Gaussian 16 GINC-CIBELES22 ALCAMI Optimization Pymetrozine CONF1 water EM64L-G16RevC.01 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 57 57 418 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C10H11N5O)] C1[X(C10H11N5O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 206.1398999999999 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2731,-2.3557,.0481;1.293,-.0607,.1805;3.2457,-1.2564,.033;3.9936,-.1638,-.3148;-.0256,.2134,.1775;-3.9581,1.5931,.0714;2.1145,1.0867,.5371;3.465,.9718,-.0895;1.8792,-1.2952,.0872;4.2,2.222,-.4056;-.9563,-.6427,.0119;-2.3429,-.1792,-.013;-3.3667,-1.1073,-.1792;-2.7067,1.1633,.1092;-4.6786,-.6669,-.2204;-4.9225,.6895,-.093;2.2215,1.1713,1.6256;1.6089,1.9849,.19;3.668,2.7965,-1.1661;5.2072,2.0164,-.7601;4.2624,2.8555,.4818;3.6878,-2.1357,-.1914;-.8113,-1.7068,-.1251;-3.1346,-2.1609,-.2771;-1.944,1.9209,.2418;-5.4982,-1.3595,-.3513;-5.9374,1.067,-.1258; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461447/Gau-2236985.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461447/" chk=opt-b3lyp-pople.chk #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 Pymetrozine CONF1 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 5 6 6 7 7 7 8 10 10 10 11 11 12 12 13 13 14 15 15 16 9 5 7 9 4 9 22 8 11 14 16 8 17 18 10 19 20 21 12 23 13 14 15 24 25 16 26 27 1.222 1.3469 1.4555 1.3697 1.369 1.3681 1.0095 1.2726 1.2754 1.3236 1.3318 1.4932 1.097 1.0876 1.4842 1.0915 1.0874 1.0921 1.4622 1.0826 1.3918 1.3963 1.3844 1.0834 1.0832 1.3841 1.081 1.0833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 4 4 9 3 2 14 2 2 2 8 8 17 4 4 7 1 1 2 8 8 8 19 19 20 5 5 12 11 11 13 12 12 15 6 6 12 13 13 16 6 6 15 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 9 9 9 22 22 8 11 16 8 17 18 17 18 18 7 10 10 2 3 3 19 20 21 20 21 21 12 23 23 13 14 14 15 24 24 12 25 25 16 26 26 15 27 27 113.1196 127.0312 119.0546 125.3369 113.5486 114.9305 116.1246 125.3164 117.891 110.3028 111.0377 108.0838 109.5222 110.49 107.3549 121.2337 120.5479 118.1895 124.8928 121.2454 113.8612 110.5142 111.6417 110.1116 108.8896 106.776 108.7665 118.7759 125.3399 115.8814 119.2211 123.3954 117.3805 119.2405 120.1158 120.6435 123.7861 116.2341 119.9797 118.4255 121.2137 120.3606 123.2757 116.4731 120.2511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 5 5 5 9 9 9 5 5 7 7 9 22 4 4 22 22 3 3 2 2 16 16 14 14 2 2 17 17 18 18 4 4 4 7 7 7 5 5 23 23 11 11 14 14 11 11 13 13 12 12 24 24 13 13 26 26 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 5 5 7 7 7 7 7 7 9 9 9 9 4 4 9 9 9 9 8 8 11 11 14 14 16 16 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 8 17 18 8 17 18 1 3 1 3 8 8 1 2 1 2 7 10 12 23 12 25 15 27 4 10 4 10 4 10 19 20 21 19 20 21 13 14 13 14 15 24 15 24 6 25 6 25 16 26 16 26 6 27 6 27 -173.6714 -4.0771 -152.3396 86.056 -31.4468 37.1544 -84.45 158.0472 -3.5949 176.1294 165.4509 -14.8248 27.2436 178.0124 160.0001 -19.7354 9.5819 -170.1536 0.8634 178.8745 -177.8358 1.5229 -0.0103 179.8719 0.2283 -179.6878 -30.3117 151.6317 92.1871 -85.8695 -149.7558 32.1876 117.3562 -3.9987 -124.9209 -64.5733 174.0718 53.1496 -179.3349 1.3172 1.2465 -178.1014 -179.1559 0.696 0.2309 -179.9172 179.1422 -0.7358 -0.2168 179.9052 -0.0363 179.8036 -179.8874 -0.0475 -0.2054 179.7076 179.9533 -0.1337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 434 A 418 A 664 434 1021.3025777743 27 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= 418 RedAO= T EigKep= 2.59D-06 NBF= 418 NBsUse= 417 1.00D-06 EigRej= 6.40D-07 NBFU= 417 Berny optimization. local minimum Step number 24 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00285 0.00597 0.00712 0.00876 0.01217 0.01389 0.01905 0.01986 0.02107 0.02190 0.02248 0.02298 0.02316 0.02364 0.02393 0.02513 0.02582 0.02936 0.03890 0.04565 0.05413 0.06989 0.07326 0.07614 0.09471 0.11080 0.14573 0.15792 0.15936 0.15999 0.16004 0.16043 0.16066 0.16076 0.16220 0.21096 0.21291 0.22018 0.22616 0.22904 0.23211 0.23620 0.24581 0.24857 0.25121 0.26457 0.30796 0.31924 0.33723 0.34142 0.34523 0.34611 0.34747 0.35095 0.35269 0.35609 0.35618 0.35655 0.35882 0.35918 0.38511 0.40420 0.43237 0.45340 0.45870 0.46075 0.47889 0.48596 0.52897 0.56335 0.59547 0.66304 0.75903 0.85827 0.94335 -1.00080867e-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 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 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 2.33131 2.63807 2.77707 2.61058 2.63429 2.60560 1.91088 2.41974 2.42364 2.52278 2.54166 2.83957 2.07802 2.05589 2.81619 2.06877 2.06008 2.07038 2.76615 2.05513 2.64459 2.65218 2.62657 2.04959 2.04783 2.62807 2.04640 2.04969 1.96061 2.11572 2.04960 2.18150 1.98077 1.99902 2.01695 2.04278 2.05079 1.91014 1.93537 1.88808 1.91280 1.92849 1.88886 2.11389 2.10110 2.06762 2.18273 2.11336 1.98707 1.92131 1.94196 1.91573 1.90912 1.86733 1.90682 2.11602 2.13574 2.03102 2.08172 2.14655 2.05492 2.07777 2.09547 2.10994 2.15883 2.03321 2.09113 2.06965 2.11560 2.09794 2.15426 2.02948 2.09944 2.80500 -0.92564 -2.94204 1.22888 -0.83988 0.76441 -1.34785 2.86658 0.23993 -2.89447 2.76401 -0.37038 0.48625 3.08623 2.85641 -0.29206 0.26135 -2.88712 0.00809 3.11263 3.11810 -0.05560 0.00765 -3.12679 0.00640 -3.14052 -0.58309 2.59486 1.54280 -1.56243 -2.66042 0.51753 2.05241 -0.06701 -2.17977 -1.12526 3.03850 0.92574 2.99896 -0.14535 -0.11237 3.02651 -3.12832 0.01004 0.01584 -3.12898 3.12548 -0.02349 -0.01878 3.11543 -0.00326 3.13843 3.14159 0.00009 -0.00849 3.13864 3.13300 -0.00305 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00001 0.00000 0.00000 -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 -0.00004 -0.00002 0.00003 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00006 -0.00002 -0.00003 -0.00005 0.00005 0.00003 -0.00002 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00015 -0.00015 -0.00015 -0.00015 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00006 0.00003 -0.00002 -0.00002 -0.00001 -0.00000 0.00004 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00006 0.00019 0.00008 0.00008 0.00008 -0.00006 -0.00006 -0.00006 -0.00003 -0.00005 0.00009 0.00008 0.00002 -0.00007 -0.00007 -0.00006 0.00001 0.00002 0.00000 0.00000 0.00008 0.00005 -0.00002 0.00009 -0.00003 0.00006 0.00002 0.00002 0.00003 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00008 -0.00004 -0.00006 -0.00003 -0.00003 -0.00001 -0.00001 0.00006 -0.00005 0.00004 -0.00007 -0.00003 -0.00002 -0.00003 -0.00002 0.00005 -0.00004 0.00004 -0.00005 -0.00000 -0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00005 0.00003 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00016 0.00011 0.00010 0.00010 -0.00003 -0.00004 -0.00004 -0.00007 -0.00006 0.00008 0.00008 0.00008 -0.00008 -0.00011 -0.00011 0.00006 0.00005 -0.00002 -0.00001 0.00005 0.00002 -0.00001 0.00007 -0.00001 0.00005 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00021 -0.00024 -0.00019 -0.00021 -0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00005 0.00002 -0.00008 -0.00003 -0.00002 -0.00003 -0.00002 0.00003 -0.00003 0.00002 -0.00004 2.33131 2.63805 2.77704 2.61057 2.63433 2.60561 1.91088 2.41974 2.42364 2.52278 2.54165 2.83957 2.07802 2.05589 2.81619 2.06877 2.06007 2.07038 2.76615 2.05513 2.64459 2.65218 2.62657 2.04959 2.04783 2.62807 2.04640 2.04969 1.96062 2.11577 2.04963 2.18148 1.98073 1.99900 2.01694 2.04281 2.05079 1.91014 1.93539 1.88808 1.91280 1.92848 1.88886 2.11389 2.10110 2.06762 2.18274 2.11336 1.98707 1.92132 1.94196 1.91573 1.90912 1.86733 1.90682 2.11601 2.13574 2.03102 2.08172 2.14655 2.05491 2.07777 2.09547 2.10994 2.15883 2.03321 2.09112 2.06965 2.11560 2.09793 2.15425 2.02948 2.09944 2.80502 -0.92548 -2.94193 1.22898 -0.83978 0.76438 -1.34789 2.86653 0.23986 -2.89453 2.76409 -0.37030 0.48633 3.08615 2.85631 -0.29217 0.26141 -2.88707 0.00807 3.11262 3.11815 -0.05558 0.00764 -3.12671 0.00639 -3.14047 -0.58309 2.59485 1.54282 -1.56242 -2.66042 0.51752 2.05240 -0.06703 -2.17978 -1.12527 3.03849 0.92574 2.99874 -0.14558 -0.11256 3.02630 -3.12834 0.01003 0.01585 -3.12897 3.12552 -0.02355 -0.01877 3.11535 -0.00329 3.13841 3.14156 0.00008 -0.00846 3.13860 3.13302 -0.00310 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000484 0.000132 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.458631e-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 1 2 2 2 3 3 3 4 5 6 6 7 7 7 8 10 10 10 11 11 12 12 13 13 14 15 15 16 9 5 7 9 4 9 22 8 11 14 16 8 17 18 10 19 20 21 12 23 13 14 15 24 25 16 26 27 1.2337 1.396 1.4696 1.3815 1.394 1.3788 1.0112 1.2805 1.2825 1.335 1.345 1.5026 1.0996 1.0879 1.4903 1.0947 1.0901 1.0956 1.4638 1.0875 1.3995 1.4035 1.3899 1.0846 1.0837 1.3907 1.0829 1.0846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 4 4 9 3 2 14 2 2 2 8 8 17 4 4 7 1 1 2 8 8 8 19 19 20 5 5 12 11 11 13 12 12 15 6 6 12 13 13 16 6 6 15 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 9 9 9 22 22 8 11 16 8 17 18 17 18 18 7 10 10 2 3 3 19 20 21 20 21 21 12 23 23 13 14 14 15 24 24 12 25 25 16 26 26 15 27 27 112.3347 121.222 117.4334 124.991 113.4896 114.5353 115.5624 117.0429 117.5015 109.4432 110.8887 108.1787 109.5951 110.4944 108.224 121.1168 120.3841 118.4661 125.0615 121.0866 113.8506 110.083 111.2661 109.7635 109.3847 106.9902 109.2526 121.2388 122.3686 116.3687 119.2737 122.9881 117.738 119.0472 120.0618 120.8907 123.6919 116.4942 119.8127 118.5824 121.2147 120.2029 123.4299 116.2805 120.2889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 5 5 5 9 9 9 5 5 7 7 9 22 4 4 22 22 3 3 2 2 16 16 14 14 2 2 17 17 18 18 4 4 4 7 7 7 5 5 23 23 11 11 14 14 11 11 13 13 12 12 24 24 13 13 26 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 5 5 7 7 7 7 7 7 9 9 9 9 4 4 9 9 9 9 8 8 11 11 14 14 16 16 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 11 11 8 17 18 8 17 18 1 3 1 3 8 8 1 2 1 2 7 10 12 23 12 25 15 27 4 10 4 10 4 10 19 20 21 19 20 21 13 14 13 14 15 24 15 24 6 25 6 25 16 26 16 26 6 27 6 160.7146 -53.0355 -168.5667 70.4095 -48.1217 43.7977 -77.2261 164.2427 13.7467 -165.8407 158.3663 -21.2212 27.8603 176.8282 163.6603 -16.7339 14.9743 -165.42 0.4633 178.3404 178.654 -3.1856 0.4383 -179.1516 0.3669 -179.9386 -33.4088 148.6744 88.3961 -89.5208 -152.431 29.6521 117.5945 -3.8396 -124.8915 -64.4729 174.0931 53.0411 171.8275 -8.3279 -6.4383 173.4062 -179.2397 0.5755 0.9076 -179.2773 179.077 -1.346 -1.0761 178.5009 -0.1868 179.8189 179.9996 0.0053 -0.4866 179.8306 179.5078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0211525684 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 0 206.1398999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2731,-2.3557,.048;1.293,-.0607,.1805;3.2457,-1.2564,.033;3.9936,-.1638,-.3148;-.0256,.2134,.1775;-3.9581,1.5931,.0715;2.1145,1.0867,.5371;3.465,.9718,-.0895;1.8792,-1.2952,.0872;4.2,2.222,-.4056;-.9563,-.6427,.0119;-2.3429,-.1792,-.013;-3.3667,-1.1073,-.1792;-2.7067,1.1633,.1092;-4.6786,-.6669,-.2204;-4.9225,.6896,-.093;2.2215,1.1714,1.6256;1.6089,1.9848,.19;3.668,2.7965,-1.1661;5.2072,2.0164,-.7602;4.2624,2.8555,.4818;3.6878,-2.1358,-.1914;-.8113,-1.7068,-.1251;-3.1346,-2.1609,-.2771;-1.944,1.9209,.2418;-5.4982,-1.3595,-.3513;-5.9374,1.067,-.1258; 