Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization propamocarb CONF196 water EM64L-G16RevC.01 16-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 52 52 406 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C9H20N2O2)] C1[X(C9H20N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 168.10849999999994 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2917,.9832,.6401;-1.0724,1.2521,-1.2473;2.6162,-1.4773,.1926;-.2395,1.7736,.8041;2.0983,.9235,.6613;1.8186,-.3156,-.1744;1.119,2.0609,.3945;4.029,-1.2511,-.041;2.1782,-2.6194,-.5857;-3.3971,.4007,-.0612;-3.4149,-1.1085,.0771;-1.1847,1.3204,-.0347;-2.2253,-1.824,-.5456;2.0711,.6722,1.7253;3.0995,1.309,.456;1.9464,-.0633,-1.2416;.7725,-.6038,-.0509;1.4509,2.9478,.9345;1.1172,2.3277,-.6615;-.4109,1.687,1.7946;4.5949,-2.1463,.2192;4.4079,-.4428,.5831;4.2605,-1.0039,-1.0885;2.7295,-3.5129,-.2903;2.3171,-2.4864,-1.6693;1.1184,-2.8135,-.411;-3.3919,.6996,-1.1098;-4.2882,.8276,.3989;-3.4991,-1.3757,1.1336;-4.3384,-1.4507,-.397;-1.2883,-1.5759,-.0445;-2.3489,-2.9044,-.4679;-2.116,-1.5805,-1.6032; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4606998/Gau-23828.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4606998/" chk=/home/apulgar/almacen/pesticidas/F2-F4/propamocarb/gaussian/water/CONF196/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 propamocarb CONF196 water 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 16 16 14 14 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 14.0030740 14.0030740 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 2 2 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 10 12 12 6 8 9 7 12 20 6 7 14 15 16 17 18 19 21 22 23 24 25 26 11 27 28 13 29 30 31 32 33 1.4328 1.3396 1.2197 1.4561 1.4497 1.4498 1.4477 1.3424 1.009 1.5206 1.5245 1.0936 1.0924 1.104 1.0921 1.0901 1.0892 1.0906 1.0892 1.1009 1.0907 1.1005 1.0914 1.5156 1.0904 1.09 1.5214 1.093 1.0931 1.0912 1.0903 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 8 7 7 12 6 6 6 7 7 14 3 3 3 5 5 16 4 4 4 5 5 18 3 3 3 21 21 22 3 3 3 24 24 25 1 1 1 11 11 27 10 10 10 13 13 29 1 1 2 11 11 11 31 31 32 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 13 13 13 12 8 9 9 12 20 20 7 14 15 14 15 15 5 16 17 16 17 17 5 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 13 29 30 29 30 30 2 4 4 31 32 33 32 33 33 119.5624 111.6348 109.1236 109.3192 123.4291 117.0133 117.6965 113.181 110.053 110.661 109.0168 107.0138 106.6642 114.2549 111.262 106.6006 108.8856 109.2069 106.2967 113.9023 107.8831 108.7478 108.9434 110.7041 106.3514 109.8279 111.2544 113.1624 106.9694 107.5898 107.7791 110.3153 113.281 110.3394 107.5718 107.5633 107.553 111.6678 110.8222 105.3593 111.1462 109.9972 107.6097 114.9458 109.4199 106.3837 109.935 109.6225 106.1191 124.2477 110.6162 125.1135 112.122 110.3757 111.7316 106.8579 107.9652 107.5544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 12 12 12 20 20 20 7 7 20 20 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 1 1 1 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 27 28 2 4 5 16 17 5 16 17 21 22 23 21 22 23 24 25 26 24 25 26 5 18 19 5 18 19 1 2 1 2 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 98.8285 -25.6709 -141.7826 5.3011 -176.3523 -64.1687 59.6298 175.1107 174.8859 -61.3155 54.1653 -178.5634 63.1977 -58.3204 -57.7321 -175.971 62.5109 -177.1691 62.1834 -58.4572 60.4824 -60.165 179.1944 -96.5141 142.4138 27.4585 67.5676 -53.5045 -168.4598 172.2423 -9.4285 8.2617 -173.4091 -171.7838 63.1507 -52.5223 -49.532 -174.5974 69.7296 68.1068 -56.9586 -172.6316 66.2614 -173.2593 -56.6491 -56.5668 63.9126 -179.4772 -171.5694 -51.0901 65.5202 -64.1479 60.0954 174.3312 60.1701 -175.5867 -61.3508 179.2445 -56.5122 57.7236 65.1212 -175.8715 -56.2413 -58.8501 60.1572 179.7874 -175.1357 -56.1285 63.5018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 419 A 406 A 628 419 876.7125019724 33 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= 406 RedAO= T EigKep= 1.23D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 Berny optimization. local minimum Step number 15 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00440 0.00479 0.00494 0.00555 0.00611 0.00998 0.01024 0.01095 0.01411 0.02090 0.02771 0.03338 0.03560 0.03724 0.04253 0.04645 0.04863 0.05110 0.05215 0.05547 0.05576 0.05610 0.05621 0.06111 0.07282 0.07306 0.07522 0.07550 0.08394 0.08575 0.09214 0.09767 0.10051 0.11502 0.12238 0.12369 0.13060 0.13171 0.13920 0.14908 0.15447 0.15865 0.15968 0.16000 0.16010 0.16012 0.16016 0.16037 0.16238 0.16766 0.17891 0.21649 0.21982 0.22130 0.22854 0.23913 0.25010 0.26168 0.28447 0.28945 0.30210 0.30346 0.31722 0.33347 0.33430 0.33598 0.33658 0.34426 0.34467 0.34530 0.34558 0.34636 0.34665 0.34739 0.34744 0.34761 0.34772 0.34829 0.34851 0.34941 0.35180 0.35341 0.36471 0.38133 0.38860 0.41555 0.41938 0.45240 0.46212 0.54280 0.58523 0.91053 -7.45267223e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.75316 2.56798 2.32278 2.78243 2.77149 2.77224 2.76554 2.54948 1.91116 2.88669 2.89629 2.07045 2.06711 2.08894 2.06169 2.06233 2.06068 2.06378 2.06072 2.08671 2.06411 2.08615 2.06442 2.87357 2.05945 2.06074 2.89132 2.06955 2.07068 2.06511 2.06595 2.06720 2.07461 1.93881 1.89974 1.90619 2.14798 2.05164 2.03251 1.96524 1.91747 1.93305 1.90232 1.87252 1.87024 1.99945 1.92651 1.86450 1.90299 1.90397 1.86107 1.98242 1.87682 1.88168 1.91158 1.93279 1.87469 1.91434 1.93521 1.95604 1.88080 1.88657 1.88864 1.92007 1.95907 1.92156 1.88515 1.89055 1.88566 1.92692 1.90640 1.83277 1.94952 1.94139 1.90298 1.98574 1.90110 1.86391 1.92141 1.92340 1.86356 2.16435 1.93209 2.18629 1.94042 1.93292 1.94166 1.87677 1.88329 1.88632 1.81594 -0.33428 -2.37307 0.11950 -3.05344 -1.17074 0.98516 3.00195 3.01301 -1.11427 0.90252 -3.09192 1.11613 -0.99640 -0.99632 -3.07145 1.09921 -3.11969 1.06388 -1.03740 1.04403 -1.05558 3.12631 -1.62858 2.53651 0.51996 1.16275 -0.95535 -2.97190 2.97690 -0.19651 0.18203 -2.99138 -3.01132 1.10342 -0.92272 -0.88753 -3.05598 1.20106 1.17519 -0.99326 -3.01940 1.16102 -3.02361 -0.95923 -0.97134 1.12722 -3.09159 -2.99092 -0.89236 1.17201 -1.10154 1.04900 3.05562 1.02339 -3.10926 -1.10263 -3.12903 -0.97849 1.02813 1.09640 -3.10136 -1.00309 -1.04302 1.04240 3.14067 -3.09409 -1.00866 1.08961 0.00001 0.00002 -0.00002 0.00000 -0.00000 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0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00004 0.00004 0.00001 0.00002 -0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00024 -0.00018 0.00002 0.00007 0.00004 -0.00000 0.00005 0.00002 0.00009 0.00011 0.00008 0.00009 0.00011 0.00009 0.00008 0.00007 0.00007 0.00007 0.00005 0.00005 0.00002 -0.00001 0.00001 0.00007 0.00004 0.00006 0.00002 0.00008 -0.00002 0.00004 0.00001 -0.00004 -0.00002 0.00004 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00020 0.00023 0.00018 0.00016 0.00019 0.00014 0.00016 0.00019 0.00014 0.00018 0.00020 0.00017 0.00012 0.00014 0.00011 0.00013 0.00015 0.00012 0.00006 0.00005 0.00005 0.00004 0.00003 0.00002 0.00006 0.00006 0.00005 0.00005 0.00006 -0.00003 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00006 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00004 0.00002 -0.00001 -0.00000 0.00004 -0.00002 0.00008 -0.00000 0.00002 -0.00003 0.00001 0.00003 -0.00003 0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00004 0.00002 -0.00002 -0.00005 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00000 -0.00004 -0.00004 0.00002 0.00002 0.00005 -0.00001 0.00000 0.00003 0.00003 -0.00001 0.00000 -0.00005 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00003 -0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00004 -0.00007 -0.00004 -0.00003 0.00002 -0.00002 -0.00004 0.00001 -0.00003 0.00015 0.00018 0.00015 0.00015 0.00018 0.00016 0.00010 0.00007 0.00007 0.00008 0.00005 0.00005 -0.00004 -0.00007 -0.00003 0.00029 0.00026 0.00030 0.00020 0.00023 -0.00011 -0.00008 -0.00002 -0.00006 -0.00004 0.00000 -0.00004 -0.00002 -0.00004 -0.00009 -0.00006 0.00019 0.00021 0.00015 0.00017 0.00018 0.00012 0.00018 0.00020 0.00014 0.00027 0.00028 0.00025 0.00021 0.00022 0.00018 0.00025 0.00026 0.00022 0.00007 0.00006 0.00006 0.00004 0.00003 0.00003 0.00011 0.00010 0.00009 2.75320 2.56803 2.32275 2.78242 2.77149 2.77223 2.76552 2.54948 1.91115 2.88670 2.89628 2.07047 2.06711 2.08895 2.06169 2.06234 2.06069 2.06379 2.06073 2.08670 2.06411 2.08615 2.06443 2.87351 2.05945 2.06074 2.89131 2.06957 2.07070 2.06512 2.06597 2.06721 2.07457 1.93884 1.89972 1.90619 2.14802 2.05162 2.03259 1.96524 1.91748 1.93302 1.90233 1.87256 1.87021 1.99947 1.92653 1.86448 1.90300 1.90396 1.86105 1.98242 1.87682 1.88172 1.91160 1.93277 1.87464 1.91433 1.93523 1.95604 1.88077 1.88658 1.88865 1.92008 1.95908 1.92156 1.88516 1.89052 1.88566 1.92688 1.90636 1.83279 1.94953 1.94144 1.90297 1.98574 1.90113 1.86394 1.92140 1.92340 1.86351 2.16436 1.93207 2.18630 1.94041 1.93292 1.94169 1.87677 1.88329 1.88631 1.81593 -0.33426 -2.37304 0.11943 -3.05347 -1.17077 0.98518 3.00194 3.01298 -1.11426 0.90250 -3.09177 1.11631 -0.99624 -0.99617 -3.07127 1.09937 -3.11959 1.06396 -1.03733 1.04410 -1.05553 3.12637 -1.62862 2.53644 0.51993 1.16303 -0.95509 -2.97160 2.97710 -0.19629 0.18192 -2.99147 -3.01134 1.10336 -0.92276 -0.88753 -3.05602 1.20104 1.17515 -0.99335 -3.01946 1.16121 -3.02340 -0.95909 -0.97117 1.12740 -3.09147 -2.99074 -0.89217 1.17215 -1.10127 1.04928 3.05587 1.02360 -3.10904 -1.10244 -3.12879 -0.97824 1.02836 1.09647 -3.10130 -1.00304 -1.04298 1.04243 3.14070 -3.09398 -1.00857 1.08970 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001577 0.000368 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.106363e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 10 12 12 6 8 9 7 12 20 6 7 14 15 16 17 18 19 21 22 23 24 25 26 11 27 28 13 29 30 31 32 33 1.4569 1.3589 1.2292 1.4724 1.4666 1.467 1.4635 1.3491 1.0113 1.5276 1.5326 1.0956 1.0939 1.1054 1.091 1.0913 1.0905 1.0921 1.0905 1.1042 1.0923 1.1039 1.0924 1.5206 1.0898 1.0905 1.53 1.0952 1.0958 1.0928 1.0933 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 6 6 8 7 7 12 6 6 6 7 7 14 3 3 3 5 5 16 4 4 4 5 5 18 3 3 3 21 21 22 3 3 3 24 24 25 1 1 1 11 11 27 10 10 10 13 13 29 1 1 2 11 11 11 31 31 32 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 13 13 13 12 8 9 9 12 20 20 7 14 15 14 15 15 5 16 17 16 17 17 5 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 13 29 30 29 30 30 2 4 4 31 32 33 32 33 33 118.8664 111.0857 108.8469 109.2164 123.0701 117.5503 116.4541 112.5999 109.8628 110.7553 108.9947 107.2878 107.1569 114.5598 110.3811 106.8279 109.0334 109.0894 106.6316 113.5842 107.534 107.8123 109.5254 110.7406 107.4118 109.6837 110.8796 112.0731 107.762 108.0927 108.2109 110.0119 112.2467 110.0974 108.011 108.3203 108.0405 110.4045 109.2286 105.0098 111.699 111.2337 109.0327 113.7745 108.9253 106.7941 110.0884 110.2028 106.7741 124.0079 110.7004 125.265 111.178 110.748 111.2489 107.531 107.9047 108.0783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 12 12 12 20 20 20 7 7 20 20 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 