Gaussian 16 GINC-BELVIS22 PAULAPLA Optimization imazalil CONF17 gas EM64L-G16RevC.01 19-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 77 77 518 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C14H14Cl2N2O)] C1[X(C14H14Cl2N2O)] 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:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2873865/Gau-13714.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2873865/" chk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/gas/CONF17/opt-b3lyp-po #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 imazalil CONF17 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 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 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 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 19 19 9 16 6 13 7 11 12 12 17 7 8 20 21 22 9 10 14 15 23 17 24 25 18 26 27 16 28 16 29 30 19 31 32 33 1.7353 1.7243 1.3972 1.4031 1.4381 1.37 1.3569 1.3016 1.3636 1.531 1.5131 1.0996 1.0913 1.0899 1.39 1.392 1.3861 1.3829 1.0821 1.3635 1.077 1.0793 1.491 1.1001 1.1009 1.3838 1.0806 1.3853 1.0806 1.0783 1.3251 1.0853 1.081 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.6304 126.8854 126.3801 106.52 105.3824 107.147 112.0249 110.5212 110.9669 106.7353 109.3008 112.9482 109.0441 109.1001 108.9569 109.4214 107.2071 122.4716 120.1424 117.3187 120.2837 117.5051 122.2087 121.7734 119.2079 119.0181 105.4933 122.236 132.2705 112.1541 121.882 125.9598 110.7477 111.3213 110.3739 108.6781 109.5592 106.0326 118.6996 120.4918 120.8087 119.1978 120.3392 120.4614 119.2565 119.9473 120.7958 110.4471 121.7064 127.8454 126.1073 114.2004 119.689 120.6554 122.6886 116.6535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 13 13 13 6 6 6 11 11 11 12 12 12 7 7 12 12 7 7 11 11 17 17 12 12 3 3 3 8 8 8 20 20 20 3 3 7 7 20 20 6 6 10 10 6 6 9 9 1 1 8 8 8 8 23 23 4 4 24 24 3 3 26 26 27 27 9 9 28 28 10 10 29 29 13 13 31 31 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 6 6 6 13 13 13 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 7 8 20 18 26 27 6 21 22 6 21 22 17 24 17 24 5 25 5 25 4 25 11 30 4 21 22 4 21 22 4 21 22 9 10 9 10 9 10 1 14 1 14 15 23 15 23 16 28 16 28 16 29 16 29 5 30 5 30 19 31 19 31 19 31 2 15 2 15 2 14 2 14 32 33 32 33 -163.5291 74.5487 -47.6004 -168.3101 -47.2806 70.1848 -91.761 146.9498 30.1599 82.1888 -39.1004 -155.8903 175.4179 -4.4629 0.4959 -179.3849 -175.5409 5.153 -0.5855 -179.8917 0.4113 179.6835 -0.0783 -179.7184 -63.1471 58.1915 175.1129 59.4355 -179.226 -62.3045 178.4376 -60.2239 56.6976 -155.5613 27.5026 84.7292 -92.2069 -32.7181 150.3458 1.5235 -177.8882 178.5413 -0.8704 177.8808 -1.8389 0.7901 -178.9297 -179.0675 0.9531 0.3598 -179.6196 -0.206 -179.7667 179.5142 -0.0465 -0.2681 179.3442 179.5956 -0.7921 5.8794 -174.7758 -116.7015 62.6433 127.8629 -52.7923 -179.9778 0.2642 0.0016 -179.7565 179.9048 -0.3388 -0.535 179.2214 179.2098 -0.1873 -0.1022 -179.4994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 537 A 518 A 830 537 1686.8929083115 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 518 RedAO= T EigKep= 1.31D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 6.39D-07 NBFU= 516 Berny optimization. local minimum Step number 13 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00323 0.00412 0.00704 0.00911 0.01563 0.01754 0.01822 0.01857 0.02184 0.02261 0.02267 0.02285 0.02288 0.02292 0.02299 0.02302 0.02319 0.02464 0.02526 0.03082 0.03116 0.04259 0.04766 0.05073 0.05221 0.05573 0.06363 0.06718 0.07354 0.08036 0.09615 0.11606 0.12839 0.14076 0.14927 0.15724 0.15991 0.16000 0.16001 0.16006 0.16009 0.16031 0.16129 0.18728 0.19532 0.20797 0.21650 0.22398 0.22576 0.23140 0.23867 0.24011 0.24633 0.24842 0.25055 0.25633 0.26610 0.28746 0.30813 0.32503 0.32551 0.33350 0.33509 0.33707 0.33861 0.34567 0.34965 0.35102 0.35412 0.35803 0.35889 0.35918 0.35943 0.36156 0.36278 0.36370 0.36459 0.40474 0.42162 0.43615 0.45200 0.45452 0.45846 0.47289 0.47978 0.48218 0.48990 0.50972 0.52074 0.58105 0.60969 0.65383 -4.66564458e-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 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3.33915 3.31706 2.67846 2.68861 2.74488 2.61306 2.58751 2.48317 2.60360 2.90933 2.87492 2.07410 2.06284 2.06042 2.63881 2.64189 2.62990 2.62501 2.04610 2.58972 2.03579 2.03813 2.83034 2.07963 2.08123 2.62693 2.04284 2.62891 2.04434 2.03867 2.51264 2.05552 2.04760 2.04678 2.00002 2.20950 2.20884 1.85875 1.83980 1.85777 1.95468 1.91932 1.94404 1.87074 1.91482 1.96886 1.90463 1.89611 1.89016 1.90990 1.89285 2.14112 2.09155 2.04877 2.10146 2.04761 2.13402 2.12596 2.06458 2.09260 1.84426 2.12399 2.31492 1.95482 2.11997 2.20838 1.92975 1.92583 1.91346 1.90521 1.92338 1.86518 2.06654 2.10579 2.11085 2.07549 2.10793 2.09972 2.07717 2.09049 2.11552 1.92708 2.12211 2.23398 2.18824 1.99452 2.10034 2.11255 2.11915 2.05148 -2.84155 1.31315 -0.82072 -2.88450 -0.77505 1.27466 -1.68262 2.49883 0.43815 1.32437 -0.77736 -2.83805 3.03882 -0.09829 0.00989 -3.12722 -3.03972 0.09724 -0.01074 3.12623 0.00679 -3.12989 -0.00018 -3.13637 -1.15838 0.95161 3.01186 0.97684 3.08683 -1.13610 3.07152 -1.10167 0.95858 -2.76396 0.44279 1.44091 -1.63553 -0.62753 2.57922 0.03592 -3.09098 3.11387 -0.01304 3.09125 -0.04111 0.01142 -3.12094 -3.12018 0.01872 0.00715 -3.13713 -0.00405 -3.13488 3.12817 -0.00267 -0.00619 3.12956 3.13022 -0.01721 0.12521 -3.03005 -1.99646 1.13146 2.24339 -0.91188 3.13975 0.00079 0.00086 -3.13810 -3.14123 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0.00002 0.00004 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00012 0.00004 0.00003 -0.00006 -0.00004 -0.00003 -0.00003 -0.00001 -0.00005 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00006 0.00006 0.00006 -0.00016 -0.00017 -0.00016 -0.00002 -0.00004 -0.00001 -0.00002 -0.00004 -0.00000 -0.00010 -0.00000 -0.00011 -0.00001 0.00001 0.00005 0.00001 0.00005 0.00009 0.00005 -0.00017 -0.00005 0.00001 0.00003 -0.00001 -0.00000 0.00002 -0.00002 0.00002 0.00004 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00017 0.00005 0.00006 -0.00007 -0.00004 -0.00004 -0.00003 -0.00003 -0.00005 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 3.33916 3.31705 2.67848 2.68862 2.74487 2.61307 2.58751 2.48317 2.60360 2.90932 2.87491 2.07410 2.06285 2.06043 2.63882 2.64189 2.62991 2.62502 2.04610 2.58973 2.03579 2.03813 2.83032 2.07964 2.08123 2.62694 2.04284 2.62891 2.04434 2.03867 2.51264 2.05552 2.04761 2.04678 2.00001 2.20948 2.20886 1.85876 1.83981 1.85776 1.95467 1.91931 1.94404 1.87074 1.91483 1.96887 1.90464 1.89611 1.89017 1.90991 1.89281 2.14113 2.09155 2.04876 2.10146 2.04761 2.13403 2.12597 2.06459 2.09259 1.84426 2.12400 2.31492 1.95481 2.11999 2.20837 1.92973 1.92583 1.91346 1.90522 1.92338 1.86519 2.06654 2.10579 2.11085 2.07550 2.10791 2.09972 2.07718 2.09050 2.11550 1.92707 2.12212 2.23398 2.18825 1.99453 2.10032 2.11254 2.11918 2.05146 -2.84149 1.31321 -0.82066 -2.88466 -0.77521 1.27449 -1.68265 2.49879 0.43814 1.32435 -0.77740 -2.83805 3.03872 -0.09830 0.00978 -3.12723 -3.03972 0.09729 -0.01073 3.12628 0.00689 -3.12984 -0.00035 -3.13643 -1.15837 0.95164 3.01185 0.97684 3.08685 -1.13612 3.07154 -1.10163 0.95858 -2.76398 0.44277 1.44090 -1.63553 -0.62755 2.57920 0.03595 -3.09097 3.11389 -0.01303 3.09124 -0.04112 0.01141 -3.12095 -3.12020 0.01871 0.00715 -3.13714 -0.00405 -3.13489 3.12816 -0.00268 -0.00602 3.12961 3.13028 -0.01727 0.12517 -3.03009 -1.99649 1.13143 2.24334 -0.91192 3.13974 0.00078 0.00085 -3.13811 -3.14122 -0.00227 -0.01032 3.12862 3.12979 -0.01153 0.00264 -3.13869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000498 0.000109 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.147821e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 19 19 9 16 6 13 7 11 12 12 17 7 8 20 21 22 9 10 14 15 23 17 24 25 18 26 27 16 28 16 29 30 19 31 32 33 1.767 1.7553 1.4174 1.4228 1.4525 1.3828 1.3693 1.314 1.3778 1.5396 1.5213 1.0976 1.0916 1.0903 1.3964 1.398 1.3917 1.3891 1.0827 1.3704 1.0773 1.0785 1.4977 1.1005 1.1013 1.3901 1.081 1.3912 1.0818 1.0788 1.3296 1.0877 1.0835 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.5928 126.595 126.5575 106.4987 105.4129 106.4421 111.9949 109.9688 111.385 107.1855 109.7109 112.8073 109.1272 108.6389 108.2984 109.4294 108.4521 122.6772 119.8369 117.3859 120.4049 117.3196 122.2705 121.8088 118.2918 119.8973 105.6685 121.6956 132.6353 112.0028 121.4656 126.5311 110.5663 110.3421 109.6331 109.1605 110.2014 106.867 118.4037 120.6532 120.9429 118.917 120.7753 120.3048 119.0133 119.7763 121.2102 110.4135 121.5882 127.9974 125.3768 114.2778 120.3408 121.0403 121.4186 117.5412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 13 13 13 6 6 6 11 11 11 12 12 12 7 7 12 12 7 7 11 11 17 17 12 12 3 3 3 8 8 8 20 20 20 3 3 7 7 20 20 6 6 10 10 6 6 9 9 1 1 8 8 8 8 23 23 4 4 24 24 3 3 26 26 27 27 9 9 28 28 10 10 29 29 13 13 31 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 6 6 6 13 13 13 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 