Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF220 gas EM64L-G16RevC.01 4-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2617258/Gau-36780.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2617258/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF220/opt #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 propiconazole_RR CONF220 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7274 1.7238 1.392 1.4172 1.3994 1.4124 1.3365 1.4355 1.3425 1.3096 1.3072 1.351 1.5365 1.5264 1.5226 1.5192 1.0981 1.0966 1.09 1.5252 1.0957 1.0931 1.0911 1.0877 1.3941 1.3914 1.5225 1.0911 1.0934 1.3872 1.384 1.0807 1.0912 1.0912 1.0897 1.3833 1.0806 1.3833 1.0807 1.0785 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 110.3088 107.8428 121.4449 109.5754 128.7279 102.6905 102.5513 107.1297 110.9177 110.5836 107.1676 110.8002 110.1503 102.3936 110.6813 109.1197 115.8794 109.5835 108.911 102.8808 111.1519 108.6543 112.43 113.0041 108.5948 115.6809 107.5771 108.4947 110.1227 108.908 105.573 111.272 109.447 108.0554 109.2912 110.5843 108.1256 123.3801 119.3647 117.2395 111.6385 109.4013 110.7894 109.6537 109.0932 106.1098 121.8679 116.5696 121.5594 122.234 119.0429 118.7221 111.2799 111.5787 111.3276 107.4436 107.4487 107.5484 119.4042 120.0346 120.5611 118.9547 120.4631 120.5822 110.257 123.197 126.5446 119.3934 120.0077 120.5986 114.9228 121.7766 123.2986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 0.8827 117.5279 -119.9599 17.0941 141.1933 -98.9711 -20.4565 -139.55 100.2487 30.2068 -90.3344 150.2275 -175.2053 -0.4945 92.6054 -146.5018 -28.9785 -81.0024 39.8904 157.4137 0.587 -179.8202 174.8012 -5.606 0.2609 -179.2359 -0.3927 -179.9686 0.0771 179.5653 -56.9449 -177.9291 63.154 59.677 -61.3072 179.7758 -179.7083 59.3075 -59.6094 -46.8261 134.6589 -165.4602 16.0247 76.1333 -102.3818 -28.3334 91.3263 -145.3049 -148.8978 -29.2381 94.1306 87.3963 -152.944 -29.5753 -49.9231 -173.4797 72.76 66.0606 -57.496 -171.2563 -169.8838 66.5596 -47.2007 -178.3144 60.1298 -56.51 -56.1021 -177.658 65.7023 59.2215 -62.3344 -178.9741 -0.2537 -179.5943 178.2907 -1.0498 179.6521 -0.722 1.0468 -179.3274 -59.3723 60.6268 -179.2082 62.0374 -177.9635 -57.7985 177.8494 -62.1515 58.0135 -178.9979 0.9227 0.3759 -179.7035 -0.3607 179.6717 -179.9877 0.0447 -179.8567 0.3541 0.2231 -179.5661 179.8493 -0.3627 -0.1831 179.6048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 624 A 602 A 962 624 2184.3543874023 39 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= 602 RedAO= T EigKep= 2.21D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.90D-07 NBFU= 599 Berny optimization. local minimum Step number 20 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00175 0.00313 0.00457 0.00465 0.00518 0.00907 0.01013 0.01518 0.01572 0.02194 0.02253 0.02265 0.02282 0.02304 0.02306 0.02310 0.02492 0.02604 0.03242 0.03382 0.03651 0.03694 0.04000 0.04435 0.04637 0.04831 0.04882 0.05125 0.05242 0.05536 0.05576 0.05734 0.06084 0.06810 0.08214 0.08287 0.08838 0.09162 0.09453 0.10486 0.11014 0.11293 0.12151 0.12413 0.12509 0.14928 0.15539 0.15668 0.15996 0.16000 0.16001 0.16004 0.16019 0.16040 0.16082 0.19300 0.20656 0.21869 0.22250 0.22413 0.22590 0.23545 0.23597 0.24807 0.25001 0.25134 0.25279 0.27496 0.29178 0.29307 0.29989 0.30148 0.30750 0.31312 0.32925 0.34030 0.34042 0.34184 0.34384 0.34457 0.34588 0.34672 0.34680 0.34686 0.34754 0.34820 0.34892 0.35243 0.35892 0.35918 0.35935 0.36191 0.36418 0.38347 0.39619 0.40305 0.40794 0.42050 0.43543 0.44884 0.45623 0.47995 0.48346 0.48436 0.50411 0.53008 0.54425 0.58616 0.61935 0.73797 -2.35393470e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.32152 3.31673 2.66794 2.72062 2.69270 2.70869 2.56891 2.73827 2.55700 2.49775 2.49468 2.57826 2.91889 2.89704 2.88485 2.87905 2.07218 2.06877 2.05952 2.89780 2.07356 2.06934 2.06228 2.05397 2.64955 2.64123 2.89347 2.06592 2.06985 2.63302 2.62781 2.04444 2.06814 2.06902 2.06581 2.62548 2.04295 2.62560 2.04462 2.03716 2.03943 1.91021 1.88052 2.11781 1.91021 2.24908 1.78922 1.79208 1.86581 1.94654 1.91474 1.85791 1.93866 1.93843 1.77538 1.90839 1.89555 2.05132 1.90945 1.91488 1.79188 1.92269 1.88362 1.95986 1.98037 1.91981 2.01355 1.88359 1.87475 1.92659 1.90424 1.85394 1.94208 1.90933 1.88053 1.89413 1.92509 1.91261 2.15710 2.07689 2.04918 1.95520 1.89703 1.92445 1.92052 1.90526 1.85895 2.13220 2.03061 2.12037 2.13260 2.06193 2.08864 1.93715 1.94306 1.94207 1.87806 1.87998 1.88065 2.07981 2.09711 2.10627 2.07186 2.10991 2.10141 1.92618 2.14010 2.21686 2.07936 2.09139 2.11244 2.00705 2.12386 2.15223 -0.12685 1.89738 -2.23061 0.43786 2.61902 -1.57505 -0.26909 -2.35156 1.81933 0.52824 -1.56234 2.62457 -3.04107 -0.00785 1.67499 -2.51547 -0.43739 -1.33525 0.75748 2.83555 0.00873 -3.12280 3.03141 -0.10012 0.00472 -3.12688 -0.00539 3.12559 0.00029 3.13170 -0.95565 -3.05737 1.13041 1.07340 -1.02832 -3.12373 -3.09735 1.08412 -1.01128 -0.89202 2.25442 -2.95100 0.19544 1.26794 -1.86881 -0.57864 1.48593 -2.60664 -2.66110 -0.59653 1.59409 1.42403 -2.79458 -0.60397 -0.94201 -3.10539 1.18544 1.06862 -1.09476 -3.08711 -3.01919 1.10062 -0.89173 3.06488 0.93896 -1.09267 -1.07766 3.07961 1.04797 0.95334 -1.17258 3.07897 -0.01417 3.13182 3.12265 -0.01455 -3.13273 0.00183 0.01341 -3.13522 -1.04622 1.04539 -3.13959 1.06619 -3.12539 -1.02719 3.10037 -1.09120 1.00700 -3.13207 0.01018 0.00537 -3.13557 -0.00302 3.13665 -3.13747 0.00220 -3.13868 0.00565 0.00227 -3.13659 3.13753 -0.00681 -0.00215 3.13670 0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 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0.00033 0.00007 0.00006 0.00003 0.00002 -0.00004 -0.00004 -0.00001 0.00000 0.00012 0.00012 0.00012 0.00012 0.00012 0.00012 0.00012 0.00011 0.00012 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00003 0.00002 0.00001 0.00000 3.32153 3.31673 2.66796 2.72062 2.69267 2.70870 2.56890 2.73829 2.55699 2.49775 2.49468 2.57824 2.91888 2.89705 2.88486 2.87907 2.07217 2.06876 2.05951 2.89781 2.07355 2.06933 2.06226 2.05396 2.64954 2.64123 2.89347 2.06591 2.06985 2.63301 2.62780 2.04444 2.06814 2.06901 2.06580 2.62547 2.04295 2.62559 2.04461 2.03717 2.03944 1.91022 1.88059 2.11786 1.91021 2.24904 1.78922 1.79210 1.86580 1.94651 1.91476 1.85792 1.93866 1.93846 1.77540 1.90841 1.89555 2.05128 1.90944 1.91489 1.79190 1.92268 1.88361 1.95987 1.98031 1.91984 2.01355 1.88358 1.87476 1.92658 1.90423 1.85395 1.94204 1.90931 1.88052 1.89416 1.92507 1.91266 2.15712 2.07688 2.04917 1.95520 1.89702 1.92445 1.92053 1.90526 1.85894 2.13222 2.03058 2.12038 2.13260 2.06191 2.08865 1.93715 1.94306 1.94206 1.87806 1.87998 1.88066 2.07981 2.09712 2.10626 2.07186 2.10992 2.10141 1.92617 2.14007 2.21689 2.07935 2.09139 2.11245 2.00703 2.12386 2.15224 -0.12699 1.89722 -2.23075 0.43787 2.61900 -1.57505 -0.26886 -2.35129 1.81957 0.52802 -1.56258 2.62428 -3.04127 -0.00796 1.67514 -2.51531 -0.43719 -1.33520 0.75753 2.83565 0.00878 -3.12270 3.03156 -0.09992 0.00486 -3.12688 -0.00535 3.12557 0.00017 3.13172 -0.95579 -3.05748 1.13023 1.07324 -1.02846 -3.12393 -3.09749 1.08400 -1.01147 -0.89205 2.25442 -2.95104 0.19544 1.26788 -1.86883 -0.57850 1.48608 -2.60647 -2.66097 -0.59639 1.59424 1.42418 -2.79442 -0.60379 -0.94174 -3.10511 1.18571 1.06890 -1.09446 -3.08682 -3.01893 1.10089 -0.89147 3.06522 0.93929 -1.09232 -1.07734 3.07992 1.04830 0.95366 -1.17227 3.07931 -0.01410 3.13188 3.12267 -0.01452 -3.13277 0.00179 0.01340 -3.13522 -1.04609 1.04551 -3.13947 1.06630 -3.12527 -1.02707 3.10049 -1.09109 1.00712 -3.13209 0.01016 0.00535 -3.13558 -0.00303 3.13666 -3.13749 0.00220 -3.13869 0.00564 0.00224 -3.13661 3.13756 -0.00679 -0.00214 3.13670 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001351 0.000285 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.115851e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7577 1.7551 1.4118 1.4397 1.4249 1.4334 1.3594 1.449 1.3531 1.3218 1.3201 1.3644 1.5446 1.533 1.5266 1.5235 1.0965 1.0947 1.0898 1.5334 1.0973 1.095 1.0913 1.0869 1.4021 1.3977 1.5312 1.0932 1.0953 1.3933 1.3906 1.0819 1.0944 1.0949 1.0932 1.3893 1.0811 1.3894 1.082 1.078 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.4468 107.7459 121.3414 109.4471 128.863 102.5145 102.6787 106.9028 111.5288 109.7068 106.4506 111.0771 111.0639 101.7217 109.3425 108.6072 117.5319 109.4032 109.7148 102.6672 110.1621 107.9235 112.2918 113.4667 109.9969 115.368 107.9217 107.4151 110.3852 109.1049 106.2231 111.2729 109.3965 107.7464 108.5255 110.2993 109.5846 123.5929 118.9972 117.4093 112.0248 108.6915 110.2629 110.0376 109.1632 106.5101 122.1662 116.3451 121.4882 122.1891 118.1396 119.67 110.9905 111.3291 111.2725 107.6051 107.715 107.7532 119.1646 120.1553 120.6801 118.709 120.8887 120.4021 110.3619 122.6185 127.0168 119.1383 119.8278 121.0337 114.9956 121.6883 123.3135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 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0.3077 -179.6551 -0.1728 179.7168 -179.7638 0.1258 -179.8328 0.3237 0.1298 -179.7136 179.7672 -0.3905 -0.123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0479122372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.327311 0.000000 2.923568 6.689235 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4.436792 4.955063 3.261855 1.402081 4.574932 0.000000 4.041370 4.013365 3.540009 2.736462 4.746003 5.773594 6.553564 2.526094 4.285590 3.578827 5.199214 3.500876 1.397677 4.872477 2.392397 0.000000 5.763054 8.196720 