1 1 1 27 27 27 28 28 28 10 10 10 29 29 29 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 10 10 10 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 11 27 28 2 4 5 16 17 5 16 17 21 22 23 21 22 23 24 25 26 24 25 26 5 18 19 5 18 19 1 2 1 2 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 104.0455 -19.1528 -135.967 6.8467 -174.949 -67.0784 56.4455 171.9993 172.633 -63.8431 51.7106 -177.1541 63.9496 -57.0893 -57.0847 -175.981 62.9801 -178.7452 60.9561 -59.4389 59.8183 -60.4805 179.1246 -93.3107 145.3311 29.7916 66.6205 -54.7377 -170.2772 170.5638 -11.2594 10.4296 -171.3935 -172.5358 63.2215 -52.8681 -50.852 -175.0948 68.8157 67.3332 -56.9095 -172.9991 66.5216 -173.24 -54.96 -55.6535 64.5849 -177.1351 -171.3669 -51.1286 67.1515 -63.1137 60.1031 175.0744 58.6359 -178.1473 -63.176 -179.2804 -56.0636 58.9077 62.8191 -177.6949 -57.4729 -59.7607 59.7253 179.9473 -177.2781 -57.7922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0307392689 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2918,.9832,.6401;-1.0724,1.2521,-1.2473;2.6162,-1.4773,.1926;-.2395,1.7736,.8041;2.0983,.9235,.6613;1.8186,-.3157,-.1745;1.119,2.0609,.3944;4.029,-1.2511,-.041;2.1782,-2.6194,-.5857;-3.3971,.4007,-.0612;-3.4149,-1.1085,.0771;-1.1847,1.3204,-.0347;-2.2253,-1.824,-.5456;2.0711,.6722,1.7253;3.0995,1.309,.456;1.9464,-.0633,-1.2416;.7725,-.6038,-.0509;1.4509,2.9478,.9345;1.1172,2.3277,-.6615;-.4109,1.687,1.7946;4.5949,-2.1463,.2192;4.4079,-.4428,.5831;4.2605,-1.0039,-1.0885;2.7295,-3.5129,-.2903;2.317,-2.4864,-1.6693;1.1184,-2.8135,-.411;-3.3919,.6996,-1.1098;-4.2882,.8276,.3989;-3.4991,-1.3757,1.1336;-4.3384,-1.4507,-.397;-1.2883,-1.5759,-.0445;-2.3489,-2.9044,-.468;-2.116,-1.5805,-1.6032; 0.000000 2.263072 0.000000 5.508402 4.809232 0.000000 2.205255 2.274561 4.370047 0.000000 4.390484 3.715352 2.500369 2.491650 0.000000 4.386972 3.459275 1.456144 3.091642 1.520619 0.000000 3.585352 2.855074 3.847288 1.447705 1.524475 2.541913 0.000000 6.738508 5.809023 1.449700 5.299320 2.991609 2.403866 4.430268 0.000000 5.870396 5.098264 1.449810 5.203338 3.756788 2.367603 4.897747 2.365217 0.000000 1.432824 2.745277 6.304883 3.550202 5.567308 5.265916 4.833136 7.607610 6.362394 0.000000 2.440034 3.579686 6.043439 4.349451 5.904676 5.299156 5.540919 7.446128 5.831306 1.515632 0.000000 1.339619 1.219747 4.724979 1.342440 3.379305 3.422836 2.457501 5.813309 5.209043 2.396153 3.299371 0.000000 3.048047 3.359159 4.909691 4.325164 5.262923 4.331931 5.211530 6.300654 4.474897 2.560662 1.521430 3.351240 0.000000 4.506559 4.365126 2.695647 2.720462 1.093611 2.156083 2.146275 3.263743 4.023237 5.759078 5.998615 3.757382 5.463210 0.000000 5.404272 4.506581 2.840163 3.389164 1.092397 2.162828 2.119413 2.768562 4.167277 6.580234 6.958853 4.312246 6.258788 1.753419 0.000000 4.753713 3.292912 2.122502 3.512389 2.148902 1.103975 2.805963 2.681282 2.649079 5.492011 5.619149 3.629711 4.581204 3.059214 2.468704 0.000000 3.519328 2.877388 2.054647 2.721563 2.144173 1.092056 2.723786 3.320183 2.514876 4.288937 4.219627 2.744668 3.274189 2.543471 3.054629 1.757259 0.000000 4.237187 3.741986 4.635684 2.062376 2.142738 3.466252 1.090103 5.022783 5.816612 5.566215 6.392543 3.245624 6.202789 2.487658 2.373284 3.747938 3.747621 0.000000 3.888797 2.508817 4.177912 2.072612 2.164340 2.777899 1.089171 4.655266 5.060173 4.945009 5.735239 2.589648 5.331233 3.057446 2.493275 2.596324 3.014205 1.744459 0.000000 2.316393 3.143212 4.662890 1.008977 2.857140 3.585868 2.107315 5.631545 5.560027 3.743777 4.448402 2.019724 4.592941 2.682379 3.775998 4.223580 3.170773 2.407456 2.962808 0.000000 7.576116 6.768912 2.088930 6.251364 3.981521 3.348773 5.460214 1.090608 2.590817 8.392792 8.077998 6.744350 6.870521 4.072079 3.772453 3.672536 4.130773 6.028766 5.734754 6.498811 0.000000 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5042,-.6734,-.4692;-1.2829,-.8481,1.4553;2.7582,.8578,-.3545;-.6539,-1.9141,-.4718;1.8155,-1.481,-.4649;1.7691,-.0952,.176;.6568,-2.3774,-.0145;4.1233,.45,-.0064;2.4907,2.1837,.2135;-3.4208,.292,.1229;-3.1635,1.6812,-.4395;-1.452,-1.1165,.2678;-1.7731,2.2306,-.1142;1.7906,-1.3875,-1.5563;2.7449,-1.9967,-.2064;1.884,-.2001,1.2704;.7848,.3437,.006;.8032,-3.3862,-.4042;.6244,-2.4492,1.0731;-.8379,-1.9383,-1.466;4.8336,1.1974,-.3664;4.3759,-.5018,-.4747;4.2595,.3449,1.0844;3.2011,2.9114,-.1852;2.5754,2.1918,1.3142;1.4817,2.5086,-.0506;-3.3139,.2701,1.2072;-4.4166,-.0638,-.1436;-3.315,1.659,-1.524;-3.9365,2.3384,-.0257;-.9901,1.6128,-.5607;-1.656,3.2446,-.5058;-1.602,2.2619,.9658; 1.0429309 0.4395965 0.3362026 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= 419 419 419 419 419 MxSgAt= 33 MxSgA2= 33. 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= 406 RedAO= T EigKep= 1.29D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 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= 419 419 419 419 419 MxSgAt= 33 MxSgA2= 33. 1 1.89825479e-01 -1.65780651e-01 -1.02086383e+00 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 8 8 7 7 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 -0.005073959 -0.000060333 0.011202247 0.001062473 -0.001086140 -0.015937627 -0.000229725 -0.001154389 0.003906197 0.001006777 0.002547490 0.004662094 0.002850820 0.000898040 0.001477330 -0.006815425 0.004446104 -0.000576547 0.006281094 0.004903364 -0.002362987 0.010338272 0.000999515 0.002115583 -0.004503316 -0.009630346 -0.001655037 -0.011054663 -0.002723377 -0.005203641 -0.002237351 -0.002181474 0.000843501 0.005104815 0.002065126 0.004852577 0.003042648 -0.002273061 -0.000775192 -0.000501026 -0.000779328 0.001449266 0.000977758 0.000296866 -0.000399939 0.001095588 -0.000269719 -0.001573171 -0.000601071 0.000837899 -0.000261770 0.000108969 0.001218454 0.001238722 -0.001267104 -0.000866121 -0.001422641 -0.002008559 -0.000905653 0.001333153 0.000487099 -0.001500639 0.000005734 0.000066640 0.000914017 0.000612499 -0.001020389 0.000663539 -0.002818605 0.001223646 -0.001052322 0.000380089 0.000898403 0.001795367 -0.002331156 -0.001254175 0.000218377 0.000211948 0.002905954 0.000920595 -0.000372685 -0.000001091 0.001095578 0.001286146 0.000433765 0.000615905 0.001910113 -0.001829475 -0.000395741 -0.001023369 0.000866477 0.001630238 0.000777565 -0.000406600 -0.002376708 0.000290635 0.000052730 0.001188876 -0.001841032 0.015937627 0.003408601 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -615.199279001720 -615.199286909100 -0.000007907380 -615.199286966236 -0.000000057137 -615.199286982471 -0.000000016235 -615.199286986434 -0.000000003963 -615.199286986749 -0.000000000314 -615.199286986790 -0.000000000041 -615.199286987 7 6.124730858228e+02 -3.183973207093e+03 1.081453735889e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324261300 LenY= 11324085298 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) PT15912S 2022-12-16T15:10:25.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N 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 -0.136853 -0.480539 -0.071887 -0.300777 -0.220362 -0.316225 -0.328507 -0.368669 -0.345619 -0.069902 -0.346893 0.106397 -0.427885 0.165737 0.163149 0.145253 0.155783 0.175947 0.176345 0.320219 0.146569 0.151891 0.132623 0.144559 0.134178 0.148330 0.178039 0.177884 0.165262 0.164759 0.150964 0.152964 0.157264 -0.00000 -19.16386 -19.10610 -14.33953 -14.30500 -10.32746 -10.21925 -10.20222 -10.18142 -10.17549 -10.17512 -10.16441 -10.16163 -10.15139 -1.10922 -1.02033 -0.93399 -0.91557 -0.79151 -0.77027 -0.71113 -0.69664 -0.68040 -0.62747 -0.59961 -0.58281 -0.56972 -0.54929 -0.50171 -0.48597 -0.47462 -0.46844 -0.46180 -0.44520 -0.44187 -0.42981 -0.42333 -0.40814 -0.40010 -0.39032 -0.38141 -0.37071 -0.36432 -0.35844 -0.35449 -0.34619 -0.33594 -0.33161 -0.32803 -0.30340 -0.29849 -0.26519 -0.22325 0.00808 0.01930 0.02044 0.02557 0.02736 0.03574 0.04075 0.04420 0.04619 0.05175 0.05782 0.06095 0.06900 0.07279 0.07929 0.08165 0.08703 0.08838 0.09213 0.10146 0.10551 0.11163 0.11611 0.12067 0.12534 0.12783 0.13095 0.13467 0.13798 0.14246 0.14802 0.15351 0.15774 0.16112 0.16692 0.17246 0.18137 0.18500 0.18856 0.19412 0.19761 0.20458 0.20582 0.21180 0.21334 0.21862 0.22589 0.22707 0.23407 0.23575 0.23960 0.24241 0.24335 0.24648 0.25542 0.25828 0.26018 0.26662 0.26857 0.27011 0.27204 0.27658 0.28178 0.28370 0.28712 0.29168 0.29402 0.29663 0.30098 0.30838 0.30883 0.31881 0.32823 0.33334 0.34093 0.34533 0.35106 0.36381 0.37392 0.38735 0.39762 0.40085 0.41514 0.42124 0.42732 0.43624 0.45076 0.46037 0.47629 0.48042 0.48882 0.50291 0.52276 0.52841 0.53310 0.54933 0.55502 0.55962 0.56872 0.57548 0.59529 0.60220 0.61238 0.61954 0.62560 0.63605 0.64645 0.65237 0.65384 0.66539 0.67192 0.67500 0.68117 0.68992 0.69679 0.69780 0.70796 0.71258 0.71488 0.71887 0.72578 0.73048 0.73206 0.74625 0.75288 0.76166 0.76797 0.77434 0.78278 0.79381 0.80063 0.82137 0.85306 0.87233 0.88953 0.90687 0.91003 0.92381 0.93162 0.95616 0.97550 0.99609 1.01556 1.02871 1.04196 1.04922 1.05958 1.06170 1.09416 1.10983 1.13844 1.14680 1.17009 1.18569 1.19904 1.20594 1.22163 1.23155 1.25129 1.26905 1.27683 1.28584 1.30091 1.31405 1.33218 1.37256 1.38855 1.40551 1.41225 1.46243 1.46742 1.47749 1.48868 1.50156 1.51058 1.52219 1.53630 1.54729 1.55032 1.56219 1.56586 1.57606 1.58979 1.59133 1.59664 1.60038 1.61110 1.62208 1.62844 1.62926 1.64726 1.65618 1.66491 1.66809 1.68122 1.69074 1.69829 1.69987 1.71179 1.71420 1.73180 1.73832 1.74790 1.76272 1.76498 1.78101 1.78853 1.80615 1.83004 1.83439 1.84219 1.85520 1.86221 1.89023 1.90115 1.91117 1.92063 1.94892 1.97664 1.99529 2.00499 2.02906 2.03672 2.05764 2.06446 2.09004 2.10778 2.11470 2.12407 2.14215 2.16163 2.17463 2.19319 2.21780 2.22029 2.24451 2.26448 2.26934 2.31875 2.32394 2.33462 2.34686 2.35474 2.40363 2.41002 2.42453 2.45367 2.46050 2.46650 2.47706 2.48788 2.50644 2.52314 2.52874 2.53465 2.54336 2.56461 2.57052 2.57663 2.59253 2.61344 2.61357 2.62140 2.62878 2.64531 2.65761 2.66664 2.67476 2.68758 2.69292 2.69552 2.71642 2.72733 2.74168 2.74720 2.74908 2.75759 2.78053 2.79396 2.80567 2.82762 2.84147 2.84241 2.85567 2.87014 2.88436 2.89148 2.89558 2.91773 2.93898 2.95889 2.97364 3.00013 3.03668 3.05463 3.07123 3.07676 3.09150 3.15576 3.17602 3.21624 3.31158 3.35129 3.36714 3.36968 3.40622 3.54705 3.55962 3.59411 3.63855 3.72908 3.77916 3.78810 3.80250 3.81671 3.82116 3.83010 3.83488 3.83843 3.85197 3.85983 3.86466 3.87717 3.98419 4.02118 4.11930 4.12190 4.16032 4.23577 4.32537 4.35457 4.81141 4.85557 4.87683 4.92541 5.06972 5.10890 5.21842 5.38237 5.69732 5.88087 23.81514 23.86656 23.87395 23.90834 23.90987 23.93074 23.94680 23.96349 24.00009 35.53822 35.61788 49.91169 50.02748 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 O O N N 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 -0.153491 -0.476504 -0.087004 -0.282465 -0.203435 -0.338964 -0.330063 -0.365210 -0.347168 -0.058943 -0.391949 0.095468 -0.401010 0.166948 0.164226 0.147845 0.156763 0.178930 0.178242 0.317009 0.148164 0.152454 0.134278 0.146269 0.135299 0.153664 0.180328 0.181506 0.167398 0.167638 0.150459 