Gaussian 16 GINC-CIBELES2-322 PAULAPLA Optimization pyrifenox_E CONF45 gas EM64L-G16RevC.01 20-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 76 76 506 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C14H12Cl2N2O)] C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 283.06859999999983 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.036,-2.373,-1.9912;-4.4947,-1.5413,.8574;3.429,-.6346,.6981;2.1288,-1.0033,.8691;-.1287,3.6901,-.7037;1.7093,.4316,-1.1154;1.3441,-.5155,-.0006;-.0942,-.8036,.2082;1.4006,1.8407,-.6825;-.826,-1.609,-.6576;-.7642,-.2346,1.286;2.2454,2.5465,.1666;.2252,2.4708,-1.0787;-2.1777,-1.8448,-.4687;-2.1144,-.4509,1.498;-2.8117,-1.2565,.613;1.8872,3.8231,.5635;.689,4.3494,.1018;4.2383,-1.3097,1.6355;2.7601,.3307,-1.3837;1.125,.1843,-2.0027;-.2104,.3982,1.9661;3.1678,2.097,.5125;-.4649,1.9551,-1.7406;-2.7234,-2.4829,-1.1488;-2.6187,.0042,2.3383;2.5219,4.4029,1.2198;.3769,5.3457,.395;5.254,-.9551,1.4706;4.2106,-2.3917,1.4897;3.9421,-1.0847,2.6625; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2873682/Gau-13419.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2873682/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/gas/CONF45/opt-b3lyp #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 pyrifenox_E CONF45 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7281 1.7243 1.3623 1.4105 1.2689 1.3239 1.3236 1.5077 1.506 1.0892 1.0908 1.4817 1.3906 1.3907 1.3903 1.3913 1.3851 1.3837 1.0815 1.3841 1.0829 1.0864 1.385 1.0805 1.3851 1.0805 1.3877 1.0816 1.0845 1.0884 1.0921 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.5494 113.5828 117.774 108.9989 110.9527 109.2299 110.8039 109.6437 107.1802 126.7664 115.3986 117.4824 122.3908 119.8203 117.7731 121.7395 121.0004 117.2144 119.7356 118.4335 121.8168 121.658 118.686 119.6539 119.0905 120.1277 120.7814 124.2159 116.1013 119.6825 118.7496 120.5012 120.7472 118.9652 120.5781 120.4562 119.1659 119.7973 121.0365 118.5437 121.0996 120.3566 123.1604 116.3785 120.4611 106.1878 111.7725 111.7619 109.0389 109.1745 108.8244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 -175.0932 -178.3783 62.8241 -59.4224 -2.4517 -175.4152 -0.1143 -179.9212 0.0383 -179.9804 -97.1728 75.6616 25.1081 -162.0575 143.0485 -44.1171 78.7566 -98.7135 -43.614 138.9159 -161.7212 20.8087 -113.1359 68.3393 73.2149 -105.3099 2.9516 -178.4373 -178.4949 0.1162 178.3582 -1.1172 -0.234 -179.7093 -177.9622 1.8073 -0.4006 179.3689 177.8791 -2.3205 0.2984 -179.9012 178.7686 -0.7109 0.1401 -179.3394 0.0915 -179.6723 179.5619 -0.2019 0.3384 -179.7321 -179.4295 0.5 179.929 -0.2896 -0.5928 179.1886 179.9569 0.1769 -0.279 179.941 -0.1554 179.864 179.9146 -0.066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 525 A 506 A 814 525 1607.4305734661 31 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= 506 RedAO= T EigKep= 1.09D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.31D-07 NBFU= 504 Berny optimization. local minimum Step number 13 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00551 0.00732 0.01524 0.01583 0.01679 0.01805 0.01910 0.02225 0.02229 0.02253 0.02259 0.02275 0.02278 0.02284 0.02288 0.02289 0.02299 0.02305 0.02366 0.02555 0.02597 0.03083 0.04536 0.06054 0.06573 0.09538 0.10379 0.10780 0.12908 0.15094 0.15767 0.15956 0.15998 0.15999 0.16006 0.16019 0.16029 0.16038 0.16702 0.19718 0.21481 0.22014 0.22456 0.23009 0.23260 0.23528 0.24357 0.24690 0.24922 0.25001 0.25220 0.26288 0.28911 0.30110 0.32060 0.32479 0.32863 0.34559 0.34703 0.34772 0.34881 0.35073 0.35274 0.35442 0.35541 0.35760 0.35812 0.35858 0.35933 0.36079 0.37648 0.43329 0.43384 0.43935 0.44678 0.45689 0.46831 0.47667 0.47949 0.48373 0.48920 0.49963 0.54047 0.58410 0.59924 0.81993 -4.45023597e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 3.32510 3.31615 2.64494 2.69999 2.41694 2.52419 2.52470 2.86815 2.86420 2.05994 2.06019 2.81295 2.64495 2.64488 2.63986 2.64289 2.62873 2.62657 2.04606 2.62793 2.04804 2.05530 2.62791 2.04281 2.62829 2.04437 2.63564 2.04821 2.05277 2.06048 2.06643 2.06661 1.90480 1.96644 2.04872 1.91190 1.90886 1.90454 1.93235 1.91608 1.88979 2.18982 2.01510 2.07218 2.14675 2.08418 2.05175 2.12472 2.10838 2.04942 2.10114 2.05361 2.12786 2.12563 2.06538 2.09214 2.07676 2.08880 2.11756 2.16858 2.02511 2.08950 2.07036 2.10354 2.10922 2.07345 2.11011 2.09960 2.07677 2.08916 2.11724 2.07174 2.11280 2.09864 2.15113 2.02829 2.10377 1.84023 1.93443 1.93275 1.91889 1.92179 1.91470 -3.04564 -3.11818 1.08931 -1.03990 -0.02888 -3.05002 0.00045 -3.14079 -0.00025 3.14085 -1.59411 1.42345 0.52667 -2.73896 2.59098 -0.67465 1.43110 -1.67027 -0.67547 2.50635 -2.76105 0.42077 -2.07639 1.10020 1.17703 -1.92956 0.07903 -3.09966 -3.09695 0.00755 3.09976 -0.03233 -0.00873 -3.14082 -3.10947 0.02093 -0.00681 3.12359 3.10618 -0.03579 0.00313 -3.13884 3.10704 -0.02374 0.00157 -3.12921 0.00075 -3.13404 3.13269 -0.00209 0.00707 -3.13574 -3.12315 0.01724 3.13595 -0.01001 -0.01649 3.12074 -3.13710 0.00889 -0.00227 -3.13947 -0.00356 3.13854 3.13923 -0.00185 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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2.64290 2.62873 2.62658 2.04606 2.62792 2.04804 2.05530 2.62793 2.04281 2.62828 2.04437 2.63565 2.04821 2.05278 2.06048 2.06643 2.06661 1.90478 1.96642 2.04873 1.91188 1.90888 1.90454 1.93236 1.91607 1.88977 2.18986 2.01511 2.07214 2.14672 2.08419 2.05177 2.12474 2.10837 2.04941 2.10113 2.05364 2.12785 2.12562 2.06540 2.09213 2.07676 2.08880 2.11757 2.16857 2.02511 2.08950 2.07037 2.10355 2.10922 2.07345 2.11010 2.09961 2.07676 2.08917 2.11724 2.07174 2.11280 2.09864 2.15113 2.02831 2.10375 1.84024 1.93443 1.93276 1.91888 1.92177 1.91470 -3.04565 -3.11827 1.08922 -1.04001 -0.02879 -3.05002 0.00043 -3.14075 -0.00027 3.14089 -1.59419 1.42346 0.52660 -2.73893 2.59091 -0.67463 1.43095 -1.67039 -0.67564 2.50620 -2.76120 0.42065 -2.07615 1.10044 1.17718 -1.92941 0.07898 -3.09968 -3.09700 0.00753 3.09977 -0.03232 -0.00872 -3.14080 -3.10947 0.02093 -0.00682 3.12357 3.10619 -0.03583 0.00316 -3.13886 3.10708 -0.02372 0.00159 -3.12921 0.00076 -3.13404 3.13270 -0.00210 0.00705 -3.13575 -3.12316 0.01723 3.13595 -0.01000 -0.01647 3.12075 -3.13712 0.00887 -0.00228 -3.13947 -0.00352 3.13852 3.13927 -0.00188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000003 0.000612 0.000165 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.411487e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7596 1.7548 1.3996 1.4288 1.279 1.3357 1.336 1.5178 1.5157 1.0901 1.0902 1.4885 1.3996 1.3996 1.397 1.3986 1.3911 1.3899 1.0827 1.3906 1.0838 1.0876 1.3906 1.081 1.3908 1.0818 1.3947 1.0839 1.0863 1.0904 1.0935 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.1368 112.6687 117.383 109.5439 109.3694 109.1219 110.7157 109.7832 108.2767 125.4673 115.457 118.7271 122.9997 119.4146 117.5567 121.7375 120.8015 117.4228 120.3867 117.6632 121.9175 121.7895 118.3375 119.8708 118.9897 119.6796 121.3275 124.2503 116.03 119.7196 118.6232 120.5242 120.8496 118.8 120.9004 120.2985 118.9901 119.7003 121.3092 118.7021 121.0548 120.2431 123.2508 116.2122 120.5371 105.4376 110.8344 110.7383 109.9445 110.1104 109.7045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 -174.5021 -178.6584 62.4126 -59.5821 -1.6547 -174.7536 0.0256 -179.9538 -0.0146 179.9577 -91.3356 81.5577 30.1761 -156.9307 148.4523 -38.6545 81.9958 -95.6994 -38.7018 143.603 -158.1965 24.1084 -118.9683 63.0369 67.4391 -110.5557 4.5279 -177.5974 -177.4423 0.4324 177.6032 -1.8523 -0.5 -179.9555 -178.1597 1.1991 -0.39 178.9688 177.9709 -2.0504 0.1792 -179.8421 178.0202 -1.3605 0.0902 -179.2905 0.0428 -179.5673 179.4902 -0.1199 0.4048 -179.6644 -178.943 0.9877 179.6767 -0.5735 -0.9447 178.8051 -179.7428 0.5092 -0.1302 -179.8782 -0.2037 179.8252 179.8649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0332730501 0 0 0 0 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4.296029 0.000000 8.005509 9.599304 4.961452 5.420765 3.370938 4.699635 5.271961 6.113224 3.394768 7.301806 6.021271 2.159564 3.798243 8.236028 7.107940 8.130943 1.083866 2.154713 5.760670 4.834513 5.503152 5.299444 2.513301 4.885052 9.184549 7.326266 0.000000 8.191466 8.845191 6.548617 6.564193 2.060824 5.336778 5.995507 6.342595 3.823410 7.301744 6.055578 3.388418 3.251794 7.919403 6.769601 7.660445 2.159823 1.086282 7.595853 5.854967 5.768823 5.537305 4.304720 4.114712 8.783695 6.864539 2.492564 0.000000 6.648978 9.889484 2.014857 3.221008 7.245557 4.588612 4.235170 5.546372 5.090156 6.575885 6.075188 4.568823 6.458401 7.836596 7.414719 8.186517 5.634606 6.876717 1.090359 3.982154 5.546120 5.611698 3.573235 7.085513 8.661564 7.988270 5.695135 7.759732 0.000000 5.688798 8.879736 2.085313 2.593052 7.676278 4.562336 3.752417 4.801250 5.431117 5.645125 5.409102 5.322275 6.707146 6.824565 6.627160 7.238773 6.520893 7.575912 1.093510 4.146188 5.356730 5.163166 4.534085 7.107680 7.574050 7.270762 6.801612 8.534716 1.788314 0.000000 6.433464 8.735111 2.084208 2.569048 6.961166 4.636813 3.788082 4.773367 5.024097 5.935776 4.963309 4.596169 6.235792 7.020857 6.208337 7.121642 5.547099 6.646192 1.093602 4.433347 5.617524 4.380814 3.825165 6.826025 7.934684 6.640093 5.668543 7.488876 1.790203 1.788336 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4581,-1.8872,2.0741;4.7848,1.265,-.7909;-2.467,-2.2653,-.7664;-1.1298,-1.8895,-.9386;-2.0569,3.1507,.7565;-1.5515,-.5844,1.1377;-.7149,-1.1073,-.0156;.6613,-.5713,-.2019;-2.1836,.7368,.7474;1.7026,-.8141,.7012;.9366,.2483,-1.3025;-3.3555,.7952,-.0108;-1.5817,1.9497,1.0973;2.9678,-.2616,.5307;2.1906,.8151,-1.4979;3.1947,.556,-.5711;-3.865,2.0385,-.3694;-3.1808,3.1846,.035;-2.813,-3.2331,-1.7589;-2.3169,-1.3181,1.3909;-.911,-.4439,2.0086;.1399,.4451,-2.0088;-3.8431,-.1231,-.3165;-.6665,1.9478,1.685;3.7591,-.4734,1.2361;2.3856,1.4522,-2.3502;-4.7747,2.1229,-.9525;-3.5507,4.1708,-.231;-3.8646,-3.4633,-1.5856;-2.2097,-4.1382,-1.6466;-2.6785,-2.8227,-2.7636; 0.3910983 0.2011041 0.1650546 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= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 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= 506 RedAO= T EigKep= 1.19D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.09D-07 NBFU= 504 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= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 -9.74363990e-01 -6.08306890e-01 -5.74264554e-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 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.005551781 -0.007349855 -0.011755916 -0.014289011 -0.002356676 0.002012869 0.014844195 0.009337403 -0.007140778 -0.011107698 -0.008875154 0.009121223 -0.010929645 0.005006936 -0.004018575 0.002832895 -0.000510163 -0.005708031 -0.007031914 0.002014560 -0.005301904 0.001715080 0.000203448 0.001459073 0.001381955 -0.000787338 -0.001068287 -0.003079728 0.002551745 0.003378757 0.001561059 0.003305700 0.004006271 0.005298690 -0.001567360 0.002157775 -0.002351416 -0.007079357 -0.005275777 -0.002749692 -0.003012311 -0.003325504 -0.001066043 0.002836749 0.004526735 0.006122268 0.000966504 -0.000988041 0.003338902 0.002184264 0.003152319 0.001709888 0.008008896 0.004999491 0.009685354 -0.005013527 0.007692471 0.001213935 -0.000933935 0.001818289 -0.000964890 -0.000541484 0.000190011 0.000849532 0.000446021 0.000559890 0.000863282 -0.001366481 0.000129248 -0.000641249 -0.000873163 -0.000576228 -0.000236707 -0.000369042 -0.000361274 -0.000953155 0.000223642 0.000677982 0.000977591 0.000902086 0.000922577 -0.000361298 0.001511929 0.000507244 0.001166296 0.001195142 -0.001132690 -0.001366318 -0.001389394 -0.001491189 -0.001983938 0.001330214 0.000831967 0.014844195 0.004610342 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1646.04653642143 -1646.04653793919 -0.000001517752 -1646.04653793606 0.000000003125 -1646.04653796035 -0.000000024288 -1646.04653796163 -0.000000001281 -1646.04653796186 -0.000000000232 -1646.04653796184 0.000000000020 -1646.04653796182 0.000000000017 -1646.04653796180 0.000000000020 -1646.04653796 9 1.640829552963e+03 -7.057263958865e+03 2.179557433159e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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) PT62622.900S 2021-11-20T19:28:50.000 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 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.407293 0.422371 0.103658 -0.233666 -0.027085 -0.812043 -0.368635 0.787575 1.102053 -0.546231 -0.593248 -0.213953 -0.781345 -0.095440 -0.711629 0.332643 -0.173750 -0.151783 -0.226661 0.187849 0.159220 0.135360 0.151284 0.127206 0.161578 0.148697 0.128449 0.132052 0.150174 0.148342 0.149666 -0.00000 -101.57102 -101.56703 -19.18002 -14.37654 -14.31678 -10.26349 -10.25993 -10.23795 -10.22705 -10.21888 -10.21284 -10.21267 -10.21098 -10.20772 -10.20481 -10.20243 -10.19868 -10.19668 -10.19065 -9.48575 -9.48157 -7.25034 -7.24624 -7.24059 -7.24016 -7.23639 -7.23601 -1.10487 -0.95255 -0.93146 -0.90455 -0.88682 -0.84290 -0.82848 -0.78931 -0.77495 -0.76195 -0.72690 -0.69618 -0.64670 -0.64158 -0.63067 -0.62060 -0.58030 -0.53958 -0.53266 -0.51289 -0.50714 -0.50435 -0.49011 -0.48109 -0.47579 -0.46972 -0.45729 -0.44085 -0.43521 -0.43054 -0.41849 -0.41196 -0.40671 -0.39710 -0.39385 -0.38706 -0.38014 -0.37695 -0.36637 -0.33827 -0.33533 -0.32833 -0.30455 -0.29238 -0.28276 -0.27554 -0.26706 -0.26499 -0.25525 -0.05598 -0.04574 -0.04098 -0.03549 -0.01550 -0.00748 -0.00207 0.00537 0.01142 0.01352 0.01905 0.02505 0.02934 0.03576 0.03626 0.04214 0.04764 0.05324 0.05491 0.05926 0.06395 0.06823 0.07189 0.07912 0.07928 0.08854 0.09225 0.09352 0.09581 0.09926 0.10705 0.10954 0.11013 0.11148 0.11916 0.12256 0.12451 0.12812 0.12949 0.13242 0.13505 0.13755 0.14843 0.14898 0.15190 0.15395 0.15918 0.16444 0.16690 0.17185 0.17360 0.17869 0.18167 0.18336 0.18418 0.18855 0.19291 0.19420 0.19845 0.20059 0.20205 0.20623 0.20928 0.21109 0.21133 0.21688 0.22291 0.22581 0.22683 0.23507 0.23576 0.23756 0.24170 0.24568 0.24845 0.25574 0.25664 0.25983 0.26191 0.26685 0.26903 0.27382 0.27554 0.27885 0.28437 0.28743 0.28886 0.29573 0.30068 0.30878 0.31197 0.31676 0.31920 0.32320 0.33217 0.33600 0.34116 0.34547 0.34948 0.35730 0.36221 0.36926 0.37536 0.39058 0.39670 0.39733 0.40495 0.42148 0.42945 0.43837 0.45317 0.46233 0.46740 0.47331 0.48320 0.48537 0.49491 0.50228 0.50635 0.51595 0.51811 0.52432 0.54014 0.54191 0.55398 0.55528 0.55761 0.56785 0.57558 0.58226 0.58906 0.59133 0.59883 0.61081 0.61124 0.62149 0.62864 0.63500 0.64165 0.64343 0.64805 0.65743 0.66288 0.66851 0.67715 0.67976 0.68444 0.68879 0.69412 0.69591 0.70858 0.71943 0.73242 0.73479 0.73932 0.74011 0.74880 0.75244 0.76317 0.76826 0.78060 0.79339 0.80210 0.80964 0.81667 0.82703 0.83005 0.84242 0.84737 0.84894 0.85200 0.85524 0.85895 0.86128 0.86766 0.87270 0.88392 0.88971 0.90083 0.90922 0.91310 0.91875 0.93031 0.93431 0.93942 0.94801 0.96095 0.96543 0.97757 0.99077 0.99608 1.00283 1.00644 1.00812 1.02923 1.03952 1.03976 1.05274 1.05808 1.07075 1.07824 1.09325 1.09663 1.11331 1.12333 1.14233 1.14353 1.16489 1.18685 1.19450 1.20097 1.22882 1.23382 1.24692 1.25580 1.27116 1.29441 1.30083 1.31397 1.32780 1.33613 1.35640 1.38847 1.40016 1.43085 1.45341 1.45843 1.47960 1.50050 1.52069 1.53083 1.53359 1.53825 1.54829 1.55014 1.55780 1.56625 1.57274 1.57562 1.58471 1.59587 1.59975 1.61809 1.62068 1.63928 1.64803 1.65521 1.65927 1.67109 1.67792 1.69698 1.71070 1.71427 1.72908 1.74522 1.75590 1.77271 1.77870 1.78736 1.79504 1.81371 1.82794 1.83298 1.85045 1.85890 1.87688 1.88620 1.90356 1.91757 1.92256 1.93193 1.93767 1.94974 1.95733 1.96843 1.98151 1.98692 2.00072 2.00494 2.00911 2.03663 2.05481 2.07090 2.07422 2.08411 2.10003 2.11689 2.12554 2.14785 2.17040 2.18149 2.19060 2.23978 2.24621 2.26571 2.27388 2.29527 2.30399 2.31630 2.32600 2.34629 2.36841 2.38717 2.40372 2.41556 2.42638 2.42926 2.43765 2.45295 2.46540 2.48439 2.49479 2.50796 2.51885 2.54758 2.55372 2.55947 2.56397 2.58211 2.59064 2.60326 2.63836 2.65292 2.67454 2.68233 2.69429 2.70177 2.71210 2.73165 2.74130 2.74638 2.75410 2.76367 2.77373 2.77750 2.78213 2.79738 2.81118 2.82080 2.82689 2.84904 2.85121 2.86752 2.87813 2.89324 2.91119 2.93168 2.95592 2.97464 2.98135 2.99401 2.99915 3.01439 3.02167 3.04704 3.08062 3.09077 3.12159 3.13375 3.14560 3.15673 3.20525 3.24216 3.27349 3.30660 3.33509 3.34531 3.37167 3.46718 3.49450 3.50270 3.52945 3.55323 3.61414 3.63969 3.68946 3.75602 3.76923 3.77797 3.80253 3.82078 3.85860 3.95522 3.97719 4.00662 4.01997 4.07562 4.08618 4.11688 4.13213 4.23833 4.30016 4.39244 4.43071 4.48287 4.69760 4.81726 5.05031 5.22573 5.47086 5.71869 9.76922 9.80266 23.48222 23.68196 23.86523 23.87111 23.90762 23.92672 23.93635 23.96307 24.01525 24.03234 24.05535 24.08140 24.13358 24.14278 25.82633 25.89823 26.09746 26.27683 26.58645 26.72279 35.55941 35.65611 49.91354 215.76045 215.80100 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 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.440275 0.436424 0.071224 -0.242374 -0.028910 -0.724518 -0.409565 0.700494 1.014595 -0.544612 -0.634251 -0.126578 -0.795361 -0.034934 -0.661687 0.317934 -0.202000 -0.154723 -0.227171 0.185877 0.159329 0.140510 0.155644 0.129811 0.164591 0.151839 0.129729 0.134028 0.151485 0.149953 0.152942 -0.00000 -9.23609682e-01 -6.80721690e-01 -5.72894919e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3476 -1.7302 -1.4562 3.2596 -117.6593 -130.8836 -121.8282 4.1404 7.1162 -3.5087 5.7978 -7.4266 1.6288 4.1404 7.1162 -3.5087 -55.7361 -63.1647 -7.5135 -20.5197 -14.2201 -16.2927 0.9479 -10.4171 -28.2472 -0.9364 -5323.6178 -2518.2050 -1060.7669 14.3996 169.1639 112.5284 -39.0208 22.5061 -23.4208 -1224.5753 -1080.1884 -584.8604 -17.0714 81.3630 64.3226 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1646.046538 4.881E-9 6.799E-6 4.1053705,-5.5314877,1.4261172,3.4623544,2.9495423,4.9100756 C01[X(C14H12Cl2N2O1)] 1.1537806 -0.0544432 0.5571999 -0.000002229 0.000003398 0.000006434 0.000005581 0.000000515 -0.000001673 0.000032951 0.000008403 0.000004498 -0.000030917 -0.000013929 -0.000001252 0.000008906 0.000000545 0.000004629 -0.000004670 -0.000005967 0.000000617 0.000014349 0.000007291 0.000005579 -0.000009172 0.000002164 0.000006266 0.000006550 -0.000002160 0.000002286 0.000004251 -0.000008952 -0.000014880 0.000006428 0.000000932 -0.000001139 -0.000001175 0.000002302 0.000000161 -0.000007720 0.000000727 0.000000715 0.000004839 0.000000812 -0.000000071 -0.000002630 -0.000001403 -0.000002533 -0.000012631 -0.000000243 0.000005202 0.000004198 -0.000002069 0.000002436 -0.000012445 0.000000548 -0.000010595 -0.000011586 0.000005766 -0.000009330 0.000000357 -0.000000063 -0.000001912 0.000001357 0.000000971 -0.000001974 -0.000001174 0.000000589 0.000000228 0.000000484 -0.000000204 0.000000429 0.000000851 -0.000000695 -0.000001896 -0.000000177 -0.000000426 -0.000000364 0.000000450 0.000000531 0.000000247 -0.000000010 0.000000038 0.000000313 0.000000962 0.000000802 0.000001928 0.000001865 -0.000000033 0.000001300 0.000000787 -0.000000957 0.000001560 0.000001367 0.000000768 0.000002790 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.103,-2.3355,-2.1148;-4.5935,-1.7035,.8258;3.3822,-.5066,.7359;2.0693,-.9588,.9116;-.0399,3.767,-.6226;1.6524,.4146,-1.1211;1.2731,-.5228,.0106;-.1624,-.8655,.2051;1.4307,1.8497,-.6868;-.8947,-1.6291,-.7111;-.8394,-.3776,1.3287;2.3731,2.5394,.0798;.2437,2.5184,-1.0029;-2.2482,-1.8949,-.5312;-2.1915,-.626,1.5339;-2.8842,-1.3813,.5937;2.094,3.8419,.4793;.8764,4.4105,.1063;4.2275,-1.1365,1.7003;2.6954,.2506,-1.3922;1.0341,.1927,-1.9911;-.2852,.2153,2.0454;3.2987,2.0501,.3601;-.517,2.0155,-1.5957;-2.7894,-2.4971,-1.2475;-2.7022,-.2359,2.4042;2.8035,4.4097,1.0701;.6265,5.4247,.4045;5.2225,-.726,1.5263;4.2409,-2.2205,1.5567;3.8969,-.9032,2.7163; Gaussian 16 GINC-CIBELES2-322 PAULAPLA Optimization pyrifenox_E CONF45 gas EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] 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 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.103,-2.3355,-2.1148;-4.5935,-1.7035,.8258;3.3822,-.5066,.7359;2.0693,-.9588,.9116;-.0399,3.767,-.6226;1.6524,.4146,-1.1211;1.2731,-.5228,.0106;-.1624,-.8655,.2051;1.4307,1.8497,-.6868;-.8947,-1.6291,-.7111;-.8394,-.3776,1.3287;2.3731,2.5394,.0798;.2437,2.5184,-1.0029;-2.2482,-1.8949,-.5312;-2.1915,-.626,1.5339;-2.8842,-1.3813,.5937;2.094,3.8419,.4793;.8764,4.4105,.1063;4.2275,-1.1365,1.7003;2.6954,.2506,-1.3922;1.0341,.1927,-1.9911;-.2852,.2153,2.0454;3.2987,2.0501,.3601;-.517,2.0155,-1.5957;-2.7894,-2.4971,-1.2475;-2.7022,-.2359,2.4042;2.8035,4.4097,1.0701;.6265,5.4247,.4045;5.2225,-.726,1.5263;4.2409,-2.2205,1.5567;3.8969,-.9032,2.7163; Optimization pyrifenox_E CONF45 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/gas/CONF45/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7596 1.7548 1.3996 1.4288 1.279 1.3357 1.336 1.5178 1.5157 1.0901 1.0902 1.4885 1.3996 1.3996 1.397 1.3986 1.3911 1.3899 1.0827 1.3906 1.0838 1.0876 1.3906 1.081 1.3908 1.0818 1.3947 1.0839 1.0863 1.0904 1.0935 1.0936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.1368 112.6687 117.383 109.5439 109.3694 109.1219 110.7157 109.7832 108.2767 125.4673 115.457 118.7271 122.9997 119.4146 117.5567 121.7375 120.8015 117.4228 120.3867 117.6632 121.9175 121.7895 118.3375 119.8708 118.9897 119.6796 121.3275 124.2503 116.03 119.7196 118.6232 120.5242 120.8496 118.8 120.9004 120.2985 118.9901 119.7003 121.3092 118.7021 121.0548 120.2431 123.2508 116.2122 120.5371 105.4376 110.8344 110.7383 109.9445 110.1104 109.7045 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 -174.5021 -178.6584 62.4126 -59.5821 -1.6547 -174.7536 0.0256 -179.9538 -0.0146 179.9577 -91.3356 81.5577 30.1761 -156.9307 148.4523 -38.6545 81.9958 -95.6994 -38.7018 143.603 -158.1965 24.1084 -118.9683 63.0369 67.4391 -110.5557 4.5279 -177.5974 -177.4423 0.4324 177.6032 -1.8523 -0.5 -179.9555 -178.1597 1.1991 -0.39 178.9688 177.9709 -2.0504 0.1792 -179.8421 178.0202 -1.3605 0.0902 -179.2905 0.0428 -179.5673 179.4902 -0.1199 0.4048 -179.6644 -178.943 0.9877 179.6767 -0.5735 -0.9447 178.8051 -179.7428 0.5092 -0.1302 -179.8782 -0.2037 179.8252 179.8649 -0.1062 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00068 0.00364 0.00493 0.00625 0.01476 0.01504 0.01679 0.01703 0.01742 0.01754 0.01927 0.01999 0.02173 0.02423 0.02431 0.02451 0.02708 0.02762 0.02990 0.03024 0.03344 0.03434 0.03819 0.04968 0.05492 0.06469 0.08061 0.08459 0.08492 0.10983 0.11288 0.11674 0.11974 0.12256 0.12439 0.12957 0.12988 0.13248 0.15679 0.16078 0.16646 0.17612 0.17817 0.18298 0.18472 0.18664 0.18898 0.19374 0.19811 0.20004 0.20944 0.22307 0.22718 0.24469 0.25205 0.25814 0.27710 0.28573 0.29703 0.31413 0.32806 0.32967 0.33392 0.33901 0.34118 0.34582 0.34617 0.34885 0.35104 0.35695 0.35986 0.36096 0.36252 0.36498 0.38908 0.41613 0.41860 0.43410 0.44018 0.46209 0.46272 0.47356 0.48270 0.49675 0.50621 0.54484 0.74281 Angle between quadratic step and forces= 68.00 degrees. 