4.326560 5.706647 7.011969 6.991750 7.854826 5.465439 3.927594 4.642446 2.541046 6.764490 5.679431 1.531159 5.798188 6.285223 0.000000 2.684107 2.717621 4.309893 4.866155 5.901017 6.489682 8.011153 3.865983 5.532034 5.522629 6.051672 4.529103 2.438852 5.396404 1.393335 2.773820 6.473766 0.000000 4.540531 2.727060 4.714181 4.118867 6.037443 7.018952 7.916368 3.826553 5.527498 4.853778 6.256568 4.706729 2.440893 5.655844 2.784774 1.390578 6.920185 2.418905 0.000000 5.735549 9.103601 3.698851 3.006625 1.353108 2.214433 1.320130 3.262631 3.625207 3.660727 5.055502 2.528062 4.676459 6.184952 5.651393 5.339843 7.535891 6.944639 6.690187 0.000000 3.987401 1.755136 5.007638 4.993962 6.513298 7.310314 8.548124 4.334903 6.040692 5.680065 6.613423 5.112581 2.802792 5.873765 2.399664 2.391727 6.992128 1.389343 1.389409 7.378348 0.000000 5.809622 10.177153 4.070165 4.477840 2.091340 1.321752 1.364355 4.263859 4.021853 4.762059 5.086012 3.483100 5.706084 6.399756 6.326598 6.707966 7.499247 7.704338 8.023112 2.096387 8.444751 0.000000 4.950397 8.635001 2.069442 2.732286 2.828611 2.937906 3.177483 2.823105 1.096550 2.155263 2.156546 3.370784 4.213476 3.511302 5.026178 5.070592 4.690642 6.344903 6.380832 2.977671 6.912661 3.093791 0.000000 5.277330 6.809102 2.786289 2.082009 4.597879 5.366167 5.516907 2.813247 2.190169 1.094745 2.754779 4.217440 3.286489 2.819470 4.387271 3.329533 4.216609 5.269335 4.419603 4.715978 5.267792 5.816691 3.063405 0.000000 6.130321 8.268625 3.238470 2.050328 3.954624 4.731355 4.210365 3.196446 2.200758 1.089849 3.160513 4.115035 4.253623 3.960187 5.479935 4.423385 5.261910 6.561331 5.699163 3.597262 6.639028 4.803323 2.402520 1.789483 0.000000 6.002219 9.021139 3.352066 4.164842 5.254163 5.304987 5.508614 4.392283 2.134010 2.866333 1.097278 5.476469 5.292038 2.174328 5.956532 5.915124 2.808884 7.030280 6.995783 5.374086 7.479822 5.431014 2.481296 2.993955 3.056058 0.000000 4.825532 8.690761 2.700024 4.401099 4.770158 4.492179 5.360108 4.059773 2.125772 3.505251 1.095047 4.943597 4.926308 2.156338 5.244365 5.897587 2.732430 6.386360 6.939530 5.271984 7.136353 4.860645 2.395013 3.788653 4.035552 1.753435 0.000000 4.136598 6.675159 3.362919 2.597044 2.083501 3.269176 3.998006 2.155906 4.159236 3.944611 5.591494 1.091309 2.774476 6.122475 3.617249 3.360371 7.604744 4.689376 4.492662 2.769804 5.041581 4.144366 4.208201 4.603678 4.458712 6.281302 5.926699 0.000000 2.755712 6.687382 2.752286 3.331532 2.059412 2.535607 4.226689 2.175333 3.918812 4.330212 5.112268 1.086914 2.766194 5.618687 2.995560 3.921817 6.955578 4.233784 4.940695 3.342923 5.052748 3.781121 3.968151 4.970357 5.053923 5.986460 5.152595 1.779757 0.000000 3.758357 6.430362 2.551662 4.098967 5.410748 5.571504 6.724055 3.549496 2.778037 3.461306 2.149682 4.872537 3.577526 1.093238 3.644275 4.338388 2.164880 4.429943 5.025311 6.146744 5.048499 6.353666 3.748260 3.122212 4.400726 3.064539 2.517848 5.670680 4.994947 0.000000 5.244766 6.935322 3.324151 3.970737 5.943837 6.327929 6.932895 4.040624 2.868987 2.929853 2.171310 5.522414 4.176812 1.095319 4.695599 4.478543 2.155279 5.389824 5.202382 6.339262 5.604622 6.878003 3.877816 2.213422 3.627172 2.515024 3.067101 6.159149 5.950129 1.753706 0.000000 4.901844 4.869980 3.781374 2.305155 4.673424 5.831439 6.225882 2.679161 4.208463 3.168816 5.234836 3.628424 2.133128 5.076404 3.369532 1.081872 6.533464 3.855677 2.143257 4.993485 3.374327 6.593992 4.913547 2.953663 3.812609 5.784990 6.044851 3.355475 4.302945 4.758208 4.548506 0.000000 5.645894 8.665597 4.481419 6.185666 7.067187 6.841342 7.885863 5.760843 4.210778 5.208563 2.801981 6.903356 6.052365 2.177779 6.008935 6.847076 1.094414 6.742921 7.509206 7.684790 7.446531 7.355231 4.823075 4.961320 5.847283 3.177337 2.543230 7.834625 6.961116 2.522685 3.072125 7.179377 0.000000 6.735643 9.062354 4.958581 6.093787 7.473299 7.459942 8.047706 6.072618 4.260288 4.860693 2.806932 7.371572 6.428231 2.182366 6.707287 6.940484 1.094877 7.421521 7.637027 7.825607 7.846460 7.797881 4.909313 4.438748 5.273951 2.630275 3.077644 8.190344 7.673329 3.081886 2.525092 7.042121 1.766730 0.000000 6.003499 7.811882 4.971130 6.273147 7.769896 7.822748 8.775685 5.988112 4.751323 5.296307 3.495549 7.354709 5.932201 2.180373 5.916319 6.411192 1.093178 6.364902 6.834930 8.355593 6.799775 8.426630 5.614652 4.697116 5.981025 3.808548 3.745052 8.136064 7.497388 2.512190 2.492695 6.742784 1.766596 1.767399 0.000000 2.790906 2.859918 5.006950 5.842692 6.613362 7.046261 8.749900 4.735794 6.285718 6.445315 6.670841 5.278645 3.414791 5.947286 2.150234 3.854897 6.855656 1.081085 3.399510 7.747974 2.152159 8.310054 7.074956 6.198729 7.506593 7.693493 6.874352 5.504288 4.800736 4.908179 6.059348 4.936745 7.004287 7.869165 6.666590 0.000000 5.622221 2.871107 5.619844 4.718060 6.832383 7.899325 8.599836 4.682245 6.282429 5.410046 7.001611 5.551167 3.420097 6.363306 3.866735 2.156188 7.592365 3.398456 1.081964 7.344206 2.150030 8.833348 7.136126 4.883468 6.135219 7.640995 7.771078 5.208506 5.881601 5.840086 5.763764 2.481587 8.275132 8.229344 7.448259 4.292603 0.000000 6.211149 8.935519 4.113371 2.771187 2.136728 3.239112 2.149059 3.403957 3.960008 3.556680 5.437463 2.853734 4.680067 6.453772 5.823180 5.063146 7.868989 7.019443 6.395413 1.078020 7.250672 3.154432 3.490592 4.536913 3.349590 5.679707 5.841867 2.743310 3.828719 6.457496 6.425099 4.531819 8.155098 8.115385 8.631085 7.912757 6.914894 0.000000 6.428809 11.069128 4.819884 5.469127 3.131810 2.100092 2.154895 5.206055 4.700991 5.604460 5.539498 4.469815 6.629114 6.913045 7.142365 7.693797 7.855262 8.523496 8.994714 3.137429 9.346828 1.079222 3.715125 6.639720 5.610772 5.817391 5.135444 5.176700 4.629026 6.909602 7.495189 7.616870 7.587247 8.108379 8.827824 9.054734 9.834618 4.167124 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3483358 0.1544430 0.1337475 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2164.0477034266 39 39 39 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 -0.0474895794 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2169.0311797775 39 39 39 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 -0.0479590345 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2168.3936538192 39 39 39 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 -0.0479773652 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2168.0063734684 39 39 39 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 -0.0479632359 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2167.5943253406 39 39 39 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 -0.0478968076 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2166.8016036721 39 39 39 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 -0.0478333035 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2166.0450965166 39 39 39 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 -0.0477908330 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2165.6119822542 39 39 39 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 -0.0477707450 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2165.2069824454 39 39 39 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 -0.0477574167 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2164.7094379783 39 39 39 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 -0.0477433474 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2164.2216511569 39 39 39 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 -0.0477362341 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2163.2306330672 39 39 39 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 -0.0477392751 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2162.8822054739 39 39 39 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 -0.0477337720 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2163.0528476933 39 39 39 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 -0.0477281155 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2162.8232310921 39 39 39 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 -0.0477442448 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2163.0792820445 39 39 39 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 -0.0477463978 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2162.9493020586 39 39 39 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 -0.0477488828 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2162.9099615306 39 39 39 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 -0.0477512487 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2162.8873300495 39 39 39 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 -0.0477509144 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= 602 RedAO= T EigKep= 2.43D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.47D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.69190059213 -1816.89266748634 -0.200766894206 -1817.20092845693 -0.308260970596 -1817.22120429675 -0.020275839821 -1817.23824423311 -0.017039936359 -1817.23904988478 -0.000805651665 -1817.23913621743 -0.000086332655 -1817.23914454203 -0.000008324598 -1817.23914510438 -0.000000562351 -1817.23914518168 -0.000000077303 -1817.23914518586 -0.000000004175 -1817.23914518807 -0.000000002213 -1817.23914518808 -0.000000000009 -1817.23914518817 -0.000000000085 -1817.23914518808 0.000000000083 -1817.23914519 15 1.812065483271e+03 -8.645139324109e+03 