Gaussian 16 GINC-VELLON APULGAR Optimization fenhexamid CONF1 gas EM64L-G16RevC.01 25-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 79 79 536 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H17Cl2NO2)] C1[X(C14H17Cl2NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 285.0612999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;5;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4157,-2.1015,.1677;4.3233,-1.0837,-.1804;-1.8761,1.8701,.6304;4.5476,1.8865,-.3015;-.6451,-.0094,.3167;-3.0372,-.2423,.7562;-4.3169,.5874,.5857;-3.0983,-1.4225,-.2278;-4.5678,1.029,-.853;-3.2934,-.9799,-1.673;-4.5658,-.1526,-1.8155;-2.9545,-.7681,2.1954;-1.8128,.6643,.5437;.645,.4975,.1716;1.7108,-.4019,.0821;.9475,1.859,.0979;3.0191,.0422,-.0757;2.2475,2.294,-.0581;3.307,1.4017,-.1492;-4.293,1.4536,1.2475;-5.1548,-.0357,.9185;-3.9481,-2.0465,.0696;-2.2298,-2.0844,-.1388;-3.8083,1.7537,-1.1538;-5.525,1.5528,-.9066;-3.3361,-1.8568,-2.323;-2.4303,-.3941,-2.0065;-5.4314,-.7921,-1.6109;-4.6765,.196,-2.8447;-3.8282,-1.3825,2.4177;-2.0687,-1.3845,2.36;-2.9308,.0507,2.9153;-.7111,-1.0126,.2866;.1544,2.5836,.1676;2.4554,3.3539,-.112;5.1859,1.1671,-.3567; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4451891/Gau-12742.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4451891/" chk=/home/apulgar/almacen/pesticidas/G2-G4/fenhexamid/gaussian/gas/CONF1/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization fenhexamid CONF1 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 15 16 16 17 18 18 15 17 13 19 36 13 14 33 7 8 12 13 9 20 21 10 22 23 11 24 25 11 26 27 28 29 30 31 32 15 16 17 18 34 19 19 35 1.7272 1.7261 1.2106 1.3405 0.9633 1.3671 1.3937 1.0059 1.5346 1.5378 1.5345 1.5382 1.5257 1.0904 1.0959 1.5241 1.0954 1.0956 1.524 1.0921 1.0924 1.5244 1.0924 1.0951 1.0955 1.0922 1.091 1.0916 1.0905 1.3975 1.3967 1.3906 1.3797 1.0765 1.3916 1.3882 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 19 13 13 14 7 7 7 8 8 12 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 11 11 26 9 9 9 10 10 28 6 6 6 30 30 31 3 3 5 5 5 15 1 1 14 14 14 18 2 2 15 16 16 19 4 4 17 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 36 14 33 33 8 12 13 12 13 13 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 30 31 32 31 32 32 5 6 6 15 16 16 14 17 17 18 34 34 15 19 19 19 35 35 17 18 18 110.4653 128.96 116.1341 114.8523 108.1023 109.5375 109.2536 109.8311 113.3032 106.7737 113.4791 110.1071 107.2465 110.2427 108.9763 106.5017 112.8892 107.1133 112.3486 108.8781 110.7293 104.4064 111.769 109.7161 109.2161 109.8557 109.997 106.1267 110.6753 109.6358 110.0737 110.3312 109.824 106.2045 111.2775 109.4842 110.3327 108.9873 110.2347 106.3919 109.9314 112.2497 111.2863 107.5307 107.7976 107.8661 123.1853 122.3856 114.3531 118.6004 124.0904 117.3071 119.9833 118.7298 121.2869 121.1575 119.5449 119.2972 120.623 118.5362 120.8405 121.5984 119.7222 118.6794 123.4181 118.7724 117.8095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 36 36 14 14 33 33 13 13 33 33 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 8 8 12 12 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 5 5 16 16 5 5 15 15 1 1 14 14 14 14 34 34 2 2 15 15 16 16 35 35 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 17 18 3 6 3 6 15 16 15 16 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 30 31 32 30 31 32 30 31 32 3 5 3 5 3 5 11 24 25 11 24 25 11 24 25 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 1 17 1 17 18 34 18 34 2 19 2 19 19 35 19 35 4 18 4 18 4 17 4 17 0.4096 -179.6402 1.366 -175.5299 178.5415 1.6457 173.4568 -7.089 -3.7487 175.7055 -54.0749 -178.1817 66.3274 -173.7263 62.167 -53.3239 69.6382 -54.4686 -169.9595 55.9757 -63.8572 -177.9395 175.4419 55.6089 -58.4733 -65.2587 174.9083 60.8261 59.1151 178.7539 -60.2396 -59.4696 60.1693 -178.8242 177.3056 -63.0555 57.951 19.6682 -163.4082 140.2525 -42.8239 -98.7082 78.2155 54.2313 -67.8839 176.1793 178.2644 56.1492 -59.7876 -65.1875 172.6973 56.7605 -57.6747 -179.6083 63.9145 61.1376 -60.7961 -177.2733 175.3773 53.4436 -63.0336 -53.3084 67.2325 -176.0015 68.7267 -170.7324 -53.9665 -174.8064 -54.2655 62.5005 54.8707 -65.9624 177.6202 176.3953 55.5622 -60.8552 -66.8654 172.3014 55.884 -0.6107 179.4095 179.898 -0.0818 -179.4066 0.8277 0.0541 -179.7116 -0.1384 -179.9659 179.8416 0.0141 0.0426 -179.9727 179.8088 -0.2064 0.2013 -179.7494 -179.9677 0.0816 179.9369 -0.1101 -0.048 179.905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 555 A 536 A 854 555 1739.7830307982 36 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= 536 RedAO= T EigKep= 1.37D-06 NBF= 536 NBsUse= 534 1.00D-06 EigRej= 6.79D-07 NBFU= 534 Berny optimization. local minimum Step number 16 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00163 0.00311 0.00587 0.00664 0.00869 0.01508 0.01913 0.01993 0.02027 0.02139 0.02170 0.02202 0.02209 0.02221 0.02250 0.02259 0.02286 0.02310 0.02457 0.03690 0.03930 0.04157 0.04265 0.04587 0.04787 0.04903 0.04924 0.05471 0.05522 0.05608 0.05763 0.06204 0.06501 0.07365 0.08135 0.08200 0.08200 0.08316 0.08338 0.08474 0.08793 0.11974 0.12177 0.13841 0.15300 0.15684 0.15899 0.16001 0.16023 0.16066 0.16096 0.16266 0.16899 0.20850 0.22442 0.23040 0.23777 0.24539 0.25011 0.25451 0.25719 0.26587 0.27450 0.27754 0.28303 0.28493 0.29323 0.29485 0.29938 0.30627 0.31860 0.33117 0.34055 0.34149 0.34216 0.34264 0.34285 0.34536 0.34553 0.34570 0.34606 0.34626 0.34725 0.34753 0.35181 0.35844 0.36323 0.36488 0.41695 0.42713 0.44785 0.46802 0.47001 0.47862 0.49492 0.50219 0.53327 0.54837 0.55990 0.63271 0.98158 -9.89635154e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.32159 3.31716 2.30395 2.56762 1.82549 2.60231 2.65298 1.90440 2.92041 2.92463 2.91702 2.92879 2.90062 2.06204 2.07294 2.90102 2.07235 2.07351 2.89990 2.07013 2.06810 2.90068 2.06810 2.07212 2.07493 2.06818 2.06689 2.06745 2.06467 2.65865 2.65124 2.64296 2.61703 2.03763 2.64569 2.63176 2.04596 1.91758 2.25331 2.02550 2.00360 1.89122 1.92030 1.89173 1.92027 1.99131 1.84832 1.96671 1.90671 1.87650 1.92535 1.90999 1.87579 1.97320 1.86612 1.94937 1.90093 1.93877 1.82745 1.94949 1.90224 1.91249 1.91504 1.92357 1.85868 1.93448 1.91539 1.91523 1.92873 1.90909 1.85944 1.94111 1.90731 1.92692 1.90178 1.92293 1.86187 1.91883 1.94459 1.93218 1.88582 1.89043 1.89046 2.15049 2.12443 2.00674 2.07158 2.15475 2.05685 2.08447 2.08841 2.11031 2.11103 2.06851 2.10364 2.12052 2.06020 2.10246 2.11801 2.10385 2.06133 2.15343 2.06204 2.06772 0.00216 -3.13966 -0.01715 -3.10026 -3.11409 0.08598 -3.04938 0.09580 0.04803 -3.08997 -0.95811 -3.10470 1.14795 -3.05821 1.07839 -0.95215 1.21140 -0.93518 -2.96572 0.97206 -1.11973 -3.10921 3.07217 0.98039 -1.00909 -1.13682 3.05458 1.06510 1.04358 3.13377 -1.04445 -1.03887 1.05132 -3.12690 3.08443 -1.10856 0.99640 0.51807 -2.68104 2.62666 -0.57245 -1.54192 1.54216 0.97082 -1.14807 3.10751 3.10696 0.98807 -1.03953 -1.11595 3.04834 1.02074 -0.98570 -3.12086 1.12470 1.08601 -1.04915 -3.08677 3.08992 0.95476 -1.08286 -0.94630 1.15402 -3.08654 1.16516 -3.01770 -0.97507 -3.07664 -0.97632 1.06631 0.94773 -1.15586 3.09027 3.07511 0.97151 -1.06554 -1.16630 3.01329 0.97624 0.00531 -3.13521 -3.13967 0.00300 3.13802 -0.00852 -0.00001 3.13663 -0.00083 3.13856 3.13968 -0.00412 -0.00193 3.14039 -3.13847 0.00385 -0.00023 3.14159 -3.13969 0.00213 -3.14051 0.00087 0.00037 -3.14144 0.00000 -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 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0.00000 0.00000 0.00005 0.00005 -0.00000 -0.00001 -0.00002 -0.00002 0.00010 0.00011 0.00012 0.00012 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00009 -0.00009 -0.00010 -0.00010 -0.00010 -0.00009 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00003 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 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0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00014 -0.00013 -0.00016 -0.00015 -0.00015 -0.00014 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00004 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 3.32159 3.31713 2.30396 2.56761 1.82549 2.60232 2.65297 1.90440 2.92041 2.92464 2.91702 2.92879 2.90062 2.06204 2.07295 2.90102 2.07235 2.07352 2.89990 2.07013 2.06811 2.90069 2.06810 2.07212 2.07493 2.06818 2.06689 2.06745 2.06467 2.65865 2.65124 2.64297 2.61703 2.03763 2.64569 2.63177 2.04596 1.91758 2.25333 2.02549 2.00361 1.89121 1.92030 1.89174 1.92028 1.99129 1.84833 1.96671 1.90672 1.87650 1.92534 1.90999 1.87579 1.97319 1.86612 1.94938 1.90094 1.93876 1.82746 1.94950 1.90224 1.91249 1.91503 1.92357 1.85868 1.93449 1.91539 1.91522 1.92873 1.90909 1.85944 1.94110 1.90733 1.92692 1.90178 1.92292 1.86187 1.91883 1.94458 1.93217 1.88583 1.89044 1.89047 2.15049 2.12445 2.00673 2.07158 2.15475 2.05685 2.08448 2.08839 2.11031 2.11103 2.06851 2.10364 2.12051 2.06022 2.10245 2.11801 2.10384 2.06133 2.15343 2.06204 2.06772 0.00221 -3.13961 -0.01708 -3.10020 -3.11412 0.08595 -3.04939 0.09578 0.04811 -3.08990 -0.95812 -3.10470 1.14795 -3.05823 1.07838 -0.95216 1.21137 -0.93521 -2.96575 0.97208 -1.11971 -3.10920 3.07220 0.98041 -1.00908 -1.13679 3.05461 1.06511 1.04356 3.13376 -1.04447 -1.03889 1.05131 -3.12692 3.08443 -1.10856 0.99640 0.51792 -2.68118 2.62650 -0.57260 -1.54207 1.54201 0.97081 -1.14807 3.10751 3.10694 0.98806 -1.03954 -1.11597 3.04833 1.02073 -0.98573 -3.12089 1.12467 1.08598 -1.04919 -3.08681 3.08990 0.95473 -1.08289 -0.94628 1.15405 -3.08650 1.16518 -3.01767 -0.97504 -3.07662 -0.97629 1.06634 0.94774 -1.15587 3.09026 3.07511 0.97151 -1.06555 -1.16629 3.01329 0.97624 0.00531 -3.13519 -3.13966 0.00301 3.13802 -0.00854 -0.00002 3.13661 -0.00082 3.13856 3.13969 -0.00412 -0.00194 3.14039 -3.13846 0.00386 -0.00024 3.14158 -3.13969 0.00213 -3.14050 0.00087 0.00037 -3.14143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000525 0.000112 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.966878e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 15 16 16 17 18 18 15 17 13 19 36 13 14 33 7 8 12 13 9 20 21 10 22 23 11 24 25 11 26 27 28 29 30 31 32 15 16 17 18 34 19 19 35 1.7577 1.7554 1.2192 1.3587 0.966 1.3771 1.4039 1.0078 1.5454 1.5476 1.5436 1.5498 1.5349 1.0912 1.097 1.5352 1.0966 1.0973 1.5346 1.0955 1.0944 1.535 1.0944 1.0965 1.098 1.0944 1.0937 1.094 1.0926 1.4069 1.403 1.3986 1.3849 1.0783 1.4 1.3927 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 19 13 13 14 7 7 7 8 8 12 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 11 11 26 9 9 9 10 10 28 6 6 6 30 30 31 3 3 5 5 5 15 1 1 14 14 14 18 2 2 15 16 16 19 4 4 17 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 36 14 33 33 8 12 13 12 13 13 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 30 31 32 31 32 32 5 6 6 15 16 16 14 17 17 18 34 34 15 19 19 19 35 35 17 18 18 109.8691 129.1054 116.0527 114.798 108.3587 110.0249 108.3882 110.0235 114.0938 105.9008 112.684 109.2466 107.5157 110.3146 109.4342 107.4748 113.0562 106.9208 111.6909 108.9151 111.0834 104.7052 111.6975 108.9905 109.5778 109.7238 110.2123 106.4945 110.8377 109.7438 109.7344 110.5079 109.3828 106.5378 111.2173 109.2811 110.4044 108.9638 110.1757 106.6773 109.9411 111.4166 110.7058 108.0498 108.3137 108.3154 123.2139 121.721 114.9777 118.6927 123.4581 117.849 119.4313 119.657 120.9117 120.953 118.5169 120.5295 121.4971 118.041 120.4618 121.3528 120.5416 118.1056 123.3824 118.1461 118.4714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 36 36 14 14 33 33 13 13 33 33 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 8 8 12 12 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 5 5 16 16 5 5 15 15 1 1 14 14 14 14 34 34 2 2 15 15 16 16 35 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 19 19 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 17 18 3 6 3 6 15 16 15 16 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 30 31 32 30 31 32 30 31 32 3 5 3 5 3 5 11 24 25 11 24 25 11 24 25 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 1 17 1 17 18 34 18 34 2 19 2 19 19 35 19 35 4 18 4 18 4 17 4 0.1235 -179.8894 -0.9824 -177.6317 -178.4243 4.9263 -174.7164 5.489 2.752 -177.0425 -54.8958 -177.886 65.7726 -175.2226 61.7872 -54.5542 69.4082 -53.582 -169.9234 55.6949 -64.1555 -178.1445 176.0225 56.1721 -57.8169 -65.1352 175.0144 61.0255 59.7927 179.552 -59.8426 -59.523 60.2362 -179.1584 176.7249 -63.5158 57.0896 29.683 -153.6125 150.4966 -32.7989 -88.3454 88.359 55.6239 -65.7796 178.0474 178.0155 56.6121 -59.561 -63.9393 174.6572 58.4842 -56.4765 -178.8122 64.4408 62.2236 -60.1121 -176.859 177.0392 54.7035 -62.0434 -54.219 66.1207 -176.8455 66.7589 -172.9013 -55.8675 -176.2785 -55.9388 61.095 54.301 -66.2259 177.0593 176.1906 55.6636 -61.0512 -66.824 172.649 55.9342 0.3041 -179.6341 -179.8898 0.172 179.7955 -0.4883 -0.0006 179.7156 -0.0474 179.8262 179.8906 -0.2358 -0.1108 179.931 -179.8213 0.2205 -0.013 179.9999 -179.8909 0.122 -179.9382 0.0496 0.021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0425597496 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.0612999999998 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0.000000 C14H17Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.0612999999998 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0.6290948 0.1637269 0.1464034 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= 549 549 549 549 549 MxSgAt= 36 MxSgA2= 36. 