201 2.549707 3.669038 3.846724 1.509033 3.336759 4.315980 2.518492 5.090033 0.000000 5.114970 6.292542 4.214319 5.595781 5.408463 2.772317 5.075395 2.424372 2.426372 5.108125 1.390106 1.391419 3.803476 3.804529 0.000000 6.240589 3.214774 3.230962 1.361699 2.257531 4.214541 2.522702 5.383756 4.391826 3.503837 6.467492 5.687171 5.804111 3.689161 6.599885 0.000000 1.815696 2.385870 2.477133 4.581856 5.547471 2.885506 3.817814 3.662142 3.373655 1.526042 4.621237 4.393943 4.123793 3.593916 4.928014 4.839438 0.000000 7.424093 4.532081 4.320174 2.195805 2.271172 5.025690 3.613034 6.211628 4.893338 4.721647 7.119446 6.031022 6.798496 3.984284 7.047547 1.379273 5.938202 0.000000 7.597086 5.165052 4.297019 2.124645 1.329704 4.678477 3.504781 5.705453 4.493355 5.070891 6.449058 5.433847 6.366755 3.856256 6.338149 2.211452 6.263479 1.414014 0.000000 4.662469 2.392153 2.077947 2.077022 3.232018 3.347241 1.088278 3.963311 4.364583 2.525274 5.310999 5.611948 3.707740 4.548707 6.006706 2.754845 4.002032 4.008068 4.161816 0.000000 5.044450 3.723672 2.085699 2.045000 2.470244 2.593704 1.086718 2.931583 3.590834 3.282150 4.089437 4.579153 2.891970 4.152901 4.786505 3.335051 4.523466 4.204659 3.745807 1.788507 0.000000 4.944446 6.651860 4.590800 6.215045 6.178188 3.386975 5.284284 2.146156 3.892302 5.519724 1.084531 3.392714 2.709234 5.400385 2.148183 7.401485 5.427331 8.078020 7.354369 6.000282 4.738016 0.000000 5.906886 6.364309 4.599586 5.486876 5.187761 3.387164 5.463766 3.889743 2.145608 5.291895 3.391884 1.084485 5.397400 2.706089 2.148455 6.156202 5.086278 6.306035 5.707887 6.468741 5.474593 4.286198 0.000000 3.879861 5.543503 3.912837 5.740046 6.116473 3.412485 4.433613 2.151053 4.592981 4.638808 2.643282 4.808575 1.091247 5.942899 4.021149 6.893162 4.780350 7.877540 7.403814 4.746651 3.938484 2.404567 5.872249 0.000000 2.885801 3.863185 2.603128 4.557715 5.264627 2.746317 3.140466 2.164614 4.128171 3.109987 3.364107 4.838850 1.089881 5.179172 4.540944 5.547349 3.528485 6.691608 6.483145 3.230483 2.987452 3.655094 5.906784 1.766710 0.000000 4.550226 4.950419 3.194432 4.404182 4.708681 3.022767 3.154629 2.156584 4.293003 4.221050 3.082576 4.798737 1.095810 5.452062 4.318172 5.649851 4.908031 6.575536 6.030681 3.490956 2.414678 3.209480 5.859785 1.761764 1.766018 0.000000 5.727703 5.073238 3.966475 4.387877 4.355993 3.433901 4.753703 4.604182 2.150388 4.292641 4.806650 2.615175 5.957797 1.091204 4.002665 4.570662 4.289924 4.645839 4.494685 5.637791 5.189920 5.869729 2.353191 6.723885 6.109344 6.370914 0.000000 5.784284 4.290958 3.088910 2.727166 2.628479 2.956264 3.390665 4.239632 2.150981 3.698500 4.788587 3.139072 5.370552 1.092653 4.353833 2.993358 4.322338 3.044022 2.794339 4.303641 