2.831528220485e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. -7.86120900e-01 4.85063192e-01 -9.48163646e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002870734 0.003635725 0.014123852 0.000541092 -0.014627536 -0.001458556 -0.006263532 -0.001217655 0.012580442 0.010069769 0.004044485 -0.011193984 0.004243624 -0.010017349 -0.005682510 -0.006632599 -0.004633264 0.017697212 0.001172794 0.014569852 -0.005167577 0.008778731 -0.008307485 0.003128624 -0.006764510 0.008608949 -0.004079132 -0.008906907 0.003450336 -0.007643951 -0.001948081 0.001857631 0.001126697 0.005744954 -0.005757816 0.002299727 0.000288664 -0.000105560 -0.000982417 0.000816314 -0.002479487 -0.000423809 0.001001861 -0.002042760 -0.003683360 0.001049550 0.002219044 -0.004957749 -0.003013483 -0.001442753 0.000383981 -0.001030566 -0.003522263 0.003742288 0.001508653 -0.000675160 -0.005313431 0.007059070 -0.004143644 -0.015119252 -0.000472340 0.006298770 0.000915487 -0.004953704 0.014498885 0.009512944 0.001823784 -0.000553550 0.000385762 0.000823800 -0.001170848 0.001081021 0.000978009 0.000488624 0.000069990 -0.000565868 0.000706658 -0.001431751 0.000416688 0.000309785 0.001608845 -0.000580337 0.000188251 -0.001795798 -0.001864523 -0.000246480 0.000168307 0.001803437 0.000184811 0.001070815 0.000780885 -0.000087151 -0.001322382 -0.000246263 0.002001564 0.000068381 -0.000434583 0.000995037 0.002071780 -0.001022476 0.001329976 -0.001864001 -0.000633062 -0.002411688 -0.000111894 -0.000115244 -0.000312810 0.000437740 0.000192699 -0.000958489 -0.000738880 -0.000582878 -0.001029438 0.000030008 -0.000192687 0.000354804 0.000466531 0.017697212 0.005074913 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.24352046951 -1817.24352201542 -0.000001545910 -1817.24352202091 -0.000000005496 -1817.24352202882 -0.000000007907 -1817.24352202974 -0.000000000922 -1817.24352202996 -0.000000000217 -1817.24352203005 -0.000000000094 -1817.24352203012 -0.000000000071 -1817.24352203016 -0.000000000035 -1817.24352203 9 1.811391684058e+03 -8.601727973742e+03 2.810253188519e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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) PT217529.700S Sat Sep 4 16:29:41 2021 -6.20522024e-01 5.52942502e-01 -9.76369154e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.243522 3.111E-9 6.805E-6 6.3076,-11.3606382,5.0530383,-5.4412118,-0.2502767,-1.5987809 C01 [X(C15H17Cl2N3O2)] -0.4107056 -0.5350415 -1.0904775 0.000000011 -0.000000595 0.000001604 0.000001530 -0.000001414 0.000001478 -0.000008368 0.000008497 0.000006124 -0.000000992 -0.000012406 0.000017976 -0.000010881 0.000018925 0.000002224 -0.000008458 0.000004299 -0.000024426 -0.000012631 -0.000016436 0.000009717 0.000020421 -0.000002237 -0.000024361 0.000007807 -0.000000684 -0.000004390 -0.000012979 0.000000933 -0.000000669 0.000002718 0.000002476 -0.000001681 0.000004565 -0.000002644 0.000000585 -0.000005222 0.000007974 0.000009304 -0.000002122 -0.000003778 0.000001504 0.000003980 0.000000861 -0.000015977 0.000001148 -0.000007540 -0.000000865 -0.000000725 0.000000507 0.000000336 0.000000002 -0.000005429 0.000007421 -0.000000096 -0.000003039 0.000002789 -0.000000421 -0.000002731 0.000012968 -0.000000208 0.000014745 0.000001108 0.000023235 0.000001722 -0.000006049 -0.000002579 -0.000000536 0.000000377 0.000003695 0.000002040 -0.000000016 0.000000643 0.000001311 0.000003585 -0.000000023 -0.000003094 0.000000610 -0.000000861 -0.000001251 -0.000002092 -0.000000808 0.000000520 0.000000726 -0.000000457 0.000003444 -0.000000773 -0.000001331 0.000000932 -0.000001019 -0.000000556 -0.000000631 0.000001380 0.000000906 -0.000001303 0.000001410 0.000000201 -0.000000789 -0.000002307 0.000001302 -0.000002827 0.000001776 0.000000630 0.000001400 0.000001459 0.000001470 0.000001219 -0.000001097 -0.000000583 -0.000000616 0.000002813 -0.000002414 -0.000002473 -0.000003013 -0.000001549 0.000000650 -0.000000538 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF220 gas EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RR CONF220 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF220/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7577 1.7551 1.4118 1.4397 1.4249 1.4334 1.3594 1.449 1.3531 1.3218 1.3201 1.3644 1.5446 1.533 1.5266 1.5235 1.0965 1.0947 1.0898 1.5334 1.0973 1.095 1.0913 1.0869 1.4021 1.3977 1.5312 1.0932 1.0953 1.3933 1.3906 1.0819 1.0944 1.0949 1.0932 1.3893 1.0811 1.3894 1.082 1.078 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.4468 107.7459 121.3414 109.4471 128.863 102.5145 102.6787 106.9028 111.5288 109.7068 106.4506 111.0771 111.0639 101.7217 109.3425 108.6072 117.5319 109.4032 109.7148 102.6672 110.1621 107.9235 112.2918 113.4667 109.9969 115.368 107.9217 107.4151 110.3852 109.1049 106.2231 111.2729 109.3965 107.7464 108.5255 110.2993 109.5846 123.5929 118.9972 117.4093 112.0248 108.6915 110.2629 110.0376 109.1632 106.5101 122.1662 116.3451 121.4882 122.1891 118.1396 119.67 110.9905 111.3291 111.2725 107.6051 107.715 107.7532 119.1646 120.1553 120.6801 118.709 120.8887 120.4021 110.3619 122.6185 127.0168 119.1383 119.8278 121.0337 114.9956 121.6883 123.3135 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -7.2678 108.7118 -127.8044 25.0877 150.0587 -90.244 -15.4179 -134.7346 104.2398 30.2662 -89.5153 150.3765 -174.2407 -0.4497 95.9696 -144.1258 -25.0607 -76.5044 43.4002 162.4652 0.5004 -178.9234 173.6873 -5.7366 0.2705 -179.157 -0.3091 179.0832 0.0164 179.4334 -54.7547 -175.1742 64.7679 61.5011 -58.9184 -178.9763 -177.4648 62.1157 -57.9422 -51.1088 129.1689 -169.08 11.1977 72.6476 -107.0747 -33.1538 85.1375 -149.3494 -152.4696 -34.1784 91.3347 81.591 -160.1178 -34.6047 -53.9734 -177.926 67.921 61.2272 -62.7253 -176.8784 -172.9866 63.0609 -51.0922 175.6048 53.7986 -62.6054 -61.7454 176.4484 60.0444 54.6225 -67.1837 176.4123 -0.812 179.4401 178.9144 -0.8335 -179.4922 0.1048 0.7683 -179.6347 -59.9438 59.8966 -179.8853 61.0879 -179.0716 -58.8535 177.6383 -62.5212 57.6969 -179.4541 0.583 0.3077 -179.6551 -0.1728 179.7168 -179.7638 0.1258 -179.8328 0.3237 0.1298 -179.7136 179.7672 -0.3905 -0.123 179.7194 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00118 0.00201 0.00259 0.00333 0.00382 0.00436 0.00640 0.00766 0.00849 0.01298 0.01746 0.01782 0.02118 0.02294 0.02388 0.02505 0.02710 0.03019 0.03416 0.03601 0.03676 0.03693 0.03808 0.03874 0.04002 0.04248 0.04487 0.04573 0.04605 0.04923 0.05146 0.05235 0.05762 0.05884 0.06976 0.07233 0.07341 0.07816 0.08259 0.08975 0.09245 0.09689 0.09911 0.10443 0.10764 0.11283 0.11459 0.11572 0.11739 0.12153 0.12243 0.12335 0.13891 0.15126 0.15329 0.15946 0.16005 0.16174 0.17519 0.18396 0.19369 0.19823 0.20267 0.20404 0.21368 0.21542 0.22696 0.23277 0.24299 0.24588 0.24764 0.25650 0.25818 0.26141 0.27519 0.28707 0.29384 0.29556 0.30968 0.31096 0.32293 0.32543 0.32684 0.32889 0.33107 0.33196 0.33408 0.33703 0.33920 0.34092 0.34146 0.34661 0.34785 0.35170 0.35993 0.36240 0.36444 0.36678 0.36945 0.37230 0.37884 0.38705 0.41227 0.42662 0.45138 0.45737 0.46332 0.50248 0.50877 0.52025 0.60096 Angle between quadratic step and forces= 74.92 degrees. 1 2 0.00032745 0.00000007 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.32152 3.31673 2.66794 2.72062 2.69270 2.70869 2.56891 2.73827 2.55700 2.49775 2.49468 2.57826 2.91889 2.89704 2.88485 2.87905 2.07218 2.06877 2.05952 2.89780 2.07356 2.06934 2.06228 2.05397 2.64955 2.64123 2.89347 2.06592 2.06985 2.63302 2.62781 2.04444 2.06814 2.06902 2.06581 2.62548 2.04295 2.62560 2.04462 2.03716 2.03943 1.91021 1.88052 2.11781 1.91021 2.24908 1.78922 1.79208 1.86581 1.94654 1.91474 1.85791 1.93866 1.93843 1.77538 1.90839 1.89555 2.05132 1.90945 1.91488 1.79188 1.92269 1.88362 1.95986 1.98037 1.91981 2.01355 1.88359 1.87475 1.92659 1.90424 1.85394 1.94208 1.90933 1.88053 1.89413 1.92509 1.91261 2.15710 2.07689 2.04918 1.95520 1.89703 1.92445 1.92052 1.90526 1.85895 2.13220 2.03061 2.12037 2.13260 2.06193 2.08864 1.93715 1.94306 1.94207 1.87806 1.87998 1.88065 2.07981 2.09711 2.10627 2.07186 2.10991 2.10141 1.92618 2.14010 2.21686 2.07936 2.09139 2.11244 2.00705 2.12386 2.15223 -0.12685 1.89738 -2.23061 0.43786 2.61902 -1.57505 -0.26909 -2.35156 1.81933 0.52824 -1.56234 2.62457 -3.04107 -0.00785 1.67499 -2.51547 -0.43739 -1.33525 0.75748 2.83555 0.00873 -3.12280 3.03141 -0.10012 0.00472 -3.12688 -0.00539 3.12559 0.00029 3.13170 -0.95565 -3.05737 1.13041 1.07340 -1.02832 -3.12373 -3.09735 1.08412 -1.01128 -0.89202 2.25442 -2.95100 0.19544 1.26794 -1.86881 -0.57864 1.48593 -2.60664 -2.66110 -0.59653 1.59409 1.42403 -2.79458 -0.60397 -0.94201 -3.10539 1.18544 1.06862 -1.09476 -3.08711 -3.01919 1.10062 -0.89173 3.06488 0.93896 -1.09267 -1.07766 3.07961 1.04797 0.95334 -1.17258 3.07897 -0.01417 3.13182 3.12265 -0.01455 -3.13273 0.00183 0.01341 -3.13522 -1.04622 1.04539 -3.13959 1.06619 -3.12539 -1.02719 3.10037 -1.09120 1.00700 -3.13207 0.01018 0.00537 -3.13557 -0.00302 3.13665 -3.13747 0.00220 -3.13868 0.00565 0.00227 -3.13659 3.13753 -0.00681 -0.00215 3.13670 0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00006 -0.00003 -0.00008 0.00002 -0.00005 0.00002 -0.00004 -0.00000 -0.00001 -0.00005 -0.00001 -0.00003 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00010 0.00004 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00007 -0.00001 0.00003 0.00001 0.00003 0.00006 0.00002 0.00001 -0.00009 0.00003 -0.00002 0.00005 -0.00002 -0.00002 0.00005 -0.00007 0.00001 0.00002 -0.00001 