0.154097 0.159223 -0.00000 1.91485128e-01 -8.37066077e-02 -9.91055752e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4867 -0.2128 -2.5190 2.5744 -73.2289 -75.7733 -89.3676 -7.3968 5.4074 5.6047 6.2277 3.6833 -9.9110 -7.3968 5.4074 5.6047 -31.9020 -14.8249 -12.9487 4.6923 11.2625 7.5999 -4.1341 -5.4168 -8.1729 -0.6249 -2830.3159 -1231.9541 -288.2629 -21.1564 -7.5848 -7.6310 9.5606 23.0452 23.1786 -697.2738 -590.2323 -255.8226 6.2308 1.2106 -10.2212 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -615.199287 4.573E-9 7.983E-6 6.8386617,-1.4915898,-5.3470718,4.9820029,-1.6840283,6.2399742 C01 [X(C9H20N2O2)] 0.1669608 -0.1495053 0.9877434 -0.000003010 -0.000009487 0.000021702 0.000000780 0.000004079 0.000027496 -0.000000678 -0.000000520 -0.000007260 -0.000002628 -0.000006281 0.000008469 -0.000006916 0.000006264 -0.000001198 0.000007996 -0.000004281 0.000002833 -0.000008935 -0.000009708 0.000015026 -0.000005161 -0.000001465 -0.000003413 0.000008132 0.000009190 -0.000003374 -0.000014485 -0.000016618 -0.000003534 0.000013693 0.000020478 -0.000008587 0.000013365 0.000004772 -0.000040051 -0.000005988 0.000006717 -0.000003111 0.000000622 -0.000005763 0.000008587 0.000001439 -0.000004639 0.000008283 -0.000002401 0.000003862 -0.000001963 0.000000017 -0.000001112 -0.000000978 0.000000057 0.000002266 0.000007191 0.000004588 0.000005651 0.000004019 0.000004826 -0.000000549 0.000006269 0.000001479 -0.000001852 -0.000001292 0.000003435 -0.000003667 0.000004392 -0.000000028 0.000004080 0.000000081 -0.000001079 -0.000001949 -0.000004822 0.000000726 0.000005246 -0.000004985 -0.000004090 -0.000000559 -0.000005006 0.000000443 0.000004845 0.000000039 -0.000000875 0.000002459 -0.000000317 -0.000005298 -0.000006641 -0.000001267 -0.000004371 -0.000003673 -0.000005250 0.000001706 0.000000179 -0.000001617 -0.000000181 -0.000003693 -0.000008725 0.000002822 0.000002368 -0.000007638 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.305,.9911,.5749;-1.0021,1.2957,-1.2786;2.5688,-1.4825,.152;-.2532,1.8234,.8205;2.0866,.928,.7246;1.8003,-.2707,-.1779;1.1379,2.1028,.4622;3.9986,-1.2882,-.1104;2.0744,-2.5947,-.6669;-3.3663,.3563,-.1953;-3.4002,-1.1387,.0805;-1.1609,1.3557,-.0613;-2.1291,-1.8741,-.3491;2.0037,.6307,1.7759;3.1063,1.2933,.5721;1.9737,.0207,-1.23;.7447,-.5343,-.0968;1.4597,2.9685,1.0437;1.1603,2.3897,-.5896;-.466,1.6891,1.8001;4.5393,-2.215,.0936;4.4107,-.5133,.5368;4.1929,-1.0015,-1.1589;2.6174,-3.5101,-.4212;2.1968,-2.4049,-1.7475;1.0128,-2.7622,-.471;-3.217,.5674,-1.254;-4.2851,.8403,.1377;-3.5848,-1.2988,1.1481;-4.2685,-1.5397,-.4542;-1.2597,-1.5193,.2098;-2.2224,-2.9479,-.1662;-1.9271,-1.7275,-1.4141; Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization propamocarb CONF196 water EM64L-G16RevC.01 93 C1[X(C9H20N2O2)] 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 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.305,.9911,.5749;-1.0021,1.2957,-1.2786;2.5688,-1.4825,.152;-.2532,1.8234,.8205;2.0866,.928,.7246;1.8003,-.2707,-.1779;1.1379,2.1028,.4622;3.9986,-1.2882,-.1104;2.0744,-2.5947,-.6669;-3.3663,.3563,-.1953;-3.4002,-1.1387,.0805;-1.1609,1.3557,-.0613;-2.1291,-1.8741,-.3491;2.0037,.6307,1.7759;3.1063,1.2933,.5721;1.9737,.0207,-1.23;.7447,-.5343,-.0968;1.4597,2.9685,1.0437;1.1603,2.3897,-.5896;-.466,1.6891,1.8001;4.5393,-2.215,.0936;4.4107,-.5133,.5368;4.1929,-1.0015,-1.1589;2.6174,-3.5101,-.4212;2.1968,-2.4049,-1.7475;1.0128,-2.7622,-.471;-3.217,.5674,-1.254;-4.2851,.8403,.1377;-3.5848,-1.2988,1.1481;-4.2685,-1.5397,-.4542;-1.2597,-1.5193,.2098;-2.2224,-2.9479,-.1662;-1.9271,-1.7275,-1.4141; Optimization propamocarb CONF196 water 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 16 16 14 14 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 14.0030740 14.0030740 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 2 2 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 4.5500000 4.5500000 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: "/home/apulgar/almacen/pesticidas/F2-F4/propamocarb/gaussian/water/CONF196/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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 10 12 12 6 8 9 7 12 20 6 7 14 15 16 17 18 19 21 22 23 24 25 26 11 27 28 13 29 30 31 32 33 1.4569 1.3589 1.2292 1.4724 1.4666 1.467 1.4635 1.3491 1.0113 1.5276 1.5326 1.0956 1.0939 1.1054 1.091 1.0913 1.0905 1.0921 1.0905 1.1042 1.0923 1.1039 1.0924 1.5206 1.0898 1.0905 1.53 1.0952 1.0958 1.0928 1.0933 1.0939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 6 6 8 7 7 12 6 6 6 7 7 14 3 3 3 5 5 16 4 4 4 5 5 18 3 3 3 21 21 22 3 3 3 24 24 25 1 1 1 11 11 27 10 10 10 13 13 29 1 1 2 11 11 11 31 31 32 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 13 13 13 12 8 9 9 12 20 20 7 14 15 14 15 15 5 16 17 16 17 17 5 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 13 29 30 29 30 30 2 4 4 31 32 33 32 33 33 118.8664 111.0857 108.8469 109.2164 123.0701 117.5503 116.4541 112.5999 109.8628 110.7553 108.9947 107.2878 107.1569 114.5598 110.3811 106.8279 109.0334 109.0894 106.6316 113.5842 107.534 107.8123 109.5254 110.7406 107.4118 109.6837 110.8796 112.0731 107.762 108.0927 108.2109 110.0119 112.2467 110.0974 108.011 108.3203 108.0405 110.4045 109.2286 105.0098 111.699 111.2337 109.0327 113.7745 108.9253 106.7941 110.0884 110.2028 106.7741 124.0079 110.7004 125.265 111.178 110.748 111.2489 107.531 107.9047 108.0783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 12 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 12 12 12 20 20 20 7 7 20 20 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 1 1 1 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 27 28 2 4 5 16 17 5 16 17 21 22 23 21 22 23 24 25 26 24 25 26 5 18 19 5 18 19 1 2 1 2 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 104.0455 -19.1528 -135.967 6.8467 -174.949 -67.0784 56.4455 171.9993 172.633 -63.8431 51.7106 -177.1541 63.9496 -57.0893 -57.0847 -175.981 62.9801 -178.7452 60.9561 -59.4389 59.8183 -60.4805 179.1246 -93.3107 145.3311 29.7916 66.6205 -54.7377 -170.2772 170.5638 -11.2594 10.4296 -171.3935 -172.5358 63.2215 -52.8681 -50.852 -175.0948 68.8157 67.3332 -56.9095 -172.9991 66.5216 -173.24 -54.96 -55.6535 64.5849 -177.1351 -171.3669 -51.1286 67.1515 -63.1137 60.1031 175.0744 58.6359 -178.1473 -63.176 -179.2804 -56.0636 58.9077 62.8191 -177.6949 -57.4729 -59.7607 59.7253 179.9473 -177.2781 -57.7922 62.4298 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00194 0.00207 0.00276 0.00313 0.00365 0.00369 0.00497 0.00592 0.00638 0.00710 0.00850 0.02294 0.03052 0.03441 0.03638 0.03794 0.03818 0.04301 0.04447 0.04463 0.04513 0.04620 0.04856 0.05268 0.06138 0.06151 0.06180 0.06214 0.06466 0.07066 0.07132 0.08424 0.08910 0.09148 0.09575 0.10457 0.10558 0.11264 0.12009 0.12418 0.13064 0.13318 0.13537 0.14058 0.14192 0.15725 0.15914 0.16242 0.16645 0.17013 0.18878 0.19255 0.19887 0.20726 0.21479 0.21532 0.23261 0.24101 0.24449 0.25896 0.28100 0.28453 0.29737 0.30002 0.30270 0.30378 0.30948 0.31171 0.32569 0.32666 0.32967 0.33080 0.33158 0.33209 0.33319 0.33388 0.33527 0.33659 0.33691 0.33730 0.33973 0.34226 0.34286 0.34945 0.35081 0.35466 0.35848 0.36594 0.39765 0.46079 0.48518 0.51335 0.75091 Angle between quadratic step and forces= 73.80 degrees. 1 2 0.00044162 0.00000007 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.75316 2.56798 2.32278 2.78243 2.77149 2.77224 2.76554 2.54948 1.91116 2.88669 2.89629 2.07045 2.06711 2.08894 2.06169 2.06233 2.06068 2.06378 2.06072 2.08671 2.06411 2.08615 2.06442 2.87357 2.05945 2.06074 2.89132 2.06955 2.07068 2.06511 2.06595 2.06720 2.07461 1.93881 1.89974 1.90619 2.14798 2.05164 2.03251 1.96524 1.91747 1.93305 1.90232 1.87252 1.87024 1.99945 1.92651 1.86450 1.90299 1.90397 1.86107 1.98242 1.87682 1.88168 1.91158 1.93279 1.87469 1.91434 1.93521 1.95604 1.88080 1.88657 1.88864 1.92007 1.95907 1.92156 1.88515 1.89055 1.88566 1.92692 1.90640 1.83277 1.94952 1.94139 1.90298 1.98574 1.90110 1.86391 1.92141 1.92340 1.86356 2.16435 1.93209 2.18629 1.94042 1.93292 1.94166 1.87677 1.88329 1.88632 1.81594 -0.33428 -2.37307 0.11950 -3.05344 -1.17074 0.98516 3.00195 3.01301 -1.11427 0.90252 -3.09192 1.11613 -0.99640 -0.99632 -3.07145 1.09921 -3.11969 1.06388 -1.03740 1.04403 -1.05558 3.12631 -1.62858 2.53651 0.51996 1.16275 -0.95535 -2.97190 2.97690 -0.19651 0.18203 -2.99138 -3.01132 1.10342 -0.92272 -0.88753 -3.05598 1.20106 1.17519 -0.99326 -3.01940 1.16102 -3.02361 -0.95923 -0.97134 1.12722 -3.09159 -2.99092 -0.89236 1.17201 -1.10154 1.04900 3.05562 1.02339 -3.10926 -1.10263 -3.12903 -0.97849 1.02813 1.09640 -3.10136 -1.00309 -1.04302 1.04240 3.14067 -3.09409 -1.00866 1.08961 0.00001 0.00002 -0.00002 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 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -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 0.00005 0.00007 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 0.00002 -0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 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0.00035 0.00035 0.00033 0.00029 0.00029 0.00027 0.00032 0.00033 0.00031 0.00008 0.00008 0.00007 0.00005 0.00004 0.00004 0.00012 0.00012 0.00012 0.00005 0.00007 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 0.00002 -0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00006 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00000 0.00000 0.00004 -0.00002 0.00009 -0.00000 0.00001 -0.00002 0.00001 0.00005 -0.00004 0.00003 0.00002 -0.00002 -0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00005 0.00002 -0.00001 -0.00006 -0.00001 0.00002 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00003 -0.00000 -0.00006 -0.00002 0.00001 0.00001 0.00006 -0.00001 -0.00002 0.00004 0.00004 -0.00001 -0.00000 -0.00006 0.00003 -0.00003 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00014 0.00018 0.00020 -0.00022 -0.00018 0.00004 0.00007 0.00003 0.00002 0.00005 0.00001 0.00025 0.00028 0.00025 0.00026 0.00030 0.00027 0.00017 0.00014 0.00014 0.00013 0.00010 0.00010 0.00000 -0.00003 0.00002 0.00040 0.00036 0.00042 0.00012 0.00017 -0.00025 -0.00020 -0.00003 -0.00007 -0.00004 -0.00002 -0.00006 -0.00002 -0.00008 -0.00011 -0.00008 0.00017 0.00019 0.00012 0.00016 0.00018 0.00011 0.00017 0.00019 0.00012 0.00035 0.00035 0.00033 0.00029 0.00029 0.00027 0.00032 0.00033 0.00031 0.00008 0.00008 0.00007 0.00005 0.00004 0.00004 0.00012 0.00012 0.00012 2.75321 2.56805 2.32274 2.78241 2.77148 2.77222 2.76551 2.54948 1.91115 2.88670 2.89628 2.07047 2.06711 2.08895 2.06169 2.06234 2.06070 2.06379 2.06073 2.08671 2.06412 2.08615 2.06444 2.87351 2.05945 2.06074 2.89131 2.06957 2.07070 2.06512 2.06597 2.06721 2.07458 1.93885 1.89973 1.90619 2.14802 2.05162 2.03260 1.96524 1.91747 1.93302 1.90232 1.87257 1.87020 1.99947 1.92653 1.86448 1.90299 1.90397 1.86104 1.98242 1.87682 1.88173 1.91160 1.93277 1.87463 1.91433 1.93524 1.95605 1.88077 1.88658 1.88865 1.92008 1.95908 1.92156 1.88516 1.89051 1.88566 1.92687 1.90638 1.83278 1.94953 1.94146 1.90297 1.98572 1.90115 1.86395 1.92140 1.92340 1.86350 2.16437 1.93205 2.18629 