7 8 20 18 26 27 6 21 22 6 21 22 17 24 17 24 5 25 5 25 4 25 11 30 4 21 22 4 21 22 4 21 22 9 10 9 10 9 10 1 14 1 14 15 23 15 23 16 28 16 28 16 29 16 29 5 30 5 30 19 31 19 31 19 31 2 15 2 15 2 14 2 14 32 33 32 -162.8091 75.2377 -47.0237 -165.2695 -44.4069 73.0325 -96.4073 143.1727 25.1041 75.8805 -44.5395 -162.608 174.1116 -5.6318 0.5667 -179.1768 -174.1634 5.5716 -0.6152 179.1197 0.3892 -179.3295 -0.0104 -179.7009 -66.3706 54.5231 172.5668 55.9686 176.8623 -65.094 175.9851 -63.1212 54.9225 -158.3634 25.3698 82.558 -93.7088 -35.9549 147.7783 2.0583 -177.1001 178.4114 -0.747 177.1154 -2.3555 0.6541 -178.8168 -178.7734 1.0724 0.4096 -179.7446 -0.2319 -179.6155 179.2307 -0.1529 -0.3547 179.3107 179.3486 -0.986 7.1743 -173.6094 -114.3886 64.8278 128.5366 -52.247 179.8947 0.0454 0.0493 -179.8 -179.9791 -0.131 -0.5926 179.2556 179.3234 -0.6609 0.1511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0399589767 0 0 0 0 0 0 0 0 0 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:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.349075 0.000000 4.401089 6.677920 0.000000 4.610277 6.564520 2.864789 0.000000 6.681481 7.342844 4.152531 2.206190 0.000000 3.085660 6.028408 1.397170 2.475664 4.340064 0.000000 3.587643 6.699509 2.357401 1.438080 3.587539 1.531000 0.000000 2.715876 4.516053 2.413966 2.963202 4.599628 1.513123 2.508263 0.000000 1.735256 3.970352 3.683132 3.916643 5.680963 2.545610 3.315362 1.390024 0.000000 3.989088 3.978332 2.801210 3.234347 4.210689 2.518424 3.353014 1.391983 2.376085 0.000000 4.841769 5.900391 3.940413 1.369978 2.239932 3.383403 2.511958 3.278052 3.959065 3.278677 0.000000 5.855963 7.366234 3.083699 1.356926 1.301550 3.290479 2.494832 3.893073 5.043792 3.824898 2.185240 0.000000 4.809211 6.888027 1.403082 4.247059 5.399174 2.356845 3.642318 3.023280 4.119747 3.311042 5.233780 4.410320 0.000000 2.674678 2.687097 4.818418 4.861098 6.337101 3.827236 4.533838 2.430482 1.386078 2.768446 4.563362 5.936583 5.145705 0.000000 4.493429 2.697569 4.168488 4.316748 5.036724 3.803087 4.556066 2.424327 2.758801 1.382924 3.973264 4.922795 4.510836 2.407657 0.000000 3.963862 1.724292 4.997243 5.015504 6.045686 4.304169 5.032466 2.791774 2.382945 2.387563 4.558840 5.872234 5.292240 1.383836 1.385251 0.000000 6.149341 6.450800 4.569556 2.175735 1.363556 4.372535 3.578915 4.276081 5.106721 3.892817 1.363467 2.120107 5.831388 5.571857 4.463996 5.277377 0.000000 6.271438 7.680566 2.381969 5.023499 5.626382 3.652821 4.728521 4.229599 5.426162 4.109190 5.999663 4.791511 1.490965 6.312818 5.204343 6.203061 6.298292 0.000000 7.046476 8.076583 2.782049 4.854983 4.942529 4.155698 4.907686 4.742820 6.069106 4.380631 5.791894 4.280254 2.511427 6.912545 5.464377 6.639292 5.811559 1.325070 0.000000 2.647546 6.498227 2.058727 3.383874 5.362680 1.099607 2.126646 2.144426 2.698840 3.366136 4.300625 4.243283 2.553522 4.064139 4.535702 4.801682 5.384339 3.998568 4.738788 0.000000 4.276044 7.766384 2.583276 2.069589 3.928948 2.149524 1.091309 3.445018 4.262837 4.286493 3.317468 2.695063 3.805705 5.546264 5.559404 6.082404 4.203388 4.782924 4.919087 2.438058 0.000000 3.016549 6.586466 3.299745 2.069256 4.253431 2.154450 1.089939 2.762514 3.102263 3.791734 2.675564 3.326568 4.462302 4.276217 4.801099 4.991375 3.943398 5.677005 5.951952 2.420989 1.755754 0.000000 4.853662 4.827031 2.463205 3.077970 3.616780 2.704673 3.435204 2.139739 3.360474 1.082063 3.306749 3.275420 3.025820 3.850432 2.129581 3.364648 3.611039 3.488185 3.499753 3.681107 4.213141 4.128203 0.000000 4.286637 5.354204 4.450584 2.147291 3.298380 3.593750 2.818925 3.205853 3.497829 3.382381 1.077010 3.212901 5.659041 3.951384 3.842461 4.100067 2.234831 6.596430 6.555803 4.364312 3.745369 2.580737 3.731910 0.000000 6.265236 8.131773 2.883003 2.133799 2.123356 3.430883 2.791944 4.337181 5.572405 4.355700 3.215375 1.079277 4.106323 6.586426 5.575082 6.573753 3.172530 4.310434 3.719523 4.260578 2.615884 3.763690 3.689477 4.195568 0.000000 4.443924 6.038620 2.073997 4.627538 5.830685 2.566582 4.041899 2.668426 3.581927 2.865468 5.394968 4.965827 1.100150 4.424366 3.854878 4.522576 6.055598 2.117525 3.181371 2.726200 4.440791 4.705420 2.831762 5.663126 4.861714 0.000000 4.804014 7.603177 2.063030 4.823240 6.185623 2.720274 3.943343 3.614103 4.499718 4.197396 5.910359 5.075850 1.100883 5.630698 5.384797 5.993345 6.626543 2.129301 3.249158 2.465877 3.900966 4.656394 4.049599 6.270706 4.668933 1.758200 0.000000 2.802586 2.839073 5.774195 5.735299 7.283672 4.691581 5.319931 3.405522 2.146827 3.849013 5.375186 6.885796 6.055037 1.080586 3.389688 2.148122 6.433796 7.276850 7.942566 4.759475 6.300227 4.890663 4.931005 4.623813 7.551503 5.305795 6.427974 0.000000 5.573907 2.849959 4.795944 4.899147 5.168854 4.660355 5.355200 3.400333 3.839379 2.142412 4.460866 5.275301 5.082453 3.387160 1.080619 2.145791 4.644501 5.506906 5.592030 5.469717 6.323224 5.692201 2.453697 4.452960 5.929950 4.453352 6.049095 4.283729 0.000000 6.880264 6.487378 5.559625 3.230034 2.137194 5.345154 4.601270 5.054577 5.760707 4.513567 2.196799 3.145944 6.764736 6.007062 4.801561 5.559611 1.078322 7.171172 6.628893 6.358980 5.260351 4.859541 4.277328 2.750050 4.160319 6.904039 7.608799 6.809856 4.809370 0.000000 6.854728 8.164733 3.347726 6.078256 6.695098 4.510685 5.694752 4.998431 6.071584 4.886042 7.036145 5.876677 2.174252 6.888268 5.852014 6.777578 7.352312 1.085261 2.087608 4.687136 5.727061 6.592467 4.352131 7.582935 5.373376 2.520640 2.474740 7.796735 6.116119 8.201580 0.000000 8.103018 8.826368 3.862453 5.813411 5.616998 5.236002 5.955148 5.768803 7.086064 5.290460 6.701016 5.097932 3.484961 7.859492 6.261615 7.485159 6.571503 2.094023 1.080965 5.802478 5.924705 7.010647 4.361468 7.507861 4.489178 4.073940 4.132570 8.894028 6.248606 7.313377 2.413781 0.000000 6.820689 7.861576 2.503874 3.993901 3.888377 3.803735 4.268938 4.428805 5.811079 4.035468 4.912413 3.269174 2.803124 6.674832 5.175820 6.391837 4.831126 2.114731 1.081144 4.557954 4.298392 5.339890 3.073487 5.761205 2.729125 3.513604 3.619072 7.728233 5.308154 5.658236 3.068836 1.840076 0.000000 C14H14Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3669172 0.2202205 0.2067803 0 0 0 0 0 0 0 0 0 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:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.407300 0.000000 4.470997 6.732691 0.000000 4.569989 6.543538 2.906993 0.000000 6.602197 7.129377 4.178822 2.224798 0.000000 3.121980 6.074053 1.417381 2.492735 4.338399 0.000000 3.592847 6.746922 2.369489 1.452526 3.620625 1.539552 0.000000 2.751327 4.554125 2.436932 2.955999 4.514674 1.521342 2.528395 0.000000 1.767003 4.005392 3.722189 3.872072 5.552429 2.560929 3.323647 1.396397 0.000000 4.031448 4.014514 2.804966 3.251001 4.100596 2.526925 3.386665 1.398029 2.387544 0.000000 4.764681 5.933337 4.051336 1.382773 2.256858 3.443271 2.533113 3.338026 3.931930 3.420248 0.000000 5.807041 7.203166 3.061423 1.369250 1.314039 3.266452 2.520702 3.797067 4.934501 3.692401 2.205065 0.000000 4.918490 6.969296 1.422754 4.306592 5.434751 2.389910 3.671927 3.063669 4.190552 3.320369 5.369955 4.399030 0.000000 2.704868 2.716705 4.858890 4.809554 6.159422 3.847179 4.547991 2.441694 1.391682 2.783302 4.531950 5.794193 5.219824 0.000000 4.539466 2.727973 4.181973 4.311679 4.864377 3.818674 4.589409 2.435421 2.773191 1.389096 4.083078 4.758563 4.535942 2.423201 0.000000 4.000016 1.755315 5.022297 4.975295 5.843178 4.318881 5.052049 2.798822 2.389496 2.394525 4.582592 5.701121 5.343018 1.390112 1.391157 0.000000 6.051251 6.342818 4.662186 2.194007 1.377764 4.409716 3.608403 4.266760 5.015649 3.930489 1.370420 2.141791 5.945709 5.446376 4.445260 5.176708 0.000000 6.370611 7.700432 2.400965 5.083291 5.659645 3.683552 4.761739 4.241088 5.466934 4.070514 6.141283 4.773159 1.497750 6.346046 5.168871 6.200180 6.421412 0.000000 7.097768 8.003547 2.782492 4.890775 4.954723 4.162577 4.923558 4.704361 6.049956 4.278467 5.904647 4.239111 2.513379 6.871644 5.348674 6.553819 5.912090 1.329629 0.000000 2.716062 6.557113 2.067893 3.403408 5.376044 1.097569 2.138553 2.155339 2.735206 3.369192 4.339830 4.246262 2.569677 4.103726 4.552534 4.828124 5.413914 4.025905 4.754000 0.000000 4.326042 7.809756 2.549701 2.083394 3.983900 2.148749 1.091609 3.457150 4.289184 4.289117 3.327171 2.747913 3.793305 5.573742 5.568659 6.096986 4.236949 4.777822 4.906697 2.461698 0.000000 3.002454 6.675398 3.314091 2.076289 4.285194 2.162362 1.090329 2.806052 3.129604 3.861180 2.667406 3.360389 4.491786 4.318836 4.877718 5.050961 3.953977 5.710136 5.967516 2.423844 1.770272 0.000000 4.885652 4.872759 2.429910 3.125707 3.561494 2.693544 3.461331 2.135816 3.366095 1.082747 3.512642 3.157480 2.985712 3.865966 2.145064 3.378958 3.741383 3.401218 3.355981 3.655433 4.189201 4.187262 0.000000 4.207813 5.544418 4.587338 2.153596 3.316900 3.678755 2.827588 3.354113 3.547304 3.652636 1.077296 3.230323 5.832184 4.028739 