3.838341 5.849982 3.309814 6.308673 5.494363 5.519621 1.766411 0.000000 4.568474 3.351766 2.738421 3.419466 3.924074 2.818486 3.618835 4.187297 2.181392 2.703521 4.869635 3.341231 5.253328 1.092109 4.537425 3.438858 2.902972 3.958475 4.197181 4.295755 4.339709 5.938326 3.601186 6.133032 5.113597 5.692833 1.764243 1.753612 0.000000 5.973166 7.360789 5.298530 6.604657 6.304667 3.856524 6.131835 3.404118 3.405321 6.168561 2.147852 2.148547 4.666887 4.666084 1.084231 7.606354 5.887751 7.964836 7.180555 7.071743 5.783993 2.473262 2.472476 4.703042 5.468974 5.154486 4.674415 5.210368 5.449849 0.000000 5.897111 2.544051 3.313429 2.124432 3.262482 4.514276 2.804832 5.686855 4.814127 3.166949 6.870579 6.182689 5.980075 4.101072 7.083774 1.077876 4.484489 2.255346 3.280438 2.695246 3.788079 7.793670 6.691401 7.050606 5.531245 5.930930 4.988430 3.634283 3.567923 8.125933 0.000000 2.366641 3.208491 2.715801 4.752182 5.505021 2.616896 4.146044 3.461879 2.699338 2.197018 4.157022 3.552045 4.288042 2.959568 4.195352 5.070364 1.086526 5.989563 6.178783 4.578754 4.751010 5.037684 4.139849 4.897040 3.948953 5.112242 3.480178 3.869967 2.425502 5.093685 4.896213 0.000000 2.372697 2.482831 3.343665 5.162894 6.220211 3.915265 4.542805 4.746876 4.262233 2.124287 5.689262 5.292707 5.140612 4.186615 5.923393 5.153861 1.085688 6.249610 6.784184 4.571204 5.370320 6.488840 5.868149 5.776079 4.446017 5.900357 4.778257 4.896163 3.297190 6.851258 4.611247 1.793601 0.000000 8.212356 5.178526 5.259810 3.244299 3.309073 5.983292 4.627744 7.220307 5.739374 5.492690 8.105625 6.850172 7.835534 4.650284 7.950000 2.204912 6.631465 1.077716 2.245390 4.927335 5.268469 9.088113 7.012071 8.915642 7.683974 7.639957 5.156366 3.747369 4.535576 8.839928 2.765083 6.677018 6.805086 0.000000 8.512662 6.225076 5.221159 3.150405 2.086621 5.405911 4.460947 6.353029 5.062342 6.067224 6.925657 5.795879 7.091423 4.436257 6.685826 3.268959 7.189215 2.252435 1.079859 5.167478 4.542446 7.798412 5.931688 8.083612 7.324865 6.704869 4.890365 3.349372 4.936564 7.416476 4.324029 7.003758 7.736816 2.753750 0.000000 C14H16ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.013,-1.9522,-.3155;.4236,-2.7566,-.1607;-.0173,-.5895,.3788;2.363,-.2698,.7761;2.8501,.9893,.8812;-.6861,.6565,.0966;1.0724,-.5936,1.3529;-1.6648,1.1141,.9936;-.3212,1.391,-1.0459;-.2656,-1.757,-.2986;-2.3026,2.3247,.7107;-.9918,2.5909,-1.2946;-2.0094,.3485,2.2464;.7811,.9346,-1.97;-1.9745,3.0551,-.4256;3.1565,-1.0726,.0145;-1.4628,-1.7774,-1.2446;4.2241,-.2981,-.3888;3.9809,.9726,.1818;1.1241,-1.5832,1.8027;.8732,.1609,2.1091;-3.068,2.6896,1.3869;-.7312,3.1694,-2.1741;-3.0089,.6121,2.5962;-1.9786,-.7289,2.0848;-1.3079,.5863,3.0539;.7556,1.4979,-2.9042;1.7584,1.0927,-1.5076;.7179,-.127,-2.2182;-2.484,3.989,-.6349;2.8807,-2.0971,-.1758;-1.5587,-.873,-1.8392;-1.3694,-2.6563,-1.8752;5.0595,-.6055,-.9964;4.5824,1.8671,.1181; 