1 2 0.00014422 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 3.32510 3.31615 2.64494 2.69999 2.41694 2.52419 2.52470 2.86815 2.86420 2.05994 2.06019 2.81295 2.64495 2.64488 2.63986 2.64289 2.62873 2.62657 2.04606 2.62793 2.04804 2.05530 2.62791 2.04281 2.62829 2.04437 2.63564 2.04821 2.05277 2.06048 2.06643 2.06661 1.90480 1.96644 2.04872 1.91190 1.90886 1.90454 1.93235 1.91608 1.88979 2.18982 2.01510 2.07218 2.14675 2.08418 2.05175 2.12472 2.10838 2.04942 2.10114 2.05361 2.12786 2.12563 2.06538 2.09214 2.07676 2.08880 2.11756 2.16858 2.02511 2.08950 2.07036 2.10354 2.10922 2.07345 2.11011 2.09960 2.07677 2.08916 2.11724 2.07174 2.11280 2.09864 2.15113 2.02829 2.10377 1.84023 1.93443 1.93275 1.91889 1.92179 1.91470 -3.04564 -3.11818 1.08931 -1.03990 -0.02888 -3.05002 0.00045 -3.14079 -0.00025 3.14085 -1.59411 1.42345 0.52667 -2.73896 2.59098 -0.67465 1.43110 -1.67027 -0.67547 2.50635 -2.76105 0.42077 -2.07639 1.10020 1.17703 -1.92956 0.07903 -3.09966 -3.09695 0.00755 3.09976 -0.03233 -0.00873 -3.14082 -3.10947 0.02093 -0.00681 3.12359 3.10618 -0.03579 0.00313 -3.13884 3.10704 -0.02374 0.00157 -3.12921 0.00075 -3.13404 3.13269 -0.00209 0.00707 -3.13574 -3.12315 0.01724 3.13595 -0.01001 -0.01649 3.12074 -3.13710 0.00889 -0.00227 -3.13947 -0.00356 3.13854 3.13923 -0.00185 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -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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0.00006 -0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00006 -0.00001 0.00006 -0.00001 0.00007 0.00001 0.00003 -0.00000 0.00002 0.00001 0.00003 0.00017 0.00018 0.00010 0.00011 -0.00003 -0.00001 -0.00004 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00004 0.00002 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00002 -0.00002 3.32505 3.31611 2.64507 2.69994 2.41693 2.52419 2.52468 2.86813 2.86421 2.05994 2.06019 2.81298 2.64497 2.64486 2.63986 2.64290 2.62873 2.62658 2.04606 2.62793 2.04804 2.05530 2.62793 2.04282 2.62829 2.04437 2.63565 2.04821 2.05278 2.06049 2.06644 2.06662 1.90478 1.96640 2.04873 1.91188 1.90888 1.90455 1.93236 1.91607 1.88977 2.18986 2.01510 2.07215 2.14672 2.08418 2.05177 2.12474 2.10836 2.04941 2.10114 2.05364 2.12783 2.12562 2.06540 2.09213 2.07676 2.08880 2.11757 2.16857 2.02512 2.08950 2.07039 2.10354 2.10921 2.07346 2.11010 2.09961 2.07677 2.08918 2.11723 2.07174 2.11280 2.09864 2.15113 2.02831 2.10375 1.84024 1.93445 1.93278 1.91887 1.92176 1.91469 -3.04571 -3.11845 1.08904 -1.04020 -0.02882 -3.05004 0.00044 -3.14076 -0.00027 3.14088 -1.59412 1.42351 0.52666 -2.73889 2.59097 -0.67458 1.43111 -1.67024 -0.67548 2.50636 -2.76104 0.42080 -2.07621 1.10038 1.17714 -1.92945 0.07899 -3.09967 -3.09699 0.00753 3.09976 -0.03232 -0.00872 -3.14080 -3.10946 0.02093 -0.00682 3.12358 3.10618 -0.03582 0.00315 -3.13885 3.10707 -0.02372 0.00158 -3.12921 0.00076 -3.13404 3.13270 -0.00210 0.00706 -3.13574 -3.12315 0.01724 3.13595 -0.01000 -0.01648 3.12075 -3.13712 0.00887 -0.00228 -3.13947 -0.00354 3.13852 3.13925 -0.00187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000003 0.000519 0.000144 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.613957e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7596 1.7548 1.3996 1.4288 1.279 1.3357 1.336 1.5178 1.5157 1.0901 1.0902 1.4885 1.3996 1.3996 1.397 1.3986 1.3911 1.3899 1.0827 1.3906 1.0838 1.0876 1.3906 1.081 1.3908 1.0818 1.3947 1.0839 1.0863 1.0904 1.0935 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.1368 112.6687 117.383 109.5439 109.3694 109.1219 110.7157 109.7832 108.2767 125.4673 115.457 118.7271 122.9997 119.4146 117.5567 121.7375 120.8015 117.4228 120.3867 117.6632 121.9175 121.7895 118.3375 119.8708 118.9897 119.6796 121.3275 124.2503 116.03 119.7196 118.6232 120.5242 120.8496 118.8 120.9004 120.2985 118.9901 119.7003 121.3092 118.7021 121.0548 120.2431 123.2508 116.2122 120.5371 105.4376 110.8344 110.7383 109.9445 110.1104 109.7045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 -174.5021 -178.6584 62.4126 -59.5821 -1.6547 -174.7536 0.0256 -179.9538 -0.0146 179.9577 -91.3356 81.5577 30.1761 -156.9307 148.4523 -38.6545 81.9958 -95.6994 -38.7018 143.603 -158.1965 24.1084 -118.9683 63.0369 67.4391 -110.5557 4.5279 -177.5974 -177.4423 0.4324 177.6032 -1.8523 -0.5 -179.9555 -178.1597 1.1991 -0.39 178.9688 177.9709 -2.0504 0.1792 -179.8421 178.0202 -1.3605 0.0902 -179.2905 0.0428 -179.5673 179.4902 -0.1199 0.4048 -179.6644 -178.943 0.9877 179.6767 -0.5735 -0.9447 178.8051 -179.7428 0.5092 -0.1302 -179.8782 -0.2037 179.8252 179.8649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 525 A 506 A 506 814 525 76 76 1590.8634555711 31 31 31 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 -0.0330207905 0.000000 5.404804 0.000000 4.859826 8.065543 0.000000 3.971536 6.704897 1.399641 0.000000 6.282625 7.263571 5.640934 5.397783 0.000000 3.410577 6.876716 2.699893 2.488399 3.788284 0.000000 3.113996 6.039520 2.230394 1.278992 4.530706 1.517759 0.000000 2.747106 4.552230 3.602012 2.342704 4.707429 2.586723 1.488548 0.000000 4.680532 7.155749 3.374098 3.293999 2.417223 1.515672 2.477896 3.271937 0.000000 1.759568 4.006144 4.652511 3.444986 5.464136 3.291341 2.538546 1.399647 4.184545 0.000000 4.029106 4.013022 4.264982 2.995432 4.650222 3.583132 2.494212 1.399610 3.765197 2.393837 0.000000 5.891694 8.191061 3.275186 3.608579 2.797005 2.544855 3.254529 4.247086 1.396954 5.355469 4.515467 0.000000 4.991647 6.675854 4.692950 4.369065 1.335744 2.534587 3.366800 3.615852 1.398559 4.310768 3.872480 2.388940 0.000000 2.702576 2.716382 5.935893 4.647501 6.078037 4.571349 3.817857 2.439841 5.251774 1.391065 2.783261 6.433805 5.090123 0.000000 4.538471 2.726235 5.631782 4.318865 5.345843 4.786231 3.786065 2.437295 4.917411 2.779991 1.389921 5.741963 4.717245 2.424549 0.000000 3.997754 1.754829 6.328776 4.981690 6.006177 5.171780 4.284883 2.797425 5.540544 2.392136 2.393509 6.578443 5.247874 1.390633 1.390831 0.000000 7.050951 8.694514 4.542486 4.820162 2.402821 3.808182 4.465834 5.227371 2.401748 6.346757 5.208695 1.390641 2.715171 7.265480 6.280086 7.216461 0.000000 7.169456 8.235220 5.554603 5.558913 1.336013 4.251577 4.950155 5.378180 2.737514 6.346829 5.231111 2.396265 2.282700 7.066001 6.067649 6.922764 1.394718 0.000000 5.894534 8.882440 1.428772 2.304676 6.903024 4.122818 3.458377 4.645462 4.736870 5.682854 5.136944 4.424636 6.044510 6.891326 6.441455 7.201514 5.552210 6.673912 0.000000 3.878270 7.865578 2.360948 2.676248 4.521047 1.090074 2.142263 3.458931 2.157403 4.109290 4.504835 2.740332 3.362342 5.457506 5.763063 6.143261 4.094088 4.781168 3.719550 0.000000 2.774876 6.572719 3.666016 3.289924 3.975188 1.090206 2.139208 2.715650 2.145776 2.945774 3.854447 3.404245 2.647643 4.154872 4.847741 4.950946 4.532432 4.713172 5.058824 1.766974 0.000000 4.883362 4.871432 3.960531 2.864964 4.448915 3.717693 2.667086 2.137714 3.616703 3.372234 1.082729 4.041296 3.856911 3.865960 2.145510 3.378074 4.611440 4.765438 4.723529 4.550055 4.246736 0.000000 6.076994 8.751780 2.585546 3.296854 3.880669 2.752982 3.293175 4.528083 2.150663 5.680560 4.894490 1.083777 3.377815 6.864843 6.219437 7.075130 2.162330 3.391673 3.579631 2.583181 3.755887 4.364775 0.000000 4.401408 6.026058 5.196256 4.671422 2.059663 2.737586 3.496812 3.415977 2.155707 3.769449 3.792554 3.381479 1.087620 4.407060 4.424515 4.683569 3.802421 3.251778 6.580985 3.670958 2.425852 4.068447 4.287814 0.000000 2.827628 2.860640 6.781246 5.534945 6.869478 5.312678 4.688821 3.416714 6.084328 2.152016 3.864192 7.333530 5.866424 1.081011 3.405170 2.155035 8.186139 7.936404 7.731664 6.136344 4.733638 4.946889 7.767043 5.064537 0.000000 5.620131 2.867478 6.314754 5.051517 5.680905 5.640406 4.649116 3.418049 5.566427 3.861810 2.155611 6.234149 5.279465 3.402265 1.081836 2.150112 6.583117 6.298913 7.023378 6.616965 5.784688 2.484768 6.739066 5.083689 4.296029 0.000000 8.005509 9.599304 4.961452 5.420765 3.370938 4.699635 5.271961 6.113224 3.394768 7.301806 6.021271 2.159564 3.798243 8.236028 7.107940 8.130943 1.083866 2.154713 5.760670 4.834513 5.503152 5.299444 2.513301 4.885052 9.184549 7.326266 0.000000 8.191466 8.845191 6.548617 6.564193 2.060824 5.336778 5.995507 6.342595 3.823410 7.301744 6.055578 3.388418 3.251794 7.919403 6.769601 7.660445 2.159823 1.086282 7.595853 5.854967 5.768823 5.537305 4.304720 4.114712 8.783695 6.864539 2.492564 0.000000 6.648978 9.889484 2.014857 3.221008 7.245557 4.588612 4.235170 5.546372 5.090156 6.575885 6.075188 4.568823 6.458401 7.836596 7.414719 8.186517 5.634606 6.876717 1.090359 3.982154 5.546120 5.611698 3.573235 7.085513 8.661564 7.988270 5.695135 7.759732 0.000000 5.688798 8.879736 2.085313 2.593052 7.676278 4.562336 3.752417 4.801250 5.431117 5.645125 5.409102 5.322275 6.707146 6.824565 6.627160 7.238773 6.520893 7.575912 1.093510 4.146188 5.356730 5.163166 4.534085 7.107680 7.574050 7.270762 6.801612 8.534716 1.788314 0.000000 6.433464 8.735111 2.084208 2.569048 6.961166 4.636813 3.788082 4.773367 5.024097 5.935776 4.963309 4.596169 6.235792 7.020857 6.208337 7.121642 5.547099 6.646192 1.093602 4.433347 5.617524 4.380814 3.825165 6.826025 7.934684 6.640093 5.668543 7.488876 1.790203 1.788336 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4581,-1.8872,2.0741;4.7848,1.265,-.7909;-2.467,-2.2653,-.7664;-1.1298,-1.8895,-.9386;-2.0569,3.1507,.7565;-1.5515,-.5844,1.1377;-.7149,-1.1073,-.0156;.6613,-.5713,-.2019;-2.1836,.7368,.7474;1.7026,-.8141,.7012;.9366,.2483,-1.3025;-3.3555,.7952,-.0108;-1.5817,1.9497,1.0973;2.9678,-.2616,.5307;2.1906,.8151,-1.4979;3.1947,.556,-.5711;-3.865,2.0385,-.3694;-3.1808,3.1846,.035;-2.813,-3.2331,-1.7589;-2.3169,-1.3181,1.3909;-.911,-.4439,2.0086;.1399,.4451,-2.0088;-3.8431,-.1231,-.3165;-.6665,1.9478,1.685;3.7591,-.4734,1.2361;2.3856,1.4522,-2.3502;-4.7747,2.1229,-.9525;-3.5507,4.1708,-.231;-3.8646,-3.4633,-1.5856;-2.2097,-4.1382,-1.6466;-2.6785,-2.8227,-2.7636; 0.3910983 0.2011041 0.1650546 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= 506 RedAO= T EigKep= 1.19D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.09D-07 NBFU= 504 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= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.04653796180 -1646.04653796 1 1.640829552803e+03 -7.057263957853e+03 2.179557432308e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9561 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.08% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.39D-14 1.04D-09 XBig12= 2.56D+02 5.44D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.39D-14 1.04D-09 XBig12= 5.53D+01 1.11D+00. 