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= 536 RedAO= T EigKep= 1.49D-06 NBF= 536 NBsUse= 534 1.00D-06 EigRej= 7.08D-07 NBFU= 534 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= 549 549 549 549 549 MxSgAt= 36 MxSgA2= 36. 1 -2.50263465e-01 -9.13342907e-01 -1.11576822e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005229425 -0.014569094 0.000916518 0.012858945 -0.007610357 -0.001252536 -0.001272891 0.014576575 0.000866231 0.011817994 0.008179081 -0.001576429 0.000817168 -0.004320776 -0.000870947 -0.001052297 -0.001416018 0.001565658 -0.004297112 0.002210409 0.003165080 0.001056464 -0.005557302 0.000085536 -0.001982990 0.004182469 -0.001166218 0.001993427 -0.002373181 -0.003775969 -0.002503946 0.000126256 -0.003820929 0.000401836 -0.001577323 0.004687735 -0.003167732 -0.005738797 0.000055398 0.000905748 0.002396631 -0.000167107 0.001198206 0.003551486 -0.000219550 -0.002900646 0.004949588 0.000109553 -0.002803332 0.002267315 0.000205108 0.000760668 0.004926985 -0.000185399 -0.008716241 -0.000787662 0.001030035 0.001576180 0.000861222 0.000447410 -0.000724126 -0.001016540 0.000065626 -0.001154846 -0.000436092 0.000338648 0.001322144 0.000316292 0.000530443 0.002097909 0.000568827 0.000384145 -0.001495510 0.000930115 -0.000107097 0.000068596 -0.001312575 -0.001057125 0.001146325 0.001152482 0.000319414 -0.001324210 -0.001218929 0.000611335 -0.000237436 0.000553876 -0.001618658 -0.001658393 -0.001023322 0.000231233 0.001617947 -0.000745031 -0.000404441 0.000183470 0.001792961 0.000704742 -0.000117930 -0.001852869 -0.000137777 -0.002105349 -0.000751838 0.000282812 0.001354967 0.000709558 -0.000193026 0.001566418 -0.001944423 -0.000049453 0.014576575 0.003524462 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1669.65378593310 -1669.65378788226 -0.000001949163 -1669.65378789092 -0.000000008655 -1669.65378789668 -0.000000005763 -1669.65378789759 -0.000000000907 -1669.65378789782 -0.000000000231 -1669.65378789788 -0.000000000055 -1669.65378789777 0.000000000106 -1669.65378789794 -0.000000000166 -1669.65378790 9 1.664248264108e+03 -7.396799247714e+03 2.330218427117e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323994138 LenY= 11323685558 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) PT38684.500S 2022-11-25T12:11:50.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.418138 0.382111 -0.293402 -0.217612 0.293859 0.617998 -0.493431 -0.486358 -0.253052 -0.234705 -0.439416 -0.385159 -0.343982 -0.835490 0.351253 0.340940 0.001001 -0.198762 -0.899459 0.173832 0.137888 0.152917 0.138734 0.161566 0.142569 0.146115 0.144707 0.140552 0.148684 0.155622 0.149830 0.163952 0.158959 0.176998 0.137969 0.244633 -0.00000 -101.58300 -101.58148 -19.17343 -19.10403 -14.36663 -10.28754 -10.26488 -10.26283 -10.26132 -10.24824 -10.20172 -10.19290 -10.19206 -10.18352 -10.17388 -10.17294 -10.16861 -10.16717 -10.16428 -9.49740 -9.49605 -7.26201 -7.26065 -7.25214 -7.25199 -7.25073 -7.25063 -1.08869 -1.05918 -0.96844 -0.92243 -0.87758 -0.85871 -0.84868 -0.78541 -0.76199 -0.75228 -0.74978 -0.68979 -0.67519 -0.63870 -0.62409 -0.61509 -0.59785 -0.58108 -0.56188 -0.54558 -0.51450 -0.49807 -0.47645 -0.46955 -0.46400 -0.45758 -0.45388 -0.45096 -0.44310 -0.43514 -0.42885 -0.42541 -0.41941 -0.40538 -0.38931 -0.38860 -0.38114 -0.37927 -0.37584 -0.36481 -0.36367 -0.35788 -0.35155 -0.34786 -0.33678 -0.32943 -0.31276 -0.30879 -0.30809 -0.26781 -0.26623 -0.22911 -0.04067 -0.03334 -0.03218 -0.00640 0.00049 0.00908 0.01051 0.01837 0.01940 0.02650 0.03133 0.03703 0.03876 0.03915 0.04634 0.04990 0.05810 0.05949 0.06126 0.07002 0.07261 0.07594 0.07830 0.08650 0.08876 0.08899 0.09084 0.09418 0.09619 0.10538 0.10898 0.11412 0.11548 0.11802 0.12178 0.12494 0.12915 0.13156 0.13682 0.13920 0.14497 0.14781 0.15416 0.15605 0.15942 0.16225 0.16809 0.16861 0.17096 0.17318 0.17539 0.18046 0.18351 0.18606 0.18787 0.19243 0.19446 0.19948 0.20107 0.20165 0.20379 0.20834 0.21228 0.21502 0.21668 0.22230 0.22673 0.22782 0.23036 0.23405 0.23757 0.24212 0.24362 0.24752 0.25358 0.25547 0.25796 0.26130 0.26591 0.27112 0.27344 0.27612 0.27694 0.28101 0.28184 0.28537 0.28823 0.29378 0.29820 0.30249 0.30560 0.30905 0.31700 0.31839 0.32513 0.32950 0.33221 0.33636 0.33941 0.34807 0.35038 0.35949 0.36425 0.37202 0.37914 0.38243 0.39495 0.39823 0.41274 0.41730 0.42553 0.43358 0.43574 0.44265 0.45438 0.46361 0.46548 0.47129 0.47851 0.48526 0.49621 0.49974 0.50327 0.51963 0.52027 0.53234 0.53357 0.54093 0.54509 0.55801 0.56771 0.57297 0.57675 0.59011 0.59388 0.59801 0.60156 0.60241 0.61329 0.61559 0.62119 0.63033 0.63436 0.63549 0.63751 0.64743 0.64925 0.65486 0.66991 0.67353 0.67475 0.68220 0.69262 0.69285 0.70113 0.70603 0.71431 0.71868 0.72250 0.72511 0.73144 0.73977 0.74552 0.75051 0.75981 0.76857 0.77656 0.79233 0.79517 0.80649 0.80735 0.81139 0.81956 0.83780 0.83903 0.84737 0.85407 0.86234 0.86811 0.87503 0.88529 0.88938 0.89826 0.90817 0.91537 0.91953 0.92740 0.93613 0.94277 0.95026 0.95952 0.96441 0.98318 0.98390 0.99296 1.00974 1.02254 1.03332 1.03500 1.03860 1.04715 1.06673 1.08826 1.09127 1.09652 1.11958 1.13885 1.14546 1.15260 1.17035 1.18613 1.19735 1.20656 1.21037 1.21646 1.23659 1.24415 1.24816 1.25991 1.26722 1.27735 1.28557 1.29628 1.31333 1.32266 1.33821 1.35683 1.36665 1.39042 1.39852 1.40832 1.41579 1.42544 1.47070 1.48658 1.50337 1.52016 1.52474 1.53156 1.53651 1.55003 1.55829 1.56281 1.56893 1.57834 1.58629 1.58938 1.59375 1.59598 1.60461 1.61532 1.62247 1.63287 1.63504 1.64406 1.65116 1.66380 1.67352 1.67637 1.69171 1.69765 1.70081 1.72013 1.72213 1.73318 1.74319 1.75519 1.76809 1.78529 1.79052 1.79186 1.80096 1.80490 1.81482 1.82218 1.82884 1.83679 1.84631 1.85163 1.86080 1.86713 1.86896 1.89030 1.89736 1.92120 1.94208 1.95004 1.95881 1.98955 2.00224 2.00923 2.01754 2.03376 2.06441 2.07254 2.09291 2.09531 2.10692 2.11322 2.12398 2.14094 2.15244 2.18734 2.19585 2.22538 2.22769 2.23539 2.24209 2.25302 2.26500 2.27564 2.28943 2.30819 2.32850 2.33667 2.34249 2.35000 2.36684 2.37522 2.40429 2.42344 2.42493 2.43140 2.43970 2.44487 2.45863 2.47335 2.49385 2.50789 2.52817 2.53165 2.54050 2.55179 2.56080 2.57658 2.57892 2.58548 2.60676 2.61749 2.62480 2.63256 2.65904 2.67344 2.69114 2.69724 2.70885 2.73612 2.74404 2.74971 2.75096 2.75998 2.76743 2.77883 2.79428 2.79931 2.80687 2.82227 2.83093 2.84014 2.86675 2.86846 2.88320 2.90229 2.90644 2.91677 2.94071 2.95912 2.97828 2.98471 3.00404 3.02873 3.04439 3.05435 3.06022 3.06898 3.07846 3.10933 3.14386 3.15066 3.16014 3.17106 3.17849 3.19806 3.23879 3.27666 3.28370 3.34578 3.34743 3.35952 3.40447 3.42392 3.43227 3.49474 3.51575 3.58448 3.62662 3.68450 3.72542 3.77425 3.78497 3.80140 3.81901 3.83086 3.84672 3.86287 3.88022 3.92721 3.95051 3.98803 4.03330 4.08748 4.11058 4.13970 4.15112 4.21184 4.23036 4.28874 4.35745 4.36365 4.82422 4.86013 4.99215 5.08614 5.12928 5.33427 5.42326 5.74104 5.82115 9.75845 9.80902 23.45551 23.78222 23.86228 23.87151 23.88063 23.90625 23.94516 23.94857 23.95719 23.96713 23.98377 23.99104 24.00525 24.15752 25.79000 25.89736 26.15250 26.24403 26.56153 26.82066 35.64467 49.92331 50.04714 215.75031 215.80961 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.443133 0.394186 -0.287505 -0.220249 0.240793 0.721095 -0.536655 -0.449729 -0.217598 -0.258497 -0.471932 -0.382362 -0.438983 -0.873078 0.342602 0.395464 0.022513 -0.207911 -0.924967 0.179349 0.137490 0.156468 0.138339 0.155726 0.145117 0.148970 0.149994 0.143289 0.151189 0.155228 0.149898 0.167932 0.163583 0.182975 0.141039 0.243094 -0.00000 -3.25373735e-01 -8.86045491e-01 1.63259617e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8270 -2.2521 0.4150 2.4348 -120.5550 -133.4026 -129.1371 3.7559 -1.8066 -0.2941 7.1432 -5.7044 -1.4388 3.7559 -1.8066 -0.2941 43.6372 -14.7391 0.2648 10.1787 -28.5069 -0.4441 0.7487 -2.9994 0.5333 2.9166 -7088.6740 -1557.6569 -805.1952 -128.5258 -53.6756 -2.0620 -13.4388 -5.4707 -0.6898 -1592.9669 -1395.1022 -408.3397 6.4911 -0.4791 -18.1247 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1669.6537879 3.197E-9 2.26E-6 5.0521726,-3.5395732,-1.5125993,3.2933489,-0.6579439,-1.3666884 C01 [X(C14H17Cl2N1O2)] -0.3043086 -0.8993794 -0.1269303 0.000003610 -0.000000984 -0.000001992 -0.000005277 0.000002417 0.000001066 0.000000166 0.000005639 0.000001501 -0.000005577 -0.000001418 0.000003697 0.000006016 0.000002485 -0.000004244 -0.000002541 -0.000002332 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;5;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2459,-2.0614,-.5303;4.2281,-1.0126,-.9233;-1.8784,1.8881,.8432;4.5337,1.9138,-.3294;-.6777,.0053,.3582;-3.093,-.2095,.8283;-4.3423,.637,.495;-3.1007,-1.4664,-.0747;-4.4396,.9869,-.9964;-3.1749,-1.1312,-1.571;-4.4077,-.2694,-1.8771;-3.1179,-.6262,2.3144;-1.8378,.6837,.6587;.6226,.5066,.1881;1.637,-.3744,-.2292;.9711,1.8463,.4166;2.95,.0738,-.4059;2.2724,2.2844,.2364;3.2795,1.4147,-.1744;-4.3316,1.5467,1.0976;-5.2238,.0556,.7918;-3.9848,-2.053,.2024;-2.2504,-2.1255,.1404;-3.6066,1.6465,-1.2629;-5.3568,1.5547,-1.1807;-3.1985,-2.0557,-2.1562;-2.2696,-.5924,-1.8751;-5.3128,-.8635,-1.6941;-4.4219,.0066,-2.936;-4.0157,-1.2155,2.5215;-2.2461,-1.2342,2.5734;-3.1277,.2536,2.9621;-.7722,-.986,.2029;.2011,2.5319,.7323;2.5338,3.32,.4136;5.1328,1.2128,-.617; Gaussian 16 GINC-VELLON APULGAR Optimization fenhexamid CONF1 gas EM64L-G16RevC.01 102 C1[X(C14H17Cl2NO2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.0612999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;5;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2459,-2.0614,-.5303;4.2281,-1.0126,-.9233;-1.8784,1.8881,.8432;4.5337,1.9138,-.3294;-.6777,.0053,.3582;-3.093,-.2095,.8283;-4.3423,.637,.495;-3.1007,-1.4664,-.0747;-4.4396,.9869,-.9964;-3.1749,-1.1312,-1.571;-4.4077,-.2694,-1.8771;-3.1179,-.6262,2.3144;-1.8378,.6837,.6587;.6226,.5066,.1881;1.637,-.3744,-.2292;.9711,1.8463,.4166;2.95,.0738,-.4059;2.2724,2.2844,.2364;3.2795,1.4147,-.1744;-4.3316,1.5467,1.0976;-5.2238,.0556,.7918;-3.9848,-2.053,.2024;-2.2504,-2.1255,.1404;-3.6066,1.6465,-1.2629;-5.3568,1.5547,-1.1807;-3.1985,-2.0557,-2.1562;-2.2696,-.5924,-1.8751;-5.3128,-.8635,-1.6941;-4.4219,.0066,-2.936;-4.0157,-1.2155,2.5215;-2.2461,-1.2342,2.5734;-3.1277,.2536,2.9621;-.7722,-.986,.2029;.2011,2.5319,.7323;2.5338,3.32,.4136;5.1328,1.2128,-.617; Optimization fenhexamid CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G2-G4/fenhexamid/gaussian/gas/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 15 16 16 17 18 18 15 17 13 19 36 13 14 33 7 8 12 13 9 20 21 10 22 23 11 24 25 11 26 27 28 29 30 31 32 15 16 17 18 34 19 19 35 1.7577 1.7554 1.2192 1.3587 0.966 1.3771 1.4039 1.0078 1.5454 1.5476 1.5436 1.5498 1.5349 1.0912 1.097 1.5352 1.0966 1.0973 1.5346 1.0955 1.0944 1.535 1.0944 1.0965 1.098 1.0944 1.0937 1.094 1.0926 1.4069 1.403 1.3986 1.3849 1.0783 1.4 1.3927 1.