4.117468 4.278651 2.244674 6.776021 6.700551 4.411733 3.728685 2.543958 4.036481 0.000000 6.226170 7.910481 2.761113 2.140047 2.139434 3.360031 2.810068 4.185285 5.437554 4.128382 3.232418 1.078534 3.991463 6.412484 5.324871 6.345483 3.195297 4.174981 3.558386 4.237601 2.685416 3.803652 3.431773 4.208428 0.000000 4.515806 6.129215 2.079397 4.662155 5.830609 2.561749 4.045446 2.685918 3.629606 2.875076 5.518683 4.919199 1.100494 4.488421 3.890059 4.577394 6.147767 2.129862 3.177569 2.690763 4.408753 4.710171 2.804662 5.841261 4.711298 0.000000 4.962165 7.729032 2.071264 4.873854 6.225073 2.762940 3.967147 3.680260 4.613669 4.227294 6.023453 5.075971 1.101338 5.752039 5.438615 6.084480 6.725617 2.143697 3.263589 2.507277 3.883085 4.679571 4.018300 6.411042 4.588752 1.768436 0.000000 2.827273 2.862591 5.820313 5.670633 7.092156 4.713701 5.329274 3.417953 2.153939 3.864318 5.303123 6.742788 6.140644 1.081027 3.404940 2.155553 6.272267 7.324369 7.913214 4.807921 6.333707 4.923394 4.946958 4.637109 7.390275 5.378616 6.568664 0.000000 5.621030 2.869996 4.807685 4.912214 4.998678 4.679730 5.396853 3.415218 3.854957 2.153543 4.610100 5.110817 5.098174 3.401204 1.081817 2.150459 4.664236 5.453261 5.452757 5.485634 6.331954 5.778761 2.482343 4.770489 5.660664 4.487680 6.088264 4.296583 0.000000 6.764611 6.376617 5.668672 3.249228 2.149237 5.390676 4.630979 5.060409 5.669575 4.584988 2.205044 3.167208 6.901343 5.876710 4.816548 5.469069 1.078818 7.321437 6.756675 6.391247 5.291246 4.866983 4.453971 2.764888 4.183922 7.024436 7.726016 6.629306 4.877445 0.000000 6.980043 8.218584 3.370420 6.141886 6.730324 4.548698 5.730885 5.028643 6.138877 4.868119 7.186173 5.860771 2.183141 6.954007 5.841889 6.806411 7.482390 1.087733 2.100532 4.719883 5.721767 6.629155 4.284250 7.776631 5.243003 2.550572 2.490688 7.880876 6.084698 8.362543 0.000000 8.159231 8.730089 3.865035 5.839947 5.611999 5.245108 5.968194 5.728746 7.065082 5.179968 6.804717 5.044078 3.494743 7.811320 6.127647 7.384797 6.660816 2.104225 1.083545 5.824484 5.910061 7.024253 4.213742 7.647678 4.321788 4.084423 4.157067 8.858261 6.081108 7.432775 2.437833 0.000000 6.807535 7.732693 2.465207 3.999094 3.893455 3.766748 4.250568 4.337686 5.730506 3.887244 4.990454 3.210189 2.777306 6.570381 5.013227 6.249247 4.910873 2.107721 1.083110 4.532954 4.260929 5.320617 2.893400 5.860181 2.546736 3.472725 3.603828 7.631055 5.132496 5.764557 3.072890 1.852703 0.000000 C14H14Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3571899 0.2207675 0.2095837 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= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1672.1677682086 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0396271855 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1677.3392618119 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0401684387 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1677.8866577389 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0401641079 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1678.0366147490 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0401811599 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1678.6644974721 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402364880 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1679.0029723568 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402624669 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1679.0157132527 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402680851 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1679.1466836940 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402840266 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1679.1688732853 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402869578 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1679.2268967027 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402939391 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1679.2558036303 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402968188 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1679.2689075633 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402983895 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= 518 RedAO= T EigKep= 1.38D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 6.61D-07 NBFU= 516 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= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1646.79590033562 -1646.96502903688 -0.169128701264 -1647.24227703442 -0.277247997543 -1647.26475474185 -0.022477707431 -1647.27827710412 -0.013522362271 -1647.27908331741 -0.000806213287 -1647.27915599459 -0.000072677182 -1647.27916508322 -0.000009088622 -1647.27916606983 -0.000000986614 -1647.27916618054 -0.000000110714 -1647.27916618656 -0.000000006016 -1647.27916618739 -0.000000000829 -1647.27916618723 0.000000000157 -1647.27916618753 -0.000000000295 -1647.27916618748 0.000000000052 -1647.27916619 15 1.642535541404e+03 -7.251635187215e+03 2.274967530289e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 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. 4.14743860e-01 -1.38440682e+00 6.39660452e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 1 1 -0.003772385 0.000714168 -0.014019562 0.011865534 -0.008016739 0.002608767 -0.007717901 -0.000066999 0.007256105 -0.000743950 0.002078654 -0.005388045 -0.004365217 -0.001119663 0.014454040 0.001455605 -0.003635288 -0.009083452 -0.003565361 0.001466274 -0.007995059 0.000141206 0.001368380 0.000954381 0.002025226 -0.000732663 0.004793033 -0.001350224 0.001880175 0.004704666 0.005346620 -0.009710178 -0.004937906 -0.007714346 0.015167601 0.000195291 0.005645671 0.008499242 -0.000688694 0.002626105 -0.002138322 -0.004089662 0.000547920 0.000428439 0.005461417 -0.005293477 0.003192721 -0.001031771 0.004005302 -0.012102179 0.004599051 0.001608771 0.002594493 -0.000577450 -0.002115998 -0.001374711 0.004558276 -0.000161327 0.000653030 0.001131973 -0.000012349 0.001358067 0.000918412 0.000908890 -0.000812465 -0.000391310 -0.001527684 0.001073749 -0.000702713 0.000085673 0.000415368 -0.000424168 0.000808866 0.000439601 -0.000695544 0.000584291 -0.001731314 -0.000070901 -0.001078032 0.000086979 -0.001432357 0.000258179 -0.000239023 -0.000420936 0.000743531 -0.000468871 0.000797370 0.000209487 -0.000608351 0.000262840 0.001063603 0.001545859 -0.000432630 -0.000011828 0.001536560 0.001537715 -0.000500399 -0.001742594 -0.001851177 0.015167601 0.004413438 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1647.28213371283 -1647.28213452282 -0.000000809987 -1647.28213452965 -0.000000006834 -1647.28213453184 -0.000000002195 -1647.28213453204 -0.000000000198 -1647.28213453199 0.000000000049 -1647.28213453212 -0.000000000131 -1647.28213453206 0.000000000059 -1647.28213453203 0.000000000037 -1647.28213453 9 1.642016931312e+03 -7.236053095677e+03 2.267525420659e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 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) PT65141.600S Fri Nov 19 15:06:08 2021 2.15741336e-01 -1.41127987e+00 7.41932808e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1647.2821345 2.175E-9 4.87E-6 -4.9743796,7.1481445,-2.1737648,-1.3153233,8.3250233,2.5413038 C01 [X(C14H14Cl2N2O1)] 0.4055409 0.9113502 -1.2624171 -0.000000205 0.000000145 -0.000003286 -0.000002669 0.000001671 -0.000000120 -0.000001053 -0.000000369 0.000008060 0.000003830 0.000009694 -0.000002752 -0.000014436 -0.000004329 0.000000003 0.000000439 -0.000008060 -0.000009206 0.000009655 0.000000050 0.000010419 -0.000004971 0.000004738 0.000003857 0.000000647 -0.000001438 -0.000002159 -0.000004182 0.000002722 -0.000000000 -0.000010418 -0.000008301 -0.000017626 0.000000736 0.000006075 0.000001865 0.000001215 0.000006793 0.000001355 -0.000001370 0.000001203 -0.000001690 0.000000018 -0.000000371 -0.000000429 0.000011848 -0.000007461 0.000005034 0.000017081 0.000001254 0.000013605 -0.000001189 -0.000005373 -0.000006290 0.000000770 0.000000030 -0.000004811 -0.000000269 0.000000624 -0.000000170 -0.000002610 -0.000000592 -0.000003582 -0.000001794 -0.000000401 -0.000003450 0.000000851 -0.000000124 0.000001243 -0.000000712 -0.000001308 0.000000861 -0.000000221 -0.000000566 0.000001247 0.000001606 -0.000000969 -0.000000412 -0.000000658 -0.000000605 -0.000001429 -0.000000032 0.000000157 -0.000000748 -0.000000807 0.000001819 0.000002018 0.000001372 0.000000505 0.000000184 0.000000282 0.000002157 0.000002739 -0.000001153 0.000001013 0.000002541 -0.000001603 -0.000000382 0.000003128 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS22 PAULAPLA Optimization imazalil CONF17 gas EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imazalil CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 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 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imazalil/gas/CONF17/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 19 19 9 16 6 13 7 11 