93 vectors produced by pass 2 Test12= 3.39D-14 1.04D-09 XBig12= 6.27D-01 6.48D-02. 93 vectors produced by pass 3 Test12= 3.39D-14 1.04D-09 XBig12= 4.01D-03 6.35D-03. 93 vectors produced by pass 4 Test12= 3.39D-14 1.04D-09 XBig12= 1.21D-05 3.80D-04. 90 vectors produced by pass 5 Test12= 3.39D-14 1.04D-09 XBig12= 2.23D-08 1.41D-05. 49 vectors produced by pass 6 Test12= 3.39D-14 1.04D-09 XBig12= 3.54D-11 5.14D-07. 3 vectors produced by pass 7 Test12= 3.39D-14 1.04D-09 XBig12= 4.83D-14 2.40D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 607 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.713 21.151 205.716 18.182 -12.448 170.787 354.153 41.255 314.387 41.775 -30.837 286.945 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT49848.800S 2021-11-20T20:03:29.000 -101.57102 -101.56703 -19.18002 -14.37654 -14.31678 -10.26349 -10.25993 -10.23795 -10.22705 -10.21888 -10.21284 -10.21267 -10.21098 -10.20772 -10.20481 -10.20243 -10.19868 -10.19668 -10.19065 -9.48575 -9.48157 -7.25034 -7.24624 -7.24059 -7.24016 -7.23639 -7.23601 -1.10487 -0.95255 -0.93146 -0.90455 -0.88682 -0.84290 -0.82848 -0.78931 -0.77495 -0.76195 -0.72690 -0.69618 -0.64670 -0.64158 -0.63067 -0.62060 -0.58030 -0.53958 -0.53266 -0.51289 -0.50714 -0.50435 -0.49011 -0.48109 -0.47579 -0.46972 -0.45729 -0.44085 -0.43521 -0.43054 -0.41849 -0.41196 -0.40671 -0.39710 -0.39385 -0.38706 -0.38014 -0.37695 -0.36637 -0.33827 -0.33533 -0.32833 -0.30455 -0.29238 -0.28276 -0.27554 -0.26706 -0.26499 -0.25525 -0.05598 -0.04574 -0.04098 -0.03549 -0.01550 -0.00748 -0.00207 0.00537 0.01142 0.01352 0.01905 0.02505 0.02934 0.03576 0.03626 0.04214 0.04764 0.05324 0.05491 0.05926 0.06395 0.06823 0.07189 0.07912 0.07928 0.08854 0.09225 0.09352 0.09581 0.09926 0.10705 0.10954 0.11013 0.11148 0.11916 0.12256 0.12451 0.12812 0.12949 0.13242 0.13505 0.13755 0.14843 0.14898 0.15190 0.15395 0.15918 0.16444 0.16690 0.17185 0.17360 0.17869 0.18167 0.18336 0.18418 0.18855 0.19291 0.19420 0.19845 0.20059 0.20205 0.20623 0.20928 0.21109 0.21133 0.21688 0.22291 0.22581 0.22683 0.23507 0.23576 0.23756 0.24170 0.24568 0.24845 0.25574 0.25664 0.25983 0.26191 0.26685 0.26903 0.27382 0.27554 0.27885 0.28437 0.28743 0.28886 0.29573 0.30068 0.30878 0.31197 0.31676 0.31920 0.32320 0.33217 0.33600 0.34116 0.34547 0.34948 0.35730 0.36221 0.36926 0.37536 0.39058 0.39670 0.39733 0.40495 0.42148 0.42945 0.43837 0.45317 0.46233 0.46740 0.47331 0.48320 0.48537 0.49491 0.50228 0.50635 0.51595 0.51811 0.52432 0.54014 0.54191 0.55398 0.55528 0.55761 0.56785 0.57558 0.58226 0.58906 0.59133 0.59883 0.61081 0.61124 0.62149 0.62864 0.63500 0.64165 0.64343 0.64805 0.65743 0.66288 0.66851 0.67715 0.67976 0.68444 0.68879 0.69412 0.69591 0.70858 0.71943 0.73242 0.73479 0.73932 0.74011 0.74880 0.75244 0.76317 0.76826 0.78060 0.79339 0.80210 0.80964 0.81667 0.82703 0.83005 0.84242 0.84737 0.84894 0.85200 0.85524 0.85895 0.86128 0.86766 0.87270 0.88392 0.88971 0.90083 0.90922 0.91310 0.91875 0.93031 0.93431 0.93942 0.94801 0.96095 0.96543 0.97757 0.99077 0.99608 1.00283 1.00644 1.00812 1.02923 1.03952 1.03976 1.05274 1.05808 1.07075 1.07824 1.09325 1.09663 1.11331 1.12333 1.14233 1.14353 1.16489 1.18685 1.19450 1.20097 1.22882 1.23382 1.24692 1.25580 1.27116 1.29441 1.30083 1.31397 1.32780 1.33613 1.35640 1.38847 1.40016 1.43085 1.45341 1.45843 1.47960 1.50050 1.52069 1.53083 1.53359 1.53825 1.54829 1.55014 1.55780 1.56625 1.57274 1.57562 1.58471 1.59587 1.59975 1.61809 1.62068 1.63928 1.64803 1.65521 1.65927 1.67109 1.67792 1.69698 1.71070 1.71427 1.72908 1.74522 1.75590 1.77271 1.77870 1.78736 1.79504 1.81371 1.82794 1.83298 1.85045 1.85890 1.87688 1.88620 1.90356 1.91757 1.92256 1.93193 1.93767 1.94974 1.95733 1.96843 1.98151 1.98692 2.00072 2.00494 2.00911 2.03663 2.05481 2.07090 2.07422 2.08411 2.10003 2.11689 2.12554 2.14785 2.17040 2.18149 2.19060 2.23978 2.24621 2.26571 2.27388 2.29527 2.30399 2.31630 2.32600 2.34629 2.36841 2.38717 2.40372 2.41556 2.42638 2.42926 2.43765 2.45295 2.46540 2.48439 2.49479 2.50796 2.51885 2.54758 2.55372 2.55947 2.56397 2.58211 2.59064 2.60326 2.63836 2.65292 2.67454 2.68233 2.69429 2.70177 2.71210 2.73165 2.74130 2.74638 2.75410 2.76367 2.77373 2.77750 2.78213 2.79738 2.81118 2.82080 2.82689 2.84904 2.85121 2.86752 2.87813 2.89324 2.91119 2.93168 2.95592 2.97464 2.98135 2.99401 2.99915 3.01439 3.02167 3.04704 3.08062 3.09077 3.12159 3.13375 3.14560 3.15673 3.20525 3.24216 3.27349 3.30660 3.33509 3.34531 3.37167 3.46718 3.49450 3.50270 3.52945 3.55323 3.61414 3.63969 3.68946 3.75602 3.76923 3.77797 3.80253 3.82078 3.85860 3.95522 3.97719 4.00662 4.01997 4.07562 4.08618 4.11688 4.13213 4.23833 4.30016 4.39244 4.43071 4.48287 4.69760 4.81726 5.05031 5.22573 5.47086 5.71869 9.76922 9.80266 23.48222 23.68196 23.86523 23.87111 23.90762 23.92672 23.93635 23.96307 24.01525 24.03234 24.05535 24.08140 24.13358 24.14278 25.82633 25.89823 26.09746 26.27683 26.58645 26.72279 35.55941 35.65611 49.91354 215.76045 215.80100 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 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.440275 0.436424 0.071224 -0.242374 -0.028910 -0.724518 -0.409565 0.700494 1.014594 -0.544612 -0.634251 -0.126578 -0.795361 -0.034933 -0.661687 0.317934 -0.202000 -0.154723 -0.227171 0.185877 0.159329 0.140509 0.155644 0.129811 0.164591 0.151839 0.129729 0.134028 0.151485 0.149953 0.152942 -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 N N C C C C C C C C C C C C C C 0.440275 0.436424 0.071224 -0.242374 -0.028910 -0.379312 -0.409565 0.700494 1.014594 -0.544612 -0.493741 0.029066 -0.665550 0.129657 -0.509848 0.317934 -0.072271 -0.020695 0.227210 0.00000 -9.23608527e-01 -6.80721481e-01 -5.72894107e-01 2.49713414e+02 2.11507838e+01 2.05715998e+02 1.81822905e+01 -1.24480075e+01 1.70786985e+02 -2.1761 -0.7069 -0.0019 0.0012 0.0019 2.8356 13.8832 24.6849 31.3536 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8120 24.6807 31.3499 57.0409 63.8772 102.7137 113.6943 144.5668 170.5364 172.5801 187.9297 201.4031 245.4250 293.1609 312.6223 334.3277 399.6549 403.1429 411.1339 435.2604 447.0460 473.3252 511.1633 527.1049 551.3231 588.8175 639.3109 676.8329 697.4089 730.6941 733.8536 756.7353 807.2371 832.7701 833.4523 859.0605 882.5351 899.2118 946.7362 956.0709 972.9280 976.7225 1008.0228 1040.0549 1046.7956 1064.2257 1067.4368 1099.9601 1117.2062 1144.8944 1169.6697 1171.6809 1190.9756 1211.9792 1215.6259 1241.7211 1279.2387 1290.5691 1298.9998 1326.8081 1342.2924 1375.2084 1408.9445 1456.8938 1461.8609 1477.5328 1493.3220 1501.9927 1504.2527 1508.8402 1586.1916 1609.2833 1623.6994 1627.9353 1680.0306 3018.3213 3074.5531 3087.3802 3123.6666 3126.7824 3134.2719 3147.7812 3176.2415 3191.6790 3191.8768 3208.8667 3214.8791 5.0359 8.7651 6.2469 3.6888 5.6768 2.6280 4.8288 4.6680 3.2070 2.8989 3.2747 8.9304 5.2887 7.4934 6.1967 4.4485 7.6912 3.0772 2.9907 3.4862 4.8955 4.3664 7.3475 5.3118 5.6584 3.6776 7.6276 6.7558 5.6897 2.1851 3.8941 3.6497 2.4465 2.2531 2.2531 2.9288 1.4154 5.5613 1.3846 2.0522 1.4143 1.4691 1.3846 4.7913 4.8474 2.6935 7.1365 3.0198 2.7352 1.5238 1.4164 1.2688 1.3884 1.6139 2.0995 1.5622 1.6034 3.2904 10.7648 1.4209 2.6590 1.2186 3.0065 2.2524 1.1399 1.0476 1.1253 2.5752 1.0764 2.0265 7.5858 5.2154 6.4709 5.5754 10.1331 1.0302 1.0583 1.1075 1.1053 1.1036 1.0902 1.0896 1.0905 1.0895 1.0959 1.0952 1.0929 0.0006 0.0031 0.0036 0.0071 0.0136 0.0163 0.0368 0.0575 0.0550 0.0509 0.0681 0.2134 0.1877 0.3794 0.3568 0.2930 0.7238 0.2947 0.2978 0.3891 0.5764 0.5764 1.1311 0.8695 1.0133 0.7512 1.8368 1.8234 1.6305 0.6874 1.2356 1.2314 0.9393 0.9206 0.9221 1.2734 0.6495 2.6494 0.7312 1.1052 0.7888 0.8257 0.8289 3.0537 3.1296 1.7973 4.7909 2.1527 2.0114 1.1768 1.1417 1.0263 1.1603 1.3967 1.8280 1.4191 1.5460 3.2290 10.7022 1.4738 2.8227 1.3579 3.5164 2.8168 1.4353 1.3475 1.4785 3.4229 1.4351 2.7182 11.2451 7.9580 10.0514 8.7056 16.8510 5.5299 5.8941 6.2200 6.3544 6.3572 6.3102 6.3608 6.4819 6.5391 6.5782 6.6446 6.6555 0.7621 1.0236 0.2179 0.6680 0.4669 3.4803 0.1688 1.1727 0.4581 0.4199 3.5217 0.1079 0.0512 0.1504 0.6156 3.7048 3.7722 1.7447 2.6653 10.6525 3.3833 1.4189 26.1050 3.5679 0.1978 12.2753 3.0436 1.0899 1.4893 29.6306 14.6071 12.4328 44.4891 17.4690 24.9358 7.7533 14.4851 116.5622 1.1421 4.6106 0.7449 1.3223 0.5126 32.1452 10.0606 6.1915 244.1510 15.4112 48.7575 12.6344 4.0804 1.1028 7.6902 4.2449 6.1176 2.0616 3.2036 0.8206 1.3298 4.1266 28.0651 6.8466 21.9980 33.2417 2.4398 8.1153 8.2449 52.4309 30.1818 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1646.046538 4.993E-9 6.8E-6 0.2318257 0.2492615 -1645.7972764 -1645.7963322 -1645.8637087 4.1053674,-5.5314877,1.4261203,3.4623473,2.9495413,4.9100694 C01 [X(C14H12Cl2N2O1)] 1.1537795 -0.0544436 0.5571991 -0.2267439 0.0904835 0.2424222 0.1048658 -0.197927 -0.2407413 0.2456326 -0.2357877 -0.5085334 -0.9061365 -0.1898633 0.1290539 -0.1592012 -0.0964428 0.0134832 0.1187853 0.0124339 -0.0931304 -1.6965638 0.2825145 -0.600358 -0.3015554 -0.3724699 -0.0086033 -0.0783976 0.0959838 -0.3663036 0.7824733 -0.1620811 0.3544475 0.4646933 -0.2886669 0.2163624 -0.1551611 0.3016868 -0.2898489 -0.4002428 0.0764811 -0.0621382 0.0369743 -0.4488247 0.0105524 -0.0451448 -0.0237291 -0.2979139 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EmpiricalDispersion=gd3 geom=checkguess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.103,-2.3355,-2.1148;-4.5935,-1.7035,.8258;3.3822,-.5066,.7359;2.0693,-.9588,.9116;-.0399,3.767,-.6226;1.6524,.4146,-1.1211;1.2731,-.5228,.0106;-.1624,-.8655,.2051;1.4307,1.8497,-.6868;-.8947,-1.6291,-.7111;-.8394,-.3776,1.3287;2.3731,2.5394,.0798;.2437,2.5184,-1.0029;-2.2482,-1.8949,-.5312;-2.1915,-.626,1.5339;-2.8842,-1.3813,.5937;2.094,3.8419,.4793;.8764,4.4105,.1063;4.2275,-1.1365,1.7003;2.6954,.2506,-1.3922;1.0341,.1927,-1.9911;-.2852,.2153,2.0454;3.2987,2.0501,.3601;-.517,2.0155,-1.5957;-2.7894,-2.4971,-1.2475;-2.7022,-.2359,2.4042;2.8035,4.4097,1.0701;.6265,5.4247,.4045;5.2225,-.726,1.5263;4.2409,-2.2205,1.5567;3.8969,-.9032,2.7163; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/gas/CONF45/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrifenox_E CONF45 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 525 A 506 A 506 814 525 76 76 1590.8634555711 31 31 31 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 -0.0330207905 0.000000 5.404804 0.000000 4.859826 8.065543 0.000000 3.971536 6.704897 1.399641 0.000000 6.282625 