0.00004 -0.00002 -0.00002 -0.00000 -0.00003 0.00001 -0.00003 0.00003 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00016 -0.00015 -0.00017 -0.00009 -0.00014 -0.00015 0.00036 0.00042 0.00036 -0.00041 -0.00048 -0.00047 -0.00040 -0.00005 0.00048 0.00050 0.00051 0.00005 0.00007 0.00008 -0.00002 0.00007 0.00037 0.00046 0.00010 -0.00004 0.00008 -0.00002 -0.00011 0.00003 -0.00016 -0.00017 -0.00021 -0.00016 -0.00017 -0.00021 -0.00011 -0.00012 -0.00016 -0.00003 0.00001 -0.00004 -0.00000 -0.00011 -0.00007 0.00030 0.00034 0.00033 0.00028 0.00031 0.00030 0.00035 0.00038 0.00038 0.00027 0.00030 0.00029 0.00032 0.00034 0.00033 0.00027 0.00029 0.00028 0.00026 0.00026 0.00026 0.00025 0.00024 0.00025 0.00022 0.00021 0.00022 0.00007 0.00006 0.00002 0.00002 -0.00004 -0.00003 0.00000 0.00002 0.00009 0.00010 0.00010 0.00009 0.00010 0.00010 0.00009 0.00009 0.00009 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00000 -0.00002 -0.00000 0.00003 0.00002 0.00003 0.00001 0.00002 0.00002 0.00006 -0.00003 -0.00008 0.00002 -0.00005 0.00002 -0.00004 -0.00000 -0.00001 -0.00005 -0.00001 -0.00003 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00010 0.00004 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00007 -0.00001 0.00003 0.00001 0.00003 0.00006 0.00002 0.00001 -0.00009 0.00003 -0.00002 0.00005 -0.00002 -0.00002 0.00005 -0.00007 0.00001 0.00002 -0.00001 0.00004 -0.00002 -0.00002 -0.00000 -0.00003 0.00001 -0.00003 0.00003 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00016 -0.00015 -0.00017 -0.00009 -0.00014 -0.00015 0.00036 0.00042 0.00036 -0.00041 -0.00048 -0.00047 -0.00040 -0.00005 0.00048 0.00050 0.00051 0.00005 0.00007 0.00008 -0.00002 0.00007 0.00037 0.00046 0.00010 -0.00004 0.00008 -0.00002 -0.00011 0.00003 -0.00016 -0.00017 -0.00021 -0.00016 -0.00017 -0.00021 -0.00011 -0.00012 -0.00016 -0.00003 0.00001 -0.00004 -0.00000 -0.00011 -0.00007 0.00030 0.00034 0.00033 0.00028 0.00031 0.00030 0.00035 0.00038 0.00038 0.00027 0.00030 0.00029 0.00032 0.00034 0.00033 0.00027 0.00029 0.00028 0.00026 0.00026 0.00026 0.00025 0.00024 0.00025 0.00022 0.00021 0.00022 0.00007 0.00006 0.00002 0.00002 -0.00004 -0.00003 0.00000 0.00002 0.00009 0.00010 0.00010 0.00009 0.00010 0.00010 0.00009 0.00009 0.00009 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00000 -0.00002 -0.00000 0.00003 0.00002 0.00003 0.00001 3.32154 3.31674 2.66800 2.72059 2.69261 2.70871 2.56886 2.73829 2.55697 2.49775 2.49468 2.57821 2.91888 2.89701 2.88484 2.87906 2.07217 2.06875 2.05952 2.89781 2.07355 2.06933 2.06227 2.05396 2.64953 2.64124 2.89347 2.06591 2.06985 2.63302 2.62780 2.04444 2.06814 2.06901 2.06580 2.62546 2.04294 2.62559 2.04461 2.03717 2.03944 1.91022 1.88062 2.11784 1.91022 2.24908 1.78922 1.79209 1.86582 1.94647 1.91473 1.85795 1.93867 1.93846 1.77544 1.90841 1.89556 2.05123 1.90947 1.91486 1.79193 1.92267 1.88360 1.95991 1.98029 1.91982 2.01357 1.88358 1.87478 1.92657 1.90422 1.85394 1.94205 1.90934 1.88050 1.89416 1.92509 1.91262 2.15712 2.07689 2.04916 1.95519 1.89703 1.92446 1.92053 1.90526 1.85894 2.13221 2.03057 2.12040 2.13261 2.06192 2.08863 1.93716 1.94306 1.94207 1.87806 1.87998 1.88065 2.07978 2.09713 2.10627 2.07186 2.10992 2.10141 1.92616 2.14009 2.21688 2.07935 2.09138 2.11246 2.00704 2.12385 2.15225 -0.12701 1.89723 -2.23078 0.43778 2.61888 -1.57520 -0.26873 -2.35114 1.81969 0.52784 -1.56282 2.62409 -3.04147 -0.00789 1.67546 -2.51497 -0.43689 -1.33521 0.75755 2.83563 0.00871 -3.12274 3.03178 -0.09967 0.00482 -3.12692 -0.00532 3.12558 0.00017 3.13173 -0.95581 -3.05753 1.13021 1.07324 -1.02849 -3.12394 -3.09746 1.08400 -1.01145 -0.89205 2.25443 -2.95105 0.19544 1.26783 -1.86887 -0.57834 1.48626 -2.60631 -2.66082 -0.59622 1.59439 1.42438 -2.79420 -0.60359 -0.94174 -3.10510 1.18573 1.06893 -1.09442 -3.08678 -3.01892 1.10091 -0.89145 3.06514 0.93922 -1.09241 -1.07742 3.07985 1.04822 0.95356 -1.17237 3.07919 -0.01411 3.13188 3.12267 -0.01453 -3.13277 0.00180 0.01341 -3.13520 -1.04612 1.04549 -3.13949 1.06628 -3.12529 -1.02709 3.10046 -1.09111 1.00709 -3.13209 0.01015 0.00536 -3.13559 -0.00304 3.13664 -3.13750 0.00217 -3.13869 0.00565 0.00225 -3.13660 3.13756 -0.00679 -0.00212 3.13671 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001684 0.000327 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.550898e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7577 1.7551 1.4118 1.4397 1.4249 1.4334 1.3594 1.449 1.3531 1.3218 1.3201 1.3644 1.5446 1.533 1.5266 1.5235 1.0965 1.0947 1.0898 1.5334 1.0973 1.095 1.0913 1.0869 1.4021 1.3977 1.5312 1.0932 1.0953 1.3933 1.3906 1.0819 1.0944 1.0949 1.0932 1.3893 1.0811 1.3894 1.082 1.078 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.4468 107.7459 121.3414 109.4471 128.863 102.5145 102.6787 106.9028 111.5288 109.7068 106.4506 111.0771 111.0639 101.7217 109.3425 108.6072 117.5319 109.4032 109.7148 102.6672 110.1621 107.9235 112.2918 113.4667 109.9969 115.368 107.9217 107.4151 110.3852 109.1049 106.2231 111.2729 109.3965 107.7464 108.5255 110.2993 109.5846 123.5929 118.9972 117.4093 112.0248 108.6915 110.2629 110.0376 109.1632 106.5101 122.1662 116.3451 121.4882 122.1891 118.1396 119.67 110.9905 111.3291 111.2725 107.6051 107.715 107.7532 119.1646 120.1553 120.6801 118.709 120.8887 120.4021 110.3619 122.6185 127.0168 119.1383 119.8278 121.0337 114.9956 121.6883 123.3135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 -7.2678 108.7118 -127.8044 25.0877 150.0587 -90.244 -15.4179 -134.7346 104.2398 30.2662 -89.5153 150.3765 -174.2407 -0.4497 95.9696 -144.1258 -25.0607 -76.5044 43.4002 162.4652 0.5004 -178.9234 173.6873 -5.7366 0.2705 -179.157 -0.3091 179.0832 0.0164 179.4334 -54.7547 -175.1742 64.7679 61.5011 -58.9184 -178.9763 -177.4648 62.1157 -57.9422 -51.1088 129.1689 -169.08 11.1977 72.6476 -107.0747 -33.1538 85.1375 -149.3494 -152.4696 -34.1784 91.3347 81.591 -160.1178 -34.6047 -53.9734 -177.926 67.921 61.2272 -62.7253 -176.8784 -172.9866 63.0609 -51.0922 175.6048 53.7986 -62.6054 -61.7454 176.4484 60.0444 54.6225 -67.1837 176.4123 -0.812 179.4401 178.9144 -0.8335 -179.4922 0.1048 0.7683 -179.6347 -59.9438 59.8966 -179.8853 61.0879 -179.0716 -58.8535 177.6383 -62.5212 57.6969 -179.4541 0.583 0.3077 -179.6551 -0.1728 179.7168 -179.7638 0.1258 -179.8328 0.3237 0.1298 -179.7136 179.7672 -0.3905 -0.123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 624 A 602 A 602 962 624 89 89 2162.8873300495 39 39 39 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 -0.0477509144 0.000000 5.383417 0.000000 3.019924 6.716347 0.000000 4.593184 6.697589 2.278904 0.000000 4.460795 8.237680 2.863792 2.837230 0.000000 4.533811 9.018151 3.195547 3.918738 1.359408 0.000000 6.492992 10.288940 4.392562 4.096494 2.194700 2.265499 0.000000 3.193071 6.089964 1.411813 1.424914 2.471757 3.338686 4.305303 0.000000 4.428597 7.727508 1.439692 2.311873 3.278958 3.587462 4.102474 2.327949 0.000000 5.110722 7.333196 2.301352 1.433378 3.631325 4.399941 4.422912 2.308681 1.526596 0.000000 4.917259 8.173971 2.418022 3.689121 4.677963 4.713025 5.329051 3.603401 1.523528 2.608028 0.000000 3.450185 6.818308 2.445309 2.379657 1.449028 2.448841 3.603894 1.544611 3.346728 3.491611 4.721969 0.000000 2.771140 4.557891 2.408967 2.439625 3.821123 4.653703 5.789884 1.533045 3.482356 3.270147 4.421747 2.537357 0.000000 4.748952 7.258486 2.934722 4.188435 5.658778 5.819863 6.653735 3.974389 2.583495 3.205719 1.533449 5.332354 4.255315 0.000000 1.757671 4.013047 2.989465 3.760404 4.572917 5.124209 6.665483 2.587391 4.292628 4.436792 4.955063 3.261855 1.402081 4.574932 0.000000 4.041370 4.013365 3.540009 2.736462 4.746003 5.773594 6.553564 2.526094 4.285590 3.578827 5.199214 3.500876 1.397677 4.872477 2.392397 0.000000 5.763054 8.196720 4.326560 5.706647 7.011969 6.991750 7.854826 5.465439 3.927594 4.642446 2.541046 6.764490 5.679431 1.531159 5.798188 6.285223 0.000000 2.684107 2.717621 4.309893 4.866155 5.901017 6.489682 8.011153 3.865983 5.532034 5.522629 6.051672 4.529103 2.438852 5.396404 1.393335 2.773820 6.473766 0.000000 4.540531 2.727060 4.714181 4.118867 6.037443 7.018952 7.916368 3.826553 5.527498 4.853778 6.256568 4.706729 2.440893 5.655844 2.784774 1.390578 6.920185 2.418905 0.000000 5.735549 9.103601 3.698851 3.006625 1.353108 2.214433 1.320130 3.262631 3.625207 3.660727 5.055502 2.528062 4.676459 6.184952 5.651393 5.339843 7.535891 6.944639 6.690187 0.000000 3.987401 1.755136 5.007638 4.993962 6.513298 7.310314 8.548124 4.334903 6.040692 5.680065 6.613423 5.112581 2.802792 5.873765 2.399664 2.391727 6.992128 1.389343 1.389409 7.378348 0.000000 5.809622 10.177153 4.070165 4.477840 2.091340 1.321752 1.364355 4.263859 4.021853 4.762059 5.086012 3.483100 5.706084 6.399756 6.326598 6.707966 7.499247 7.704338 8.023112 2.096387 8.444751 0.000000 4.950397 8.635001 2.069442 2.732286 2.828611 2.937906 3.177483 2.823105 1.096550 2.155263 2.156546 3.370784 4.213476 3.511302 5.026178 5.070592 4.690642 6.344903 6.380832 2.977671 6.912661 3.093791 0.000000 5.277330 6.809102 2.786289 2.082009 4.597879 5.366167 5.516907 2.813247 2.190169 1.094745 2.754779 4.217440 3.286489 2.819470 4.387271 3.329533 4.216609 5.269335 4.419603 4.715978 5.267792 5.816691 3.063405 0.000000 6.130321 8.268625 3.238470 2.050328 3.954624 4.731355 4.210365 3.196446 2.200758 1.089849 3.160513 4.115035 4.253623 3.960187 5.479935 4.423385 5.261910 6.561331 5.699163 3.597262 6.639028 4.803323 2.402520 1.789483 0.000000 6.002219 