12 12 17 7 8 20 21 22 9 10 14 15 23 17 24 25 18 26 27 16 28 16 29 30 19 31 32 33 1.767 1.7553 1.4174 1.4228 1.4525 1.3828 1.3693 1.314 1.3778 1.5396 1.5213 1.0976 1.0916 1.0903 1.3964 1.398 1.3917 1.3891 1.0827 1.3704 1.0773 1.0785 1.4977 1.1005 1.1013 1.3901 1.081 1.3912 1.0818 1.0788 1.3296 1.0877 1.0835 1.0831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.5928 126.595 126.5575 106.4987 105.4129 106.4421 111.9949 109.9688 111.385 107.1855 109.7109 112.8073 109.1272 108.6389 108.2984 109.4294 108.4521 122.6772 119.8369 117.3859 120.4049 117.3196 122.2705 121.8088 118.2918 119.8973 105.6685 121.6956 132.6353 112.0028 121.4656 126.5311 110.5663 110.3421 109.6331 109.1605 110.2014 106.867 118.4037 120.6532 120.9429 118.917 120.7753 120.3048 119.0133 119.7763 121.2102 110.4135 121.5882 127.9974 125.3768 114.2778 120.3408 121.0403 121.4186 117.5412 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 13 13 13 6 6 6 11 11 11 12 12 12 7 7 12 12 7 7 11 11 17 17 12 12 3 3 3 8 8 8 20 20 20 3 3 7 7 20 20 6 6 10 10 6 6 9 9 1 1 8 8 8 8 23 23 4 4 24 24 3 3 26 26 27 27 9 9 28 28 10 10 29 29 13 13 31 31 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 6 6 6 13 13 13 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 7 8 20 18 26 27 6 21 22 6 21 22 17 24 17 24 5 25 5 25 4 25 11 30 4 21 22 4 21 22 4 21 22 9 10 9 10 9 10 1 14 1 14 15 23 15 23 16 28 16 28 16 29 16 29 5 30 5 30 19 31 19 31 19 31 2 15 2 15 2 14 2 14 32 33 32 33 -162.8091 75.2377 -47.0237 -165.2695 -44.4069 73.0325 -96.4073 143.1727 25.1041 75.8805 -44.5395 -162.608 174.1116 -5.6318 0.5667 -179.1768 -174.1634 5.5716 -0.6152 179.1197 0.3892 -179.3295 -0.0104 -179.7009 -66.3706 54.5231 172.5668 55.9686 176.8623 -65.094 175.9851 -63.1212 54.9225 -158.3634 25.3698 82.558 -93.7088 -35.9549 147.7783 2.0583 -177.1001 178.4114 -0.747 177.1154 -2.3555 0.6541 -178.8168 -178.7734 1.0724 0.4096 -179.7446 -0.2319 -179.6155 179.2307 -0.1529 -0.3547 179.3107 179.3486 -0.986 7.1743 -173.6094 -114.3886 64.8278 128.5366 -52.247 179.8947 0.0454 0.0493 -179.8 -179.9791 -0.131 -0.5926 179.2556 179.3234 -0.6609 0.1511 -179.8333 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00282 0.00331 0.00350 0.00419 0.00589 0.00635 0.01095 0.01329 0.01673 0.01724 0.01772 0.01856 0.02012 0.02101 0.02320 0.02476 0.02542 0.02696 0.02966 0.03100 0.03278 0.04117 0.04390 0.05159 0.05201 0.05283 0.06033 0.06112 0.07006 0.07198 0.07213 0.08427 0.10084 0.10250 0.10326 0.10619 0.11324 0.11355 0.11575 0.11704 0.12009 0.12341 0.13264 0.14005 0.15290 0.16074 0.16758 0.17739 0.18293 0.18858 0.19338 0.20046 0.21385 0.22877 0.23284 0.24011 0.24244 0.24663 0.25232 0.25334 0.25802 0.29590 0.30332 0.30799 0.31301 0.32103 0.33403 0.33769 0.34269 0.34407 0.34536 0.34924 0.35784 0.35854 0.36247 0.36482 0.36506 0.36894 0.36990 0.37279 0.37688 0.38846 0.40043 0.40719 0.42338 0.43995 0.44121 0.46105 0.46437 0.48542 0.50843 0.57061 0.62787 Angle between quadratic step and forces= 64.19 degrees. 1 2 0.00020629 0.00000002 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 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3.33915 3.31706 2.67846 2.68861 2.74488 2.61306 2.58751 2.48317 2.60360 2.90933 2.87492 2.07410 2.06284 2.06042 2.63881 2.64189 2.62990 2.62501 2.04610 2.58972 2.03579 2.03813 2.83034 2.07963 2.08123 2.62693 2.04284 2.62891 2.04434 2.03867 2.51264 2.05552 2.04760 2.04678 2.00002 2.20950 2.20884 1.85875 1.83980 1.85777 1.95468 1.91932 1.94404 1.87074 1.91482 1.96886 1.90463 1.89611 1.89016 1.90990 1.89285 2.14112 2.09155 2.04877 2.10146 2.04761 2.13402 2.12596 2.06458 2.09260 1.84426 2.12399 2.31492 1.95482 2.11997 2.20838 1.92975 1.92583 1.91346 1.90521 1.92338 1.86518 2.06654 2.10579 2.11085 2.07549 2.10793 2.09972 2.07717 2.09049 2.11552 1.92708 2.12211 2.23398 2.18824 1.99452 2.10034 2.11255 2.11915 2.05148 -2.84155 1.31315 -0.82072 -2.88450 -0.77505 1.27466 -1.68262 2.49883 0.43815 1.32437 -0.77736 -2.83805 3.03882 -0.09829 0.00989 -3.12722 -3.03972 0.09724 -0.01074 3.12623 0.00679 -3.12989 -0.00018 -3.13637 -1.15838 0.95161 3.01186 0.97684 3.08683 -1.13610 3.07152 -1.10167 0.95858 -2.76396 0.44279 1.44091 -1.63553 -0.62753 2.57922 0.03592 -3.09098 3.11387 -0.01304 3.09125 -0.04111 0.01142 -3.12094 -3.12018 0.01872 0.00715 -3.13713 -0.00405 -3.13488 3.12817 -0.00267 -0.00619 3.12956 3.13022 -0.01721 0.12521 -3.03005 -1.99646 1.13146 2.24339 -0.91188 3.13975 0.00079 0.00086 -3.13810 -3.14123 -0.00229 -0.01034 3.12860 3.12978 -0.01154 0.00264 -3.13868 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 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-0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00003 0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00005 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00003 -0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00004 -0.00003 0.00010 0.00011 0.00011 -0.00029 -0.00029 -0.00029 0.00001 -0.00002 0.00002 -0.00003 -0.00007 -0.00002 -0.00014 -0.00003 -0.00010 0.00000 0.00006 0.00009 0.00002 0.00005 0.00007 0.00004 -0.00014 -0.00004 -0.00002 0.00002 -0.00003 -0.00004 -0.00000 -0.00005 -0.00001 0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00002 -0.00005 -0.00004 0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00015 0.00004 0.00003 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 3.33917 3.31704 2.67849 2.68862 2.74486 2.61308 2.58752 2.48318 2.60360 2.90931 2.87491 2.07410 2.06285 2.06043 2.63882 2.64189 2.62990 2.62502 2.04610 2.58974 2.03579 2.03813 2.83032 2.07964 2.08123 2.62695 2.04285 2.62892 2.04434 2.03867 2.51264 2.05552 2.04761 2.04678 2.00000 2.20947 2.20887 1.85876 1.83981 1.85776 1.95466 1.91931 1.94405 1.87075 1.91483 1.96887 1.90465 1.89611 1.89017 1.90991 1.89280 2.14112 2.09155 2.04876 2.10146 2.04761 2.13402 2.12597 2.06459 2.09259 1.84426 2.12400 2.31491 1.95482 2.11999 2.20837 1.92973 1.92583 1.91346 1.90523 1.92339 1.86518 2.06655 2.10578 2.11085 2.07551 2.10790 2.09973 2.07719 2.09051 2.11549 1.92708 2.12212 2.23397 2.18826 1.99454 2.10031 2.11254 2.11919 2.05145 -2.84145 1.31325 -0.82061 -2.88479 -0.77533 1.27437 -1.68261 2.49881 0.43817 1.32433 -0.77743 -2.83807 3.03868 -0.09833 0.00979 -3.12722 -3.03966 0.09733 -0.01072 3.12628 0.00687 -3.12985 -0.00032 -3.13641 -1.15840 0.95163 3.01183 0.97679 3.08682 -1.13616 3.07151 -1.10165 0.95855 -2.76400 0.44276 1.44089 -1.63554 -0.62758 2.57918 0.03595 -3.09096 3.11389 -0.01303 3.09123 -0.04112 0.01141 -3.12095 -3.12020 0.01870 0.00715 -3.13714 -0.00405 -3.13489 3.12816 -0.00268 -0.00604 3.12960 3.13026 -0.01729 0.12513 -3.03014 -1.99653 1.13138 2.24329 -0.91197 3.13974 0.00078 0.00085 -3.13811 -3.14121 -0.00227 -0.01032 3.12862 3.12979 -0.01151 0.00264 -3.13866 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000938 0.000206 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.707948e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 19 19 9 16 6 13 7 11 12 12 17 7 8 20 21 22 9 10 14 15 23 17 24 25 18 26 27 16 28 16 29 30 19 31 32 33 1.767 1.7553 1.4174 1.4228 1.4525 1.3828 1.3693 1.314 1.3778 1.5396 1.5213 1.0976 1.0916 1.0903 1.3964 1.398 1.3917 1.3891 1.0827 1.3704 1.0773 1.0785 1.4977 1.1005 1.1013 1.3901 1.081 1.3912 1.0818 1.0788 1.3296 1.0877 1.0835 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.5928 126.595 126.5575 106.4987 105.4129 106.4421 111.9949 109.9688 111.385 107.1855 109.7109 112.8073 109.1272 108.6389 108.2984 109.4294 108.4521 122.6772 119.8369 117.3859 120.4049 117.3196 122.2705 121.8088 118.2918 119.8973 105.6685 121.6956 132.6353 112.0028 121.4656 126.5311 110.5663 110.3421 109.6331 109.1605 110.2014 106.867 118.4037 120.6532 120.9429 118.917 120.7753 120.3048 119.0133 119.7763 121.2102 110.4135 121.5882 127.9974 125.3768 114.2778 120.3408 121.0403 121.4186 117.5412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 13 13 13 6 6 6 11 11 11 12 12 12 7 7 12 12 7 7 11 11 17 17 12 12 3 3 3 8 8 8 20 20 20 3 3 7 7 20 20 6 6 10 10 6 6 9 9 1 1 8 8 8 8 23 23 4 4 24 24 3 3 26 26 27 27 9 9 28 28 10 10 29 29 13 13 31 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 6 6 6 13 13 13 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 7 8 20 18 26 27 6 21 22 6 21 22 17 24 17 24 5 25 5 25 4 25 11 30 4 21 22 4 21 22 4 21 22 9 10 9 10 9 10 1 14 1 14 15 23 15 23 16 28 16 28 16 29 16 29 5 30 5 30 19 31 19 31 19 31 2 15 2 15 2 14 2 14 32 33 32 -162.8091 75.2377 -47.0237 -165.2695 -44.4069 73.0325 -96.4073 143.1727 25.1041 75.8805 -44.5395 -162.608 174.1116 -5.6318 0.5667 -179.1768 -174.1634 5.5716 -0.6152 179.1197 0.3892 -179.3295 -0.0104 -179.7009 -66.3706 54.5231 172.5668 55.9686 176.8623 -65.094 175.9851 -63.1212 54.9225 -158.3634 25.3698 82.558 -93.7088 -35.9549 147.7783 2.0583 -177.1001 178.4114 -0.747 177.1154 -2.3555 0.6541 -178.8168 -178.7734 1.0724 0.4096 -179.7446 -0.2319 -179.6155 179.2307 -0.1529 -0.3547 179.3107 179.3486 -0.986 7.1743 -173.6094 -114.3886 64.8278 128.5366 -52.247 179.8947 0.0454 0.0493 -179.8 -179.9791 -0.131 -0.5926 179.2556 179.3234 -0.6609 0.1511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 537 A 518 A 518 830 537 77 77 1679.2689075633 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402983895 0.000000 5.407300 0.000000 4.470997 6.732691 0.000000 4.569989 6.543538 2.906993 0.000000 6.602197 7.129377 4.178822 2.224798 0.000000 3.121980 6.074053 1.417381 2.492735 4.338399 0.000000 3.592847 6.746922 2.369489 1.452526 3.620625 1.539552 0.000000 2.751327 4.554125 2.436932 2.955999 4.514674 1.521342 2.528395 0.000000 1.767003 4.005392 3.722189 3.872072 5.552429 2.560929 3.323647 1.396397 0.000000 4.031448 4.014514 2.804966 3.251001 4.100596 2.526925 3.386665 1.398029 2.387544 0.000000 4.764681 5.933337 4.051336 1.382773 2.256858 3.443271 2.533113 3.338026 3.931930 3.420248 0.000000 5.807041 7.203166 3.061423 1.369250 1.314039 3.266452 2.520702 3.797067 4.934501 3.692401 2.205065 0.000000 4.918490 6.969296 1.422754 4.306592 5.434751 2.389910 3.671927 3.063669 4.190552 3.320369 5.369955 4.399030 0.000000 2.704868 2.716705 4.858890 4.809554 6.159422 3.847179 4.547991 2.441694 1.391682 2.783302 4.531950 5.794193 5.219824 0.000000 4.539466 2.727973 4.181973 4.311679 4.864377 3.818674 4.589409 2.435421 2.773191 1.389096 4.083078 4.758563 4.535942 2.423201 0.000000 4.000016 1.755315 5.022297 4.975295 5.843178 4.318881 5.052049 2.798822 2.389496 2.394525 4.582592 5.701121 5.343018 1.390112 1.391157 0.000000 6.051251 6.342818 4.662186 2.194007 1.377764 4.409716 3.608403 4.266760 5.015649 3.930489 1.370420 2.141791 5.945709 5.446376 4.445260 5.176708 0.000000 6.370611 7.700432 2.400965 5.083291 5.659645 3.683552 4.761739 4.241088 5.466934 4.070514 6.141283 4.773159 1.497750 6.346046 5.168871 6.200180 6.421412 0.000000 7.097768 8.003547 2.782492 4.890775 4.954723 4.162577 4.923558 4.704361 6.049956 4.278467 5.904647 4.239111 2.513379 6.871644 5.348674 6.553819 5.912090 1.329629 0.000000 2.716062 6.557113 2.067893 3.403408 5.376044 1.097569 2.138553 2.155339 2.735206 3.369192 4.339830 4.246262 2.569677 4.103726 4.552534 4.828124 5.413914 4.025905 4.754000 0.000000 4.326042 7.809756 2.549701 2.083394 3.983900 2.148749 1.091609 3.457150 4.289184 4.289117 3.327171 2.747913 3.793305 5.573742 5.568659 6.096986 4.236949 4.777822 4.906697 2.461698 0.000000 3.002454 6.675398 3.314091 2.076289 4.285194 2.162362 1.090329 2.806052 3.129604 3.861180 2.667406 3.360389 4.491786 4.318836 4.877718 5.050961 3.953977 5.710136 5.967516 2.423844 1.770272 0.000000 4.885652 4.872759 2.429910 3.125707 3.561494 2.693544 3.461331 2.135816 3.366095 1.082747 3.512642 3.157480 2.985712 3.865966 2.145064 3.378958 3.741383 3.401218 3.355981 3.655433 4.189201 4.187262 0.000000 4.207813 5.544418 4.587338 2.153596 3.316900 3.678755 2.827588 3.354113 3.547304 3.652636 1.077296 3.230323 5.832184 4.028739 4.117468 4.278651 2.244674 6.776021 6.700551 4.411733 3.728685 2.543958 4.036481 0.000000 6.226170 7.910481 2.761113 2.140047 2.139434 3.360031 2.810068 4.185285 5.437554 4.128382 3.232418 1.078534 3.991463 6.412484 5.324871 6.345483 3.195297 4.174981 3.558386 4.237601 2.685416 3.803652 3.431773 4.208428 0.000000 4.515806 6.129215 2.079397 4.662155 5.830609 2.561749 4.045446 2.685918 3.629606 2.875076 5.518683 4.919199 1.100494 4.488421 3.890059 4.577394 6.147767 2.129862 3.177569 2.690763 4.408753 4.710171 2.804662 5.841261 4.711298 0.000000 4.962165 7.729032 2.071264 4.873854 6.225073 2.762940 3.967147 3.680260 4.613669 4.227294 6.023453 5.075971 1.101338 5.752039 5.438615 6.084480 6.725617 2.143697 3.263589 2.507277 3.883085 4.679571 4.018300 6.411042 4.588752 1.768436 0.000000 2.827273 2.862591 5.820313 5.670633 7.092156 4.713701 5.329274 3.417953 2.153939 3.864318 5.303123 6.742788 6.140644 1.081027 3.404940 2.155553 6.272267 7.324369 7.913214 4.807921 6.333707 4.923394 4.946958 4.637109 7.390275 5.378616 6.568664 0.000000 5.621030 2.869996 4.807685 4.912214 4.998678 4.679730 5.396853 3.415218 3.854957 2.153543 4.610100 5.110817 5.098174 3.401204 1.081817 2.150459 4.664236 5.453261 5.452757 5.485634 6.331954 5.778761 2.482343 4.770489 5.660664 4.487680 6.088264 4.296583 0.000000 6.764611 6.376617 5.668672 3.249228 2.149237 5.390676 4.630979 5.060409 5.669575 4.584988 2.205044 3.167208 6.901343 5.876710 4.816548 5.469069 1.078818 7.321437 6.756675 6.391247 5.291246 4.866983 4.453971 2.764888 4.183922 7.024436 7.726016 6.629306 4.877445 0.000000 6.980043 8.218584 3.370420 6.141886 6.730324 4.548698 5.730885 5.028643 6.138877 4.868119 7.186173 5.860771 2.183141 6.954007 5.841889 6.806411 7.482390 1.087733 2.100532 4.719883 5.721767 6.629155 4.284250 7.776631 5.243003 2.550572 2.490688 7.880876 6.084698 8.362543 0.000000 8.159231 8.730089 3.865035 5.839947 5.611999 5.245108 5.968194 5.728746 7.065082 5.179968 6.804717 5.044078 3.494743 7.811320 6.127647 7.384797 6.660816 2.104225 1.083545 5.824484 5.910061 7.024253 4.213742 7.647678 4.321788 4.084423 4.157067 8.858261 6.081108 7.432775 2.437833 0.000000 6.807535 7.732693 2.465207 3.999094 3.893455 3.766748 4.250568 4.337686 5.730506 3.887244 4.990454 3.210189 2.777306 6.570381 5.013227 6.249247 4.910873 2.107721 1.083110 4.532954 4.260929 5.320617 2.893400 5.860181 2.546736 3.472725 3.603828 7.631055 5.132496 5.764557 3.072890 1.852703 0.000000 C14H14Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3571899 0.2207675 0.2095837 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= 518 RedAO= T EigKep= 1.38D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 6.61D-07 NBFU= 516 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= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.28213453201 -1647.28213453 1 1.642016931516e+03 -7.236053094246e+03 2.267525419025e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 10178 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 840000000 NMat= 99 IRICut= 247 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= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.98% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.38D-14 1.00D-09 XBig12= 2.28D+02 5.28D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.38D-14 1.00D-09 XBig12= 5.69D+01 1.28D+00. 99 vectors produced by pass 2 Test12= 3.38D-14 1.00D-09 XBig12= 5.26D-01 7.60D-02. 99 vectors produced by pass 3 Test12= 3.38D-14 1.00D-09 XBig12= 3.34D-03 6.24D-03. 99 vectors produced by pass 4 Test12= 3.38D-14 1.00D-09 XBig12= 9.35D-06 3.00D-04. 95 vectors produced by pass 5 Test12= 3.38D-14 1.00D-09 XBig12= 1.72D-08 1.42D-05. 45 vectors produced by pass 6 Test12= 3.38D-14 1.00D-09 XBig12= 2.31D-11 3.22D-07. 3 vectors produced by pass 7 Test12= 3.38D-14 1.00D-09 XBig12= 2.76D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 638 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.399 6.917 175.895 4.008 -22.886 197.970 336.304 9.275 260.541 12.897 -55.523 324.531 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT59182.800S Fri Nov 19 16:07:53 2021 2.15741398e-01 -1.41127955e+00 7.41932542e-01 2.28399076e+02 6.91667341e+00 1.75894806e+02 4.00846085e+00 -2.28861891e+01 1.97970157e+02 -4.4132 -1.2292 0.0002 0.0017 0.0031 2.3524 21.9019 27.6233 38.1217 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8980 27.6194 38.1200 42.0354 70.4219 77.8912 106.0509 143.5326 166.8516 170.0944 175.9557 187.0537 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0.2729011 -1647.0092334 -1647.0082892 -1647.0759065 -4.9743804,7.1481441,-2.1737637,-1.3153228,8.3250208,2.5413031 C01 [X(C14H14Cl2N2O1)] 0.405541 0.9113499 -1.2624168 -0.1606879 0.0315351 -0.1744177 0.0341246 -0.0776064 0.0238884 -0.1802107 0.0353737 -0.7209019 -0.6299024 0.3677541 -0.1273242 0.3967065 -0.3094348 0.0843619 -0.1418386 0.085829 -0.1133855 -0.5435997 -0.249334 -0.0194926 0.0184838 -1.3145397 -0.3093827 0.0161823 -0.3492223 -0.5178486 -0.2229851 -0.0481952 -0.0205781 -0.1690671 -0.2873549 0.3338344 0.1741362 0.3447372 -0.6520598 -0.3313362 -0.0004443 0.0639582 -0.0918119 -0.3912614 0.1100931 0.1479502 0.1262046 -0.5542435 0.405298 -0.199683 -0.1008476 -0.228453 0.8383916 0.2352167 -0.0295388 0.3882141 0.4068314 0.2432297 0.0555731 -0.001709 0.2361689 0.23552 -0.2318299 -0.1070698 -0.2963009 0.4482331 -0.0292739 0.0230656 -0.0745997 -0.0033143 -0.1759332 -0.0074324 -0.0406906 -0.0530245 -0.3427359 0.1672395 -0.092394 0.3072631 -0.1195989 0.0228374 -0.0300412 0.1997802 0.0162402 1.0702201 -0.0051096 -0.0449235 0.0454337 -0.0385501 -0.0538485 -0.0406973 0.0484969 -0.0226353 0.0250493 -0.1737538 -0.0832958 0.0717573 0.1147169 0.1185252 -0.3041774 -0.0417484 -0.1239077 0.0346896 0.0715785 0.0197056 -0.1132438 -0.0093939 0.078918 -0.0933541 -0.2672182 -0.194207 0.5598106 0.3453354 0.311408 0.1799757 0.0088958 0.88853 0.0668224 0.0896648 -0.0784631 0.242169 -0.2765547 0.1199789 -0.1626721 0.1209082 -0.141871 0.0805784 -0.1817229 0.0928566 -0.2442746 -0.2560694 0.1106728 0.0067215 0.1164984 -0.1655455 -0.0082239 0.0247175 -0.0048484 0.0110309 0.89249 -0.60505 0.1894384 -0.631282 