Gaussian 16 GINC-DEPAZ16 ALCAMI Optimization imazamethabenz-methyl_m CONF17 gas EM64L-G16RevC.01 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 77 77 582 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C16H20N2O3)] C1[X(C16H20N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 268.1827999999999 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8319,2.1029,-.9018;1.0023,1.6264,1.5288;2.7866,2.4169,.4387;-1.3528,-.8173,.4683;-.801,1.0352,-.6612;-2.5739,-.0461,.2978;-3.6317,-.8525,-.4856;-2.1567,1.1912,-.5025;-3.0814,.4109,1.6651;-3.1189,-1.2739,-1.86;-4.1077,-2.0737,.2943;-.4108,-.1599,-.0702;.9799,-.6336,-.1748;2.0987,.1647,.0805;1.1774,-1.9324,-.6285;3.3728,-.3302,-.1711;3.5728,-1.6254,-.6312;2.4528,-2.4221,-.8452;2.0148,1.5278,.6756;4.9563,-2.1576,-.8572;.7706,2.8986,2.1187;-4.48,-.1756,-.6325;-4.0113,.9698,1.5612;-3.2498,-.4443,2.3161;-2.3504,1.0547,2.1557;-2.805,-.4266,-2.4708;-2.278,-1.9637,-1.7741;-3.9061,-1.7874,-2.413;-3.2701,-2.7199,.5583;-4.8047,-2.6574,-.3085;-4.629,-1.8056,1.2127;-.2185,1.6477,-1.2084;.3138,-2.5534,-.8239;4.2256,.3102,.0166;2.5771,-3.4379,-1.2005;5.3352,-2.6486,.0412;4.9765,-2.8923,-1.6612;5.656,-1.3632,-1.1134;1.6245,3.2263,2.7106;-.094,2.7742,2.7641;.554,3.6562,1.3652; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6479599/Gau-1442844.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6479599/" 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 imazamethabenz-methyl_m CONF17 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 20 20 20 21 21 21 8 19 21 19 6 12 8 12 32 7 8 9 10 11 22 23 24 25 26 27 28 29 30 31 13 14 15 16 19 18 33 17 34 18 20 35 36 37 38 39 40 41 1.2027 1.3276 1.4213 1.2009 1.4543 1.2686 1.3738 1.3892 1.0069 1.5437 1.5315 1.5283 1.5263 1.5252 1.0951 1.0899 1.0879 1.0907 1.0907 1.091 1.0904 1.0903 1.0908 1.0895 1.4729 1.3978 1.3899 1.3899 1.4898 1.3832 1.0815 1.3889 1.0829 1.3911 1.4994 1.0833 1.0917 1.0894 1.0891 1.0895 1.0861 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 19 6 8 8 12 4 4 4 7 7 8 6 6 6 10 10 11 1 1 5 6 6 6 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 5 12 12 14 13 13 16 13 13 18 14 14 17 16 16 18 15 15 17 2 2 3 17 17 17 36 36 37 2 2 2 39 39 40 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 12 12 32 32 7 8 9 8 9 9 10 11 22 11 22 22 5 6 6 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 5 13 13 14 15 15 16 19 19 18 33 33 17 34 34 18 20 20 17 35 35 3 14 14 36 37 38 37 38 38 39 40 41 40 41 41 117.2242 107.3916 109.007 124.3751 126.2991 110.966 105.1264 109.4211 110.0902 112.4993 108.4473 111.7773 111.875 106.0166 110.1354 108.0684 108.7732 126.9931 129.2671 103.7379 110.568 110.5933 110.878 109.1505 108.1787 107.3772 112.738 111.2624 110.1253 108.266 106.8344 107.3741 111.0157 110.1984 112.5388 107.9111 108.0206 106.96 114.6971 124.3732 120.7742 123.9907 117.2522 118.6533 119.8219 123.3963 116.7273 120.8671 118.8228 120.3047 121.6047 118.6826 119.7028 117.9743 120.9152 121.0932 121.0282 119.2874 119.6787 124.19 111.5638 124.2218 110.8486 111.5728 111.6757 107.3102 107.3786 107.8419 111.5308 105.9008 111.5626 109.6036 108.7949 109.395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 21 21 19 19 19 12 12 12 6 6 12 12 32 32 8 8 32 32 4 4 4 8 8 8 9 9 9 4 4 7 7 9 9 4 4 4 7 7 7 8 8 8 6 6 6 11 11 11 22 22 22 6 6 6 10 10 10 22 22 22 4 4 5 5 12 12 15 15 12 12 14 14 13 13 19 19 13 13 16 16 13 13 33 33 14 14 34 34 16 16 20 20 16 16 16 18 18 18 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 21 21 21 6 6 6 12 12 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20 20 3 14 39 40 41 7 8 9 5 13 1 6 1 6 4 13 4 13 10 11 22 10 11 22 10 11 22 1 5 1 5 1 5 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 14 15 14 15 16 19 16 19 18 33 18 33 17 34 17 34 2 3 2 3 17 35 17 35 18 20 18 20 15 35 15 35 36 37 38 36 37 38 4.7432 -176.9892 -61.5447 179.2843 60.3473 120.8658 1.8772 -114.4099 -1.1484 -176.6301 -179.1414 1.3306 -5.2797 175.1923 -0.1813 175.4786 -173.8945 1.7654 -58.2932 65.7527 -175.8197 57.6645 -178.2896 -59.862 178.7413 -57.2128 61.2148 178.5599 -1.927 58.9864 -121.5005 -64.4865 115.0266 -178.5474 -57.5302 61.4683 -54.72 66.2973 -174.7043 67.2925 -171.6903 -52.6919 -57.3375 64.5156 -176.5471 177.6458 -60.5011 58.4362 58.9495 -179.1974 -60.2601 -56.8811 -176.3783 64.3336 68.0796 -51.4176 -170.7057 -173.6568 66.846 -52.4421 -136.578 47.1847 48.2004 -128.037 -173.68 9.0956 2.5082 -174.7162 175.4068 -3.746 -1.0384 179.8088 -2.2347 178.9161 175.1709 -3.6783 32.7663 -148.9667 -144.5376 33.7294 -0.7832 -179.9123 178.3571 -0.7721 0.4135 -178.0908 179.2511 0.7469 1.0977 -179.7765 179.5992 -1.275 90.9948 -149.4706 -28.6945 -87.4626 32.0719 152.8481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 603 A 582 A 916 603 1741.7237202757 41 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= 582 RedAO= T EigKep= 1.20D-06 NBF= 582 NBsUse= 579 1.00D-06 EigRej= 4.88D-07 NBFU= 579 Berny optimization. local minimum Step number 23 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00194 0.00295 0.00382 0.00399 0.00435 0.00559 0.00783 0.01253 0.01380 0.01624 0.01779 0.01859 0.01926 0.02208 0.02226 0.02237 0.02252 0.02258 0.02275 0.02610 0.02931 0.03393 0.03504 0.04753 0.05060 0.05143 0.05485 0.05498 0.05667 0.05682 0.05720 0.05734 0.06753 0.06885 0.07152 0.07272 0.09792 0.10401 0.10675 0.13859 0.14105 0.15855 0.15905 0.15985 0.15996 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16002 0.16009 0.16016 0.16030 0.16057 0.16102 0.16231 0.17244 0.17589 0.18552 0.20524 0.22384 0.23254 0.23545 0.24431 0.24569 0.24682 0.24799 0.24982 0.25004 0.25153 0.27537 0.28385 0.28917 0.30017 0.30564 0.31261 0.32775 0.33105 0.34127 0.34286 0.34621 0.34720 0.34729 0.34750 0.34771 0.34793 0.34835 0.34866 0.34878 0.34895 0.34943 0.34990 0.35136 0.35343 0.35555 0.35631 0.35769 0.35909 0.36821 0.37588 0.39800 0.43203 0.43987 0.45721 0.46574 0.47415 0.47987 0.49095 0.49868 0.55528 0.58084 0.72825 1.03165 1.07454 -2.38201037e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.28747 2.54316 2.72371 2.28577 2.78801 2.41636 2.61175 2.65177 1.90697 2.93840 2.91443 2.90544 2.90242 2.89845 2.07166 2.06418 2.05899 2.06483 2.06565 2.06658 2.06533 2.06523 2.06645 2.06308 2.79361 2.65824 2.64155 2.64021 2.82698 2.62599 2.04636 2.63615 2.04855 2.64441 2.84981 2.05049 2.06966 2.06456 2.06331 2.06114 2.05507 2.06259 2.02803 1.87415 1.90739 2.16605 2.20829 1.94647 1.83163 1.90693 1.91722 1.97137 1.88403 1.94598 1.95794 1.83696 1.92780 1.88662 1.90470 2.21389 2.25623 1.81305 1.91831 1.92628 1.92280 1.91606 1.89678 1.88306 1.95456 1.93214 1.92382 1.89240 1.87557 1.88297 1.92928 1.91869 1.96038 1.88969 1.88889 1.87472 1.99784 2.17930 2.10452 2.15720 2.05529 2.06919 2.09196 2.15901 2.03154 2.10985 2.06802 2.10522 2.12278 2.06136 2.09893 2.05867 2.11162 2.11260 2.11319 2.08313 2.08675 2.15847 1.95265 2.17166 1.93035 1.94273 1.94524 1.87519 1.87785 1.88971 1.92724 1.83920 1.92405 1.93512 1.90757 1.93006 0.07741 -3.09386 -1.03760 -3.12824 1.07199 2.11069 0.03577 -1.98072 -0.02885 -3.11114 -3.13304 0.01488 -0.04605 3.10187 0.00854 3.09361 -3.07679 0.00828 -1.03179 1.14089 -3.07313 0.99138 -3.11913 -1.04996 3.09576 -1.01475 1.05442 3.11810 -0.03003 1.02362 -2.12452 -1.13278 2.00227 3.13332 -1.03403 1.04366 -0.97254 1.14329 -3.06220 1.15067 -3.01668 -0.93899 -1.00855 1.10562 -3.09564 3.08514 -1.08388 0.99805 1.00242 3.11658 -1.08467 -1.01463 -3.09982 1.09703 1.16809 -0.91710 -3.00344 -3.04335 1.15464 -0.93170 -2.40287 0.79874 0.80143 -2.28014 -3.04190 0.14053 0.03923 -3.06152 3.06996 -0.05681 -0.01472 -3.14150 -0.03677 3.12091 3.06689 -0.05861 0.62744 -2.54409 -2.47461 0.63704 -0.01351 -3.13846 3.11295 -0.01200 0.00850 -3.10733 3.13366 0.01783 0.01668 3.14159 3.13250 -0.02578 1.64385 -2.55607 -0.44438 -1.47117 0.61209 2.72377 0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00004 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00020 -0.00024 -0.00019 -0.00023 -0.00001 -0.00002 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00000 0.00005 0.00005 -0.00001 -0.00003 0.00000 -0.00000 -0.00004 -0.00000 0.00010 -0.00005 -0.00004 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 0.00002 0.00002 0.00004 -0.00003 -0.00001 0.00000 -0.00002 -0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00000 0.00006 -0.00007 -0.00004 0.00011 0.00004 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00002 -0.00002 -0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 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-0.00001 -0.00003 -0.00003 -0.00003 -0.00004 0.00003 0.00004 0.00004 0.00005 0.00098 0.00096 0.00095 0.00097 0.00096 0.00094 2.28746 2.54321 2.72377 2.28576 2.78798 2.41637 2.61175 2.65173 1.90697 2.93851 2.91438 2.90539 2.90241 2.89847 2.07166 2.06418 2.05899 2.06483 2.06565 2.06658 2.06533 2.06523 2.06645 2.06308 2.79364 2.65826 2.64157 2.64025 2.82695 2.62598 2.04636 2.63613 2.04855 2.64442 2.84983 2.05049 2.06966 2.06456 2.06330 2.06113 2.05506 2.06258 2.02801 1.87415 1.90740 2.16605 2.20831 1.94642 1.83164 1.90698 1.91715 1.97133 1.88414 1.94602 1.95793 1.83694 1.92779 1.88661 1.90469 2.21389 2.25622 1.81306 1.91834 1.92629 1.92282 1.91604 1.89676 1.88304 1.95458 1.93216 1.92380 1.89240 1.87555 1.88296 1.92929 1.91871 1.96037 1.88967 1.88891 1.87469 1.99783 2.17926 2.10457 2.15726 2.05523 2.06918 2.09194 2.15907 2.03150 2.10987 2.06801 2.10521 2.12280 2.06134 2.09894 2.05867 2.11165 2.11258 2.11318 2.08313 2.08676 2.15845 1.95265 2.17167 1.93036 1.94271 1.94525 1.87519 1.87787 1.88970 1.92721 1.83917 1.92403 1.93515 1.90760 1.93009 0.07731 -3.09402 -1.03751 -3.12814 1.07209 2.11046 0.03566 -1.98099 -0.02885 -3.11100 -3.13320 0.01470 -0.04583 3.10207 0.00866 3.09361 -3.07705 0.00789 -1.03168 1.14101 -3.07303 0.99142 -3.11907 -1.04993 3.09586 -1.01463 1.05451 3.11826 -0.02985 1.02387 -2.12425 -1.13251 2.00256 3.13338 -1.03398 1.04371 -0.97253 1.14330 -3.06220 1.15064 -3.01672 -0.93903 -1.00845 1.10574 -3.09552 3.08523 -1.08377 0.99815 1.00252 3.11671 -1.08456 -1.01432 -3.09951 1.09735 1.16843 -0.91676 -3.00308 -3.04302 1.15498 -0.93134 -2.40302 0.79862 0.80142 -2.28012 -3.04185 0.14065 0.03924 -3.06144 3.06992 -0.05686 -0.01473 -3.14152 -0.03677 3.12092 3.06683 -0.05867 0.62697 -2.54462 -2.47501 0.63658 -0.01353 -3.13848 3.11294 -0.01201 0.00848 -3.10736 3.13363 0.01779 0.01672 -3.14155 3.13254 -0.02573 1.64484 -2.55511 -0.44343 -1.47020 0.61304 2.72471 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001779 0.000431 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.146708e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 20 20 20 21 21 21 8 19 21 19 6 12 8 12 32 7 8 9 10 11 22 23 24 25 26 27 28 29 30 31 13 14 15 16 19 18 33 17 34 18 20 35 36 37 38 39 40 41 1.2105 1.3458 1.4413 1.2096 1.4754 1.2787 1.3821 1.4033 1.0091 1.5549 1.5423 1.5375 1.5359 1.5338 1.0963 1.0923 1.0896 1.0927 1.0931 1.0936 1.0929 1.0929 1.0935 1.0917 1.4783 1.4067 1.3978 1.3971 1.496 1.3896 1.0829 1.395 1.084 1.3994 1.5081 1.0851 1.0952 1.0925 1.0919 1.0907 1.0875 1.