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 19 13 13 14 7 7 7 8 8 12 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 11 11 26 9 9 9 10 10 28 6 6 6 30 30 31 3 3 5 5 5 15 1 1 14 14 14 18 2 2 15 16 16 19 4 4 17 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 36 14 33 33 8 12 13 12 13 13 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 30 31 32 31 32 32 5 6 6 15 16 16 14 17 17 18 34 34 15 19 19 19 35 35 17 18 18 109.8691 129.1054 116.0527 114.798 108.3587 110.0249 108.3882 110.0235 114.0938 105.9008 112.684 109.2466 107.5157 110.3146 109.4342 107.4748 113.0562 106.9208 111.6909 108.9151 111.0834 104.7052 111.6975 108.9905 109.5778 109.7238 110.2123 106.4945 110.8377 109.7438 109.7344 110.5079 109.3828 106.5378 111.2173 109.2811 110.4044 108.9638 110.1757 106.6773 109.9411 111.4166 110.7058 108.0498 108.3137 108.3154 123.2139 121.721 114.9777 118.6927 123.4581 117.849 119.4313 119.657 120.9117 120.953 118.5169 120.5295 121.4971 118.041 120.4618 121.3528 120.5416 118.1056 123.3824 118.1461 118.4714 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 36 36 14 14 33 33 13 13 33 33 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 8 8 12 12 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 5 5 16 16 5 5 15 15 1 1 14 14 14 14 34 34 2 2 15 15 16 16 35 35 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 17 18 3 6 3 6 15 16 15 16 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 30 31 32 30 31 32 30 31 32 3 5 3 5 3 5 11 24 25 11 24 25 11 24 25 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 1 17 1 17 18 34 18 34 2 19 2 19 19 35 19 35 4 18 4 18 4 17 4 17 0.1235 -179.8894 -0.9824 -177.6317 -178.4243 4.9263 -174.7164 5.489 2.752 -177.0425 -54.8958 -177.886 65.7726 -175.2226 61.7872 -54.5542 69.4082 -53.582 -169.9234 55.6949 -64.1555 -178.1445 176.0225 56.1721 -57.8169 -65.1352 175.0144 61.0255 59.7927 179.552 -59.8426 -59.523 60.2362 -179.1584 176.7249 -63.5158 57.0896 29.683 -153.6125 150.4966 -32.7989 -88.3454 88.359 55.6239 -65.7796 178.0474 178.0155 56.6121 -59.561 -63.9393 174.6572 58.4842 -56.4765 -178.8122 64.4408 62.2236 -60.1121 -176.859 177.0392 54.7035 -62.0434 -54.219 66.1207 -176.8455 66.7589 -172.9013 -55.8675 -176.2785 -55.9388 61.095 54.301 -66.2259 177.0593 176.1906 55.6636 -61.0512 -66.824 172.649 55.9342 0.3041 -179.6341 -179.8898 0.172 179.7955 -0.4883 -0.0006 179.7156 -0.0474 179.8262 179.8906 -0.2358 -0.1108 179.931 -179.8213 0.2205 -0.013 179.9999 -179.8909 0.122 -179.9382 0.0496 0.021 -179.9913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00135 0.00157 0.00302 0.00482 0.00559 0.00619 0.00698 0.00845 0.01213 0.01580 0.01640 0.01733 0.01873 0.01881 0.02024 0.02246 0.02347 0.02631 0.02728 0.02938 0.03669 0.03807 0.03886 0.03923 0.03948 0.03995 0.04357 0.04579 0.04601 0.04651 0.04872 0.05265 0.05358 0.06028 0.06291 0.06739 0.06919 0.07101 0.07334 0.07754 0.07887 0.08277 0.10253 0.11053 0.11213 0.11967 0.12058 0.12479 0.13156 0.14485 0.14923 0.15260 0.17039 0.17593 0.17912 0.18465 0.18935 0.19395 0.19743 0.20465 0.22046 0.22855 0.23538 0.23701 0.24352 0.24773 0.25971 0.26794 0.26882 0.27038 0.27383 0.28212 0.29229 0.31061 0.31914 0.32052 0.32348 0.32389 0.32637 0.32846 0.33045 0.33082 0.33311 0.33334 0.33612 0.34024 0.34127 0.36019 0.36154 0.37034 0.38380 0.40071 0.41059 0.43129 0.46011 0.47014 0.48205 0.50219 0.51467 0.51846 0.60739 0.80136 Angle between quadratic step and forces= 76.27 degrees. 1 2 0.00007755 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.32159 3.31716 2.30395 2.56762 1.82549 2.60231 2.65298 1.90440 2.92041 2.92463 2.91702 2.92879 2.90062 2.06204 2.07294 2.90102 2.07235 2.07351 2.89990 2.07013 2.06810 2.90068 2.06810 2.07212 2.07493 2.06818 2.06689 2.06745 2.06467 2.65865 2.65124 2.64296 2.61703 2.03763 2.64569 2.63176 2.04596 1.91758 2.25331 2.02550 2.00360 1.89122 1.92030 1.89173 1.92027 1.99131 1.84832 1.96671 1.90671 1.87650 1.92535 1.90999 1.87579 1.97320 1.86612 1.94937 1.90093 1.93877 1.82745 1.94949 1.90224 1.91249 1.91504 1.92357 1.85868 1.93448 1.91539 1.91523 1.92873 1.90909 1.85944 1.94111 1.90731 1.92692 1.90178 1.92293 1.86187 1.91883 1.94459 1.93218 1.88582 1.89043 1.89046 2.15049 2.12443 2.00674 2.07158 2.15475 2.05685 2.08447 2.08841 2.11031 2.11103 2.06851 2.10364 2.12052 2.06020 2.10246 2.11801 2.10385 2.06133 2.15343 2.06204 2.06772 0.00216 -3.13966 -0.01715 -3.10026 -3.11409 0.08598 -3.04938 0.09580 0.04803 -3.08997 -0.95811 -3.10470 1.14795 -3.05821 1.07839 -0.95215 1.21140 -0.93518 -2.96572 0.97206 -1.11973 -3.10921 3.07217 0.98039 -1.00909 -1.13682 3.05458 1.06510 1.04358 3.13377 -1.04445 -1.03887 1.05132 -3.12690 3.08443 -1.10856 0.99640 0.51807 -2.68104 2.62666 -0.57245 -1.54192 1.54216 0.97082 -1.14807 3.10751 3.10696 0.98807 -1.03953 -1.11595 3.04834 1.02074 -0.98570 -3.12086 1.12470 1.08601 -1.04915 -3.08677 3.08992 0.95476 -1.08286 -0.94630 1.15402 -3.08654 1.16516 -3.01770 -0.97507 -3.07664 -0.97632 1.06631 0.94773 -1.15586 3.09027 3.07511 0.97151 -1.06554 -1.16630 3.01329 0.97624 0.00531 -3.13521 -3.13967 0.00300 3.13802 -0.00852 -0.00001 3.13663 -0.00083 3.13856 3.13968 -0.00412 -0.00193 3.14039 -3.13847 0.00385 -0.00023 3.14159 -3.13969 0.00213 -3.14051 0.00087 0.00037 -3.14144 0.00000 -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 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0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00017 0.00015 0.00007 0.00006 -0.00006 -0.00007 0.00008 0.00008 0.00021 0.00021 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 -0.00003 -0.00003 0.00003 0.00002 0.00001 0.00004 0.00003 0.00002 0.00004 0.00004 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00013 -0.00013 -0.00015 -0.00014 -0.00014 -0.00014 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 0.00002 0.00003 0.00004 0.00002 0.00003 0.00004 0.00002 0.00003 0.00004 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00000 -0.00002 -0.00000 -0.00003 0.00002 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00001 3.32159 3.31713 2.30396 2.56761 1.82549 2.60231 2.65297 1.90440 2.92041 2.92464 2.91702 2.92880 2.90062 2.06204 2.07295 2.90102 2.07235 2.07351 2.89991 2.07013 2.06811 2.90069 2.06810 2.07212 2.07493 2.06818 2.06689 2.06745 2.06467 2.65865 2.65124 2.64297 2.61702 2.03763 2.64570 2.63177 2.04596 1.91758 2.25333 2.02549 2.00361 1.89121 1.92030 1.89173 1.92029 1.99129 1.84833 1.96671 1.90671 1.87650 1.92534 1.91000 1.87579 1.97319 1.86612 1.94939 1.90094 1.93876 1.82746 1.94950 1.90224 1.91249 1.91503 1.92357 1.85868 1.93449 1.91539 1.91521 1.92873 1.90909 1.85944 1.94110 1.90733 1.92692 1.90178 1.92292 1.86187 1.91883 1.94458 1.93217 1.88583 1.89044 1.89047 2.15049 2.12445 2.00673 2.07158 2.15475 2.05685 2.08448 2.08839 2.11031 2.11102 2.06850 2.10365 2.12051 2.06022 2.10245 2.11801 2.10385 2.06133 2.15343 2.06204 2.06772 0.00232 -3.13951 -0.01708 -3.10020 -3.11415 0.08591 -3.04930 0.09588 0.04824 -3.08977 -0.95812 -3.10470 1.14795 -3.05823 1.07838 -0.95216 1.21137 -0.93521 -2.96575 0.97209 -1.11970 -3.10920 3.07221 0.98042 -1.00908 -1.13678 3.05462 1.06512 1.04357 3.13376 -1.04446 -1.03889 1.05131 -3.12692 3.08443 -1.10856 0.99640 0.51793 -2.68117 2.62651 -0.57259 -1.54206 1.54202 0.97080 -1.14808 3.10751 3.10694 0.98806 -1.03954 -1.11597 3.04833 1.02073 -0.98574 -3.12090 1.12466 1.08597 -1.04920 -3.08682 3.08989 0.95473 -1.08290 -0.94628 1.15406 -3.08649 1.16518 -3.01767 -0.97503 -3.07662 -0.97629 1.06635 0.94774 -1.15587 3.09026 3.07511 0.97151 -1.06555 -1.16628 3.01330 0.97624 0.00531 -3.13519 -3.13967 0.00302 3.13802 -0.00855 -0.00001 3.13660 -0.00081 3.13856 3.13969 -0.00413 -0.00195 3.14038 -3.13846 0.00386 -0.00026 3.14157 -3.13970 0.00213 -3.14049 0.00088 0.00039 -3.14143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000535 0.000078 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.262900e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 15 16 16 17 18 18 15 17 13 19 36 13 14 33 7 8 12 13 9 20 21 10 22 23 11 24 25 11 26 27 28 29 30 31 32 15 16 17 18 34 19 19 35 1.7577 1.7554 1.2192 1.3587 0.966 1.3771 1.4039 1.0078 1.5454 1.5476 1.5436 1.5498 1.5349 1.0912 1.097 1.5352 1.0966 1.0973 1.5346 1.0955 1.0944 1.535 1.0944 1.0965 1.098 1.0944 1.0937 1.094 1.0926 1.4069 1.403 1.3986 1.3849 1.0783 1.4 1.3927 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 19 13 13 14 7 7 7 8 8 12 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 11 11 26 9 9 9 10 10 28 6 6 6 30 30 31 3 3 5 5 5 15 1 1 14 14 14 18 2 2 15 16 16 19 4 4 17 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 36 14 33 33 8 12 13 12 13 13 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 30 31 32 31 32 32 5 6 6 15 16 16 14 17 17 18 34 34 15 19 19 19 35 35 17 18 18 109.8691 129.1054 116.0527 114.798 108.3587 110.0249 108.3882 110.0235 114.0938 105.9008 112.684 109.2466 107.5157 110.3146 109.4342 107.4748 113.0562 106.9208 111.6909 108.9151 111.0834 104.7052 111.6975 108.9905 109.5778 109.7238 110.2123 106.4945 110.8377 109.7438 109.7344 110.5079 109.3828 106.5378 111.2173 109.2811 110.4044 108.9638 110.1757 106.6773 109.9411 111.4166 110.7058 108.0498 108.3137 108.3154 123.2139 121.721 114.9777 118.6927 123.4581 117.849 119.4313 119.657 120.9117 120.953 118.5169 120.5295 121.4971 118.041 120.4618 121.3528 120.5416 118.1056 123.3824 118.1461 118.4714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 36 36 14 14 33 33 13 13 33 33 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 8 8 12 12 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 5 5 16 16 5 5 15 15 1 1 14 14 14 14 34 34 2 2 15 15 16 16 35 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 19 19 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 17 18 3 6 3 6 15 16 15 16 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 30 31 32 30 31 32 30 31 32 3 5 3 5 3 5 11 24 25 11 24 25 11 24 25 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 1 17 1 17 18 34 18 34 2 19 2 19 19 35 19 35 4 18 4 18 4 17 4 0.1235 -179.8894 -0.9824 -177.6317 -178.4243 4.9263 -174.7164 5.489 2.752 -177.0425 -54.8958 -177.886 65.7726 -175.2226 61.7872 -54.5542 69.4082 -53.582 -169.9234 55.6949 -64.1555 -178.1445 176.0225 56.1721 -57.8169 -65.1352 175.0144 61.0255 59.7927 179.552 -59.8426 -59.523 60.2362 -179.1584 176.7249 -63.5158 57.0896 29.683 -153.6125 150.4966 -32.7989 -88.3454 88.359 55.6239 -65.7796 178.0474 178.0155 56.6121 -59.561 -63.9393 174.6572 58.4842 -56.4765 -178.8122 64.4408 62.2236 -60.1121 -176.859 177.0392 54.7035 -62.0434 -54.219 66.1207 -176.8455 66.7589 -172.9013 -55.8675 -176.2785 -55.9388 61.095 54.301 -66.2259 177.0593 176.1906 55.6636 -61.0512 -66.824 172.649 55.9342 0.3041 -179.6341 -179.8898 0.172 179.7955 -0.4883 -0.0006 179.7156 -0.0474 179.8262 179.8906 -0.2358 -0.1108 179.931 -179.8213 0.2205 -0.013 179.9999 -179.8909 0.122 -179.9382 0.0496 0.021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 555 A 536 A 536 854 555 79 79 1732.7216764845 36 36 36 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 -0.0429078928 0.000000 3.185567 0.000000 5.219789 6.987363 0.000000 5.162569 3.001640 6.518443 0.000000 2.959815 5.171505 2.285197 5.592277 0.000000 4.909285 7.570386 2.423940 8.000914 2.469986 0.000000 6.289671 8.842127 2.785197 9.005118 3.721155 1.545415 0.000000 4.410755 7.391714 3.686393 8.353134 2.867809 1.547650 2.508021 0.000000 6.467919 8.895614 3.279704 9.045669 4.117101 2.563975 1.534944 2.942852 0.000000 4.635928 7.432227 4.077521 8.380718 3.354042 2.571552 2.959348 1.535155 2.532977 0.000000 6.081779 8.720016 4.295650 9.333278 4.357161 3.008476 2.540194 2.527710 1.534560 1.534975 0.000000 5.403214 8.037107 3.165822 8.484572 3.190640 1.543620 2.530774 2.532585 3.912780 3.918486 4.399890 0.000000 4.296267 6.494171 1.219199 6.563915 1.377081 1.549847 2.510270 2.599159 3.098521 3.170715 3.734042 2.468943 0.000000 2.738465 4.067268 2.931301 4.188648 1.403898 3.837709 4.976025 4.221945 5.221067 4.494229 5.492814 4.449203 2.511197 0.000000 1.757709 2.757293 4.315894 3.692793 2.418030 4.849557 6.107286 4.864404 6.274301 5.052510 6.266174 5.398362 3.739232 1.406899 0.000000 4.030112 4.536099 2.881517 3.640494 2.472061 4.572984 5.449777 5.272065 5.657818 5.477734 6.218406 5.141421 3.049572 1.402973 2.406622 0.000000 2.734666 1.755363 5.307107 2.428911 3.707906 6.174232 7.369259 6.252460 7.469201 6.350145 7.511198 6.686505 4.942478 2.440716 1.398595 2.781067 0.000000 4.530733 4.004960 4.213564 2.360276 3.729919 5.946188 6.821621 6.560169 6.946557 6.678835 7.457397 6.468755 4.431050 2.425870 2.773054 1.384872 2.399717 0.000000 4.042907 2.711465 5.278581 1.358728 4.234300 6.652203 7.690525 7.001272 7.774557 7.077565 8.051625 7.161406 5.235924 2.831117 2.429309 2.421649 1.400040 1.392667 0.000000 6.839329 9.159785 2.489916 8.986902 4.034085 2.165811 1.091185 3.459433 2.170186 3.953532 3.486043 2.770351 2.675187 5.143231 6.408984 5.354627 7.579691 6.700655 7.717800 0.000000 6.934452 9.665440 3.814832 9.995948 4.567056 2.147568 1.096955 2.752211 2.163290 3.345052 2.809720 2.686613 3.446384 5.894767 6.949689 6.459425 8.261130 7.840247 8.665289 1.764333 0.000000 5.281796 8.354731 4.514496 9.411899 3.898481 2.141446 2.729429 1.096641 