0.395578 -0.1060059 0.2366549 -0.1363204 0.1608331 -0.1017604 -0.1142721 -0.0508319 -0.1157149 0.1581201 0.031958 -0.0032439 -0.019882 0.078092 -0.107955 0.1271645 -0.1116391 0.0985809 0.0273891 0.0914985 -0.1515324 0.0903658 0.1499452 -0.2203281 0.1432879 0.0268585 0.0997469 -0.0210965 0.0992034 -0.0088232 0.0308716 -0.1106705 -0.0209851 0.0105499 0.0479346 -0.0076461 -0.054018 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-0.0739274 -0.0131575 0.0344802 -0.0367371 0.0326128 0.1214186 -0.0474176 0.0068652 -0.0189388 0.010798 -0.1011093 0.0338349 -0.0874733 -0.0346953 0.0936207 -0.0715308 0.0122778 -0.0773197 0.0193676 0.0166597 0.0014259 0.0117642 0.0777279 196.4389247|-33.2829586|192.2926103|-6.9401299|-0.0472327|213.5325041 -0.000000206 0.000000147 -0.000003282 -0.000002669 0.000001671 -0.000000119 -0.000001058 -0.000000367 0.000008061 0.000003822 0.000009708 -0.000002767 -0.000014431 -0.000004332 -0.000000011 0.000000439 -0.000008078 -0.000009205 0.000009667 0.000000059 0.000010417 -0.000004973 0.000004745 0.000003851 0.000000654 -0.000001445 -0.000002159 -0.000004185 0.000002725 0.000000005 -0.000010409 -0.000008318 -0.000017623 0.000000735 0.000006065 0.000001893 0.000001217 0.000006793 0.000001354 -0.000001372 0.000001203 -0.000001693 0.000000025 -0.000000374 -0.000000428 0.000011844 -0.000007459 0.000005025 0.000017072 0.000001264 0.000013622 -0.000001186 -0.000005370 -0.000006294 0.000000767 0.000000030 -0.000004805 -0.000000269 0.000000625 -0.000000171 -0.000002614 -0.000000590 -0.000003582 -0.000001794 -0.000000404 -0.000003452 0.000000850 -0.000000123 0.000001244 -0.000000709 -0.000001311 0.000000855 -0.000000221 -0.000000564 0.000001245 0.000001606 -0.000000970 -0.000000411 -0.000000660 -0.000000604 -0.000001431 -0.000000035 0.000000159 -0.000000745 -0.000000807 0.000001819 0.000002019 0.000001372 0.000000510 0.000000178 0.000000283 0.000002158 0.000002739 -0.000001153 0.000001014 0.000002541 -0.000001604 -0.000000384 0.000003128 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 19-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/gas/CONF17/opt-b3lyp #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 imazalil CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 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 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 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 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 537 A 518 A 518 830 537 77 77 1679.2689075633 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402983895 0.000000 5.407300 0.000000 4.470997 6.732691 0.000000 4.569989 6.543538 2.906993 0.000000 6.602197 7.129377 4.178822 2.224798 0.000000 3.121980 6.074053 1.417381 2.492735 4.338399 0.000000 3.592847 6.746922 2.369489 1.452526 3.620625 1.539552 0.000000 2.751327 4.554125 2.436932 2.955999 4.514674 1.521342 2.528395 0.000000 1.767003 4.005392 3.722189 3.872072 5.552429 2.560929 3.323647 1.396397 0.000000 4.031448 4.014514 2.804966 3.251001 4.100596 2.526925 3.386665 1.398029 2.387544 0.000000 4.764681 5.933337 4.051336 1.382773 2.256858 3.443271 2.533113 3.338026 3.931930 3.420248 0.000000 5.807041 7.203166 3.061423 1.369250 1.314039 3.266452 2.520702 3.797067 4.934501 3.692401 2.205065 0.000000 4.918490 6.969296 1.422754 4.306592 5.434751 2.389910 3.671927 3.063669 4.190552 3.320369 5.369955 4.399030 0.000000 2.704868 2.716705 4.858890 4.809554 6.159422 3.847179 4.547991 2.441694 1.391682 2.783302 4.531950 5.794193 5.219824 0.000000 4.539466 2.727973 4.181973 4.311679 4.864377 3.818674 4.589409 2.435421 2.773191 1.389096 4.083078 4.758563 4.535942 2.423201 0.000000 4.000016 1.755315 5.022297 4.975295 5.843178 4.318881 5.052049 2.798822 2.389496 2.394525 4.582592 5.701121 5.343018 1.390112 1.391157 0.000000 6.051251 6.342818 4.662186 2.194007 1.377764 4.409716 3.608403 4.266760 5.015649 3.930489 1.370420 2.141791 5.945709 5.446376 4.445260 5.176708 0.000000 6.370611 7.700432 2.400965 5.083291 5.659645 3.683552 4.761739 4.241088 5.466934 4.070514 6.141283 4.773159 1.497750 6.346046 5.168871 6.200180 6.421412 0.000000 7.097768 8.003547 2.782492 4.890775 4.954723 4.162577 4.923558 4.704361 6.049956 4.278467 5.904647 4.239111 2.513379 6.871644 5.348674 6.553819 5.912090 1.329629 0.000000 2.716062 6.557113 2.067893 3.403408 5.376044 1.097569 2.138553 2.155339 2.735206 3.369192 4.339830 4.246262 2.569677 4.103726 4.552534 4.828124 5.413914 4.025905 4.754000 0.000000 4.326042 7.809756 2.549701 2.083394 3.983900 2.148749 1.091609 3.457150 4.289184 4.289117 3.327171 2.747913 3.793305 5.573742 5.568659 6.096986 4.236949 4.777822 4.906697 2.461698 0.000000 3.002454 6.675398 3.314091 2.076289 4.285194 2.162362 1.090329 2.806052 3.129604 3.861180 2.667406 3.360389 4.491786 4.318836 4.877718 5.050961 3.953977 5.710136 5.967516 2.423844 1.770272 0.000000 4.885652 4.872759 2.429910 3.125707 3.561494 2.693544 3.461331 2.135816 3.366095 1.082747 3.512642 3.157480 2.985712 3.865966 2.145064 3.378958 3.741383 3.401218 3.355981 3.655433 4.189201 4.187262 0.000000 4.207813 5.544418 4.587338 2.153596 3.316900 3.678755 2.827588 3.354113 3.547304 3.652636 1.077296 3.230323 5.832184 4.028739 4.117468 4.278651 2.244674 6.776021 6.700551 4.411733 3.728685 2.543958 4.036481 0.000000 6.226170 7.910481 2.761113 2.140047 2.139434 3.360031 2.810068 4.185285 5.437554 4.128382 3.232418 1.078534 3.991463 6.412484 5.324871 6.345483 3.195297 4.174981 3.558386 4.237601 2.685416 3.803652 3.431773 4.208428 0.000000 4.515806 6.129215 2.079397 4.662155 5.830609 2.561749 4.045446 2.685918 3.629606 2.875076 5.518683 4.919199 1.100494 4.488421 3.890059 4.577394 6.147767 2.129862 3.177569 2.690763 4.408753 4.710171 2.804662 5.841261 4.711298 0.000000 4.962165 7.729032 2.071264 4.873854 6.225073 2.762940 3.967147 3.680260 4.613669 4.227294 6.023453 5.075971 1.101338 5.752039 5.438615 6.084480 6.725617 2.143697 3.263589 2.507277 3.883085 4.679571 4.018300 6.411042 4.588752 1.768436 0.000000 2.827273 2.862591 5.820313 5.670633 7.092156 4.713701 5.329274 3.417953 2.153939 3.864318 5.303123 6.742788 6.140644 1.081027 3.404940 2.155553 6.272267 7.324369 7.913214 4.807921 6.333707 4.923394 4.946958 4.637109 7.390275 5.378616 6.568664 0.000000 5.621030 2.869996 4.807685 4.912214 4.998678 4.679730 5.396853 3.415218 3.854957 2.153543 4.610100 5.110817 5.098174 3.401204 1.081817 2.150459 4.664236 5.453261 5.452757 5.485634 6.331954 5.778761 2.482343 4.770489 5.660664 4.487680 6.088264 4.296583 0.000000 6.764611 6.376617 5.668672 3.249228 2.149237 5.390676 4.630979 5.060409 5.669575 4.584988 2.205044 3.167208 6.901343 5.876710 4.816548 5.469069 1.078818 7.321437 6.756675 6.391247 5.291246 4.866983 4.453971 2.764888 4.183922 7.024436 7.726016 6.629306 4.877445 0.000000 6.980043 8.218584 3.370420 6.141886 6.730324 4.548698 5.730885 5.028643 6.138877 4.868119 7.186173 5.860771 2.183141 6.954007 5.841889 6.806411 7.482390 1.087733 2.100532 4.719883 5.721767 6.629155 4.284250 7.776631 5.243003 2.550572 2.490688 7.880876 6.084698 8.362543 0.000000 8.159231 8.730089 3.865035 5.839947 5.611999 5.245108 5.968194 5.728746 7.065082 5.179968 6.804717 5.044078 3.494743 7.811320 6.127647 7.384797 6.660816 2.104225 1.083545 5.824484 5.910061 7.024253 4.213742 7.647678 4.321788 4.084423 4.157067 8.858261 6.081108 7.432775 2.437833 0.000000 6.807535 7.732693 2.465207 3.999094 3.893455 3.766748 4.250568 4.337686 5.730506 3.887244 4.990454 3.210189 2.777306 6.570381 5.013227 6.249247 4.910873 2.107721 1.083110 4.532954 4.260929 5.320617 2.893400 5.860181 2.546736 3.472725 3.603828 7.631055 5.132496 5.764557 3.072890 1.852703 0.000000 C14H14Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3571899 0.2207675 0.2095837 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= 518 RedAO= T EigKep= 1.38D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 6.61D-07 NBFU= 516 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= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.28213453206 -1647.28213453 1 1.642016931165e+03 -7.236053094744e+03 2.267525419873e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 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. PT423.400S Fri Nov 19 16:08:21 2021 GINC-BELVIS22 PAULAPLA 19-Nov-2021 0 Wavefunction imazalil CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.2821345 RMSD=4.362e-09 Dipole=0.4055408,0.9113503,-1.2624175 Quadrupole=-4.9743793,7.1481453,-2.1737661,-1.3153237,8.3250264,2.5413052 PG=C01 [X(C14H14Cl2N2O1)] 0 0.4334213416 -0.2517160827 -3.2498033027 0 3.9318644042 -2.2153120891 0.3756726687 0 -1.2440760585 2.0855637017 0.1726138071 0 -2.4028695606 -0.5764732912 0.318779444 0 -2.7873487547 -1.0546785115 2.4572887999 0 -0.9945536667 1.1239558526 -0.8383357922 0 -2.2346163561 0.2129594864 -0.8888292793 0 0.2704024692 0.3243730667 -0.5644084603 0 0.970080198 -0.3473437268 -1.5689844916 0 0.7301878147 0.1778427281 0.7476932598 0 -1.9904603424 -1.881719926 