0.4874367 0.3006625 0.2360570 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= 893 RedAO= T EigKep= 1.49D-06 NBF= 893 NBsUse= 889 1.00D-06 EigRej= 8.43D-07 NBFU= 889 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= 998 998 998 998 998 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1243.07879818720 -1243.13232129208 -0.053523104879 -1243.13213556968 0.000185722400 -1243.13259180211 -0.000456232427 -1243.13262371649 -0.000031914375 -1243.13263151542 -0.000007798934 -1243.13263229497 -0.000000779552 -1243.13263233610 -0.000000041128 -1243.13263234623 -0.000000010130 -1243.13263234662 -0.000000000387 -1243.13263234659 0.000000000028 -1243.13263235 11 1.238397856402e+03 -6.143843972736e+03 2.047868678139e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413532197 LenY= 1412517141 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. PT22160.500S 2024-09-12T15:53:20.000 -101.55377 -19.11491 -14.39548 -14.36788 -14.33453 -10.29840 -10.26092 -10.24725 -10.22427 -10.20828 -10.20031 -10.19998 -10.19405 -10.18627 -10.18258 -10.18229 -10.17616 -10.17520 -10.17112 -9.46817 -7.23237 -7.22319 -7.22293 -1.07005 -1.05503 -0.96878 -0.87387 -0.86774 -0.84149 -0.80059 -0.79136 -0.77060 -0.73741 -0.71559 -0.69417 -0.69214 -0.63574 -0.60964 -0.59906 -0.59031 -0.56344 -0.54576 -0.53458 -0.51633 -0.49845 -0.48775 -0.46851 -0.46004 -0.45900 -0.44568 -0.44285 -0.43785 -0.43669 -0.42759 -0.42122 -0.41851 -0.41440 -0.41064 -0.40240 -0.39312 -0.38795 -0.36421 -0.36110 -0.36052 -0.32607 -0.31408 -0.30325 -0.29490 -0.27869 -0.27192 -0.25967 -0.25718 -0.25564 -0.04671 -0.03177 -0.02608 -0.00839 -0.00394 0.00356 0.00827 0.01265 0.02263 0.02443 0.02775 0.03277 0.04020 0.04231 0.04377 0.04656 0.05179 0.05289 0.05865 0.06627 0.07133 0.07439 0.07601 0.07770 0.08217 0.08835 0.09188 0.09260 0.10100 0.10390 0.10400 0.10677 0.11304 0.11850 0.12170 0.12461 0.13037 0.13094 0.13641 0.13846 0.14232 0.14358 0.15146 0.15346 0.15437 0.15824 0.15933 0.16238 0.16482 0.17087 0.17572 0.17747 0.17898 0.18155 0.18477 0.18711 0.18766 0.18838 0.19192 0.19612 0.19810 0.19904 0.20387 0.20583 0.20856 0.21202 0.21586 0.21911 0.22066 0.22392 0.22601 0.23176 0.23485 0.23811 0.24368 0.24586 0.24823 0.25326 0.25519 0.25754 0.26568 0.27199 0.27707 0.27791 0.28019 0.28289 0.28476 0.28929 0.29376 0.29858 0.30232 0.30700 0.31008 0.31534 0.32044 0.32204 0.32786 0.32951 0.33175 0.33389 0.33667 0.34379 0.34961 0.35159 0.35579 0.36352 0.36986 0.37370 0.37507 0.37880 0.38304 0.38759 0.38842 0.39727 0.40250 0.40904 0.41121 0.41391 0.41664 0.41880 0.42990 0.43304 0.43472 0.43897 