3.299246 2.156572 2.772095 2.692172 3.508222 5.270697 5.882952 6.309639 7.279106 7.613649 8.058384 3.725512 2.515704 0.000000 3.560580 6.658846 4.091692 7.909513 2.657275 2.203288 3.483325 1.097256 3.971441 2.184620 3.488516 2.779707 2.886262 3.896704 4.279569 5.121449 5.672680 6.317623 6.573551 4.328151 3.744745 1.737095 0.000000 6.150740 8.280585 2.735156 8.197995 3.728284 2.842782 2.156487 3.370088 1.095464 2.827882 2.165543 4.266232 2.783596 4.614199 5.713832 4.880173 6.796841 6.100634 6.975484 2.471345 3.060747 3.997094 4.247000 0.000000 7.556119 9.926109 4.038246 9.933586 5.163668 3.503334 2.163222 3.929369 1.094393 3.482407 2.170954 4.688780 4.065226 6.222998 7.317140 6.532941 8.473322 7.793988 8.695923 2.498379 2.481097 4.100147 4.993977 1.754568 0.000000 4.732498 7.600187 5.127713 8.881530 4.113938 3.510960 3.948136 2.165523 3.484647 1.094389 2.175056 4.694272 4.156875 5.163559 5.470158 6.263441 6.738175 7.381915 7.611594 4.984790 4.153323 2.486255 2.485664 3.830235 4.317954 0.000000 4.040444 6.580472 3.700718 7.413177 2.806936 2.851772 3.380011 2.166988 2.824008 1.096518 2.162334 4.274598 2.869643 3.718800 4.244782 4.658457 5.463234 5.776207 6.141148 4.202859 4.032287 3.064547 2.532436 2.678580 3.823990 1.755906 0.000000 6.767954 9.573089 5.079857 10.321273 5.143027 3.423096 2.825903 2.806929 2.161769 2.158051 1.098006 4.576200 4.472715 6.375615 7.119303 7.161363 8.414960 8.436318 9.018158 3.816453 2.651869 2.602916 3.786365 3.065476 2.472508 2.470782 3.060551 0.000000 6.495196 8.939337 4.928793 9.520221 4.987087 3.997843 3.489404 3.478801 2.173415 2.170885 1.094433 5.446799 4.478669 5.954600 6.646978 6.611308 7.794305 7.750294 8.301898 4.318612 3.813445 3.779277 4.327366 2.480632 2.520328 2.521420 2.473178 1.758728 0.000000 6.141156 8.936893 4.125226 9.540063 4.160887 2.175013 2.765015 2.764180 4.172023 4.178875 4.516245 1.093750 3.438089 5.470315 6.342498 6.218780 7.665080 7.550602 8.210114 3.123610 2.463157 2.465903 3.100702 4.762388 4.814482 4.822352 4.771509 4.424680 5.607457 0.000000 4.744602 7.361426 3.588565 8.018822 2.983890 2.193860 3.495069 2.792352 4.742205 4.248530 5.040904 1.094049 2.740653 4.116956 4.865418 4.948849 6.130775 6.185369 6.715564 3.776359 3.702014 3.052143 2.591160 4.986694 5.616824 4.894063 4.494652 5.268219 6.052133 1.770525 0.000000 6.056779 8.414688 2.953348 8.502194 3.583986 2.183824 2.776511 3.490214 4.234229 4.740201 5.032891 1.092574 2.674830 4.671594 5.769002 5.080961 6.950858 6.380808 7.227583 2.568655 3.023801 3.697476 3.793698 4.474436 4.881118 5.615652 4.985047 5.263385 6.043570 1.772285 1.772546 0.000000 2.401373 5.125550 3.145503 6.069930 1.007764 2.525920 3.932557 2.393767 4.333650 2.990162 4.249333 3.176535 2.032474 2.042867 2.522850 3.332581 3.917679 4.468322 4.724547 4.459188 4.609656 3.385245 1.867514 4.136714 5.421121 3.549223 2.591374 4.922464 4.915128 3.993687 2.802430 3.833877 0.000000 4.876847 5.614342 2.179596 4.503434 2.701067 4.286577 4.928320 5.247745 5.187591 5.488225 5.991371 4.846804 2.752813 2.139030 3.381232 1.078266 3.859326 2.144208 3.398110 4.652845 5.963609 6.230858 5.296327 4.388966 5.958584 6.398943 4.760632 6.915083 6.419169 5.918200 4.853996 4.609022 3.688154 0.000000 5.613297 4.840400 4.658501 2.555242 4.615620 6.655031 7.381370 7.409148 7.487298 7.506094 8.143415 7.150278 5.110832 3.408626 3.855663 2.148001 3.373870 1.082677 2.128935 7.123601 8.424931 8.450226 7.253729 6.581456 8.241354 8.268121 6.604370 9.138529 8.401233 8.240737 6.946387 6.924573 5.432773 2.482794 0.000000 5.082910 2.421686 7.193432 0.966010 6.014245 8.472062 9.557487 8.675465 9.582637 8.684666 9.736872 8.947043 7.106108 4.635659 3.858808 4.334732 2.471161 3.171577 1.916120 9.624297 10.515906 9.719513 8.138164 8.774009 10.510383 9.080972 7.722561 10.704299 9.905856 9.972119 8.403265 9.053549 6.354189 5.280457 3.501147 0.000000 C14H17Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.0612999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;5;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.372,-2.1262,.4087;4.4033,-1.3052,-.1248;-1.6959,2.0906,.1781;4.7689,1.6466,-.5291;-.5309,.1408,.4294;-2.9742,.1245,.7913;-4.1754,.8235,.1154;-2.972,-1.3629,.3637;-4.1787,.6517,-1.4099;-2.9524,-1.5505,-1.1598;-4.1381,-.8281,-1.8142;-3.0947,.233,2.3264;-1.6836,.8939,.4113;.7922,.5406,.1832;1.7995,-.441,.1504;1.1701,1.8749,-.0294;3.1339,-.0935,-.0834;2.4927,2.2119,-.2639;3.4927,1.2431,-.2948;-4.1691,1.8828,.3773;-5.0901,.3861,.534;-3.8884,-1.8118,.7654;-2.1563,-1.9208,.8406;-3.3115,1.1735,-1.8292;-5.0657,1.1347,-1.8314;-2.973,-2.6177,-1.4012;-2.0149,-1.1559,-1.5694;-5.0705,-1.3155,-1.4999;-4.0848,-.9248,-2.9031;-4.021,-.2419,2.6623;-2.2584,-.2622,2.8288;-3.1123,1.2796,2.6395;-.6482,-.8437,.6101;.406,2.6355,-.0112;2.7768,3.2436,-.4283;5.3604,.8828,-.5265; 0.6290948 0.1637269 0.1464034 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= 536 RedAO= T EigKep= 1.49D-06 NBF= 536 NBsUse= 534 1.00D-06 EigRej= 7.08D-07 NBFU= 534 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= 549 549 549 549 549 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1669.65378789779 -1669.65378789783 -0.000000000044 -1669.65378790 2 1.664248264402e+03 -7.396799248992e+03 2.330218428100e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323994138 LenY= 11323685558 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11114 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=10441938786. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 143916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.59D-14 1.00D-09 XBig12= 2.60D+02 8.75D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.59D-14 1.00D-09 XBig12= 5.27D+01 1.41D+00. 108 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 4.94D-01 6.85D-02. 108 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 2.89D-03 5.38D-03. 108 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 8.70D-06 3.62D-04. 91 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 2.05D-08 1.56D-05. 36 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 3.36D-11 4.41D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 4.07D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 670 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.436 -3.242 203.964 -9.144 -4.965 146.933 357.625 -10.013 341.374 -19.384 -16.698 215.657 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT22010.500S 2022-11-25T12:57:51.000 -101.58300 -101.58148 -19.17343 -19.10403 -14.36663 -10.28754 -10.26488 -10.26283 -10.26132 -10.24824 -10.20172 -10.19290 -10.19206 -10.18352 -10.17388 -10.17294 -10.16861 -10.16717 -10.16428 -9.49740 -9.49605 -7.26201 -7.26065 -7.25214 -7.25199 -7.25073 -7.25063 -1.08869 -1.05918 -0.96844 -0.92243 -0.87758 -0.85871 -0.84868 -0.78541 -0.76199 -0.75228 -0.74978 -0.68979 -0.67519 -0.63870 -0.62409 -0.61509 -0.59785 -0.58108 -0.56188 -0.54558 -0.51450 -0.49807 -0.47645 -0.46955 -0.46400 -0.45758 -0.45388 -0.45096 -0.44310 -0.43514 -0.42885 -0.42541 -0.41941 -0.40538 -0.38931 -0.38860 -0.38114 -0.37927 -0.37584 -0.36481 -0.36367 -0.35788 -0.35155 -0.34786 -0.33678 -0.32943 -0.31276 -0.30879 -0.30809 -0.26781 -0.26623 -0.22911 -0.04067 -0.03334 -0.03218 -0.00640 0.00049 0.00908 0.01051 0.01837 0.01940 0.02650 0.03133 0.03703 0.03876 0.03915 0.04634 0.04990 0.05810 0.05949 0.06126 0.07002 0.07261 0.07594 0.07830 0.08650 0.08876 0.08899 0.09084 0.09418 0.09619 0.10538 0.10898 0.11412 0.11548 0.11802 0.12178 0.12494 0.12915 0.13156 0.13682 0.13920 0.14497 0.14781 0.15416 0.15605 0.15942 0.16225 0.16809 0.16861 0.17096 0.17318 0.17539 0.18046 0.18351 0.18606 0.18787 0.19243 0.19446 0.19948 0.20107 0.20165 0.20379 0.20834 0.21228 0.21502 0.21668 0.22230 0.22673 0.22782 0.23036 0.23405 0.23757 0.24212 0.24362 0.24752 0.25358 0.25547 0.25796 0.26130 0.26591 0.27112 0.27344 0.27612 0.27694 0.28101 0.28184 0.28537 0.28823 0.29378 0.29820 0.30249 0.30560 0.30905 0.31700 0.31839 0.32513 0.32950 0.33221 0.33636 0.33941 0.34807 0.35038 0.35949 0.36425 0.37202 0.37914 0.38243 0.39495 0.39823 0.41274 0.41730 0.42553 0.43358 0.43574 0.44265 0.45438 0.46361 0.46548 0.47129 0.47851 0.48526 0.49621 0.49974 0.50327 0.51963 0.52027 0.53234 0.53357 0.54093 0.54509 0.55801 0.56771 0.57297 0.57675 0.59011 0.59388 0.59801 0.60156 0.60241 0.61329 0.61559 0.62119 0.63033 0.63436 0.63549 0.63751 0.64743 0.64925 0.65486 0.66991 0.67353 0.67475 0.68220 0.69262 0.69285 0.70113 0.70603 0.71431 0.71868 0.72250 0.72511 0.73144 0.73977 0.74552 0.75051 0.75981 0.76857 0.77656 0.79233 0.79517 0.80649 0.80735 0.81139 0.81956 0.83780 0.83903 0.84737 0.85407 0.86234 0.86811 0.87503 0.88529 0.88938 0.89826 0.90817 0.91537 0.91953 0.92740 0.93613 0.94277 0.95026 0.95952 0.96441 0.98318 0.98390 0.99296 1.00974 1.02254 1.03332 1.03500 1.03860 1.04715 1.06673 1.08826 1.09127 1.09652 1.11958 1.13885 1.14546 1.15260 1.17035 1.18613 1.19735 1.20656 1.21037 1.21646 1.23659 1.24415 1.24816 1.25991 1.26722 1.27735 1.28557 1.29628 1.31333 1.32266 1.33821 1.35683 1.36665 1.39042 1.39852 1.40832 1.41579 1.42544 1.47070 1.48658 1.50337 1.52016 1.52474 1.53156 1.53651 1.55003 1.55829 1.56281 1.56893 1.57834 1.58629 1.58938 1.59375 1.59598 1.60461 1.61532 1.62247 1.63287 1.63504 1.64406 1.65116 1.66380 1.67352 1.67637 1.69171 1.69765 1.70081 1.72013 1.72213 1.73318 1.74319 1.75519 1.76809 1.78529 1.79052 1.79186 1.80096 1.80490 1.81482 1.82218 1.82884 1.83679 1.84631 1.85163 1.86080 1.86713 1.86896 1.89030 1.89736 1.92120 1.94208 1.95004 1.95881 1.98955 2.00224 2.00923 2.01754 2.03376 2.06441 2.07254 2.09291 2.09531 2.10692 2.11322 2.12398 2.14094 2.15244 2.18734 2.19585 2.22538 2.22769 2.23539 2.24209 2.25302 2.26500 2.27564 2.28943 2.30819 2.32850 2.33667 2.34249 2.35000 2.36684 2.37522 2.40429 2.42344 2.42493 2.43140 2.43970 2.44487 2.45863 2.47335 2.49385 2.50789 2.52817 2.53165 2.54050 2.55179 2.56080 2.57658 2.57892 2.58548 2.60676 2.61749 2.62480 2.63256 2.65904 2.67344 2.69114 2.69724 2.70885 2.73612 2.74404 2.74971 2.75096 2.75998 2.76743 2.77883 2.79428 2.79931 2.80687 2.82227 2.83093 2.84014 2.86675 2.86846 2.88320 2.90229 2.90644 2.91677 2.94071 2.95912 2.97828 2.98471 3.00404 3.02873 3.04439 3.05435 3.06022 3.06898 3.07846 3.10933 3.14386 3.15066 3.16014 3.17106 3.17849 3.19806 3.23879 3.27666 3.28370 3.34578 3.34743 3.35952 3.40447 3.42392 3.43227 3.49474 3.51575 3.58448 3.62662 3.68450 3.72542 3.77425 3.78497 3.80140 3.81901 3.83086 3.84672 3.86287 3.88022 3.92721 3.95051 3.98803 4.03330 4.08748 4.11058 4.13970 4.15112 4.21184 4.23036 4.28874 4.35745 4.36365 4.82422 4.86013 4.99215 5.08614 5.12928 5.33427 5.42326 5.74104 5.82115 9.75845 9.80902 23.45551 23.78222 23.86228 23.87151 23.88063 23.90625 23.94516 23.94857 23.95719 23.96713 23.98377 23.99104 24.00525 24.15752 25.79000 25.89736 26.15250 26.24403 26.56153 26.82066 35.64467 49.92331 50.04714 215.75031 215.80961 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.443133 0.394186 -0.287505 -0.220249 0.240794 0.721095 -0.536655 -0.449729 -0.217598 -0.258497 -0.471932 -0.382362 -0.438983 -0.873078 0.342602 0.395464 0.022513 -0.207911 -0.924967 0.179349 0.137490 0.156468 0.138339 0.155726 0.145117 0.148970 0.149994 0.143289 0.151189 0.155228 0.149898 0.167932 0.163583 0.182975 0.141039 0.243094 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O O N C C C C C C C C C C C C C C 0.443133 0.394186 -0.287505 0.022845 0.404376 0.721095 -0.219816 -0.154922 0.083245 0.040467 -0.177454 0.090696 -0.438983 -0.873078 0.342602 0.578439 0.022513 -0.066872 -0.924967 0.00000 -3.25373783e-01 -8.86045565e-01 1.63259519e-01 2.67435885e+02 -3.24192638e+00 2.03963677e+02 -9.14415986e+00 -4.96509126e+00 1.46932638e+02 -10.2588 -0.5533 0.0007 0.0013 0.0018 2.7119 10.5360 28.2346 44.4640 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5218 28.2152 44.4634 78.8390 92.2769 118.5300 163.8294 169.1851 208.9052 222.2392 236.0754 253.3414 258.8397 264.6173 298.0238 303.8687 337.7956 359.4017 375.3337 384.1500 396.6287 430.2971 447.4200 463.7629 487.5333 501.6406 538.8779 560.6300 564.4737 586.1675 600.0055 608.0622 698.4456 734.2582 760.5730 794.4763 806.1265 845.3896 847.0639 855.0438 884.0038 892.0240 925.0275 949.6616 952.8827 979.1618 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1.9807 1.7259 2.9464 1.3575 1.3968 1.3859 1.4076 1.4172 1.2949 3.3214 1.1408 1.9315 1.2083 1.1019 1.0683 1.1051 1.1012 1.1735 1.9377 4.3423 6.3351 8.4446 1.0682 1.0635 1.0703 1.0644 1.0387 1.0615 