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 19 6 8 8 12 4 4 4 7 7 8 6 6 6 10 10 11 1 1 5 6 6 6 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 5 12 12 14 13 13 16 13 13 18 14 14 17 16 16 18 15 15 17 2 2 3 17 17 17 36 36 37 2 2 2 39 39 40 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 12 12 32 32 7 8 9 8 9 9 10 11 22 11 22 22 5 6 6 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 5 13 13 14 15 15 16 19 19 18 33 33 17 34 34 18 20 20 17 35 35 3 14 14 36 37 38 37 38 38 39 40 41 40 41 41 116.1974 107.3808 109.2856 124.1055 126.5258 111.5245 104.9448 109.2589 109.8485 112.9512 107.9469 111.4966 112.1819 105.2499 110.4546 108.0951 109.131 126.8463 129.2724 103.8801 109.9113 110.3674 110.1684 109.7824 108.6776 107.8912 111.9878 110.7034 110.2267 108.4267 107.4623 107.8865 110.5397 109.9329 112.3213 108.2712 108.2255 107.4134 114.4675 124.8649 120.5801 123.5982 117.7596 118.5556 119.8606 123.7023 116.3986 120.8857 118.4887 120.6201 121.6262 118.1073 120.2601 117.9532 120.9871 121.0428 121.0767 119.3548 119.5617 123.6711 111.8786 124.4267 110.6012 111.31 111.4542 107.4407 107.5926 108.2724 110.4225 105.3782 110.2401 110.8744 109.2959 110.5844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 21 21 19 19 19 12 12 12 6 6 12 12 32 32 8 8 32 32 4 4 4 8 8 8 9 9 9 4 4 7 7 9 9 4 4 4 7 7 7 8 8 8 6 6 6 11 11 11 22 22 22 6 6 6 10 10 10 22 22 22 4 4 5 5 12 12 15 15 12 12 14 14 13 13 19 19 13 13 16 16 13 13 33 33 14 14 34 34 16 16 20 20 16 16 16 18 18 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 21 21 21 6 6 6 12 12 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20 3 14 39 40 41 7 8 9 5 13 1 6 1 6 4 13 4 13 10 11 22 10 11 22 10 11 22 1 5 1 5 1 5 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0455781048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 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0.000000 9.366115 6.837193 6.125640 7.041421 7.096499 8.375657 9.046459 8.360151 9.369103 8.417093 9.458851 6.277125 4.847177 4.557014 4.076742 3.372939 2.159938 2.715790 5.819484 1.092518 8.120915 10.009501 10.343403 9.526489 9.144739 8.379308 7.465662 9.155838 8.661369 10.051883 10.176567 6.959519 4.782435 3.699064 2.533702 1.763620 0.000000 9.224712 6.129379 5.009343 7.247476 6.941802 8.512420 9.429432 8.292701 9.361662 8.952782 10.003499 6.302492 4.848035 4.061009 4.567173 2.676230 2.161222 3.407208 4.981953 1.091856 7.237428 10.312302 10.311683 9.629746 8.946136 8.783580 8.120363 9.817845 9.291150 10.723311 10.624362 6.645841 5.514140 2.472703 3.740281 1.764801 1.770244 0.000000 5.803358 2.089063 2.632146 5.604047 4.689807 5.918392 7.459049 5.361380 5.669454 8.029093 8.310265 4.890157 4.899855 4.060444 6.203315 4.870980 6.192346 6.744418 2.661848 7.243545 1.090709 7.782791 6.214953 6.258724 4.646654 7.738217 7.941305 9.108308 8.174356 9.353000 8.297146 4.520307 6.957236 4.678828 7.808849 7.457023 8.206165 7.132922 0.000000 4.654282 2.022721 3.722311 4.585744 3.975292 4.609531 6.141354 4.239611 4.069648 6.961618 6.924479 4.203129 4.708496 4.376195 6.028154 5.518697 6.691838 6.885123 3.238824 7.956286 1.087495 6.365088 4.532451 4.672029 3.003967 6.782363 7.021344 7.998962 6.916299 7.974844 6.775779 4.133794 6.541614 5.661242 7.909447 8.172392 8.830818 8.060846 1.793762 0.000000 4.261119 2.087399 2.707757 4.975882 3.538671 4.955535 6.408634 4.051119 4.880371 6.905916 7.490958 4.204829 4.596776 4.036959 5.992851 5.128638 6.420637 6.765383 2.673304 7.646757 1.091474 6.579005 5.244429 5.710369 3.990193 6.460274 6.993727 7.950619 7.539031 8.461706 7.551808 3.254240 6.615519 5.142408 7.837693 8.069453 8.473333 7.578327 1.779815 1.791259 0.000000 C16H20N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.885,1.527,1.5994;-.9521,2.1788,-.7472;-2.6526,2.5352,.6883;1.2986,-.6612,-.7472;.8113,.6731,1.0057;2.5626,-.0352,-.3144;3.6095,-1.1015,.1154;2.179,.8398,.8963;3.0752,.8939,-1.427;3.0879,-1.9686,1.2708;4.0533,-1.9834,-1.0585;.3711,-.2116,.0094;-1.0493,-.6148,-.0641;-2.1216,.2901,.0368;-1.3341,-1.9792,-.1702;-3.4338,-.188,.0768;-3.7197,-1.5496,-.0245;-2.6461,-2.4371,-.1586;-1.9543,1.7765,.0559;-5.1437,-2.0461,-.0237;-.6693,3.5921,-.7526;4.4704,-.5295,.4807;4.0073,1.3699,-1.1141;3.2388,.3313,-2.3456;2.338,1.6725,-1.6371;2.8173,-1.3682,2.1433;2.2095,-2.5406,.959;3.8561,-2.6788,1.587;3.1934,-2.4891,-1.5048;4.7551,-2.7452,-.7079;4.5563,-1.4108,-1.8402;.2464,1.0918,1.7296;-.5079,-2.6749,-.2477;-4.2373,.5332,.1746;-2.8387,-3.5018,-.2395;-5.5122,-2.1614,-1.0486;-5.2243,-3.0199,.4648;-5.8093,-1.3493,.4898;-1.5486,4.155,-1.0683;.1471,3.7201,-1.4595;-.3691,3.9209,.2439; 0.4774575 0.2194425 0.1691674 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= 602 601 602 602 602 MxSgAt= 41 MxSgA2= 41. 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= 582 RedAO= T EigKep= 1.25D-06 NBF= 582 NBsUse= 579 1.00D-06 EigRej= 5.18D-07 NBFU= 579 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= 600 600 600 600 600 MxSgAt= 41 MxSgA2= 41. 1 -9.11649021e-01 -7.50048428e-01 -5.40720723e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007769795 0.010372552 -0.004978824 -0.010102890 -0.005124615 0.006326022 0.009716111 0.012837445 -0.002560807 -0.000646064 -0.010969410 0.006870201 0.004208603 0.006081856 -0.004436356 -0.006869228 0.001376739 0.002117201 -0.003943267 -0.000275256 -0.001295408 -0.000289930 -0.002831700 0.002485262 -0.002018488 0.002112597 0.005378318 0.000381437 -0.001338190 -0.004930663 -0.002483445 -0.003570542 0.002312150 0.011600299 -0.003222085 -0.001113277 -0.003210728 0.000116848 -0.000131973 0.000748815 0.002650946 0.000683852 -0.003247926 -0.004510611 -0.001479116 0.005072427 0.001926878 0.000706709 0.002465570 -0.000316094 -0.000589564 -0.000185710 -0.005212013 -0.001545982 0.002158804 -0.009548128 -0.005695459 0.003405766 -0.000993900 -0.001184548 -0.003582155 0.010160391 0.006522318 -0.000018487 0.001404940 0.000010093 -0.001343328 0.001039000 -0.001127758 0.000161941 -0.001389253 0.000258610 0.001721486 0.000879532 -0.000142932 0.000759826 0.002074049 -0.000157520 0.001568107 -0.000722534 0.000893625 -0.001538498 -0.000970038 -0.000793814 0.001743202 -0.000571462 0.000181644 -0.001218269 -0.000777694 -0.001469724 -0.000567101 0.000685633 0.001327023 0.001024936 0.001745015 -0.000645278 -0.001130415 -0.000119367 -0.000073303 -0.000086105 0.001449211 0.000514849 0.000308891 -0.001226085 -0.000511323 0.000649399 -0.001046812 0.002113780 -0.000363614 -0.001584269 -0.001448675 0.001124492 0.001817067 -0.000191283 0.002386352 -0.000802889 -0.000371301 -0.001360223 -0.001192488 0.000720879 0.000769204 -0.000415267 -0.002547648 0.012837445 0.003700713 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -957.270128180776 -957.270129767682 -0.000001586906 -957.270129760849 0.000000006833 -957.270129786814 -0.000000025966 -957.270129787308 -0.000000000493 -957.270129787641 -0.000000000333 -957.270129787657 -0.000000000016 -957.270129787631 0.000000000026 -957.270129788 8 9.532672078896e+02 -5.691606633460e+03 2.050616771981e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414838772 LenY= 1414474560 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) PT130932.100S Mon Sep 9 04:33:07 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.338282 0.037670 -0.237911 0.157913 -0.076697 0.646446 -0.133230 -0.159609 -0.284690 -0.409541 -0.623877 -0.640105 0.762758 -0.013170 -0.267739 -0.029452 0.198116 -0.914289 -0.259309 -0.433285 -0.151885 0.164278 0.166641 0.161291 0.139505 0.141590 0.139094 0.143436 0.163008 0.137919 0.138965 0.300571 0.149087 0.139469 0.128730 0.176444 0.145526 0.149537 0.165127 0.155516 0.164436 -0.00000 -19.18530 -19.12833 -19.10990 -14.36545 -14.30413 -10.32057 -10.28384 -10.26620 -10.23742 -10.21958 -10.21637 -10.21586 -10.20923 -10.19990 -10.19879 -10.19793 -10.18543 -10.18325 -10.16933 -10.15861 -10.15640 -1.12743 -1.06448 -1.03937 -1.00425 -0.89358 -0.89080 -0.82408 -0.80570 -0.78791 -0.75365 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0.92496 0.93215 0.94060 0.95224 0.95712 0.96693 0.97679 0.98690 0.98906 0.99799 1.01027 1.01395 1.03063 1.03540 1.04070 1.05307 1.06029 1.06748 1.07603 1.08960 1.09368 1.11635 1.11872 1.12834 1.14321 1.16102 1.16668 1.17941 1.19108 1.19542 1.20240 1.21720 1.22209 1.22585 1.24842 1.26232 1.26735 1.28025 1.28704 1.30440 1.31141 1.32935 1.33340 1.34281 1.34997 1.36194 1.36916 1.38464 1.39296 1.41239 1.43473 1.44185 1.45029 1.45813 1.46683 1.47421 1.48202 1.48859 1.50136 1.50229 1.50870 1.51328 1.52713 1.53287 1.53870 1.54945 1.55206 1.55430 1.56467 1.56807 1.57121 1.58032 1.58502 1.58679 1.59334 1.60050 1.61300 1.62175 1.62907 1.64315 1.65063 1.66046 1.66442 1.66624 1.67675 1.68493 1.68861 1.69887 1.70575 1.70742 1.71166 1.73305 1.73818 1.75151 1.76101 1.76780 1.77522 1.78445 1.79073 1.79644 1.80586 1.81361 1.81767 1.83049 1.83567 1.85487 1.85598 1.86610 1.87557 1.88124 1.90079 1.91336 1.92411 1.93526 1.95469 1.95881 1.96708 1.97805 1.98616 1.99295 2.00951 2.01362 2.02197 2.04351 2.05041 2.05409 2.06494 2.07699 2.09344 2.09619 2.11598 2.12974 2.14161 2.15858 2.16598 2.18325 2.19248 2.20691 2.21449 2.22576 2.26352 2.27225 2.29099 2.30846 2.31138 2.32166 2.33484 2.35542 2.37325 2.38964 2.40068 2.41268 2.41660 2.42873 2.43113 2.43380 2.45110 2.48222 2.50314 2.51344 2.51626 2.52292 2.52551 2.52917 2.53807 2.54769 2.55056 2.56429 2.56648 2.57701 2.58789 2.59126 2.60252 2.60531 2.61500 2.62774 2.63996 2.64530 2.65128 2.66813 2.68215 2.69573 2.70763 2.70885 2.71548 2.72438 2.73065 2.74002 2.76354 2.78859 2.79064 2.79610 2.80676 2.81747 2.83177 2.83256 2.84327 2.85027 2.86458 2.86904 2.88492 2.89147 2.89626 2.90822 2.91155 2.91813 2.93830 2.94469 2.95676 2.96675 2.99456 3.00719 3.01475 3.01808 3.04105 3.05354 3.06605 3.08371 3.09670 3.11570 3.13912 3.16166 3.18155 3.20291 3.20924 3.23686 3.24047 3.24860 3.29608 3.34487 3.35469 3.37067 3.39074 3.39912 3.45431 3.49786 3.51936 3.54138 3.56582 3.58769 3.60443 3.64194 3.66071 3.68281 3.74870 3.77408 3.78531 3.79085 3.80027 3.81144 3.81299 3.81795 3.82353 3.85136 3.85486 3.85906 3.97678 3.98867 4.03346 4.04089 4.06234 4.10075 4.11901 4.16191 4.19852 4.24181 4.29768 4.32089 4.34446 4.35588 4.58225 4.80271 4.83950 4.89243 5.07131 5.10044 5.13852 5.18688 5.22118 