1.94040 1.93292 1.94169 1.87677 1.88330 1.88630 1.81608 -0.33410 -2.37287 0.11928 -3.05361 -1.17070 0.98523 3.00199 3.01303 -1.11423 0.90253 -3.09168 1.11641 -0.99614 -0.99605 -3.07115 1.09948 -3.11952 1.06402 -1.03726 1.04416 -1.05548 3.12642 -1.62858 2.53648 0.51998 1.16314 -0.95499 -2.97148 2.97702 -0.19635 0.18179 -2.99158 -3.01135 1.10335 -0.92276 -0.88756 -3.05604 1.20104 1.17511 -0.99337 -3.01948 1.16119 -3.02342 -0.95911 -0.97117 1.12740 -3.09148 -2.99074 -0.89217 1.17213 -1.10120 1.04935 3.05595 1.02368 -3.10896 -1.10236 -3.12871 -0.97816 1.02844 1.09648 -3.10128 -1.00302 -1.04297 1.04245 3.14071 -3.09396 -1.00854 1.08972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001874 0.000442 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.109762e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 419 A 406 A 406 628 419 52 52 874.8738185939 33 33 33 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 -0.0311070041 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.286033 0.000000 5.481863 4.745075 0.000000 2.227759 2.290384 4.397667 0.000000 4.394583 3.699743 2.524112 2.507096 0.000000 4.360244 3.393830 1.472398 3.098184 1.527569 0.000000 3.619702 2.874280 3.872749 1.463458 1.532649 2.545961 0.000000 6.737944 5.748744 1.466609 5.350395 3.043834 2.423359 4.473339 0.000000 5.794711 4.997392 1.467006 5.210570 3.787689 2.390734 4.921283 2.391515 0.000000 1.456907 2.765078 6.223137 3.588289 5.559464 5.204538 4.875529 7.546790 6.207449 0.000000 2.445338 3.677553 5.979295 4.384640 5.898404 5.278741 5.589946 7.402767 5.713981 1.520629 0.000000 1.358915 1.229163 4.691630 1.349129 3.368482 3.380416 2.473171 5.797696 5.141979 2.425038 3.355114 0.000000 3.015606 3.490263 4.740791 4.308001 5.174716 4.247452 5.210383 6.160333 4.276676 2.555219 1.530019 3.384142 0.000000 4.487425 4.336698 2.724352 2.725582 1.095637 2.161296 2.154657 3.349632 4.046709 5.726976 5.933562 3.730330 5.279237 0.000000 5.419736 4.505987 2.858440 3.410148 1.093868 2.171247 2.131193 2.815397 4.209177 6.584989 6.963554 4.314391 6.188021 1.761830 0.000000 4.744125 3.237788 2.126872 3.523332 2.157959 1.105420 2.810257 2.658392 2.677262 5.449725 5.651615 3.601968 4.604353 3.067353 2.479914 0.000000 3.475392 2.792210 2.070827 2.719542 2.147981 1.090997 2.724213 3.340138 2.517659 4.207546 4.192491 2.684135 3.180879 2.539560 3.060188 1.761416 0.000000 4.278178 3.775152 4.672925 2.072453 2.158262 3.478536 1.091336 5.088948 5.852626 5.625750 6.435450 3.269444 6.186313 2.509409 2.395788 3.758114 3.752474 0.000000 3.914096 2.519379 4.186627 2.075369 2.172984 2.767074 1.090463 4.670462 5.068168 4.977953 5.804851 2.595361 5.390576 3.066129 2.517683 2.585367 2.994168 1.758506 0.000000 2.317382 3.149718 4.688849 1.011340 2.872557 3.590152 2.129237 5.696244 5.557969 3.764300 4.422997 2.014600 4.481272 2.687047 3.798175 4.232918 3.163468 2.432532 2.974262 0.000000 7.573210 6.701754 2.103004 6.309065 4.036356 3.369857 5.508925 1.092106 2.607328 8.318235 8.012062 6.727943 6.691763 4.166175 3.819737 3.651291 4.154459 6.103616 5.752155 6.573160 0.000000 6.882249 5.988876 2.116627 5.224279 2.741249 2.717382 4.190616 1.090485 3.352569 7.859705 7.849186 5.907108 6.738447 2.939044 2.228637 3.057102 3.720438 4.592213 4.501348 5.498106 1.763085 0.000000 7.014184 5.681466 2.141833 5.627268 3.421607 2.687219 4.647350 1.104238 2.696032 7.740425 7.694806 5.951842 6.433169 4.008707 3.072985 2.444319 3.638177 5.299288 4.584915 6.140067 1.777937 1.777958 0.000000 6.744024 6.077066 2.107582 6.182872 4.614264 3.349715 5.871439 2.634550 1.092280 7.127753 6.487401 6.170971 5.021076 4.727551 4.929329 3.678969 3.530948 6.742209 6.079388 6.439934 2.373981 3.621344 3.052755 0.000000 6.098530 4.913936 2.144075 5.520482 4.151132 2.678751 5.130634 2.678313 1.103943 6.401736 6.022586 5.315996 4.577271 4.654708 4.459179 2.490159 2.886612 6.099736 5.040155 6.036285 2.985371 3.700971 2.510009 1.776918 0.000000 5.117422 4.601941 2.108771 4.929323 4.024981 2.629401 4.955285 3.349301 1.092443 5.383074 4.734346 4.674380 3.267285 4.188350 4.681693 3.040386 2.274975 5.944270 5.155361 5.211397 3.613072 4.197518 3.699517 1.771060 1.777382 0.000000 2.087124 2.331685 6.297148 3.829512 5.672129 5.199352 4.926239 7.537644 6.192132 1.089813 2.173808 2.504321 2.821964 6.036545 6.621601 5.219480 4.271736 5.737223 4.787712 4.260705 8.349654 7.909300 7.574763 7.166559 6.195771 5.439684 0.000000 2.033393 3.604354 7.236772 4.205805 6.399256 6.193968 5.577462 8.556368 7.272502 1.090496 2.168555 3.172671 3.500417 6.502037 7.417996 6.458709 5.219486 6.192943 5.707991 4.250831 9.338363 8.809574 8.772077 8.178131 7.489990 6.435469 1.775385 0.000000 2.685137 4.392124 6.236393 4.577662 6.107622 5.640425 5.860518 7.687123 6.082750 2.142880 1.095160 3.792695 2.165960 5.945476 7.198765 6.188197 4.569358 6.608153 6.256221 4.368048 8.243265 8.057243 8.118077 6.768996 6.560103 5.089247 3.064019 2.467202 0.000000 3.364395 4.403245 6.864328 5.390541 6.918572 6.206183 6.583087 8.278058 6.433522 2.115624 1.095759 4.265591 2.167858 7.001747 7.966631 6.480899 5.125503 7.441744 6.702974 5.474131 8.850544 8.795699 8.507724 7.162309 6.649924 5.420911 2.487061 2.452542 1.758613 0.000000 2.743670 3.194657 3.829097 3.543950 4.177590 3.327590 4.351096 5.273106 3.611266 2.849558 2.177908 2.889474 1.092810 4.210104 5.206178 3.860023 2.254327 5.313241 4.666427 3.667818 5.841676 5.768243 5.645556 4.403759 4.069751 2.678122 3.213751 3.837412 2.516954 3.081255 0.000000 4.008928 4.553560 5.020403 5.255179 5.863825 4.832188 6.098924 6.438861 4.340275 3.496774 2.172857 4.433893 1.093256 5.868433 6.850469 5.249024 3.825511 7.072876 6.333415 5.334175 6.806243 7.100717 6.777205 4.879024 4.724972 3.254825 3.811868 4.324044 2.510548 2.500474 1.763290 0.000000 3.389624 3.164412 4.767118 4.517128 5.266481 4.188525 5.252250 6.083283 4.161970 2.810567 2.179629 3.453067 1.093915 5.584662 6.197216 4.278586 3.208970 6.289931 5.211788 4.913171 6.657628 6.741515 6.168166 4.981530 4.192441 3.256170 2.637473 3.815985 3.081678 2.537513 1.768028 1.770336 0.000000 C9H20N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5042,-.6734,-.4692;-1.2829,-.8481,1.4553;2.7582,.8578,-.3545;-.6539,-1.9141,-.4718;1.8155,-1.481,-.4649;1.7691,-.0952,.176;.6568,-2.3774,-.0145;4.1233,.45,-.0064;2.4907,2.1837,.2135;-3.4208,.292,.1229;-3.1635,1.6812,-.4395;-1.452,-1.1165,.2678;-1.7731,2.2306,-.1142;1.7906,-1.3875,-1.5563;2.7449,-1.9967,-.2064;1.884,-.2001,1.2704;.7848,.3437,.006;.8032,-3.3862,-.4042;.6244,-2.4492,1.0731;-.8379,-1.9383,-1.466;4.8336,1.1974,-.3664;4.3759,-.5018,-.4747;4.2595,.3449,1.0844;3.2011,2.9114,-.1852;2.5754,2.1918,1.3142;1.4817,2.5086,-.0506;-3.3139,.2701,1.2072;-4.4166,-.0638,-.1436;-3.315,1.659,-1.524;-3.9365,2.3384,-.0257;-.9901,1.6128,-.5607;-1.656,3.2446,-.5058;-1.602,2.2619,.9658; 1.0429309 0.4395965 0.3362026 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= 406 RedAO= T EigKep= 1.29D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 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= 419 419 419 419 419 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -615.199286986780 -615.199286987 1 6.124730850330e+02 -3.183973206248e+03 1.081453735834e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324261300 LenY= 11324085298 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= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 10227 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3450217568. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 82621 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 9.22D+01 2.48D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 9.27D+00 4.61D-01. 99 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 8.25D-02 3.95D-02. 99 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 1.98D-04 1.74D-03. 99 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 2.53D-07 4.61D-05. 68 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 2.95D-10 1.48D-06. 12 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 2.75D-13 4.20D-08. 3 vectors produced by pass 7 Test12= 1.84D-14 1.00D-09 XBig12= 2.59D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 578 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.490 -10.921 181.602 -0.068 4.857 184.131 181.118 -10.203 173.082 0.839 6.171 186.495 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11130.600S 2022-12-16T15:34:03.000 -19.16386 -19.10610 -14.33953 -14.30500 -10.32746 -10.21925 -10.20222 -10.18142 -10.17549 -10.17512 -10.16441 -10.16163 -10.15139 -1.10922 -1.02033 -0.93399 -0.91557 -0.79151 -0.77027 -0.71113 -0.69664 -0.68040 -0.62747 -0.59961 -0.58281 -0.56972 -0.54929 -0.50171 -0.48597 -0.47462 -0.46844 -0.46180 -0.44520 -0.44187 -0.42981 -0.42333 -0.40814 -0.40010 -0.39032 -0.38141 -0.37071 -0.36432 -0.35844 -0.35449 -0.34619 -0.33594 -0.33161 -0.32803 -0.30340 -0.29849 -0.26519 -0.22325 0.00808 0.01930 0.02044 0.02557 0.02736 0.03574 0.04075 0.04420 0.04619 0.05175 0.05782 0.06095 0.06900 0.07279 0.07929 0.08165 0.08703 0.08838 0.09213 0.10146 0.10551 0.11163 0.11611 0.12067 0.12534 0.12783 0.13095 0.13467 0.13798 0.14246 0.14802 0.15351 0.15774 0.16112 0.16692 0.17246 0.18137 0.18500 0.18856 0.19412 0.19761 0.20458 0.20582 0.21180 0.21334 0.21862 0.22589 0.22707 0.23407 0.23575 0.23960 0.24241 0.24335 0.24648 0.25542 0.25828 0.26018 0.26662 0.26857 0.27011 0.27204 0.27658 0.28178 0.28370 0.28712 0.29168 0.29402 0.29663 0.30098 0.30838 0.30883 0.31881 0.32823 0.33334 0.34093 0.34533 0.35106 0.36381 0.37392 0.38735 0.39762 0.40085 0.41514 0.42124 0.42733 0.43624 0.45076 0.46037 0.47629 0.48042 0.48882 0.50291 0.52276 0.52841 0.53310 0.54933 0.55502 0.55962 0.56872 0.57548 0.59529 0.60220 0.61238 0.61954 0.62560 0.63605 0.64645 0.65237 0.65384 0.66539 0.67192 0.67500 0.68117 0.68992 0.69679 0.69780 0.70796 0.71258 0.71488 0.71887 0.72578 0.73048 0.73206 0.74625 0.75288 0.76166 0.76797 0.77434 0.78278 0.79381 0.80063 0.82137 0.85306 0.87233 0.88953 0.90687 0.91003 0.92381 0.93162 0.95616 0.97550 0.99609 1.01556 1.02871 1.04196 1.04922 1.05958 1.06170 1.09416 1.10983 1.13844 1.14680 1.17009 1.18569 1.19904 1.20594 1.22163 1.23155 1.25129 1.26905 1.27683 1.28584 1.30091 1.31405 1.33218 1.37256 1.38855 1.40551 1.41225 1.46243 1.46742 1.47749 1.48868 1.50156 1.51058 1.52219 1.53630 1.54729 1.55032 1.56219 1.56586 1.57606 1.58979 1.59133 1.59664 1.60038 1.61110 1.62208 1.62844 1.62926 1.64726 1.65618 1.66491 1.66809 1.68122 1.69074 1.69829 1.69987 1.71179 1.71420 1.73180 1.73832 1.74790 1.76272 1.76498 1.78101 1.78853 1.80615 1.83004 1.83439 1.84219 1.85520 1.86221 1.89023 1.90115 1.91117 1.92063 1.94892 1.97664 1.99529 2.00499 2.02906 2.03672 2.05764 2.06446 2.09004 2.10778 2.11470 2.12407 2.14215 2.16163 2.17463 2.19319 2.21780 2.22029 2.24451 2.26448 2.26934 2.31875 2.32394 2.33462 2.34686 2.35474 2.40363 2.41002 2.42453 2.45367 2.46050 2.46650 2.47706 2.48788 2.50644 2.52314 2.52874 2.53465 2.54336 2.56461 2.57052 2.57663 2.59253 2.61344 2.61357 2.62140 2.62878 2.64531 2.65761 2.66664 2.67476 2.68758 