0.44708 0.45244 0.45636 0.45722 0.46439 0.46599 0.46908 0.47518 0.48218 0.48664 0.48921 0.49463 0.49836 0.50599 0.50884 0.51230 0.51617 0.52239 0.52782 0.52955 0.53635 0.54259 0.54864 0.55174 0.55676 0.55997 0.56302 0.56605 0.57332 0.57582 0.57920 0.58253 0.58692 0.58971 0.59173 0.59365 0.59864 0.60361 0.60517 0.61056 0.61306 0.61712 0.62992 0.63335 0.63487 0.63860 0.64212 0.64674 0.65356 0.65376 0.65967 0.66488 0.67223 0.67651 0.67877 0.68328 0.68913 0.69887 0.70288 0.70809 0.71352 0.71636 0.71947 0.72199 0.72491 0.72906 0.73842 0.74193 0.74715 0.75235 0.75493 0.76078 0.76710 0.77091 0.77636 0.78000 0.78799 0.79713 0.80007 0.80985 0.81947 0.82119 0.82644 0.84395 0.84967 0.85336 0.85762 0.86415 0.86798 0.87957 0.88619 0.89510 0.90370 0.90656 0.91058 0.91794 0.92202 0.93074 0.93419 0.94588 0.95138 0.96233 0.96603 0.97580 0.98466 0.98855 0.98992 1.00155 1.00601 1.01312 1.02176 1.03154 1.03777 1.04175 1.04672 1.05437 1.06327 1.06530 1.06730 1.07666 1.08420 1.09140 1.09459 1.09778 1.10300 1.10743 1.11584 1.12004 1.12703 1.12716 1.13400 1.13847 1.14170 1.14896 1.14934 1.15617 1.16781 1.17478 1.17619 1.17932 1.18285 1.18940 1.19420 1.19697 1.20395 1.20827 1.21192 1.21957 1.22392 1.22495 1.23002 1.24070 1.24198 1.24761 1.25528 1.25667 1.26284 1.26874 1.27195 1.27496 1.28258 1.28593 1.28989 1.29376 1.29731 1.30186 1.30814 1.31432 1.32157 1.32925 1.33533 1.33768 1.33944 1.34459 1.35239 1.36055 1.36403 1.37261 1.37394 1.37760 1.38980 1.39606 1.40017 1.41047 1.41149 1.41797 1.42001 1.43144 1.44105 1.44552 1.45240 1.45582 1.46432 1.46855 1.47191 1.48482 1.49043 1.49348 1.49969 1.51054 1.51235 1.51668 1.52680 1.53164 1.54360 1.55164 1.55806 1.56431 1.57202 1.58367 1.58879 1.59563 1.60475 1.62377 1.63412 1.64125 1.64405 1.65741 1.66660 1.67147 1.68895 1.70195 1.70283 1.71776 1.72041 1.72945 1.74095 1.74490 1.75345 1.76520 1.77173 1.78544 1.79244 1.80951 1.81289 1.82190 1.83560 1.84540 1.84978 1.86664 1.88522 1.90042 1.90705 1.91604 1.94014 1.94426 1.95624 1.96759 1.97573 1.97885 1.99309 2.00580 2.00929 2.01710 2.01874 2.03463 2.03684 2.05376 2.07178 2.07626 2.08993 2.09207 2.10095 2.10558 2.11064 2.11946 2.12371 2.12796 2.14824 2.15264 2.16057 2.16856 2.17158 2.18839 2.19430 2.21084 2.21827 2.23559 2.23757 2.24739 2.25570 2.27986 2.29925 2.30440 2.30867 2.32051 2.33567 2.34195 2.35431 2.37508 2.38450 2.41432 2.42153 2.42848 2.44828 2.45191 2.45763 2.47016 2.47516 2.48253 2.49050 2.49268 2.51753 2.52253 2.53756 2.54118 2.55494 2.57286 2.60309 2.60841 2.62905 2.64206 2.65806 2.67664 2.70920 2.71880 2.72868 2.73678 2.74449 2.76507 2.76867 2.77435 2.78398 2.79454 2.80542 2.80693 2.82254 2.82727 2.84300 2.85001 2.85374 2.85686 2.86855 2.88612 2.89164 2.89671 2.91224 2.91867 2.92564 2.92989 2.93959 