5.29610 5.40867 5.62144 5.81296 5.85949 23.58067 23.79473 23.84047 23.84326 23.90169 23.91148 23.91875 23.93129 23.94413 23.96396 23.97629 23.99018 24.00907 24.04452 24.07809 24.15962 35.57814 35.73924 49.89050 50.00815 50.06576 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.335134 0.035266 -0.228340 0.143642 -0.081624 0.665284 -0.118565 -0.190557 -0.279657 -0.420444 -0.626574 -0.604794 0.794156 0.019861 -0.285472 -0.111903 0.195406 -0.831172 -0.355051 -0.427026 -0.147081 0.164166 0.167398 0.160476 0.143240 0.142910 0.140043 0.143608 0.162433 0.138898 0.138490 0.303446 0.151474 0.140708 0.131065 0.176773 0.147220 0.149770 0.166222 0.156888 0.164553 -0.00000 -9.71029503e-01 -7.49701937e-01 -5.66046038e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4681 -1.9056 -1.4387 3.4340 -123.1710 -119.4787 -131.8112 4.8154 -2.9745 -9.0105 1.6493 5.3416 -6.9909 4.8154 -2.9745 -9.0105 -54.1445 27.0285 2.4733 -11.5210 -57.3513 -34.8050 -5.6068 9.9396 -22.9356 -8.5359 -5689.1052 -2311.5500 -663.5605 61.5571 -28.8159 56.7962 -68.5813 -10.7155 -7.6142 -1441.2073 -1161.7635 -542.8052 -81.8896 23.0488 -22.9154 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -957.2701298 5.235E-9 8.417E-6 0.9410801,-1.9915696,1.0504895,-2.4932907,-3.077676,8.1280125 C01 [X(C16H20N2O3)] 0.9327408 -0.9522823 0.2202555 -0.000006445 0.000003898 -0.000001500 -0.000011952 -0.000022135 -0.000003420 -0.000010992 -0.000020618 0.000008630 -0.000002524 -0.000006965 0.000002911 -0.000006559 -0.000012604 -0.000004904 0.000014923 0.000021578 0.000002186 0.000000884 -0.000002065 -0.000003125 0.000014125 -0.000011216 0.000008231 0.000000847 -0.000009880 -0.000017609 -0.000000759 0.000005084 0.000013861 0.000006151 0.000004667 -0.000004584 -0.000022378 0.000018554 -0.000004660 0.000012224 -0.000006530 0.000005136 -0.000011069 0.000011374 0.000006204 -0.000003799 -0.000004052 -0.000002696 0.000007766 -0.000008220 -0.000005308 0.000007292 0.000008130 0.000001289 -0.000005396 -0.000006904 -0.000003246 0.000029284 0.000029741 -0.000013572 -0.000001888 0.000000236 0.000001592 0.000001553 0.000033176 0.000011007 -0.000003176 0.000000840 -0.000000145 -0.000001288 0.000000204 0.000004644 -0.000001750 0.000001336 0.000004644 0.000000230 0.000001662 0.000005078 -0.000001106 0.000000287 -0.000001912 0.000000212 -0.000002679 -0.000004940 -0.000000823 -0.000001267 -0.000004182 -0.000001799 -0.000002708 0.000001471 -0.000001737 -0.000002773 0.000000934 -0.000003544 -0.000001018 -0.000000501 0.000001171 0.000003919 0.000003956 -0.000000521 -0.000002353 -0.000001005 0.000001543 0.000000632 0.000000406 -0.000001674 -0.000002442 0.000000182 0.000000551 -0.000000700 -0.000001315 0.000001548 0.000000158 -0.000002027 0.000001926 -0.000000779 -0.000001715 0.000000364 -0.000006325 -0.000000100 0.000000240 -0.000005026 0.000000724 -0.000001654 -0.000006217 -0.000000619 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8321,2.1188,-.8401;1.0134,1.6401,1.5344;2.7382,2.4513,.3317;-1.3612,-.8758,.456;-.8026,1.0117,-.6467;-2.5929,-.0764,.3137;-3.683,-.8454,-.4852;-2.1622,1.1824,-.4665;-3.0718,.3693,1.705;-3.1922,-1.2177,-1.8921;-4.174,-2.0935,.259;-.4092,-.2087,-.0767;.9914,-.6704,-.1805;2.1034,.1549,.0662;1.2146,-1.98,-.6155;3.3934,-.3269,-.1702;3.6178,-1.6321,-.6084;2.505,-2.4542,-.8179;2.0024,1.5379,.6274;5.0184,-2.151,-.817;.7935,2.9514,2.091;-4.5151,-.1394,-.5906;-3.9795,.9697,1.6114;-3.2667,-.4981,2.3349;-2.3022,.9723,2.193;-2.889,-.3381,-2.4659;-2.3424,-1.9037,-1.8361;-3.9889,-1.7152,-2.4509;-3.3405,-2.7698,.4648;-4.9064,-2.628,-.3523;-4.6566,-1.8479,1.207;-.2146,1.6535,-1.1572;.3577,-2.6144,-.8052;4.2287,.3398,.0111;2.6495,-3.4742,-1.1587;5.374,-2.6712,.0788;5.0592,-2.8614,-1.6461;5.7178,-1.3394,-1.0269;1.6946,3.3086,2.591;-.0214,2.8304,2.8008;.5153,3.6541,1.3035; Gaussian 16 GINC-DEPAZ16 ALCAMI Optimization imazamethabenz-methyl_m CONF17 gas EM64L-G16RevC.01 117 C1[X(C16H20N2O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8321,2.1188,-.8401;1.0134,1.6401,1.5344;2.7382,2.4513,.3317;-1.3612,-.8758,.456;-.8026,1.0117,-.6467;-2.5929,-.0764,.3137;-3.683,-.8454,-.4852;-2.1622,1.1824,-.4665;-3.0718,.3693,1.705;-3.1922,-1.2177,-1.8921;-4.174,-2.0935,.259;-.4092,-.2087,-.0767;.9914,-.6704,-.1805;2.1034,.1549,.0662;1.2146,-1.98,-.6155;3.3934,-.3269,-.1702;3.6178,-1.6321,-.6084;2.505,-2.4542,-.8179;2.0024,1.5379,.6274;5.0184,-2.151,-.817;.7935,2.9514,2.091;-4.5151,-.1394,-.5906;-3.9795,.9697,1.6114;-3.2667,-.4981,2.3349;-2.3022,.9723,2.193;-2.889,-.3381,-2.4659;-2.3424,-1.9037,-1.8361;-3.9889,-1.7152,-2.4509;-3.3405,-2.7698,.4648;-4.9064,-2.628,-.3523;-4.6566,-1.8479,1.207;-.2146,1.6535,-1.1572;.3577,-2.6144,-.8052;4.2287,.3398,.0111;2.6495,-3.4742,-1.1587;5.374,-2.6712,.0788;5.0592,-2.8614,-1.6461;5.7178,-1.3394,-1.0269;1.6946,3.3086,2.591;-.0214,2.8304,2.8008;.5153,3.6541,1.3035; Optimization imazamethabenz-methyl_m CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 20 20 20 21 21 21 8 19 21 19 6 12 8 12 32 7 8 9 10 11 22 23 24 25 26 27 28 29 30 31 13 14 15 16 19 18 33 17 34 18 20 35 36 37 38 39 40 41 1.2105 1.3458 1.4413 1.2096 1.4754 1.2787 1.3821 1.4033 1.0091 1.5549 1.5423 1.5375 1.5359 1.5338 1.0963 1.0923 1.0896 1.0927 1.0931 1.0936 1.0929 1.0929 1.0935 1.0917 1.4783 1.4067 1.3978 1.3971 1.496 1.3896 1.0829 1.395 1.084 1.3994 1.5081 1.0851 1.0952 1.0925 1.0919 1.0907 1.0875 1.0915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 19 6 8 8 12 4 4 4 7 7 8 6 6 6 10 10 11 1 1 5 6 6 6 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 5 12 12 14 13 13 16 13 13 18 14 14 17 16 16 18 15 15 17 2 2 3 17 17 17 36 36 37 2 2 2 39 39 40 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 12 12 32 32 7 8 9 8 9 9 10 11 22 11 22 22 5 6 6 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 5 13 13 14 15 15 16 19 19 18 33 33 17 34 34 18 20 20 17 35 35 3 14 14 36 37 38 37 38 38 39 40 41 40 41 41 116.1974 107.3808 109.2856 124.1055 126.5258 111.5245 104.9448 109.2589 109.8485 112.9512 107.9469 111.4966 112.1819 105.2499 110.4546 108.0951 109.131 126.8463 129.2724 103.8801 109.9113 110.3674 110.1684 109.7824 108.6776 107.8912 111.9878 110.7034 110.2267 108.4267 107.4623 107.8865 110.5397 109.9329 112.3213 108.2712 108.2255 107.4134 114.4675 124.8649 120.5801 123.5982 117.7596 118.5556 119.8606 123.7023 116.3986 120.8857 118.4887 120.6201 121.6262 118.1073 120.2601 117.9532 120.9871 121.0428 121.0767 119.3548 119.5617 123.6711 111.8786 124.4267 110.6012 111.31 111.4542 107.4407 107.5926 108.2724 110.4225 105.3782 110.2401 110.8744 109.2959 110.5844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 21 21 19 19 19 12 12 12 6 6 12 12 32 32 8 8 32 32 4 4 4 8 8 8 9 9 9 4 4 7 7 9 9 4 4 4 7 7 7 8 8 8 6 6 6 11 11 11 22 22 22 6 6 6 10 10 10 22 22 22 4 4 5 5 12 12 15 15 12 12 14 14 13 13 19 19 13 13 16 16 13 13 33 33 14 14 34 34 16 16 20 20 16 16 16 18 18 18 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 21 21 21 6 6 6 12 12 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20 20 3 14 39 40 41 7 8 9 5 13 1 6 1 6 4 13 4 13 10 11 22 10 11 22 10 11 22 1 5 1 5 1 5 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 14 15 14 15 16 19 16 19 18 33 18 33 17 34 17 34 2 3 2 3 17 35 17 35 18 20 18 20 15 35 15 35 36 37 38 36 37 38 4.4351 -177.2653 -59.4503 -179.2352 61.4208 120.9335 2.0495 -113.487 -1.6532 -178.2551 -179.5101 0.8527 -2.6386 177.7241 0.4892 177.2508 -176.2871 0.4745 -59.117 65.368 -176.0773 56.8021 -178.7129 -60.1582 177.3742 -58.1408 60.414 178.6542 -1.7208 58.649 -121.726 -64.9034 114.7216 179.5262 -59.2456 59.7974 -55.7224 65.5058 -175.4512 65.9285 -172.8433 -53.8003 -57.7856 63.3471 -177.3671 176.7654 -62.1018 57.184 57.4343 178.567 -62.1472 -58.1339 -177.6066 62.855 66.9265 -52.5462 -172.0847 -174.3713 66.156 -53.3825 -137.6741 45.7645 45.9188 -130.6426 -174.2882 8.0519 2.2475 -175.4124 175.8957 -3.2553 -0.8436 -179.9946 -2.1069 178.8151 175.7197 -3.3583 35.9498 -145.7659 -141.7846 36.4998 -0.7743 -179.8203 178.3586 -0.6874 0.4871 -178.0366 179.5456 1.0218 0.9559 179.9999 179.4788 -1.4772 94.1859 -146.4521 -25.4613 -84.2921 35.07 156.0607 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00010 0.00155 0.00173 0.00224 0.00254 0.00299 0.00382 0.00551 0.00581 0.00745 0.01574 0.01687 0.01782 0.01885 0.01989 0.02050 0.02190 0.02254 0.02439 0.02534 0.02672 0.02906 0.03649 0.03718 0.04258 0.04369 0.04443 0.04567 0.04587 0.04605 0.04620 0.04782 0.04877 0.05626 0.05869 0.06430 0.06985 0.08257 0.08383 0.08410 0.09758 0.11364 0.11598 0.11922 0.12015 0.12162 0.12173 0.12356 0.12664 0.12701 0.13903 0.14153 0.14508 0.14553 0.14705 0.15109 0.15258 0.15523 0.16610 0.17989 0.18117 0.18344 0.18547 0.18641 0.18685 0.19066 0.19290 0.19728 0.19999 0.20396 0.20672 0.21793 0.23394 0.23907 0.24066 0.25684 0.26598 0.26629 0.28699 0.29143 0.30886 0.31149 0.32656 0.32842 0.32949 0.33098 0.33170 0.33251 0.33365 0.33440 0.33491 0.33550 0.33585 0.33720 0.33922 0.34169 0.34259 0.34329 0.34330 0.34769 0.34900 0.35137 0.35615 0.35909 0.36107 0.36811 0.39177 0.42078 0.44150 0.44988 0.46215 0.46913 0.49218 0.50691 0.62068 0.83316 0.84665 Angle between quadratic step and forces= 81.45 degrees. 