2.69292 2.69552 2.71642 2.72733 2.74168 2.74720 2.74908 2.75759 2.78053 2.79396 2.80567 2.82762 2.84147 2.84241 2.85567 2.87014 2.88436 2.89148 2.89558 2.91773 2.93898 2.95889 2.97364 3.00013 3.03668 3.05463 3.07123 3.07676 3.09150 3.15576 3.17602 3.21624 3.31158 3.35129 3.36714 3.36968 3.40622 3.54705 3.55962 3.59411 3.63855 3.72908 3.77916 3.78810 3.80250 3.81671 3.82116 3.83010 3.83488 3.83843 3.85197 3.85983 3.86466 3.87717 3.98419 4.02118 4.11930 4.12190 4.16032 4.23577 4.32537 4.35457 4.81141 4.85557 4.87683 4.92541 5.06972 5.10890 5.21842 5.38237 5.69732 5.88087 23.81514 23.86656 23.87395 23.90834 23.90987 23.93074 23.94680 23.96349 24.00009 35.53822 35.61788 49.91169 50.02748 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 O O N N 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 -0.153491 -0.476505 -0.087004 -0.282465 -0.203436 -0.338964 -0.330063 -0.365210 -0.347168 -0.058943 -0.391949 0.095468 -0.401010 0.166948 0.164226 0.147845 0.156763 0.178930 0.178242 0.317009 0.148164 0.152454 0.134278 0.146269 0.135299 0.153664 0.180328 0.181506 0.167398 0.167638 0.150459 0.154096 0.159223 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.153491 -0.476505 -0.087004 0.034543 0.127738 -0.034356 0.027109 0.069687 0.088064 0.302891 -0.056913 0.095468 0.062769 0.00000 1.91484827e-01 -8.37064960e-02 -9.91056226e-01 1.92489973e+02 -1.09205614e+01 1.81601552e+02 -6.80721433e-02 4.85747224e+00 1.84130717e+02 -11.4678 -8.7924 -0.0008 -0.0006 0.0003 6.0699 25.0142 37.0830 37.6702 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6615 36.4573 37.5566 72.0144 78.0458 103.3628 124.7434 151.2631 168.3183 235.1353 260.7374 265.4651 288.7877 294.6000 313.4912 369.6709 406.5640 421.8214 436.1142 465.3624 488.2912 514.8015 547.6592 685.3474 769.7940 779.9629 799.7154 836.1632 860.6148 881.7175 916.1836 926.2699 961.5723 1003.3696 1035.7007 1052.9747 1057.8182 1085.4677 1104.6882 1113.5391 1123.8831 1131.3877 1177.3478 1185.4241 1200.8402 1227.6159 1264.3743 1282.5001 1286.0605 1302.9208 1306.0396 1347.1738 1364.7838 1377.6292 1396.9024 1401.2737 1411.3720 1435.0645 1445.6339 1462.0011 1467.1162 1471.5535 1478.1922 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RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 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B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propamocarb CONF196 water 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 16 16 14 14 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 14.0030740 14.0030740 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 2 2 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 4.5500000 4.5500000 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 419 A 406 A 406 628 419 52 52 874.8738185939 33 33 33 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 -0.0311070041 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.286033 0.000000 5.481863 4.745075 0.000000 2.227759 2.290384 4.397667 0.000000 4.394583 3.699743 2.524112 2.507096 0.000000 4.360244 3.393830 1.472398 3.098184 1.527569 0.000000 3.619702 2.874280 3.872749 1.463458 1.532649 2.545961 0.000000 6.737944 5.748744 1.466609 5.350395 3.043834 2.423359 4.473339 0.000000 5.794711 4.997392 1.467006 5.210570 3.787689 2.390734 4.921283 2.391515 0.000000 1.456907 2.765078 6.223137 3.588289 5.559464 5.204538 4.875529 7.546790 6.207449 0.000000 2.445338 3.677553 5.979295 4.384640 5.898404 5.278741 5.589946 7.402767 5.713981 1.520629 0.000000 1.358915 1.229163 4.691630 1.349129 3.368482 3.380416 2.473171 5.797696 5.141979 2.425038 3.355114 0.000000 3.015606 3.490263 4.740791 4.308001 5.174716 4.247452 5.210383 6.160333 4.276676 2.555219 1.530019 3.384142 0.000000 4.487425 4.336698 2.724352 2.725582 1.095637 2.161296 2.154657 3.349632 4.046709 5.726976 5.933562 3.730330 5.279237 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4.601941 2.108771 4.929323 4.024981 2.629401 4.955285 3.349301 1.092443 5.383074 4.734346 4.674380 3.267285 4.188350 4.681693 3.040386 2.274975 5.944270 5.155361 5.211397 3.613072 4.197518 3.699517 1.771060 1.777382 0.000000 2.087124 2.331685 6.297148 3.829512 5.672129 5.199352 4.926239 7.537644 6.192132 1.089813 2.173808 2.504321 2.821964 6.036545 6.621601 5.219480 4.271736 5.737223 4.787712 4.260705 8.349654 7.909300 7.574763 7.166559 6.195771 5.439684 0.000000 2.033393 3.604354 7.236772 4.205805 6.399256 6.193968 5.577462 8.556368 7.272502 1.090496 2.168555 3.172671 3.500417 6.502037 7.417996 6.458709 5.219486 6.192943 5.707991 4.250831 9.338363 8.809574 8.772077 8.178131 7.489990 6.435469 1.775385 0.000000 2.685137 4.392124 6.236393 4.577662 6.107622 5.640425 5.860518 7.687123 6.082750 2.142880 1.095160 3.792695 2.165960 5.945476 7.198765 6.188197 4.569358 6.608153 6.256221 4.368048 8.243265 8.057243 8.118077 6.768996 6.560103 5.089247 3.064019 2.467202 0.000000 3.364395 4.403245 6.864328 5.390541 6.918572 6.206183 6.583087 8.278058 6.433522 2.115624 1.095759 4.265591 2.167858 7.001747 7.966631 6.480899 5.125503 7.441744 6.702974 5.474131 8.850544 8.795699 8.507724 7.162309 6.649924 5.420911 2.487061 2.452542 1.758613 0.000000 2.743670 3.194657 3.829097 3.543950 4.177590 3.327590 4.351096 5.273106 3.611266 2.849558 2.177908 2.889474 1.092810 4.210104 5.206178 3.860023 2.254327 5.313241 4.666427 3.667818 5.841676 5.768243 5.645556 4.403759 4.069751 2.678122 3.213751 3.837412 2.516954 3.081255 0.000000 4.008928 4.553560 5.020403 5.255179 5.863825 4.832188 6.098924 6.438861 4.340275 3.496774 2.172857 4.433893 1.093256 5.868433 6.850469 5.249024 3.825511 7.072876 6.333415 5.334175 6.806243 7.100717 6.777205 4.879024 4.724972 3.254825 3.811868 4.324044 2.510548 2.500474 1.763290 0.000000 3.389624 3.164412 4.767118 4.517128 5.266481 4.188525 5.252250 6.083283 4.161970 2.810567 2.179629 3.453067 1.093915 5.584662 6.197216 4.278586 3.208970 6.289931 5.211788 4.913171 6.657628 6.741515 6.168166 4.981530 4.192441 3.256170 2.637473 3.815985 3.081678 2.537513 1.768028 1.770336 0.000000 C9H20N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5042,-.6734,-.4692;-1.2829,-.8481,1.4553;2.7582,.8578,-.3545;-.6539,-1.9141,-.4718;1.8155,-1.481,-.4649;1.7691,-.0952,.176;.6568,-2.3774,-.0145;4.1233,.45,-.0064;2.4907,2.1837,.2135;-3.4208,.292,.1229;-3.1635,1.6812,-.4395;-1.452,-1.1165,.2678;-1.7731,2.2306,-.1142;1.7906,-1.3875,-1.5563;2.7449,-1.9967,-.2064;1.884,-.2001,1.2704;.7848,.3437,.006;.8032,-3.3862,-.4042;.6244,-2.4492,1.0731;-.8379,-1.9383,-1.466;4.8336,1.1974,-.3664;4.3759,-.5018,-.4747;4.2595,.3449,1.0844;3.2011,2.9114,-.1852;2.5754,2.1918,1.3142;1.4817,2.5086,-.0506;-3.3139,.2701,1.2072;-4.4166,-.0638,-.1436;-3.315,1.659,-1.524;-3.9365,2.3384,-.0257;-.9901,1.6128,-.5607;-1.656,3.2446,-.5058;-1.602,2.2619,.9658; 1.0429309 0.4395965 0.3362026 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= 406 RedAO= T EigKep= 1.29D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 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= 419 419 419 419 419 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -615.199286986799 -615.199286987 1 6.124730861503e+02 -3.183973205613e+03 1.081453734081e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324261300 LenY= 11324085298 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. PT186.500S 2022-12-16T15:34:31.000 -19.16386 -19.10610 -14.33953 -14.30500 -10.32746 -10.21925 -10.20222 -10.18142 -10.17549 -10.17512 -10.16441 -10.16163 -10.15139 -1.10922 -1.02033 -0.93399 -0.91557 -0.79151 -0.77027 -0.71113 -0.69664 -0.68040 -0.62747 -0.59961 -0.58281 -0.56972 -0.54929 -0.50171 -0.48597 -0.47462 -0.46844 -0.46180 -0.44520 -0.44187 -0.42981 -0.42333 -0.40814 -0.40010 -0.39032 -0.38141 -0.37071 -0.36432 -0.35844 -0.35449 -0.34619 -0.33594 -0.33161 -0.32803 -0.30340 -0.29849 -0.26519 -0.22325 0.00808 0.01930 0.02044 0.02557 0.02736 0.03574 0.04075 0.04420 0.04619 0.05175 0.05782 0.06095 0.06900 0.07279 0.07929 0.08165 0.08703 0.08838 0.09213 0.10146 0.10551 0.11163 0.11611 0.12067 0.12534 0.12783 0.13095 0.13467 0.13798 0.14246 0.14802 0.15351 0.15774 0.16112 0.16692 0.17246 0.18137 0.18500 0.18856 0.19412 0.19761 0.20458 0.20582 0.21180 0.21334 0.21862 0.22589 0.22707 0.23407 0.23575 0.23960 0.24241 0.24335 0.24648 0.25542 0.25828 0.26018 0.26662 0.26857 0.27011 0.27204 0.27658 0.28178 0.28370 0.28712 0.29168 0.29402 0.29663 0.30098 0.30838 0.30883 0.31881 0.32823 0.33334 0.34093 0.34533 0.35106 0.36381 0.37392 0.38735 0.39762 0.40085 0.41514 0.42124 0.42732 0.43624 0.45076 0.46037 0.47629 0.48042 0.48882 0.50291 0.52276 0.52841 0.53310 0.54933 0.55502 0.55962 0.56872 0.57548 0.59529 0.60220 0.61238 0.61954 0.62560 0.63605 0.64645 0.65237 0.65384 0.66539 0.67192 0.67500 0.68117 0.68992 0.69679 0.69780 0.70796 0.71258 0.71488 0.71887 0.72578 0.73048 0.73206 0.74625 0.75288 0.76166 0.76797 0.77434 0.78278 0.79381 0.80063 0.82137 0.85306 0.87233 0.88953 0.90687 0.91003 0.92381 0.93162 0.95616 0.97550 0.99609 1.01556 1.02871 1.04196 1.04922 1.05958 1.06170 1.09416 1.10983 1.13844 1.14680 1.17009 1.18569 1.19904 1.20594 1.22163 1.23155 1.25129 1.26905 1.27683 1.28584 1.30091 1.31405 1.33218 1.37256 1.38855 1.40551 1.41225 1.46243 1.46742 1.47749 1.48868 1.50156 1.51058 1.52219 1.53630 1.54729 1.55032 1.56219 1.56586 1.57606 1.58979 1.59133 1.59664 1.60038 1.61110 1.62208 1.62844 1.62926 1.64726 1.65618 1.66491 1.66809 1.68122 1.69074 1.69829 1.69987 1.71179 1.71420 1.73180 1.73832 1.74790 1.76272 1.76498 1.78101 1.78853 1.80615 1.83004 1.83439 1.84219 1.85520 1.86221 1.89023 1.90115 1.91117 1.92063 1.94892 1.97664 1.99529 2.00499 2.02906 2.03672 2.05764 2.06446 2.09004 2.10778 2.11470 2.12407 2.14215 2.16163 2.17463 2.19319 2.21780 2.22029 2.24451 2.26448 2.26934 2.31875 2.32394 2.33462 2.34686 2.35474 2.40363 2.41002 2.42453 2.45367 2.46050 2.46650 2.47706 2.48788 2.50644 2.52314 2.52874 2.53465 2.54336 2.56461 2.57052 2.57663 2.59253 2.61344 2.61357 2.62140 2.62878 2.64531 2.65761 2.66664 2.67476 2.68758 2.69292 2.69552 2.71642 2.72733 2.74168 2.74720 2.74908 2.75759 2.78053 2.79396 2.80567 2.82762 2.84147 2.84241 2.85567 2.87014 2.88436 2.89148 2.89558 2.91773 2.93898 2.95889 2.97364 3.00013 3.03668 3.05463 3.07123 3.07676 3.09150 3.15576 3.17602 3.21624 3.31158 3.35129 3.36714 3.36968 3.40622 3.54705 3.55962 3.59411 3.63855 3.72908 3.77916 3.78810 3.80250 3.81671 3.82116 3.83010 3.83488 3.83843 3.85197 3.85983 3.86466 3.87717 3.98419 4.02118 4.11930 4.12190 4.16032 4.23577 4.32537 4.35457 4.81141 4.85557 4.87683 4.92541 5.06972 5.10890 5.21842 5.38237 5.69732 5.88087 23.81514 23.86656 23.87395 23.90834 23.90987 23.93074 23.94680 23.96349 24.00009 35.53822 35.61788 49.91169 50.02748 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 O O N N 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 -0.153491 -0.476504 -0.087004 -0.282465 -0.203435 -0.338964 -0.330063 -0.365210 -0.347168 -0.058943 -0.391949 0.095467 -0.401010 0.166948 0.164226 0.147845 0.156763 0.178930 0.178242 0.317009 0.148164 0.152454 0.134278 0.146269 0.135299 0.153664 0.180328 0.181506 