0.000000 2.298833 0.000000 2.258250 2.294367 0.000000 3.512401 2.747490 1.368968 0.000000 2.881609 1.346871 3.589242 4.066754 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4.75590 4.97182 5.05364 5.23029 5.25204 5.35906 5.59583 5.83280 23.69376 23.83905 23.88911 23.92492 23.93483 23.98186 23.99332 24.03001 24.08421 24.16285 35.49703 35.56877 35.61622 35.63315 35.67378 50.02715 1-A. -1.6720 -1.2062 0.1061 2.0644 -82.9548 -97.0845 -94.6722 23.0303 -4.4325 -1.6169 8.6157 -5.5140 -3.1017 23.0303 -4.4325 -1.6169 49.8095 -4.5938 3.7844 -45.5971 41.8483 -3.1637 -16.3590 -0.4963 -5.1368 2.0113 -5275.6461 -1081.2265 -145.2422 264.3937 -86.1294 119.1965 -7.6822 -5.5824 -1.2400 -1047.0811 -1016.1284 -193.3848 -9.0294 0.3327 8.7274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1398999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0563,-2.1172,.7422;1.2724,.1102,.1253;3.1309,-1.2051,.5331;4.0012,-.2805,-.0421;-.0714,.4434,.3039;-4.197,1.1406,.936;2.1639,1.2623,.3189;3.5457,.9108,-.1556;1.7549,-1.1347,.4804;4.399,1.9933,-.722;-.9416,-.3537,-.1986;-2.3761,-.1085,-.0409;-3.2875,-.9022,-.7465;-2.8927,.8932,.7953;-4.648,-.6549,-.6057;-5.0535,.3737,.2379;2.2012,1.5556,1.3781;1.7664,2.0987,-.252;3.9524,2.3808,-1.6434;5.4065,1.6337,-.9317;4.4534,2.8296,-.0163;3.5025,-2.1451,.5612;-.6622,-1.2256,-.7854;-2.9298,-1.695,-1.3944;-2.2181,1.5113,1.376;-5.3837,-1.2455,-1.1373;-6.1081,.5924,.3662; 0.000000 2.321306 0.000000 2.275899 2.313010 0.000000 3.558297 2.761723 1.394007 0.000000 2.832011 1.396006 3.608958 4.150941 0.000000 6.184496 5.624394 7.704713 8.377814 4.231576 0.000000 3.581481 1.469562 2.658691 2.426145 2.380686 6.391979 0.000000 4.021444 2.426445 2.263466 1.280469 3.676018 7.822651 1.502635 0.000000 1.233678 1.381461 1.378826 2.459442 2.420040 6.388211 2.436943 2.792031 0.000000 5.496755 3.746970 3.662420 2.406414 4.841450 8.795892 2.571670 1.490262 4.268686 0.000000 2.826031 2.285124 4.224344 4.945825 1.282535 3.757399 3.538809 4.662201 2.888202 5.856964 0.000000 4.053249 3.658791 5.644299 6.379601 2.394738 2.414678 4.756044 6.009907 4.288253 7.126208 1.463782 0.000000 4.749830 4.751610 6.551704 7.349039 3.641018 2.798392 5.961379 7.094249 5.194696 8.213810 2.470728 1.399457 0.000000 4.965886 4.290732 6.383981 7.043116 2.898879 1.334997 5.092428 6.508259 5.080490 7.528712 2.519817 1.403475 2.399276 0.000000 6.040977 6.014223 7.880999 8.675645 4.793588 2.409157 7.136715 8.354052 6.511998 9.427334 3.740854 2.403996 1.389919 2.727728 0.000000 6.617237 6.332371 8.340452 9.082623 4.982964 1.344986 7.272341 8.624881 6.977625 9.638130 4.198479 2.734751 2.390715 2.291174 1.390713 0.000000 3.899317 2.126310 3.033047 2.937379 2.748752 6.426896 1.099639 2.139024 2.870945 3.071190 4.000998 5.072867 6.378106 5.169751 7.465448 7.438218 0.000000 4.389406 2.083457 3.659675 3.270960 2.535154 6.155656 1.087932 2.141547 3.315322 2.676273 3.653813 4.698575 5.898484 4.925207 6.989451 7.051710 1.772305 0.000000 5.857501 3.932716 4.274382 3.106256 4.872038 8.637383 2.881018 2.130677 4.658110 1.094748 5.789261 6.986676 7.999880 7.417249 9.179262 9.416635 3.588418 2.606535 0.000000 5.983010 4.530953 3.922142 2.535855 5.740373 9.795914 3.495208 2.141910 4.795093 1.090145 6.692219 8.024813 9.058229 8.509319 10.316871 10.600346 3.951600 3.732108 1.783007 0.000000 6.048765 4.187419 4.281358 3.142956 5.125552 8.865116 2.794795 2.127296 4.821286 1.095597 6.266793 7.434729 8.624473 7.640312 9.763468 9.822288 2.939415 2.794591 1.760613 1.782243 0.000000 2.453035 3.201446 1.011193 2.022241 4.420284 8.379637 3.668855 3.139125 2.020300 4.424592 4.851373 6.250354 7.025561 7.084097 8.367305 8.924836 4.006938 4.656728 5.054306 4.487075 5.097646 0.000000 2.466075 2.521183 4.015744 4.815923 2.078717 4.588825 3.923761 4.760976 2.729959 5.998414 1.087530 2.177030 2.645460 3.458814 4.030463 4.784175 4.540318 4.151364 5.919143 6.710186 6.573117 4.472465 0.000000 4.542246 4.819412 6.378644 7.201981 3.953122 3.882972 6.134070 7.089172 5.076906 8.232051 2.679972 2.157662 1.084595 3.390467 2.157807 3.384383 6.676821 6.144250 8.002370 8.988258 8.768301 6.738007 2.394425 0.000000 4.928375 3.963668 6.058055 6.625790 2.626361 2.060898 4.514558 5.993909 4.856648 6.958399 2.754381 2.157857 3.387245 1.083665 3.811028 3.260197 4.419486 4.344131 6.924385 7.967106 6.941574 6.837928 3.818753 4.296739 0.000000 6.765021 6.909126 8.676982 9.497777 5.757576 3.376429 8.085560 9.238357 7.320410 10.313275 4.627002 3.397170 2.159781 3.809748 1.082910 2.149888 8.467817 7.943051 10.028394 11.169680 10.706658 9.091641 4.734664 2.507971 4.892622 0.000000 7.668835 7.400138 9.413647 10.155127 6.038796 2.068162 8.299207 9.673072 8.051168 10.655746 5.282669 3.819028 3.380438 3.257779 2.152238 1.084647 8.425887 8.041063 10.413902 11.634212 10.802624 9.994699 5.855676 4.293415 4.122645 2.482540 0.000000 C10H11N5O 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 0 206.1398999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9856,2.225,.5406;-1.2971,-.0177,.0294;-3.0971,1.3887,.3925;-4.0098,.4746,-.1316;.0343,-.3963,.2112;4.1354,-1.2297,.8379;-2.2317,-1.1229,.284;-3.6033,-.7381,-.1939;-1.7256,1.2605,.3308;-4.5052,-1.8101,-.7021;.93,.3411,-.3354;2.3552,.0458,-.1794;3.2899,.7688,-.9291;2.8405,-.9366,.6976;4.6409,.4736,-.7891;5.0141,-.5308,.0974;-2.2692,-1.3656,1.3558;-1.874,-2,-.2512;-4.0844,-2.2571,-1.6085;-5.4998,-1.4202,-.9191;-4.5853,-2.6103,.042;-3.4306,2.3432,.3804;.6793,1.1958,-.9594;2.9571,1.5449,-1.6097;2.148,-1.4997,1.3122;5.3938,1.0091,-1.354;6.0605,-.7857,.2263; 1.5093301 0.2265481 0.2073792 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= 431 431 431 431 431 MxSgAt= 27 MxSgA2= 27. 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= 418 RedAO= T EigKep= 1.33D-06 NBF= 418 NBsUse= 418 1.00D-06 EigRej= -1.00D+00 NBFU= 418 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= 432 432 432 432 432 MxSgAt= 27 MxSgA2= 27. 1 -6.57816281e-01 -4.74545445e-01 4.17343578e-02 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 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.009079891 -0.016329435 -0.000950878 0.002423761 -0.001200142 -0.000433968 0.003041312 -0.010741881 0.003115579 0.014187065 -0.000113997 -0.005558267 -0.002784168 0.011648167 0.001880237 -0.002716817 0.012429972 0.001203350 0.002434968 0.007498358 0.002285415 -0.001642019 0.011155636 0.000864105 0.002584211 0.005387123 0.000721210 0.002131741 0.002530088 -0.001026177 -0.008380620 -0.007637840 -0.001598629 0.002525786 -0.001803917 -0.000007946 -0.000521532 -0.005792265 -0.000757076 0.008890406 0.003593223 0.001038147 -0.003107566 -0.003515530 -0.000591781 -0.010362900 -0.002497682 -0.000962690 0.000167726 -0.000870308 0.001504821 -0.000559448 0.000053938 -0.000543287 -0.001618562 0.000862959 -0.001480399 0.001711490 -0.001187288 -0.000584866 -0.000375825 0.001166906 0.002168621 -0.000441158 -0.002077580 0.000044803 0.002545707 -0.000662818 -0.000060753 0.000450066 -0.001043990 -0.000139775 0.000959672 -0.000272734 -0.000078529 -0.001148263 -0.000875242 -0.000108428 -0.001315144 0.000296280 0.000057159 0.016329435 0.004609023 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -736.860459295933 -736.860460336706 -0.000001040773 -736.860460339886 -0.000000003180 -736.860460351095 -0.000000011210 -736.860460351835 -0.000000000740 -736.860460351933 -0.000000000098 -736.860460352012 -0.000000000078 -736.860460352008 0.000000000004 -736.860460352 8 7.338267598451e+02 -3.747759805375e+03 1.261762506099e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415192630 LenY= 1415003833 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) PT33766.700S 2024-08-22T20:05:02.000 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 O N N N N N C C C C C C C C C C H H H H H H H H H H H -0.490067 0.044183 -0.359319 -0.104818 -0.001816 -0.208494 -0.357219 0.221554 0.481822 -0.715532 -0.046633 0.264016 -0.304612 -0.239811 -0.169563 -0.214912 0.226357 0.210764 0.188108 0.169392 0.183181 0.367910 0.175018 0.174606 0.162569 0.172813 0.170503 -0.00000 -19.11185 -14.38886 -14.37521 -14.35990 -14.35727 -14.32482 -10.32092 -10.23122 -10.22964 -10.22096 -10.21760 -10.21507 -10.20184 -10.19931 -10.18692 -10.16953 -1.08902 -1.01798 -1.01254 -0.95630 -0.88278 -0.86551 -0.81895 -0.77886 -0.74371 -0.71506 -0.69229 -0.64892 -0.63496 -0.60299 -0.56286 -0.54792 -0.52664 -0.51733 -0.50966 -0.48663 -0.47816 -0.47057 -0.44868 -0.44340 -0.43309 -0.42675 -0.41653 -0.41176 -0.40572 -0.39456 -0.38428 -0.37542 -0.36085 -0.33886 -0.31755 -0.30201 -0.28735 -0.28162 -0.27243 -0.25676 -0.23607 -0.07265 -0.04222 -0.02414 0.00534 0.01317 0.01693 0.02132 0.02556 0.02979 0.03704 0.04156 0.04545 0.05216 0.05522 0.05736 0.06182 0.06495 0.07283 0.07871 0.08172 0.08720 0.09054 0.09775 0.10148 0.10815 0.10964 0.12044 0.12175 0.12483 0.12969 0.13297 0.13868 0.14213 0.14783 0.14987 0.15712 0.15883 0.16489 0.16613 0.17094 0.17339 0.17918 0.18118 0.18894 0.19407 0.19862 0.20269 0.20531 0.20772 0.21196 0.21416 0.21593 0.22120 0.22381 0.22711 0.23066 0.23780 0.24224 0.24498 0.24815 0.25212 0.25649 0.25870 0.26117 0.26272 0.26836 0.27688 0.27810 0.28230 0.28428 0.28842 0.29161 0.29881 0.30345 0.30409 0.30908 0.31285 0.31849 0.32623 0.33169 0.33867 0.34405 0.35263 0.36140 0.36567 0.36847 0.37972 0.39298 0.40546 0.40825 0.42214 0.42652 0.44293 0.44433 0.45701 0.46994 0.47775 0.48865 0.51000 0.51099 0.52054 0.53447 0.54758 0.55088 0.55502 0.57039 0.57459 0.58888 0.59423 0.60594 0.60868 0.61650 0.63347 0.63692 0.64556 0.64846 0.65156 0.66152 0.66685 0.67657 0.68526 0.70100 0.71188 0.71395 0.72264 0.72696 0.73625 0.74174 0.74744 0.75062 0.75729 0.76933 0.78166 0.79424 0.80244 0.82063 0.83358 0.84320 0.84450 0.85085 0.86552 0.87212 0.88705 0.89356 0.89921 0.90352 0.90842 0.91508 0.92788 0.94219 0.95678 0.96032 0.96529 0.98707 0.99473 1.00367 1.00588 1.02108 1.03016 1.03714 1.04418 1.06075 1.07914 1.08899 1.10294 1.10421 1.11277 1.14685 1.15519 1.18163 1.19450 1.19848 1.22691 1.24407 1.26871 1.27575 1.29215 1.29319 1.31161 1.34075 1.37615 1.38185 1.39880 1.43387 1.44448 1.45635 1.46058 1.47921 1.49272 1.52005 1.52406 1.53414 1.53823 1.55255 1.57129 1.58256 1.58484 1.58985 1.60583 1.61099 1.62186 1.63111 1.65446 1.65481 1.66757 1.68316 1.70242 1.71217 1.74517 1.74834 1.75708 1.76462 1.78149 1.78769 1.80480 1.82860 1.83596 1.84468 1.85121 1.87039 1.88455 1.89693 1.92051 1.93969 1.94719 1.94848 1.96796 1.98991 2.00094 2.02285 2.02876 2.05202 2.05813 2.07470 2.08252 2.09981 2.13313 2.14713 2.16517 2.17302 2.17986 2.20587 2.23056 2.27207 2.29907 2.32735 2.33324 2.36033 2.36385 2.39651 2.40112 2.41432 2.43722 2.44754 2.46825 2.48348 2.49288 2.49826 2.51166 2.52947 2.54513 2.56021 2.57601 2.59091 2.62236 2.63412 2.65462 2.67238 2.68444 2.69876 2.70925 2.71505 2.72237 2.73383 2.74662 2.75517 2.77048 2.77737 2.78411 2.80034 2.80760 2.83690 2.84425 2.85721 2.87443 2.88366 2.89193 2.90107 2.90727 2.93384 2.94261 2.97761 2.98485 2.99254 2.99990 3.01874 3.04659 3.06377 3.09058 3.16417 3.21842 3.23869 3.25775 3.28702 3.34237 3.34676 3.37664 3.41419 3.47857 3.50582 