1 2 0.00099251 0.00000099 0.00000092 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.28747 2.54316 2.72371 2.28577 2.78801 2.41636 2.61175 2.65177 1.90697 2.93840 2.91443 2.90544 2.90242 2.89845 2.07166 2.06418 2.05899 2.06483 2.06565 2.06658 2.06533 2.06523 2.06645 2.06308 2.79361 2.65824 2.64155 2.64021 2.82698 2.62599 2.04636 2.63615 2.04855 2.64441 2.84981 2.05049 2.06966 2.06456 2.06331 2.06114 2.05507 2.06259 2.02803 1.87415 1.90739 2.16605 2.20829 1.94647 1.83163 1.90693 1.91722 1.97137 1.88403 1.94598 1.95794 1.83696 1.92780 1.88662 1.90470 2.21389 2.25623 1.81305 1.91831 1.92628 1.92280 1.91606 1.89678 1.88306 1.95456 1.93214 1.92382 1.89240 1.87557 1.88297 1.92928 1.91869 1.96038 1.88969 1.88889 1.87472 1.99784 2.17930 2.10452 2.15720 2.05529 2.06919 2.09196 2.15901 2.03154 2.10985 2.06802 2.10522 2.12278 2.06136 2.09893 2.05867 2.11162 2.11260 2.11319 2.08313 2.08675 2.15847 1.95265 2.17166 1.93035 1.94273 1.94524 1.87519 1.87785 1.88971 1.92724 1.83920 1.92405 1.93512 1.90757 1.93006 0.07741 -3.09386 -1.03760 -3.12824 1.07199 2.11069 0.03577 -1.98072 -0.02885 -3.11114 -3.13304 0.01488 -0.04605 3.10187 0.00854 3.09361 -3.07679 0.00828 -1.03179 1.14089 -3.07313 0.99138 -3.11913 -1.04996 3.09576 -1.01475 1.05442 3.11810 -0.03003 1.02362 -2.12452 -1.13278 2.00227 3.13332 -1.03403 1.04366 -0.97254 1.14329 -3.06220 1.15067 -3.01668 -0.93899 -1.00855 1.10562 -3.09564 3.08514 -1.08388 0.99805 1.00242 3.11658 -1.08467 -1.01463 -3.09982 1.09703 1.16809 -0.91710 -3.00344 -3.04335 1.15464 -0.93170 -2.40287 0.79874 0.80143 -2.28014 -3.04190 0.14053 0.03923 -3.06152 3.06996 -0.05681 -0.01472 -3.14150 -0.03677 3.12091 3.06689 -0.05861 0.62744 -2.54409 -2.47461 0.63704 -0.01351 -3.13846 3.11295 -0.01200 0.00850 -3.10733 3.13366 0.01783 0.01668 3.14159 3.13250 -0.02578 1.64385 -2.55607 -0.44438 -1.47117 0.61209 2.72377 0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.885,1.527,1.5994;-.9521,2.1788,-.7472;-2.6526,2.5352,.6883;1.2986,-.6612,-.7472;.8113,.6731,1.0057;2.5626,-.0352,-.3144;3.6095,-1.1015,.1154;2.179,.8398,.8963;3.0752,.8939,-1.427;3.0879,-1.9686,1.2708;4.0533,-1.9834,-1.0585;.3711,-.2116,.0094;-1.0493,-.6148,-.0641;-2.1216,.2901,.0368;-1.3341,-1.9792,-.1702;-3.4338,-.188,.0768;-3.7197,-1.5496,-.0245;-2.6461,-2.4371,-.1586;-1.9543,1.7765,.0559;-5.1437,-2.0461,-.0237;-.6693,3.5921,-.7526;4.4704,-.5295,.4807;4.0073,1.3699,-1.1141;3.2388,.3313,-2.3456;2.338,1.6725,-1.6371;2.8173,-1.3682,2.1433;2.2095,-2.5406,.959;3.8561,-2.6788,1.587;3.1934,-2.4891,-1.5048;4.7551,-2.7452,-.7079;4.5563,-1.4108,-1.8402;.2464,1.0918,1.7296;-.5079,-2.6749,-.2477;-4.2373,.5332,.1746;-2.8387,-3.5018,-.2395;-5.5122,-2.1614,-1.0486;-5.2243,-3.0199,.4648;-5.8093,-1.3493,.4898;-1.5486,4.155,-1.0683;.1471,3.7201,-1.4595;-.3691,3.9209,.2439; 0.4774575 0.2194425 0.1691674 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= 582 RedAO= T EigKep= 1.25D-06 NBF= 582 NBsUse= 579 1.00D-06 EigRej= 5.18D-07 NBFU= 579 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= 600 599 600 600 600 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -957.270129787651 -957.270129788 1 9.532672082273e+02 -5.691606633447e+03 2.050616771630e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414838772 LenY= 1414474560 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12681 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= 800000000 NMat= 123 IRICut= 307 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.02% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 3.87D-14 1.00D-09 XBig12= 2.54D+02 6.88D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 3.87D-14 1.00D-09 XBig12= 5.96D+01 1.32D+00. 123 vectors produced by pass 2 Test12= 3.87D-14 1.00D-09 XBig12= 6.12D-01 1.04D-01. 123 vectors produced by pass 3 Test12= 3.87D-14 1.00D-09 XBig12= 2.70D-03 5.63D-03. 123 vectors produced by pass 4 Test12= 3.87D-14 1.00D-09 XBig12= 7.04D-06 2.59D-04. 105 vectors produced by pass 5 Test12= 3.87D-14 1.00D-09 XBig12= 1.15D-08 8.65D-06. 39 vectors produced by pass 6 Test12= 3.87D-14 1.00D-09 XBig12= 1.49D-11 5.23D-07. 3 vectors produced by pass 7 Test12= 3.87D-14 1.00D-09 XBig12= 1.98D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 762 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.774 13.500 220.557 -9.218 6.882 153.531 364.999 9.995 332.321 -17.848 27.210 247.494 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT80642.200S Mon Sep 9 07:25:34 2024 -19.18530 -19.12833 -19.10990 -14.36545 -14.30413 -10.32057 -10.28384 -10.26620 -10.23742 -10.21958 -10.21637 -10.21586 -10.20923 -10.19990 -10.19879 -10.19793 -10.18543 -10.18325 -10.16933 -10.15861 -10.15640 -1.12743 -1.06448 -1.03937 -1.00425 -0.89358 -0.89080 -0.82408 -0.80570 -0.78791 -0.75365 -0.74450 -0.72230 -0.68966 -0.67094 -0.65297 -0.63489 -0.61689 -0.60624 -0.58396 -0.56493 -0.54694 -0.51836 -0.51188 -0.50540 -0.49807 -0.48166 -0.47879 -0.46579 -0.45457 -0.45280 -0.44347 -0.44102 -0.43998 -0.43288 -0.41997 -0.41589 -0.40730 -0.39617 -0.39194 -0.38889 -0.38400 -0.38188 -0.37975 -0.37301 -0.37006 -0.35221 -0.34338 -0.33983 -0.33539 -0.32448 -0.31025 -0.30433 -0.27920 -0.27711 -0.25615 -0.25443 -0.07232 -0.04643 -0.01274 -0.00621 0.00170 0.00646 0.00891 0.01363 0.01810 0.02528 0.02711 0.03049 0.03527 0.03790 0.04170 0.04511 0.04817 0.05317 0.05751 0.06064 0.06386 0.06817 0.07438 0.07902 0.08178 0.08480 0.08696 0.08918 0.09112 0.09728 0.09900 0.10313 0.10777 0.11185 0.11757 0.12159 0.12238 0.12494 0.12811 0.13520 0.13689 0.14051 0.14374 0.14538 0.14793 0.14950 0.15490 0.15892 0.16026 0.16474 0.16862 0.17389 0.17598 0.17854 0.18461 0.18614 0.18852 0.19409 0.19449 0.19623 0.20031 0.20583 0.20650 0.20724 0.21070 0.21440 0.21533 0.21916 0.22099 0.22609 0.22960 0.23199 0.23653 0.23887 0.24369 0.24489 0.24841 0.25096 0.25284 0.25770 0.26368 0.26537 0.26690 0.26891 0.27159 0.27260 0.27551 0.27842 0.28061 0.29180 0.29297 0.29488 0.29988 0.30244 0.30607 0.31133 0.31349 0.31829 0.31892 0.32505 0.32919 0.33361 0.33875 0.34181 0.34464 0.35072 0.35410 0.35622 0.35769 0.36650 0.37480 0.37790 0.38204 0.38387 0.39259 0.39975 0.40701 0.41326 0.42152 0.42388 0.42692 0.43406 0.43650 0.43871 0.45490 0.45615 0.46232 0.47072 0.48588 0.49583 0.50163 0.50428 0.50568 0.51438 0.52373 0.52890 0.53703 0.54381 0.54626 0.54743 0.55935 0.56152 0.56722 0.57207 0.58492 0.58986 0.59550 0.59904 0.60316 0.61522 0.62684 0.63259 0.63556 0.64209 0.64406 0.64510 0.65255 0.65845 0.66259 0.66601 0.67128 0.67580 0.68059 0.68179 0.68579 0.68945 0.69984 0.70168 0.70944 0.71092 0.71280 0.71783 0.72115 0.73197 0.73561 0.74004 0.74391 0.74948 0.75954 0.76409 0.77073 0.77398 0.78063 0.79113 0.79716 0.82142 0.82899 0.83577 0.84446 0.84517 0.85685 0.86004 0.86624 0.88201 0.88673 0.89563 0.91415 0.92496 0.93215 0.94060 0.95224 0.95712 0.96693 0.97679 0.98690 0.98906 0.99799 1.01027 1.01395 1.03063 1.03540 1.04070 1.05307 1.06029 1.06748 1.07603 1.08960 1.09368 1.11635 1.11872 1.12834 1.14321 1.16102 1.16668 1.17941 1.19108 1.19542 1.20240 1.21720 1.22209 1.22585 1.24842 1.26232 1.26735 1.28025 1.28704 1.30440 1.31141 1.32935 1.33340 1.34281 1.34997 1.36194 1.36916 1.38464 1.39296 1.41239 1.43473 1.44185 1.45029 1.45813 1.46683 1.47421 1.48202 1.48859 1.50136 1.50229 1.50870 1.51328 1.52713 1.53287 1.53870 1.54945 1.55206 1.55430 1.56467 1.56807 1.57121 1.58032 1.58502 1.58679 1.59334 1.60050 1.61300 1.62175 1.62907 1.64315 1.65063 1.66046 1.66442 1.66624 1.67675 1.68493 1.68861 1.69887 1.70575 1.70742 1.71166 1.73305 1.73818 1.75151 1.76101 1.76780 1.77522 1.78445 1.79073 1.79644 1.80586 1.81361 1.81767 1.83049 1.83567 1.85487 1.85598 1.86610 1.87557 1.88124 1.90079 1.91336 1.92411 1.93526 1.95469 1.95881 1.96708 1.97805 1.98616 1.99295 2.00951 2.01362 2.02197 2.04351 2.05041 2.05409 2.06494 2.07699 2.09344 2.09619 2.11598 2.12974 2.14161 2.15858 2.16598 2.18325 2.19248 2.20691 2.21449 2.22576 2.26352 2.27225 2.29099 2.30846 2.31138 2.32166 2.33484 2.35542 2.37325 2.38964 2.40068 2.41268 2.41660 2.42873 2.43113 2.43380 2.45110 2.48222 2.50314 2.51344 2.51626 2.52292 2.52551 2.52917 2.53807 2.54769 2.55056 2.56429 2.56648 2.57701 2.58789 2.59126 2.60252 2.60531 2.61500 2.62774 2.63996 2.64530 2.65128 2.66813 2.68215 2.69573 2.70763 2.70885 2.71548 2.72438 2.73065 2.74002 2.76354 2.78859 2.79064 2.79610 2.80676 2.81747 2.83177 2.83256 2.84327 2.85027 2.86458 2.86904 2.88492 2.89147 2.89626 2.90822 2.91155 2.91813 2.93830 2.94469 2.95676 2.96675 2.99456 3.00719 3.01475 3.01808 3.04105 3.05354 3.06605 3.08371 3.09670 3.11570 3.13912 3.16166 3.18155 3.20291 3.20924 3.23686 3.24047 3.24860 3.29608 3.34487 3.35469 3.37067 3.39074 3.39912 3.45431 3.49786 3.51936 3.54138 3.56582 3.58769 3.60443 3.64194 3.66071 3.68281 3.74870 3.77408 3.78531 3.79085 3.80027 3.81144 3.81299 3.81795 3.82353 3.85136 3.85486 3.85906 3.97678 3.98867 4.03346 4.04089 4.06234 4.10075 4.11901 4.16191 4.19852 4.24181 4.29768 4.32089 4.34446 4.35588 4.58225 4.80271 4.83950 4.89243 5.07131 5.10044 5.13852 5.18688 5.22118 5.29610 5.40867 5.62144 5.81296 5.85949 23.58067 23.79473 23.84047 23.84326 23.90169 23.91148 23.91875 23.93129 23.94413 23.96396 23.97629 23.99018 24.00907 24.04452 24.07809 24.15962 35.57814 35.73924 49.89050 50.00815 50.06576 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.335133 0.035266 -0.228340 0.143641 -0.081624 0.665284 -0.118565 -0.190557 -0.279657 -0.420443 -0.626574 -0.604793 0.794155 0.019861 -0.285472 -0.111904 0.195406 -0.831171 -0.355051 -0.427026 -0.147081 0.164166 0.167398 0.160476 0.143240 0.142910 0.140043 0.143608 0.162433 0.138898 0.138490 0.303446 0.151473 0.140708 0.131065 0.176773 0.147220 0.149770 0.166222 0.156888 0.164553 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N C C C C C C C C C C C C C C C C -0.335133 0.035266 -0.228340 0.143641 0.221822 0.665284 0.045601 -0.190557 0.191457 0.006117 -0.186754 -0.604793 0.794155 0.019861 -0.133999 0.028804 0.195406 -0.700106 -0.355051 0.046737 0.340582 -0.00000 -9.71029455e-01 -7.49701283e-01 -5.66044242e-01 2.69773785e+02 1.34995828e+01 2.20557043e+02 -9.21771673e+00 6.88236643e+00 1.53530506e+02 -5.7111 -2.0783 -0.0007 -0.0004 0.0004 0.7345 20.9475 32.6772 38.2577 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9338 32.6680 38.2562 44.5035 65.7311 69.2482 80.7587 103.5037 122.1100 131.3999 155.4920 183.8948 206.9735 213.4976 224.9946 227.5809 237.3920 245.1608 285.1483 295.2216 322.4831 329.0874 346.1805 368.8377 383.7878 391.3910 418.7751 446.5770 504.3586 513.6658 536.8728 568.5771 599.6712 616.9797 650.1794 688.0229 710.3056 732.1852 752.4824 773.5217 797.6628 807.9323 850.9469 862.6312 883.9217 914.6697 926.4153 944.4404 950.3059 963.1668 972.5655 991.5196 996.3829 1029.5344 1058.1938 1062.8113 1067.6045 1101.1118 1123.0183 1138.9502 1171.1366 1171.9317 1172.5915 1197.3826 1206.6221 1221.8928 1225.6929 1264.3308 1269.4694 1294.4188 1313.8542 1330.2726 1351.4444 1360.3468 1401.1765 1407.7057 1416.5895 1419.5467 1423.4691 1441.6048 1470.6849 1482.4637 1485.5228 1491.5213 1492.1201 1493.7259 1495.1518 1495.4109 1506.4025 1510.5930 1522.0302 1528.7244 1597.6578 1649.0278 1679.3632 1766.1260 1805.2135 3022.9212 3023.1207 3025.0173 3030.5198 3037.9004 3046.5050 3079.1722 3087.8237 3092.7018 3093.2114 3102.6229 3105.8534 3106.0092 3121.3014 3130.9076 3157.8290 3163.3915 3180.2802 3196.3978 3628.3461 4.7871 3.9475 1.0792 3.8504 3.4255 3.0362 3.5560 3.1725 2.6959 1.5182 4.7625 3.8584 3.8011 1.8605 1.7347 1.4788 4.4800 1.0818 3.4578 2.6838 3.7763 3.5214 3.0900 3.9401 3.1950 4.4805 2.9094 2.7817 1.5549 3.2456 3.0940 3.6122 4.1845 4.6800 4.4293 6.7679 5.2712 4.7812 5.2832 6.1875 5.2115 5.4683 1.4479 2.8616 3.4284 3.0698 1.5349 1.2148 2.7452 2.3135 1.4663 1.3614 3.3429 1.7410 2.1952 1.6520 2.0648 2.4570 2.5569 2.6506 1.4478 1.3456 3.0957 2.0346 1.6159 2.8332 2.8140 4.2169 2.2632 3.1750 1.6866 7.5438 1.4077 1.3371 1.2355 1.2283 1.3618 2.1568 1.2137 2.6662 1.2101 1.0441 1.0541 1.0755 1.0425 1.0753 1.0516 1.1148 1.0438 1.0550 1.0585 2.9979 5.9788 5.8965 10.6569 11.6848 10.9852 1.0400 1.0780 1.0395 1.0356 1.0354 1.0299 1.0959 1.1016 1.1015 1.1014 1.1025 