0.514512452 0 -2.8658357798 -0.1295553833 1.5274037213 0 -0.4055655871 3.2336529908 0.1176655011 0 2.0927142105 -1.1246577629 -1.3001802722 0 1.8461873218 -0.5917401311 1.0508043231 0 2.5192613537 -1.236617707 0.0181265635 0 -2.2407683298 -2.1550531751 1.8338625964 0 -0.4878971712 4.0070632571 1.3976313729 0 -1.1268796167 3.6133707677 2.4951839136 0 -0.9155916653 1.6186451145 -1.8149137646 0 -3.1158801828 0.841239578 -1.0311230057 0 -2.1526933703 -0.4643538318 -1.7393309263 0 0.1869862051 0.6765380992 1.5405215565 0 -1.5673321102 -2.4674819584 -0.2844941931 0 -3.2372270633 0.8754048914 1.6513325695 0 0.6392956728 2.9362068692 -0.0580529778 0 -0.7038149659 3.8694479019 -0.7307194287 0 2.6171269711 -1.6302539538 -2.0989185953 0 2.1838053313 -0.698669445 2.0730119605 0 -2.0645541504 -3.0766811506 2.3662139591 0 0.044471819 4.9554860158 1.3821262958 0 -1.1320643283 4.2261186464 3.3888186306 0 -1.6601690546 2.6713185427 2.530791335 Gaussian 16 19-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/gas/CONF17/opt-b3lyp #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 imazalil CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 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 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 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 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 537 A 518 A 518 830 537 77 77 1679.2689075633 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402983895 0.000000 5.407300 0.000000 4.470997 6.732691 0.000000 4.569989 6.543538 2.906993 0.000000 6.602197 7.129377 4.178822 2.224798 0.000000 3.121980 6.074053 1.417381 2.492735 4.338399 0.000000 3.592847 6.746922 2.369489 1.452526 3.620625 1.539552 0.000000 2.751327 4.554125 2.436932 2.955999 4.514674 1.521342 2.528395 0.000000 1.767003 4.005392 3.722189 3.872072 5.552429 2.560929 3.323647 1.396397 0.000000 4.031448 4.014514 2.804966 3.251001 4.100596 2.526925 3.386665 1.398029 2.387544 0.000000 4.764681 5.933337 4.051336 1.382773 2.256858 3.443271 2.533113 3.338026 3.931930 3.420248 0.000000 5.807041 7.203166 3.061423 1.369250 1.314039 3.266452 2.520702 3.797067 4.934501 3.692401 2.205065 0.000000 4.918490 6.969296 1.422754 4.306592 5.434751 2.389910 3.671927 3.063669 4.190552 3.320369 5.369955 4.399030 0.000000 2.704868 2.716705 4.858890 4.809554 6.159422 3.847179 4.547991 2.441694 1.391682 2.783302 4.531950 5.794193 5.219824 0.000000 4.539466 2.727973 4.181973 4.311679 4.864377 3.818674 4.589409 2.435421 2.773191 1.389096 4.083078 4.758563 4.535942 2.423201 0.000000 4.000016 1.755315 5.022297 4.975295 5.843178 4.318881 5.052049 2.798822 2.389496 2.394525 4.582592 5.701121 5.343018 1.390112 1.391157 0.000000 6.051251 6.342818 4.662186 2.194007 1.377764 4.409716 3.608403 4.266760 5.015649 3.930489 1.370420 2.141791 5.945709 5.446376 4.445260 5.176708 0.000000 6.370611 7.700432 2.400965 5.083291 5.659645 3.683552 4.761739 4.241088 5.466934 4.070514 6.141283 4.773159 1.497750 6.346046 5.168871 6.200180 6.421412 0.000000 7.097768 8.003547 2.782492 4.890775 4.954723 4.162577 4.923558 4.704361 6.049956 4.278467 5.904647 4.239111 2.513379 6.871644 5.348674 6.553819 5.912090 1.329629 0.000000 2.716062 6.557113 2.067893 3.403408 5.376044 1.097569 2.138553 2.155339 2.735206 3.369192 4.339830 4.246262 2.569677 4.103726 4.552534 4.828124 5.413914 4.025905 4.754000 0.000000 4.326042 7.809756 2.549701 2.083394 3.983900 2.148749 1.091609 3.457150 4.289184 4.289117 3.327171 2.747913 3.793305 5.573742 5.568659 6.096986 4.236949 4.777822 4.906697 2.461698 0.000000 3.002454 6.675398 3.314091 2.076289 4.285194 2.162362 1.090329 2.806052 3.129604 3.861180 2.667406 3.360389 4.491786 4.318836 4.877718 5.050961 3.953977 5.710136 5.967516 2.423844 1.770272 0.000000 4.885652 4.872759 2.429910 3.125707 3.561494 2.693544 3.461331 2.135816 3.366095 1.082747 3.512642 3.157480 2.985712 3.865966 2.145064 3.378958 3.741383 3.401218 3.355981 3.655433 4.189201 4.187262 0.000000 4.207813 5.544418 4.587338 2.153596 3.316900 3.678755 2.827588 3.354113 3.547304 3.652636 1.077296 3.230323 5.832184 4.028739 4.117468 4.278651 2.244674 6.776021 6.700551 4.411733 3.728685 2.543958 4.036481 0.000000 6.226170 7.910481 2.761113 2.140047 2.139434 3.360031 2.810068 4.185285 5.437554 4.128382 3.232418 1.078534 3.991463 6.412484 5.324871 6.345483 3.195297 4.174981 3.558386 4.237601 2.685416 3.803652 3.431773 4.208428 0.000000 4.515806 6.129215 2.079397 4.662155 5.830609 2.561749 4.045446 2.685918 3.629606 2.875076 5.518683 4.919199 1.100494 4.488421 3.890059 4.577394 6.147767 2.129862 3.177569 2.690763 4.408753 4.710171 2.804662 5.841261 4.711298 0.000000 4.962165 7.729032 2.071264 4.873854 6.225073 2.762940 3.967147 3.680260 4.613669 4.227294 6.023453 5.075971 1.101338 5.752039 5.438615 6.084480 6.725617 2.143697 3.263589 2.507277 3.883085 4.679571 4.018300 6.411042 4.588752 1.768436 0.000000 2.827273 2.862591 5.820313 5.670633 7.092156 4.713701 5.329274 3.417953 2.153939 3.864318 5.303123 6.742788 6.140644 1.081027 3.404940 2.155553 6.272267 7.324369 7.913214 4.807921 6.333707 4.923394 4.946958 4.637109 7.390275 5.378616 6.568664 0.000000 5.621030 2.869996 4.807685 4.912214 4.998678 4.679730 5.396853 3.415218 3.854957 2.153543 4.610100 5.110817 5.098174 3.401204 1.081817 2.150459 4.664236 5.453261 5.452757 5.485634 6.331954 5.778761 2.482343 4.770489 5.660664 4.487680 6.088264 4.296583 0.000000 6.764611 6.376617 5.668672 3.249228 2.149237 5.390676 4.630979 5.060409 5.669575 4.584988 2.205044 3.167208 6.901343 5.876710 4.816548 5.469069 1.078818 7.321437 6.756675 6.391247 5.291246 4.866983 4.453971 2.764888 4.183922 7.024436 7.726016 6.629306 4.877445 0.000000 6.980043 8.218584 3.370420 6.141886 6.730324 4.548698 5.730885 5.028643 6.138877 4.868119 7.186173 5.860771 2.183141 6.954007 5.841889 6.806411 7.482390 1.087733 2.100532 4.719883 5.721767 6.629155 4.284250 7.776631 5.243003 2.550572 2.490688 7.880876 6.084698 8.362543 0.000000 8.159231 8.730089 3.865035 5.839947 5.611999 5.245108 5.968194 5.728746 7.065082 5.179968 6.804717 5.044078 3.494743 7.811320 6.127647 7.384797 6.660816 2.104225 1.083545 5.824484 5.910061 7.024253 4.213742 7.647678 4.321788 4.084423 4.157067 8.858261 6.081108 7.432775 2.437833 0.000000 6.807535 7.732693 2.465207 3.999094 3.893455 3.766748 4.250568 4.337686 5.730506 3.887244 4.990454 3.210189 2.777306 6.570381 5.013227 6.249247 4.910873 2.107721 1.083110 4.532954 4.260929 5.320617 2.893400 5.860181 2.546736 3.472725 3.603828 7.631055 5.132496 5.764557 3.072890 1.852703 0.000000 C14H14Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3571899 0.2207675 0.2095837 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= 518 RedAO= T EigKep= 1.38D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 6.61D-07 NBFU= 516 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= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.28213453207 -1647.28213453214 -0.000000000072 -1647.28213453 2 1.642016931359e+03 -7.236053093047e+03 2.267525417981e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 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 4.3976 281.94 0.0017 0.000 77 78 0.70589 -1647.12052739 2 Singlet-A 4.4264 280.10 0.0023 0.000 77 79 0.70465 3 Singlet-A 5.0017 247.88 0.0048 0.000 72 78 -0.22735 72 79 -0.27832 73 79 -0.15607 74 78 0.10719 76 78 0.45822 76 79 -0.32593 4 Singlet-A 5.2464 236.32 0.0032 0.000 77 80 0.70176 5 Singlet-A 5.4343 228.15 0.0108 0.000 77 81 0.67489 77 84 -0.10664 6 Singlet-A 5.4720 226.58 0.0761 0.000 72 78 0.20989 73 79 -0.17214 74 78 -0.13998 75 78 0.20026 75 79 0.20147 76 78 0.34520 76 79 0.44354 7 Singlet-A 5.5090 225.06 0.0047 0.000 73 78 -0.10604 73 79 0.12090 74 78 -0.12426 75 78 0.61145 75 79 -0.19719 76 79 -0.19714 8 Singlet-A 5.5559 223.16 0.0223 0.000 74 78 0.22403 74 79 -0.14933 75 78 0.20962 75 79 0.55603 76 78 -0.18483 77 82 0.10404 9 Singlet-A 5.5571 223.11 0.0029 0.000 77 82 0.69057 10 Singlet-A 5.5779 222.28 0.0044 0.000 72 78 0.19268 74 78 0.61290 75 78 0.11396 75 79 -0.20190 PT29386.400S Fri Nov 19 16:38:59 2021 GINC-BELVIS22 PAULAPLA 19-Nov-2021 0 Electronic spectrum imazalil CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.2821345 RMSD=1.822e-09 PG=C01 [X(C14H14Cl2N2O1)] 0 0.4334213416 -0.2517160827 -3.2498033027 0 3.9318644042 -2.2153120891 0.3756726687 0 -1.2440760585 2.0855637017 0.1726138071 0 -2.4028695606 -0.5764732912 0.318779444 0 -2.7873487547 -1.0546785115 2.4572887999 0 -0.9945536667 1.1239558526 -0.8383357922 0 -2.2346163561 0.2129594864 -0.8888292793 0 0.2704024692 0.3243730667 -0.5644084603 0 0.970080198 -0.3473437268 -1.5689844916 0 0.7301878147 0.1778427281 0.7476932598 0 -1.9904603424 -1.881719926 0.514512452 0 -2.8658357798 -0.1295553833 1.5274037213 0 -0.4055655871 3.2336529908 0.1176655011 0 2.0927142105 -1.1246577629 -1.3001802722 0 1.8461873218 -0.5917401311 1.0508043231 0 2.5192613537 -1.236617707 0.0181265635 0 -2.2407683298 -2.1550531751 1.8338625964 