3.53357 3.55384 3.61641 3.62707 3.67294 3.68898 3.75325 3.76495 3.80646 3.83166 3.86394 3.89226 3.91756 3.92082 3.97545 3.98625 4.02513 4.04792 4.07393 4.12750 4.15453 4.26236 4.28515 4.43552 4.46250 4.55741 4.62924 4.72992 4.94651 5.06551 5.19758 5.21093 5.28152 5.48747 5.79845 23.68398 23.81464 23.86961 23.89781 23.91395 23.96357 23.96935 24.00217 24.05059 24.13328 35.47858 35.54113 35.59180 35.61605 35.64657 50.01428 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 O N N N N N C C C C C C C C C C H H H H H H H H H H H -0.483296 0.060398 -0.329806 -0.124582 0.069338 -0.189529 -0.345649 0.230003 0.308630 -0.697861 -1.344651 1.561898 -0.414283 -0.226075 -0.060755 -0.225630 0.220532 0.206921 0.188782 0.171408 0.184871 0.361512 0.173677 0.180826 0.169090 0.177479 0.176750 -0.00000 -5.53374237e-01 -8.36418172e-01 -1.56229855e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4065 -2.1260 -3.9710 4.7188 -81.3497 -96.3512 -93.9803 20.1499 -11.2742 -2.9210 9.2107 -5.7908 -3.4199 20.1499 -11.2742 -2.9210 46.2986 -8.2339 -4.9549 -47.3379 19.5061 -46.8842 -12.1282 4.3771 -15.5978 -3.1264 -5427.7022 -841.5797 -287.5094 294.8483 -224.5210 37.7737 -7.3083 -25.1599 -1.6513 -1046.3320 -1055.4431 -181.9538 31.2059 -30.8456 44.7141 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -736.8604604 6.83E-9 2.815E-6 5.7696839,-2.8598593,-2.9098247,15.7667319,7.4925254,2.3783352 C01 [X(C10H11N5O1)] 0.5052058 0.7847023 -1.604869 0.000000113 -0.000001685 -0.000000018 0.000007814 -0.000003165 0.000006452 -0.000009646 -0.000004695 0.000005779 0.000004062 0.000002917 -0.000002086 0.000000824 0.000001345 -0.000002859 -0.000001674 -0.000003469 -0.000003293 -0.000005847 -0.000004006 -0.000000472 -0.000001177 0.000001912 0.000001510 0.000004341 0.000009501 -0.000004583 -0.000000407 0.000002310 0.000001564 -0.000002067 -0.000001065 0.000000678 0.000001449 0.000001576 -0.000001570 -0.000000878 -0.000000041 -0.000002333 0.000000174 -0.000000644 -0.000003515 0.000000989 -0.000000457 -0.000002633 0.000000618 -0.000002787 0.000002453 -0.000000047 0.000000728 0.000000952 -0.000000046 0.000000632 0.000001480 0.000000394 0.000001527 0.000002495 -0.000000593 0.000001946 0.000002388 -0.000000571 0.000000688 0.000002093 0.000001556 0.000001448 -0.000000404 0.000000809 -0.000000203 0.000001079 0.000000593 0.000000059 -0.000000877 -0.000000907 -0.000002697 0.000001123 0.000000568 -0.000000681 -0.000002150 -0.000000444 -0.000000993 -0.000003251 206.1398999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0563,-2.1172,.7422;1.2724,.1102,.1253;3.1309,-1.2051,.5331;4.0012,-.2805,-.0421;-.0714,.4433,.3039;-4.197,1.1406,.936;2.1639,1.2623,.3189;3.5457,.9108,-.1556;1.7549,-1.1347,.4804;4.399,1.9933,-.722;-.9416,-.3537,-.1986;-2.3761,-.1085,-.0409;-3.2875,-.9022,-.7465;-2.8927,.8932,.7953;-4.648,-.6549,-.6057;-5.0535,.3737,.2379;2.2012,1.5556,1.3781;1.7664,2.0987,-.252;3.9524,2.3808,-1.6434;5.4065,1.6337,-.9317;4.4534,2.8296,-.0163;3.5025,-2.1451,.5612;-.6622,-1.2256,-.7854;-2.9298,-1.695,-1.3944;-2.2181,1.5113,1.376;-5.3837,-1.2455,-1.1373;-6.1081,.5924,.3662; Gaussian 16 GINC-CIBELES22 ALCAMI Optimization Pymetrozine CONF1 water EM64L-G16RevC.01 75 C1[X(C10H11N5O)] 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 0 206.1398999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0563,-2.1172,.7422;1.2724,.1102,.1253;3.1309,-1.2051,.5331;4.0012,-.2805,-.0421;-.0714,.4434,.3039;-4.197,1.1406,.936;2.1639,1.2623,.3189;3.5457,.9108,-.1556;1.7549,-1.1347,.4804;4.399,1.9933,-.722;-.9416,-.3537,-.1986;-2.3761,-.1085,-.0409;-3.2875,-.9022,-.7465;-2.8927,.8932,.7953;-4.648,-.6549,-.6057;-5.0535,.3737,.2379;2.2012,1.5556,1.3781;1.7664,2.0987,-.252;3.9524,2.3808,-1.6434;5.4065,1.6337,-.9317;4.4534,2.8296,-.0163;3.5025,-2.1451,.5612;-.6622,-1.2256,-.7854;-2.9298,-1.695,-1.3944;-2.2181,1.5113,1.376;-5.3837,-1.2455,-1.1373;-6.1081,.5924,.3662; Optimization Pymetrozine CONF1 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 3 3 3 4 5 6 6 7 7 7 8 10 10 10 11 11 12 12 13 13 14 15 15 16 9 5 7 9 4 9 22 8 11 14 16 8 17 18 10 19 20 21 12 23 13 14 15 24 25 16 26 27 1.2337 1.396 1.4696 1.3815 1.394 1.3788 1.0112 1.2805 1.2825 1.335 1.345 1.5026 1.0996 1.0879 1.4903 1.0947 1.0901 1.0956 1.4638 1.0875 1.3995 1.4035 1.3899 1.0846 1.0837 1.3907 1.0829 1.0846 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 7 4 4 9 3 2 14 2 2 2 8 8 17 4 4 7 1 1 2 8 8 8 19 19 20 5 5 12 11 11 13 12 12 15 6 6 12 13 13 16 6 6 15 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 9 9 9 22 22 8 11 16 8 17 18 17 18 18 7 10 10 2 3 3 19 20 21 20 21 21 12 23 23 13 14 14 15 24 24 12 25 25 16 26 26 15 27 27 112.3347 121.222 117.4334 124.991 113.4896 114.5353 115.5624 117.0429 117.5015 109.4432 110.8887 108.1787 109.5951 110.4944 108.224 121.1168 120.3841 118.4661 125.0615 121.0866 113.8506 110.083 111.2661 109.7635 109.3847 106.9902 109.2526 121.2388 122.3686 116.3687 119.2737 122.9881 117.738 119.0472 120.0618 120.8907 123.6919 116.4942 119.8127 118.5824 121.2147 120.2029 123.4299 116.2805 120.2889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 9 5 5 5 9 9 9 5 5 7 7 9 22 4 4 22 22 3 3 2 2 16 16 14 14 2 2 17 17 18 18 4 4 4 7 7 7 5 5 23 23 11 11 14 14 11 11 13 13 12 12 24 24 13 13 26 26 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 5 5 7 7 7 7 7 7 9 9 9 9 4 4 9 9 9 9 8 8 11 11 14 14 16 16 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 8 17 18 8 17 18 1 3 1 3 8 8 1 2 1 2 7 10 12 23 12 25 15 27 4 10 4 10 4 10 19 20 21 19 20 21 13 14 13 14 15 24 15 24 6 25 6 25 16 26 16 26 6 27 6 27 160.7146 -53.0355 -168.5667 70.4095 -48.1217 43.7977 -77.2261 164.2427 13.7467 -165.8407 158.3663 -21.2212 27.8603 176.8282 163.6603 -16.7339 14.9743 -165.42 0.4633 178.3404 178.654 -3.1856 0.4383 -179.1516 0.3669 -179.9386 -33.4088 148.6744 88.3961 -89.5208 -152.431 29.6521 117.5945 -3.8396 -124.8915 -64.4729 174.0931 53.0411 171.8275 -8.3279 -6.4383 173.4062 -179.2397 0.5755 0.9076 -179.2773 179.077 -1.346 -1.0761 178.5009 -0.1868 179.8189 179.9996 0.0053 -0.4866 179.8306 179.5078 -0.175 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00231 0.00251 0.00297 0.00488 0.00675 0.01215 0.01311 0.01456 0.01654 0.01706 0.01979 0.02357 0.02397 0.02748 0.02928 0.03509 0.03628 0.03889 0.04625 0.04940 0.05135 0.05334 0.05558 0.05592 0.08484 0.10802 0.10831 0.11864 0.12127 0.12288 0.12963 0.13160 0.13407 0.13674 0.14365 0.18307 0.19228 0.19440 0.19752 0.20011 0.20659 0.20797 0.21691 0.22036 0.22774 0.23288 0.26812 0.27852 0.27967 0.28536 0.31957 0.32124 0.32980 0.33660 0.33802 0.34581 0.34754 0.34888 0.35562 0.35705 0.36091 0.36250 0.37031 0.37741 0.39371 0.41948 0.43386 0.46211 0.46259 0.48538 0.50261 0.53773 0.71887 0.75242 0.83688 Angle between quadratic step and forces= 70.98 degrees. 1 2 0.00030908 0.00000006 0.00000003 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 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 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 2.33131 2.63807 2.77707 2.61058 2.63429 2.60560 1.91088 2.41974 2.42364 2.52278 2.54166 2.83957 2.07802 2.05589 2.81619 2.06877 2.06008 2.07038 2.76615 2.05513 2.64459 2.65218 2.62657 2.04959 2.04783 2.62807 2.04640 2.04969 1.96061 2.11572 2.04960 2.18150 1.98077 1.99902 2.01695 2.04278 2.05079 1.91014 1.93537 1.88808 1.91280 1.92849 1.88886 2.11389 2.10110 2.06762 2.18273 2.11336 1.98707 1.92131 1.94196 1.91573 1.90912 1.86733 1.90682 2.11602 2.13574 2.03102 2.08172 2.14655 2.05492 2.07777 2.09547 2.10994 2.15883 2.03321 2.09113 2.06965 2.11560 2.09794 2.15426 2.02948 2.09944 2.80500 -0.92564 -2.94204 1.22888 -0.83988 0.76441 -1.34785 2.86658 0.23993 -2.89447 2.76401 -0.37038 0.48625 3.08623 2.85641 -0.29206 0.26135 -2.88712 0.00809 3.11263 3.11810 -0.05560 0.00765 -3.12679 0.00640 -3.14052 -0.58309 2.59486 1.54280 -1.56243 -2.66042 0.51753 2.05241 -0.06701 -2.17977 -1.12526 3.03850 0.92574 2.99896 -0.14535 -0.11237 3.02651 -3.12832 0.01004 0.01584 -3.12898 3.12548 -0.02349 -0.01878 3.11543 -0.00326 3.13843 3.14159 0.00009 -0.00849 3.13864 3.13300 -0.00305 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00004 0.00004 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 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00010 0.00004 -0.00004 -0.00004 -0.00002 -0.00001 0.00007 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00001 0.00001 0.00002 -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 0.00009 0.00035 0.00022 0.00023 0.00023 -0.00005 -0.00004 -0.00005 -0.00016 -0.00013 0.00010 0.00014 0.00011 -0.00008 -0.00015 -0.00018 0.00006 0.00002 -0.00001 -0.00001 0.00004 0.00000 0.00000 0.00007 0.00002 0.00004 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 -0.00057 -0.00061 -0.00053 -0.00058 0.00001 0.00000 0.00005 0.00004 0.00000 -0.00007 -0.00004 -0.00011 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 -0.00003 -0.00003 -0.00004 0.00004 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 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00010 0.00004 -0.00004 -0.00004 -0.00002 -0.00001 0.00007 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00001 0.00001 0.00002 -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 0.00009 0.00035 0.00022 0.00023 0.00023 -0.00005 -0.00004 -0.00005 -0.00016 -0.00013 0.00010 0.00014 0.00011 -0.00008 -0.00015 -0.00018 0.00006 0.00002 -0.00001 -0.00001 0.00004 0.00000 0.00000 0.00007 0.00002 0.00004 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 -0.00057 -0.00061 -0.00053 -0.00058 0.00001 0.00000 0.00005 0.00004 0.00000 -0.00007 -0.00004 -0.00011 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 2.33132 2.63804 2.77704 2.61054 2.63433 2.60561 1.91088 2.41974 2.42364 2.52278 2.54165 2.83957 2.07802 2.05589 2.81619 2.06877 2.06007 2.07038 2.76615 2.05513 2.64460 2.65218 2.62656 2.04959 2.04783 2.62807 2.04640 2.04969 1.96062 2.11582 2.04963 2.18147 1.98073 1.99900 2.01693 2.04285 2.05079 1.91014 1.93538 1.88808 1.91279 1.92849 1.88886 2.11388 2.10110 2.06762 2.18274 2.11335 1.98707 1.92132 1.94196 1.91573 1.90912 1.86733 1.90681 2.11599 2.13575 2.03103 2.08173 2.14654 2.05491 2.07777 2.09547 2.10994 2.15883 2.03321 2.09112 2.06965 2.11560 2.09793 2.15425 2.02948 2.09944 2.80509 -0.92529 -2.94182 1.22911 -0.83965 0.76436 -1.34789 2.86653 0.23976 -2.89459 2.76412 -0.37024 0.48636 3.08615 2.85627 -0.29224 0.26141 -2.88710 0.00807 3.11262 3.11814 -0.05560 0.00766 -3.12671 0.00642 -3.14048 -0.58310 2.59485 1.54280 -1.56244 -2.66044 0.51751 2.05245 -0.06698 -2.17973 -1.12522 3.03853 0.92579 2.99839 -0.14596 -0.11290 3.02593 -3.12831 0.01005 0.01589 -3.12894 3.12548 -0.02356 -0.01882 3.11532 -0.00329 3.13841 3.14157 0.00008 -0.00850 3.13861 3.13299 -0.00309 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001130 0.000309 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.437070e-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 1 2 2 2 3 3 3 4 5 6 6 7 7 7 8 10 10 10 11 11 12 12 13 13 14 15 15 16 9 5 7 9 4 9 22 8 11 14 16 8 17 18 10 19 20 21 12 23 13 14 15 24 25 16 26 27 1.2337 1.396 1.4696 1.3815 1.394 1.3788 1.0112 1.2805 1.2825 1.335 1.345 