1.1016 1.1027 1.1070 1.1017 1.1066 1.0896 1.0909 1.0934 1.0803 0.0012 0.0025 0.0009 0.0045 0.0087 0.0086 0.0137 0.0200 0.0237 0.0154 0.0678 0.0769 0.0959 0.0500 0.0517 0.0451 0.1488 0.0383 0.1657 0.1378 0.2314 0.2247 0.2182 0.3158 0.2773 0.4044 0.3006 0.3268 0.2330 0.5046 0.5254 0.6880 0.8866 1.0496 1.1032 1.8876 1.5669 1.5102 1.7626 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imazamethabenz-methyl_m CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 603 A 582 A 582 916 603 77 77 1730.4978984879 41 41 41 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 -0.0453746859 0.000000 4.544771 0.000000 5.701885 2.253717 0.000000 3.579296 3.623748 5.281083 0.000000 2.319883 2.906848 3.945503 2.256212 0.000000 2.491438 4.176390 5.900030 1.475352 2.304636 0.000000 3.104272 5.684445 7.264125 2.505569 3.430972 1.554935 0.000000 1.210475 3.781226 5.124595 2.393487 1.382079 1.542252 2.534727 0.000000 3.097700 4.281682 6.322679 2.457011 3.330487 1.537490 2.578021 2.490726 0.000000 3.516929 6.131476 7.319589 2.997172 3.497341 2.554821 1.535897 2.975476 3.933518 0.000000 4.555427 6.517289 8.272722 3.071371 4.672054 2.563439 1.533795 3.912067 3.061245 2.521511 0.000000 3.445413 2.835027 4.141046 1.278684 1.403255 2.222335 3.360142 2.271641 3.255491 3.472633 4.223586 0.000000 4.778472 2.877539 3.613757 2.445733 2.503053 3.666649 4.687582 3.668766 4.598444 4.553139 5.375746 1.478317 0.000000 5.388666 2.355742 2.397296 3.635585 3.112468 4.708549 5.898109 4.419881 5.432712 5.810564 6.670656 2.542763 1.406682 0.000000 5.764243 4.215200 4.780721 3.000275 3.608389 4.357103 5.029031 4.628795 5.410849 4.650872 5.460219 2.462591 1.397847 2.410929 0.000000 6.722113 3.526898 2.898237 4.826885 4.430050 6.011052 7.102372 5.764595 6.767526 6.865007 7.782632 3.805512 2.426479 1.397140 2.770953 0.000000 7.464919 4.699171 4.281607 5.147348 5.150910 6.468717 7.344192 6.430465 7.355875 6.942367 7.853495 4.304130 2.829541 2.437623 2.428322 1.394989 0.000000 7.028369 4.951966 5.043864 4.365911 4.794004 5.737905 6.402423 5.927182 6.740792 5.927989 6.774828 3.752876 2.424715 2.783973 1.389613 2.394638 1.399361 0.000000 5.085640 1.345784 1.209580 4.143584 3.125481 4.880765 6.264396 4.320608 5.317373 6.397327 7.174295 3.059785 2.559691 1.495975 3.813329 2.459370 3.766431 4.275389 0.000000 8.936540 5.995140 5.263127 6.629084 6.626898 7.969593 8.805071 7.924354 8.841011 8.333079 9.255260 5.811936 4.337507 3.820246 3.812947 2.527134 1.508055 2.531586 4.979021 0.000000 4.735945 1.441327 2.669601 4.686479 3.715445 4.877908 6.410237 4.290266 4.664352 7.009401 7.313136 4.016353 4.279760 3.692644 5.640976 4.755949 6.022590 6.372684 2.366684 7.234644 0.000000 2.827441 6.184385 7.757101 3.403679 3.887249 2.125177 1.096273 2.701562 2.758960 2.146330 2.157885 4.138570 5.547188 6.657544 6.018123 7.921866 8.268824 7.395404 6.839254 9.746018 6.702607 0.000000 2.940522 5.038298 6.997131 3.405403 3.897821 2.168166 2.788901 2.768598 1.092317 4.204638 3.354071 4.121355 5.532678 6.328765 6.374822 7.695088 8.331657 7.724863 6.088883 9.828409 5.190228 2.523029 0.000000 4.137332 4.851034 6.983608 2.702634 4.152210 2.171892 2.871680 3.448389 1.089570 4.288426 2.770818 3.750341 4.948575 5.866147 5.566234 7.117699 7.572729 6.861437 5.901262 9.017177 5.333276 3.200829 1.784919 0.000000 3.285549 3.445755 5.572933 2.705296 3.211551 2.171685 3.518993 2.671435 1.092661 4.719780 4.079556 3.182772 4.379519 4.959951 5.382563 6.301789 7.048279 6.626940 4.615306 8.509213 3.675672 3.725737 1.775248 1.764245 0.000000 2.946680 5.928264 6.875511 3.340775 3.079700 2.807504 2.193404 2.614880 4.234438 1.093097 3.486745 3.445987 4.515592 5.619528 4.791597 6.688712 6.889424 6.024068 6.083950 8.278411 6.719109 2.490066 4.418557 4.818249 4.875121 0.000000 4.172831 5.931282 7.034024 2.696844 3.505010 2.832566 2.177733 3.381128 4.270661 1.093588 2.789318 3.115432 3.921166 5.255634 3.761337 6.177403 6.091407 4.983658 6.065570 7.435052 6.987645 3.063473 4.777233 4.497479 4.950451 1.773840 0.000000 4.316536 7.222436 8.387862 4.007430 4.565468 3.503883 2.171216 3.958572 4.739000 1.092923 2.742425 4.552035 5.572165 6.851973 5.524056 7.850291 7.827166 6.736748 7.480310 9.164627 8.079391 2.494133 4.869378 4.990625 5.624356 1.762479 1.767651 0.000000 5.085246 6.288739 8.014262 2.739547 4.687848 2.799316 2.173279 4.227890 3.385942 2.825932 1.092872 3.930043 4.856845 6.192668 4.747612 7.191402 7.131968 5.992914 6.865137 8.479207 7.243354 3.067949 3.963186 2.943331 4.250673 3.834822 2.653427 3.167624 0.000000 5.203151 7.537898 9.203593 4.036313 5.493141 3.508003 2.166080 4.697013 4.072122 2.701542 1.093516 5.114067 6.216470 7.553574 6.160770 8.614733 8.585999 7.427998 8.126873 9.947034 8.341878 2.530394 4.202198 3.800717 5.120757 3.712234 3.049674 2.465604 1.771863 0.000000 4.822292 6.665004 8.598361 3.516921 5.144547 2.862691 2.194622 4.266714 2.770542 3.485107 1.091737 4.730250 5.933855 7.142117 6.148914 8.307309 8.473947 7.466961 7.492800 9.889003 7.315584 2.484033 2.925943 2.241810 3.803806 4.346721 3.823508 3.720706 1.769909 1.761309 0.000000 2.677434 2.958461 3.401757 3.211584 1.009127 3.288236 4.327378 2.119561 4.243238 4.201199 5.632222 2.161735 2.794388 3.019183 3.941827 4.232396 5.077749 4.938047 2.848383 6.478671 3.640227 4.693639 4.723064 5.112686 4.005768 3.582146 4.200221 5.221798 5.654000 6.402483 6.130306 0.000000 5.707848 4.899459 5.711451 2.750955 3.810530 4.049671 4.422637 4.569499 5.192848 3.966618 4.684029 2.627964 2.137907 3.387595 1.082885 3.853701 3.410569 2.153270 4.690346 4.683624 6.289307 5.469565 6.123509 5.241723 5.378602 4.298919 2.976301 4.733930 3.913336 5.283554 5.457058 4.320414 0.000000 7.331105 3.788114 2.604487 5.737814 5.118490 6.841060 8.015440 6.463967 7.494536 7.817823 8.751427 4.671047 3.396755 2.134070 3.854756 1.084047 2.155286 3.385997 2.602300 2.741035 4.790321 8.777623 8.386481 7.892039 6.914810 7.566874 7.185042 8.821230 8.195675 9.611958 9.228475 4.778456 4.937428 0.000000 7.837832 6.007171 6.110747 5.044217 5.683565 6.418439 6.889537 6.731703 7.463720 6.305188 7.104651 4.603228 3.401084 3.868988 2.141664 3.381722 2.152633 1.085070 5.360088 2.734777 7.435924 7.923096 8.447816 7.487606 7.451536 6.497642 5.276772 6.988038 6.245999 7.645755 7.849826 5.873325 2.473157 4.290547 0.000000 9.546163 6.302519 5.766470 6.980574 7.227810 8.382181 9.256479 8.481908 9.122592 8.909398 9.567157 6.287554 4.824744 4.322492 4.273262 3.079080 2.153146 3.013704 5.420846 1.095219 7.526186 10.230014 10.153517 9.191057 8.756174 8.955259 7.987408 9.745659 8.723671 10.289516 10.127357 7.173745 5.093917 3.222137 3.098242 0.000000 9.366115 6.837193 6.125640 7.041421 7.096499 8.375657 9.046459 8.360151 9.369103 8.417093 9.458851 6.277125 4.847177 4.557014 4.076742 3.372939 2.159938 2.715790 5.819484 1.092518 8.120915 10.009501 10.343403 9.526489 9.144739 8.379308 7.465662 9.155838 8.661369 10.051883 10.176567 6.959519 4.782435 3.699064 2.533702 1.763620 0.000000 9.224712 6.129379 5.009343 7.247476 6.941802 8.512420 9.429432 8.292701 9.361662 8.952782 10.003499 6.302492 4.848035 4.061009 4.567173 2.676230 2.161222 3.407208 4.981953 1.091856 7.237428 10.312302 10.311683 9.629746 8.946136 8.783580 8.120363 9.817845 9.291150 10.723311 10.624362 6.645841 5.514140 2.472703 3.740281 1.764801 1.770244 0.000000 5.803358 2.089063 2.632146 5.604047 4.689807 5.918392 7.459049 5.361380 5.669454 8.029093 8.310265 4.890157 4.899855 4.060444 6.203315 4.870980 6.192346 6.744418 2.661848 7.243545 1.090709 7.782791 6.214953 6.258724 4.646654 7.738217 7.941305 9.108308 8.174356 9.353000 8.297146 4.520307 6.957236 4.678828 7.808849 7.457023 8.206165 7.132922 0.000000 4.654282 2.022721 3.722311 4.585744 3.975292 4.609531 6.141354 4.239611 4.069648 6.961618 6.924479 4.203129 4.708496 4.376195 6.028154 5.518697 6.691838 6.885123 3.238824 7.956286 1.087495 6.365088 4.532451 4.672029 3.003967 6.782363 7.021344 7.998962 6.916299 7.974844 6.775779 4.133794 6.541614 5.661242 7.909447 8.172392 8.830818 8.060846 1.793762 0.000000 4.261119 2.087399 2.707757 4.975882 3.538671 4.955535 6.408634 4.051119 4.880371 6.905916 7.490958 4.204829 4.596776 4.036959 5.992851 5.128638 6.420637 6.765383 2.673304 7.646757 1.091474 6.579005 5.244429 5.710369 3.990193 6.460274 6.993727 7.950619 7.539031 8.461706 7.551808 3.254240 6.615519 5.142408 7.837693 8.069453 8.473333 7.578327 1.779815 1.791259 0.000000 C16H20N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.885,1.527,1.5994;-.9521,2.1788,-.7472;-2.6526,2.5352,.6883;1.2986,-.6612,-.7472;.8113,.6731,1.0057;2.5626,-.0352,-.3144;3.6095,-1.1015,.1154;2.179,.8398,.8963;3.0752,.8939,-1.427;3.0879,-1.9686,1.2708;4.0533,-1.9834,-1.0585;.3711,-.2116,.0094;-1.0493,-.6148,-.0641;-2.1216,.2901,.0368;-1.3341,-1.9792,-.1702;-3.4338,-.188,.0768;-3.7197,-1.5496,-.0245;-2.6461,-2.4371,-.1586;-1.9543,1.7765,.0559;-5.1437,-2.0461,-.0237;-.6693,3.5921,-.7526;4.4704,-.5295,.4807;4.0073,1.3699,-1.1141;3.2388,.3313,-2.3456;2.338,1.6725,-1.6371;2.8173,-1.3682,2.1433;2.2095,-2.5406,.959;3.8561,-2.6788,1.587;3.1934,-2.4891,-1.5048;4.7551,-2.7452,-.7079;4.5563,-1.4108,-1.8402;.2464,1.0918,1.7296;-.5079,-2.6749,-.2477;-4.2373,.5332,.1746;-2.8387,-3.5018,-.2395;-5.5122,-2.1614,-1.0486;-5.2243,-3.0199,.4648;-5.8093,-1.3493,.4898;-1.5486,4.155,-1.0683;.1471,3.7201,-1.4595;-.3691,3.9209,.2439; 0.4774575 0.2194425 0.1691674 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= 582 RedAO= T EigKep= 1.25D-06 NBF= 582 NBsUse= 579 1.00D-06 EigRej= 5.18D-07 NBFU= 579 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= 600 599 600 600 600 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -957.270129787627 -957.270129788 1 9.532672077137e+02 -5.691606634901e+03 2.050616773597e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414838772 LenY= 1414474560 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. PT504.500S Mon Sep 9 07:26:38 2024 -19.18530 -19.12833 -19.10990 -14.36545 -14.30413 -10.32057 -10.28384 -10.26620 -10.23742 -10.21958 -10.21637 -10.21586 -10.20923 -10.19990 -10.19879 -10.19793 -10.18543 -10.18325 -10.16933 -10.15861 -10.15640 -1.12743 -1.06448 -1.03937 -1.00425 -0.89358 -0.89080 -0.82408 -0.80570 -0.78791 -0.75365 -0.74450 -0.72230 -0.68966 -0.67094 -0.65297 -0.63489 -0.61689 -0.60624 -0.58396 -0.56493 -0.54694 -0.51836 -0.51188 -0.50540 -0.49807 -0.48166 -0.47879 -0.46579 -0.45457 -0.45280 -0.44347 -0.44102 -0.43998 -0.43288 -0.41997 -0.41589 -0.40730 -0.39617 -0.39194 -0.38889 -0.38400 -0.38188 -0.37975 -0.37301 -0.37006 -0.35221 -0.34338 -0.33983 -0.33539 -0.32448 -0.31025 -0.30433 -0.27920 -0.27711 -0.25615 -0.25443 -0.07232 -0.04643 -0.01274 -0.00621 0.00170 0.00646 0.00891 0.01363 0.01810 0.02528 0.02711 0.03049 0.03527 0.03790 0.04170 0.04511 0.04817 0.05317 0.05751 0.06064 0.06386 0.06817 0.07438 0.07902 0.08178 0.08480 0.08696 0.08918 0.09112 0.09728 0.09900 0.10313 0.10777 0.11185 0.11757 0.12159 0.12238 0.12494 0.12811 0.13520 0.13689 0.14051 0.14374 0.14538 0.14793 0.14950 0.15490 0.15892 0.16026 0.16474 0.16862 0.17389 0.17598 0.17854 0.18461 0.18614 0.18852 0.19409 0.19449 0.19623 0.20031 0.20583 0.20650 0.20724 0.21070 0.21440 0.21533 0.21916 0.22099 0.22609 0.22960 0.23199 0.23653 0.23887 0.24369 0.24489 0.24841 0.25096 0.25284 0.25770 0.26368 0.26537 0.26690 0.26891 0.27159 0.27260 0.27551 0.27842 0.28061 0.29180 0.29297 0.29488 0.29988 0.30244 0.30607 0.31133 0.31349 0.31829 0.31892 0.32505 0.32919 0.33361 0.33875 0.34181 0.34464 0.35072 0.35410 0.35622 0.35769 0.36650 0.37480 0.37790 0.38204 0.38387 0.39259 0.39975 0.40701 0.41326 0.42152 0.42388 0.42692 0.43406 0.43650 0.43871 0.45490 0.45615 0.46232 0.47072 0.48588 0.49583 0.50163 0.50428 0.50568 0.51438 0.52373 0.52890 0.53703 0.54381 0.54626 0.54743 0.55935 0.56152 0.56722 0.57207 0.58492 0.58986 0.59550 0.59904 0.60316 0.61522 0.62684 0.63259 0.63556 0.64209 0.64406 0.64510 0.65255 0.65845 0.66259 0.66601 0.67128 0.67580 0.68059 0.68179 0.68579 0.68945 0.69984 0.70168 0.70944 0.71092 0.71280 0.71783 0.72115 0.73197 0.73561 0.74004 0.74391 0.74948 0.75954 0.76409 0.77073 0.77398 0.78063 0.79113 0.79716 0.82142 0.82899 0.83577 0.84446 0.84517 0.85685 0.86004 0.86624 0.88201 0.88673 0.89563 0.91415 0.92496 0.93215 0.94060 0.95224 0.95712 0.96693 0.97679 0.98690 0.98906 0.99799 1.01027 1.01395 1.03063 1.03540 1.04070 1.05307 1.06029 1.06748 1.07603 1.08960 1.09368 1.11635 1.11872 1.12834 1.14321 1.16102 1.16668 1.17941 1.19108 1.19542 1.20240 1.21720 1.22209 1.22585 1.24842 1.26232 1.26735 1.28025 1.28704 1.30440 1.31141 1.32935 1.33340 1.34281 1.34997 1.36194 1.36916 1.38464 1.39296 1.41239 1.43473 1.44185 1.45029 1.45813 1.46683 1.47421 1.48202 1.48859 1.50136 1.50229 1.50870 1.51328 1.52713 1.53287 1.53870 1.54945 1.55206 1.55430 1.56467 1.56807 1.57121 1.58032 1.58502 1.58679 1.59334 1.60050 1.61300 1.62175 1.62907 1.64315 1.65063 1.66046 1.66442 1.66624 1.67675 1.68493 1.68861 1.69887 1.70575 1.70742 1.71166 1.73305 1.73818 1.75151 1.76101 1.76780 1.77522 1.78445 1.79073 1.79644 1.80586 1.81361 1.81767 1.83049 1.83567 1.85487 1.85598 1.86610 1.87557 1.88124 1.90079 1.91336 1.92411 1.93526 1.95469 1.95881 1.96708 1.97805 1.98616 1.99295 2.00951 2.01362 2.02197 2.04351 2.05041 2.05409 2.06494 2.07699 2.09344 2.09619 2.11598 2.12974 2.14161 2.15858 2.16598 2.18325 2.19248 2.20691 2.21449 2.22576 2.26352 2.27225 2.29099 2.30846 2.31138 2.32166 2.33484 2.35542 2.37325 2.38964 2.40068 2.41268 2.41660 2.42873 2.43113 2.43380 2.45110 2.48222 2.50314 2.51344 2.51626 2.52292 2.52551 2.52917 2.53807 2.54769 2.55056 2.56429 2.56648 2.57701 2.58789 2.59126 2.60252 2.60531 2.61500 2.62774 2.63996 2.64530 2.65128 2.66813 2.68215 2.69573 2.70763 2.70885 2.71548 2.72438 2.73065 2.74002 2.76354 2.78859 2.79064 2.79610 2.80676 2.81747 2.83177 2.83256 2.84327 2.85027 2.86458 2.86904 2.88492 2.89147 2.89626 2.90822 2.91155 2.91813 2.93830 2.94469 2.95676 2.96675 2.99456 3.00719 3.01475 3.01808 3.04105 3.05354 3.06605 3.08371 3.09670 3.11570 3.13912 3.16166 3.18155 3.20291 3.20924 3.23686 3.24047 3.24860 3.29608 3.34487 3.35469 3.37067 3.39074 3.39912 3.45431 3.49786 3.51936 3.54138 3.56582 3.58769 3.60443 3.64194 3.66071 3.68281 3.74870 3.77408 3.78531 3.79085 3.80027 3.81144 3.81299 3.81795 3.82353 3.85136 3.85486 3.85906 3.97678 3.98867 4.03346 4.04089 4.06234 4.10075 4.11901 4.16191 4.19852 4.24181 4.29768 4.32089 4.34446 4.35588 4.58225 4.80271 4.83950 4.89243 5.07131 5.10044 5.13852 5.18688 5.22118 5.29610 5.40867 5.62144 5.81296 5.85949 23.58067 23.79473 23.84047 23.84326 23.90169 23.91148 23.91875 23.93129 23.94413 23.96396 23.97629 23.99018 24.00907 24.04452 24.07809 24.15962 35.57814 35.73924 49.89050 50.00815 50.06576 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.335134 0.035266 -0.228340 0.143642 -0.081625 0.665284 -0.118565 -0.190557 -0.279657 -0.420444 -0.626574 -0.604794 0.794156 0.019861 -0.285473 -0.111903 0.195406 -0.831172 -0.355051 -0.427026 -0.147081 0.164166 0.167398 0.160476 0.143240 0.142910 0.140043 0.143608 0.162433 0.138898 0.138490 0.303446 0.151474 0.140708 0.131065 0.176773 0.147220 0.149770 0.166222 0.156888 0.164553 -0.00000 -2.4681 -1.9056 -1.4388 3.4341 -123.1710 -119.4787 -131.8112 4.8154 -2.9745 -9.0105 1.6493 5.3416 -6.9909 4.8154 -2.9745 -9.0105 -54.1446 27.0285 2.4733 -11.5210 -57.3514 -34.8050 -5.6069 9.9396 -22.9356 -8.5359 -5689.1054 -2311.5500 -663.5605 61.5571 -28.8159 56.7962 -68.5813 -10.7155 -7.6142 -1441.2074 -1161.7635 -542.8052 -81.8897 23.0488 -22.9154 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 ALCAMI 2024-09-09T00:00:00.000 0 Wavefunction imazamethabenz-methyl_m CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-957.2701298 RMSD=7.604e-09 Dipole=0.9327405,-0.952284,0.2202571 Quadrupole=0.9410767,-1.9915704,1.0504936,-2.4932801,-3.0776796,8.1280124 PG=C01 [X(C16H20N2O3)] 0 -2.8320971723 2.1188180575 -0.8400997287 0 1.0133950848 1.6401492812 1.5343501775 0 2.7381663707 2.4513287782 0.3316895756 0 -1.361152571 -0.8758295312 0.4559600416 0 -0.8026332954 1.0116960259 -0.6466714268 0 -2.5929400853 -0.0763845736 0.3136557146 0 -3.6830470055 -0.8453727599 -0.4851850501 0 -2.1622489676 1.1823507141 -0.4664926184 0 -3.0717895903 0.3693485495 1.705022675 0 -3.1922049074 -1.2177072599 -1.8921040638 0 -4.1739615745 -2.0934623354 0.2589942442 0 -0.4091585276 -0.2087178178 -0.0766779133 0 0.9913537062 -0.6704494801 -0.1805482204 0 2.1034126531 0.1548861764 0.0662296742 0 1.2145807955 -1.9800165141 -0.6154950195 0 3.39336794 -0.3269116529 -0.1701754858 0 3.6178432209 -1.6321266171 -0.6083738099 0 2.5049943604 -2.454247219 -0.8178854824 0 2.0024290068 1.5379236356 0.627433792 0 5.0183561414 -2.1510296126 -0.8170232347 0 0.7935015937 2.9513546762 2.0909566232 0 -4.5151119638 -0.1394173842 -0.5905896836 0 -3.979503302 0.9697163729 1.6113682721 0 -3.266747607 -0.4980975263 2.3348571306 0 -2.3022403654 0.9723309993 2.192992585 0 -2.8890200816 -0.3381042144 -2.4658973932 0 -2.3423671554 -1.9036943328 -1.836130471 0 -3.988910991 -1.7151833774 -2.4509051342 0 -3.3405342467 -2.7697900336 0.4647854729 0 -4.9063600939 -2.6279953712 -0.3522708086 0 -4.6565520561 -1.8479485562 1.2070017483 0 -0.2145532987 1.653456358 -1.1572024929 0 0.357725274 -2.6143989067 -0.805225677 0 4.2287454621 0.339754308 0.0110963206 0 2.6495092731 -3.4742228139 -1.1586831994 0 5.374033418 -2.6712094999 0.0787506662 0 5.0591768932 -2.8613712761 -1.6460857247 0 5.7178419728 -1.33935324 -1.026906005 0 1.6946254826 3.3085830769 2.5909658132 0 -0.0214328663 2.8303669886 2.8008074357 0 0.5153280129 3.6540656313 1.3034712292 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C16H20N2O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8321,2.1188,-.8401;1.0134,1.6401,1.5344;2.7382,2.4513,.3317;-1.3612,-.8758,.456;-.8026,1.0117,-.6467;-2.5929,-.0764,.3137;-3.683,-.8454,-.4852;-2.1622,1.1824,-.4665;-3.0718,.3693,1.705;-3.1922,-1.2177,-1.8921;-4.174,-2.0935,.259;-.4092,-.2087,-.0767;.9914,-.6704,-.1805;2.1034,.1549,.0662;1.2146,-1.98,-.6155;3.3934,-.3269,-.1702;3.6178,-1.6321,-.6084;2.505,-2.4542,-.8179;2.0024,1.5379,.6274;5.0184,-2.151,-.817;.7935,2.9514,2.091;-4.5151,-.1394,-.5906;-3.9795,.9697,1.6114;-3.2667,-.4981,2.3349;-2.3022,.9723,2.193;-2.889,-.3381,-2.4659;-2.3424,-1.9037,-1.8361;-3.9889,-1.7152,-2.4509;-3.3405,-2.7698,.4648;-4.9064,-2.628,-.3523;-4.6566,-1.8479,1.207;-.2146,1.6535,-1.1572;.3577,-2.6144,-.8052;4.2287,.3398,.0111;2.6495,-3.4742,-1.1587;5.374,-2.6712,.0788;5.0592,-2.8614,-1.6461;5.7178,-1.3394,-1.0269;1.6946,3.3086,2.591;-.0214,2.8304,2.8008;.5153,3.6541,1.3035; 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 imazamethabenz-methyl_m CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 603 A 582 A 582 916 603 77 77 1730.4978984879 41 41 41 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 -0.0453746859 0.000000 4.544771 0.000000 5.701885 2.253717 0.000000 3.579296 3.623748 5.281083 0.000000 2.319883 2.906848 3.945503 2.256212 0.000000 2.491438 4.176390 5.900030 1.475352 2.304636 0.000000 3.104272 5.684445 7.264125 2.505569 3.430972 1.554935 0.000000 1.210475 3.781226 5.124595 2.393487 1.382079 1.542252 2.534727 0.000000 3.097700 4.281682 6.322679 2.457011 3.330487 1.537490 2.578021 2.490726 0.000000 3.516929 6.131476 7.319589 2.997172 3.497341 2.554821 1.535897 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4.051119 4.880371 6.905916 7.490958 4.204829 4.596776 4.036959 5.992851 5.128638 6.420637 6.765383 2.673304 7.646757 1.091474 6.579005 5.244429 5.710369 3.990193 6.460274 6.993727 7.950619 7.539031 8.461706 7.551808 3.254240 6.615519 5.142408 7.837693 8.069453 8.473333 7.578327 1.779815 1.791259 0.000000 C16H20N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.885,1.527,1.5994;-.9521,2.1788,-.7472;-2.6526,2.5352,.6883;1.2986,-.6612,-.7472;.8113,.6731,1.0057;2.5626,-.0352,-.3144;3.6095,-1.1015,.1154;2.179,.8398,.8963;3.0752,.8939,-1.427;3.0879,-1.9686,1.2708;4.0533,-1.9834,-1.0585;.3711,-.2116,.0094;-1.0493,-.6148,-.0641;-2.1216,.2901,.0368;-1.3341,-1.9792,-.1702;-3.4338,-.188,.0768;-3.7197,-1.5496,-.0245;-2.6461,-2.4371,-.1586;-1.9543,1.7765,.0559;-5.1437,-2.0461,-.0237;-.6693,3.5921,-.7526;4.4704,-.5295,.4807;4.0073,1.3699,-1.1141;3.2388,.3313,-2.3456;2.338,1.6725,-1.6371;2.8173,-1.3682,2.1433;2.2095,-2.5406,.959;3.8561,-2.6788,1.587;3.1934,-2.4891,-1.5048;4.7551,-2.7452,-.7079;4.5563,-1.4108,-1.8402;.2464,1.0918,1.7296;-.5079,-2.6749,-.2477;-4.2373,.5332,.1746;-2.8387,-3.5018,-.2395;-5.5122,-2.1614,-1.0486;-5.2243,-3.0199,.4648;-5.8093,-1.3493,.4898;-1.5486,4.155,-1.0683;.1471,3.7201,-1.4595;-.3691,3.9209,.2439; 0.4774575 0.2194425 0.1691674 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= 582 RedAO= T EigKep= 1.25D-06 NBF= 582 NBsUse= 579 1.00D-06 EigRej= 5.18D-07 NBFU= 579 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= 600 599 600 600 600 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -957.270129787627 -957.270129788 1 9.532672077137e+02 -5.691606634901e+03 2.050616773597e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414838772 LenY= 1414474560 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 4.1798 296.63 0.0021 0.000 76 78 0.21326 77 78 0.63843 77 79 0.13207 77 80 0.11764 -957.116526388 2 Singlet-A 4.3752 283.38 0.0743 0.000 