9.021139 3.352066 4.164842 5.254163 5.304987 5.508614 4.392283 2.134010 2.866333 1.097278 5.476469 5.292038 2.174328 5.956532 5.915124 2.808884 7.030280 6.995783 5.374086 7.479822 5.431014 2.481296 2.993955 3.056058 0.000000 4.825532 8.690761 2.700024 4.401099 4.770158 4.492179 5.360108 4.059773 2.125772 3.505251 1.095047 4.943597 4.926308 2.156338 5.244365 5.897587 2.732430 6.386360 6.939530 5.271984 7.136353 4.860645 2.395013 3.788653 4.035552 1.753435 0.000000 4.136598 6.675159 3.362919 2.597044 2.083501 3.269176 3.998006 2.155906 4.159236 3.944611 5.591494 1.091309 2.774476 6.122475 3.617249 3.360371 7.604744 4.689376 4.492662 2.769804 5.041581 4.144366 4.208201 4.603678 4.458712 6.281302 5.926699 0.000000 2.755712 6.687382 2.752286 3.331532 2.059412 2.535607 4.226689 2.175333 3.918812 4.330212 5.112268 1.086914 2.766194 5.618687 2.995560 3.921817 6.955578 4.233784 4.940695 3.342923 5.052748 3.781121 3.968151 4.970357 5.053923 5.986460 5.152595 1.779757 0.000000 3.758357 6.430362 2.551662 4.098967 5.410748 5.571504 6.724055 3.549496 2.778037 3.461306 2.149682 4.872537 3.577526 1.093238 3.644275 4.338388 2.164880 4.429943 5.025311 6.146744 5.048499 6.353666 3.748260 3.122212 4.400726 3.064539 2.517848 5.670680 4.994947 0.000000 5.244766 6.935322 3.324151 3.970737 5.943837 6.327929 6.932895 4.040624 2.868987 2.929853 2.171310 5.522414 4.176812 1.095319 4.695599 4.478543 2.155279 5.389824 5.202382 6.339262 5.604622 6.878003 3.877816 2.213422 3.627172 2.515024 3.067101 6.159149 5.950129 1.753706 0.000000 4.901844 4.869980 3.781374 2.305155 4.673424 5.831439 6.225882 2.679161 4.208463 3.168816 5.234836 3.628424 2.133128 5.076404 3.369532 1.081872 6.533464 3.855677 2.143257 4.993485 3.374327 6.593992 4.913547 2.953663 3.812609 5.784990 6.044851 3.355475 4.302945 4.758208 4.548506 0.000000 5.645894 8.665597 4.481419 6.185666 7.067187 6.841342 7.885863 5.760843 4.210778 5.208563 2.801981 6.903356 6.052365 2.177779 6.008935 6.847076 1.094414 6.742921 7.509206 7.684790 7.446531 7.355231 4.823075 4.961320 5.847283 3.177337 2.543230 7.834625 6.961116 2.522685 3.072125 7.179377 0.000000 6.735643 9.062354 4.958581 6.093787 7.473299 7.459942 8.047706 6.072618 4.260288 4.860693 2.806932 7.371572 6.428231 2.182366 6.707287 6.940484 1.094877 7.421521 7.637027 7.825607 7.846460 7.797881 4.909313 4.438748 5.273951 2.630275 3.077644 8.190344 7.673329 3.081886 2.525092 7.042121 1.766730 0.000000 6.003499 7.811882 4.971130 6.273147 7.769896 7.822748 8.775685 5.988112 4.751323 5.296307 3.495549 7.354709 5.932201 2.180373 5.916319 6.411192 1.093178 6.364902 6.834930 8.355593 6.799775 8.426630 5.614652 4.697116 5.981025 3.808548 3.745052 8.136064 7.497388 2.512190 2.492695 6.742784 1.766596 1.767399 0.000000 2.790906 2.859918 5.006950 5.842692 6.613362 7.046261 8.749900 4.735794 6.285718 6.445315 6.670841 5.278645 3.414791 5.947286 2.150234 3.854897 6.855656 1.081085 3.399510 7.747974 2.152159 8.310054 7.074956 6.198729 7.506593 7.693493 6.874352 5.504288 4.800736 4.908179 6.059348 4.936745 7.004287 7.869165 6.666590 0.000000 5.622221 2.871107 5.619844 4.718060 6.832383 7.899325 8.599836 4.682245 6.282429 5.410046 7.001611 5.551167 3.420097 6.363306 3.866735 2.156188 7.592365 3.398456 1.081964 7.344206 2.150030 8.833348 7.136126 4.883468 6.135219 7.640995 7.771078 5.208506 5.881601 5.840086 5.763764 2.481587 8.275132 8.229344 7.448259 4.292603 0.000000 6.211149 8.935519 4.113371 2.771187 2.136728 3.239112 2.149059 3.403957 3.960008 3.556680 5.437463 2.853734 4.680067 6.453772 5.823180 5.063146 7.868989 7.019443 6.395413 1.078020 7.250672 3.154432 3.490592 4.536913 3.349590 5.679707 5.841867 2.743310 3.828719 6.457496 6.425099 4.531819 8.155098 8.115385 8.631085 7.912757 6.914894 0.000000 6.428809 11.069128 4.819884 5.469127 3.131810 2.100092 2.154895 5.206055 4.700991 5.604460 5.539498 4.469815 6.629114 6.913045 7.142365 7.693797 7.855262 8.523496 8.994714 3.137429 9.346828 1.079222 3.715125 6.639720 5.610772 5.817391 5.135444 5.176700 4.629026 6.909602 7.495189 7.616870 7.587247 8.108379 8.827824 9.054734 9.834618 4.167124 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3483358 0.1544430 0.1337475 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= 602 RedAO= T EigKep= 2.43D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.47D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24352202998 -1817.24352203 1 1.811391684223e+03 -8.601727974502e+03 2.810253189114e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12050 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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= 800000000 NMat= 117 IRICut= 292 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.41% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.59D+02 6.45D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 5.77D+01 1.19D+00. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 5.52D-01 5.41D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 2.92D-03 2.92D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 8.43D-06 2.40D-04. 106 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.69D-08 1.19D-05. 45 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.44D-11 3.46D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 3.40D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 739 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.067 3.717 176.791 6.642 6.593 206.082 391.766 10.131 240.998 8.213 14.739 360.449 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT124725.200S Sat Sep 4 18:40:16 2021 -6.20521641e-01 5.52942583e-01 -9.76369143e-01 2.86066679e+02 3.71708317e+00 1.76790658e+02 6.64230331e+00 6.59349564e+00 2.06081695e+02 -3.2892 -2.2972 -0.0014 -0.0010 0.0007 0.4414 18.4922 32.5770 38.5099 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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0.000002718 0.000002478 -0.000001687 0.000004564 -0.000002653 0.000000580 -0.000005226 0.000007972 0.000009316 -0.000002119 -0.000003781 0.000001502 0.000003984 0.000000880 -0.000015998 0.000001149 -0.000007528 -0.000000856 -0.000000727 0.000000507 0.000000337 0.000000004 -0.000005424 0.000007417 -0.000000095 -0.000003034 0.000002788 -0.000000422 -0.000002733 0.000012973 -0.000000208 0.000014723 0.000001111 0.000023236 0.000001733 -0.000006052 -0.000002582 -0.000000540 0.000000374 0.000003697 0.000002042 -0.000000015 0.000000644 0.000001309 0.000003587 -0.000000023 -0.000003095 0.000000610 -0.000000861 -0.000001251 -0.000002092 -0.000000809 0.000000521 0.000000727 -0.000000456 0.000003445 -0.000000776 -0.000001331 0.000000932 -0.000001019 -0.000000557 -0.000000630 0.000001382 0.000000906 -0.000001306 0.000001410 0.000000201 -0.000000788 -0.000002306 0.000001302 -0.000002826 0.000001775 0.000000629 0.000001399 0.000001459 0.000001471 0.000001217 -0.000001096 -0.000000582 -0.000000620 0.000002808 -0.000002415 -0.000002473 -0.000003011 -0.000001549 0.000000648 -0.000000539 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 4-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF220/ #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 propiconazole_RR CONF220 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2162.8873300495 39 39 39 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 -0.0477509144 0.000000 5.383417 0.000000 3.019924 6.716347 0.000000 4.593184 6.697589 2.278904 0.000000 4.460795 8.237680 2.863792 2.837230 0.000000 4.533811 9.018151 3.195547 3.918738 1.359408 0.000000 6.492992 10.288940 4.392562 4.096494 2.194700 2.265499 0.000000 3.193071 6.089964 1.411813 1.424914 2.471757 3.338686 4.305303 0.000000 4.428597 7.727508 1.439692 2.311873 3.278958 3.587462 4.102474 2.327949 0.000000 5.110722 7.333196 2.301352 1.433378 3.631325 4.399941 4.422912 2.308681 1.526596 0.000000 4.917259 8.173971 2.418022 3.689121 4.677963 4.713025 5.329051 3.603401 1.523528 2.608028 0.000000 3.450185 6.818308 2.445309 2.379657 1.449028 2.448841 3.603894 1.544611 3.346728 3.491611 4.721969 0.000000 2.771140 4.557891 2.408967 2.439625 3.821123 4.653703 5.789884 1.533045 3.482356 3.270147 4.421747 2.537357 0.000000 4.748952 7.258486 2.934722 4.188435 5.658778 5.819863 6.653735 3.974389 2.583495 3.205719 1.533449 5.332354 4.255315 0.000000 1.757671 4.013047 2.989465 3.760404 4.572917 5.124209 6.665483 2.587391 4.292628 4.436792 4.955063 3.261855 1.402081 4.574932 0.000000 4.041370 4.013365 3.540009 2.736462 4.746003 5.773594 6.553564 2.526094 4.285590 3.578827 5.199214 3.500876 1.397677 4.872477 2.392397 0.000000 5.763054 8.196720 4.326560 5.706647 7.011969 6.991750 7.854826 5.465439 3.927594 4.642446 2.541046 6.764490 5.679431 1.531159 5.798188 6.285223 0.000000 2.684107 2.717621 4.309893 4.866155 5.901017 6.489682 8.011153 3.865983 5.532034 5.522629 6.051672 4.529103 2.438852 5.396404 1.393335 2.773820 6.473766 0.000000 4.540531 2.727060 4.714181 4.118867 6.037443 7.018952 7.916368 3.826553 5.527498 4.853778 6.256568 4.706729 2.440893 5.655844 2.784774 1.390578 6.920185 2.418905 0.000000 5.735549 9.103601 3.698851 3.006625 1.353108 2.214433 1.320130 3.262631 3.625207 3.660727 5.055502 2.528062 4.676459 6.184952 5.651393 5.339843 7.535891 6.944639 6.690187 0.000000 3.987401 1.755136 5.007638 4.993962 6.513298 7.310314 8.548124 4.334903 6.040692 5.680065 6.613423 5.112581 2.802792 5.873765 2.399664 2.391727 6.992128 1.389343 1.389409 7.378348 0.000000 5.809622 10.177153 4.070165 4.477840 