1.5026 1.0996 1.0879 1.4903 1.0947 1.0901 1.0956 1.4638 1.0875 1.3995 1.4035 1.3899 1.0846 1.0837 1.3907 1.0829 1.0846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 4 4 9 3 2 14 2 2 2 8 8 17 4 4 7 1 1 2 8 8 8 19 19 20 5 5 12 11 11 13 12 12 15 6 6 12 13 13 16 6 6 15 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 9 9 9 22 22 8 11 16 8 17 18 17 18 18 7 10 10 2 3 3 19 20 21 20 21 21 12 23 23 13 14 14 15 24 24 12 25 25 16 26 26 15 27 27 112.3347 121.222 117.4334 124.991 113.4896 114.5353 115.5624 117.0429 117.5015 109.4432 110.8887 108.1787 109.5951 110.4944 108.224 121.1168 120.3841 118.4661 125.0615 121.0866 113.8506 110.083 111.2661 109.7635 109.3847 106.9902 109.2526 121.2388 122.3686 116.3687 119.2737 122.9881 117.738 119.0472 120.0618 120.8907 123.6919 116.4942 119.8127 118.5824 121.2147 120.2029 123.4299 116.2805 120.2889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 5 5 5 9 9 9 5 5 7 7 9 22 4 4 22 22 3 3 2 2 16 16 14 14 2 2 17 17 18 18 4 4 4 7 7 7 5 5 23 23 11 11 14 14 11 11 13 13 12 12 24 24 13 13 26 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 5 5 7 7 7 7 7 7 9 9 9 9 4 4 9 9 9 9 8 8 11 11 14 14 16 16 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 11 11 8 17 18 8 17 18 1 3 1 3 8 8 1 2 1 2 7 10 12 23 12 25 15 27 4 10 4 10 4 10 19 20 21 19 20 21 13 14 13 14 15 24 15 24 6 25 6 25 16 26 16 26 6 27 6 160.7146 -53.0355 -168.5667 70.4095 -48.1217 43.7977 -77.2261 164.2427 13.7467 -165.8407 158.3663 -21.2212 27.8603 176.8282 163.6603 -16.7339 14.9743 -165.42 0.4633 178.3404 178.654 -3.1856 0.4383 -179.1516 0.3669 -179.9386 -33.4088 148.6744 88.3961 -89.5208 -152.431 29.6521 117.5945 -3.8396 -124.8915 -64.4729 174.0931 53.0411 171.8275 -8.3279 -6.4383 173.4062 -179.2397 0.5755 0.9076 -179.2773 179.077 -1.346 -1.0761 178.5009 -0.1868 179.8189 179.9996 0.0053 -0.4866 179.8306 179.5078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 434 A 418 A 418 664 434 57 57 1015.3265495281 27 27 27 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 -0.0213598947 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.321306 0.000000 2.275899 2.313010 0.000000 3.558297 2.761723 1.394007 0.000000 2.832011 1.396006 3.608958 4.150941 0.000000 6.184496 5.624394 7.704713 8.377814 4.231576 0.000000 3.581481 1.469562 2.658691 2.426145 2.380686 6.391979 0.000000 4.021444 2.426445 2.263466 1.280469 3.676018 7.822651 1.502635 0.000000 1.233678 1.381461 1.378826 2.459442 2.420040 6.388211 2.436943 2.792031 0.000000 5.496755 3.746970 3.662420 2.406414 4.841450 8.795892 2.571670 1.490262 4.268686 0.000000 2.826031 2.285124 4.224344 4.945825 1.282535 3.757399 3.538809 4.662201 2.888202 5.856964 0.000000 4.053249 3.658791 5.644299 6.379601 2.394738 2.414678 4.756044 6.009907 4.288253 7.126208 1.463782 0.000000 4.749830 4.751610 6.551704 7.349039 3.641018 2.798392 5.961379 7.094249 5.194696 8.213810 2.470728 1.399457 0.000000 4.965886 4.290732 6.383981 7.043116 2.898879 1.334997 5.092428 6.508259 5.080490 7.528712 2.519817 1.403475 2.399276 0.000000 6.040977 6.014223 7.880999 8.675645 4.793588 2.409157 7.136715 8.354052 6.511998 9.427334 3.740854 2.403996 1.389919 2.727728 0.000000 6.617237 6.332371 8.340452 9.082623 4.982964 1.344986 7.272341 8.624881 6.977625 9.638130 4.198479 2.734751 2.390715 2.291174 1.390713 0.000000 3.899317 2.126310 3.033047 2.937379 2.748752 6.426896 1.099639 2.139024 2.870945 3.071190 4.000998 5.072867 6.378106 5.169751 7.465448 7.438218 0.000000 4.389406 2.083457 3.659675 3.270960 2.535154 6.155656 1.087932 2.141547 3.315322 2.676273 3.653813 4.698575 5.898484 4.925207 6.989451 7.051710 1.772305 0.000000 5.857501 3.932716 4.274382 3.106256 4.872038 8.637383 2.881018 2.130677 4.658110 1.094748 5.789261 6.986676 7.999880 7.417249 9.179262 9.416635 3.588418 2.606535 0.000000 5.983010 4.530953 3.922142 2.535855 5.740373 9.795914 3.495208 2.141910 4.795093 1.090145 6.692219 8.024813 9.058229 8.509319 10.316871 10.600346 3.951600 3.732108 1.783007 0.000000 6.048765 4.187419 4.281358 3.142956 5.125552 8.865116 2.794795 2.127296 4.821286 1.095597 6.266793 7.434729 8.624473 7.640312 9.763468 9.822288 2.939415 2.794591 1.760613 1.782243 0.000000 2.453035 3.201446 1.011193 2.022241 4.420284 8.379637 3.668855 3.139125 2.020300 4.424592 4.851373 6.250354 7.025561 7.084097 8.367305 8.924836 4.006938 4.656728 5.054306 4.487075 5.097646 0.000000 2.466075 2.521183 4.015744 4.815923 2.078717 4.588825 3.923761 4.760976 2.729959 5.998414 1.087530 2.177030 2.645460 3.458814 4.030463 4.784175 4.540318 4.151364 5.919143 6.710186 6.573117 4.472465 0.000000 4.542246 4.819412 6.378644 7.201981 3.953122 3.882972 6.134070 7.089172 5.076906 8.232051 2.679972 2.157662 1.084595 3.390467 2.157807 3.384383 6.676821 6.144250 8.002370 8.988258 8.768301 6.738007 2.394425 0.000000 4.928375 3.963668 6.058055 6.625790 2.626361 2.060898 4.514558 5.993909 4.856648 6.958399 2.754381 2.157857 3.387245 1.083665 3.811028 3.260197 4.419486 4.344131 6.924385 7.967106 6.941574 6.837928 3.818753 4.296739 0.000000 6.765021 6.909126 8.676982 9.497777 5.757576 3.376429 8.085560 9.238357 7.320410 10.313275 4.627002 3.397170 2.159781 3.809748 1.082910 2.149888 8.467817 7.943051 10.028394 11.169680 10.706658 9.091641 4.734664 2.507971 4.892622 0.000000 7.668835 7.400138 9.413647 10.155127 6.038796 2.068162 8.299207 9.673072 8.051168 10.655746 5.282669 3.819028 3.380438 3.257779 2.152238 1.084647 8.425887 8.041063 10.413902 11.634212 10.802624 9.994699 5.855676 4.293415 4.122645 2.482540 0.000000 C10H11N5O 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 0 206.1398999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9856,2.225,.5406;-1.2971,-.0177,.0294;-3.0971,1.3887,.3925;-4.0098,.4746,-.1316;.0343,-.3963,.2112;4.1354,-1.2297,.8379;-2.2317,-1.1229,.284;-3.6033,-.7381,-.1939;-1.7256,1.2605,.3308;-4.5052,-1.8101,-.7021;.93,.3411,-.3354;2.3552,.0458,-.1794;3.2899,.7688,-.9291;2.8405,-.9366,.6976;4.6409,.4736,-.7891;5.0141,-.5308,.0974;-2.2692,-1.3656,1.3558;-1.874,-2,-.2512;-4.0844,-2.2571,-1.6085;-5.4998,-1.4202,-.9191;-4.5853,-2.6103,.042;-3.4306,2.3432,.3804;.6793,1.1958,-.9594;2.9571,1.5449,-1.6097;2.148,-1.4997,1.3122;5.3938,1.0091,-1.354;6.0605,-.7857,.2263; 1.5093301 0.2265481 0.2073792 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= 418 RedAO= T EigKep= 1.33D-06 NBF= 418 NBsUse= 418 1.00D-06 EigRej= -1.00D+00 NBFU= 418 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= 432 432 432 432 432 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -736.860460352013 -736.860460352 1 7.338267591664e+02 -3.747759807484e+03 1.261762508886e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415192630 LenY= 1415003833 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8376 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 81 IRICut= 202 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.45D-14 1.19D-09 XBig12= 2.82D+02 1.05D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.45D-14 1.19D-09 XBig12= 4.26D+01 1.51D+00. 81 vectors produced by pass 2 Test12= 2.45D-14 1.19D-09 XBig12= 3.72D-01 5.88D-02. 81 vectors produced by pass 3 Test12= 2.45D-14 1.19D-09 XBig12= 1.57D-03 3.05D-03. 81 vectors produced by pass 4 Test12= 2.45D-14 1.19D-09 XBig12= 4.40D-06 1.70D-04. 77 vectors produced by pass 5 Test12= 2.45D-14 1.19D-09 XBig12= 7.87D-09 7.36D-06. 33 vectors produced by pass 6 Test12= 2.45D-14 1.19D-09 XBig12= 1.16D-11 2.92D-07. 3 vectors produced by pass 7 Test12= 2.45D-14 1.19D-09 XBig12= 1.54D-14 8.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 518 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.677 5.099 225.043 -7.612 -19.904 162.110 323.972 5.144 244.710 -9.992 -25.119 176.265 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11942.900S 2024-08-22T20:30:05.000 -19.11185 -14.38886 -14.37521 -14.35990 -14.35727 -14.32482 -10.32092 -10.23122 -10.22964 -10.22096 -10.21760 -10.21507 -10.20184 -10.19931 -10.18692 -10.16953 -1.08902 -1.01798 -1.01254 -0.95630 -0.88278 -0.86551 -0.81895 -0.77886 -0.74371 -0.71506 -0.69229 -0.64892 -0.63496 -0.60299 -0.56286 -0.54792 -0.52664 -0.51733 -0.50966 -0.48663 -0.47816 -0.47057 -0.44868 -0.44340 -0.43309 -0.42675 -0.41653 -0.41176 -0.40572 -0.39456 -0.38428 -0.37542 -0.36085 -0.33886 -0.31755 -0.30201 -0.28735 -0.28162 -0.27243 -0.25676 -0.23607 -0.07265 -0.04222 -0.02414 0.00534 0.01317 0.01693 0.02132 0.02556 0.02979 0.03704 0.04156 0.04545 0.05216 0.05522 0.05736 0.06182 0.06495 0.07283 0.07871 0.08172 0.08720 0.09054 0.09775 0.10148 0.10815 0.10964 0.12044 0.12175 0.12483 0.12969 0.13297 0.13868 0.14213 0.14783 0.14987 0.15712 0.15883 0.16489 0.16613 0.17094 0.17339 0.17918 0.18118 0.18894 0.19407 0.19862 0.20269 0.20531 0.20772 0.21196 0.21416 0.21593 0.22120 0.22381 0.22711 0.23066 0.23780 0.24224 0.24498 0.24815 0.25212 0.25649 0.25870 0.26117 0.26272 0.26836 0.27688 0.27810 0.28230 0.28428 0.28842 0.29161 0.29881 0.30345 0.30409 0.30908 0.31285 0.31849 0.32623 0.33169 0.33867 0.34405 0.35263 0.36140 0.36567 0.36847 0.37972 0.39298 0.40546 0.40825 0.42214 0.42652 0.44293 0.44433 0.45701 0.46994 0.47775 0.48865 0.51000 0.51099 0.52054 0.53447 0.54758 0.55088 0.55502 0.57039 0.57459 0.58888 0.59423 0.60594 0.60868 0.61650 0.63347 0.63692 0.64556 0.64846 0.65156 0.66152 0.66685 0.67657 0.68526 0.70100 0.71188 0.71395 0.72264 0.72696 0.73625 0.74174 0.74744 0.75062 0.75729 0.76933 0.78166 0.79424 0.80244 0.82063 0.83358 0.84320 0.84450 0.85085 0.86552 0.87212 0.88705 0.89356 0.89921 0.90352 0.90842 0.91508 0.92788 0.94219 0.95678 0.96032 0.96529 0.98707 0.99473 1.00367 1.00588 1.02108 1.03016 1.03714 1.04418 1.06075 1.07914 1.08899 1.10294 1.10421 1.11277 1.14685 1.15519 1.18163 1.19450 1.19848 1.22691 1.24407 1.26871 1.27575 1.29215 1.29319 1.31161 1.34075 1.37615 1.38185 1.39880 1.43387 1.44448 1.45635 1.46058 1.47921 1.49272 1.52005 1.52406 1.53414 1.53823 1.55255 1.57129 1.58256 1.58484 1.58985 1.60583 1.61099 1.62186 1.63111 1.65446 1.65481 1.66757 1.68316 1.70242 1.71217 1.74517 1.74834 1.75708 1.76462 1.78149 1.78769 1.80480 1.82860 1.83596 1.84468 1.85121 1.87039 1.88455 1.89693 1.92051 1.93969 1.94719 1.94848 1.96796 1.98991 2.00094 2.02285 2.02876 2.05202 2.05813 2.07470 2.08252 2.09981 2.13313 2.14713 2.16517 2.17302 2.17986 2.20587 2.23056 2.27207 2.29907 2.32735 2.33324 2.36033 2.36385 2.39651 2.40112 2.41432 2.43722 2.44754 2.46825 2.48348 2.49288 2.49826 2.51166 2.52947 2.54513 2.56021 2.57601 2.59091 2.62236 2.63412 2.65462 2.67238 2.68444 2.69876 2.70925 2.71505 2.72237 2.73383 2.74662 2.75517 2.77048 2.77737 2.78411 2.80034 2.80760 2.83690 2.84425 2.85721 2.87443 2.88366 2.89193 2.90107 2.90727 2.93384 2.94261 2.97761 2.98485 2.99254 2.99990 3.01874 3.04659 3.06377 3.09058 3.16417 3.21842 3.23869 3.25775 3.28702 3.34237 3.34676 3.37664 3.41419 3.47857 3.50582 3.53357 3.55384 3.61641 3.62707 3.67294 3.68898 3.75325 3.76495 3.80646 3.83166 3.86394 3.89226 3.91756 3.92082 3.97545 3.98625 4.02513 4.04792 4.07393 4.12750 4.15453 4.26236 4.28515 4.43552 4.46250 4.55741 4.62924 4.72992 4.94651 5.06551 5.19758 5.21093 5.28152 5.48747 5.79845 23.68398 