0.167398 0.167638 0.150459 0.154097 0.159223 -0.00000 0.4867 -0.2128 -2.5190 2.5744 -73.2289 -75.7733 -89.3676 -7.3968 5.4074 5.6047 6.2277 3.6833 -9.9110 -7.3968 5.4074 5.6047 -31.9020 -14.8249 -12.9487 4.6923 11.2625 7.5999 -4.1341 -5.4168 -8.1729 -0.6249 -2830.3159 -1231.9541 -288.2629 -21.1564 -7.5848 -7.6310 9.5606 23.0452 23.1786 -697.2738 -590.2323 -255.8226 6.2308 1.2106 -10.2212 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2022-12-16T00:00:00.000 0 Wavefunction propamocarb CONF196 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-615.199287 RMSD=2.368e-09 Dipole=0.1669611,-0.1495052,0.987743 Quadrupole=6.8386592,-1.4915888,-5.3470705,4.9820041,-1.6840265,6.2399743 PG=C01 [X(C9H20N2O2)] 0 -2.3049584064 0.9910549704 0.5749039047 0 -1.0020516871 1.2956646715 -1.2786314164 0 2.568798043 -1.4824939851 0.1519630777 0 -0.2531828749 1.8233930361 0.8205488605 0 2.0866211537 0.928045611 0.7246290306 0 1.8002899177 -0.2706627063 -0.1779110413 0 1.1379313224 2.1028324061 0.4621841521 0 3.9986161007 -1.2882448802 -0.1103896317 0 2.0743805548 -2.5947456129 -0.6669104739 0 -3.3663133837 0.356333057 -0.1953116488 0 -3.4001767191 -1.1386820093 0.0805404264 0 -1.1608606929 1.3557408747 -0.0612516723 0 -2.1291469202 -1.8741191307 -0.3490812707 0 2.0037279038 0.6307162816 1.7758873605 0 3.1063406289 1.2933393871 0.5720513699 0 1.9737407253 0.0206860902 -1.2300436802 0 0.7447216702 -0.5342514573 -0.0968426794 0 1.4597329988 2.9684660519 1.0436782768 0 1.1602669657 2.3897052966 -0.5896309673 0 -0.4659706051 1.6891240641 1.8000908362 0 4.5392551972 -2.2149638912 0.093562206 0 4.410745706 -0.5133450546 0.5367868555 0 4.1929123668 -1.001523726 -1.1589033048 0 2.6173963599 -3.510069791 -0.4211651735 0 2.1968401143 -2.4048805992 -1.7474865485 0 1.0127684698 -2.7621796783 -0.4710071517 0 -3.2169671659 0.567448405 -1.2539990224 0 -4.2850549602 0.8402973338 0.1376670394 0 -3.5847862448 -1.2988060207 1.1480864255 0 -4.2684762783 -1.5397036003 -0.4541789677 0 -1.2596850269 -1.5192920961 0.2098171166 0 -2.2224208403 -2.9479197232 -0.1661562906 0 -1.9270628787 -1.7274959249 -1.4141226412 Gaussian 16 16-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C9H20N2O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.305,.9911,.5749;-1.0021,1.2957,-1.2786;2.5688,-1.4825,.152;-.2532,1.8234,.8205;2.0866,.928,.7246;1.8003,-.2707,-.1779;1.1379,2.1028,.4622;3.9986,-1.2882,-.1104;2.0744,-2.5947,-.6669;-3.3663,.3563,-.1953;-3.4002,-1.1387,.0805;-1.1609,1.3557,-.0613;-2.1291,-1.8741,-.3491;2.0037,.6307,1.7759;3.1063,1.2933,.5721;1.9737,.0207,-1.23;.7447,-.5343,-.0968;1.4597,2.9685,1.0437;1.1603,2.3897,-.5896;-.466,1.6891,1.8001;4.5393,-2.215,.0936;4.4107,-.5133,.5368;4.1929,-1.0015,-1.1589;2.6174,-3.5101,-.4212;2.1968,-2.4049,-1.7475;1.0128,-2.7622,-.471;-3.217,.5674,-1.254;-4.2851,.8403,.1377;-3.5848,-1.2988,1.1481;-4.2685,-1.5397,-.4542;-1.2597,-1.5193,.2098;-2.2224,-2.9479,-.1662;-1.9271,-1.7275,-1.4141; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/propamocarb/gaussian/water/CONF19 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 propamocarb CONF196 water 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 16 16 14 14 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 14.0030740 14.0030740 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 2 2 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 4.5500000 4.5500000 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 419 A 406 A 406 628 419 52 52 874.8738185939 33 33 33 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 -0.0311070041 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.286033 0.000000 5.481863 4.745075 0.000000 2.227759 2.290384 4.397667 0.000000 4.394583 3.699743 2.524112 2.507096 0.000000 4.360244 3.393830 1.472398 3.098184 1.527569 0.000000 3.619702 2.874280 3.872749 1.463458 1.532649 2.545961 0.000000 6.737944 5.748744 1.466609 5.350395 3.043834 2.423359 4.473339 0.000000 5.794711 4.997392 1.467006 5.210570 3.787689 2.390734 4.921283 2.391515 0.000000 1.456907 2.765078 6.223137 3.588289 5.559464 5.204538 4.875529 7.546790 6.207449 0.000000 2.445338 3.677553 5.979295 4.384640 5.898404 5.278741 5.589946 7.402767 5.713981 1.520629 0.000000 1.358915 1.229163 4.691630 1.349129 3.368482 3.380416 2.473171 5.797696 5.141979 2.425038 3.355114 0.000000 3.015606 3.490263 4.740791 4.308001 5.174716 4.247452 5.210383 6.160333 4.276676 2.555219 1.530019 3.384142 0.000000 4.487425 4.336698 2.724352 2.725582 1.095637 2.161296 2.154657 3.349632 4.046709 5.726976 5.933562 3.730330 5.279237 0.000000 5.419736 4.505987 2.858440 3.410148 1.093868 2.171247 2.131193 2.815397 4.209177 6.584989 6.963554 4.314391 6.188021 1.761830 0.000000 4.744125 3.237788 2.126872 3.523332 2.157959 1.105420 2.810257 2.658392 2.677262 5.449725 5.651615 3.601968 4.604353 3.067353 2.479914 0.000000 3.475392 2.792210 2.070827 2.719542 2.147981 1.090997 2.724213 3.340138 2.517659 4.207546 4.192491 2.684135 3.180879 2.539560 3.060188 1.761416 0.000000 4.278178 3.775152 4.672925 2.072453 2.158262 3.478536 1.091336 5.088948 5.852626 5.625750 6.435450 3.269444 6.186313 2.509409 2.395788 3.758114 3.752474 0.000000 3.914096 2.519379 4.186627 2.075369 2.172984 2.767074 1.090463 4.670462 5.068168 4.977953 5.804851 2.595361 5.390576 3.066129 2.517683 2.585367 2.994168 1.758506 0.000000 2.317382 3.149718 4.688849 1.011340 2.872557 3.590152 2.129237 5.696244 5.557969 3.764300 4.422997 2.014600 4.481272 2.687047 3.798175 4.232918 3.163468 2.432532 2.974262 0.000000 7.573210 6.701754 2.103004 6.309065 4.036356 3.369857 5.508925 1.092106 2.607328 8.318235 8.012062 6.727943 6.691763 4.166175 3.819737 3.651291 4.154459 6.103616 5.752155 6.573160 0.000000 6.882249 5.988876 2.116627 5.224279 2.741249 2.717382 4.190616 1.090485 3.352569 7.859705 7.849186 5.907108 6.738447 2.939044 2.228637 3.057102 3.720438 4.592213 4.501348 5.498106 1.763085 0.000000 7.014184 5.681466 2.141833 5.627268 3.421607 2.687219 4.647350 1.104238 2.696032 7.740425 7.694806 5.951842 6.433169 4.008707 3.072985 2.444319 3.638177 5.299288 4.584915 6.140067 1.777937 1.777958 0.000000 6.744024 6.077066 2.107582 6.182872 4.614264 3.349715 5.871439 2.634550 1.092280 7.127753 6.487401 6.170971 5.021076 4.727551 4.929329 3.678969 3.530948 6.742209 6.079388 6.439934 2.373981 3.621344 3.052755 0.000000 6.098530 4.913936 2.144075 5.520482 4.151132 2.678751 5.130634 2.678313 1.103943 6.401736 6.022586 5.315996 4.577271 4.654708 4.459179 2.490159 2.886612 6.099736 5.040155 6.036285 2.985371 3.700971 2.510009 1.776918 0.000000 5.117422 4.601941 2.108771 4.929323 4.024981 2.629401 4.955285 3.349301 1.092443 5.383074 4.734346 4.674380 3.267285 4.188350 4.681693 3.040386 2.274975 5.944270 5.155361 5.211397 3.613072 4.197518 3.699517 1.771060 1.777382 0.000000 2.087124 2.331685 6.297148 3.829512 5.672129 5.199352 4.926239 7.537644 6.192132 1.089813 2.173808 2.504321 2.821964 6.036545 6.621601 5.219480 4.271736 5.737223 4.787712 4.260705 8.349654 7.909300 7.574763 7.166559 6.195771 5.439684 0.000000 2.033393 3.604354 7.236772 4.205805 6.399256 6.193968 5.577462 8.556368 7.272502 1.090496 2.168555 3.172671 3.500417 6.502037 7.417996 6.458709 5.219486 6.192943 5.707991 4.250831 9.338363 8.809574 8.772077 8.178131 7.489990 6.435469 1.775385 0.000000 2.685137 4.392124 6.236393 4.577662 6.107622 5.640425 5.860518 7.687123 6.082750 2.142880 1.095160 3.792695 2.165960 5.945476 7.198765 6.188197 4.569358 6.608153 6.256221 4.368048 8.243265 8.057243 8.118077 6.768996 6.560103 5.089247 3.064019 2.467202 0.000000 3.364395 4.403245 6.864328 5.390541 6.918572 6.206183 6.583087 8.278058 6.433522 2.115624 1.095759 4.265591 2.167858 7.001747 7.966631 6.480899 5.125503 7.441744 6.702974 5.474131 8.850544 8.795699 8.507724 7.162309 6.649924 5.420911 2.487061 2.452542 1.758613 0.000000 2.743670 3.194657 3.829097 3.543950 4.177590 3.327590 4.351096 5.273106 3.611266 2.849558 2.177908 2.889474 1.092810 4.210104 5.206178 3.860023 2.254327 5.313241 4.666427 3.667818 5.841676 5.768243 5.645556 4.403759 4.069751 2.678122 3.213751 3.837412 2.516954 3.081255 0.000000 4.008928 4.553560 5.020403 5.255179 5.863825 4.832188 6.098924 6.438861 4.340275 3.496774 2.172857 4.433893 1.093256 5.868433 6.850469 5.249024 3.825511 7.072876 6.333415 5.334175 6.806243 7.100717 6.777205 4.879024 4.724972 3.254825 3.811868 4.324044 2.510548 2.500474 1.763290 0.000000 3.389624 3.164412 4.767118 4.517128 5.266481 4.188525 5.252250 6.083283 4.161970 2.810567 2.179629 3.453067 1.093915 5.584662 6.197216 4.278586 3.208970 6.289931 5.211788 4.913171 6.657628 6.741515 6.168166 4.981530 4.192441 3.256170 2.637473 3.815985 3.081678 2.537513 1.768028 1.770336 0.000000 C9H20N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5042,-.6734,-.4692;-1.2829,-.8481,1.4553;2.7582,.8578,-.3545;-.6539,-1.9141,-.4718;1.8155,-1.481,-.4649;1.7691,-.0952,.176;.6568,-2.3774,-.0145;4.1233,.45,-.0064;2.4907,2.1837,.2135;-3.4208,.292,.1229;-3.1635,1.6812,-.4395;-1.452,-1.1165,.2678;-1.7731,2.2306,-.1142;1.7906,-1.3875,-1.5563;2.7449,-1.9967,-.2064;1.884,-.2001,1.2704;.7848,.3437,.006;.8032,-3.3862,-.4042;.6244,-2.4492,1.0731;-.8379,-1.9383,-1.466;4.8336,1.1974,-.3664;4.3759,-.5018,-.4747;4.2595,.3449,1.0844;3.2011,2.9114,-.1852;2.5754,2.1918,1.3142;1.4817,2.5086,-.0506;-3.3139,.2701,1.2072;-4.4166,-.0638,-.1436;-3.315,1.659,-1.524;-3.9365,2.3384,-.0257;-.9901,1.6128,-.5607;-1.656,3.2446,-.5058;-1.602,2.2619,.9658; 1.0429309 0.4395965 0.3362026 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= 406 RedAO= T EigKep= 1.29D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 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= 419 419 419 419 419 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -615.199286986799 -615.199286987 1 6.124730861503e+02 -3.183973205613e+03 1.081453734081e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324261300 LenY= 11324085298 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 5.5848 222.00 0.0041 0.000 52 53 0.64197 52 54 0.24117 52 55 0.11781 -614.994047808 2 Singlet-A 5.9508 208.35 0.0066 0.000 52 53 -0.19814 52 54 0.59368 52 55 -0.23684 52 57 0.18666 3 Singlet-A 6.0057 206.45 0.0387 0.000 52 53 -0.13138 52 54 0.20463 52 55 0.55142 52 56 -0.27386 52 57 -0.10829 52 58 -0.19307 4 Singlet-A 6.0493 204.96 0.0613 0.000 52 53 -0.15311 52 55 0.21566 52 56 0.60716 52 58 -0.14237 52 61 -0.14447 5 Singlet-A 6.2186 199.37 0.0037 0.000 52 54 -0.15507 52 55 0.13253 52 57 0.66185 52 58 -0.12214 6 Singlet-A 6.4613 191.89 0.0047 0.000 52 55 0.23943 52 58 0.62091 52 61 -0.12898 52 63 -0.11654 7 Singlet-A 6.5402 189.57 0.0054 0.000 52 56 0.11713 52 58 0.12456 52 59 0.18484 52 60 -0.35189 52 61 0.52910 52 64 0.10421 52 66 -0.10748 8 Singlet-A 6.6029 187.77 0.0062 0.000 51 53 0.59593 51 54 -0.27506 52 59 0.19225 9 Singlet-A 6.6090 187.60 0.0067 0.000 51 53 -0.18940 52 54 0.10099 52 59 0.59121 52 60 0.13151 52 61 -0.16437 52 62 0.11926 52 64 0.16779 10 Singlet-A 6.6784 185.65 0.0376 0.000 52 56 0.17316 52 60 0.52293 52 61 0.31678 52 62 0.24569 52 65 0.13413 