1.0929 1.0905 1.1022 1.1031 1.1019 1.0947 1.1015 1.0911 1.0926 1.0758 1.0654 0.0002 0.0028 0.0095 0.0199 0.0479 0.0429 0.0666 0.0552 0.1521 0.3561 0.1571 0.0434 0.1576 0.1405 0.1512 0.2181 0.1786 0.0984 0.2777 0.9234 0.2397 0.3814 0.3645 0.5440 0.6868 0.5964 0.7529 0.3043 0.8531 0.2427 0.8449 0.9943 2.1534 2.2878 2.0577 0.9804 0.5698 1.5533 0.7005 1.1794 0.8091 1.1033 2.4458 1.0903 1.1585 0.7260 1.3662 0.9108 1.0859 1.1567 1.4993 2.7565 2.2283 0.9557 1.3051 1.1092 1.7379 1.5268 1.7543 1.9444 1.2840 1.7828 2.1443 2.0097 1.7939 3.1190 1.4641 1.5499 1.5575 1.5887 1.6128 1.5287 3.9718 1.4784 2.5259 1.5886 1.4548 1.4125 1.4735 1.4774 1.6014 2.7694 6.6355 10.0942 15.0047 5.6556 5.6400 5.7150 5.6942 5.5838 5.7180 5.9152 5.9869 6.0663 6.1030 6.1762 6.1654 6.2339 6.5723 6.7821 8.2966 8.9521 0.0643 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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 555 A 536 A 536 854 555 79 79 1732.7216764845 36 36 36 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 -0.0429078928 0.000000 3.185567 0.000000 5.219789 6.987363 0.000000 5.162569 3.001640 6.518443 0.000000 2.959815 5.171505 2.285197 5.592277 0.000000 4.909285 7.570386 2.423940 8.000914 2.469986 0.000000 6.289671 8.842127 2.785197 9.005118 3.721155 1.545415 0.000000 4.410755 7.391714 3.686393 8.353134 2.867809 1.547650 2.508021 0.000000 6.467919 8.895614 3.279704 9.045669 4.117101 2.563975 1.534944 2.942852 0.000000 4.635928 7.432227 4.077521 8.380718 3.354042 2.571552 2.959348 1.535155 2.532977 0.000000 6.081779 8.720016 4.295650 9.333278 4.357161 3.008476 2.540194 2.527710 1.534560 1.534975 0.000000 5.403214 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7.001272 7.774557 7.077565 8.051625 7.161406 5.235924 2.831117 2.429309 2.421649 1.400040 1.392667 0.000000 6.839329 9.159785 2.489916 8.986902 4.034085 2.165811 1.091185 3.459433 2.170186 3.953532 3.486043 2.770351 2.675187 5.143231 6.408984 5.354627 7.579691 6.700655 7.717800 0.000000 6.934452 9.665440 3.814832 9.995948 4.567056 2.147568 1.096955 2.752211 2.163290 3.345052 2.809720 2.686613 3.446384 5.894767 6.949689 6.459425 8.261130 7.840247 8.665289 1.764333 0.000000 5.281796 8.354731 4.514496 9.411899 3.898481 2.141446 2.729429 1.096641 3.299246 2.156572 2.772095 2.692172 3.508222 5.270697 5.882952 6.309639 7.279106 7.613649 8.058384 3.725512 2.515704 0.000000 3.560580 6.658846 4.091692 7.909513 2.657275 2.203288 3.483325 1.097256 3.971441 2.184620 3.488516 2.779707 2.886262 3.896704 4.279569 5.121449 5.672680 6.317623 6.573551 4.328151 3.744745 1.737095 0.000000 6.150740 8.280585 2.735156 8.197995 3.728284 2.842782 2.156487 3.370088 1.095464 2.827882 2.165543 4.266232 2.783596 4.614199 5.713832 4.880173 6.796841 6.100634 6.975484 2.471345 3.060747 3.997094 4.247000 0.000000 7.556119 9.926109 4.038246 9.933586 5.163668 3.503334 2.163222 3.929369 1.094393 3.482407 2.170954 4.688780 4.065226 6.222998 7.317140 6.532941 8.473322 7.793988 8.695923 2.498379 2.481097 4.100147 4.993977 1.754568 0.000000 4.732498 7.600187 5.127713 8.881530 4.113938 3.510960 3.948136 2.165523 3.484647 1.094389 2.175056 4.694272 4.156875 5.163559 5.470158 6.263441 6.738175 7.381915 7.611594 4.984790 4.153323 2.486255 2.485664 3.830235 4.317954 0.000000 4.040444 6.580472 3.700718 7.413177 2.806936 2.851772 3.380011 2.166988 2.824008 1.096518 2.162334 4.274598 2.869643 3.718800 4.244782 4.658457 5.463234 5.776207 6.141148 4.202859 4.032287 3.064547 2.532436 2.678580 3.823990 1.755906 0.000000 6.767954 9.573089 5.079857 10.321273 5.143027 3.423096 2.825903 2.806929 2.161769 2.158051 1.098006 4.576200 4.472715 6.375615 7.119303 7.161363 8.414960 8.436318 9.018158 3.816453 2.651869 2.602916 3.786365 3.065476 2.472508 2.470782 3.060551 0.000000 6.495196 8.939337 4.928793 9.520221 4.987087 3.997843 3.489404 3.478801 2.173415 2.170885 1.094433 5.446799 4.478669 5.954600 6.646978 6.611308 7.794305 7.750294 8.301898 4.318612 3.813445 3.779277 4.327366 2.480632 2.520328 2.521420 2.473178 1.758728 0.000000 6.141156 8.936893 4.125226 9.540063 4.160887 2.175013 2.765015 2.764180 4.172023 4.178875 4.516245 1.093750 3.438089 5.470315 6.342498 6.218780 7.665080 7.550602 8.210114 3.123610 2.463157 2.465903 3.100702 4.762388 4.814482 4.822352 4.771509 4.424680 5.607457 0.000000 4.744602 7.361426 3.588565 8.018822 2.983890 2.193860 3.495069 2.792352 4.742205 4.248530 5.040904 1.094049 2.740653 4.116956 4.865418 4.948849 6.130775 6.185369 6.715564 3.776359 3.702014 3.052143 2.591160 4.986694 5.616824 4.894063 4.494652 5.268219 6.052133 1.770525 0.000000 6.056779 8.414688 2.953348 8.502194 3.583986 2.183824 2.776511 3.490214 4.234229 4.740201 5.032891 1.092574 2.674830 4.671594 5.769002 5.080961 6.950858 6.380808 7.227583 2.568655 3.023801 3.697476 3.793698 4.474436 4.881118 5.615652 4.985047 5.263385 6.043570 1.772285 1.772546 0.000000 2.401373 5.125550 3.145503 6.069930 1.007764 2.525920 3.932557 2.393767 4.333650 2.990162 4.249333 3.176535 2.032474 2.042867 2.522850 3.332581 3.917679 4.468322 4.724547 4.459188 4.609656 3.385245 1.867514 4.136714 5.421121 3.549223 2.591374 4.922464 4.915128 3.993687 2.802430 3.833877 0.000000 4.876847 5.614342 2.179596 4.503434 2.701067 4.286577 4.928320 5.247745 5.187591 5.488225 5.991371 4.846804 2.752813 2.139030 3.381232 1.078266 3.859326 2.144208 3.398110 4.652845 5.963609 6.230858 5.296327 4.388966 5.958584 6.398943 4.760632 6.915083 6.419169 5.918200 4.853996 4.609022 3.688154 0.000000 5.613297 4.840400 4.658501 2.555242 4.615620 6.655031 7.381370 7.409148 7.487298 7.506094 8.143415 7.150278 5.110832 3.408626 3.855663 2.148001 3.373870 1.082677 2.128935 7.123601 8.424931 8.450226 7.253729 6.581456 8.241354 8.268121 6.604370 9.138529 8.401233 8.240737 6.946387 6.924573 5.432773 2.482794 0.000000 5.082910 2.421686 7.193432 0.966010 6.014245 8.472062 9.557487 8.675465 9.582637 8.684666 9.736872 8.947043 7.106108 4.635659 3.858808 4.334732 2.471161 3.171577 1.916120 9.624297 10.515906 9.719513 8.138164 8.774009 10.510383 9.080972 7.722561 10.704299 9.905856 9.972119 8.403265 9.053549 6.354189 5.280457 3.501147 0.000000 C14H17Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.0612999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;5;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.372,-2.1262,.4087;4.4033,-1.3052,-.1248;-1.6959,2.0906,.1781;4.7689,1.6466,-.5291;-.5309,.1408,.4294;-2.9742,.1245,.7913;-4.1754,.8235,.1154;-2.972,-1.3629,.3637;-4.1787,.6517,-1.4099;-2.9524,-1.5505,-1.1598;-4.1381,-.8281,-1.8142;-3.0947,.233,2.3264;-1.6836,.8939,.4113;.7922,.5406,.1832;1.7995,-.441,.1504;1.1701,1.8749,-.0294;3.1339,-.0935,-.0834;2.4927,2.2119,-.2639;3.4927,1.2431,-.2948;-4.1691,1.8828,.3773;-5.0901,.3861,.534;-3.8884,-1.8118,.7654;-2.1563,-1.9208,.8406;-3.3115,1.1735,-1.8292;-5.0657,1.1347,-1.8314;-2.973,-2.6177,-1.4012;-2.0149,-1.1559,-1.5694;-5.0705,-1.3155,-1.4999;-4.0848,-.9248,-2.9031;-4.021,-.2419,2.6623;-2.2584,-.2622,2.8288;-3.1123,1.2796,2.6395;-.6482,-.8437,.6101;.406,2.6355,-.0112;2.7768,3.2436,-.4283;5.3604,.8828,-.5265; 0.6290948 0.1637269 0.1464034 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= 536 RedAO= T EigKep= 1.49D-06 NBF= 536 NBsUse= 534 1.00D-06 EigRej= 7.08D-07 NBFU= 534 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= 549 549 549 549 549 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1669.65378789791 -1669.65378789784 0.000000000071 -1669.65378790 2 1.664248264319e+03 -7.396799248408e+03 2.330218427600e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323994138 LenY= 11323685558 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. PT324.500S 2022-11-25T12:58:33.000 -101.58300 -101.58148 -19.17343 -19.10403 -14.36663 -10.28754 -10.26488 -10.26283 -10.26132 -10.24824 -10.20172 -10.19290 -10.19206 -10.18352 -10.17388 -10.17294 -10.16861 -10.16717 -10.16428 -9.49740 -9.49605 -7.26201 -7.26065 -7.25214 -7.25199 -7.25073 -7.25063 -1.08869 -1.05918 -0.96844 -0.92243 -0.87758 -0.85871 -0.84868 -0.78541 -0.76199 -0.75228 -0.74978 -0.68979 -0.67519 -0.63870 -0.62409 -0.61509 -0.59785 -0.58108 -0.56188 -0.54558 -0.51450 -0.49807 -0.47645 -0.46955 -0.46400 -0.45758 -0.45388 -0.45096 -0.44310 -0.43514 -0.42885 -0.42541 -0.41941 -0.40538 -0.38931 -0.38860 -0.38114 -0.37927 -0.37584 -0.36481 -0.36367 -0.35788 -0.35155 -0.34786 -0.33678 -0.32943 -0.31276 -0.30879 -0.30809 -0.26781 -0.26623 -0.22911 -0.04067 -0.03334 -0.03218 -0.00640 0.00049 0.00908 0.01051 0.01837 0.01940 0.02650 0.03133 0.03703 0.03876 0.03915 0.04634 0.04990 0.05810 0.05949 0.06126 0.07002 0.07261 0.07594 0.07830 0.08650 0.08876 0.08899 0.09084 0.09418 0.09619 0.10538 0.10898 0.11412 0.11548 0.11802 0.12178 0.12494 0.12915 0.13156 0.13682 0.13920 0.14497 0.14781 0.15416 0.15605 0.15942 0.16225 0.16809 0.16861 0.17096 0.17318 0.17539 0.18046 0.18351 0.18606 0.18787 0.19243 0.19446 0.19948 0.20107 0.20165 0.20379 0.20834 0.21228 0.21502 0.21668 0.22230 0.22673 0.22782 0.23036 0.23405 0.23757 0.24212 0.24362 0.24752 0.25358 0.25547 0.25796 0.26130 0.26591 0.27112 0.27344 0.27612 0.27694 0.28101 0.28184 0.28537 0.28823 0.29378 0.29820 0.30249 0.30560 0.30905 0.31700 0.31839 0.32513 0.32950 0.33221 0.33636 0.33941 0.34807 0.35038 0.35949 0.36425 0.37202 0.37914 0.38243 0.39495 0.39823 0.41274 0.41730 0.42553 0.43358 0.43574 0.44265 0.45438 0.46361 0.46548 0.47129 0.47851 0.48526 0.49621 0.49974 0.50327 0.51963 0.52027 0.53234 0.53357 0.54093 0.54509 0.55801 0.56771 0.57297 0.57675 0.59011 0.59388 0.59801 0.60156 0.60241 0.61329 0.61559 0.62119 0.63033 0.63436 0.63549 0.63751 0.64743 0.64925 0.65486 0.66991 0.67353 0.67475 0.68220 0.69262 0.69285 0.70113 0.70603 0.71431 0.71868 0.72250 0.72511 0.73144 0.73977 0.74552 0.75051 0.75981 0.76857 0.77656 0.79233 0.79517 0.80649 0.80735 0.81139 0.81956 0.83780 0.83903 0.84737 0.85407 0.86234 0.86811 0.87503 0.88529 0.88938 0.89826 0.90817 0.91537 0.91953 0.92740 0.93613 0.94277 0.95026 0.95952 0.96441 0.98318 0.98390 0.99296 1.00974 1.02254 1.03332 1.03500 1.03860 1.04715 1.06673 1.08826 1.09127 1.09652 1.11958 1.13885 1.14546 1.15260 1.17035 1.18613 1.19735 1.20656 1.21037 1.21646 1.23659 1.24415 1.24816 1.25991 1.26722 1.27735 1.28557 1.29628 1.31333 1.32266 1.33821 1.35683 1.36665 1.39042 1.39852 1.40832 1.41579 1.42544 1.47070 1.48658 1.50337 1.52016 1.52474 1.53156 1.53651 1.55003 1.55829 1.56281 1.56893 1.57834 1.58629 1.58938 1.59375 1.59598 1.60461 1.61532 1.62247 1.63287 1.63504 1.64406 1.65116 1.66380 1.67352 1.67637 1.69171 1.69765 1.70081 1.72013 1.72213 1.73318 1.74319 1.75519 1.76809 1.78529 1.79052 1.79186 1.80096 1.80490 1.81482 1.82218 1.82884 1.83679 1.84631 1.85163 1.86080 1.86713 1.86896 1.89030 1.89736 1.92120 1.94208 1.95004 1.95881 1.98955 2.00224 2.00923 2.01754 2.03376 2.06441 2.07254 2.09291 2.09531 2.10692 2.11322 2.12398 2.14094 2.15244 2.18734 2.19585 2.22538 2.22769 2.23539 2.24209 2.25302 2.26500 2.27564 2.28943 2.30819 2.32850 2.33667 2.34249 2.35000 2.36684 2.37522 2.40429 2.42344 2.42493 2.43140 2.43970 2.44487 2.45863 2.47335 2.49385 2.50789 2.52817 2.53165 2.54050 2.55179 2.56080 2.57658 2.57892 2.58548 2.60676 2.61749 2.62480 2.63256 2.65904 2.67344 2.69114 2.69724 2.70885 2.73612 2.74404 2.74971 2.75096 2.75998 2.76743 2.77883 2.79428 2.79931 2.80687 2.82227 2.83093 2.84014 2.86675 2.86846 2.88320 2.90229 2.90644 2.91677 2.94071 2.95912 2.97828 2.98471 3.00404 3.02873 3.04439 3.05435 3.06022 3.06898 3.07846 3.10933 3.14386 3.15066 3.16014 3.17106 3.17849 3.19806 3.23879 3.27666 3.28370 3.34578 3.34743 3.35952 3.40447 3.42392 3.43227 3.49474 3.51575 3.58448 3.62662 3.68450 3.72542 3.77425 3.78497 3.80140 3.81901 3.83086 3.84672 3.86287 3.88022 3.92721 3.95051 3.98803 4.03330 4.08748 4.11058 4.13970 4.15112 4.21184 4.23036 4.28874 4.35745 4.36365 4.82422 4.86013 4.99215 5.08614 5.12928 5.33427 5.42326 5.74104 5.82115 9.75845 9.80902 23.45551 23.78222 23.86228 23.87151 23.88063 23.90625 23.94516 23.94857 23.95719 23.96713 23.98377 23.99104 24.00525 24.15752 25.79000 25.89736 26.15250 26.24403 26.56153 26.82066 35.64467 49.92331 50.04714 215.75031 215.80961 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.443133 0.394186 -0.287505 -0.220249 0.240794 0.721095 -0.536655 -0.449729 -0.217598 -0.258497 -0.471932 -0.382362 -0.438983 -0.873078 0.342602 0.395464 0.022513 -0.207911 -0.924967 0.179349 0.137490 0.156468 0.138339 0.155726 0.145117 0.148970 0.149994 0.143289 0.151189 0.155228 0.149898 0.167932 