23.81464 23.86961 23.89781 23.91395 23.96357 23.96935 24.00217 24.05059 24.13328 35.47858 35.54113 35.59180 35.61605 35.64657 50.01428 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 O N N N N N C C C C C C C C C C H H H H H H H H H H H -0.483296 0.060398 -0.329806 -0.124582 0.069339 -0.189529 -0.345649 0.230003 0.308630 -0.697861 -1.344651 1.561898 -0.414283 -0.226075 -0.060754 -0.225630 0.220532 0.206921 0.188782 0.171408 0.184871 0.361512 0.173677 0.180826 0.169090 0.177479 0.176750 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N N N N C C C C C C C C C C -0.483296 0.060398 0.031706 -0.124582 0.069339 -0.189529 0.081805 0.230003 0.308630 -0.152800 -1.170974 1.561898 -0.233458 -0.056985 0.116725 -0.048880 -0.00000 -5.53373586e-01 -8.36419019e-01 -1.56229840e+00 3.31677384e+02 5.09869878e+00 2.25043362e+02 -7.61215205e+00 -1.99042475e+01 1.62110465e+02 -18.1694 -9.4058 -5.3667 0.0002 0.0003 0.0006 31.4982 40.1054 53.7004 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.6275 40.0232 53.5729 96.5546 123.8612 147.0676 181.3840 193.5889 220.6390 257.3097 318.0599 329.5503 357.6225 408.0207 441.9601 468.5225 503.6372 512.9927 535.2350 548.5848 607.7347 637.1636 674.2926 714.7867 730.4741 779.0023 809.7196 823.0421 887.1859 906.2412 956.1604 966.9223 977.3715 997.0665 1003.4755 1016.5007 1037.7589 1063.2882 1070.1571 1123.1965 1139.5521 1153.7316 1209.4102 1219.9763 1252.4169 1259.2968 1269.8054 1284.6918 1312.4101 1364.7486 1406.1625 1422.0390 1440.7218 1451.7663 1453.4738 1458.9354 1462.3000 1488.5356 1503.7873 1607.9469 1626.8417 1636.7559 1732.2619 1944.1620 2993.7564 3024.5778 3075.3691 3129.0346 3133.0137 3145.4560 3176.2422 3181.9755 3188.8312 3203.9606 3602.1333 4.7796 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0.499063 9 0.152630e+01 0.183639 0.422845 10 0.140626e+01 0.148066 0.340934 11 0.127468e+01 0.105400 0.242692 12 0.125607e+01 0.099012 0.227985 13 0.121660e+01 0.085147 0.196058 14 0.116225e+01 0.065299 0.150357 15 0.113444e+01 0.054783 0.126141 16 0.111639e+01 0.047814 0.110097 17 0.109649e+01 0.040006 0.092118 18 0.109184e+01 0.038160 0.087867 19 0.108173e+01 0.034120 0.078563 20 0.107624e+01 0.031911 0.073477 21 0.105625e+01 0.023765 0.054722 0.100000e+01 0.000000 0.000000 0.125728e+09 8.099433 18.649633 0.325922e+07 6.513113 14.996997 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4065 -2.1260 -3.9710 4.7188 -81.3497 -96.3512 -93.9803 20.1499 -11.2742 -2.9210 9.2107 -5.7908 -3.4199 20.1499 -11.2742 -2.9210 46.2987 -8.2339 -4.9549 -47.3379 19.5061 -46.8843 -12.1282 4.3771 -15.5978 -3.1264 -5427.7020 -841.5797 -287.5094 294.8483 -224.5210 37.7737 -7.3083 -25.1599 -1.6513 -1046.3320 -1055.4432 -181.9538 31.2060 -30.8456 44.7141 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -736.8604604 5.515E-9 2.813E-6 0.2107429 0.2246893 -736.6357711 -736.6348269 -736.692144 5.7696865,-2.8598597,-2.9098267,15.7667349,7.4925265,2.378334 C01 [X(C10H11N5O1)] 0.5052051 0.7847032 -1.6048689 -1.1909988 -0.8501383 0.2796827 -0.218963 -1.9627234 0.3895078 0.070341 0.3916415 -0.6802023 -1.6945811 0.0404488 -0.2222788 1.4092586 -1.1369698 0.2194899 0.081066 0.4110616 -0.4195357 -1.916633 -0.995336 0.1946479 0.3093914 -0.6251384 0.0389527 -0.3366312 0.4374449 -0.498352 -0.2128973 0.7788228 -0.20739 0.3803294 0.032621 -0.1723072 -0.0756949 -0.4477508 -0.1667683 0.5016337 -0.0744508 0.0849598 -0.6268383 -0.5038072 -0.0345235 -0.5479982 -0.0895083 -0.3163388 -0.7264358 0.0274559 -0.0037671 0.0267912 -0.5705759 -0.1228095 -0.034405 -0.1276199 -0.5346149 0.1804319 0.2487397 0.1698819 0.4446518 0.5006335 0.1974465 0.3341911 0.0156197 0.483274 0.5895437 0.083834 -0.2601692 -0.0677054 0.6230828 -0.1232195 -0.1556067 -0.0836967 0.1335388 2.6979968 0.9039871 -0.1817517 -1.1734568 2.4325451 -0.682736 0.1966781 -0.6514727 0.6922689 -0.0060366 -0.0375826 0.037549 -0.106429 -0.1751912 0.1013584 0.0495291 0.079965 0.0274236 1.0158612 -0.0404082 -0.0346426 -0.3336322 0.4330032 0.1739461 0.1137957 0.1569015 0.234647 -0.2192964 0.0725501 0.0639798 0.0273419 -0.2412147 -0.1902826 -0.1067017 -0.1839303 -0.1865628 0.290429 -0.0539548 -0.02914 0.0871995 0.083 0.16104 0.0715632 0.153373 0.0314621 0.2754784 -0.1372258 -0.0914289 0.0391003 0.2871569 0.2089958 0.0943112 0.1936702 0.2274113 -0.2887757 0.1463922 0.1148696 0.3367682 -0.174089 -0.005666 0.2854088 -0.0066895 -0.147069 0.2873367 0.0501837 0.0571363 -0.1915513 0.2518505 0.2017156 -0.1407245 0.2146249 0.1830195 0.0633743 0.0038671 0.0054857 -0.1043552 -0.000847 -0.0083981 -0.0610741 -0.1710282 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331.2009859|9.7943006|227.349325|4.8445344|17.0861739|160.2808996 0.000000126 -0.000001679 -0.000000021 0.000007753 -0.000003143 0.000006462 -0.000009649 -0.000004713 0.000005799 0.000004082 0.000002921 -0.000002098 0.000000838 0.000001313 -0.000002876 -0.000001686 -0.000003487 -0.000003306 -0.000005833 -0.000004017 -0.000000475 -0.000001189 0.000001951 0.000001507 0.000004312 0.000009494 -0.000004587 -0.000000407 0.000002301 0.000001567 -0.000001956 -0.000001020 0.000000722 0.000001413 0.000001583 -0.000001577 -0.000000943 -0.000000044 -0.000002332 0.000000170 -0.000000645 -0.000003525 0.000000997 -0.000000435 -0.000002615 0.000000618 -0.000002805 0.000002435 -0.000000046 0.000000727 0.000000948 -0.000000042 0.000000627 0.000001484 0.000000394 0.000001527 0.000002494 -0.000000591 0.000001946 0.000002387 -0.000000572 0.000000686 0.000002092 0.000001563 0.000001442 -0.000000406 0.000000806 -0.000000216 0.000001071 0.000000599 0.000000054 -0.000000880 -0.000000907 -0.000002699 0.000001124 0.000000577 -0.000000678 -0.000002146 -0.000000427 -0.000000993 -0.000003248 206.1398999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0563,-2.1172,.7422;1.2724,.1102,.1253;3.1309,-1.2051,.5331;4.0012,-.2805,-.0421;-.0714,.4433,.3039;-4.197,1.1406,.936;2.1639,1.2623,.3189;3.5457,.9108,-.1556;1.7549,-1.1347,.4804;4.399,1.9933,-.722;-.9416,-.3537,-.1986;-2.3761,-.1085,-.0409;-3.2875,-.9022,-.7465;-2.8927,.8932,.7953;-4.648,-.6549,-.6057;-5.0535,.3737,.2379;2.2012,1.5556,1.3781;1.7664,2.0987,-.252;3.9524,2.3808,-1.6434;5.4065,1.6337,-.9317;4.4534,2.8296,-.0163;3.5025,-2.1451,.5612;-.6622,-1.2256,-.7854;-2.9298,-1.695,-1.3944;-2.2181,1.5113,1.376;-5.3837,-1.2455,-1.1373;-6.1081,.5924,.3662; Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C10H11N5O)] 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 0 206.1398999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0563,-2.1172,.7422;1.2724,.1102,.1253;3.1309,-1.2051,.5331;4.0012,-.2805,-.0421;-.0714,.4434,.3039;-4.197,1.1406,.936;2.1639,1.2623,.3189;3.5457,.9108,-.1556;1.7549,-1.1347,.4804;4.399,1.9933,-.722;-.9416,-.3537,-.1986;-2.3761,-.1085,-.0409;-3.2875,-.9022,-.7465;-2.8927,.8932,.7953;-4.648,-.6549,-.6057;-5.0535,.3737,.2379;2.2012,1.5556,1.3781;1.7664,2.0987,-.252;3.9524,2.3808,-1.6434;5.4065,1.6337,-.9317;4.4534,2.8296,-.0163;3.5025,-2.1451,.5612;-.6622,-1.2256,-.7854;-2.9298,-1.695,-1.3944;-2.2181,1.5113,1.376;-5.3837,-1.2455,-1.1373;-6.1081,.5924,.3662; oldchk=opt-b3lyp-pople.chk #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=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 Pymetrozine CONF1 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 434 A 418 A 418 664 434 57 57 1015.3265495281 27 27 27 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 -0.0213598947 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.321306 0.000000 2.275899 2.313010 0.000000 3.558297 2.761723 1.394007 0.000000 2.832011 1.396006 3.608958 4.150941 0.000000 6.184496 5.624394 7.704713 8.377814 4.231576 0.000000 3.581481 1.469562 2.658691 2.426145 2.380686 6.391979 0.000000 4.021444 2.426445 2.263466 1.280469 3.676018 7.822651 1.502635 0.000000 1.233678 1.381461 1.378826 2.459442 2.420040 6.388211 2.436943 2.792031 0.000000 5.496755 3.746970 3.662420 2.406414 4.841450 8.795892 2.571670 1.490262 4.268686 0.000000 2.826031 2.285124 4.224344 4.945825 1.282535 3.757399 3.538809 4.662201 2.888202 5.856964 0.000000 4.053249 3.658791 5.644299 6.379601 2.394738 2.414678 4.756044 6.009907 4.288253 7.126208 1.463782 0.000000 4.749830 4.751610 6.551704 7.349039 3.641018 2.798392 5.961379 7.094249 5.194696 8.213810 2.470728 1.399457 0.000000 4.965886 4.290732 6.383981 7.043116 2.898879 1.334997 5.092428 6.508259 5.080490 7.528712 2.519817 1.403475 2.399276 0.000000 6.040977 6.014223 7.880999 8.675645 4.793588 2.409157 7.136715 8.354052 6.511998 9.427334 3.740854 2.403996 1.389919 2.727728 0.000000 6.617237 6.332371 8.340452 9.082623 4.982964 1.344986 7.272341 8.624881 6.977625 9.638130 4.198479 2.734751 2.390715 2.291174 1.390713 0.000000 3.899317 2.126310 3.033047 2.937379 2.748752 6.426896 1.099639 2.139024 2.870945 3.071190 4.000998 5.072867 6.378106 5.169751 7.465448 7.438218 0.000000 4.389406 2.083457 3.659675 3.270960 2.535154 6.155656 1.087932 2.141547 3.315322 2.676273 3.653813 4.698575 5.898484 4.925207 6.989451 7.051710 1.772305 0.000000 5.857501 3.932716 4.274382 3.106256 4.872038 8.637383 2.881018 2.130677 4.658110 1.094748 5.789261 6.986676 7.999880 7.417249 9.179262 9.416635 3.588418 2.606535 0.000000 5.983010 4.530953 3.922142 2.535855 5.740373 9.795914 3.495208 2.141910 4.795093 1.090145 6.692219 8.024813 9.058229 8.509319 10.316871 10.600346 3.951600 3.732108 1.783007 0.000000 6.048765 4.187419 4.281358 3.142956 5.125552 8.865116 2.794795 2.127296 4.821286 1.095597 6.266793 7.434729 8.624473 7.640312 9.763468 9.822288 2.939415 2.794591 1.760613 1.782243 0.000000 2.453035 3.201446 1.011193 2.022241 4.420284 8.379637 3.668855 3.139125 2.020300 4.424592 4.851373 6.250354 7.025561 7.084097 8.367305 8.924836 4.006938 4.656728 5.054306 4.487075 5.097646 0.000000 2.466075 2.521183 4.015744 4.815923 2.078717 4.588825 3.923761 4.760976 2.729959 5.998414 1.087530 2.177030 2.645460 3.458814 4.030463 4.784175 4.540318 4.151364 5.919143 6.710186 6.573117 4.472465 0.000000 4.542246 4.819412 6.378644 7.201981 3.953122 3.882972 6.134070 7.089172 5.076906 8.232051 2.679972 2.157662 1.084595 3.390467 2.157807 3.384383 6.676821 6.144250 8.002370 8.988258 8.768301 6.738007 2.394425 0.000000 4.928375 3.963668 6.058055 6.625790 2.626361 2.060898 4.514558 5.993909 4.856648 6.958399 2.754381 2.157857 3.387245 1.083665 3.811028 3.260197 4.419486 4.344131 6.924385 7.967106 6.941574 6.837928 3.818753 4.296739 0.000000 6.765021 6.909126 8.676982 9.497777 5.757576 3.376429 8.085560 9.238357 7.320410 10.313275 4.627002 3.397170 2.159781 3.809748 1.082910 2.149888 8.467817 7.943051 10.028394 11.169680 10.706658 9.091641 4.734664 2.507971 4.892622 0.000000 7.668835 7.400138 9.413647 10.155127 6.038796 2.068162 8.299207 9.673072 8.051168 10.655746 5.282669 3.819028 3.380438 3.257779 2.152238 1.084647 8.425887 8.041063 10.413902 11.634212 10.802624 9.994699 5.855676 4.293415 4.122645 2.482540 0.000000 C10H11N5O 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 0 