PT4583.200S 2022-12-16T15:44:14.000 -19.16386 -19.10610 -14.33953 -14.30500 -10.32746 -10.21925 -10.20222 -10.18142 -10.17549 -10.17512 -10.16441 -10.16163 -10.15139 -1.10922 -1.02033 -0.93399 -0.91557 -0.79151 -0.77027 -0.71113 -0.69664 -0.68040 -0.62747 -0.59961 -0.58281 -0.56972 -0.54929 -0.50171 -0.48597 -0.47462 -0.46844 -0.46180 -0.44520 -0.44187 -0.42981 -0.42333 -0.40814 -0.40010 -0.39032 -0.38141 -0.37071 -0.36432 -0.35844 -0.35449 -0.34619 -0.33594 -0.33161 -0.32803 -0.30340 -0.29849 -0.26519 -0.22325 0.00808 0.01930 0.02044 0.02557 0.02736 0.03574 0.04075 0.04420 0.04619 0.05175 0.05782 0.06095 0.06900 0.07279 0.07929 0.08165 0.08703 0.08838 0.09213 0.10146 0.10551 0.11163 0.11611 0.12067 0.12534 0.12783 0.13095 0.13467 0.13798 0.14246 0.14802 0.15351 0.15774 0.16112 0.16692 0.17246 0.18137 0.18500 0.18856 0.19412 0.19761 0.20458 0.20582 0.21180 0.21334 0.21862 0.22589 0.22707 0.23407 0.23575 0.23960 0.24241 0.24335 0.24648 0.25542 0.25828 0.26018 0.26662 0.26857 0.27011 0.27204 0.27658 0.28178 0.28370 0.28712 0.29168 0.29402 0.29663 0.30098 0.30838 0.30883 0.31881 0.32823 0.33334 0.34093 0.34533 0.35106 0.36381 0.37392 0.38735 0.39762 0.40085 0.41514 0.42124 0.42732 0.43624 0.45076 0.46037 0.47629 0.48042 0.48882 0.50291 0.52276 0.52841 0.53310 0.54933 0.55502 0.55962 0.56872 0.57548 0.59529 0.60220 0.61238 0.61954 0.62560 0.63605 0.64645 0.65237 0.65384 0.66539 0.67192 0.67500 0.68117 0.68992 0.69679 0.69780 0.70796 0.71258 0.71488 0.71887 0.72578 0.73048 0.73206 0.74625 0.75288 0.76166 0.76797 0.77434 0.78278 0.79381 0.80063 0.82137 0.85306 0.87233 0.88953 0.90687 0.91003 0.92381 0.93162 0.95616 0.97550 0.99609 1.01556 1.02871 1.04196 1.04922 1.05958 1.06170 1.09416 1.10983 1.13844 1.14680 1.17009 1.18569 1.19904 1.20594 1.22163 1.23155 1.25129 1.26905 1.27683 1.28584 1.30091 1.31405 1.33218 1.37256 1.38855 1.40551 1.41225 1.46243 1.46742 1.47749 1.48868 1.50156 1.51058 1.52219 1.53630 1.54729 1.55032 1.56219 1.56586 1.57606 1.58979 1.59133 1.59664 1.60038 1.61110 1.62208 1.62844 1.62926 1.64726 1.65618 1.66491 1.66809 1.68122 1.69074 1.69829 1.69987 1.71179 1.71420 1.73180 1.73832 1.74790 1.76272 1.76498 1.78101 1.78853 1.80615 1.83004 1.83439 1.84219 1.85520 1.86221 1.89023 1.90115 1.91117 1.92063 1.94892 1.97664 1.99529 2.00499 2.02906 2.03672 2.05764 2.06446 2.09004 2.10778 2.11470 2.12407 2.14215 2.16163 2.17463 2.19319 2.21780 2.22029 2.24451 2.26448 2.26934 2.31875 2.32394 2.33462 2.34686 2.35474 2.40363 2.41002 2.42453 2.45367 2.46050 2.46650 2.47706 2.48788 2.50644 2.52314 2.52874 2.53465 2.54336 2.56461 2.57052 2.57663 2.59253 2.61344 2.61357 2.62140 2.62878 2.64531 2.65761 2.66664 2.67476 2.68758 2.69292 2.69552 2.71642 2.72733 2.74168 2.74720 2.74908 2.75759 2.78053 2.79396 2.80567 2.82762 2.84147 2.84241 2.85567 2.87014 2.88436 2.89148 2.89558 2.91773 2.93898 2.95889 2.97364 3.00013 3.03668 3.05463 3.07123 3.07676 3.09150 3.15576 3.17602 3.21624 3.31158 3.35129 3.36714 3.36968 3.40622 3.54705 3.55962 3.59411 3.63855 3.72908 3.77916 3.78810 3.80250 3.81671 3.82116 3.83010 3.83488 3.83843 3.85197 3.85983 3.86466 3.87717 3.98419 4.02118 4.11930 4.12190 4.16032 4.23577 4.32537 4.35457 4.81141 4.85557 4.87683 4.92541 5.06972 5.10890 5.21842 5.38237 5.69732 5.88087 23.81514 23.86656 23.87395 23.90834 23.90987 23.93074 23.94680 23.96349 24.00009 35.53822 35.61788 49.91169 50.02748 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 O O N N 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 -0.153491 -0.476504 -0.087004 -0.282465 -0.203435 -0.338964 -0.330063 -0.365210 -0.347168 -0.058943 -0.391949 0.095467 -0.401010 0.166948 0.164226 0.147845 0.156763 0.178930 0.178242 0.317009 0.148164 0.152454 0.134278 0.146269 0.135299 0.153664 0.180328 0.181506 0.167398 0.167638 0.150459 0.154097 0.159223 -0.00000 0.4867 -0.2128 -2.5190 2.5744 -73.2289 -75.7733 -89.3676 -7.3968 5.4074 5.6047 6.2277 3.6833 -9.9110 -7.3968 5.4074 5.6047 -31.9020 -14.8249 -12.9487 4.6923 11.2625 7.5999 -4.1341 -5.4168 -8.1729 -0.6249 -2830.3159 -1231.9541 -288.2629 -21.1564 -7.5848 -7.6310 9.5606 23.0452 23.1786 -697.2738 -590.2323 -255.8226 6.2308 1.2106 -10.2212 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2022-12-16T00:00:00.000 0 Electronic spectrum propamocarb CONF196 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-615.199287 RMSD=2.369e-09 PG=C01 [X(C9H20N2O2)] 0 -2.3049584064 0.9910549704 0.5749039047 0 -1.0020516871 1.2956646715 -1.2786314164 0 2.568798043 -1.4824939851 0.1519630777 0 -0.2531828749 1.8233930361 0.8205488605 0 2.0866211537 0.928045611 0.7246290306 0 1.8002899177 -0.2706627063 -0.1779110413 0 1.1379313224 2.1028324061 0.4621841521 0 3.9986161007 -1.2882448802 -0.1103896317 0 2.0743805548 -2.5947456129 -0.6669104739 0 -3.3663133837 0.356333057 -0.1953116488 0 -3.4001767191 -1.1386820093 0.0805404264 0 -1.1608606929 1.3557408747 -0.0612516723 0 -2.1291469202 -1.8741191307 -0.3490812707 0 2.0037279038 0.6307162816 1.7758873605 0 3.1063406289 1.2933393871 0.5720513699 0 1.9737407253 0.0206860902 -1.2300436802 0 0.7447216702 -0.5342514573 -0.0968426794 0 1.4597329988 2.9684660519 1.0436782768 0 1.1602669657 2.3897052966 -0.5896309673 0 -0.4659706051 1.6891240641 1.8000908362 0 4.5392551972 -2.2149638912 0.093562206 0 4.410745706 -0.5133450546 0.5367868555 0 4.1929123668 -1.001523726 -1.1589033048 0 2.6173963599 -3.510069791 -0.4211651735 0 2.1968401143 -2.4048805992 -1.7474865485 0 1.0127684698 -2.7621796783 -0.4710071517 0 -3.2169671659 0.567448405 -1.2539990224 0 -4.2850549602 0.8402973338 0.1376670394 0 -3.5847862448 -1.2988060207 1.1480864255 0 -4.2684762783 -1.5397036003 -0.4541789677 0 -1.2596850269 -1.5192920961 0.2098171166 0 -2.2224208403 -2.9479197232 -0.1661562906 0 -1.9270628787 -1.7274959249 -1.4141226412 Gaussian 16 16-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C9H20N2O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.305,.9911,.5749;-1.0021,1.2957,-1.2786;2.5688,-1.4825,.152;-.2532,1.8234,.8205;2.0866,.928,.7246;1.8003,-.2707,-.1779;1.1379,2.1028,.4622;3.9986,-1.2882,-.1104;2.0744,-2.5947,-.6669;-3.3663,.3563,-.1953;-3.4002,-1.1387,.0805;-1.1609,1.3557,-.0613;-2.1291,-1.8741,-.3491;2.0037,.6307,1.7759;3.1063,1.2933,.5721;1.9737,.0207,-1.23;.7447,-.5343,-.0968;1.4597,2.9685,1.0437;1.1603,2.3897,-.5896;-.466,1.6891,1.8001;4.5393,-2.215,.0936;4.4107,-.5133,.5368;4.1929,-1.0015,-1.1589;2.6174,-3.5101,-.4212;2.1968,-2.4049,-1.7475;1.0128,-2.7622,-.471;-3.217,.5674,-1.254;-4.2851,.8403,.1377;-3.5848,-1.2988,1.1481;-4.2685,-1.5397,-.4542;-1.2597,-1.5193,.2098;-2.2224,-2.9479,-.1662;-1.9271,-1.7275,-1.4141; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/propamocarb/gaussian/water/CONF19 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propamocarb CONF196 water 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 16 16 14 14 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 14.0030740 14.0030740 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 2 2 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 4.5500000 4.5500000 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 765 A 687 A 687 974 765 52 52 874.8738185939 33 33 33 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 -0.0311070041 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.286033 0.000000 5.481863 4.745075 0.000000 2.227759 2.290384 4.397667 0.000000 4.394583 3.699743 2.524112 2.507096 0.000000 4.360244 3.393830 1.472398 3.098184 1.527569 0.000000 3.619702 2.874280 3.872749 1.463458 1.532649 2.545961 0.000000 6.737944 5.748744 1.466609 5.350395 3.043834 2.423359 4.473339 0.000000 5.794711 4.997392 1.467006 5.210570 3.787689 2.390734 4.921283 2.391515 0.000000 1.456907 2.765078 6.223137 3.588289 5.559464 5.204538 4.875529 7.546790 6.207449 0.000000 2.445338 3.677553 5.979295 4.384640 5.898404 5.278741 5.589946 7.402767 5.713981 1.520629 0.000000 1.358915 1.229163 4.691630 1.349129 3.368482 3.380416 2.473171 5.797696 5.141979 2.425038 3.355114 0.000000 3.015606 3.490263 4.740791 4.308001 5.174716 4.247452 5.210383 6.160333 4.276676 2.555219 1.530019 3.384142 0.000000 4.487425 4.336698 2.724352 2.725582 1.095637 2.161296 2.154657 3.349632 4.046709 5.726976 5.933562 3.730330 5.279237 0.000000 5.419736 4.505987 2.858440 3.410148 1.093868 2.171247 2.131193 2.815397 4.209177 6.584989 6.963554 4.314391 6.188021 1.761830 0.000000 4.744125 3.237788 2.126872 3.523332 2.157959 1.105420 2.810257 2.658392 2.677262 5.449725 5.651615 3.601968 4.604353 3.067353 2.479914 0.000000 3.475392 2.792210 2.070827 2.719542 2.147981 1.090997 2.724213 3.340138 2.517659 4.207546 4.192491 2.684135 3.180879 2.539560 3.060188 1.761416 0.000000 4.278178 3.775152 4.672925 2.072453 2.158262 3.478536 1.091336 5.088948 5.852626 5.625750 6.435450 3.269444 6.186313 2.509409 2.395788 3.758114 3.752474 0.000000 3.914096 2.519379 4.186627 2.075369 2.172984 2.767074 1.090463 4.670462 5.068168 4.977953 5.804851 2.595361 5.390576 3.066129 2.517683 2.585367 2.994168 1.758506 0.000000 2.317382 3.149718 4.688849 1.011340 2.872557 3.590152 2.129237 5.696244 5.557969 3.764300 4.422997 2.014600 4.481272 2.687047 3.798175 4.232918 3.163468 2.432532 2.974262 0.000000 7.573210 6.701754 2.103004 6.309065 4.036356 3.369857 5.508925 1.092106 2.607328 8.318235 8.012062 6.727943 6.691763 4.166175 3.819737 3.651291 4.154459 6.103616 5.752155 6.573160 0.000000 6.882249 5.988876 2.116627 5.224279 2.741249 2.717382 4.190616 1.090485 3.352569 7.859705 7.849186 5.907108 6.738447 2.939044 2.228637 3.057102 3.720438 4.592213 4.501348 5.498106 1.763085 0.000000 7.014184 5.681466 2.141833 5.627268 3.421607 2.687219 4.647350 1.104238 2.696032 7.740425 7.694806 5.951842 6.433169 4.008707 3.072985 2.444319 3.638177 5.299288 4.584915 6.140067 1.777937 1.777958 0.000000 6.744024 6.077066 2.107582 6.182872 4.614264 3.349715 5.871439 2.634550 1.092280 7.127753 6.487401 6.170971 5.021076 4.727551 4.929329 3.678969 3.530948 6.742209 6.079388 6.439934 2.373981 3.621344 3.052755 0.000000 6.098530 4.913936 2.144075 5.520482 4.151132 2.678751 5.130634 2.678313 1.103943 6.401736 6.022586 5.315996 4.577271 4.654708 4.459179 2.490159 2.886612 6.099736 5.040155 6.036285 2.985371 3.700971 2.510009 1.776918 0.000000 5.117422 4.601941 2.108771 4.929323 4.024981 2.629401 4.955285 3.349301 1.092443 5.383074 4.734346 4.674380 3.267285 4.188350 4.681693 3.040386 2.274975 5.944270 5.155361 5.211397 3.613072 4.197518 3.699517 1.771060 1.777382 0.000000 2.087124 2.331685 6.297148 3.829512 5.672129 5.199352 4.926239 7.537644 6.192132 1.089813 2.173808 2.504321 2.821964 6.036545 6.621601 5.219480 4.271736 5.737223 4.787712 4.260705 8.349654 7.909300 7.574763 7.166559 6.195771 5.439684 0.000000 2.033393 3.604354 7.236772 4.205805 6.399256 6.193968 5.577462 8.556368 7.272502 1.090496 2.168555 3.172671 3.500417 6.502037 7.417996 6.458709 5.219486 6.192943 5.707991 4.250831 9.338363 8.809574 8.772077 8.178131 7.489990 6.435469 1.775385 0.000000 2.685137 4.392124 6.236393 4.577662 6.107622 5.640425 5.860518 7.687123 6.082750 2.142880 1.095160 3.792695 