7.263571 5.640934 5.397783 0.000000 3.410577 6.876716 2.699893 2.488399 3.788284 0.000000 3.113996 6.039520 2.230394 1.278992 4.530706 1.517759 0.000000 2.747106 4.552230 3.602012 2.342704 4.707429 2.586723 1.488548 0.000000 4.680532 7.155749 3.374098 3.293999 2.417223 1.515672 2.477896 3.271937 0.000000 1.759568 4.006144 4.652511 3.444986 5.464136 3.291341 2.538546 1.399647 4.184545 0.000000 4.029106 4.013022 4.264982 2.995432 4.650222 3.583132 2.494212 1.399610 3.765197 2.393837 0.000000 5.891694 8.191061 3.275186 3.608579 2.797005 2.544855 3.254529 4.247086 1.396954 5.355469 4.515467 0.000000 4.991647 6.675854 4.692950 4.369065 1.335744 2.534587 3.366800 3.615852 1.398559 4.310768 3.872480 2.388940 0.000000 2.702576 2.716382 5.935893 4.647501 6.078037 4.571349 3.817857 2.439841 5.251774 1.391065 2.783261 6.433805 5.090123 0.000000 4.538471 2.726235 5.631782 4.318865 5.345843 4.786231 3.786065 2.437295 4.917411 2.779991 1.389921 5.741963 4.717245 2.424549 0.000000 3.997754 1.754829 6.328776 4.981690 6.006177 5.171780 4.284883 2.797425 5.540544 2.392136 2.393509 6.578443 5.247874 1.390633 1.390831 0.000000 7.050951 8.694514 4.542486 4.820162 2.402821 3.808182 4.465834 5.227371 2.401748 6.346757 5.208695 1.390641 2.715171 7.265480 6.280086 7.216461 0.000000 7.169456 8.235220 5.554603 5.558913 1.336013 4.251577 4.950155 5.378180 2.737514 6.346829 5.231111 2.396265 2.282700 7.066001 6.067649 6.922764 1.394718 0.000000 5.894534 8.882440 1.428772 2.304676 6.903024 4.122818 3.458377 4.645462 4.736870 5.682854 5.136944 4.424636 6.044510 6.891326 6.441455 7.201514 5.552210 6.673912 0.000000 3.878270 7.865578 2.360948 2.676248 4.521047 1.090074 2.142263 3.458931 2.157403 4.109290 4.504835 2.740332 3.362342 5.457506 5.763063 6.143261 4.094088 4.781168 3.719550 0.000000 2.774876 6.572719 3.666016 3.289924 3.975188 1.090206 2.139208 2.715650 2.145776 2.945774 3.854447 3.404245 2.647643 4.154872 4.847741 4.950946 4.532432 4.713172 5.058824 1.766974 0.000000 4.883362 4.871432 3.960531 2.864964 4.448915 3.717693 2.667086 2.137714 3.616703 3.372234 1.082729 4.041296 3.856911 3.865960 2.145510 3.378074 4.611440 4.765438 4.723529 4.550055 4.246736 0.000000 6.076994 8.751780 2.585546 3.296854 3.880669 2.752982 3.293175 4.528083 2.150663 5.680560 4.894490 1.083777 3.377815 6.864843 6.219437 7.075130 2.162330 3.391673 3.579631 2.583181 3.755887 4.364775 0.000000 4.401408 6.026058 5.196256 4.671422 2.059663 2.737586 3.496812 3.415977 2.155707 3.769449 3.792554 3.381479 1.087620 4.407060 4.424515 4.683569 3.802421 3.251778 6.580985 3.670958 2.425852 4.068447 4.287814 0.000000 2.827628 2.860640 6.781246 5.534945 6.869478 5.312678 4.688821 3.416714 6.084328 2.152016 3.864192 7.333530 5.866424 1.081011 3.405170 2.155035 8.186139 7.936404 7.731664 6.136344 4.733638 4.946889 7.767043 5.064537 0.000000 5.620131 2.867478 6.314754 5.051517 5.680905 5.640406 4.649116 3.418049 5.566427 3.861810 2.155611 6.234149 5.279465 3.402265 1.081836 2.150112 6.583117 6.298913 7.023378 6.616965 5.784688 2.484768 6.739066 5.083689 4.296029 0.000000 8.005509 9.599304 4.961452 5.420765 3.370938 4.699635 5.271961 6.113224 3.394768 7.301806 6.021271 2.159564 3.798243 8.236028 7.107940 8.130943 1.083866 2.154713 5.760670 4.834513 5.503152 5.299444 2.513301 4.885052 9.184549 7.326266 0.000000 8.191466 8.845191 6.548617 6.564193 2.060824 5.336778 5.995507 6.342595 3.823410 7.301744 6.055578 3.388418 3.251794 7.919403 6.769601 7.660445 2.159823 1.086282 7.595853 5.854967 5.768823 5.537305 4.304720 4.114712 8.783695 6.864539 2.492564 0.000000 6.648978 9.889484 2.014857 3.221008 7.245557 4.588612 4.235170 5.546372 5.090156 6.575885 6.075188 4.568823 6.458401 7.836596 7.414719 8.186517 5.634606 6.876717 1.090359 3.982154 5.546120 5.611698 3.573235 7.085513 8.661564 7.988270 5.695135 7.759732 0.000000 5.688798 8.879736 2.085313 2.593052 7.676278 4.562336 3.752417 4.801250 5.431117 5.645125 5.409102 5.322275 6.707146 6.824565 6.627160 7.238773 6.520893 7.575912 1.093510 4.146188 5.356730 5.163166 4.534085 7.107680 7.574050 7.270762 6.801612 8.534716 1.788314 0.000000 6.433464 8.735111 2.084208 2.569048 6.961166 4.636813 3.788082 4.773367 5.024097 5.935776 4.963309 4.596169 6.235792 7.020857 6.208337 7.121642 5.547099 6.646192 1.093602 4.433347 5.617524 4.380814 3.825165 6.826025 7.934684 6.640093 5.668543 7.488876 1.790203 1.788336 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4581,-1.8872,2.0741;4.7848,1.265,-.7909;-2.467,-2.2653,-.7664;-1.1298,-1.8895,-.9386;-2.0569,3.1507,.7565;-1.5515,-.5844,1.1377;-.7149,-1.1073,-.0156;.6613,-.5713,-.2019;-2.1836,.7368,.7474;1.7026,-.8141,.7012;.9366,.2483,-1.3025;-3.3555,.7952,-.0108;-1.5817,1.9497,1.0973;2.9678,-.2616,.5307;2.1906,.8151,-1.4979;3.1947,.556,-.5711;-3.865,2.0385,-.3694;-3.1808,3.1846,.035;-2.813,-3.2331,-1.7589;-2.3169,-1.3181,1.3909;-.911,-.4439,2.0086;.1399,.4451,-2.0088;-3.8431,-.1231,-.3165;-.6665,1.9478,1.685;3.7591,-.4734,1.2361;2.3856,1.4522,-2.3502;-4.7747,2.1229,-.9525;-3.5507,4.1708,-.231;-3.8646,-3.4633,-1.5856;-2.2097,-4.1382,-1.6466;-2.6785,-2.8227,-2.7636; 0.3910983 0.2011041 0.1650546 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= 506 RedAO= T EigKep= 1.19D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.09D-07 NBFU= 504 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= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.04653796192 -1646.04653796182 0.000000000106 -1646.04653796 2 1.640829552917e+03 -7.057263958932e+03 2.179557433272e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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. PT695.200S 2021-11-20T20:03:58.000 -101.57102 -101.56703 -19.18002 -14.37654 -14.31678 -10.26349 -10.25993 -10.23795 -10.22705 -10.21888 -10.21284 -10.21267 -10.21098 -10.20772 -10.20481 -10.20243 -10.19868 -10.19668 -10.19065 -9.48575 -9.48157 -7.25034 -7.24624 -7.24059 -7.24016 -7.23639 -7.23601 -1.10487 -0.95255 -0.93146 -0.90455 -0.88682 -0.84290 -0.82848 -0.78931 -0.77495 -0.76195 -0.72690 -0.69618 -0.64670 -0.64158 -0.63067 -0.62060 -0.58030 -0.53958 -0.53266 -0.51289 -0.50714 -0.50435 -0.49011 -0.48109 -0.47579 -0.46972 -0.45729 -0.44085 -0.43521 -0.43054 -0.41849 -0.41196 -0.40671 -0.39710 -0.39385 -0.38706 -0.38014 -0.37695 -0.36637 -0.33827 -0.33533 -0.32833 -0.30455 -0.29238 -0.28276 -0.27554 -0.26706 -0.26499 -0.25525 -0.05598 -0.04574 -0.04098 -0.03549 -0.01550 -0.00748 -0.00207 0.00537 0.01142 0.01352 0.01905 0.02505 0.02934 0.03576 0.03626 0.04214 0.04764 0.05324 0.05491 0.05926 0.06395 0.06823 0.07189 0.07912 0.07928 0.08854 0.09225 0.09352 0.09581 0.09926 0.10705 0.10954 0.11013 0.11148 0.11916 0.12256 0.12451 0.12812 0.12949 0.13242 0.13505 0.13755 0.14843 0.14898 0.15190 0.15395 0.15918 0.16444 0.16690 0.17185 0.17360 0.17869 0.18167 0.18336 0.18418 0.18855 0.19291 0.19420 0.19845 0.20059 0.20205 0.20623 0.20928 0.21109 0.21133 0.21688 0.22291 0.22581 0.22683 0.23507 0.23576 0.23756 0.24170 0.24568 0.24845 0.25574 0.25664 0.25983 0.26191 0.26685 0.26903 0.27382 0.27554 0.27885 0.28437 0.28743 0.28886 0.29573 0.30068 0.30878 0.31197 0.31676 0.31920 0.32320 0.33217 0.33600 0.34116 0.34547 0.34948 0.35730 0.36221 0.36926 0.37536 0.39058 0.39670 0.39733 0.40495 0.42148 0.42945 0.43837 0.45317 0.46233 0.46740 0.47331 0.48320 0.48537 0.49491 0.50228 0.50635 0.51595 0.51811 0.52432 0.54014 0.54191 0.55398 0.55528 0.55761 0.56785 0.57558 0.58226 0.58906 0.59133 0.59883 0.61081 0.61124 0.62149 0.62864 0.63500 0.64165 0.64343 0.64805 0.65743 0.66288 0.66851 0.67715 0.67976 0.68444 0.68879 0.69412 0.69591 0.70858 0.71943 0.73242 0.73479 0.73932 0.74011 0.74880 0.75244 0.76317 0.76826 0.78060 0.79339 0.80210 0.80964 0.81667 0.82703 0.83005 0.84242 0.84737 0.84894 0.85200 0.85524 0.85895 0.86128 0.86766 0.87270 0.88392 0.88971 0.90083 0.90922 0.91310 0.91875 0.93031 0.93431 0.93942 0.94801 0.96095 0.96543 0.97757 0.99077 0.99608 1.00283 1.00644 1.00812 1.02923 1.03952 1.03976 1.05274 1.05808 1.07075 1.07824 1.09325 1.09663 1.11331 1.12333 1.14233 1.14353 1.16489 1.18685 1.19450 1.20097 1.22882 1.23382 1.24692 1.25580 1.27116 1.29441 1.30083 1.31397 1.32780 1.33613 1.35640 1.38847 1.40016 1.43085 1.45341 1.45843 1.47960 1.50050 1.52069 1.53083 1.53359 1.53825 1.54829 1.55014 1.55780 1.56625 1.57274 1.57562 1.58471 1.59587 1.59975 1.61809 1.62068 1.63928 1.64803 1.65521 1.65927 1.67109 1.67792 1.69698 1.71070 1.71427 1.72908 1.74522 1.75590 1.77271 1.77870 1.78736 1.79504 1.81371 1.82794 1.83298 1.85045 1.85890 1.87688 1.88620 1.90356 1.91757 1.92256 1.93193 1.93767 1.94974 1.95733 1.96843 1.98151 1.98692 2.00072 2.00494 2.00911 2.03663 2.05481 2.07090 2.07422 2.08411 2.10003 2.11689 2.12554 2.14785 2.17040 2.18149 2.19060 2.23978 2.24621 2.26571 2.27388 2.29527 2.30399 2.31630 2.32600 2.34629 2.36841 2.38717 2.40372 2.41556 2.42638 2.42926 2.43765 2.45295 2.46540 2.48439 2.49479 2.50796 2.51885 2.54758 2.55372 2.55947 2.56397 2.58211 2.59064 2.60326 2.63836 2.65292 2.67454 2.68233 2.69429 2.70177 2.71210 2.73165 2.74130 2.74638 2.75410 2.76367 2.77373 2.77750 2.78213 2.79738 2.81118 2.82080 2.82689 2.84904 2.85121 2.86752 2.87813 2.89324 2.91119 2.93168 2.95592 2.97464 2.98135 2.99401 2.99915 3.01439 3.02167 3.04704 3.08062 3.09077 3.12159 3.13375 3.14560 3.15673 3.20525 3.24216 3.27349 3.30660 3.33509 3.34531 3.37167 3.46718 3.49450 3.50270 3.52945 3.55323 3.61414 3.63969 3.68946 3.75602 3.76923 3.77797 3.80253 3.82078 3.85860 3.95522 3.97719 4.00662 4.01997 4.07562 4.08618 4.11688 4.13213 4.23833 4.30016 4.39244 4.43071 4.48287 4.69760 4.81726 5.05031 5.22573 5.47086 5.71869 9.76922 9.80266 23.48222 23.68196 23.86523 23.87111 23.90762 23.92672 23.93635 23.96307 24.01525 24.03234 24.05535 24.08140 24.13358 24.14278 25.82633 25.89823 26.09746 26.27683 26.58645 26.72279 35.55941 35.65611 49.91354 215.76045 215.80100 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 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.440275 0.436424 0.071224 -0.242374 -0.028910 -0.724518 -0.409565 0.700494 1.014594 -0.544612 -0.634251 -0.126578 -0.795361 -0.034933 -0.661687 0.317934 -0.202000 -0.154723 -0.227171 0.185877 0.159329 0.140510 0.155644 0.129811 0.164591 0.151839 0.129729 0.134028 0.151485 0.149953 0.152942 0.00000 -2.3476 -1.7302 -1.4562 3.2596 -117.6593 -130.8836 -121.8282 4.1404 7.1162 -3.5087 5.7978 -7.4266 1.6288 4.1404 7.1162 -3.5087 -55.7361 -63.1647 -7.5135 -20.5197 -14.2201 -16.2927 0.9479 -10.4171 -28.2472 -0.9364 -5323.6179 -2518.2050 -1060.7669 14.3996 169.1639 112.5284 -39.0208 22.5061 -23.4208 -1224.5753 -1080.1884 -584.8604 -17.0714 81.3630 64.3226 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-322 PAULAPLA 2021-11-20T00:00:00.000 0 Wavefunction pyrifenox_E CONF45 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.046538 RMSD=5.086e-09 Dipole=1.1537802,-0.0544433,0.5571996 Quadrupole=4.1053693,-5.5314875,1.4261181,3.462352,2.9495418,4.9100734 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.102960995 -2.335503722 -2.1148036502 