0.163583 0.182975 0.141039 0.243094 -0.00000 -0.8270 -2.2521 0.4150 2.4348 -120.5550 -133.4026 -129.1371 3.7559 -1.8066 -0.2941 7.1432 -5.7044 -1.4388 3.7559 -1.8066 -0.2941 43.6371 -14.7391 0.2648 10.1787 -28.5069 -0.4441 0.7487 -2.9994 0.5333 2.9166 -7088.6740 -1557.6568 -805.1952 -128.5258 -53.6756 -2.0620 -13.4388 -5.4707 -0.6898 -1592.9669 -1395.1022 -408.3397 6.4911 -0.4791 -18.1247 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2022-11-25T00:00:00.000 0 Wavefunction fenhexamid CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1669.6537879 RMSD=2.623e-10 Dipole=-0.3043087,-0.8993795,-0.1269303 Quadrupole=5.0521713,-3.5395726,-1.5125987,3.2933491,-0.6579435,-1.3666885 PG=C01 [X(C14H17Cl2N1O2)] 0 1.2458835615 -2.0613638978 -0.5303283173 0 4.2280676421 -1.0125601777 -0.9232981489 0 -1.8783634651 1.888139238 0.8432460741 0 4.5336784876 1.9138291161 -0.3294229224 0 -0.6776765612 0.0052770495 0.3581620915 0 -3.0929848029 -0.209467426 0.8282679203 0 -4.3422579086 0.6370299994 0.4950032356 0 -3.1007416163 -1.4663506045 -0.0747295978 0 -4.4396205896 0.9868863411 -0.9963629465 0 -3.1749308094 -1.1312033458 -1.5710164878 0 -4.4077120426 -0.2693847164 -1.8770661668 0 -3.1179040162 -0.6261728198 2.3143695078 0 -1.8377654592 0.6836719119 0.6587030705 0 0.6225816343 0.5066169534 0.1881140119 0 1.6369971133 -0.3743832793 -0.2292166053 0 0.9710912451 1.8462631075 0.4166375737 0 2.9500055229 0.0737907745 -0.4059024865 0 2.2724032898 2.2844238819 0.2364350546 0 3.2795152478 1.4146572736 -0.1743600942 0 -4.3316029735 1.5466714105 1.0976002077 0 -5.223820034 0.0555951892 0.791806658 0 -3.9848309594 -2.0530305367 0.2024259523 0 -2.2503581959 -2.1255382811 0.1404237159 0 -3.6066087957 1.6464997158 -1.2629009535 0 -5.3568452485 1.554698573 -1.1807133237 0 -3.1985489677 -2.0556844007 -2.1562216845 0 -2.2696371984 -0.5923697929 -1.8750798243 0 -5.312775873 -0.8635219626 -1.694097892 0 -4.4219031532 0.0065559587 -2.9360460105 0 -4.0157178485 -1.2154965046 2.5215336 0 -2.2460534339 -1.2342002644 2.573447729 0 -3.1276853045 0.2536022556 2.9621490488 0 -0.7721626037 -0.9859567164 0.2028709698 0 0.201050034 2.531858414 0.7323168124 0 2.5337525366 3.3200301075 0.4136493833 0 5.1328400673 1.2127808338 -0.6170194397 Gaussian 16 25-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H17Cl2NO2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.0612999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;5;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2459,-2.0614,-.5303;4.2281,-1.0126,-.9233;-1.8784,1.8881,.8432;4.5337,1.9138,-.3294;-.6777,.0053,.3582;-3.093,-.2095,.8283;-4.3423,.637,.495;-3.1007,-1.4664,-.0747;-4.4396,.9869,-.9964;-3.1749,-1.1312,-1.571;-4.4077,-.2694,-1.8771;-3.1179,-.6262,2.3144;-1.8378,.6837,.6587;.6226,.5066,.1881;1.637,-.3744,-.2292;.9711,1.8463,.4166;2.95,.0738,-.4059;2.2724,2.2844,.2364;3.2795,1.4147,-.1744;-4.3316,1.5467,1.0976;-5.2238,.0556,.7918;-3.9848,-2.053,.2024;-2.2504,-2.1255,.1404;-3.6066,1.6465,-1.2629;-5.3568,1.5547,-1.1807;-3.1985,-2.0557,-2.1562;-2.2696,-.5924,-1.8751;-5.3128,-.8635,-1.6941;-4.4219,.0066,-2.936;-4.0157,-1.2155,2.5215;-2.2461,-1.2342,2.5734;-3.1277,.2536,2.9621;-.7722,-.986,.2029;.2011,2.5319,.7323;2.5338,3.32,.4136;5.1328,1.2128,-.617; oldchk=/home/apulgar/almacen/pesticidas/G2-G4/fenhexamid/gaussian/gas/CONF1/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum fenhexamid CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 555 A 536 A 536 854 555 79 79 1732.7216764845 36 36 36 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 -0.0429078928 0.000000 3.185567 0.000000 5.219789 6.987363 0.000000 5.162569 3.001640 6.518443 0.000000 2.959815 5.171505 2.285197 5.592277 0.000000 4.909285 7.570386 2.423940 8.000914 2.469986 0.000000 6.289671 8.842127 2.785197 9.005118 3.721155 1.545415 0.000000 4.410755 7.391714 3.686393 8.353134 2.867809 1.547650 2.508021 0.000000 6.467919 8.895614 3.279704 9.045669 4.117101 2.563975 1.534944 2.942852 0.000000 4.635928 7.432227 4.077521 8.380718 3.354042 2.571552 2.959348 1.535155 2.532977 0.000000 6.081779 8.720016 4.295650 9.333278 4.357161 3.008476 2.540194 2.527710 1.534560 1.534975 0.000000 5.403214 8.037107 3.165822 8.484572 3.190640 1.543620 2.530774 2.532585 3.912780 3.918486 4.399890 0.000000 4.296267 6.494171 1.219199 6.563915 1.377081 1.549847 2.510270 2.599159 3.098521 3.170715 3.734042 2.468943 0.000000 2.738465 4.067268 2.931301 4.188648 1.403898 3.837709 4.976025 4.221945 5.221067 4.494229 5.492814 4.449203 2.511197 0.000000 1.757709 2.757293 4.315894 3.692793 2.418030 4.849557 6.107286 4.864404 6.274301 5.052510 6.266174 5.398362 3.739232 1.406899 0.000000 4.030112 4.536099 2.881517 3.640494 2.472061 4.572984 5.449777 5.272065 5.657818 5.477734 6.218406 5.141421 3.049572 1.402973 2.406622 0.000000 2.734666 1.755363 5.307107 2.428911 3.707906 6.174232 7.369259 6.252460 7.469201 6.350145 7.511198 6.686505 4.942478 2.440716 1.398595 2.781067 0.000000 4.530733 4.004960 4.213564 2.360276 3.729919 5.946188 6.821621 6.560169 6.946557 6.678835 7.457397 6.468755 4.431050 2.425870 2.773054 1.384872 2.399717 0.000000 4.042907 2.711465 5.278581 1.358728 4.234300 6.652203 7.690525 7.001272 7.774557 7.077565 8.051625 7.161406 5.235924 2.831117 2.429309 2.421649 1.400040 1.392667 0.000000 6.839329 9.159785 2.489916 8.986902 4.034085 2.165811 1.091185 3.459433 2.170186 3.953532 3.486043 2.770351 2.675187 5.143231 6.408984 5.354627 7.579691 6.700655 7.717800 0.000000 6.934452 9.665440 3.814832 9.995948 4.567056 2.147568 1.096955 2.752211 2.163290 3.345052 2.809720 2.686613 3.446384 5.894767 6.949689 6.459425 8.261130 7.840247 8.665289 1.764333 0.000000 5.281796 8.354731 4.514496 9.411899 3.898481 2.141446 2.729429 1.096641 3.299246 2.156572 2.772095 2.692172 3.508222 5.270697 5.882952 6.309639 7.279106 7.613649 8.058384 3.725512 2.515704 0.000000 3.560580 6.658846 4.091692 7.909513 2.657275 2.203288 3.483325 1.097256 3.971441 2.184620 3.488516 2.779707 2.886262 3.896704 4.279569 5.121449 5.672680 6.317623 6.573551 4.328151 3.744745 1.737095 0.000000 6.150740 8.280585 2.735156 8.197995 3.728284 2.842782 2.156487 3.370088 1.095464 2.827882 2.165543 4.266232 2.783596 4.614199 5.713832 4.880173 6.796841 6.100634 6.975484 2.471345 3.060747 3.997094 4.247000 0.000000 7.556119 9.926109 4.038246 9.933586 5.163668 3.503334 2.163222 3.929369 1.094393 3.482407 2.170954 4.688780 4.065226 6.222998 7.317140 6.532941 8.473322 7.793988 8.695923 2.498379 2.481097 4.100147 4.993977 1.754568 0.000000 4.732498 7.600187 5.127713 8.881530 4.113938 3.510960 3.948136 2.165523 3.484647 1.094389 2.175056 4.694272 4.156875 5.163559 5.470158 6.263441 6.738175 7.381915 7.611594 4.984790 4.153323 2.486255 2.485664 3.830235 4.317954 0.000000 4.040444 6.580472 3.700718 7.413177 2.806936 2.851772 3.380011 2.166988 2.824008 1.096518 2.162334 4.274598 2.869643 3.718800 4.244782 4.658457 5.463234 5.776207 6.141148 4.202859 4.032287 3.064547 2.532436 2.678580 3.823990 1.755906 0.000000 6.767954 9.573089 5.079857 10.321273 5.143027 3.423096 2.825903 2.806929 2.161769 2.158051 1.098006 4.576200 4.472715 6.375615 7.119303 7.161363 8.414960 8.436318 9.018158 3.816453 2.651869 2.602916 3.786365 3.065476 2.472508 2.470782 3.060551 0.000000 6.495196 8.939337 4.928793 9.520221 4.987087 3.997843 3.489404 3.478801 2.173415 2.170885 1.094433 5.446799 4.478669 5.954600 6.646978 6.611308 7.794305 7.750294 8.301898 4.318612 3.813445 3.779277 4.327366 2.480632 2.520328 2.521420 2.473178 1.758728 0.000000 6.141156 8.936893 4.125226 9.540063 4.160887 2.175013 2.765015 2.764180 4.172023 4.178875 4.516245 1.093750 3.438089 5.470315 6.342498 6.218780 7.665080 7.550602 8.210114 3.123610 2.463157 2.465903 3.100702 4.762388 4.814482 4.822352 4.771509 4.424680 5.607457 0.000000 4.744602 7.361426 3.588565 8.018822 2.983890 2.193860 3.495069 2.792352 4.742205 4.248530 5.040904 1.094049 2.740653 4.116956 4.865418 4.948849 6.130775 6.185369 6.715564 3.776359 3.702014 3.052143 2.591160 4.986694 5.616824 4.894063 4.494652 5.268219 6.052133 1.770525 0.000000 6.056779 8.414688 2.953348 8.502194 3.583986 2.183824 2.776511 3.490214 4.234229 4.740201 5.032891 1.092574 2.674830 4.671594 5.769002 5.080961 6.950858 6.380808 7.227583 2.568655 3.023801 3.697476 3.793698 4.474436 4.881118 5.615652 4.985047 5.263385 6.043570 1.772285 1.772546 0.000000 2.401373 5.125550 3.145503 6.069930 1.007764 2.525920 3.932557 2.393767 4.333650 2.990162 4.249333 3.176535 2.032474 2.042867 2.522850 3.332581 3.917679 4.468322 4.724547 4.459188 4.609656 3.385245 1.867514 4.136714 5.421121 3.549223 2.591374 4.922464 4.915128 3.993687 2.802430 3.833877 0.000000 4.876847 5.614342 2.179596 4.503434 2.701067 4.286577 4.928320 5.247745 5.187591 5.488225 5.991371 4.846804 2.752813 2.139030 3.381232 1.078266 3.859326 2.144208 3.398110 4.652845 5.963609 6.230858 5.296327 4.388966 5.958584 6.398943 4.760632 6.915083 6.419169 5.918200 4.853996 4.609022 3.688154 0.000000 5.613297 4.840400 4.658501 2.555242 4.615620 6.655031 7.381370 7.409148 7.487298 7.506094 8.143415 7.150278 5.110832 3.408626 3.855663 2.148001 3.373870 1.082677 2.128935 7.123601 8.424931 8.450226 7.253729 6.581456 8.241354 8.268121 6.604370 9.138529 8.401233 8.240737 6.946387 6.924573 5.432773 2.482794 0.000000 5.082910 2.421686 7.193432 0.966010 6.014245 8.472062 9.557487 8.675465 9.582637 8.684666 9.736872 8.947043 7.106108 4.635659 3.858808 4.334732 2.471161 3.171577 1.916120 9.624297 10.515906 9.719513 8.138164 8.774009 10.510383 9.080972 7.722561 10.704299 9.905856 9.972119 8.403265 9.053549 6.354189 5.280457 3.501147 0.000000 C14H17Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.0612999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;5;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.372,-2.1262,.4087;4.4033,-1.3052,-.1248;-1.6959,2.0906,.1781;4.7689,1.6466,-.5291;-.5309,.1408,.4294;-2.9742,.1245,.7913;-4.1754,.8235,.1154;-2.972,-1.3629,.3637;-4.1787,.6517,-1.4099;-2.9524,-1.5505,-1.1598;-4.1381,-.8281,-1.8142;-3.0947,.233,2.3264;-1.6836,.8939,.4113;.7922,.5406,.1832;1.7995,-.441,.1504;1.1701,1.8749,-.0294;3.1339,-.0935,-.0834;2.4927,2.2119,-.2639;3.4927,1.2431,-.2948;-4.1691,1.8828,.3773;-5.0901,.3861,.534;-3.8884,-1.8118,.7654;-2.1563,-1.9208,.8406;-3.3115,1.1735,-1.8292;-5.0657,1.1347,-1.8314;-2.973,-2.6177,-1.4012;-2.0149,-1.1559,-1.5694;-5.0705,-1.3155,-1.4999;-4.0848,-.9248,-2.9031;-4.021,-.2419,2.6623;-2.2584,-.2622,2.8288;-3.1123,1.2796,2.6395;-.6482,-.8437,.6101;.406,2.6355,-.0112;2.7768,3.2436,-.4283;5.3604,.8828,-.5265; 0.6290948 0.1637269 0.1464034 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= 536 RedAO= T EigKep= 1.49D-06 NBF= 536 NBsUse= 534 1.00D-06 EigRej= 7.08D-07 NBFU= 534 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= 549 549 549 549 549 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1669.65378789790 -1669.65378790 1 1.664248264296e+03 -7.396799248724e+03 2.330218427938e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323994138 LenY= 11323685558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.3898 282.44 0.0003 0.000 79 81 0.69145 -1669.49246751 2 Singlet-A 4.4854 276.42 0.0662 0.000 77 82 -0.19998 78 82 -0.10511 79 80 0.64016 79 82 -0.13911 3 Singlet-A 4.9614 249.90 0.3683 0.000 77 80 0.12868 78 80 0.11334 79 80 0.16802 79 82 0.65244 4 Singlet-A 5.0238 246.79 0.0025 0.000 77 80 -0.13695 77 82 -0.25710 78 80 0.24871 78 82 0.54173 78 87 0.11332 78 88 -0.13304 5 Singlet-A 5.2796 234.84 0.0002 0.000 77 81 0.59805 78 81 0.32864 6 Singlet-A 5.3872 230.14 0.0000 0.000 79 83 0.50803 79 84 -0.46288 79 85 -0.12533 7 Singlet-A 5.4496 227.51 0.0028 0.000 77 80 -0.28282 77 82 0.11886 78 80 0.57623 78 82 -0.25823 8 Singlet-A 5.5243 224.43 0.0012 0.000 79 83 0.42875 79 84 0.52016 79 85 -0.17265 9 Singlet-A 5.7903 214.12 0.0018 0.000 77 81 -0.32436 78 81 0.60527 10 Singlet-A 5.8777 210.94 0.2343 0.000 77 80 0.48441 77 82 0.21651 78 80 0.23338 79 80 0.11221 79 82 -0.13881 79 85 0.19375 79 87 -0.17697 79 88 0.15029 PT12102.200S 2022-11-25T13:23:48.000 -101.58300 -101.58148 -19.17343 -19.10403 -14.36663 -10.28754 -10.26488 -10.26283 -10.26132 -10.24824 -10.20172 -10.19290 -10.19206 -10.18352 -10.17388 -10.17294 -10.16861 -10.16717 -10.16428 -9.49740 -9.49605 -7.26201 -7.26065 -7.25214 -7.25199 -7.25073 -7.25063 -1.08869 -1.05918 -0.96844 -0.92243 -0.87758 -0.85871 -0.84868 -0.78541 -0.76199 -0.75228 -0.74978 -0.68979 -0.67519 -0.63870 -0.62409 -0.61509 -0.59785 -0.58108 -0.56188 -0.54558 -0.51450 -0.49807 -0.47645 -0.46955 -0.46400 -0.45758 -0.45388 -0.45096 -0.44310 -0.43514 -0.42885 -0.42541 -0.41941 -0.40538 -0.38931 -0.38860 -0.38114 -0.37927 -0.37584 -0.36481 -0.36367 -0.35788 -0.35155 -0.34786 -0.33678 -0.32943 -0.31276 -0.30879 -0.30809 -0.26781 -0.26623 -0.22911 -0.04067 -0.03334 -0.03218 -0.00640 0.00049 0.00908 0.01051 0.01837 0.01940 0.02650 0.03133 0.03703 0.03876 0.03915 0.04634 0.04990 0.05810 0.05949 0.06126 0.07002 0.07261 0.07594 0.07830 0.08650 0.08876 0.08899 0.09084 0.09418 0.09619 0.10538 0.10898 0.11412 0.11548 0.11802 0.12178 0.12494 0.12915 0.13156 0.13682 0.13920 0.14497 0.14781 0.15416 0.15605 0.15942 0.16225 0.16809 0.16861 0.17096 0.17318 0.17539 0.18046 0.18351 0.18606 0.18787 0.19243 0.19446 0.19948 0.20107 0.20165 0.20379 0.20834 0.21228 0.21502 0.21668 0.22230 0.22673 0.22782 0.23036 0.23405 0.23757 0.24212 0.24362 0.24752 0.25358 0.25547 0.25796 0.26130 0.26591 0.27112 0.27344 0.27612 0.27694 0.28101 0.28184 0.28537 0.28823 0.29378 0.29820 0.30249 0.30560 0.30905 0.31700 0.31839 0.32513 0.32950 0.33221 0.33636 0.33941 0.34807 0.35038 0.35949 0.36425 0.37202 0.37914 0.38243 0.39495 0.39823 0.41274 0.41730 0.42553 0.43358 0.43574 0.44265 0.45438 0.46361 0.46548 0.47129 0.47851 0.48526 0.49621 0.49974 0.50327 0.51963 0.52027 0.53234 0.53357 0.54093 0.54509 0.55801 0.56771 0.57297 0.57675 0.59011 0.59388 0.59801 0.60156 0.60241 0.61329 0.61559 0.62119 0.63033 0.63436 0.63549 0.63751 0.64743 0.64925 0.65486 0.66991 0.67353 0.67475 0.68220 0.69262 0.69285 0.70113 0.70603 0.71431 0.71868 0.72250 0.72511 0.73144 0.73977 0.74552 0.75051 0.75981 0.76857 0.77656 0.79233 0.79517 0.80649 0.80735 0.81139 0.81956 0.83780 0.83903 0.84737 0.85407 0.86234 0.86811 0.87503 0.88529 0.88938 0.89826 0.90817 0.91537 0.91953 0.92740 0.93613 0.94277 0.95026 0.95952 0.96441 0.98318 0.98390 0.99296 1.00974 1.02254 1.03332 1.03500 1.03860 1.04715 1.06673 1.08826 1.09127 1.09652 1.11958 1.13885 1.14546 1.15260 1.17035 1.18613 1.19735 1.20656 1.21037 1.21646 1.23659 1.24415 1.24816 1.25991 1.26722 1.27735 1.28557 1.29628 1.31333 1.32266 1.33821 1.35683 1.36665 1.39042 1.39852 1.40832 1.41579 1.42544 1.47070 1.48658 1.50337 1.52016 1.52474 1.53156 1.53651 1.55003 1.55829 1.56281 1.56893 1.57834 1.58629 1.58938 1.59375 1.59598 1.60461 1.61532 1.62247 1.63287 1.63504 1.64406 1.65116 1.66380 1.67352 1.67637 1.69171 1.69765 1.70081 1.72013 1.72213 1.73318 1.74319 1.75519 1.76809 1.78529 1.79052 1.79186 1.80096 1.80490 1.81482 1.82218 1.82884 1.83679 1.84631 1.85163 1.86080 1.86713 1.86896 1.89030 1.89736 1.92120 1.94208 1.95004 1.95881 1.98955 2.00224 2.00923 2.01754 2.03376 2.06441 2.07254 2.09291 2.09531 2.10692 2.11322 2.12398 2.14094 2.15244 2.18734 2.19585 2.22538 2.22769 2.23539 2.24209 2.25302 2.26500 2.27564 2.28943 2.30819 2.32850 2.33667 2.34249 2.35000 2.36684 2.37522 2.40429 2.42344 2.42493 2.43140 2.43970 2.44487 2.45863 2.47335 2.49385 2.50789 2.52817 2.53165 2.54050 2.55179 2.56080 2.57658 2.57892 2.58548 2.60676 2.61749 2.62480 2.63256 2.65904 2.67344 2.69114 2.69724 2.70885 2.73612 2.74404 2.74971 2.75096 2.75998 2.76743 2.77883 2.79428 2.79931 2.80687 2.82227 2.83093 2.84014 2.86675 2.86846 2.88320 2.90229 2.90644 2.91677 2.94071 2.95912 2.97828 2.98471 3.00404 3.02873 3.04439 3.05435 3.06022 3.06898 3.07846 3.10933 3.14386 3.15066 3.16014 3.17106 3.17849 3.19806 3.23879 3.27666 3.28370 3.34578 3.34743 3.35952 3.40447 3.42392 3.43227 3.49474 3.51575 3.58448 3.62662 3.68450 3.72542 3.77425 3.78497 3.80140 3.81901 3.83086 3.84672 3.86287 3.88022 3.92721 3.95051 3.98803 4.03330 4.08748 4.11058 4.13970 4.15112 4.21184 4.23036 4.28874 4.35745 4.36365 4.82422 4.86013 4.99215 5.08614 5.12928 5.33427 5.42326 5.74104 5.82115 9.75845 9.80902 23.45551 23.78222 23.86228 23.87151 23.88063 23.90625 23.94516 23.94857 23.95719 23.96713 23.98377 23.99104 24.00525 24.15752 25.79000 25.89736 26.15250 26.24403 26.56153 26.82066 35.64467 49.92331 50.04714 215.75031 215.80961 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.443133 0.394186 -0.287505 -0.220249 0.240794 0.721095 -0.536655 -0.449729 -0.217598 -0.258497 -0.471932 -0.382362 -0.438983 -0.873078 0.342602 0.395464 0.022513 -0.207911 -0.924967 0.179349 0.137490 0.156468 0.138339 0.155726 0.145117 0.148970 0.149994 0.143289 0.151189 0.155228 0.149898 0.167932 0.163583 0.182975 0.141039 0.243094 -0.00000 -0.8270 -2.2521 0.4150 2.4348 -120.5550 -133.4026 -129.1371 3.7559 -1.8066 -0.2941 7.1432 -5.7044 -1.4388 3.7559 -1.8066 -0.2941 43.6371 -14.7391 0.2648 10.1787 -28.5069 -0.4441 0.7487 -2.9994 0.5333 2.9166 -7088.6740 -1557.6569 -805.1952 -128.5258 -53.6756 -2.0621 -13.4388 -5.4707 -0.6898 -1592.9669 -1395.1022 -408.3397 6.4911 -0.4791 -18.1247 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2022-11-25T00:00:00.000 0 Electronic spectrum fenhexamid CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1669.6537879 RMSD=1.031e-09 PG=C01[X(C14H17Cl2N1O2)] 0 1.2458835615 -2.0613638978 -0.5303283173 0 4.2280676421 -1.0125601777 -0.9232981489 0 -1.8783634651 1.888139238 0.8432460741 0 4.5336784876 1.9138291161 -0.3294229224 0 -0.6776765612 0.0052770495 0.3581620915 0 -3.0929848029 -0.209467426 0.8282679203 0 -4.3422579086 0.6370299994 0.4950032356 0 -3.1007416163 -1.4663506045 -0.0747295978 0 -4.4396205896 0.9868863411 -0.9963629465 0 -3.1749308094 -1.1312033458 -1.5710164878 0 -4.4077120426 -0.2693847164 -1.8770661668 0 -3.1179040162 -0.6261728198 2.3143695078 0 -1.8377654592 0.6836719119 0.6587030705 0 0.6225816343 0.5066169534 0.1881140119 0 1.6369971133 -0.3743832793 -0.2292166053 0 0.9710912451 1.8462631075 0.4166375737 0 2.9500055229 0.0737907745 -0.4059024865 0 2.2724032898 2.2844238819 0.2364350546 0 3.2795152478 1.4146572736 -0.1743600942 0 -4.3316029735 1.5466714105 1.0976002077 0 -5.223820034 0.0555951892 0.791806658 0 -3.9848309594 -2.0530305367 0.2024259523 0 -2.2503581959 -2.1255382811 0.1404237159 0 -3.6066087957 1.6464997158 -1.2629009535 0 -5.3568452485 1.554698573 -1.1807133237 0 -3.1985489677 -2.0556844007 -2.1562216845 0 -2.2696371984 -0.5923697929 -1.8750798243 0 -5.312775873 -0.8635219626 -1.694097892 0 -4.4219031532 0.0065559587 -2.9360460105 0 -4.0157178485 -1.2154965046 2.5215336 0 -2.2460534339 -1.2342002644 2.573447729 0 -3.1276853045 0.2536022556 2.9621490488 0 -0.7721626037 -0.9859567164 0.2028709698 0 0.201050034 2.531858414 0.7323168124 0 2.5337525366 3.3200301075 0.4136493833 0 5.1328400673 1.2127808338 -0.6170194397 Gaussian 16 25-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H17Cl2NO2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.0612999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;5;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2459,-2.0614,-.5303;4.2281,-1.0126,-.9233;-1.8784,1.8881,.8432;4.5337,1.9138,-.3294;-.6777,.0053,.3582;-3.093,-.2095,.8283;-4.3423,.637,.495;-3.1007,-1.4664,-.0747;-4.4396,.9869,-.9964;-3.1749,-1.1312,-1.571;-4.4077,-.2694,-1.8771;-3.1179,-.6262,2.3144;-1.8378,.6837,.6587;.6226,.5066,.1881;1.637,-.3744,-.2292;.9711,1.8463,.4166;2.95,.0738,-.4059;2.2724,2.2844,.2364;3.2795,1.4147,-.1744;-4.3316,1.5467,1.0976;-5.2238,.0556,.7918;-3.9848,-2.053,.2024;-2.2504,-2.1255,.1404;-3.6066,1.6465,-1.2629;-5.3568,1.5547,-1.1807;-3.1985,-2.0557,-2.1562;-2.2696,-.5924,-1.8751;-5.3128,-.8635,-1.6941;-4.4219,.0066,-2.936;-4.0157,-1.2155,2.5215;-2.2461,-1.2342,2.5734;-3.1277,.2536,2.9621;-.7722,-.986,.2029;.2011,2.5319,.7323;2.5338,3.32,.4136;5.1328,1.2128,-.617; oldchk=/home/apulgar/almacen/pesticidas/G2-G4/fenhexamid/gaussian/gas/CONF1/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point fenhexamid CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1024 A 910 A 910 1323 1024 79 79 1732.7216764845 36 36 36 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 -0.0429078928 0.000000 3.185567 0.000000 5.219789 6.987363 0.000000 5.162569 3.001640 6.518443 0.000000 2.959815 5.171505 2.285197 5.592277 0.000000 4.909285 7.570386 2.423940 8.000914 2.469986 0.000000 6.289671 8.842127 2.785197 9.005118 3.721155 1.545415 0.000000 4.410755 7.391714 3.686393 8.353134 2.867809 1.547650 2.508021 0.000000 6.467919 8.895614 3.279704 9.045669 4.117101 2.563975 1.534944 2.942852 0.000000 4.635928 7.432227 4.077521 8.380718 3.354042 2.571552 2.959348 1.535155 2.532977 0.000000 6.081779 8.720016 4.295650 9.333278 4.357161 3.008476 2.540194 2.527710 1.534560 1.534975 0.000000 5.403214 8.037107 3.165822 8.484572 3.190640 1.543620 2.530774 2.532585 3.912780 3.918486 4.399890 0.000000 4.296267 6.494171 1.219199 6.563915 1.377081 1.549847 2.510270 2.599159 3.098521 3.170715 3.734042 2.468943 0.000000 2.738465 4.067268 2.931301 4.188648 1.403898 3.837709 4.976025 4.221945 5.221067 4.494229 5.492814 4.449203 2.511197 0.000000 1.757709 2.757293 4.315894 3.692793 2.418030 4.849557 6.107286 4.864404 6.274301 5.052510 6.266174 5.398362 3.739232 1.406899 0.000000 4.030112 4.536099 2.881517 3.640494 2.472061 4.572984 5.449777 5.272065 5.657818 5.477734 6.218406 5.141421 3.049572 1.402973 2.406622 0.000000 2.734666 1.755363 5.307107 2.428911 3.707906 6.174232 7.369259 6.252460 7.469201 6.350145 7.511198 6.686505 4.942478 2.440716 1.398595 2.781067 0.000000 4.530733 4.004960 4.213564 2.360276 3.729919 5.946188 6.821621 6.560169 6.946557 6.678835 7.457397 6.468755 4.431050 2.425870 2.773054 1.384872 2.399717 0.000000 4.042907 2.711465 5.278581 1.358728 4.234300 6.652203 7.690525 7.001272 7.774557 7.077565 8.051625 7.161406 5.235924 2.831117 2.429309 2.421649 1.400040 1.392667 0.000000 6.839329 9.159785 2.489916 8.986902 4.034085 2.165811 1.091185 3.459433 2.170186 3.953532 3.486043 2.770351 2.675187 5.143231 6.408984 5.354627 7.579691 6.700655 7.717800 0.000000 6.934452 9.665440 3.814832 9.995948 4.567056 2.147568 1.096955 2.752211 2.163290 3.345052 2.809720 2.686613 3.446384 5.894767 6.949689 6.459425 8.261130 7.840247 8.665289 1.764333 0.000000 5.281796 8.354731 4.514496 9.411899 3.898481 2.141446 2.729429 1.096641 3.299246 2.156572 2.772095 2.692172 3.508222 5.270697 5.882952 6.309639 7.279106 7.613649 8.058384 3.725512 2.515704 0.000000 3.560580 6.658846 4.091692 7.909513 2.657275 2.203288 3.483325 1.097256 3.971441 2.184620 3.488516 2.779707 2.886262 3.896704 4.279569 5.121449 5.672680 6.317623 6.573551 4.328151 3.744745 1.737095 0.000000 6.150740 8.280585 2.735156 8.197995 3.728284 2.842782 2.156487 3.370088 1.095464 2.827882 2.165543 4.266232 2.783596 4.614199 5.713832 4.880173 6.796841 6.100634 6.975484 2.471345 3.060747 3.997094 4.247000 0.000000 7.556119 9.926109 4.038246 9.933586 5.163668 3.503334 2.163222 3.929369 1.094393 3.482407 2.170954 4.688780 4.065226 6.222998 7.317140 6.532941 8.473322 7.793988 8.695923 2.498379 2.481097 4.100147 4.993977 1.754568 0.000000 4.732498 7.600187 5.127713 8.881530 4.113938 3.510960 3.948136 2.165523 3.484647 1.094389 2.175056 4.694272 4.156875 5.163559 5.470158 6.263441 6.738175 7.381915 7.611594 4.984790 4.153323 2.486255 2.485664 3.830235 4.317954 0.000000 4.040444 6.580472 3.700718 7.413177 2.806936 2.851772 3.380011 2.166988 2.824008 1.096518 2.162334 4.274598 2.869643 3.718800 4.244782 4.658457 5.463234 5.776207 6.141148 4.202859 4.032287 3.064547 2.532436 2.678580 3.823990 1.755906 0.000000 6.767954 9.573089 5.079857 10.321273 5.143027 3.423096 2.825903 2.806929 2.161769 2.158051 1.098006 4.576200 4.472715 6.375615 7.119303 7.161363 8.414960 8.436318 9.018158 3.816453 2.651869 2.602916 3.786365 3.065476 2.472508 2.470782 3.060551 0.000000 6.495196 8.939337 4.928793 9.520221 4.987087 3.997843 3.489404 3.478801 2.173415 2.170885 1.094433 5.446799 4.478669 5.954600 6.646978 6.611308 7.794305 7.750294 8.301898 4.318612 3.813445 3.779277 4.327366 2.480632 2.520328 2.521420 2.473178 1.758728 0.000000 6.141156 8.936893 4.125226 9.540063 4.160887 2.175013 2.765015 2.764180 4.172023 4.178875 4.516245 1.093750 3.438089 5.470315 6.342498 6.218780 7.665080 7.550602 8.210114 3.123610 2.463157 2.465903 3.100702 4.762388 4.814482 4.822352 4.771509 4.424680 5.607457 0.000000 4.744602 7.361426 3.588565 8.018822 2.983890 2.193860 3.495069 2.792352 4.742205 4.248530 5.040904 1.094049 2.740653 4.116956 4.865418 4.948849 6.130775 6.185369 6.715564 3.776359 3.702014 3.052143 2.591160 4.986694 5.616824 4.894063 4.494652 5.268219 6.052133 1.770525 0.000000 6.056779 8.414688 2.953348 8.502194 3.583986 2.183824 2.776511 3.490214 4.234229 