2.091340 1.321752 1.364355 4.263859 4.021853 4.762059 5.086012 3.483100 5.706084 6.399756 6.326598 6.707966 7.499247 7.704338 8.023112 2.096387 8.444751 0.000000 4.950397 8.635001 2.069442 2.732286 2.828611 2.937906 3.177483 2.823105 1.096550 2.155263 2.156546 3.370784 4.213476 3.511302 5.026178 5.070592 4.690642 6.344903 6.380832 2.977671 6.912661 3.093791 0.000000 5.277330 6.809102 2.786289 2.082009 4.597879 5.366167 5.516907 2.813247 2.190169 1.094745 2.754779 4.217440 3.286489 2.819470 4.387271 3.329533 4.216609 5.269335 4.419603 4.715978 5.267792 5.816691 3.063405 0.000000 6.130321 8.268625 3.238470 2.050328 3.954624 4.731355 4.210365 3.196446 2.200758 1.089849 3.160513 4.115035 4.253623 3.960187 5.479935 4.423385 5.261910 6.561331 5.699163 3.597262 6.639028 4.803323 2.402520 1.789483 0.000000 6.002219 9.021139 3.352066 4.164842 5.254163 5.304987 5.508614 4.392283 2.134010 2.866333 1.097278 5.476469 5.292038 2.174328 5.956532 5.915124 2.808884 7.030280 6.995783 5.374086 7.479822 5.431014 2.481296 2.993955 3.056058 0.000000 4.825532 8.690761 2.700024 4.401099 4.770158 4.492179 5.360108 4.059773 2.125772 3.505251 1.095047 4.943597 4.926308 2.156338 5.244365 5.897587 2.732430 6.386360 6.939530 5.271984 7.136353 4.860645 2.395013 3.788653 4.035552 1.753435 0.000000 4.136598 6.675159 3.362919 2.597044 2.083501 3.269176 3.998006 2.155906 4.159236 3.944611 5.591494 1.091309 2.774476 6.122475 3.617249 3.360371 7.604744 4.689376 4.492662 2.769804 5.041581 4.144366 4.208201 4.603678 4.458712 6.281302 5.926699 0.000000 2.755712 6.687382 2.752286 3.331532 2.059412 2.535607 4.226689 2.175333 3.918812 4.330212 5.112268 1.086914 2.766194 5.618687 2.995560 3.921817 6.955578 4.233784 4.940695 3.342923 5.052748 3.781121 3.968151 4.970357 5.053923 5.986460 5.152595 1.779757 0.000000 3.758357 6.430362 2.551662 4.098967 5.410748 5.571504 6.724055 3.549496 2.778037 3.461306 2.149682 4.872537 3.577526 1.093238 3.644275 4.338388 2.164880 4.429943 5.025311 6.146744 5.048499 6.353666 3.748260 3.122212 4.400726 3.064539 2.517848 5.670680 4.994947 0.000000 5.244766 6.935322 3.324151 3.970737 5.943837 6.327929 6.932895 4.040624 2.868987 2.929853 2.171310 5.522414 4.176812 1.095319 4.695599 4.478543 2.155279 5.389824 5.202382 6.339262 5.604622 6.878003 3.877816 2.213422 3.627172 2.515024 3.067101 6.159149 5.950129 1.753706 0.000000 4.901844 4.869980 3.781374 2.305155 4.673424 5.831439 6.225882 2.679161 4.208463 3.168816 5.234836 3.628424 2.133128 5.076404 3.369532 1.081872 6.533464 3.855677 2.143257 4.993485 3.374327 6.593992 4.913547 2.953663 3.812609 5.784990 6.044851 3.355475 4.302945 4.758208 4.548506 0.000000 5.645894 8.665597 4.481419 6.185666 7.067187 6.841342 7.885863 5.760843 4.210778 5.208563 2.801981 6.903356 6.052365 2.177779 6.008935 6.847076 1.094414 6.742921 7.509206 7.684790 7.446531 7.355231 4.823075 4.961320 5.847283 3.177337 2.543230 7.834625 6.961116 2.522685 3.072125 7.179377 0.000000 6.735643 9.062354 4.958581 6.093787 7.473299 7.459942 8.047706 6.072618 4.260288 4.860693 2.806932 7.371572 6.428231 2.182366 6.707287 6.940484 1.094877 7.421521 7.637027 7.825607 7.846460 7.797881 4.909313 4.438748 5.273951 2.630275 3.077644 8.190344 7.673329 3.081886 2.525092 7.042121 1.766730 0.000000 6.003499 7.811882 4.971130 6.273147 7.769896 7.822748 8.775685 5.988112 4.751323 5.296307 3.495549 7.354709 5.932201 2.180373 5.916319 6.411192 1.093178 6.364902 6.834930 8.355593 6.799775 8.426630 5.614652 4.697116 5.981025 3.808548 3.745052 8.136064 7.497388 2.512190 2.492695 6.742784 1.766596 1.767399 0.000000 2.790906 2.859918 5.006950 5.842692 6.613362 7.046261 8.749900 4.735794 6.285718 6.445315 6.670841 5.278645 3.414791 5.947286 2.150234 3.854897 6.855656 1.081085 3.399510 7.747974 2.152159 8.310054 7.074956 6.198729 7.506593 7.693493 6.874352 5.504288 4.800736 4.908179 6.059348 4.936745 7.004287 7.869165 6.666590 0.000000 5.622221 2.871107 5.619844 4.718060 6.832383 7.899325 8.599836 4.682245 6.282429 5.410046 7.001611 5.551167 3.420097 6.363306 3.866735 2.156188 7.592365 3.398456 1.081964 7.344206 2.150030 8.833348 7.136126 4.883468 6.135219 7.640995 7.771078 5.208506 5.881601 5.840086 5.763764 2.481587 8.275132 8.229344 7.448259 4.292603 0.000000 6.211149 8.935519 4.113371 2.771187 2.136728 3.239112 2.149059 3.403957 3.960008 3.556680 5.437463 2.853734 4.680067 6.453772 5.823180 5.063146 7.868989 7.019443 6.395413 1.078020 7.250672 3.154432 3.490592 4.536913 3.349590 5.679707 5.841867 2.743310 3.828719 6.457496 6.425099 4.531819 8.155098 8.115385 8.631085 7.912757 6.914894 0.000000 6.428809 11.069128 4.819884 5.469127 3.131810 2.100092 2.154895 5.206055 4.700991 5.604460 5.539498 4.469815 6.629114 6.913045 7.142365 7.693797 7.855262 8.523496 8.994714 3.137429 9.346828 1.079222 3.715125 6.639720 5.610772 5.817391 5.135444 5.176700 4.629026 6.909602 7.495189 7.616870 7.587247 8.108379 8.827824 9.054734 9.834618 4.167124 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3483358 0.1544430 0.1337475 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= 602 RedAO= T EigKep= 2.43D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.47D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24352203011 -1817.24352203 1 1.811391684068e+03 -8.601727973594e+03 2.810253188361e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. PT931.400S Sat Sep 4 18:41:20 2021 GINC-COPERNICIO PAULAPLA 04-Sep-2021 0 Wavefunction propiconazole_RR CONF220 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.243522 RMSD=3.108e-09 Dipole=-0.4107056,-0.5350417,-1.0904777 Quadrupole=6.3075989,-11.360637,5.0530381,-5.441213,-0.2502768,-1.5987795 PG=C01 [X(C15H17Cl2N3O2)] 0 0.0336246192 -1.1143521597 2.3507399331 0 0.8492413148 -5.4112829165 -0.7881032782 0 -0.7494186166 1.0113288223 0.353676437 0 0.4360281558 1.2263914318 -1.5807138832 0 1.5667106946 2.6807335536 0.5771372013 0 1.0817655727 3.2501878321 1.712275896 0 1.422942147 4.8217391327 0.1165589164 0 0.457745741 0.6448125185 -0.2800700132 0 -1.4551888415 1.9577709235 -0.4702468205 0 -0.9121985293 1.626361872 -1.8579873541 0 -2.9540901411 1.803543438 -0.2451963845 0 1.6832043764 1.2423727153 0.4458752859 0 0.5560760782 -0.8829417488 -0.3608477674 0 -3.5050099525 0.3856125396 -0.4386542614 0 0.3754317093 -1.7312561247 0.7407695366 0 0.8464903091 -1.479091286 -1.591199783 0 -4.9931897703 0.2952721976 -0.0899334212 0 0.4634673929 -3.1161122894 0.6150488141 0 0.9409951942 -2.8582138185 -1.7421860189 0 1.7557960444 3.6370070144 -0.3613124884 0 0.7428804482 -3.6665556714 -0.629625737 0 1.0177509935 4.5294743132 1.3861516445 0 -1.1409942637 2.9697899795 -0.1882528203 0 -1.4592236081 0.8055268114 -2.3328139087 0 -0.8761732225 2.4862189025 -2.5266565386 0 -3.469598486 2.507913648 -0.9101273712 0 -3.1679185268 2.1348488949 0.7763912302 0 2.5785063231 1.0023318359 -0.1301205218 0 1.770139949 0.8244409193 1.4454533276 0 -2.9309707927 -0.301855394 0.1882714786 0 -3.3578551949 0.0594349633 -1.4738726956 0 0.9941190611 -0.8351963933 -2.4479683331 0 -5.1690877281 0.5753494559 0.9533113769 0 -5.5906459553 0.9643865101 -0.7176981461 0 -5.3724571573 -0.7203699326 -0.2301633353 0 0.3148605855 -3.7502917993 1.4778791127 0 1.1625059631 -3.2976047673 -2.7057808212 0 2.1197218962 3.4154881999 -1.351572549 0 0.6772469459 5.2766956077 2.0864642804 Gaussian 16 4-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF220/ #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 propiconazole_RR CONF220 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2162.8873300495 39 39 39 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 -0.0477509144 0.000000 5.383417 0.000000 3.019924 6.716347 0.000000 4.593184 6.697589 2.278904 0.000000 4.460795 8.237680 2.863792 2.837230 0.000000 4.533811 9.018151 3.195547 3.918738 1.359408 0.000000 6.492992 10.288940 4.392562 4.096494 2.194700 2.265499 0.000000 3.193071 6.089964 1.411813 1.424914 2.471757 3.338686 4.305303 0.000000 4.428597 7.727508 1.439692 2.311873 3.278958 3.587462 4.102474 2.327949 0.000000 5.110722 7.333196 2.301352 1.433378 3.631325 4.399941 4.422912 2.308681 1.526596 0.000000 4.917259 8.173971 2.418022 3.689121 4.677963 4.713025 5.329051 3.603401 1.523528 2.608028 0.000000 3.450185 6.818308 2.445309 2.379657 1.449028 2.448841 3.603894 1.544611 3.346728 3.491611 4.721969 0.000000 2.771140 4.557891 2.408967 2.439625 3.821123 4.653703 5.789884 1.533045 3.482356 3.270147 4.421747 2.537357 0.000000 4.748952 7.258486 2.934722 4.188435 5.658778 5.819863 6.653735 3.974389 2.583495 3.205719 1.533449 5.332354 4.255315 0.000000 1.757671 4.013047 2.989465 3.760404 4.572917 5.124209 6.665483 2.587391 4.292628 4.436792 4.955063 3.261855 1.402081 4.574932 0.000000 4.041370 4.013365 3.540009 2.736462 4.746003 5.773594 6.553564 2.526094 4.285590 3.578827 5.199214 3.500876 1.397677 4.872477 2.392397 0.000000 5.763054 8.196720 4.326560 5.706647 7.011969 6.991750 7.854826 5.465439 3.927594 4.642446 2.541046 6.764490 5.679431 1.531159 5.798188 6.285223 0.000000 2.684107 2.717621 4.309893 4.866155 5.901017 6.489682 8.011153 3.865983 5.532034 5.522629 6.051672 4.529103 2.438852 5.396404 1.393335 2.773820 6.473766 0.000000 4.540531 2.727060 4.714181 4.118867 6.037443 7.018952 7.916368 3.826553 5.527498 4.853778 6.256568 4.706729 2.440893 5.655844 2.784774 1.390578 6.920185 2.418905 0.000000 5.735549 9.103601 3.698851 3.006625 1.353108 2.214433 1.320130 3.262631 3.625207 3.660727 5.055502 