206.1398999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9856,2.225,.5406;-1.2971,-.0177,.0294;-3.0971,1.3887,.3925;-4.0098,.4746,-.1316;.0343,-.3963,.2112;4.1354,-1.2297,.8379;-2.2317,-1.1229,.284;-3.6033,-.7381,-.1939;-1.7256,1.2605,.3308;-4.5052,-1.8101,-.7021;.93,.3411,-.3354;2.3552,.0458,-.1794;3.2899,.7688,-.9291;2.8405,-.9366,.6976;4.6409,.4736,-.7891;5.0141,-.5308,.0974;-2.2692,-1.3656,1.3558;-1.874,-2,-.2512;-4.0844,-2.2571,-1.6085;-5.4998,-1.4202,-.9191;-4.5853,-2.6103,.042;-3.4306,2.3432,.3804;.6793,1.1958,-.9594;2.9571,1.5449,-1.6097;2.148,-1.4997,1.3122;5.3938,1.0091,-1.354;6.0605,-.7857,.2263; 1.5093301 0.2265481 0.2073792 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= 418 RedAO= T EigKep= 1.33D-06 NBF= 418 NBsUse= 418 1.00D-06 EigRej= -1.00D+00 NBFU= 418 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= 432 432 432 432 432 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -736.860460351970 -736.860460352 1 7.338267600926e+02 -3.747759807277e+03 1.261762507753e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415192630 LenY= 1415003833 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. PT134.600S 2024-08-22T20:30:22.000 -19.11185 -14.38886 -14.37521 -14.35990 -14.35727 -14.32482 -10.32092 -10.23122 -10.22964 -10.22096 -10.21760 -10.21507 -10.20184 -10.19931 -10.18692 -10.16953 -1.08902 -1.01798 -1.01254 -0.95630 -0.88278 -0.86551 -0.81895 -0.77886 -0.74371 -0.71506 -0.69229 -0.64892 -0.63496 -0.60299 -0.56286 -0.54792 -0.52664 -0.51733 -0.50966 -0.48663 -0.47816 -0.47057 -0.44868 -0.44340 -0.43309 -0.42675 -0.41653 -0.41176 -0.40572 -0.39456 -0.38428 -0.37542 -0.36085 -0.33886 -0.31755 -0.30201 -0.28735 -0.28162 -0.27243 -0.25676 -0.23607 -0.07265 -0.04222 -0.02414 0.00534 0.01317 0.01693 0.02132 0.02556 0.02979 0.03704 0.04156 0.04545 0.05216 0.05522 0.05736 0.06182 0.06495 0.07283 0.07871 0.08172 0.08720 0.09054 0.09775 0.10148 0.10815 0.10964 0.12044 0.12175 0.12483 0.12969 0.13297 0.13868 0.14213 0.14783 0.14987 0.15712 0.15883 0.16489 0.16613 0.17094 0.17339 0.17918 0.18118 0.18894 0.19407 0.19862 0.20269 0.20531 0.20772 0.21196 0.21416 0.21593 0.22120 0.22381 0.22711 0.23066 0.23780 0.24224 0.24498 0.24815 0.25212 0.25649 0.25870 0.26117 0.26272 0.26836 0.27688 0.27810 0.28230 0.28428 0.28842 0.29161 0.29881 0.30345 0.30409 0.30908 0.31285 0.31849 0.32623 0.33169 0.33867 0.34405 0.35263 0.36140 0.36567 0.36847 0.37972 0.39298 0.40546 0.40825 0.42214 0.42652 0.44293 0.44433 0.45701 0.46994 0.47775 0.48865 0.51000 0.51099 0.52054 0.53447 0.54758 0.55088 0.55502 0.57039 0.57459 0.58888 0.59423 0.60594 0.60868 0.61650 0.63347 0.63692 0.64556 0.64846 0.65156 0.66152 0.66685 0.67657 0.68526 0.70100 0.71188 0.71395 0.72264 0.72696 0.73625 0.74174 0.74744 0.75062 0.75729 0.76933 0.78166 0.79424 0.80244 0.82063 0.83358 0.84320 0.84450 0.85085 0.86552 0.87212 0.88705 0.89356 0.89921 0.90352 0.90842 0.91508 0.92788 0.94219 0.95678 0.96032 0.96529 0.98707 0.99473 1.00367 1.00588 1.02108 1.03016 1.03714 1.04418 1.06075 1.07914 1.08899 1.10294 1.10421 1.11277 1.14685 1.15519 1.18163 1.19450 1.19848 1.22691 1.24407 1.26871 1.27575 1.29215 1.29319 1.31161 1.34075 1.37615 1.38185 1.39880 1.43387 1.44448 1.45635 1.46058 1.47921 1.49272 1.52005 1.52406 1.53414 1.53823 1.55255 1.57129 1.58256 1.58484 1.58985 1.60583 1.61099 1.62186 1.63111 1.65446 1.65481 1.66757 1.68316 1.70242 1.71217 1.74517 1.74834 1.75708 1.76462 1.78149 1.78769 1.80480 1.82860 1.83596 1.84468 1.85121 1.87039 1.88455 1.89693 1.92051 1.93969 1.94719 1.94848 1.96796 1.98991 2.00094 2.02285 2.02876 2.05202 2.05813 2.07470 2.08252 2.09981 2.13313 2.14713 2.16517 2.17302 2.17986 2.20587 2.23056 2.27207 2.29907 2.32735 2.33324 2.36033 2.36385 2.39651 2.40112 2.41432 2.43722 2.44754 2.46825 2.48348 2.49288 2.49826 2.51166 2.52947 2.54513 2.56021 2.57601 2.59091 2.62236 2.63412 2.65462 2.67238 2.68444 2.69876 2.70925 2.71505 2.72237 2.73383 2.74662 2.75517 2.77048 2.77737 2.78411 2.80034 2.80760 2.83690 2.84425 2.85721 2.87443 2.88366 2.89193 2.90107 2.90727 2.93384 2.94261 2.97761 2.98485 2.99254 2.99990 3.01874 3.04659 3.06377 3.09058 3.16417 3.21842 3.23869 3.25775 3.28702 3.34237 3.34676 3.37664 3.41419 3.47857 3.50582 3.53357 3.55384 3.61641 3.62707 3.67294 3.68898 3.75325 3.76495 3.80646 3.83166 3.86394 3.89226 3.91756 3.92082 3.97545 3.98625 4.02513 4.04792 4.07393 4.12750 4.15453 4.26236 4.28515 4.43552 4.46250 4.55741 4.62924 4.72992 4.94651 5.06551 5.19758 5.21093 5.28152 5.48747 5.79845 23.68398 23.81464 23.86961 23.89781 23.91395 23.96357 23.96935 24.00217 24.05059 24.13328 35.47858 35.54113 35.59180 35.61605 35.64657 50.01428 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 O N N N N N C C C C C C C C C C H H H H H H H H H H H -0.483296 0.060398 -0.329806 -0.124582 0.069338 -0.189529 -0.345649 0.230003 0.308630 -0.697861 -1.344650 1.561898 -0.414283 -0.226075 -0.060755 -0.225630 0.220532 0.206921 0.188782 0.171408 0.184871 0.361512 0.173677 0.180826 0.169090 0.177480 0.176750 -0.00000 -1.4065 -2.1260 -3.9710 4.7188 -81.3497 -96.3512 -93.9803 20.1499 -11.2742 -2.9210 9.2107 -5.7908 -3.4199 20.1499 -11.2742 -2.9210 46.2985 -8.2339 -4.9549 -47.3379 19.5061 -46.8842 -12.1282 4.3771 -15.5978 -3.1264 -5427.7024 -841.5797 -287.5094 294.8482 -224.5210 37.7737 -7.3083 -25.1599 -1.6513 -1046.3320 -1055.4431 -181.9538 31.2059 -30.8456 44.7141 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES22 ALCAMI 2024-08-22T00:00:00.000 0 Wavefunction Pymetrozine CONF1water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-736.8604604 RMSD=8.562e-09 Dipole=0.505206,0.7847015,-1.6048692 Quadrupole=5.7696836,-2.859859,-2.9098245,15.7667277,7.4925256,2.3783355 PG=C01 [X(C10H11N5O1)] 0 1.0562601789 -2.1172245191 0.7421796656 0 1.2724108236 0.1101606062 0.1253379396 0 3.1308690743 -1.2050758287 0.5331378557 0 4.0012305084 -0.2805076968 -0.0421021001 0 -0.0714336604 0.4433496964 0.3039434193 0 -4.1970337828 1.1405853651 0.9360184602 0 2.163923887 1.26226379 0.318924323 0 3.5456712344 0.9107900844 -0.155577877 0 1.7548512181 -1.134663594 0.4804425898 0 4.3989824861 1.9933329081 -0.7220065109 0 -0.9415780263 -0.3536717041 -0.1985515706 0 -2.3760521917 -0.1085355284 -0.0409113517 0 -3.2875080031 -0.9021690757 -0.7465135694 0 -2.8927217374 0.8932144755 0.7953248549 0 -4.6479903568 -0.6549423508 -0.6056539538 0 -5.0534731371 0.3736945423 0.2378933172 0 2.2011977898 1.5555721751 1.3780689882 0 1.7664183237 2.0987254694 -0.2519668628 0 3.9523867951 2.3807618221 -1.6433775772 0 5.4065334274 1.6337469732 -0.9316611552 0 4.4534206495 2.8296427215 -0.0163470021 0 3.5024506248 -2.1451033616 0.5611887109 0 -0.6621818923 -1.2256055218 -0.7853999214 0 -2.9297819013 -1.6949855664 -1.3944498223 0 -2.2180652612 1.5112674422 1.3759951445 0 -5.3837095939 -1.245512161 -1.1372910545 0 -6.1080696613 0.5923925142 0.3661761536 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C10H11N5O)] 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 0 206.1398999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0563,-2.1172,.7422;1.2724,.1102,.1253;3.1309,-1.2051,.5331;4.0012,-.2805,-.0421;-.0714,.4434,.3039;-4.197,1.1406,.936;2.1639,1.2623,.3189;3.5457,.9108,-.1556;1.7549,-1.1347,.4804;4.399,1.9933,-.722;-.9416,-.3537,-.1986;-2.3761,-.1085,-.0409;-3.2875,-.9022,-.7465;-2.8927,.8932,.7953;-4.648,-.6549,-.6057;-5.0535,.3737,.2379;2.2012,1.5556,1.3781;1.7664,2.0987,-.252;3.9524,2.3808,-1.6434;5.4065,1.6337,-.9317;4.4534,2.8296,-.0163;3.5025,-2.1451,.5612;-.6622,-1.2256,-.7854;-2.9298,-1.695,-1.3944;-2.2181,1.5113,1.376;-5.3837,-1.2455,-1.1373;-6.1081,.5924,.3662; oldchk=opt-b3lyp-pople.chk #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 Pymetrozine CONF1 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 434 A 418 A 418 664 434 57 57 1015.3265495281 27 27 27 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 -0.0213598947 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.321306 0.000000 2.275899 2.313010 0.000000 3.558297 2.761723 1.394007 0.000000 2.832011 1.396006 3.608958 4.150941 0.000000 6.184496 5.624394 7.704713 8.377814 4.231576 0.000000 3.581481 1.469562 2.658691 2.426145 2.380686 6.391979 0.000000 4.021444 2.426445 2.263466 1.280469 3.676018 7.822651 1.502635 0.000000 1.233678 1.381461 1.378826 2.459442 2.420040 6.388211 2.436943 2.792031 0.000000 5.496755 3.746970 3.662420 2.406414 4.841450 8.795892 2.571670 1.490262 4.268686 0.000000 2.826031 2.285124 4.224344 4.945825 1.282535 3.757399 3.538809 4.662201 2.888202 5.856964 0.000000 4.053249 3.658791 5.644299 6.379601 2.394738 2.414678 4.756044 6.009907 4.288253 7.126208 1.463782 0.000000 4.749830 4.751610 6.551704 7.349039 3.641018 2.798392 5.961379 7.094249 5.194696 8.213810 2.470728 1.399457 0.000000 4.965886 4.290732 6.383981 7.043116 2.898879 1.334997 5.092428 6.508259 5.080490 7.528712 2.519817 1.403475 2.399276 0.000000 6.040977 6.014223 7.880999 8.675645 4.793588 2.409157 7.136715 8.354052 6.511998 9.427334 3.740854 2.403996 1.389919 2.727728 0.000000 6.617237 6.332371 8.340452 9.082623 4.982964 1.344986 7.272341 8.624881 6.977625 9.638130 4.198479 2.734751 2.390715 2.291174 1.390713 0.000000 3.899317 2.126310 3.033047 2.937379 2.748752 6.426896 1.099639 2.139024 2.870945 3.071190 4.000998 5.072867 6.378106 5.169751 7.465448 7.438218 0.000000 4.389406 2.083457 3.659675 3.270960 2.535154 6.155656 1.087932 2.141547 3.315322 2.676273 3.653813 4.698575 5.898484 4.925207 6.989451 7.051710 1.772305 0.000000 5.857501 3.932716 4.274382 3.106256 4.872038 8.637383 2.881018 2.130677 4.658110 1.094748 5.789261 6.986676 7.999880 7.417249 9.179262 9.416635 3.588418 2.606535 0.000000 5.983010 4.530953 3.922142 2.535855 5.740373 9.795914 3.495208 2.141910 4.795093 1.090145 6.692219 8.024813 9.058229 8.509319 10.316871 10.600346 3.951600 3.732108 1.783007 0.000000 6.048765 4.187419 4.281358 3.142956 5.125552 8.865116 2.794795 2.127296 4.821286 1.095597 6.266793 7.434729 8.624473 7.640312 9.763468 9.822288 2.939415 2.794591 1.760613 1.782243 0.000000 2.453035 3.201446 1.011193 2.022241 4.420284 8.379637 3.668855 3.139125 2.020300 4.424592 4.851373 6.250354 7.025561 7.084097 8.367305 8.924836 4.006938 4.656728 5.054306 4.487075 5.097646 0.000000 2.466075 2.521183 4.015744 4.815923 2.078717 4.588825 3.923761 4.760976 2.729959 5.998414 1.087530 2.177030 2.645460 3.458814 4.030463 4.784175 4.540318 4.151364 5.919143 6.710186 6.573117 4.472465 0.000000 4.542246 4.819412 6.378644 7.201981 3.953122 3.882972 6.134070 7.089172 5.076906 8.232051 2.679972 2.157662 1.084595 3.390467 2.157807 3.384383 6.676821 6.144250 8.002370 8.988258 8.768301 6.738007 2.394425 0.000000 4.928375 3.963668 6.058055 6.625790 2.626361 2.060898 4.514558 5.993909 4.856648 6.958399 2.754381 2.157857 3.387245 1.083665 3.811028 3.260197 4.419486 4.344131 6.924385 7.967106 6.941574 6.837928 3.818753 4.296739 0.000000 6.765021 6.909126 8.676982 9.497777 5.757576 3.376429 8.085560 9.238357 7.320410 10.313275 4.627002 3.397170 2.159781 3.809748 1.082910 2.149888 8.467817 7.943051 10.028394 11.169680 10.706658 9.091641 4.734664 2.507971 4.892622 0.000000 7.668835 7.400138 9.413647 10.155127 6.038796 2.068162 8.299207 9.673072 8.051168 10.655746 5.282669 3.819028 