4.740201 5.032891 1.092574 2.674830 4.671594 5.769002 5.080961 6.950858 6.380808 7.227583 2.568655 3.023801 3.697476 3.793698 4.474436 4.881118 5.615652 4.985047 5.263385 6.043570 1.772285 1.772546 0.000000 2.401373 5.125550 3.145503 6.069930 1.007764 2.525920 3.932557 2.393767 4.333650 2.990162 4.249333 3.176535 2.032474 2.042867 2.522850 3.332581 3.917679 4.468322 4.724547 4.459188 4.609656 3.385245 1.867514 4.136714 5.421121 3.549223 2.591374 4.922464 4.915128 3.993687 2.802430 3.833877 0.000000 4.876847 5.614342 2.179596 4.503434 2.701067 4.286577 4.928320 5.247745 5.187591 5.488225 5.991371 4.846804 2.752813 2.139030 3.381232 1.078266 3.859326 2.144208 3.398110 4.652845 5.963609 6.230858 5.296327 4.388966 5.958584 6.398943 4.760632 6.915083 6.419169 5.918200 4.853996 4.609022 3.688154 0.000000 5.613297 4.840400 4.658501 2.555242 4.615620 6.655031 7.381370 7.409148 7.487298 7.506094 8.143415 7.150278 5.110832 3.408626 3.855663 2.148001 3.373870 1.082677 2.128935 7.123601 8.424931 8.450226 7.253729 6.581456 8.241354 8.268121 6.604370 9.138529 8.401233 8.240737 6.946387 6.924573 5.432773 2.482794 0.000000 5.082910 2.421686 7.193432 0.966010 6.014245 8.472062 9.557487 8.675465 9.582637 8.684666 9.736872 8.947043 7.106108 4.635659 3.858808 4.334732 2.471161 3.171577 1.916120 9.624297 10.515906 9.719513 8.138164 8.774009 10.510383 9.080972 7.722561 10.704299 9.905856 9.972119 8.403265 9.053549 6.354189 5.280457 3.501147 0.000000 C14H17Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.0612999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;5;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.372,-2.1262,.4087;4.4033,-1.3052,-.1248;-1.6959,2.0906,.1781;4.7689,1.6466,-.5291;-.5309,.1408,.4294;-2.9742,.1245,.7913;-4.1754,.8235,.1154;-2.972,-1.3629,.3637;-4.1787,.6517,-1.4099;-2.9524,-1.5505,-1.1598;-4.1381,-.8281,-1.8142;-3.0947,.233,2.3264;-1.6836,.8939,.4113;.7922,.5406,.1832;1.7995,-.441,.1504;1.1701,1.8749,-.0294;3.1339,-.0935,-.0834;2.4927,2.2119,-.2639;3.4927,1.2431,-.2948;-4.1691,1.8828,.3773;-5.0901,.3861,.534;-3.8884,-1.8118,.7654;-2.1563,-1.9208,.8406;-3.3115,1.1735,-1.8292;-5.0657,1.1347,-1.8314;-2.973,-2.6177,-1.4012;-2.0149,-1.1559,-1.5694;-5.0705,-1.3155,-1.4999;-4.0848,-.9248,-2.9031;-4.021,-.2419,2.6623;-2.2584,-.2622,2.8288;-3.1123,1.2796,2.6395;-.6482,-.8437,.6101;.406,2.6355,-.0112;2.7768,3.2436,-.4283;5.3604,.8828,-.5265; 0.6290948 0.1637269 0.1464034 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= 910 RedAO= T EigKep= 1.20D-06 NBF= 910 NBsUse= 906 1.00D-06 EigRej= 8.99D-07 NBFU= 906 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= 1004 1004 1004 1004 1004 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1669.65826085546 -1669.71431794122 -0.056057085761 -1669.71386637437 0.000451566846 -1669.71477785587 -0.000911481497 -1669.71481841190 -0.000040556033 -1669.71482300489 -0.000004592983 -1669.71482400667 -0.000001001783 -1669.71482405871 -0.000000052036 -1669.71482407427 -0.000000015560 -1669.71482407478 -0.000000000516 -1669.71482407504 -0.000000000253 -1669.71482407510 -0.000000000065 -1669.71482408 12 1.664015228217e+03 -7.396996553004e+03 2.330587732120e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322506022 LenY= 11321456422 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. PT10231.500S 2022-11-25T13:45:09.000 -101.58015 -101.57886 -19.17271 -19.10235 -14.36425 -10.28412 -10.26210 -10.26016 -10.25838 -10.24534 -10.19997 -10.19085 -10.19005 -10.18170 -10.17240 -10.17132 -10.16740 -10.16575 -10.16303 -9.49457 -9.49348 -7.25846 -7.25737 -7.24964 -7.24961 -7.24863 -7.24839 -1.08483 -1.05490 -0.96482 -0.91824 -0.87345 -0.85617 -0.84656 -0.78393 -0.75953 -0.74969 -0.74831 -0.68874 -0.67223 -0.63605 -0.62278 -0.61298 -0.59509 -0.57960 -0.55906 -0.54323 -0.51177 -0.49665 -0.47446 -0.46775 -0.46280 -0.45491 -0.45260 -0.44975 -0.44176 -0.43422 -0.42754 -0.42388 -0.41830 -0.40467 -0.38835 -0.38775 -0.37925 -0.37833 -0.37436 -0.36367 -0.36282 -0.35597 -0.35067 -0.34702 -0.33468 -0.32901 -0.31195 -0.30803 -0.30729 -0.26666 -0.26505 -0.22809 -0.04168 -0.03353 -0.03229 -0.00723 -0.00046 0.00820 0.00981 0.01722 0.01896 0.02386 0.02938 0.03567 0.03732 0.03803 0.04514 0.04892 0.05636 0.05840 0.05987 0.06811 0.07112 0.07380 0.07643 0.08561 0.08698 0.08749 0.08881 0.09204 0.09353 0.10115 0.10557 0.11185 0.11312 0.11606 0.11856 0.12262 0.12604 0.12795 0.13455 0.13585 0.14209 0.14536 0.14980 0.15349 0.15487 0.15931 0.16408 0.16483 0.16687 0.16907 0.17158 0.17621 0.17847 0.18138 0.18265 0.18559 0.18827 0.19281 0.19461 0.19665 0.19771 0.20219 0.20453 0.20563 0.20896 0.21180 0.21848 0.22000 0.22309 0.22625 0.23004 0.23319 0.23373 0.23929 0.24076 0.24419 0.24653 0.24899 0.25137 0.25367 0.25909 0.26247 0.26456 0.26816 0.27027 0.27174 0.27804 0.28179 0.28500 0.28839 0.29170 0.29349 0.29511 0.29831 0.30374 0.30995 0.31129 0.31752 0.31913 0.32431 0.32797 0.32916 0.33257 0.34137 0.34598 0.34980 0.35335 0.35687 0.36284 0.36577 0.36921 0.37581 0.37923 0.38077 0.38722 0.39047 0.39310 0.39749 0.40207 0.40637 0.41074 0.41609 0.41884 0.42327 0.43012 0.43267 0.43492 0.43774 0.44668 0.44761 0.45846 0.46025 0.46128 0.47399 0.47863 0.48250 0.48995 0.49487 0.49580 0.49989 0.50845 0.50997 0.51457 0.51473 0.52338 0.52727 0.53324 0.53763 0.53817 0.54215 0.54920 0.54947 0.55168 0.55474 0.55902 0.56595 0.56824 0.57151 0.57710 0.58034 0.58527 0.58896 0.58919 0.59810 0.60164 0.60491 0.60732 0.60971 0.61306 0.61676 0.62055 0.62732 0.63030 0.63975 0.64752 0.64979 0.65233 0.65657 0.66164 0.66468 0.67171 0.67852 0.68010 0.68612 0.69502 0.69874 0.70299 0.70442 0.70955 0.71089 0.71577 0.71851 0.72303 0.72960 0.73084 0.73798 0.74388 0.74873 0.75930 0.76004 0.76823 0.77932 0.78001 0.78196 0.79278 0.79523 0.79873 0.81145 0.82719 0.83530 0.84707 0.84732 0.85690 0.86211 0.86542 0.87517 0.88222 0.88278 0.88374 0.89730 0.90662 0.90933 0.92222 0.92696 0.93089 0.94084 0.95046 0.95606 0.96523 0.96874 0.97485 0.97732 0.98323 0.99156 0.99687 1.00273 1.01099 1.01775 1.02988 1.03806 1.04797 1.05385 1.06078 1.06829 1.07065 1.07597 1.08268 1.08854 1.08887 1.09746 1.10089 1.11010 1.11584 1.11688 1.12017 1.13095 1.13247 1.13760 1.14325 1.14453 1.15352 1.15628 1.16264 1.16277 1.17056 1.17617 1.17897 1.18756 1.18996 1.19563 1.19642 1.20338 1.21308 1.21504 1.22328 1.23351 1.23631 1.24415 1.24941 1.25369 1.26079 1.26539 1.26577 1.26895 1.27502 1.28420 1.28710 1.29329 1.30134 1.30796 1.30974 1.31559 1.32123 1.32602 1.32982 1.33581 1.33899 1.34390 1.35353 1.35947 1.36125 1.36637 1.37113 1.37357 1.37699 1.38824 1.39081 1.39365 1.40494 1.40765 1.41584 1.41814 1.42770 1.43239 1.43664 1.44264 1.45162 1.45513 1.46219 1.47099 1.47259 1.48076 1.48633 1.49147 1.49936 1.51502 1.51660 1.51934 1.52669 1.53150 1.53316 1.54057 1.54179 1.54677 1.55126 1.55843 1.56175 1.56819 1.57352 1.58193 1.58305 1.58770 1.59326 1.60331 1.60439 1.60915 1.62126 1.62738 1.63508 1.64246 1.64755 1.65727 1.66887 1.67791 1.69192 1.70199 1.71644 1.73194 1.73968 1.74352 1.75187 1.77181 1.78227 1.79140 1.79694 1.80832 1.81723 1.82776 1.84167 1.85551 1.85983 1.86414 1.86741 1.88837 1.91576 1.91630 1.93011 1.93190 1.94786 1.95287 1.96192 1.97159 1.97617 1.98418 1.98937 1.99834 2.00357 2.01526 2.02773 2.03451 2.04160 2.05080 2.05282 2.06719 2.06910 2.08332 2.08512 2.09014 2.09992 2.10819 2.11413 2.13464 2.14458 2.15050 2.16129 2.16979 2.17523 2.18306 2.18946 2.19646 2.20017 2.21427 2.22452 2.23288 2.23594 2.25382 2.25902 2.25995 2.26671 2.27031 2.29551 2.30317 2.32481 2.32944 2.33292 2.35063 2.35529 2.36664 2.37699 2.38697 2.38867 2.40266 2.42293 2.44914 2.46680 2.48629 2.48992 2.51404 2.52988 2.53959 2.56551 2.57971 2.58735 2.59331 2.60857 2.62645 2.63623 2.65510 2.66966 2.69721 2.70648 2.74820 2.76116 2.76854 2.78076 2.78697 2.78937 2.80457 2.80803 2.81185 2.82034 2.83693 2.84064 2.84682 2.85170 2.86792 2.86822 2.87960 2.88585 2.89127 2.89709 2.91078 2.91695 2.91973 2.93166 2.93833 2.94735 2.95565 2.96591 2.97141 2.98532 3.00251 3.00979 3.02296 3.03169 3.04460 3.05128 3.05667 3.06189 3.07061 3.07913 3.09145 3.10473 3.12298 3.12838 3.13782 3.15067 3.15718 3.16121 3.17501 3.17598 3.19312 3.20019 3.21397 3.21837 3.22268 3.22965 3.23407 3.24781 3.26548 3.26845 3.28045 3.28138 3.28582 3.29392 3.30503 3.30843 3.32809 3.33372 3.34666 3.35377 3.35559 3.36436 3.37723 3.38530 3.39472 3.40974 3.41632 3.42510 3.43451 3.43981 3.44828 3.45262 3.46659 3.47062 3.49177 3.49865 3.50865 3.51262 3.52699 3.54422 3.55888 3.56561 3.57807 3.58627 3.59310 3.61773 3.62049 3.63130 3.64614 3.67812 3.69000 3.70377 3.70938 3.72901 3.73234 3.74765 3.76130 3.76947 3.77967 3.78690 3.79037 3.80044 3.81996 3.82405 3.85019 3.86590 3.87012 3.88078 3.90467 3.91404 3.93627 3.93845 3.94793 3.96403 3.96833 3.99048 4.00512 4.01318 4.02300 4.04655 4.05188 4.05829 4.07184 4.07862 4.09400 4.10305 4.10841 4.12084 4.12778 4.15698 4.17136 4.18448 4.19643 4.19814 4.23914 4.24227 4.26115 4.27103 4.28884 4.32522 4.33622 4.34027 4.34943 4.35400 4.35662 4.36365 4.36909 4.37694 4.38257 4.40337 4.41430 4.42169 4.43145 4.43704 4.45759 4.48045 4.48520 4.50173 4.50782 4.51789 4.52520 4.53170 4.54892 4.56077 4.57540 4.59712 4.61195 4.61684 4.62504 4.64497 4.65872 4.66480 4.67316 4.68397 4.69482 4.70386 4.72735 4.74354 4.75201 4.76045 4.77324 4.78445 4.78921 4.80170 4.80380 4.81034 4.83839 4.85013 4.86711 4.89882 4.91526 4.92074 4.94479 5.00657 5.01008 5.02578 5.04151 5.10475 5.12653 5.14763 5.14919 5.16244 5.17464 5.18260 5.20538 5.21093 5.21973 5.23024 5.24653 5.26646 5.28291 5.28508 5.33473 5.34834 5.40720 5.43738 5.45879 5.48979 5.49311 5.54342 5.55526 5.56196 5.56910 5.57948 5.59173 5.61875 5.62503 5.63133 5.65477 5.66522 5.72633 5.74909 5.81096 5.81880 5.83821 5.84441 5.86043 5.89438 5.91179 5.91254 5.92268 5.93033 5.97512 6.06220 6.09967 6.25979 6.34345 6.38674 6.43105 6.57816 6.75674 6.82420 6.94571 7.07797 7.08178 7.10642 7.12792 7.16010 7.17173 7.18884 7.21263 7.22587 7.26950 7.27545 7.29525 7.30559 7.32701 7.33300 7.33711 7.35951 7.37232 7.38022 7.38422 7.39384 7.41564 7.44570 7.48652 7.49059 7.50153 7.51426 7.52775 7.56402 7.58924 7.62422 7.63347 7.63555 7.64774 7.68235 7.73169 7.76465 7.76488 7.79147 7.82896 7.83562 7.83736 7.84785 7.88976 7.90145 7.90474 7.95550 7.98783 8.04604 8.05528 8.09103 8.09420 8.12522 8.16878 8.23157 8.25137 8.27960 8.28936 8.30797 8.38146 8.42053 8.45438 8.47640 8.47881 8.58657 8.60503 8.68451 8.80221 8.84184 8.98048 9.34599 9.99399 10.18866 10.37082 10.63603 10.87363 11.28289 11.39526 14.37525 14.45626 14.47281 14.50126 14.55714 14.70001 14.88044 14.88175 15.10424 15.11878 23.98100 24.24976 24.37634 24.45174 24.47175 24.51646 24.52503 24.53893 24.86330 24.95601 25.12925 25.31395 25.35388 25.74840 25.92205 26.27144 26.97590 27.09370 28.17857 28.72759 36.14772 50.19538 50.49943 216.00918 216.22331 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.413096 -0.275066 -0.761209 -0.667825 -0.635411 -0.541821 -0.023727 -0.283047 -0.203286 -0.162070 -0.523447 -0.164789 0.819184 0.170137 0.453969 0.085895 0.776909 -0.164419 -0.270606 0.142482 0.130149 0.135061 0.134488 0.164162 0.122810 0.120534 0.164282 0.158170 0.129530 0.157098 0.150362 0.163296 0.305747 0.185799 0.143210 0.276544 -0.00000 -0.7718 -2.1770 0.3939 2.3431 -120.4520 -132.7051 -128.6362 3.9360 -1.7419 -0.3131 6.8124 -5.4406 -1.3717 3.9360 -1.7419 -0.3131 43.5259 -14.5178 0.3194 12.4183 -26.3902 -0.4423 1.8299 -2.8460 0.3386 2.5134 -7088.5337 -1554.6325 -804.2045 -115.9414 -53.0009 -1.6294 -13.3731 -5.7270 -1.0161 -1579.5671 -1391.4719 -406.7736 4.5420 -1.1706 -17.8147 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2022-11-25T00:00:00.000 0 Single Point fenhexamid CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1669.7148241 RMSD=3.717e-09 Dipole=-0.2834849,-0.868101,-0.1259839 Quadrupole=4.8104498,-3.3444263,-1.4660235,3.3912064,-0.5522363,-1.3339544 PG=C01 [X(C14H17Cl2N1O2)] 0 1.2458835615 -2.0613638978 -0.5303283173 0 4.2280676421 -1.0125601777 -0.9232981489 0 -1.8783634651 1.888139238 0.8432460741 0 4.5336784876 1.9138291161 -0.3294229224 0 -0.6776765612 0.0052770495 0.3581620915 0 -3.0929848029 -0.209467426 0.8282679203 0 -4.3422579086 0.6370299994 0.4950032356 0 -3.1007416163 -1.4663506045 -0.0747295978 0 -4.4396205896 0.9868863411 -0.9963629465 0 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0.2028709698 0 0.201050034 2.531858414 0.7323168124 0 2.5337525366 3.3200301075 0.4136493833 0 5.1328400673 1.2127808338 -0.6170194397