2.528062 4.676459 6.184952 5.651393 5.339843 7.535891 6.944639 6.690187 0.000000 3.987401 1.755136 5.007638 4.993962 6.513298 7.310314 8.548124 4.334903 6.040692 5.680065 6.613423 5.112581 2.802792 5.873765 2.399664 2.391727 6.992128 1.389343 1.389409 7.378348 0.000000 5.809622 10.177153 4.070165 4.477840 2.091340 1.321752 1.364355 4.263859 4.021853 4.762059 5.086012 3.483100 5.706084 6.399756 6.326598 6.707966 7.499247 7.704338 8.023112 2.096387 8.444751 0.000000 4.950397 8.635001 2.069442 2.732286 2.828611 2.937906 3.177483 2.823105 1.096550 2.155263 2.156546 3.370784 4.213476 3.511302 5.026178 5.070592 4.690642 6.344903 6.380832 2.977671 6.912661 3.093791 0.000000 5.277330 6.809102 2.786289 2.082009 4.597879 5.366167 5.516907 2.813247 2.190169 1.094745 2.754779 4.217440 3.286489 2.819470 4.387271 3.329533 4.216609 5.269335 4.419603 4.715978 5.267792 5.816691 3.063405 0.000000 6.130321 8.268625 3.238470 2.050328 3.954624 4.731355 4.210365 3.196446 2.200758 1.089849 3.160513 4.115035 4.253623 3.960187 5.479935 4.423385 5.261910 6.561331 5.699163 3.597262 6.639028 4.803323 2.402520 1.789483 0.000000 6.002219 9.021139 3.352066 4.164842 5.254163 5.304987 5.508614 4.392283 2.134010 2.866333 1.097278 5.476469 5.292038 2.174328 5.956532 5.915124 2.808884 7.030280 6.995783 5.374086 7.479822 5.431014 2.481296 2.993955 3.056058 0.000000 4.825532 8.690761 2.700024 4.401099 4.770158 4.492179 5.360108 4.059773 2.125772 3.505251 1.095047 4.943597 4.926308 2.156338 5.244365 5.897587 2.732430 6.386360 6.939530 5.271984 7.136353 4.860645 2.395013 3.788653 4.035552 1.753435 0.000000 4.136598 6.675159 3.362919 2.597044 2.083501 3.269176 3.998006 2.155906 4.159236 3.944611 5.591494 1.091309 2.774476 6.122475 3.617249 3.360371 7.604744 4.689376 4.492662 2.769804 5.041581 4.144366 4.208201 4.603678 4.458712 6.281302 5.926699 0.000000 2.755712 6.687382 2.752286 3.331532 2.059412 2.535607 4.226689 2.175333 3.918812 4.330212 5.112268 1.086914 2.766194 5.618687 2.995560 3.921817 6.955578 4.233784 4.940695 3.342923 5.052748 3.781121 3.968151 4.970357 5.053923 5.986460 5.152595 1.779757 0.000000 3.758357 6.430362 2.551662 4.098967 5.410748 5.571504 6.724055 3.549496 2.778037 3.461306 2.149682 4.872537 3.577526 1.093238 3.644275 4.338388 2.164880 4.429943 5.025311 6.146744 5.048499 6.353666 3.748260 3.122212 4.400726 3.064539 2.517848 5.670680 4.994947 0.000000 5.244766 6.935322 3.324151 3.970737 5.943837 6.327929 6.932895 4.040624 2.868987 2.929853 2.171310 5.522414 4.176812 1.095319 4.695599 4.478543 2.155279 5.389824 5.202382 6.339262 5.604622 6.878003 3.877816 2.213422 3.627172 2.515024 3.067101 6.159149 5.950129 1.753706 0.000000 4.901844 4.869980 3.781374 2.305155 4.673424 5.831439 6.225882 2.679161 4.208463 3.168816 5.234836 3.628424 2.133128 5.076404 3.369532 1.081872 6.533464 3.855677 2.143257 4.993485 3.374327 6.593992 4.913547 2.953663 3.812609 5.784990 6.044851 3.355475 4.302945 4.758208 4.548506 0.000000 5.645894 8.665597 4.481419 6.185666 7.067187 6.841342 7.885863 5.760843 4.210778 5.208563 2.801981 6.903356 6.052365 2.177779 6.008935 6.847076 1.094414 6.742921 7.509206 7.684790 7.446531 7.355231 4.823075 4.961320 5.847283 3.177337 2.543230 7.834625 6.961116 2.522685 3.072125 7.179377 0.000000 6.735643 9.062354 4.958581 6.093787 7.473299 7.459942 8.047706 6.072618 4.260288 4.860693 2.806932 7.371572 6.428231 2.182366 6.707287 6.940484 1.094877 7.421521 7.637027 7.825607 7.846460 7.797881 4.909313 4.438748 5.273951 2.630275 3.077644 8.190344 7.673329 3.081886 2.525092 7.042121 1.766730 0.000000 6.003499 7.811882 4.971130 6.273147 7.769896 7.822748 8.775685 5.988112 4.751323 5.296307 3.495549 7.354709 5.932201 2.180373 5.916319 6.411192 1.093178 6.364902 6.834930 8.355593 6.799775 8.426630 5.614652 4.697116 5.981025 3.808548 3.745052 8.136064 7.497388 2.512190 2.492695 6.742784 1.766596 1.767399 0.000000 2.790906 2.859918 5.006950 5.842692 6.613362 7.046261 8.749900 4.735794 6.285718 6.445315 6.670841 5.278645 3.414791 5.947286 2.150234 3.854897 6.855656 1.081085 3.399510 7.747974 2.152159 8.310054 7.074956 6.198729 7.506593 7.693493 6.874352 5.504288 4.800736 4.908179 6.059348 4.936745 7.004287 7.869165 6.666590 0.000000 5.622221 2.871107 5.619844 4.718060 6.832383 7.899325 8.599836 4.682245 6.282429 5.410046 7.001611 5.551167 3.420097 6.363306 3.866735 2.156188 7.592365 3.398456 1.081964 7.344206 2.150030 8.833348 7.136126 4.883468 6.135219 7.640995 7.771078 5.208506 5.881601 5.840086 5.763764 2.481587 8.275132 8.229344 7.448259 4.292603 0.000000 6.211149 8.935519 4.113371 2.771187 2.136728 3.239112 2.149059 3.403957 3.960008 3.556680 5.437463 2.853734 4.680067 6.453772 5.823180 5.063146 7.868989 7.019443 6.395413 1.078020 7.250672 3.154432 3.490592 4.536913 3.349590 5.679707 5.841867 2.743310 3.828719 6.457496 6.425099 4.531819 8.155098 8.115385 8.631085 7.912757 6.914894 0.000000 6.428809 11.069128 4.819884 5.469127 3.131810 2.100092 2.154895 5.206055 4.700991 5.604460 5.539498 4.469815 6.629114 6.913045 7.142365 7.693797 7.855262 8.523496 8.994714 3.137429 9.346828 1.079222 3.715125 6.639720 5.610772 5.817391 5.135444 5.176700 4.629026 6.909602 7.495189 7.616870 7.587247 8.108379 8.827824 9.054734 9.834618 4.167124 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3483358 0.1544430 0.1337475 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= 602 RedAO= T EigKep= 2.43D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.47D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24352203011 -1817.24352203 1 1.811391684068e+03 -8.601727973594e+03 2.810253188361e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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 4.9637 249.78 0.0052 0.000 87 90 0.38494 87 91 0.14661 89 90 -0.21160 89 91 0.51446 -1817.06110965 2 Singlet-A 5.3689 230.93 0.0197 0.000 85 90 0.18680 86 90 0.12971 88 90 0.62470 89 90 -0.21631 3 Singlet-A 5.4502 227.49 0.0002 0.000 85 91 0.17808 86 91 0.11135 88 91 0.64820 89 91 -0.14199 4 Singlet-A 5.4776 226.35 0.1070 0.000 87 90 0.15740 87 91 -0.27611 88 90 0.18935 88 91 0.10165 89 90 0.54981 89 91 0.19349 5 Singlet-A 5.7759 214.66 0.0025 0.000 83 90 0.12898 85 90 0.40658 86 90 0.48047 87 90 0.14176 88 90 -0.22971 6 Singlet-A 5.8366 212.42 0.0025 0.000 83 91 0.11373 85 91 0.38681 86 91 0.41330 87 91 0.16845 88 91 -0.19293 89 92 0.25243 89 93 0.10368 7 Singlet-A 5.8450 212.12 0.0034 0.000 85 91 -0.17271 86 91 -0.18244 88 92 0.10682 89 92 0.56461 89 93 0.22793 89 94 0.12727 8 Singlet-A 5.8894 210.52 0.0014 0.000 85 90 0.44423 85 91 -0.10421 85 92 -0.10014 85 93 0.14029 86 90 -0.36777 86 92 0.17821 86 93 -0.24057 9 Singlet-A 6.0390 205.31 0.1947 0.000 84 90 -0.31791 85 91 -0.23349 86 91 0.40132 87 90 -0.10060 87 91 -0.30183 89 90 -0.15170 89 91 0.11130 10 Singlet-A 6.0428 205.18 0.1514 0.000 84 90 -0.25822 85 91 0.42687 86 91 -0.29210 87 90 -0.13856 87 91 -0.27452 89 90 -0.11589 89 91 0.12276 PT59771S Sat Sep 4 19:43:46 2021 GINC-COPERNICIO PAULAPLA 04-Sep-2021 0 Electronic spectrum propiconazole_RR CONF220 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.243522 RMSD=2.477e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 0.0336246192 -1.1143521597 2.3507399331 0 0.8492413148 -5.4112829165 -0.7881032782 0 -0.7494186166 1.0113288223 0.353676437 0 0.4360281558 1.2263914318 -1.5807138832 0 1.5667106946 2.6807335536 0.5771372013 0 1.0817655727 3.2501878321 1.712275896 0 1.422942147 4.8217391327 0.1165589164 0 0.457745741 0.6448125185 -0.2800700132 0 -1.4551888415 1.9577709235 -0.4702468205 0 -0.9121985293 1.626361872 -1.8579873541 0 -2.9540901411 1.803543438 -0.2451963845 0 1.6832043764 1.2423727153 0.4458752859 0 0.5560760782 -0.8829417488 -0.3608477674 0 -3.5050099525 0.3856125396 -0.4386542614 0 0.3754317093 -1.7312561247 0.7407695366 0 0.8464903091 -1.479091286 -1.591199783 0 -4.9931897703 0.2952721976 -0.0899334212 0 0.4634673929 -3.1161122894 0.6150488141 0 0.9409951942 -2.8582138185 -1.7421860189 0 1.7557960444 3.6370070144 -0.3613124884 0 0.7428804482 -3.6665556714 -0.629625737 0 1.0177509935 4.5294743132 1.3861516445 0 -1.1409942637 2.9697899795 -0.1882528203 0 -1.4592236081 0.8055268114 -2.3328139087 0 -0.8761732225 2.4862189025 -2.5266565386 0 -3.469598486 2.507913648 -0.9101273712 0 -3.1679185268 2.1348488949 0.7763912302 0 2.5785063231 1.0023318359 -0.1301205218 0 1.770139949 0.8244409193 1.4454533276 0 -2.9309707927 -0.301855394 0.1882714786 0 -3.3578551949 0.0594349633 -1.4738726956 0 0.9941190611 -0.8351963933 -2.4479683331 0 -5.1690877281 0.5753494559 0.9533113769 0 -5.5906459553 0.9643865101 -0.7176981461 0 -5.3724571573 -0.7203699326 -0.2301633353 0 0.3148605855 -3.7502917993 1.4778791127 0 1.1625059631 -3.2976047673 -2.7057808212 0 2.1197218962 3.4154881999 -1.351572549 0 0.6772469459 5.2766956077 2.0864642804 Gaussian 16 4-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF220/ #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 propiconazole_RR CONF220 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1159 A 1027 A 1027 1497 1159 89 89 2162.8873300495 39 39 39 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 -0.0477509144 0.000000 5.383417 0.000000 3.019924 6.716347 0.000000 4.593184 6.697589 2.278904 0.000000 4.460795 8.237680 2.863792 2.837230 0.000000 4.533811 9.018151 3.195547 3.918738 1.359408 0.000000 6.492992 10.288940 4.392562 4.096494 2.194700 2.265499 0.000000 3.193071 6.089964 1.411813 