2.94611 2.95668 2.96151 2.97517 2.98019 2.99089 2.99821 3.00761 3.00989 3.01340 3.01643 3.03462 3.04576 3.05322 3.06318 3.07076 3.07801 3.09070 3.09242 3.09447 3.12026 3.12261 3.13631 3.13897 3.14643 3.15820 3.17573 3.18881 3.19525 3.20341 3.21396 3.21500 3.22992 3.23458 3.25054 3.25404 3.26679 3.27587 3.28807 3.29322 3.30264 3.30876 3.31827 3.32990 3.34126 3.34838 3.35114 3.35612 3.36919 3.37839 3.38382 3.39380 3.39681 3.40552 3.41739 3.42577 3.43701 3.44723 3.45296 3.45778 3.46360 3.47936 3.48413 3.49993 3.50814 3.51681 3.52740 3.53679 3.54733 3.56806 3.58675 3.59627 3.60458 3.60873 3.61570 3.62322 3.63060 3.64241 3.65389 3.66158 3.67843 3.68252 3.69626 3.71381 3.72323 3.74476 3.75120 3.75736 3.76833 3.78808 3.80619 3.81053 3.81976 3.83551 3.84892 3.86627 3.87128 3.88349 3.89951 3.91027 3.92587 3.93659 3.96361 3.96961 3.98738 4.00114 4.02883 4.04186 4.04504 4.06970 4.08256 4.09218 4.11494 4.12125 4.13225 4.14359 4.15058 4.15768 4.17838 4.18704 4.19056 4.20612 4.21454 4.23012 4.24498 4.26694 4.27455 4.27848 4.29513 4.30503 4.31111 4.32260 4.33041 4.33484 4.34782 4.35865 4.36300 4.37589 4.37786 4.38635 4.40396 4.41158 4.41619 4.42219 4.43120 4.44478 4.45746 4.46080 4.46699 4.46993 4.47702 4.49944 4.50175 4.50955 4.52830 4.54273 4.56234 4.56939 4.57539 4.58491 4.60074 4.60514 4.61711 4.63178 4.63729 4.66490 4.67652 4.67878 4.69812 4.70781 4.71929 4.73563 4.75873 4.77696 4.79071 4.79867 4.82140 4.82821 4.87932 4.90052 4.92699 4.93139 4.94069 4.95260 4.96716 5.00621 5.02141 5.03673 5.08298 5.12932 5.13463 5.16247 5.17029 5.19364 5.20759 5.22385 5.23504 5.25317 5.28021 5.31597 5.34520 5.38820 5.40745 5.41567 5.43195 5.45106 5.47829 5.58848 5.62903 5.65581 5.68374 5.69669 5.71939 5.73494 5.75065 5.77127 5.81203 5.83452 5.83688 5.84447 5.84565 5.86384 5.90418 5.91429 5.94553 5.96030 6.01740 6.09374 6.12933 6.18826 6.21168 6.27686 6.31645 6.46343 6.57710 6.63188 6.70775 6.91981 7.10180 7.12228 7.13114 7.13282 7.17871 7.19704 7.20229 7.21268 7.27373 7.27894 7.29561 7.32225 7.33526 7.34200 7.34873 7.35436 7.36384 7.38506 7.40430 7.41158 7.41508 7.44772 7.45543 7.46072 7.47704 7.50129 7.52727 7.53672 7.54551 7.55295 7.60557 7.61624 7.64952 7.66933 7.67675 7.68444 7.74807 7.75955 7.76938 7.80539 7.82350 7.84856 7.87048 7.91361 7.95566 7.97204 7.98315 8.00377 8.00707 8.07425 8.07905 8.09334 8.11112 8.12857 8.15696 8.19782 8.20795 8.24203 8.30239 8.32178 8.32922 8.36346 8.41072 8.42572 8.48393 8.49811 8.57175 8.59882 8.77652 9.37784 10.06932 10.20853 10.50429 10.53143 10.60788 10.65286 10.69863 10.76976 10.80700 10.91910 10.93001 11.04357 11.26095 11.38508 11.52684 12.20231 14.43429 14.47860 14.68883 14.84072 15.11923 24.17817 24.27138 24.42079 24.45964 24.49009 24.54691 24.97053 24.97308 