74 79 -0.10276 76 78 0.64712 77 78 -0.21917 3 Singlet-A 4.7387 261.64 0.0224 0.000 73 78 -0.17511 74 78 -0.41057 74 79 -0.13970 75 78 0.43168 76 79 -0.23924 4 Singlet-A 4.8719 254.49 0.0021 0.000 74 78 -0.13213 75 78 -0.14700 76 79 0.13504 77 78 -0.16905 77 79 0.57479 77 80 0.21904 5 Singlet-A 4.9129 252.36 0.0274 0.000 73 78 0.36732 74 78 0.31606 74 79 -0.16058 75 78 0.39952 77 79 0.20288 6 Singlet-A 5.1070 242.77 0.1305 0.000 73 78 -0.23313 75 78 0.25655 76 79 0.54986 77 79 -0.14726 7 Singlet-A 5.3287 232.67 0.0379 0.000 73 78 0.39126 74 78 -0.30699 74 79 -0.10796 75 78 -0.11890 75 79 -0.32286 76 79 0.16638 77 79 -0.17418 77 80 0.17906 8 Singlet-A 5.3630 231.18 0.0085 0.000 72 78 0.17791 75 79 0.15446 76 79 -0.21281 76 80 0.19885 77 79 -0.20003 77 80 0.49625 77 89 0.11762 9 Singlet-A 5.6650 218.86 0.0186 0.000 72 78 0.57181 72 79 0.11347 73 78 0.21628 74 79 0.15040 77 80 -0.21249 10 Singlet-A 5.8237 212.90 0.1577 0.000 72 78 -0.25236 73 78 0.10813 74 78 -0.17161 74 79 0.21018 75 79 0.31427 76 80 0.43935 77 80 -0.15745 PT32245.400S Mon Sep 9 08:34:57 2024 -19.18530 -19.12833 -19.10990 -14.36545 -14.30413 -10.32057 -10.28384 -10.26620 -10.23742 -10.21958 -10.21637 -10.21586 -10.20923 -10.19990 -10.19879 -10.19793 -10.18543 -10.18325 -10.16933 -10.15861 -10.15640 -1.12743 -1.06448 -1.03937 -1.00425 -0.89358 -0.89080 -0.82408 -0.80570 -0.78791 -0.75365 -0.74450 -0.72230 -0.68966 -0.67094 -0.65297 -0.63489 -0.61689 -0.60624 -0.58396 -0.56493 -0.54694 -0.51836 -0.51188 -0.50540 -0.49807 -0.48166 -0.47879 -0.46579 -0.45457 -0.45280 -0.44347 -0.44102 -0.43998 -0.43288 -0.41997 -0.41589 -0.40730 -0.39617 -0.39194 -0.38889 -0.38400 -0.38188 -0.37975 -0.37301 -0.37006 -0.35221 -0.34338 -0.33983 -0.33539 -0.32448 -0.31025 -0.30433 -0.27920 -0.27711 -0.25615 -0.25443 -0.07232 -0.04643 -0.01274 -0.00621 0.00170 0.00646 0.00891 0.01363 0.01810 0.02528 0.02711 0.03049 0.03527 0.03790 0.04170 0.04511 0.04817 0.05317 0.05751 0.06064 0.06386 0.06817 0.07438 0.07902 0.08178 0.08480 0.08696 0.08918 0.09112 0.09728 0.09900 0.10313 0.10777 0.11185 0.11757 0.12159 0.12238 0.12494 0.12811 0.13520 0.13689 0.14051 0.14374 0.14538 0.14793 0.14950 0.15490 0.15892 0.16026 0.16474 0.16862 0.17389 0.17598 0.17854 0.18461 0.18614 0.18852 0.19409 0.19449 0.19623 0.20031 0.20583 0.20650 0.20724 0.21070 0.21440 0.21533 0.21916 0.22099 0.22609 0.22960 0.23199 0.23653 0.23887 0.24369 0.24489 0.24841 0.25096 0.25284 0.25770 0.26368 0.26537 0.26690 0.26891 0.27159 0.27260 0.27551 0.27842 0.28061 0.29180 0.29297 0.29488 0.29988 0.30244 0.30607 0.31133 0.31349 0.31829 0.31892 0.32505 0.32919 0.33361 0.33875 0.34181 0.34464 0.35072 0.35410 0.35622 0.35769 0.36650 0.37480 0.37790 0.38204 0.38387 0.39259 0.39975 0.40701 0.41326 0.42152 0.42388 0.42692 0.43406 0.43650 0.43871 0.45490 0.45615 0.46232 0.47072 0.48588 0.49583 0.50163 0.50428 0.50568 0.51438 0.52373 0.52890 0.53703 0.54381 0.54626 0.54743 0.55935 0.56152 0.56722 0.57207 0.58492 0.58986 0.59550 0.59904 0.60316 0.61522 0.62684 0.63259 0.63556 0.64209 0.64406 0.64510 0.65255 0.65845 0.66259 0.66601 0.67128 0.67580 0.68059 0.68179 0.68579 0.68945 0.69984 0.70168 0.70944 0.71092 0.71280 0.71783 0.72115 0.73197 0.73561 0.74004 0.74391 0.74948 0.75954 0.76409 0.77073 0.77398 0.78063 0.79113 0.79716 0.82142 0.82899 0.83577 0.84446 0.84517 0.85685 0.86004 0.86624 0.88201 0.88673 0.89563 0.91415 0.92496 0.93215 0.94060 0.95224 0.95712 0.96693 0.97679 0.98690 0.98906 0.99799 1.01027 1.01395 1.03063 1.03540 1.04070 1.05307 1.06029 1.06748 1.07603 1.08960 1.09368 1.11635 1.11872 1.12834 1.14321 1.16102 1.16668 1.17941 1.19108 1.19542 1.20240 1.21720 1.22209 1.22585 1.24842 1.26232 1.26735 1.28025 1.28704 1.30440 1.31141 1.32935 1.33340 1.34281 1.34997 1.36194 1.36916 1.38464 1.39296 1.41239 1.43473 1.44185 1.45029 1.45813 1.46683 1.47421 1.48202 1.48859 1.50136 1.50229 1.50870 1.51328 1.52713 1.53287 1.53870 1.54945 1.55206 1.55430 1.56467 1.56807 1.57121 1.58032 1.58502 1.58679 1.59334 1.60050 1.61300 1.62175 1.62907 1.64315 1.65063 1.66046 1.66442 1.66624 1.67675 1.68493 1.68861 1.69887 1.70575 1.70742 1.71166 1.73305 1.73818 1.75151 1.76101 1.76780 1.77522 1.78445 1.79073 1.79644 1.80586 1.81361 1.81767 1.83049 1.83567 1.85487 1.85598 1.86610 1.87557 1.88124 1.90079 1.91336 1.92411 1.93526 1.95469 1.95881 1.96708 1.97805 1.98616 1.99295 2.00951 2.01362 2.02197 2.04351 2.05041 2.05409 2.06494 2.07699 2.09344 2.09619 2.11598 2.12974 2.14161 2.15858 2.16598 2.18325 2.19248 2.20691 2.21449 2.22576 2.26352 2.27225 2.29099 2.30846 2.31138 2.32166 2.33484 2.35542 2.37325 2.38964 2.40068 2.41268 2.41660 2.42873 2.43113 2.43380 2.45110 2.48222 2.50314 2.51344 2.51626 2.52292 2.52551 2.52917 2.53807 2.54769 2.55056 2.56429 2.56648 2.57701 2.58789 2.59126 2.60252 2.60531 2.61500 2.62774 2.63996 2.64530 2.65128 2.66813 2.68215 2.69573 2.70763 2.70885 2.71548 2.72438 2.73065 2.74002 2.76354 2.78859 2.79064 2.79610 2.80676 2.81747 2.83177 2.83256 2.84327 2.85027 2.86458 2.86904 2.88492 2.89147 2.89626 2.90822 2.91155 2.91813 2.93830 2.94469 2.95676 2.96675 2.99456 3.00719 3.01475 3.01808 3.04105 3.05354 3.06605 3.08371 3.09670 3.11570 3.13912 3.16166 3.18155 3.20291 3.20924 3.23686 3.24047 3.24860 3.29608 3.34487 3.35469 3.37067 3.39074 3.39912 3.45431 3.49786 3.51936 3.54138 3.56582 3.58769 3.60443 3.64194 3.66071 3.68281 3.74870 3.77408 3.78531 3.79085 3.80027 3.81144 3.81299 3.81795 3.82353 3.85136 3.85486 3.85906 3.97678 3.98867 4.03346 4.04089 4.06234 4.10075 4.11901 4.16191 4.19852 4.24181 4.29768 4.32089 4.34446 4.35588 4.58225 4.80271 4.83950 4.89243 5.07131 5.10044 5.13852 5.18688 5.22118 5.29610 5.40867 5.62144 5.81296 5.85949 23.58067 23.79473 23.84047 23.84326 23.90169 23.91148 23.91875 23.93129 23.94413 23.96396 23.97629 23.99018 24.00907 24.04452 24.07809 24.15962 35.57814 35.73924 49.89050 50.00815 50.06576 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.335134 0.035266 -0.228340 0.143642 -0.081625 0.665284 -0.118565 -0.190557 -0.279657 -0.420444 -0.626574 -0.604794 0.794156 0.019861 -0.285473 -0.111903 0.195406 -0.831172 -0.355051 -0.427026 -0.147081 0.164166 0.167398 0.160476 0.143240 0.142910 0.140043 0.143608 0.162433 0.138898 0.138490 0.303446 0.151474 0.140708 0.131065 0.176773 0.147220 0.149770 0.166222 0.156888 0.164553 -0.00000 -2.4681 -1.9056 -1.4388 3.4341 -123.1710 -119.4787 -131.8112 4.8154 -2.9745 -9.0105 1.6493 5.3416 -6.9909 4.8154 -2.9745 -9.0105 -54.1446 27.0285 2.4733 -11.5210 -57.3514 -34.8050 -5.6069 9.9396 -22.9356 -8.5359 -5689.1054 -2311.5500 -663.5605 61.5571 -28.8159 56.7962 -68.5813 -10.7155 -7.6142 -1441.2074 -1161.7635 -542.8052 -81.8897 23.0488 -22.9154 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 ALCAMI 2024-09-09T00:00:00.000 0 Electronic spectrum imazamethabenz-methyl_m CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-957.2701298 RMSD=7.672e-09 PG=C01 [X(C16H20N2O3)] 0 -2.8320971723 2.1188180575 -0.8400997287 0 1.0133950848 1.6401492812 1.5343501775 0 2.7381663707 2.4513287782 0.3316895756 0 -1.361152571 -0.8758295312 0.4559600416 0 -0.8026332954 1.0116960259 -0.6466714268 0 -2.5929400853 -0.0763845736 0.3136557146 0 -3.6830470055 -0.8453727599 -0.4851850501 0 -2.1622489676 1.1823507141 -0.4664926184 0 -3.0717895903 0.3693485495 1.705022675 0 -3.1922049074 -1.2177072599 -1.8921040638 0 -4.1739615745 -2.0934623354 0.2589942442 0 -0.4091585276 -0.2087178178 -0.0766779133 0 0.9913537062 -0.6704494801 -0.1805482204 0 2.1034126531 0.1548861764 0.0662296742 0 1.2145807955 -1.9800165141 -0.6154950195 0 3.39336794 -0.3269116529 -0.1701754858 0 3.6178432209 -1.6321266171 -0.6083738099 0 2.5049943604 -2.454247219 -0.8178854824 0 2.0024290068 1.5379236356 0.627433792 0 5.0183561414 -2.1510296126 -0.8170232347 0 0.7935015937 2.9513546762 2.0909566232 0 -4.5151119638 -0.1394173842 -0.5905896836 0 -3.979503302 0.9697163729 1.6113682721 0 -3.266747607 -0.4980975263 2.3348571306 0 -2.3022403654 0.9723309993 2.192992585 0 -2.8890200816 -0.3381042144 -2.4658973932 0 -2.3423671554 -1.9036943328 -1.836130471 0 -3.988910991 -1.7151833774 -2.4509051342 0 -3.3405342467 -2.7697900336 0.4647854729 0 -4.9063600939 -2.6279953712 -0.3522708086 0 -4.6565520561 -1.8479485562 1.2070017483 0 -0.2145532987 1.653456358 -1.1572024929 0 0.357725274 -2.6143989067 -0.805225677 0 4.2287454621 0.339754308 0.0110963206 0 2.6495092731 -3.4742228139 -1.1586831994 0 5.374033418 -2.6712094999 0.0787506662 0 5.0591768932 -2.8613712761 -1.6460857247 0 5.7178419728 -1.33935324 -1.026906005 0 1.6946254826 3.3085830769 2.5909658132 0 -0.0214328663 2.8303669886 2.8008074357 0 0.5153280129 3.6540656313 1.3034712292 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C16H20N2O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8321,2.1188,-.8401;1.0134,1.6401,1.5344;2.7382,2.4513,.3317;-1.3612,-.8758,.456;-.8026,1.0117,-.6467;-2.5929,-.0764,.3137;-3.683,-.8454,-.4852;-2.1622,1.1824,-.4665;-3.0718,.3693,1.705;-3.1922,-1.2177,-1.8921;-4.174,-2.0935,.259;-.4092,-.2087,-.0767;.9914,-.6704,-.1805;2.1034,.1549,.0662;1.2146,-1.98,-.6155;3.3934,-.3269,-.1702;3.6178,-1.6321,-.6084;2.505,-2.4542,-.8179;2.0024,1.5379,.6274;5.0184,-2.151,-.817;.7935,2.9514,2.091;-4.5151,-.1394,-.5906;-3.9795,.9697,1.6114;-3.2667,-.4981,2.3349;-2.3022,.9723,2.193;-2.889,-.3381,-2.4659;-2.3424,-1.9037,-1.8361;-3.9889,-1.7152,-2.4509;-3.3405,-2.7698,.4648;-4.9064,-2.628,-.3523;-4.6566,-1.8479,1.207;-.2146,1.6535,-1.1572;.3577,-2.6144,-.8052;4.2287,.3398,.0111;2.6495,-3.4742,-1.1587;5.374,-2.6712,.0788;5.0592,-2.8614,-1.6461;5.7178,-1.3394,-1.0269;1.6946,3.3086,2.591;-.0214,2.8304,2.8008;.5153,3.6541,1.3035; 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 imazamethabenz-methyl_m CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1125 A 999 A 999 1438 1125 77 77 1730.4978984879 41 41 41 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 -0.0453746859 0.000000 4.544771 0.000000 5.701885 2.253717 0.000000 3.579296 3.623748 5.281083 0.000000 2.319883 2.906848 3.945503 2.256212 0.000000 2.491438 4.176390 5.900030 1.475352 2.304636 0.000000 3.104272 5.684445 7.264125 2.505569 3.430972 1.554935 0.000000 1.210475 3.781226 5.124595 2.393487 1.382079 1.542252 2.534727 0.000000 3.097700 4.281682 6.322679 2.457011 3.330487 1.537490 2.578021 2.490726 0.000000 3.516929 6.131476 7.319589 2.997172 3.497341 2.554821 1.535897 2.975476 3.933518 0.000000 4.555427 6.517289 8.272722 3.071371 4.672054 2.563439 1.533795 3.912067 3.061245 2.521511 0.000000 3.445413 2.835027 4.141046 1.278684 1.403255 2.222335 3.360142 2.271641 3.255491 3.472633 4.223586 0.000000 4.778472 2.877539 3.613757 