0 -4.5935462566 -1.7034951967 0.8257939168 0 3.3821879116 -0.506591294 0.7359381548 0 2.0693169855 -0.958822334 0.9115890699 0 -0.0399404045 3.7670069013 -0.6225665186 0 1.65243083 0.4146334792 -1.121131911 0 1.2730766608 -0.5227857586 0.0106487563 0 -0.162375698 -0.8654680178 0.2051228451 0 1.4307068146 1.8497065418 -0.6867764699 0 -0.8946949789 -1.6291335999 -0.7111382238 0 -0.8394263923 -0.3776059117 1.3287336749 0 2.3731390055 2.5394101844 0.079781556 0 0.2437074836 2.5183549357 -1.0028608621 0 -2.2482258999 -1.8949422922 -0.5312434606 0 -2.1914921697 -0.6259837686 1.533935357 0 -2.8842382403 -1.3812771062 0.5936988917 0 2.0940275353 3.8418529136 0.4793081409 0 0.8763665182 4.4105208638 0.1062697371 0 4.2275423005 -1.136541219 1.7002659969 0 2.695433111 0.2505872207 -1.3922359554 0 1.0340599899 0.192702399 -1.9911398876 0 -0.2852297494 0.2153062408 2.0454095031 0 3.2986710821 2.0501250969 0.3600736703 0 -0.5169633343 2.0155342789 -1.5957080961 0 -2.789438605 -2.4971314758 -1.2475123365 0 -2.7021891257 -0.2359396045 2.4042357077 0 2.8035037104 4.4096550094 1.0700789461 0 0.6264573863 5.4247229812 0.404510206 0 5.2225481038 -0.7259751074 1.5262513005 0 4.2409456798 -2.2204980315 1.5566627502 0 3.8969152746 -0.9032490098 2.7162512677 Gaussian 16 20-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] 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 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.103,-2.3355,-2.1148;-4.5935,-1.7035,.8258;3.3822,-.5066,.7359;2.0693,-.9588,.9116;-.0399,3.767,-.6226;1.6524,.4146,-1.1211;1.2731,-.5228,.0106;-.1624,-.8655,.2051;1.4307,1.8497,-.6868;-.8947,-1.6291,-.7111;-.8394,-.3776,1.3287;2.3731,2.5394,.0798;.2437,2.5184,-1.0029;-2.2482,-1.8949,-.5312;-2.1915,-.626,1.5339;-2.8842,-1.3813,.5937;2.094,3.8419,.4793;.8764,4.4105,.1063;4.2275,-1.1365,1.7003;2.6954,.2506,-1.3922;1.0341,.1927,-1.9911;-.2852,.2153,2.0454;3.2987,2.0501,.3601;-.517,2.0155,-1.5957;-2.7894,-2.4971,-1.2475;-2.7022,-.2359,2.4042;2.8035,4.4097,1.0701;.6265,5.4247,.4045;5.2225,-.726,1.5263;4.2409,-2.2205,1.5567;3.8969,-.9032,2.7163; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/gas/CONF45/opt-b3 #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 pyrifenox_E CONF45 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 525 A 506 A 506 814 525 76 76 1590.8634555711 31 31 31 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 -0.0330207905 0.000000 5.404804 0.000000 4.859826 8.065543 0.000000 3.971536 6.704897 1.399641 0.000000 6.282625 7.263571 5.640934 5.397783 0.000000 3.410577 6.876716 2.699893 2.488399 3.788284 0.000000 3.113996 6.039520 2.230394 1.278992 4.530706 1.517759 0.000000 2.747106 4.552230 3.602012 2.342704 4.707429 2.586723 1.488548 0.000000 4.680532 7.155749 3.374098 3.293999 2.417223 1.515672 2.477896 3.271937 0.000000 1.759568 4.006144 4.652511 3.444986 5.464136 3.291341 2.538546 1.399647 4.184545 0.000000 4.029106 4.013022 4.264982 2.995432 4.650222 3.583132 2.494212 1.399610 3.765197 2.393837 0.000000 5.891694 8.191061 3.275186 3.608579 2.797005 2.544855 3.254529 4.247086 1.396954 5.355469 4.515467 0.000000 4.991647 6.675854 4.692950 4.369065 1.335744 2.534587 3.366800 3.615852 1.398559 4.310768 3.872480 2.388940 0.000000 2.702576 2.716382 5.935893 4.647501 6.078037 4.571349 3.817857 2.439841 5.251774 1.391065 2.783261 6.433805 5.090123 0.000000 4.538471 2.726235 5.631782 4.318865 5.345843 4.786231 3.786065 2.437295 4.917411 2.779991 1.389921 5.741963 4.717245 2.424549 0.000000 3.997754 1.754829 6.328776 4.981690 6.006177 5.171780 4.284883 2.797425 5.540544 2.392136 2.393509 6.578443 5.247874 1.390633 1.390831 0.000000 7.050951 8.694514 4.542486 4.820162 2.402821 3.808182 4.465834 5.227371 2.401748 6.346757 5.208695 1.390641 2.715171 7.265480 6.280086 7.216461 0.000000 7.169456 8.235220 5.554603 5.558913 1.336013 4.251577 4.950155 5.378180 2.737514 6.346829 5.231111 2.396265 2.282700 7.066001 6.067649 6.922764 1.394718 0.000000 5.894534 8.882440 1.428772 2.304676 6.903024 4.122818 3.458377 4.645462 4.736870 5.682854 5.136944 4.424636 6.044510 6.891326 6.441455 7.201514 5.552210 6.673912 0.000000 3.878270 7.865578 2.360948 2.676248 4.521047 1.090074 2.142263 3.458931 2.157403 4.109290 4.504835 2.740332 3.362342 5.457506 5.763063 6.143261 4.094088 4.781168 3.719550 0.000000 2.774876 6.572719 3.666016 3.289924 3.975188 1.090206 2.139208 2.715650 2.145776 2.945774 3.854447 3.404245 2.647643 4.154872 4.847741 4.950946 4.532432 4.713172 5.058824 1.766974 0.000000 4.883362 4.871432 3.960531 2.864964 4.448915 3.717693 2.667086 2.137714 3.616703 3.372234 1.082729 4.041296 3.856911 3.865960 2.145510 3.378074 4.611440 4.765438 4.723529 4.550055 4.246736 0.000000 6.076994 8.751780 2.585546 3.296854 3.880669 2.752982 3.293175 4.528083 2.150663 5.680560 4.894490 1.083777 3.377815 6.864843 6.219437 7.075130 2.162330 3.391673 3.579631 2.583181 3.755887 4.364775 0.000000 4.401408 6.026058 5.196256 4.671422 2.059663 2.737586 3.496812 3.415977 2.155707 3.769449 3.792554 3.381479 1.087620 4.407060 4.424515 4.683569 3.802421 3.251778 6.580985 3.670958 2.425852 4.068447 4.287814 0.000000 2.827628 2.860640 6.781246 5.534945 6.869478 5.312678 4.688821 3.416714 6.084328 2.152016 3.864192 7.333530 5.866424 1.081011 3.405170 2.155035 8.186139 7.936404 7.731664 6.136344 4.733638 4.946889 7.767043 5.064537 0.000000 5.620131 2.867478 6.314754 5.051517 5.680905 5.640406 4.649116 3.418049 5.566427 3.861810 2.155611 6.234149 5.279465 3.402265 1.081836 2.150112 6.583117 6.298913 7.023378 6.616965 5.784688 2.484768 6.739066 5.083689 4.296029 0.000000 8.005509 9.599304 4.961452 5.420765 3.370938 4.699635 5.271961 6.113224 3.394768 7.301806 6.021271 2.159564 3.798243 8.236028 7.107940 8.130943 1.083866 2.154713 5.760670 4.834513 5.503152 5.299444 2.513301 4.885052 9.184549 7.326266 0.000000 8.191466 8.845191 6.548617 6.564193 2.060824 5.336778 5.995507 6.342595 3.823410 7.301744 6.055578 3.388418 3.251794 7.919403 6.769601 7.660445 2.159823 1.086282 7.595853 5.854967 5.768823 5.537305 4.304720 4.114712 8.783695 6.864539 2.492564 0.000000 6.648978 9.889484 2.014857 3.221008 7.245557 4.588612 4.235170 5.546372 5.090156 6.575885 6.075188 4.568823 6.458401 7.836596 7.414719 8.186517 5.634606 6.876717 1.090359 3.982154 5.546120 5.611698 3.573235 7.085513 8.661564 7.988270 5.695135 7.759732 0.000000 5.688798 8.879736 2.085313 2.593052 7.676278 4.562336 3.752417 4.801250 5.431117 5.645125 5.409102 5.322275 6.707146 6.824565 6.627160 7.238773 6.520893 7.575912 1.093510 4.146188 5.356730 5.163166 4.534085 7.107680 7.574050 7.270762 6.801612 8.534716 1.788314 0.000000 6.433464 8.735111 2.084208 2.569048 6.961166 4.636813 3.788082 4.773367 5.024097 5.935776 4.963309 4.596169 6.235792 7.020857 6.208337 7.121642 5.547099 6.646192 1.093602 4.433347 5.617524 4.380814 3.825165 6.826025 7.934684 6.640093 5.668543 7.488876 1.790203 1.788336 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4581,-1.8872,2.0741;4.7848,1.265,-.7909;-2.467,-2.2653,-.7664;-1.1298,-1.8895,-.9386;-2.0569,3.1507,.7565;-1.5515,-.5844,1.1377;-.7149,-1.1073,-.0156;.6613,-.5713,-.2019;-2.1836,.7368,.7474;1.7026,-.8141,.7012;.9366,.2483,-1.3025;-3.3555,.7952,-.0108;-1.5817,1.9497,1.0973;2.9678,-.2616,.5307;2.1906,.8151,-1.4979;3.1947,.556,-.5711;-3.865,2.0385,-.3694;-3.1808,3.1846,.035;-2.813,-3.2331,-1.7589;-2.3169,-1.3181,1.3909;-.911,-.4439,2.0086;.1399,.4451,-2.0088;-3.8431,-.1231,-.3165;-.6665,1.9478,1.685;3.7591,-.4734,1.2361;2.3856,1.4522,-2.3502;-4.7747,2.1229,-.9525;-3.5507,4.1708,-.231;-3.8646,-3.4633,-1.5856;-2.2097,-4.1382,-1.6466;-2.6785,-2.8227,-2.7636; 0.3910983 0.2011041 0.1650546 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= 506 RedAO= T EigKep= 1.19D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.09D-07 NBFU= 504 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= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.04653796192 -1646.04653796 1 1.640829553176e+03 -7.057263956811e+03 2.179557430892e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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 4.7112 263.17 0.0099 0.000 74 79 -0.11758 75 77 -0.30104 75 78 -0.19080 75 79 0.45387 76 77 0.24724 76 78 0.12264 76 79 -0.21146 -1645.87340595 2 Singlet-A 4.8367 256.34 0.0429 0.000 72 77 -0.13277 73 77 0.17488 74 77 0.27217 75 77 0.19845 76 77 0.41264 76 78 -0.34443 3 Singlet-A 4.8622 254.99 0.0356 0.000 72 77 0.13454 73 77 -0.25560 73 78 0.10852 74 78 -0.12043 75 78 0.12456 75 79 -0.13269 76 77 0.41506 76 78 0.35562 76 79 0.17371 4 Singlet-A 4.9689 249.52 0.0011 0.000 74 80 -0.13282 75 77 0.24024 75 80 0.54102 76 80 -0.26668 5 Singlet-A 5.0757 244.27 0.1447 0.000 72 77 0.11309 74 77 0.50461 75 77 0.24177 76 77 -0.25653 76 78 0.19172 6 Singlet-A 5.1434 241.06 0.0055 0.000 73 77 -0.12746 74 77 0.27740 74 78 -0.10440 75 77 -0.33030 76 78 -0.21830 76 79 0.42510 76 80 -0.16082 7 Singlet-A 5.2202 237.51 0.0455 0.000 71 77 -0.11506 71 80 -0.14310 74 77 -0.16023 74 79 0.12156 75 77 0.24828 75 78 -0.18411 75 79 0.31323 76 79 0.31520 76 80 0.27834 8 Singlet-A 5.2914 234.31 0.0226 0.000 72 78 -0.11770 73 77 0.27098 73 78 -0.19083 74 78 0.32065 74 79 0.16835 75 77 -0.16140 75 79 -0.12236 75 80 0.17640 76 78 0.30761 76 79 0.19978 76 80 0.11560 9 Singlet-A 5.3169 233.19 0.0066 0.000 71 77 0.12244 72 77 -0.19463 73 77 -0.11166 74 78 0.34162 74 79 -0.14331 75 77 0.20105 75 78 -0.14201 75 79 0.11071 75 80 -0.20824 76 79 0.22955 76 80 -0.29063 10 Singlet-A 5.3984 229.67 0.0142 0.000 71 80 0.11721 72 77 0.22001 73 77 0.17228 73 78 0.14020 74 78 0.18909 74 79 -0.30638 74 80 -0.13952 75 78 0.38672 76 79 0.10162 76 80 0.17006 PT22697.200S 2021-11-20T20:19:45.000 -101.57102 -101.56703 -19.18002 -14.37654 -14.31678 -10.26349 -10.25993 -10.23795 -10.22705 -10.21888 -10.21284 -10.21267 -10.21098 -10.20772 -10.20481 -10.20243 -10.19868 -10.19668 -10.19065 -9.48575 -9.48157 -7.25034 -7.24624 -7.24059 -7.24016 -7.23639 -7.23601 -1.10487 -0.95255 -0.93146 -0.90455 -0.88682 -0.84290 -0.82848 -0.78931 -0.77495 -0.76195 -0.72690 -0.69618 -0.64670 -0.64158 -0.63067 -0.62060 -0.58030 -0.53958 -0.53266 -0.51289 -0.50714 -0.50435 -0.49012 -0.48109 -0.47579 -0.46972 -0.45729 -0.44085 -0.43521 -0.43054 -0.41849 -0.41196 -0.40671 -0.39710 -0.39385 -0.38706 -0.38014 -0.37695 -0.36637 -0.33827 -0.33533 -0.32833 -0.30455 -0.29238 -0.28276 -0.27554 -0.26706 -0.26499 -0.25525 -0.05598 -0.04574 -0.04098 -0.03549 -0.01550 -0.00748 -0.00207 0.00537 0.01142 0.01352 0.01905 0.02505 0.02934 0.03576 0.03626 0.04214 0.04764 0.05324 0.05491 0.05926 0.06395 0.06823 0.07189 0.07912 0.07928 0.08854 0.09225 0.09352 0.09581 0.09926 0.10705 0.10954 0.11013 0.11148 0.11916 0.12256 0.12451 0.12812 0.12949 0.13242 0.13505 0.13755 0.14843 0.14898 0.15190 0.15395 0.15918 0.16444 0.16690 0.17185 0.17360 0.17869 0.18167 0.18336 0.18418 0.18855 0.19291 0.19420 0.19845 0.20059 0.20205 0.20623 0.20928 0.21109 0.21133 0.21688 0.22291 0.22581 0.22683 0.23507 0.23576 0.23756 0.24170 0.24568 0.24845 