0 -0.4878971712 4.0070632571 1.3976313729 0 -1.1268796167 3.6133707677 2.4951839136 0 -0.9155916653 1.6186451145 -1.8149137646 0 -3.1158801828 0.841239578 -1.0311230057 0 -2.1526933703 -0.4643538318 -1.7393309263 0 0.1869862051 0.6765380992 1.5405215565 0 -1.5673321102 -2.4674819584 -0.2844941931 0 -3.2372270633 0.8754048914 1.6513325695 0 0.6392956728 2.9362068692 -0.0580529778 0 -0.7038149659 3.8694479019 -0.7307194287 0 2.6171269711 -1.6302539538 -2.0989185953 0 2.1838053313 -0.698669445 2.0730119605 0 -2.0645541504 -3.0766811506 2.3662139591 0 0.044471819 4.9554860158 1.3821262958 0 -1.1320643283 4.2261186464 3.3888186306 0 -1.6601690546 2.6713185427 2.530791335 Gaussian 16 19-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/gas/CONF17/opt-b3lyp #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 imazalil CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 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 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 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 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 997 A 883 A 883 1290 997 77 77 1679.2689075633 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402983895 0.000000 5.407300 0.000000 4.470997 6.732691 0.000000 4.569989 6.543538 2.906993 0.000000 6.602197 7.129377 4.178822 2.224798 0.000000 3.121980 6.074053 1.417381 2.492735 4.338399 0.000000 3.592847 6.746922 2.369489 1.452526 3.620625 1.539552 0.000000 2.751327 4.554125 2.436932 2.955999 4.514674 1.521342 2.528395 0.000000 1.767003 4.005392 3.722189 3.872072 5.552429 2.560929 3.323647 1.396397 0.000000 4.031448 4.014514 2.804966 3.251001 4.100596 2.526925 3.386665 1.398029 2.387544 0.000000 4.764681 5.933337 4.051336 1.382773 2.256858 3.443271 2.533113 3.338026 3.931930 3.420248 0.000000 5.807041 7.203166 3.061423 1.369250 1.314039 3.266452 2.520702 3.797067 4.934501 3.692401 2.205065 0.000000 4.918490 6.969296 1.422754 4.306592 5.434751 2.389910 3.671927 3.063669 4.190552 3.320369 5.369955 4.399030 0.000000 2.704868 2.716705 4.858890 4.809554 6.159422 3.847179 4.547991 2.441694 1.391682 2.783302 4.531950 5.794193 5.219824 0.000000 4.539466 2.727973 4.181973 4.311679 4.864377 3.818674 4.589409 2.435421 2.773191 1.389096 4.083078 4.758563 4.535942 2.423201 0.000000 4.000016 1.755315 5.022297 4.975295 5.843178 4.318881 5.052049 2.798822 2.389496 2.394525 4.582592 5.701121 5.343018 1.390112 1.391157 0.000000 6.051251 6.342818 4.662186 2.194007 1.377764 4.409716 3.608403 4.266760 5.015649 3.930489 1.370420 2.141791 5.945709 5.446376 4.445260 5.176708 0.000000 6.370611 7.700432 2.400965 5.083291 5.659645 3.683552 4.761739 4.241088 5.466934 4.070514 6.141283 4.773159 1.497750 6.346046 5.168871 6.200180 6.421412 0.000000 7.097768 8.003547 2.782492 4.890775 4.954723 4.162577 4.923558 4.704361 6.049956 4.278467 5.904647 4.239111 2.513379 6.871644 5.348674 6.553819 5.912090 1.329629 0.000000 2.716062 6.557113 2.067893 3.403408 5.376044 1.097569 2.138553 2.155339 2.735206 3.369192 4.339830 4.246262 2.569677 4.103726 4.552534 4.828124 5.413914 4.025905 4.754000 0.000000 4.326042 7.809756 2.549701 2.083394 3.983900 2.148749 1.091609 3.457150 4.289184 4.289117 3.327171 2.747913 3.793305 5.573742 5.568659 6.096986 4.236949 4.777822 4.906697 2.461698 0.000000 3.002454 6.675398 3.314091 2.076289 4.285194 2.162362 1.090329 2.806052 3.129604 3.861180 2.667406 3.360389 4.491786 4.318836 4.877718 5.050961 3.953977 5.710136 5.967516 2.423844 1.770272 0.000000 4.885652 4.872759 2.429910 3.125707 3.561494 2.693544 3.461331 2.135816 3.366095 1.082747 3.512642 3.157480 2.985712 3.865966 2.145064 3.378958 3.741383 3.401218 3.355981 3.655433 4.189201 4.187262 0.000000 4.207813 5.544418 4.587338 2.153596 3.316900 3.678755 2.827588 3.354113 3.547304 3.652636 1.077296 3.230323 5.832184 4.028739 4.117468 4.278651 2.244674 6.776021 6.700551 4.411733 3.728685 2.543958 4.036481 0.000000 6.226170 7.910481 2.761113 2.140047 2.139434 3.360031 2.810068 4.185285 5.437554 4.128382 3.232418 1.078534 3.991463 6.412484 5.324871 6.345483 3.195297 4.174981 3.558386 4.237601 2.685416 3.803652 3.431773 4.208428 0.000000 4.515806 6.129215 2.079397 4.662155 5.830609 2.561749 4.045446 2.685918 3.629606 2.875076 5.518683 4.919199 1.100494 4.488421 3.890059 4.577394 6.147767 2.129862 3.177569 2.690763 4.408753 4.710171 2.804662 5.841261 4.711298 0.000000 4.962165 7.729032 2.071264 4.873854 6.225073 2.762940 3.967147 3.680260 4.613669 4.227294 6.023453 5.075971 1.101338 5.752039 5.438615 6.084480 6.725617 2.143697 3.263589 2.507277 3.883085 4.679571 4.018300 6.411042 4.588752 1.768436 0.000000 2.827273 2.862591 5.820313 5.670633 7.092156 4.713701 5.329274 3.417953 2.153939 3.864318 5.303123 6.742788 6.140644 1.081027 3.404940 2.155553 6.272267 7.324369 7.913214 4.807921 6.333707 4.923394 4.946958 4.637109 7.390275 5.378616 6.568664 0.000000 5.621030 2.869996 4.807685 4.912214 4.998678 4.679730 5.396853 3.415218 3.854957 2.153543 4.610100 5.110817 5.098174 3.401204 1.081817 2.150459 4.664236 5.453261 5.452757 5.485634 6.331954 5.778761 2.482343 4.770489 5.660664 4.487680 6.088264 4.296583 0.000000 6.764611 6.376617 5.668672 3.249228 2.149237 5.390676 4.630979 5.060409 5.669575 4.584988 2.205044 3.167208 6.901343 5.876710 4.816548 5.469069 1.078818 7.321437 6.756675 6.391247 5.291246 4.866983 4.453971 2.764888 4.183922 7.024436 7.726016 6.629306 4.877445 0.000000 6.980043 8.218584 3.370420 6.141886 6.730324 4.548698 5.730885 5.028643 6.138877 4.868119 7.186173 5.860771 2.183141 6.954007 5.841889 6.806411 7.482390 1.087733 2.100532 4.719883 5.721767 6.629155 4.284250 7.776631 5.243003 2.550572 2.490688 7.880876 6.084698 8.362543 0.000000 8.159231 8.730089 3.865035 5.839947 5.611999 5.245108 5.968194 5.728746 7.065082 5.179968 6.804717 5.044078 3.494743 7.811320 6.127647 7.384797 6.660816 2.104225 1.083545 5.824484 5.910061 7.024253 4.213742 7.647678 4.321788 4.084423 4.157067 8.858261 6.081108 7.432775 2.437833 0.000000 6.807535 7.732693 2.465207 3.999094 3.893455 3.766748 4.250568 4.337686 5.730506 3.887244 4.990454 3.210189 2.777306 6.570381 5.013227 6.249247 4.910873 2.107721 1.083110 4.532954 4.260929 5.320617 2.893400 5.860181 2.546736 3.472725 3.603828 7.631055 5.132496 5.764557 3.072890 1.852703 0.000000 C14H14Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3571899 0.2207675 0.2095837 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= 883 RedAO= T EigKep= 1.01D-06 NBF= 883 NBsUse= 880 1.00D-06 EigRej= 7.65D-07 NBFU= 880 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= 991 991 991 991 991 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.28617425920 -1647.34340831370 -0.057234054496 -1647.34320996992 0.000198343780 -1647.34379222751 -0.000582257595 -1647.34381588279 -0.000023655276 -1647.34382159176 -0.000005708973 -1647.34382270048 -0.000001108719 -1647.34382272855 -0.000000028067 -1647.34382274069 -0.000000012139 -1647.34382274146 -0.000000000776 -1647.34382274141 0.000000000053 -1647.34382274172 -0.000000000312 -1647.34382274 12 1.641753366652e+03 -7.236171799574e+03 2.267846001007e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772860562 LenY= 3771865556 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. PT25032.200S Fri Nov 19 17:05:05 2021 GINC-BELVIS22 PAULAPLA 19-Nov-2021 0 Single Point imazalil CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.3438227 RMSD=7.325e-09 Dipole=0.3820428,0.8976617,-1.2344754 Quadrupole=-4.7126959,6.8989141,-2.1862182,-1.2812113,8.0873333,2.4873415 PG=C01 [X(C14H14Cl2N2O1)] 0 0.4334213416 -0.2517160827 -3.2498033027 0 3.9318644042 -2.2153120891 0.3756726687 0 -1.2440760585 2.0855637017 0.1726138071 0 -2.4028695606 -0.5764732912 0.318779444 0 -2.7873487547 -1.0546785115 2.4572887999 0 -0.9945536667 1.1239558526 -0.8383357922 0 -2.2346163561 0.2129594864 -0.8888292793 0 0.2704024692 0.3243730667 -0.5644084603 0 0.970080198 -0.3473437268 -1.5689844916 0 0.7301878147 0.1778427281 0.7476932598 0 -1.9904603424 -1.881719926 0.514512452 0 -2.8658357798 -0.1295553833 1.5274037213 0 -0.4055655871 3.2336529908 0.1176655011 0 2.0927142105 -1.1246577629 -1.3001802722 0 1.8461873218 -0.5917401311 1.0508043231 0 2.5192613537 -1.236617707 0.0181265635 0 -2.2407683298 -2.1550531751 1.8338625964 0 -0.4878971712 4.0070632571 1.3976313729 0 -1.1268796167 3.6133707677 2.4951839136 0 -0.9155916653 1.6186451145 -1.8149137646 0 -3.1158801828 0.841239578 -1.0311230057 0 -2.1526933703 -0.4643538318 -1.7393309263 0 0.1869862051 0.6765380992 1.5405215565 0 -1.5673321102 -2.4674819584 -0.2844941931 0 -3.2372270633 0.8754048914 1.6513325695 0 0.6392956728 2.9362068692 -0.0580529778 0 -0.7038149659 3.8694479019 -0.7307194287 0 2.6171269711 -1.6302539538 -2.0989185953 0 2.1838053313 -0.698669445 2.0730119605 0 -2.0645541504 -3.0766811506 2.3662139591 0 0.044471819 4.9554860158 1.3821262958 0 -1.1320643283 4.2261186464 3.3888186306 0 -1.6601690546 2.6713185427 2.530791335