3.380438 3.257779 2.152238 1.084647 8.425887 8.041063 10.413902 11.634212 10.802624 9.994699 5.855676 4.293415 4.122645 2.482540 0.000000 C10H11N5O 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 0 206.1398999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9856,2.225,.5406;-1.2971,-.0177,.0294;-3.0971,1.3887,.3925;-4.0098,.4746,-.1316;.0343,-.3963,.2112;4.1354,-1.2297,.8379;-2.2317,-1.1229,.284;-3.6033,-.7381,-.1939;-1.7256,1.2605,.3308;-4.5052,-1.8101,-.7021;.93,.3411,-.3354;2.3552,.0458,-.1794;3.2899,.7688,-.9291;2.8405,-.9366,.6976;4.6409,.4736,-.7891;5.0141,-.5308,.0974;-2.2692,-1.3656,1.3558;-1.874,-2,-.2512;-4.0844,-2.2571,-1.6085;-5.4998,-1.4202,-.9191;-4.5853,-2.6103,.042;-3.4306,2.3432,.3804;.6793,1.1958,-.9594;2.9571,1.5449,-1.6097;2.148,-1.4997,1.3122;5.3938,1.0091,-1.354;6.0605,-.7857,.2263; 1.5093301 0.2265481 0.2073792 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= 418 RedAO= T EigKep= 1.33D-06 NBF= 418 NBsUse= 418 1.00D-06 EigRej= -1.00D+00 NBFU= 418 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= 432 432 432 432 432 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -736.860460351972 -736.860460351931 0.000000000041 -736.860460352 2 7.338267595624e+02 -3.747759808119e+03 1.261762509125e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415192630 LenY= 1415003833 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 3.7455 331.02 0.2989 0.000 55 58 -0.11523 57 58 0.68449 -736.722814888 2 Singlet-A 4.3513 284.93 0.0067 0.000 54 58 -0.11450 55 58 0.50992 56 58 -0.45860 3 Singlet-A 4.4752 277.05 0.1066 0.000 54 58 -0.23448 55 58 0.40193 56 58 0.52006 4 Singlet-A 4.6240 268.13 0.0226 0.000 52 58 0.14871 54 58 -0.13534 56 59 0.12372 57 59 0.65127 5 Singlet-A 4.8853 253.79 0.1683 0.000 53 58 0.14859 54 58 0.53654 55 58 0.17503 57 59 0.10498 57 60 0.31972 6 Singlet-A 4.9748 249.23 0.0294 0.000 53 58 -0.26563 54 58 -0.21099 55 58 -0.11458 57 60 0.58232 7 Singlet-A 4.9901 248.46 0.0034 0.000 54 59 -0.26460 55 59 0.63665 8 Singlet-A 5.1427 241.09 0.0251 0.000 53 58 0.54616 54 58 -0.19207 54 59 0.12205 56 59 0.20065 57 59 -0.18544 57 60 0.16292 9 Singlet-A 5.2836 234.66 0.0187 0.000 52 58 0.37722 53 58 -0.21103 54 59 0.13488 56 59 0.47979 57 59 -0.13416 10 Singlet-A 5.5194 224.63 0.0563 0.000 51 58 0.11167 52 58 -0.39192 52 59 -0.10125 54 59 -0.29166 56 59 0.44797 PT5110.800S 2024-08-22T20:41:05.000 -19.11185 -14.38886 -14.37521 -14.35990 -14.35727 -14.32482 -10.32092 -10.23122 -10.22964 -10.22096 -10.21760 -10.21507 -10.20184 -10.19931 -10.18692 -10.16953 -1.08902 -1.01798 -1.01254 -0.95630 -0.88278 -0.86551 -0.81895 -0.77886 -0.74371 -0.71506 -0.69229 -0.64892 -0.63496 -0.60299 -0.56286 -0.54792 -0.52664 -0.51733 -0.50966 -0.48663 -0.47816 -0.47057 -0.44868 -0.44340 -0.43309 -0.42675 -0.41653 -0.41176 -0.40572 -0.39456 -0.38428 -0.37542 -0.36085 -0.33886 -0.31755 -0.30201 -0.28735 -0.28162 -0.27243 -0.25676 -0.23607 -0.07265 -0.04222 -0.02414 0.00534 0.01317 0.01693 0.02132 0.02556 0.02979 0.03704 0.04156 0.04545 0.05216 0.05522 0.05736 0.06182 0.06495 0.07283 0.07871 0.08172 0.08720 0.09054 0.09775 0.10148 0.10815 0.10964 0.12044 0.12175 0.12483 0.12969 0.13297 0.13868 0.14213 0.14783 0.14987 0.15712 0.15883 0.16489 0.16613 0.17094 0.17339 0.17918 0.18118 0.18894 0.19407 0.19862 0.20269 0.20531 0.20772 0.21196 0.21416 0.21593 0.22120 0.22381 0.22711 0.23066 0.23780 0.24224 0.24498 0.24815 0.25212 0.25649 0.25870 0.26117 0.26272 0.26836 0.27688 0.27810 0.28230 0.28428 0.28842 0.29161 0.29881 0.30345 0.30409 0.30908 0.31285 0.31849 0.32623 0.33169 0.33867 0.34405 0.35263 0.36140 0.36567 0.36847 0.37972 0.39298 0.40546 0.40825 0.42214 0.42652 0.44293 0.44433 0.45701 0.46994 0.47775 0.48865 0.51000 0.51099 0.52054 0.53447 0.54758 0.55088 0.55502 0.57039 0.57459 0.58888 0.59423 0.60594 0.60868 0.61650 0.63347 0.63692 0.64556 0.64846 0.65156 0.66152 0.66685 0.67657 0.68526 0.70100 0.71188 0.71395 0.72264 0.72696 0.73625 0.74174 0.74744 0.75062 0.75729 0.76933 0.78166 0.79424 0.80244 0.82063 0.83358 0.84320 0.84450 0.85085 0.86552 0.87212 0.88705 0.89356 0.89921 0.90352 0.90842 0.91508 0.92788 0.94219 0.95678 0.96032 0.96529 0.98707 0.99473 1.00367 1.00588 1.02108 1.03016 1.03714 1.04418 1.06075 1.07914 1.08899 1.10294 1.10421 1.11277 1.14685 1.15519 1.18163 1.19450 1.19848 1.22691 1.24407 1.26871 1.27575 1.29215 1.29319 1.31161 1.34075 1.37615 1.38185 1.39880 1.43387 1.44448 1.45635 1.46058 1.47921 1.49272 1.52005 1.52406 1.53414 1.53823 1.55255 1.57129 1.58256 1.58484 1.58985 1.60583 1.61099 1.62186 1.63111 1.65446 1.65481 1.66757 1.68316 1.70242 1.71217 1.74517 1.74834 1.75708 1.76462 1.78149 1.78769 1.80480 1.82860 1.83596 1.84468 1.85121 1.87039 1.88455 1.89693 1.92051 1.93969 1.94719 1.94848 1.96796 1.98991 2.00094 2.02285 2.02876 2.05202 2.05813 2.07470 2.08252 2.09981 2.13313 2.14713 2.16517 2.17302 2.17986 2.20587 2.23056 2.27207 2.29907 2.32735 2.33324 2.36033 2.36385 2.39651 2.40112 2.41432 2.43722 2.44754 2.46825 2.48348 2.49288 2.49826 2.51166 2.52947 2.54513 2.56021 2.57601 2.59091 2.62236 2.63412 2.65462 2.67238 2.68444 2.69876 2.70925 2.71505 2.72237 2.73383 2.74662 2.75517 2.77048 2.77737 2.78411 2.80034 2.80760 2.83690 2.84425 2.85721 2.87443 2.88366 2.89193 2.90107 2.90727 2.93384 2.94261 2.97761 2.98485 2.99254 2.99990 3.01874 3.04659 3.06377 3.09058 3.16417 3.21842 3.23869 3.25775 3.28702 3.34237 3.34676 3.37664 3.41419 3.47857 3.50582 3.53357 3.55384 3.61641 3.62707 3.67294 3.68898 3.75325 3.76495 3.80646 3.83166 3.86394 3.89226 3.91756 3.92082 3.97545 3.98625 4.02513 4.04792 4.07393 4.12750 4.15453 4.26236 4.28515 4.43552 4.46250 4.55741 4.62924 4.72992 4.94651 5.06551 5.19758 5.21093 5.28152 5.48747 5.79845 23.68398 23.81464 23.86961 23.89781 23.91395 23.96357 23.96935 24.00217 24.05059 24.13328 35.47858 35.54113 35.59180 35.61605 35.64657 50.01428 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 O N N N N N C C C C C C C C C C H H H H H H H H H H H -0.483296 0.060398 -0.329806 -0.124582 0.069339 -0.189529 -0.345649 0.230003 0.308630 -0.697861 -1.344651 1.561898 -0.414283 -0.226075 -0.060755 -0.225630 0.220532 0.206921 0.188782 0.171408 0.184871 0.361512 0.173677 0.180826 0.169090 0.177479 0.176750 -0.00000 -1.4065 -2.1260 -3.9710 4.7188 -81.3497 -96.3512 -93.9803 20.1499 -11.2742 -2.9210 9.2107 -5.7908 -3.4199 20.1499 -11.2742 -2.9210 46.2986 -8.2339 -4.9549 -47.3379 19.5061 -46.8842 -12.1282 4.3771 -15.5978 -3.1264 -5427.7022 -841.5797 -287.5094 294.8483 -224.5210 37.7737 -7.3083 -25.1599 -1.6513 -1046.3320 -1055.4431 -181.9538 31.2059 -30.8456 44.7141 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES22 ALCAMI 2024-08-22T00:00:00.000 0 Electronicspectrum Pymetrozine CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-736.8604604 RMSD=6.480e-09 PG=C01 [X(C10H11N5O1)] 0 1.0562601789 -2.1172245191 0.7421796656 0 1.2724108236 0.1101606062 0.1253379396 0 3.1308690743 -1.2050758287 0.5331378557 0 4.0012305084 -0.2805076968 -0.0421021001 0 -0.0714336604 0.4433496964 0.3039434193 0 -4.1970337828 1.1405853651 0.9360184602 0 2.163923887 1.26226379 0.318924323 0 3.5456712344 0.9107900844 -0.155577877 0 1.7548512181 -1.134663594 0.4804425898 0 4.3989824861 1.9933329081 -0.7220065109 0 -0.9415780263 -0.3536717041 -0.1985515706 0 -2.3760521917 -0.1085355284 -0.0409113517 0 -3.2875080031 -0.9021690757 -0.7465135694 0 -2.8927217374 0.8932144755 0.7953248549 0 -4.6479903568 -0.6549423508 -0.6056539538 0 -5.0534731371 0.3736945423 0.2378933172 0 2.2011977898 1.5555721751 1.3780689882 0 1.7664183237 2.0987254694 -0.2519668628 0 3.9523867951 2.3807618221 -1.6433775772 0 5.4065334274 1.6337469732 -0.9316611552 0 4.4534206495 2.8296427215 -0.0163470021 0 3.5024506248 -2.1451033616 0.5611887109 0 -0.6621818923 -1.2256055218 -0.7853999214 0 -2.9297819013 -1.6949855664 -1.3944498223 0 -2.2180652612 1.5112674422 1.3759951445 0 -5.3837095939 -1.245512161 -1.1372910545 0 -6.1080696613 0.5923925142 0.3661761536 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C10H11N5O)] 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 0 206.1398999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0563,-2.1172,.7422;1.2724,.1102,.1253;3.1309,-1.2051,.5331;4.0012,-.2805,-.0421;-.0714,.4434,.3039;-4.197,1.1406,.936;2.1639,1.2623,.3189;3.5457,.9108,-.1556;1.7549,-1.1347,.4804;4.399,1.9933,-.722;-.9416,-.3537,-.1986;-2.3761,-.1085,-.0409;-3.2875,-.9022,-.7465;-2.8927,.8932,.7953;-4.648,-.6549,-.6057;-5.0535,.3737,.2379;2.2012,1.5556,1.3781;1.7664,2.0987,-.252;3.9524,2.3808,-1.6434;5.4065,1.6337,-.9317;4.4534,2.8296,-.0163;3.5025,-2.1451,.5612;-.6622,-1.2256,-.7854;-2.9298,-1.695,-1.3944;-2.2181,1.5113,1.376;-5.3837,-1.2455,-1.1373;-6.1081,.5924,.3662; oldchk=opt-b3lyp-pople.chk #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 Pymetrozine CONF1 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 819 A 723 A 723 1049 819 57 57 1015.3265495281 27 27 27 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 -0.0213598947 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.321306 0.000000 2.275899 2.313010 0.000000 3.558297 2.761723 1.394007 0.000000 2.832011 1.396006 3.608958 4.150941 0.000000 6.184496 5.624394 7.704713 8.377814 4.231576 0.000000 3.581481 1.469562 2.658691 2.426145 2.380686 6.391979 0.000000 4.021444 2.426445 2.263466 1.280469 3.676018 7.822651 1.502635 0.000000 1.233678 1.381461 1.378826 2.459442 2.420040 6.388211 2.436943 2.792031 0.000000 5.496755 3.746970 3.662420 2.406414 4.841450 8.795892 2.571670 1.490262 4.268686 0.000000 2.826031 2.285124 4.224344 4.945825 1.282535 3.757399 3.538809 4.662201 2.888202 5.856964 0.000000 4.053249 3.658791 5.644299 6.379601 2.394738 2.414678 4.756044 6.009907 4.288253 7.126208 1.463782 0.000000 4.749830 4.751610 6.551704 7.349039 3.641018 2.798392 5.961379 7.094249 5.194696 8.213810 2.470728 1.399457 0.000000 4.965886 4.290732 6.383981 7.043116 2.898879 1.334997 5.092428 6.508259 5.080490 7.528712 2.519817 1.403475 2.399276 0.000000 6.040977 6.014223 7.880999 8.675645 4.793588 2.409157 7.136715 8.354052 6.511998 9.427334 3.740854 2.403996 1.389919 2.727728 0.000000 6.617237 6.332371 8.340452 9.082623 4.982964 1.344986 7.272341 8.624881 6.977625 9.638130 4.198479 2.734751 2.390715 2.291174 1.390713 0.000000 3.899317 2.126310 3.033047 2.937379 2.748752 6.426896 1.099639 2.139024 2.870945 3.071190 4.000998 5.072867 6.378106 5.169751 7.465448 7.438218 0.000000 4.389406 2.083457 3.659675 3.270960 2.535154 6.155656 1.087932 2.141547 3.315322 2.676273 3.653813 4.698575 5.898484 4.925207 6.989451 7.051710 1.772305 0.000000 5.857501 3.932716 4.274382 3.106256 4.872038 8.637383 2.881018 2.130677 4.658110 1.094748 5.789261 6.986676 7.999880 7.417249 9.179262 9.416635 3.588418 2.606535 0.000000 5.983010 4.530953 3.922142 2.535855 5.740373 9.795914 3.495208 2.141910 4.795093 1.090145 6.692219 8.024813 9.058229 8.509319 10.316871 10.600346 3.951600 3.732108 1.783007 0.000000 6.048765 4.187419 4.281358 3.142956 5.125552 8.865116 2.794795 2.127296 4.821286 1.095597 6.266793 7.434729 8.624473 7.640312 9.763468 9.822288 2.939415 2.794591 1.760613 