2.445733 2.503053 3.666649 4.687582 3.668766 4.598444 4.553139 5.375746 1.478317 0.000000 5.388666 2.355742 2.397296 3.635585 3.112468 4.708549 5.898109 4.419881 5.432712 5.810564 6.670656 2.542763 1.406682 0.000000 5.764243 4.215200 4.780721 3.000275 3.608389 4.357103 5.029031 4.628795 5.410849 4.650872 5.460219 2.462591 1.397847 2.410929 0.000000 6.722113 3.526898 2.898237 4.826885 4.430050 6.011052 7.102372 5.764595 6.767526 6.865007 7.782632 3.805512 2.426479 1.397140 2.770953 0.000000 7.464919 4.699171 4.281607 5.147348 5.150910 6.468717 7.344192 6.430465 7.355875 6.942367 7.853495 4.304130 2.829541 2.437623 2.428322 1.394989 0.000000 7.028369 4.951966 5.043864 4.365911 4.794004 5.737905 6.402423 5.927182 6.740792 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.885,1.527,1.5994;-.9521,2.1788,-.7472;-2.6526,2.5352,.6883;1.2986,-.6612,-.7472;.8113,.6731,1.0057;2.5626,-.0352,-.3144;3.6095,-1.1015,.1154;2.179,.8398,.8963;3.0752,.8939,-1.427;3.0879,-1.9686,1.2708;4.0533,-1.9834,-1.0585;.3711,-.2116,.0094;-1.0493,-.6148,-.0641;-2.1216,.2901,.0368;-1.3341,-1.9792,-.1702;-3.4338,-.188,.0768;-3.7197,-1.5496,-.0245;-2.6461,-2.4371,-.1586;-1.9543,1.7765,.0559;-5.1437,-2.0461,-.0237;-.6693,3.5921,-.7526;4.4704,-.5295,.4807;4.0073,1.3699,-1.1141;3.2388,.3313,-2.3456;2.338,1.6725,-1.6371;2.8173,-1.3682,2.1433;2.2095,-2.5406,.959;3.8561,-2.6788,1.587;3.1934,-2.4891,-1.5048;4.7551,-2.7452,-.7079;4.5563,-1.4108,-1.8402;.2464,1.0918,1.7296;-.5079,-2.6749,-.2477;-4.2373,.5332,.1746;-2.8387,-3.5018,-.2395;-5.5122,-2.1614,-1.0486;-5.2243,-3.0199,.4648;-5.8093,-1.3493,.4898;-1.5486,4.155,-1.0683;.1471,3.7201,-1.4595;-.3691,3.9209,.2439; 0.4774575 0.2194425 0.1691674 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= 999 RedAO= T EigKep= 1.39D-06 NBF= 999 NBsUse= 994 1.00D-06 EigRej= 9.58D-07 NBFU= 994 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= 1114 1114 1114 1114 1114 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -957.275639960851 -957.334839662232 -0.059199701381 -957.334803320438 0.000036341794 -957.335073004682 -0.000269684244 -957.335132751580 -0.000059746897 -957.335139037551 -0.000006285971 -957.335139623946 -0.000000586395 -957.335139685745 -0.000000061799 -957.335139695485 -0.000000009740 -957.335139695903 -0.000000000418 -957.335139696067 -0.000000000164 -957.335139695870 0.000000000197 -957.335139696 12 9.529852557914e+02 -5.691655599925e+03 2.050882680636e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413026932 LenY= 1411760182 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.13716 1.14336 1.14718 1.15027 1.15621 1.15762 1.15964 1.16526 1.17056 1.17428 1.17752 1.18280 1.18413 1.18825 1.19498 1.19903 1.20447 1.20630 1.21838 1.22431 1.22760 1.23368 1.23553 1.23768 1.24416 1.24979 1.25193 1.26004 1.26521 1.26868 1.27232 1.27812 1.28216 1.28687 1.30039 1.30287 1.30640 1.30759 1.31620 1.32356 1.32712 1.33039 1.33550 1.33935 1.34680 1.35135 1.35749 1.35983 1.36383 1.37183 1.37516 1.38195 1.39436 1.39743 1.40202 1.40568 1.41538 1.41935 1.42260 1.43006 1.43673 1.44339 1.44735 1.45305 1.45600 1.45821 1.46471 1.47079 1.48089 1.48202 1.48906 1.49178 1.49437 1.49584 1.50269 1.50658 1.50995 1.51210 1.53215 1.53769 1.54117 1.54951 1.55429 1.55849 1.56307 1.56458 1.57619 1.58087 1.58932 1.59223 1.59890 1.61108 1.61559 1.62828 1.63594 1.65033 1.66154 1.66263 1.67069 1.67254 1.68371 1.68684 1.69926 1.70336 1.71308 1.72302 1.72915 1.74090 1.74538 1.75667 1.76189 1.78347 1.79190 1.79525 1.79662 1.80871 1.81372 1.83080 1.84166 1.85951 1.86417 1.87032 1.88178 1.89042 1.89292 1.91855 1.92047 1.93830 1.94127 1.94662 1.94935 1.95796 1.97124 1.97635 1.98192 1.99061 1.99331 2.00803 2.00931 2.02064 2.03008 2.03934 2.04640 2.04745 2.06322 2.07541 2.08048 2.09132 2.10243 2.10520 2.11076 2.12077 2.12305 2.12788 2.13647 2.13847 2.15532 2.16237 2.16975 2.17874 2.19456 2.19904 2.20637 2.21278 2.21990 2.22410 2.24196 2.25598 2.26015 2.28109 2.28858 2.30337 2.31926 2.32422 2.33695 2.34988 2.35897 2.38553 2.39987 2.40117 2.41660 2.42902 2.43425 2.44371 2.45562 2.46830 2.49613 2.50315 2.51599 2.53092 2.54464 2.56206 2.58097 2.58878 2.60340 2.62384 2.63395 2.65091 2.65967 2.69374 2.70220 2.70774 2.71750 2.73108 2.73715 2.74575 2.75491 2.77248 2.78390 2.78636 2.80221 2.81647 2.82403 2.83096 2.83888 2.84529 2.85669 2.86091 2.86601 2.87531 2.88196 2.88487 2.89628 2.91204 2.91308 2.91775 2.92345 2.93127 2.93503 2.94085 2.94677 2.95058 2.95834 2.96374 2.96936 2.98047 2.98442 2.99696 3.00654 3.01759 3.02735 3.03485 3.04187 3.04853 3.05481 3.06806 3.07264 3.07696 3.08152 3.09472 3.09808 3.11548 3.11575 3.12784 3.13772 3.14585 3.15164 3.15810 3.16643 3.17569 3.18288 3.18600 3.19022 3.20256 3.21058 3.21693 3.22250 3.23385 3.23585 3.24104 3.25544 3.26529 3.27476 3.28026 3.29048 3.29803 3.30228 3.30709 3.32084 3.32183 3.33844 3.34055 3.34931 3.35823 3.36217 3.36889 3.37319 3.38002 3.39192 3.39819 3.41065 3.41888 3.42428 3.43599 3.44235 3.44577 3.45067 3.46727 3.47971 3.48752 3.49283 3.49435 3.49686 3.50085 3.51567 3.52821 3.54828 3.55211 3.56399 3.58035 3.58360 3.59243 3.59854 3.60921 3.62688 3.63839 3.64750 3.65120 3.66116 3.66603 3.68062 3.68621 3.68915 3.69709 3.71685 3.71884 3.73771 3.74551 3.75316 3.76512 3.77292 3.79224 3.79920 3.81402 3.82196 3.83921 3.84391 3.84945 3.86006 3.87009 3.88827 3.89517 3.90635 3.91668 3.91995 3.92368 3.93438 3.94051 3.96186 3.96484 3.98291 3.99579 4.00509 4.01128 4.02262 4.03190 4.05142 4.07314 4.08744 4.09880 4.12434 4.13122 4.14060 4.15775 4.16850 4.18000 4.19691 4.20222 4.22021 4.22348 4.23091 4.24538 4.25015 4.26142 4.27615 4.28281 4.29157 4.29503 4.30384 4.31184 4.32023 4.33160 4.33433 4.33997 4.34534 4.35416 4.36213 4.36915 4.37185 4.38288 4.39233 4.39502 4.40084 4.40761 4.41553 4.42959 4.43386 4.43593 4.45304 4.46174 4.46704 4.47491 4.48718 4.49206 4.50218 4.50883 4.51546 4.52841 4.54868 4.55041 4.56170 4.56933 4.58734 4.60086 4.60931 4.61519 4.62398 4.62524 4.63497 4.64154 4.65536 4.67599 4.67817 4.69145 4.70492 4.70966 4.72816 4.73335 4.74345 4.77695 4.77962 4.79598 4.80715 4.82238 4.82643 4.85432 4.86351 4.87143 4.89314 4.90723 4.92012 4.93761 4.98034 4.99447 5.02283 5.05357 5.07486 5.08930 5.09767 5.11495 5.12875 5.13700 5.18745 5.19367 5.20632 5.23501 5.25886 5.28825 5.32735 5.38706 5.40986 5.44899 5.46619 5.47574 5.49624 5.50599 5.51286 5.55312 5.56370 5.58782 5.63554 5.64068 5.64875 5.65844 5.67416 5.68591 5.72688 5.73281 5.74809 5.76498 5.77019 5.77899 5.79032 5.80920 5.81819 5.83117 5.84005 5.84900 5.85153 5.86834 5.87260 5.88278 5.89707 5.91201 6.00458 6.01102 6.07298 6.12358 6.13418 6.19746 6.26854 6.35556 6.38056 6.41908 6.49001 6.53194 6.55811 6.81359 6.89737 6.94925 7.00974 7.11262 7.13699 7.17092 7.18483 7.18940 7.20679 7.24927 7.26797 7.27698 7.28196 7.30352 7.31071 7.31738 7.31835 7.32806 7.32902 7.33631 7.35124 7.35512 7.37670 7.38158 7.41447 7.42206 7.43851 7.45056 7.46571 7.48589 7.50770 7.52844 7.55241 7.58256 7.60040 7.60714 7.63270 7.63797 7.66558 7.68205 7.69260 7.70635 7.73478 7.75638 7.77098 7.77791 7.82093 7.84534 7.86203 7.91880 7.93005 7.93386 7.94502 7.96209 7.97795 7.98370 8.00115 8.01806 8.03574 8.06855 8.09939 8.13429 8.13767 8.14540 8.16255 8.18666 8.21909 8.23063 8.23669 8.30107 8.33882 8.35708 8.39365 8.43748 8.46619 8.50346 8.60045 8.60772 8.64493 8.77422 8.83484 8.90137 9.38189 10.43446 10.47533 10.58063 10.63607 10.76414 10.89212 11.12705 11.21010 11.31178 11.77906 14.39070 14.43626 14.44339 14.45743 14.46292 14.51077 14.54668 14.69212 14.71158 14.78443 14.85864 14.92622 15.07730 15.10677 15.21053 24.07486 24.30537 24.32595 24.38478 24.41266 24.41554 24.51496 24.52835 24.93838 24.98348 25.10128 25.14302 25.21381 25.35477 25.40735 25.75874 36.15990 36.43767 50.21726 50.48909 50.50515 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.853347 -0.411543 -0.743922 -0.902868 -0.821456 -0.151836 0.203475 1.234754 -0.271611 -0.485405 -0.507236 0.417926 0.428462 0.294807 -0.219208 -0.394251 0.589501 -0.420390 0.507807 -0.535329 -0.072886 0.132088 0.163414 0.156215 0.151935 0.157456 0.166709 0.140804 0.159318 0.142381 0.149467 0.220513 0.159638 0.142883 0.130584 0.174850 0.145241 0.143229 0.154924 0.161174 0.161730 -0.00000 -2.4561 -1.9196 -1.4491 3.4376 -123.1824 -119.7743 -131.2985 4.8100 -2.9285 -8.8829 1.5693 4.9775 -6.5468 4.8100 -2.9285 -8.8829 -52.7889 26.5937 2.6235 -11.1035 -55.9439 -33.8468 -6.0868 9.9815 -22.3656 -8.3296 -5692.4136 -2320.2262 -662.0572 59.5052 -27.8895 55.6555 -66.0284 -9.9441 -7.0473 -1441.2872 -1158.9646 -541.7326 -80.1855 22.2191 -22.6357 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 ALCAMI 2024-09-09T00:00:00.000 0 Single Point imazamethabenz-methyl_m CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-957.3351397 RMSD=4.205e-09 Dipole=0.9277477,-0.9587507,0.2219239 Quadrupole=0.8811791,-2.1026575,1.2214784,-2.5081175,-3.0544772,7.8455816 PG=C01 [X(C16H20N2O3)] 0 -2.8320971723 2.1188180575 -0.8400997287 0 1.0133950848 1.6401492812 1.5343501775 0 2.7381663707 2.4513287782 0.3316895756 0 -1.361152571 -0.8758295312 0.4559600416 0 -0.8026332954 1.0116960259 -0.6466714268 0 -2.5929400853 -0.0763845736 0.3136557146 0 -3.6830470055 -0.8453727599 -0.4851850501 0 -2.1622489676 1.1823507141 -0.4664926184 0 -3.0717895903 0.3693485495 1.705022675 0 -3.1922049074 -1.2177072599 -1.8921040638 0 -4.1739615745 -2.0934623354 0.2589942442 0 -0.4091585276 -0.2087178178 -0.0766779133 0 0.9913537062 -0.6704494801 -0.1805482204 0 2.1034126531 0.1548861764 0.0662296742 0 1.2145807955 -1.9800165141 -0.6154950195 0 3.39336794 -0.3269116529 -0.1701754858 0 3.6178432209 -1.6321266171 -0.6083738099 0 2.5049943604 -2.454247219 -0.8178854824 0 2.0024290068 1.5379236356 0.627433792 0 5.0183561414 -2.1510296126 -0.8170232347 0 0.7935015937 2.9513546762 2.0909566232 0 -4.5151119638 -0.1394173842 -0.5905896836 0 -3.979503302 0.9697163729 1.6113682721 0 -3.266747607 -0.4980975263 2.3348571306 0 -2.3022403654 0.9723309993 2.192992585 0 -2.8890200816 -0.3381042144 -2.4658973932 0 -2.3423671554 -1.9036943328 -1.836130471 0 -3.988910991 -1.7151833774 -2.4509051342 0 -3.3405342467 -2.7697900336 0.4647854729 0 -4.9063600939 -2.6279953712 -0.3522708086 0 -4.6565520561 -1.8479485562 1.2070017483 0 -0.2145532987 1.653456358 -1.1572024929 0 0.357725274 -2.6143989067 -0.805225677 0 4.2287454621 0.339754308 0.0110963206 0 2.6495092731 -3.4742228139 -1.1586831994 0 5.374033418 -2.6712094999 0.0787506662 0 5.0591768932 -2.8613712761 -1.6460857247 0 5.7178419728 -1.33935324 -1.026906005 0 1.6946254826 3.3085830769 2.5909658132 0 -0.0214328663 2.8303669886 2.8008074357 0 0.5153280129 3.6540656313 1.3034712292