0.25574 0.25664 0.25983 0.26191 0.26685 0.26903 0.27382 0.27554 0.27885 0.28437 0.28743 0.28886 0.29573 0.30068 0.30878 0.31197 0.31676 0.31920 0.32320 0.33217 0.33600 0.34116 0.34547 0.34948 0.35730 0.36221 0.36926 0.37536 0.39058 0.39670 0.39733 0.40495 0.42148 0.42945 0.43837 0.45317 0.46233 0.46740 0.47331 0.48320 0.48537 0.49491 0.50228 0.50635 0.51595 0.51811 0.52432 0.54014 0.54191 0.55398 0.55528 0.55761 0.56785 0.57558 0.58226 0.58906 0.59133 0.59883 0.61081 0.61124 0.62149 0.62864 0.63500 0.64165 0.64343 0.64805 0.65743 0.66288 0.66851 0.67715 0.67976 0.68444 0.68879 0.69412 0.69591 0.70858 0.71943 0.73242 0.73479 0.73932 0.74011 0.74880 0.75244 0.76317 0.76826 0.78060 0.79339 0.80210 0.80964 0.81667 0.82703 0.83005 0.84242 0.84737 0.84894 0.85200 0.85524 0.85895 0.86128 0.86766 0.87270 0.88392 0.88971 0.90083 0.90922 0.91310 0.91875 0.93031 0.93431 0.93942 0.94801 0.96095 0.96543 0.97757 0.99077 0.99608 1.00283 1.00644 1.00812 1.02923 1.03952 1.03976 1.05274 1.05808 1.07075 1.07824 1.09325 1.09663 1.11331 1.12333 1.14233 1.14353 1.16489 1.18685 1.19450 1.20097 1.22882 1.23382 1.24692 1.25580 1.27116 1.29441 1.30083 1.31397 1.32780 1.33613 1.35639 1.38847 1.40016 1.43085 1.45341 1.45843 1.47960 1.50050 1.52069 1.53083 1.53359 1.53825 1.54829 1.55014 1.55780 1.56625 1.57274 1.57562 1.58471 1.59587 1.59975 1.61809 1.62068 1.63928 1.64803 1.65521 1.65927 1.67109 1.67792 1.69698 1.71070 1.71427 1.72908 1.74522 1.75590 1.77271 1.77870 1.78736 1.79504 1.81371 1.82794 1.83298 1.85045 1.85890 1.87688 1.88620 1.90356 1.91757 1.92256 1.93193 1.93767 1.94974 1.95733 1.96843 1.98151 1.98692 2.00072 2.00494 2.00911 2.03663 2.05481 2.07091 2.07422 2.08411 2.10003 2.11689 2.12554 2.14785 2.17040 2.18149 2.19060 2.23978 2.24621 2.26571 2.27388 2.29527 2.30399 2.31630 2.32600 2.34629 2.36841 2.38717 2.40372 2.41556 2.42638 2.42926 2.43765 2.45295 2.46540 2.48439 2.49479 2.50796 2.51885 2.54758 2.55372 2.55947 2.56397 2.58211 2.59064 2.60326 2.63836 2.65292 2.67454 2.68233 2.69429 2.70177 2.71210 2.73165 2.74130 2.74638 2.75410 2.76367 2.77373 2.77750 2.78213 2.79738 2.81118 2.82080 2.82689 2.84904 2.85121 2.86752 2.87813 2.89324 2.91119 2.93168 2.95592 2.97464 2.98135 2.99401 2.99915 3.01439 3.02167 3.04704 3.08062 3.09077 3.12159 3.13375 3.14560 3.15673 3.20525 3.24216 3.27349 3.30660 3.33509 3.34531 3.37167 3.46718 3.49450 3.50270 3.52945 3.55323 3.61414 3.63969 3.68946 3.75602 3.76923 3.77797 3.80253 3.82078 3.85860 3.95522 3.97719 4.00662 4.01997 4.07562 4.08618 4.11688 4.13213 4.23833 4.30016 4.39244 4.43071 4.48287 4.69760 4.81726 5.05031 5.22573 5.47086 5.71869 9.76922 9.80266 23.48222 23.68196 23.86523 23.87111 23.90762 23.92672 23.93635 23.96307 24.01525 24.03234 24.05535 24.08140 24.13358 24.14278 25.82633 25.89823 26.09746 26.27683 26.58645 26.72279 35.55941 35.65611 49.91354 215.76045 215.80100 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 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.440275 0.436424 0.071224 -0.242374 -0.028910 -0.724518 -0.409565 0.700494 1.014595 -0.544612 -0.634251 -0.126578 -0.795361 -0.034934 -0.661687 0.317934 -0.202000 -0.154723 -0.227171 0.185877 0.159329 0.140510 0.155644 0.129811 0.164591 0.151839 0.129729 0.134028 0.151485 0.149953 0.152942 0.00000 -2.3476 -1.7302 -1.4562 3.2596 -117.6593 -130.8836 -121.8282 4.1404 7.1162 -3.5087 5.7978 -7.4266 1.6288 4.1404 7.1162 -3.5087 -55.7362 -63.1647 -7.5135 -20.5197 -14.2201 -16.2927 0.9479 -10.4171 -28.2472 -0.9364 -5323.6174 -2518.2051 -1060.7669 14.3995 169.1639 112.5284 -39.0208 22.5061 -23.4208 -1224.5752 -1080.1884 -584.8604 -17.0714 81.3630 64.3226 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-322 PAULAPLA 2021-11-20T00:00:00.000 0 Electronic spectrum pyrifenox_E CONF45 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.046538 RMSD=8.356e-09 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.102960995 -2.335503722 -2.1148036502 0 -4.5935462566 -1.7034951967 0.8257939168 0 3.3821879116 -0.506591294 0.7359381548 0 2.0693169855 -0.958822334 0.9115890699 0 -0.0399404045 3.7670069013 -0.6225665186 0 1.65243083 0.4146334792 -1.121131911 0 1.2730766608 -0.5227857586 0.0106487563 0 -0.162375698 -0.8654680178 0.2051228451 0 1.4307068146 1.8497065418 -0.6867764699 0 -0.8946949789 -1.6291335999 -0.7111382238 0 -0.8394263923 -0.3776059117 1.3287336749 0 2.3731390055 2.5394101844 0.079781556 0 0.2437074836 2.5183549357 -1.0028608621 0 -2.2482258999 -1.8949422922 -0.5312434606 0 -2.1914921697 -0.6259837686 1.533935357 0 -2.8842382403 -1.3812771062 0.5936988917 0 2.0940275353 3.8418529136 0.4793081409 0 0.8763665182 4.4105208638 0.1062697371 0 4.2275423005 -1.136541219 1.7002659969 0 2.695433111 0.2505872207 -1.3922359554 0 1.0340599899 0.192702399 -1.9911398876 0 -0.2852297494 0.2153062408 2.0454095031 0 3.2986710821 2.0501250969 0.3600736703 0 -0.5169633343 2.0155342789 -1.5957080961 0 -2.789438605 -2.4971314758 -1.2475123365 0 -2.7021891257 -0.2359396045 2.4042357077 0 2.8035037104 4.4096550094 1.0700789461 0 0.6264573863 5.4247229812 0.404510206 0 5.2225481038 -0.7259751074 1.5262513005 0 4.2409456798 -2.2204980315 1.5566627502 0 3.8969152746 -0.9032490098 2.7162512677 Gaussian 16 20-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] 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 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.103,-2.3355,-2.1148;-4.5935,-1.7035,.8258;3.3822,-.5066,.7359;2.0693,-.9588,.9116;-.0399,3.767,-.6226;1.6524,.4146,-1.1211;1.2731,-.5228,.0106;-.1624,-.8655,.2051;1.4307,1.8497,-.6868;-.8947,-1.6291,-.7111;-.8394,-.3776,1.3287;2.3731,2.5394,.0798;.2437,2.5184,-1.0029;-2.2482,-1.8949,-.5312;-2.1915,-.626,1.5339;-2.8842,-1.3813,.5937;2.094,3.8419,.4793;.8764,4.4105,.1063;4.2275,-1.1365,1.7003;2.6954,.2506,-1.3922;1.0341,.1927,-1.9911;-.2852,.2153,2.0454;3.2987,2.0501,.3601;-.517,2.0155,-1.5957;-2.7894,-2.4971,-1.2475;-2.7022,-.2359,2.4042;2.8035,4.4097,1.0701;.6265,5.4247,.4045;5.2225,-.726,1.5263;4.2409,-2.2205,1.5567;3.8969,-.9032,2.7163; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/gas/CONF45/opt-b3 #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 pyrifenox_E CONF45 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 979 A 865 A 865 1268 979 76 76 1590.8634555711 31 31 31 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 -0.0330207905 0.000000 5.404804 0.000000 4.859826 8.065543 0.000000 3.971536 6.704897 1.399641 0.000000 6.282625 7.263571 5.640934 5.397783 0.000000 3.410577 6.876716 2.699893 2.488399 3.788284 0.000000 3.113996 6.039520 2.230394 1.278992 4.530706 1.517759 0.000000 2.747106 4.552230 3.602012 2.342704 4.707429 2.586723 1.488548 0.000000 4.680532 7.155749 3.374098 3.293999 2.417223 1.515672 2.477896 3.271937 0.000000 1.759568 4.006144 4.652511 3.444986 5.464136 3.291341 2.538546 1.399647 4.184545 0.000000 4.029106 4.013022 4.264982 2.995432 4.650222 3.583132 2.494212 1.399610 3.765197 2.393837 0.000000 5.891694 8.191061 3.275186 3.608579 2.797005 2.544855 3.254529 4.247086 1.396954 5.355469 4.515467 0.000000 4.991647 6.675854 4.692950 4.369065 1.335744 2.534587 3.366800 3.615852 1.398559 4.310768 3.872480 2.388940 0.000000 2.702576 2.716382 5.935893 4.647501 6.078037 4.571349 3.817857 2.439841 5.251774 1.391065 2.783261 6.433805 5.090123 0.000000 4.538471 2.726235 5.631782 4.318865 5.345843 4.786231 3.786065 2.437295 4.917411 2.779991 1.389921 5.741963 4.717245 2.424549 0.000000 3.997754 1.754829 6.328776 4.981690 6.006177 5.171780 4.284883 2.797425 5.540544 2.392136 2.393509 6.578443 5.247874 1.390633 1.390831 0.000000 7.050951 8.694514 4.542486 4.820162 2.402821 3.808182 4.465834 5.227371 2.401748 6.346757 5.208695 1.390641 2.715171 7.265480 6.280086 7.216461 0.000000 7.169456 8.235220 5.554603 5.558913 1.336013 4.251577 4.950155 5.378180 2.737514 6.346829 5.231111 2.396265 2.282700 7.066001 6.067649 6.922764 1.394718 0.000000 5.894534 8.882440 1.428772 2.304676 6.903024 4.122818 3.458377 4.645462 4.736870 5.682854 5.136944 4.424636 6.044510 6.891326 6.441455 7.201514 5.552210 6.673912 0.000000 3.878270 7.865578 2.360948 2.676248 4.521047 1.090074 2.142263 3.458931 2.157403 4.109290 4.504835 2.740332 3.362342 5.457506 5.763063 6.143261 4.094088 4.781168 3.719550 0.000000 2.774876 6.572719 3.666016 3.289924 3.975188 1.090206 2.139208 2.715650 2.145776 2.945774 3.854447 3.404245 2.647643 4.154872 4.847741 4.950946 4.532432 4.713172 5.058824 1.766974 0.000000 4.883362 4.871432 3.960531 2.864964 4.448915 3.717693 2.667086 2.137714 3.616703 3.372234 1.082729 4.041296 3.856911 3.865960 2.145510 3.378074 4.611440 4.765438 4.723529 4.550055 4.246736 0.000000 6.076994 8.751780 2.585546 3.296854 3.880669 2.752982 3.293175 4.528083 2.150663 5.680560 4.894490 1.083777 3.377815 6.864843 6.219437 7.075130 2.162330 3.391673 3.579631 2.583181 3.755887 4.364775 0.000000 4.401408 6.026058 5.196256 4.671422 2.059663 2.737586 3.496812 3.415977 2.155707 3.769449 3.792554 3.381479 1.087620 4.407060 4.424515 4.683569 3.802421 3.251778 6.580985 3.670958 2.425852 4.068447 4.287814 0.000000 2.827628 2.860640 6.781246 5.534945 6.869478 5.312678 4.688821 3.416714 6.084328 2.152016 3.864192 7.333530 5.866424 1.081011 3.405170 2.155035 8.186139 7.936404 7.731664 6.136344 4.733638 4.946889 7.767043 5.064537 0.000000 5.620131 2.867478 6.314754 5.051517 5.680905 5.640406 4.649116 3.418049 5.566427 3.861810 2.155611 6.234149 5.279465 3.402265 1.081836 2.150112 6.583117 6.298913 7.023378 6.616965 5.784688 2.484768 6.739066 5.083689 4.296029 0.000000 8.005509 9.599304 4.961452 5.420765 3.370938 4.699635 5.271961 6.113224 3.394768 7.301806 6.021271 2.159564 3.798243 8.236028 7.107940 8.130943 1.083866 2.154713 5.760670 4.834513 5.503152 5.299444 2.513301 4.885052 9.184549 7.326266 0.000000 8.191466 8.845191 6.548617 6.564193 2.060824 5.336778 5.995507 6.342595 3.823410 7.301744 6.055578 3.388418 3.251794 7.919403 6.769601 7.660445 2.159823 1.086282 7.595853 5.854967 5.768823 5.537305 4.304720 4.114712 8.783695 6.864539 2.492564 0.000000 6.648978 9.889484 2.014857 3.221008 7.245557 4.588612 4.235170 5.546372 5.090156 6.575885 6.075188 4.568823 6.458401 7.836596 7.414719 8.186517 5.634606 6.876717 1.090359 3.982154 5.546120 5.611698 3.573235 7.085513 8.661564 7.988270 5.695135 7.759732 0.000000 5.688798 8.879736 2.085313 2.593052 7.676278 4.562336 3.752417 4.801250 5.431117 5.645125 5.409102 5.322275 6.707146 6.824565 6.627160 7.238773 6.520893 7.575912 1.093510 4.146188 5.356730 5.163166 4.534085 7.107680 7.574050 7.270762 6.801612 8.534716 1.788314 0.000000 6.433464 8.735111 2.084208 2.569048 6.961166 4.636813 3.788082 4.773367 5.024097 5.935776 4.963309 4.596169 6.235792 7.020857 6.208337 7.121642 5.547099 6.646192 1.093602 4.433347 5.617524 4.380814 3.825165 6.826025 7.934684 6.640093 5.668543 7.488876 1.790203 1.788336 