1.782243 0.000000 2.453035 3.201446 1.011193 2.022241 4.420284 8.379637 3.668855 3.139125 2.020300 4.424592 4.851373 6.250354 7.025561 7.084097 8.367305 8.924836 4.006938 4.656728 5.054306 4.487075 5.097646 0.000000 2.466075 2.521183 4.015744 4.815923 2.078717 4.588825 3.923761 4.760976 2.729959 5.998414 1.087530 2.177030 2.645460 3.458814 4.030463 4.784175 4.540318 4.151364 5.919143 6.710186 6.573117 4.472465 0.000000 4.542246 4.819412 6.378644 7.201981 3.953122 3.882972 6.134070 7.089172 5.076906 8.232051 2.679972 2.157662 1.084595 3.390467 2.157807 3.384383 6.676821 6.144250 8.002370 8.988258 8.768301 6.738007 2.394425 0.000000 4.928375 3.963668 6.058055 6.625790 2.626361 2.060898 4.514558 5.993909 4.856648 6.958399 2.754381 2.157857 3.387245 1.083665 3.811028 3.260197 4.419486 4.344131 6.924385 7.967106 6.941574 6.837928 3.818753 4.296739 0.000000 6.765021 6.909126 8.676982 9.497777 5.757576 3.376429 8.085560 9.238357 7.320410 10.313275 4.627002 3.397170 2.159781 3.809748 1.082910 2.149888 8.467817 7.943051 10.028394 11.169680 10.706658 9.091641 4.734664 2.507971 4.892622 0.000000 7.668835 7.400138 9.413647 10.155127 6.038796 2.068162 8.299207 9.673072 8.051168 10.655746 5.282669 3.819028 3.380438 3.257779 2.152238 1.084647 8.425887 8.041063 10.413902 11.634212 10.802624 9.994699 5.855676 4.293415 4.122645 2.482540 0.000000 C10H11N5O 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 0 206.1398999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9856,2.225,.5406;-1.2971,-.0177,.0294;-3.0971,1.3887,.3925;-4.0098,.4746,-.1316;.0343,-.3963,.2112;4.1354,-1.2297,.8379;-2.2317,-1.1229,.284;-3.6033,-.7381,-.1939;-1.7256,1.2605,.3308;-4.5052,-1.8101,-.7021;.93,.3411,-.3354;2.3552,.0458,-.1794;3.2899,.7688,-.9291;2.8405,-.9366,.6976;4.6409,.4736,-.7891;5.0141,-.5308,.0974;-2.2692,-1.3656,1.3558;-1.874,-2,-.2512;-4.0844,-2.2571,-1.6085;-5.4998,-1.4202,-.9191;-4.5853,-2.6103,.042;-3.4306,2.3432,.3804;.6793,1.1958,-.9594;2.9571,1.5449,-1.6097;2.148,-1.4997,1.3122;5.3938,1.0091,-1.354;6.0605,-.7857,.2263; 1.5093301 0.2265481 0.2073792 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= 723 RedAO= T EigKep= 2.39D-06 NBF= 723 NBsUse= 722 1.00D-06 EigRej= 8.43D-07 NBFU= 722 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= 808 808 808 808 808 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -736.863784286378 -736.910638503282 -0.046854216904 -736.910677464070 -0.000038960788 -736.910858002021 -0.000180537951 -736.910877084853 -0.000019082833 -736.910880807099 -0.000003722246 -736.910880942106 -0.000000135007 -736.910880965154 -0.000000023048 -736.910880968582 -0.000000003429 -736.910880968483 0.000000000099 -736.910880968619 -0.000000000136 -736.910880969 11 7.335676927749e+02 -3.747831602513e+03 1.262042949690e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414222066 LenY= 1413550486 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. PT5113.200S 2024-08-22T20:51:47.000 -19.11002 -14.38716 -14.37322 -14.35831 -14.35567 -14.32361 -10.31706 -10.22910 -10.22736 -10.21871 -10.21567 -10.21320 -10.19992 -10.19757 -10.18507 -10.16797 -1.08475 -1.01390 -1.00890 -0.95328 -0.87949 -0.86244 -0.81653 -0.77660 -0.74165 -0.71283 -0.68967 -0.64680 -0.63295 -0.60024 -0.56057 -0.54571 -0.52503 -0.51502 -0.50817 -0.48497 -0.47612 -0.46889 -0.44678 -0.44176 -0.43168 -0.42562 -0.41585 -0.41027 -0.40409 -0.39377 -0.38345 -0.37377 -0.35972 -0.33769 -0.31647 -0.30120 -0.28619 -0.28077 -0.27165 -0.25568 -0.23511 -0.07205 -0.04201 -0.02338 0.00394 0.01196 0.01717 0.02027 0.02516 0.02884 0.03588 0.04068 0.04423 0.05046 0.05343 0.05591 0.06087 0.06314 0.07185 0.07680 0.08044 0.08577 0.08912 0.09671 0.09978 0.10608 0.10793 0.11899 0.12183 0.12300 0.12879 0.13128 0.13626 0.14006 0.14622 0.14773 0.15550 0.15748 0.16260 0.16369 0.16793 0.16934 0.17568 0.17810 0.18494 0.18948 0.19201 0.19676 0.19886 0.20114 0.20530 0.20827 0.21157 0.21706 0.21865 0.22113 0.22414 0.22910 0.23407 0.23775 0.24097 0.24407 0.24913 0.25156 0.25265 0.25893 0.26118 0.26764 0.26937 0.27356 0.27786 0.28190 0.28393 0.28698 0.29114 0.29353 0.30081 0.30246 0.30777 0.31144 0.31998 0.32278 0.33082 0.33846 0.34059 0.34628 0.34800 0.35273 0.35859 0.36955 0.37688 0.37946 0.38152 0.39154 0.39897 0.40622 0.40924 0.41765 0.42192 0.43149 0.43356 0.44387 0.44436 0.45020 0.45335 0.46546 0.47018 0.47656 0.47779 0.50048 0.50147 0.50877 0.51552 0.52535 0.53226 0.53690 0.53879 0.54095 0.55132 0.55692 0.56043 0.56313 0.56739 0.57151 0.58048 0.58415 0.58579 0.59088 0.59282 0.59646 0.60357 0.60505 0.61822 0.62271 0.62573 0.62876 0.63136 0.63304 0.64082 0.64672 0.64832 0.65588 0.66319 0.66890 0.67324 0.67861 0.67889 0.68613 0.69997 0.70219 0.70634 0.71077 0.71330 0.72141 0.72733 0.73240 0.73579 0.73913 0.74778 0.75405 0.75747 0.76587 0.77642 0.78118 0.78442 0.79354 0.79997 0.80789 0.81993 0.82265 0.82794 0.83687 0.84442 0.84992 0.85651 0.86154 0.86751 0.86884 0.88609 0.89263 0.90208 0.91254 0.92040 0.92496 0.93328 0.94033 0.94565 0.96217 0.97082 0.97549 0.98797 1.00379 1.00801 1.01118 1.02269 1.03701 1.03892 1.03961 1.05061 1.06240 1.07006 1.07449 1.08376 1.08709 1.09472 1.09527 1.10620 1.11561 1.12521 1.14172 1.14551 1.14908 1.15420 1.15793 1.16562 1.17232 1.17613 1.18296 1.18526 1.19672 1.20283 1.20993 1.21744 1.22251 1.23155 1.23884 1.24215 1.24673 1.25140 1.26033 1.26720 1.27467 1.28431 1.29196 1.29869 1.30853 1.32563 1.33294 1.33861 1.34804 1.35624 1.36143 1.37716 1.37874 1.38569 1.38940 1.39088 1.39935 1.40960 1.41024 1.41750 1.43301 1.43794 1.43974 1.44692 1.46187 1.46480 1.47606 1.48195 1.48804 1.50335 1.50824 1.51282 1.52996 1.53157 1.55053 1.55393 1.55832 1.56255 1.57067 1.59739 1.61712 1.62462 1.63530 1.64360 1.64721 1.65838 1.66733 1.67548 1.68264 1.68406 1.69949 1.70560 1.72166 1.72625 1.74519 1.75868 1.77107 1.79784 1.82505 1.83165 1.85374 1.85497 1.87305 1.88013 1.89004 1.89860 1.90373 1.92510 1.94276 1.97085 1.97627 1.99628 2.00992 2.02504 2.03312 2.04961 2.05386 2.05871 2.06207 2.08069 2.09012 2.10451 2.12438 2.13584 2.14289 2.15938 2.17018 2.18619 2.19105 2.20424 2.22960 2.24887 2.25813 2.26441 2.28307 2.31314 2.32380 2.34410 2.36557 2.37706 2.39270 2.42102 2.42933 2.44078 2.47625 2.49087 2.50143 2.51021 2.52334 2.53153 2.55965 2.56772 2.57491 2.58116 2.60790 2.61997 2.63636 2.64711 2.66724 2.69485 2.70666 2.71699 2.73576 2.74088 2.76166 2.76779 2.77767 2.78711 2.79869 2.80404 2.81256 2.83669 2.84410 2.85210 2.86051 2.86966 2.87546 2.88263 2.90138 2.90702 2.90960 2.91988 2.92301 2.93107 2.93726 2.94355 2.95662 2.96238 2.96960 2.99187 2.99787 3.02112 3.03448 3.04423 3.05863 3.06903 3.09519 3.11356 3.12367 3.12629 3.14320 3.14555 3.16648 3.18390 3.19605 3.21253 3.21860 3.23215 3.24914 3.25102 3.27193 3.28050 3.28401 3.29191 3.31695 3.31802 3.32442 3.33782 3.35007 3.36251 3.38033 3.39589 3.40624 3.41348 3.41832 3.43785 3.44291 3.46204 3.47265 3.48178 3.49501 3.50897 3.52674 3.54122 3.55252 3.56437 3.56598 3.58849 3.60771 3.61367 3.61950 3.63301 3.65277 3.66385 3.67222 3.70327 3.72602 3.73002 3.74231 3.74595 3.75600 3.76323 3.79623 3.81794 3.82306 3.84027 3.85734 3.88060 3.90722 3.91260 3.92864 3.94538 3.96515 3.98021 3.98481 3.99202 4.00148 4.01559 4.02424 4.04205 4.05271 4.06983 4.07594 4.08749 4.10364 4.10816 4.12803 4.15341 4.16656 4.18736 4.19360 4.21515 4.21878 4.22700 4.23808 4.25097 4.26053 4.28389 4.29234 4.29932 4.30653 4.30827 4.31313 4.32824 4.33372 4.34548 4.34877 4.37220 4.38674 4.39287 4.42096 4.42429 4.43082 4.44620 4.45871 4.47029 4.47565 4.48991 4.49952 4.50459 4.52636 4.54194 4.55056 4.57068 4.59536 4.60873 4.62203 4.62886 4.63498 4.64751 4.67278 4.70034 4.72062 4.74372 4.75026 4.78949 4.81893 4.83865 4.84311 4.85283 4.89862 4.91594 4.93994 4.96846 4.99788 5.01783 5.09338 5.09971 5.12771 5.15176 5.15962 5.18452 5.21353 5.23582 5.27410 5.29284 5.37816 5.38800 5.42258 5.44528 5.47746 5.54278 5.61180 5.62566 5.64064 5.67909 5.68882 5.70736 5.75179 5.76706 5.77887 5.78831 5.80528 5.83897 5.86707 5.92360 5.94405 5.98713 6.01227 6.05049 6.15900 6.22016 6.26469 6.35840 6.53907 6.67085 6.82453 6.87860 7.00143 7.06586 7.10031 7.13374 7.15726 7.16793 7.19486 7.20042 7.25369 7.30393 7.30736 7.31421 7.34552 7.35184 7.37108 7.38821 7.39872 7.41048 7.46085 7.47733 7.48498 7.50190 7.54888 7.57377 7.59384 7.60527 7.64928 7.70435 7.76280 7.79282 7.83811 7.86817 7.92999 7.93826 7.96249 8.00486 8.04395 8.04815 8.06114 8.08814 8.12662 8.14825 8.21444 8.22627 8.25966 8.36584 8.39938 8.42640 8.53055 8.61322 8.80365 10.17339 10.25415 10.30525 10.37523 10.38115 10.42097 10.48723 10.49832 10.53379 10.58772 10.68290 10.68552 10.69744 10.75977 10.80125 10.85929 10.95325 11.05744 11.08587 11.12943 11.29069 11.45569 11.48761 11.88548 11.95869 14.39457 14.46719 14.66682 14.85085 15.08048 24.26749 24.38594 24.46568 24.89057 25.08116 25.08504 25.16418 25.19317 25.41338 25.67229 36.05316 36.06490 36.28279 36.28817 36.30203 50.43971 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 O N N N N N C C C C C C C C C C H H H H H H H H H H H -0.868782 -0.557919 -0.557176 -0.787650 -0.675928 -1.045546 0.206614 0.626106 1.394686 -0.498399 0.208807 0.609770 0.107032 -0.010583 -0.187137 0.062167 0.176625 0.173011 0.188764 0.159414 0.179211 0.256731 0.166862 0.165833 0.181291 0.158974 0.167221 -0.00000 -1.4279 -2.1579 -3.9000 4.6803 -81.0117 -96.1528 -93.6172 19.7583 -11.0266 -2.9256 9.2488 -5.8922 -3.3566 19.7583 -11.0266 -2.9256 43.6680 -8.2405 -4.8063 -46.3698 19.1792 -45.6603 -12.1379 4.3131 -15.2417 -3.2153 -5416.8868 -840.9112 -286.6103 285.7485 -219.8310 36.5399 -7.4655 -24.8340 -1.5351 -1044.2904 -1052.0236 -181.7814 30.2316 -29.9955 43.3368 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES22 ALCAMI 2024-08-22T00:00:00.000 0 Single Point Pymetrozine CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-736.910881 RMSD=5.622e-09 Dipole=0.5133337,0.7988548,-1.5776334 Quadrupole=5.8180378,-2.958351,-2.8596867,15.4725168,7.3218235,2.3837625 PG=C01 [X(C10H11N5O1)] 0 1.0562601789 -2.1172245191 0.7421796656 0 1.2724108236 0.1101606062 0.1253379396 0 3.1308690743 -1.2050758287 0.5331378557 0 4.0012305084 -0.2805076968 -0.0421021001 0 -0.0714336604 0.4433496964 0.3039434193 0 -4.1970337828 1.1405853651 0.9360184602 0 2.163923887 1.26226379 0.318924323 0 3.5456712344 0.9107900844 -0.155577877 0 1.7548512181 -1.134663594 0.4804425898 0 4.3989824861 1.9933329081 -0.7220065109 0 -0.9415780263 -0.3536717041 -0.1985515706 0 -2.3760521917 -0.1085355284 -0.0409113517 0 -3.2875080031 -0.9021690757 -0.7465135694 0 -2.8927217374 0.8932144755 0.7953248549 0 -4.6479903568 -0.6549423508 -0.6056539538 0 -5.0534731371 0.3736945423 0.2378933172 0 2.2011977898 1.5555721751 1.3780689882 0 1.7664183237 2.0987254694 -0.2519668628 0 3.9523867951 2.3807618221 -1.6433775772 0 5.4065334274 1.6337469732 -0.9316611552 0 4.4534206495 2.8296427215 -0.0163470021 0 3.5024506248 -2.1451033616 0.5611887109 0 -0.6621818923 -1.2256055218 -0.7853999214 0 -2.9297819013 -1.6949855664 -1.3944498223 0 -2.2180652612 1.5112674422 1.3759951445 0 -5.3837095939 -1.245512161 -1.1372910545 0 -6.1080696613 0.5923925142 0.3661761536