25.14745 25.22495 25.36860 25.37520 25.49715 25.76636 26.21746 26.45432 28.12225 36.17161 36.17430 36.22559 50.47218 216.11137 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 Cl O N N N 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 -0.404008 -0.773788 0.144491 -0.065800 -0.776730 0.146510 0.406443 0.350946 0.160932 0.962453 -0.307074 -0.270377 -0.604501 -0.911041 -0.286282 0.077221 -0.457055 -0.233497 0.054043 0.184428 0.182239 0.128112 0.128340 0.132135 0.177822 0.175936 0.131127 0.247873 0.176730 0.133433 0.203857 0.268940 0.185689 0.163131 0.167324 -0.00000 -0.4385 1.7527 -0.9585 2.0452 -120.2992 -126.1916 -112.6120 -5.5762 -5.8326 -2.0385 -0.5982 -6.4907 7.0889 -5.5762 -5.8326 -2.0385 23.5917 21.6829 0.2537 -11.6126 9.0120 -6.7787 -13.8207 -11.5583 -13.5018 -8.3979 -3640.1218 -2118.7598 -954.4071 5.8323 -136.8095 -22.8887 -25.2515 1.6271 -1.4739 -923.0548 -800.4284 -479.8555 10.6489 0.9922 -0.0479 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 ALCAMI 2024-09-12T00:00:00.000 0 Single Point metazachlor CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.1326323 RMSD=8.312e-09 Dipole=0.3158862,0.6547821,0.3448439 Quadrupole=-2.7077804,-4.6314233,7.3392037,4.441542,-0.1936987,-1.6830094 PG=C01 [X(C14H16Cl1N3O1)] 0 2.8127418531 -1.8650493968 -1.1446636786 0 -0.3797964165 -2.795079468 0.0487188395 0 -0.1960425291 -0.5679374993 -0.3845301046 0 -2.5250552342 -0.3112930364 0.2756610646 0 -3.0076156309 0.9300947939 0.5196698797 0 0.5335711617 0.6706013854 -0.269945458 0 -1.5920770663 -0.5202738671 -0.8147740206 0 1.0522051067 1.2573692753 -1.4354466529 0 0.6790163586 1.2701254045 0.9939764318 0 0.3075834023 -1.7861561633 -0.0024362378 0 1.7538620383 2.4593365536 -1.3112577989 0 1.396201795 2.4663456235 1.0724752128 0 0.8423881902 0.6371863427 -2.7940256701 0 0.0592212432 0.6765805867 2.2352416035 0 1.9301826187 3.0569554044 -0.0686168122 0 -2.9326796534 -1.2197451475 1.2045206916 0 1.789691876 -1.8507802297 0.3553086608 0 -3.7335270383 -0.5358422795 2.0952025244 0 -3.7454132112 0.7950304686 1.6176337001 0 -1.8292934094 -1.4608290672 -1.3081644286 0 -1.7228512609 0.3143509267 -1.4983352479 0 2.1699896874 2.9226936862 -2.1991460466 0 1.5266458751 2.9417203544 2.0384519674 0 1.6068849752 0.9768503158 -3.4947347476 0 0.8780669209 -0.4513322272 -2.7528564491 0 -0.1305914539 0.9250434673 -3.2078477692 0 0.4725732028 1.1435363393 3.1306849047 0 -1.021327812 0.8387268276 2.2387437733 0 0.2164010706 -0.4010229096 2.3175023948 0 2.4835910152 3.9858395825 0.011826838 0 -2.6060350311 -2.245516359 1.150552852 0 2.126941632 -1.0076289335 0.9518804202 0 1.9640016089 -2.7918377848 0.8678956633 0 -4.2417439399 -0.9380265512 2.9562691739 0 -4.2631552389 1.6522063795 2.0217232233