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4581,-1.8872,2.0741;4.7848,1.265,-.7909;-2.467,-2.2653,-.7664;-1.1298,-1.8895,-.9386;-2.0569,3.1507,.7565;-1.5515,-.5844,1.1377;-.7149,-1.1073,-.0156;.6613,-.5713,-.2019;-2.1836,.7368,.7474;1.7026,-.8141,.7012;.9366,.2483,-1.3025;-3.3555,.7952,-.0108;-1.5817,1.9497,1.0973;2.9678,-.2616,.5307;2.1906,.8151,-1.4979;3.1947,.556,-.5711;-3.865,2.0385,-.3694;-3.1808,3.1846,.035;-2.813,-3.2331,-1.7589;-2.3169,-1.3181,1.3909;-.911,-.4439,2.0086;.1399,.4451,-2.0088;-3.8431,-.1231,-.3165;-.6665,1.9478,1.685;3.7591,-.4734,1.2361;2.3856,1.4522,-2.3502;-4.7747,2.1229,-.9525;-3.5507,4.1708,-.231;-3.8646,-3.4633,-1.5856;-2.2097,-4.1382,-1.6466;-2.6785,-2.8227,-2.7636; 0.3910983 0.2011041 0.1650546 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= 865 RedAO= T EigKep= 1.16D-06 NBF= 865 NBsUse= 862 1.00D-06 EigRej= 6.82D-07 NBFU= 862 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= 973 970 970 970 973 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.04997401969 -1646.10727448747 -0.057300467779 -1646.10711402912 0.000160458349 -1646.10765890870 -0.000544879579 -1646.10768438584 -0.000025477138 -1646.10769026526 -0.000005879424 -1646.10769136611 -0.000001100845 -1646.10769143640 -0.000000070294 -1646.10769145237 -0.000000015968 -1646.10769145304 -0.000000000670 -1646.10769145312 -0.000000000082 -1646.10769145333 -0.000000000207 -1646.10769145 12 1.640556300002e+03 -7.057372366744e+03 2.179877940508e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244783598 LenY= 4243824178 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. PT22610.700S 2021-11-20T20:35:28.000 -101.56889 -101.56497 -19.17978 -14.37523 -14.31610 -10.26127 -10.25769 -10.23556 -10.22446 -10.21688 -10.21128 -10.21109 -10.20878 -10.20578 -10.20281 -10.20095 -10.19684 -10.19521 -10.18901 -9.48375 -9.47966 -7.24762 -7.24359 -7.23900 -7.23855 -7.23489 -7.23448 -1.10103 -0.94995 -0.92827 -0.90129 -0.88341 -0.84027 -0.82654 -0.78740 -0.77259 -0.75967 -0.72501 -0.69396 -0.64456 -0.64009 -0.62868 -0.61882 -0.57829 -0.53761 -0.53130 -0.51050 -0.50532 -0.50276 -0.48836 -0.47975 -0.47400 -0.46851 -0.45506 -0.43892 -0.43352 -0.42968 -0.41728 -0.41081 -0.40597 -0.39520 -0.39241 -0.38564 -0.37904 -0.37598 -0.36524 -0.33784 -0.33427 -0.32739 -0.30401 -0.29191 -0.28200 -0.27483 -0.26647 -0.26495 -0.25443 -0.05623 -0.04630 -0.04140 -0.03547 -0.01721 -0.00820 -0.00224 0.00447 0.01031 0.01286 0.01722 0.02363 0.02844 0.03427 0.03493 0.04055 0.04598 0.05156 0.05297 0.05785 0.06160 0.06596 0.06963 0.07705 0.07774 0.08676 0.09037 0.09153 0.09330 0.09713 0.10473 0.10611 0.10696 0.10931 0.11660 0.11907 0.12157 0.12500 0.12666 0.12914 0.13168 0.13462 0.14426 0.14561 0.14711 0.15011 0.15438 0.15899 0.16242 0.16710 0.16947 0.17097 0.17728 0.18001 0.18114 0.18315 0.18547 0.18893 0.19113 0.19329 0.19453 0.19988 0.20097 0.20266 0.20412 0.21036 0.21574 0.21719 0.21955 0.22255 0.22694 0.22931 0.23146 0.23481 0.23872 0.24267 0.25034 0.25052 0.25232 0.25561 0.25749 0.26247 0.26613 0.26752 0.27185 0.27350 0.27773 0.28194 0.28572 0.28959 0.29465 0.29708 0.30222 0.30371 0.30573 0.31158 0.31745 0.32166 0.32313 0.32677 0.33280 0.33605 0.34144 0.34792 0.34973 0.35535 0.35692 0.36436 0.36864 0.36941 0.37265 0.38081 0.38202 0.38354 0.39376 0.39827 0.40097 0.40820 0.41367 0.42011 0.42178 0.42944 0.43125 0.43551 0.44208 0.44536 0.44917 0.45091 0.45440 0.45901 0.46223 0.46647 0.47111 0.47470 0.47928 0.48503 0.49011 0.49284 0.50161 0.50618 0.51080 0.51414 0.52359 0.52691 0.53927 0.54148 0.54234 0.54837 0.55089 0.55403 0.55577 0.56113 0.56260 0.56761 0.56968 0.57352 0.58140 0.58254 0.58732 0.59455 0.59836 0.60094 0.60154 0.60377 0.60692 0.61147 0.62073 0.62522 0.62884 0.63403 0.63782 0.63985 0.64546 0.65141 0.65383 0.65741 0.66463 0.66816 0.67616 0.67983 0.68529 0.68968 0.69342 0.70236 0.70326 0.70859 0.71340 0.71827 0.72761 0.73295 0.73794 0.74261 0.74889 0.75189 0.75962 0.76308 0.76696 0.77137 0.77519 0.78139 0.78935 0.80145 0.80513 0.81035 0.81176 0.81812 0.82195 0.83251 0.83855 0.84730 0.85204 0.85824 0.86140 0.86438 0.88337 0.89107 0.89443 0.90191 0.90878 0.91578 0.92430 0.93519 0.94018 0.95018 0.95456 0.96334 0.96594 0.97690 0.98540 0.99192 0.99934 1.00869 1.01500 1.01879 1.02833 1.02866 1.03606 1.04140 1.04802 1.05837 1.06465 1.07229 1.07924 1.09125 1.09422 1.09765 1.09908 1.10526 1.11653 1.11759 1.12446 1.12785 1.13624 1.14003 1.14832 1.15208 1.15723 1.16069 1.16406 1.16889 1.17338 1.18489 1.18654 1.19055 1.19286 1.19803 1.20202 1.20460 1.21219 1.21953 1.22839 1.23076 1.23566 1.23933 1.24492 1.24841 1.25529 1.25680 1.26187 1.26375 1.26985 1.27285 1.28582 1.28828 1.29377 1.29495 1.30463 1.30806 1.31272 1.31948 1.32158 1.32632 1.33216 1.33451 1.33981 1.35089 1.35306 1.35773 1.36527 1.37173 1.37432 1.37707 1.38565 1.39237 1.39748 1.41037 1.41176 1.41738 1.42472 1.44033 1.44362 1.44779 1.45114 1.45762 1.46142 1.47874 1.48815 1.49691 1.50521 1.51262 1.51617 1.52344 1.52882 1.53678 1.54122 1.56054 1.57016 1.58028 1.58464 1.58546 1.61067 1.61600 1.61725 1.62416 1.63402 1.64160 1.65624 1.66105 1.66843 1.68149 1.68722 1.69839 1.70313 1.71291 1.72147 1.74340 1.75694 1.75919 1.76631 1.78268 1.79263 1.80281 1.82601 1.83383 1.85448 1.87537 1.88460 1.89443 1.89831 1.91371 1.92051 1.92904 1.93738 1.94929 1.95170 1.96166 1.97410 1.98800 1.99896 2.00252 2.01224 2.02424 2.02576 2.03321 2.04246 2.05920 2.06746 2.07988 2.09060 2.09247 2.09644 2.10691 2.10967 2.12215 2.14340 2.14698 2.15568 2.16441 2.16838 2.18075 2.18690 2.19468 2.20022 2.20455 2.21262 2.21738 2.23452 2.25246 2.26129 2.26916 2.28011 2.28650 2.29851 2.32588 2.33371 2.33894 2.36505 2.38233 2.39123 2.40261 2.40573 2.42816 2.44181 2.44872 2.46267 2.48219 2.49324 2.50607 2.51618 2.52366 2.53510 2.55475 2.56661 2.58230 2.59067 2.60414 2.60993 2.62946 2.64484 2.65574 2.65741 2.67990 2.68865 2.69670 2.71392 2.72102 2.73087 2.75155 2.76419 2.77713 2.78486 2.79733 2.80191 2.80904 2.81573 2.82436 2.82652 2.83893 2.84342 2.84904 2.85778 2.86788 2.87498 2.88135 2.88498 2.90358 2.91047 2.91279 2.92228 2.93268 2.93946 2.94588 2.94796 2.95973 2.96769 2.97716 2.98482 2.99685 3.00821 3.01669 3.02491 3.03922 3.05214 3.06549 3.07380 3.08719 3.09952 3.10749 3.11311 3.13458 3.13982 3.14966 3.15961 3.16975 3.17480 3.19635 3.19878 3.21938 3.22470 3.22740 3.24032 3.24401 3.26532 3.27106 3.27387 3.28401 3.29657 3.30069 3.30746 3.31050 3.31666 3.34196 3.35619 3.35820 3.36458 3.38223 3.39222 3.40186 3.40987 3.41177 3.42103 3.43391 3.44986 3.45512 3.46588 3.49331 3.49490 3.50561 3.51094 3.52115 3.52332 3.53975 3.54071 3.55946 3.57087 3.58615 3.58945 3.60424 3.61572 3.62172 3.62606 3.63920 3.64789 3.65150 3.67504 3.69260 3.70700 3.71298 3.72197 3.73295 3.74184 3.74951 3.76725 3.79063 3.79792 3.81090 3.82271 3.83908 3.85332 3.88680 3.88840 3.90603 3.93461 3.95575 3.97193 3.98772 3.99956 4.01536 4.03704 4.06600 4.06854 4.09776 4.11884 4.12452 4.14011 4.16759 4.18664 4.19318 4.20381 4.21888 4.22082 4.22795 4.23293 4.24056 4.24594 4.24914 4.26665 4.27092 4.27392 4.28065 4.29720 4.30913 4.31969 4.33950 4.34430 4.35426 4.35695 4.36732 4.38130 4.39737 4.40680 4.42304 4.42907 4.44338 4.44907 4.47031 4.47948 4.48343 4.48923 4.49093 4.51628 4.52028 4.52207 4.55495 4.56397 4.57111 4.58214 4.60048 4.61625 4.64926 4.66881 4.68000 4.70584 4.72040 4.74783 4.75617 4.77550 4.81370 4.82957 4.84706 4.87248 4.88652 4.89875 4.92279 4.98126 4.99202 5.06425 5.09139 5.11025 5.12957 5.14847 5.15837 5.19459 5.20387 5.21574 5.23571 5.25794 5.26220 5.27459 5.28149 5.31177 5.32172 5.35775 5.41427 5.42779 5.47058 5.50700 5.54911 5.58616 5.65164 5.66458 5.70978 5.76158 5.79296 5.80526 5.81328 5.83966 5.85125 5.86698 5.89118 5.91363 5.91789 5.91970 5.96495 6.01599 6.04292 6.06836 6.12184 6.13916 6.30795 6.48692 6.53042 6.88931 6.97020 7.07845 7.08672 7.10821 7.12662 7.15049 7.15861 7.17275 7.18116 7.20970 7.22028 7.25368 7.26549 7.27308 7.27844 7.29715 7.31065 7.33693 7.34758 7.35054 7.37231 7.39314 7.39906 7.40787 7.41984 7.43857 7.45988 7.46576 7.48303 7.49048 7.51281 7.56758 7.57519 7.58864 7.61023 7.62173 7.63133 7.67518 7.70686 7.76889 7.83024 7.83772 7.83958 7.84872 7.86023 7.90903 7.92886 7.93753 7.95004 7.95556 7.95968 7.96705 7.98543 8.03121 8.08587 8.11645 8.15254 8.17394 8.23767 8.25570 8.30125 8.33502 8.36558 8.39197 8.40629 8.42030 8.44107 8.62724 8.73508 8.85617 9.34341 10.02996 10.06993 10.31209 10.39850 10.44820 10.50724 10.62389 10.70297 11.12689 11.15855 11.24355 11.46988 14.42483 14.49006 14.50395 14.85593 15.15272 23.98635 24.25539 24.30466 24.51199 24.89953 24.90249 24.94208 25.07728 25.19260 25.33245 25.38299 25.39628 25.66118 25.75909 26.02386 26.19011 27.05789 27.24300 28.10264 28.42057 36.27998 36.31786 50.24133 216.03482 216.08859 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 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.512211 -0.301196 -0.315145 -0.683126 -0.956685 -0.220378 0.473786 1.016357 0.872639 0.601666 -0.264158 -0.004717 -0.432863 -1.160090 -0.776750 1.130446 -0.231516 0.085211 -0.113192 0.153949 0.150093 0.144197 0.160793 0.160396 0.155918 0.151795 0.131721 0.144703 0.140706 0.148091 0.149560 -0.00000 -2.2887 -1.6699 -1.3614 3.1433 -117.5610 -130.4613 -121.6723 3.8965 6.7206 -3.4631 5.6706 -7.2298 1.5592 3.8965 6.7206 -3.4631 -54.1138 -61.0544 -6.8234 -18.9889 -14.5435 -15.1564 1.5101 -9.8899 -26.7002 -0.4259 -5320.5209 -2514.6192 -1060.2584 13.8012 162.6685 107.6556 -40.4085 20.6462 -23.7089 -1225.9599 -1078.6785 -585.7474 -17.4266 77.1869 61.6813 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-322 PAULAPLA 2021-11-20T00:00:00.000 0 Single Point pyrifenox_E CONF45 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.1076915 RMSD=8.269e-09 Dipole=1.1208046,-0.0469361,0.5205399 Quadrupole=3.9131468,-5.2822361,1.3690893,3.4190821,2.7266904,4.7247014 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.102960995 -2.335503722 -2.1148036502 0 -4.5935462566 -1.7034951967 0.8257939168 0 3.3821879116 -0.506591294 0.7359381548 0 2.0693169855 -0.958822334 0.9115890699 0 -0.0399404045 3.7670069013 -0.6225665186 0 1.65243083 0.4146334792 -1.121131911 0 1.2730766608 -0.5227857586 0.0106487563 0 -0.162375698 -0.8654680178 0.2051228451 0 1.4307068146 1.8497065418 -0.6867764699 0 -0.8946949789 -1.6291335999 -0.7111382238 0 -0.8394263923 -0.3776059117 1.3287336749 0 2.3731390055 2.5394101844 0.079781556 0 0.2437074836 2.5183549357 -1.0028608621 0 -2.2482258999 -1.8949422922 -0.5312434606 0 -2.1914921697 -0.6259837686 1.533935357 0 -2.8842382403 -1.3812771062 0.5936988917 0 2.0940275353 3.8418529136 0.4793081409 0 0.8763665182 4.4105208638 0.1062697371 0 4.2275423005 -1.136541219 1.7002659969 0 2.695433111 0.2505872207 -1.3922359554 0 1.0340599899 0.192702399 -1.9911398876 0 -0.2852297494 0.2153062408 2.0454095031 0 3.2986710821 2.0501250969 0.3600736703 0 -0.5169633343 2.0155342789 -1.5957080961 0 -2.789438605 -2.4971314758 -1.2475123365 0 -2.7021891257 -0.2359396045 2.4042357077 0 2.8035037104 4.4096550094 1.0700789461 0 0.6264573863 5.4247229812 0.404510206 0 5.2225481038 -0.7259751074 1.5262513005 0 4.2409456798 -2.2204980315 1.5566627502 0 3.8969152746 -0.9032490098 2.7162512677