2.165960 5.945476 7.198765 6.188197 4.569358 6.608153 6.256221 4.368048 8.243265 8.057243 8.118077 6.768996 6.560103 5.089247 3.064019 2.467202 0.000000 3.364395 4.403245 6.864328 5.390541 6.918572 6.206183 6.583087 8.278058 6.433522 2.115624 1.095759 4.265591 2.167858 7.001747 7.966631 6.480899 5.125503 7.441744 6.702974 5.474131 8.850544 8.795699 8.507724 7.162309 6.649924 5.420911 2.487061 2.452542 1.758613 0.000000 2.743670 3.194657 3.829097 3.543950 4.177590 3.327590 4.351096 5.273106 3.611266 2.849558 2.177908 2.889474 1.092810 4.210104 5.206178 3.860023 2.254327 5.313241 4.666427 3.667818 5.841676 5.768243 5.645556 4.403759 4.069751 2.678122 3.213751 3.837412 2.516954 3.081255 0.000000 4.008928 4.553560 5.020403 5.255179 5.863825 4.832188 6.098924 6.438861 4.340275 3.496774 2.172857 4.433893 1.093256 5.868433 6.850469 5.249024 3.825511 7.072876 6.333415 5.334175 6.806243 7.100717 6.777205 4.879024 4.724972 3.254825 3.811868 4.324044 2.510548 2.500474 1.763290 0.000000 3.389624 3.164412 4.767118 4.517128 5.266481 4.188525 5.252250 6.083283 4.161970 2.810567 2.179629 3.453067 1.093915 5.584662 6.197216 4.278586 3.208970 6.289931 5.211788 4.913171 6.657628 6.741515 6.168166 4.981530 4.192441 3.256170 2.637473 3.815985 3.081678 2.537513 1.768028 1.770336 0.000000 C9H20N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5042,-.6734,-.4692;-1.2829,-.8481,1.4553;2.7582,.8578,-.3545;-.6539,-1.9141,-.4718;1.8155,-1.481,-.4649;1.7691,-.0952,.176;.6568,-2.3774,-.0145;4.1233,.45,-.0064;2.4907,2.1837,.2135;-3.4208,.292,.1229;-3.1635,1.6812,-.4395;-1.452,-1.1165,.2678;-1.7731,2.2306,-.1142;1.7906,-1.3875,-1.5563;2.7449,-1.9967,-.2064;1.884,-.2001,1.2704;.7848,.3437,.006;.8032,-3.3862,-.4042;.6244,-2.4492,1.0731;-.8379,-1.9383,-1.466;4.8336,1.1974,-.3664;4.3759,-.5018,-.4747;4.2595,.3449,1.0844;3.2011,2.9114,-.1852;2.5754,2.1918,1.3142;1.4817,2.5086,-.0506;-3.3139,.2701,1.2072;-4.4166,-.0638,-.1436;-3.315,1.659,-1.524;-3.9365,2.3384,-.0257;-.9901,1.6128,-.5607;-1.656,3.2446,-.5058;-1.602,2.2619,.9658; 1.0429309 0.4395965 0.3362026 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= 687 RedAO= T EigKep= 8.27D-06 NBF= 687 NBsUse= 687 1.00D-06 EigRej= -1.00D+00 NBFU= 687 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= 765 765 765 765 765 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -615.204459720969 -615.238686957796 -0.034227236828 -615.238700693596 -0.000013735800 -615.238843700670 -0.000143007074 -615.238849250916 -0.000005550246 -615.238851254361 -0.000002003446 -615.238851335329 -0.000000080968 -615.238851349116 -0.000000013786 -615.238851349252 -0.000000000136 -615.238851349329 -0.000000000077 -615.238851349 10 6.123347097679e+02 -3.184038255704e+03 1.081617596193e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323436788 LenY= 11322850798 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. PT3561.500S 2022-12-16T15:51:41.000 -19.16311 -19.10420 -14.33802 -14.30494 -10.32367 -10.21729 -10.20050 -10.18010 -10.17408 -10.17367 -10.16310 -10.16030 -10.15019 -1.10521 -1.01655 -0.93157 -0.91402 -0.79001 -0.76912 -0.70953 -0.69568 -0.67913 -0.62628 -0.59845 -0.58114 -0.56884 -0.54765 -0.50041 -0.48469 -0.47375 -0.46758 -0.46051 -0.44458 -0.44072 -0.42907 -0.42251 -0.40714 -0.39923 -0.38960 -0.38091 -0.36989 -0.36370 -0.35781 -0.35384 -0.34563 -0.33540 -0.33109 -0.32734 -0.30266 -0.29720 -0.26479 -0.22370 0.00670 0.01783 0.01914 0.02403 0.02786 0.03451 0.03998 0.04244 0.04504 0.05024 0.05651 0.05925 0.06764 0.07077 0.07750 0.07945 0.08512 0.08607 0.09033 0.09931 0.10309 0.10921 0.11360 0.11827 0.12249 0.12528 0.12844 0.13159 0.13524 0.13949 0.14502 0.15043 0.15406 0.15772 0.16463 0.16792 0.17589 0.18066 0.18403 0.18911 0.19319 0.19931 0.20099 0.20529 0.20632 0.21189 0.21709 0.21780 0.22560 0.22871 0.23126 0.23339 0.23654 0.23788 0.24643 0.24970 0.25137 0.25408 0.25806 0.26022 0.26537 0.26786 0.27329 0.27554 0.27776 0.28174 0.28367 0.28576 0.29307 0.29833 0.30009 0.30557 0.30864 0.31695 0.32005 0.32713 0.33351 0.33678 0.34267 0.35067 0.35247 0.36234 0.36960 0.37197 0.38064 0.38717 0.39157 0.39504 0.40027 0.40408 0.41212 0.41821 0.42356 0.43428 0.44068 0.44475 0.45240 0.45822 0.46809 0.47311 0.48590 0.48992 0.49705 0.50002 0.50371 0.51378 0.51681 0.52236 0.52507 0.53344 0.53904 0.54569 0.55871 0.56014 0.56525 0.57100 0.57319 0.58056 0.58093 0.58916 0.60112 0.60648 0.60901 0.61706 0.62213 0.62582 0.62914 0.63695 0.64305 0.64747 0.65271 0.65829 0.66029 0.66759 0.67528 0.67811 0.68760 0.69019 0.69780 0.70674 0.71068 0.72102 0.72525 0.72800 0.73690 0.73846 0.74604 0.75040 0.75571 0.76214 0.76874 0.77248 0.78350 0.79485 0.79700 0.80589 0.80871 0.81501 0.82607 0.83480 0.85469 0.85624 0.86546 0.87060 0.88266 0.88695 0.89993 0.90177 0.91017 0.91855 0.92737 0.93087 0.94272 0.94653 0.95793 0.97334 0.97994 0.99089 0.99692 1.00222 1.01761 1.03320 1.03575 1.04352 1.05324 1.06916 1.07028 1.07934 1.08461 1.08801 1.09938 1.10771 1.11478 1.12679 1.12871 1.13748 1.14433 1.15022 1.15738 1.16042 1.16539 1.16750 1.17386 1.17866 1.18663 1.19235 1.19536 1.20106 1.20484 1.21021 1.22507 1.22751 1.23078 1.24504 1.25178 1.26079 1.27038 1.27645 1.28114 1.28628 1.29566 1.30209 1.30832 1.31448 1.32163 1.32894 1.33596 1.34429 1.35169 1.36236 1.36358 1.36735 1.37419 1.38135 1.39014 1.40201 1.40865 1.41125 1.41282 1.42783 1.43749 1.43890 1.44467 1.45532 1.45893 1.46833 1.47092 1.47980 1.49680 1.49993 1.50266 1.50727 1.51780 1.52062 1.53136 1.53578 1.54090 1.54807 1.56566 1.57134 1.57757 1.58695 1.59846 1.60762 1.62230 1.62464 1.64213 1.64550 1.67687 1.67953 1.69106 1.70665 1.72031 1.73138 1.73893 1.76153 1.77130 1.79461 1.79881 1.82314 1.83094 1.85099 1.85868 1.87715 1.89967 1.91362 1.91552 1.92092 1.93241 1.94447 1.95725 1.96053 1.96563 1.98835 1.99149 2.00350 2.01805 2.02888 2.05105 2.05556 2.07603 2.08168 2.09692 2.10754 2.11723 2.13464 2.16198 2.17465 2.19362 2.20215 2.21651 2.23528 2.24657 2.26238 2.27496 2.28856 2.29555 2.30594 2.32664 2.34382 2.36301 2.36558 2.40749 2.42744 2.44291 2.44491 2.47257 2.48585 2.49064 2.53238 2.56893 2.63855 2.64867 2.68593 2.68958 2.71152 2.72371 2.73690 2.75527 2.76961 2.77360 2.80602 2.81595 2.82462 2.82725 2.83563 2.85187 2.86619 2.89376 2.90998 2.91597 2.92568 2.93879 2.95374 2.95748 2.97319 2.98091 2.99454 3.00827 3.02078 3.02431 3.03410 3.04065 3.05950 3.07044 3.07594 3.08536 3.10784 3.11911 3.13197 3.14437 3.15102 3.16103 3.16245 3.17626 3.19138 3.20692 3.21532 3.22275 3.22948 3.23525 3.24292 3.25152 3.25957 3.26693 3.27127 3.28628 3.29816 3.30403 3.31078 3.31412 3.32316 3.33234 3.34380 3.35797 3.36486 3.37273 3.39563 3.41427 3.43076 3.44187 3.44778 3.46274 3.47833 3.50246 3.52895 3.53585 3.56637 3.58668 3.59404 3.60422 3.61613 3.62588 3.64564 3.65031 3.67798 3.68829 3.70978 3.71410 3.73903 3.74709 3.75212 3.76737 3.79040 3.80868 3.82569 3.83799 3.85557 3.86317 3.88360 3.89180 3.90287 3.92508 3.93914 3.97014 3.98468 3.99096 3.99609 4.00665 4.01290 4.03570 4.05565 4.06442 4.09242 4.10166 4.11100 4.13028 4.16365 4.18273 4.19868 4.21853 4.23800 4.24706 4.25952 4.28142 4.28998 4.31041 4.32135 4.33424 4.33595 4.33986 4.34607 4.35619 4.36045 4.37341 4.38078 4.39342 4.40650 4.41667 4.42944 4.43971 4.44718 4.47727 4.48447 4.49293 4.49758 4.52168 4.53909 4.54311 4.55713 4.56381 4.57155 4.58146 4.59413 4.60909 4.61531 4.63621 4.64430 4.64817 4.65302 4.67597 4.69420 4.70966 4.71511 4.72473 4.73958 4.75099 4.76196 4.78014 4.78470 4.82892 4.84424 4.87559 4.88824 4.93267 4.94398 4.96720 4.98806 5.00155 5.00609 5.06965 5.10179 5.11147 5.12514 5.15595 5.21743 5.25424 5.27663 5.28900 5.35506 5.39409 5.43497 5.44836 5.49289 5.50758 5.53636 5.57681 5.59568 5.60893 5.61309 5.65646 5.69862 5.73420 5.77510 5.78410 5.78737 5.79781 5.80464 5.81441 5.82499 5.83381 5.84141 5.86183 5.88040 5.89815 5.92167 5.93143 5.96825 6.02067 6.07542 6.13614 6.29234 6.33647 6.41002 6.74590 7.02074 7.10959 7.17561 7.21147 7.22265 7.23825 7.25776 7.30408 7.31378 7.32847 7.34544 7.36729 7.37885 7.39177 7.41192 7.45524 7.47866 7.51216 7.53578 7.60546 7.62428 7.70282 7.76182 7.77539 7.79489 7.85009 7.90771 7.93789 7.97491 7.99749 8.03996 8.04848 8.06260 8.08478 8.10073 8.11435 8.15931 8.17286 8.20685 8.21834 8.28404 8.35663 8.38629 8.44318 8.48729 8.56419 8.61728 10.39128 10.63731 10.64657 10.66037 10.72440 10.83309 11.19279 11.29645 11.34564 11.37114 14.41940 14.42497 14.46139 14.46921 14.58404 14.68415 14.80599 14.97959 15.10953 15.18428 24.23840 24.28266 24.35977 24.36371 24.41493 24.46628 24.53693 24.54060 25.18293 35.99822 36.15915 50.22506 50.47943 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 O O N N 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 -0.665039 -0.828970 -0.754643 -0.900778 -0.078608 -0.178555 -0.089787 -0.195897 -0.216624 0.019182 -0.201395 1.266296 -0.586562 0.149969 0.158436 0.145734 0.272873 0.149992 0.172930 0.264004 0.145022 0.152304 0.138029 0.145563 0.142536 0.186487 0.189679 0.153616 0.160014 0.155752 0.200201 0.150691 0.177546 -0.00000 0.4571 -0.2598 -2.6261 2.6782 -73.3272 -75.7552 -88.9964 -7.1877 5.4416 5.5745 6.0324 3.6044 -9.6368 -7.1877 5.4416 5.5745 -32.5903 -15.5776 -13.0653 4.0175 10.6510 6.6092 -4.1174 -5.4131 -8.2354 -0.8929 -2836.9954 -1232.3291 -287.3411 -19.8517 -6.5199 -6.9193 9.5295 22.4987 22.7855 -697.3281 -588.4105 -255.5964 6.1848 1.1405 -9.7087 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2022-12-16T00:00:00.000 0 Single Point propamocarb CONF196water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-615.2388513 RMSD=5.966e-09 Dipole=0.1575182,-0.1376236,1.0327106 Quadrupole=6.6410468,-1.4789817,-5.1620651,4.8659057,-1.7520795,6.1806414 PG=C01 [X(C9H20N2O2)] 0 -2.3049584064 0.9910549704 0.5749039047 0 -1.0020516871 1.2956646715 -1.2786314164 0 2.568798043 -1.4824939851 0.1519630777 0 -0.2531828749 1.8233930361 0.8205488605 0 2.0866211537 0.928045611 0.7246290306 0 1.8002899177 -0.2706627063 -0.1779110413 0 1.1379313224 2.1028324061 0.4621841521 0 3.9986161007 -1.2882448802 -0.1103896317 0 2.0743805548 -2.5947456129 -0.6669104739 0 -3.3663133837 0.356333057 -0.1953116488 0 -3.4001767191 -1.1386820093 0.0805404264 0 -1.1608606929 1.3557408747 -0.0612516723 0 -2.1291469202 -1.8741191307 -0.3490812707 0 2.0037279038 0.6307162816 1.7758873605 0 3.1063406289 1.2933393871 0.5720513699 0 1.9737407253 0.0206860902 -1.2300436802 0 0.7447216702 -0.5342514573 -0.0968426794 0 1.4597329988 2.9684660519 1.0436782768 0 1.1602669657 2.3897052966 -0.5896309673 0 -0.4659706051 1.6891240641 1.8000908362 0 4.5392551972 -2.2149638912 0.093562206 0 4.410745706 -0.5133450546 0.5367868555 0 4.1929123668 -1.001523726 -1.1589033048 0 2.6173963599 -3.510069791 -0.4211651735 0 2.1968401143 -2.4048805992 -1.7474865485 0 1.0127684698 -2.7621796783 -0.4710071517 0 -3.2169671659 0.567448405 -1.2539990224 0 -4.2850549602 0.8402973338 0.1376670394 0 -3.5847862448 -1.2988060207 1.1480864255 0 -4.2684762783 -1.5397036003 -0.4541789677 0 -1.2596850269 -1.5192920961 0.2098171166 0 -2.2224208403 -2.9479197232 -0.1661562906 0 -1.9270628787 -1.7274959249 -1.4141226412