1.424914 2.471757 3.338686 4.305303 0.000000 4.428597 7.727508 1.439692 2.311873 3.278958 3.587462 4.102474 2.327949 0.000000 5.110722 7.333196 2.301352 1.433378 3.631325 4.399941 4.422912 2.308681 1.526596 0.000000 4.917259 8.173971 2.418022 3.689121 4.677963 4.713025 5.329051 3.603401 1.523528 2.608028 0.000000 3.450185 6.818308 2.445309 2.379657 1.449028 2.448841 3.603894 1.544611 3.346728 3.491611 4.721969 0.000000 2.771140 4.557891 2.408967 2.439625 3.821123 4.653703 5.789884 1.533045 3.482356 3.270147 4.421747 2.537357 0.000000 4.748952 7.258486 2.934722 4.188435 5.658778 5.819863 6.653735 3.974389 2.583495 3.205719 1.533449 5.332354 4.255315 0.000000 1.757671 4.013047 2.989465 3.760404 4.572917 5.124209 6.665483 2.587391 4.292628 4.436792 4.955063 3.261855 1.402081 4.574932 0.000000 4.041370 4.013365 3.540009 2.736462 4.746003 5.773594 6.553564 2.526094 4.285590 3.578827 5.199214 3.500876 1.397677 4.872477 2.392397 0.000000 5.763054 8.196720 4.326560 5.706647 7.011969 6.991750 7.854826 5.465439 3.927594 4.642446 2.541046 6.764490 5.679431 1.531159 5.798188 6.285223 0.000000 2.684107 2.717621 4.309893 4.866155 5.901017 6.489682 8.011153 3.865983 5.532034 5.522629 6.051672 4.529103 2.438852 5.396404 1.393335 2.773820 6.473766 0.000000 4.540531 2.727060 4.714181 4.118867 6.037443 7.018952 7.916368 3.826553 5.527498 4.853778 6.256568 4.706729 2.440893 5.655844 2.784774 1.390578 6.920185 2.418905 0.000000 5.735549 9.103601 3.698851 3.006625 1.353108 2.214433 1.320130 3.262631 3.625207 3.660727 5.055502 2.528062 4.676459 6.184952 5.651393 5.339843 7.535891 6.944639 6.690187 0.000000 3.987401 1.755136 5.007638 4.993962 6.513298 7.310314 8.548124 4.334903 6.040692 5.680065 6.613423 5.112581 2.802792 5.873765 2.399664 2.391727 6.992128 1.389343 1.389409 7.378348 0.000000 5.809622 10.177153 4.070165 4.477840 2.091340 1.321752 1.364355 4.263859 4.021853 4.762059 5.086012 3.483100 5.706084 6.399756 6.326598 6.707966 7.499247 7.704338 8.023112 2.096387 8.444751 0.000000 4.950397 8.635001 2.069442 2.732286 2.828611 2.937906 3.177483 2.823105 1.096550 2.155263 2.156546 3.370784 4.213476 3.511302 5.026178 5.070592 4.690642 6.344903 6.380832 2.977671 6.912661 3.093791 0.000000 5.277330 6.809102 2.786289 2.082009 4.597879 5.366167 5.516907 2.813247 2.190169 1.094745 2.754779 4.217440 3.286489 2.819470 4.387271 3.329533 4.216609 5.269335 4.419603 4.715978 5.267792 5.816691 3.063405 0.000000 6.130321 8.268625 3.238470 2.050328 3.954624 4.731355 4.210365 3.196446 2.200758 1.089849 3.160513 4.115035 4.253623 3.960187 5.479935 4.423385 5.261910 6.561331 5.699163 3.597262 6.639028 4.803323 2.402520 1.789483 0.000000 6.002219 9.021139 3.352066 4.164842 5.254163 5.304987 5.508614 4.392283 2.134010 2.866333 1.097278 5.476469 5.292038 2.174328 5.956532 5.915124 2.808884 7.030280 6.995783 5.374086 7.479822 5.431014 2.481296 2.993955 3.056058 0.000000 4.825532 8.690761 2.700024 4.401099 4.770158 4.492179 5.360108 4.059773 2.125772 3.505251 1.095047 4.943597 4.926308 2.156338 5.244365 5.897587 2.732430 6.386360 6.939530 5.271984 7.136353 4.860645 2.395013 3.788653 4.035552 1.753435 0.000000 4.136598 6.675159 3.362919 2.597044 2.083501 3.269176 3.998006 2.155906 4.159236 3.944611 5.591494 1.091309 2.774476 6.122475 3.617249 3.360371 7.604744 4.689376 4.492662 2.769804 5.041581 4.144366 4.208201 4.603678 4.458712 6.281302 5.926699 0.000000 2.755712 6.687382 2.752286 3.331532 2.059412 2.535607 4.226689 2.175333 3.918812 4.330212 5.112268 1.086914 2.766194 5.618687 2.995560 3.921817 6.955578 4.233784 4.940695 3.342923 5.052748 3.781121 3.968151 4.970357 5.053923 5.986460 5.152595 1.779757 0.000000 3.758357 6.430362 2.551662 4.098967 5.410748 5.571504 6.724055 3.549496 2.778037 3.461306 2.149682 4.872537 3.577526 1.093238 3.644275 4.338388 2.164880 4.429943 5.025311 6.146744 5.048499 6.353666 3.748260 3.122212 4.400726 3.064539 2.517848 5.670680 4.994947 0.000000 5.244766 6.935322 3.324151 3.970737 5.943837 6.327929 6.932895 4.040624 2.868987 2.929853 2.171310 5.522414 4.176812 1.095319 4.695599 4.478543 2.155279 5.389824 5.202382 6.339262 5.604622 6.878003 3.877816 2.213422 3.627172 2.515024 3.067101 6.159149 5.950129 1.753706 0.000000 4.901844 4.869980 3.781374 2.305155 4.673424 5.831439 6.225882 2.679161 4.208463 3.168816 5.234836 3.628424 2.133128 5.076404 3.369532 1.081872 6.533464 3.855677 2.143257 4.993485 3.374327 6.593992 4.913547 2.953663 3.812609 5.784990 6.044851 3.355475 4.302945 4.758208 4.548506 0.000000 5.645894 8.665597 4.481419 6.185666 7.067187 6.841342 7.885863 5.760843 4.210778 5.208563 2.801981 6.903356 6.052365 2.177779 6.008935 6.847076 1.094414 6.742921 7.509206 7.684790 7.446531 7.355231 4.823075 4.961320 5.847283 3.177337 2.543230 7.834625 6.961116 2.522685 3.072125 7.179377 0.000000 6.735643 9.062354 4.958581 6.093787 7.473299 7.459942 8.047706 6.072618 4.260288 4.860693 2.806932 7.371572 6.428231 2.182366 6.707287 6.940484 1.094877 7.421521 7.637027 7.825607 7.846460 7.797881 4.909313 4.438748 5.273951 2.630275 3.077644 8.190344 7.673329 3.081886 2.525092 7.042121 1.766730 0.000000 6.003499 7.811882 4.971130 6.273147 7.769896 7.822748 8.775685 5.988112 4.751323 5.296307 3.495549 7.354709 5.932201 2.180373 5.916319 6.411192 1.093178 6.364902 6.834930 8.355593 6.799775 8.426630 5.614652 4.697116 5.981025 3.808548 3.745052 8.136064 7.497388 2.512190 2.492695 6.742784 1.766596 1.767399 0.000000 2.790906 2.859918 5.006950 5.842692 6.613362 7.046261 8.749900 4.735794 6.285718 6.445315 6.670841 5.278645 3.414791 5.947286 2.150234 3.854897 6.855656 1.081085 3.399510 7.747974 2.152159 8.310054 7.074956 6.198729 7.506593 7.693493 6.874352 5.504288 4.800736 4.908179 6.059348 4.936745 7.004287 7.869165 6.666590 0.000000 5.622221 2.871107 5.619844 4.718060 6.832383 7.899325 8.599836 4.682245 6.282429 5.410046 7.001611 5.551167 3.420097 6.363306 3.866735 2.156188 7.592365 3.398456 1.081964 7.344206 2.150030 8.833348 7.136126 4.883468 6.135219 7.640995 7.771078 5.208506 5.881601 5.840086 5.763764 2.481587 8.275132 8.229344 7.448259 4.292603 0.000000 6.211149 8.935519 4.113371 2.771187 2.136728 3.239112 2.149059 3.403957 3.960008 3.556680 5.437463 2.853734 4.680067 6.453772 5.823180 5.063146 7.868989 7.019443 6.395413 1.078020 7.250672 3.154432 3.490592 4.536913 3.349590 5.679707 5.841867 2.743310 3.828719 6.457496 6.425099 4.531819 8.155098 8.115385 8.631085 7.912757 6.914894 0.000000 6.428809 11.069128 4.819884 5.469127 3.131810 2.100092 2.154895 5.206055 4.700991 5.604460 5.539498 4.469815 6.629114 6.913045 7.142365 7.693797 7.855262 8.523496 8.994714 3.137429 9.346828 1.079222 3.715125 6.639720 5.610772 5.817391 5.135444 5.176700 4.629026 6.909602 7.495189 7.616870 7.587247 8.108379 8.827824 9.054734 9.834618 4.167124 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3483358 0.1544430 0.1337475 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= 1027 RedAO= T EigKep= 1.05D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.64D-07 NBFU= 1024 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= 1132 1129 1129 1129 1132 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24797084647 -1817.31520030906 -0.067229462589 -1817.31495550359 0.000244805467 -1817.31573196466 -0.000776461073 -1817.31575907131 -0.000027106646 -1817.31576608652 -0.000007015211 -1817.31576723251 -0.000001145993 -1817.31576730719 -0.000000074681 -1817.31576731868 -0.000000011485 -1817.31576731987 -0.000000001191 -1817.31576731982 0.000000000054 -1817.31576731974 0.000000000073 -1817.31576732 12 1.811069802767e+03 -8.601869068426e+03 2.810643919204e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603313144 LenY= 6601968704 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. PT52375.300S Sat Sep 4 20:38:29 2021 GINC-COPERNICIO PAULAPLA 04-Sep-2021 0 Single Point propiconazole_RR CONF220 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3157673 RMSD=8.183e-09 Dipole=-0.3914712,-0.5247933,-1.0623801 Quadrupole=6.2927282,-11.2833763,4.9906481,-5.2595283,-0.326282,-1.5801628 PG=C01 [X(C15H17Cl2N3O2)] 0 0.0336246192 -1.1143521597 2.3507399331 0 0.8492413148 -5.4112829165 -0.7881032782 0 -0.7494186166 1.0113288223 0.353676437 0 0.4360281558 1.2263914318 -1.5807138832 0 1.5667106946 2.6807335536 0.5771372013 0 1.0817655727 3.2501878321 1.712275896 0 1.422942147 4.8217391327 0.1165589164 0 0.457745741 0.6448125185 -0.2800700132 0 -1.4551888415 1.9577709235 -0.4702468205 0 -0.9121985293 1.626361872 -1.8579873541 0 -2.9540901411 1.803543438 -0.2451963845 0 1.6832043764 1.2423727153 0.4458752859 0 0.5560760782 -0.8829417488 -0.3608477674 0 -3.5050099525 0.3856125396 -0.4386542614 0 0.3754317093 -1.7312561247 0.7407695366 0 0.8464903091 -1.479091286 -1.591199783 0 -4.9931897703 0.2952721976 -0.0899334212 0 0.4634673929 -3.1161122894 0.6150488141 0 0.9409951942 -2.8582138185 -1.7421860189 0 1.7557960444 3.6370070144 -0.3613124884 0 0.7428804482 -3.6665556714 -0.629625737 0 1.0177509935 4.5294743132 1.3861516445 0 -1.1409942637 2.9697899795 -0.1882528203 0 -1.4592236081 0.8055268114 -2.3328139087 0 -0.8761732225 2.4862189025 -2.5266565386 0 -3.469598486 2.507913648 -0.9101273712 0 -3.1679185268 2.1348488949 0.7763912302 0 2.5785063231 1.0023318359 -0.1301205218 0 1.770139949 0.8244409193 1.4454533276 0 -2.9309707927 -0.301855394 0.1882714786 0 -3.3578551949 0.0594349633 -1.4738726956 0 0.9941190611 -0.8351963933 -2.4479683331 0 -5.1690877281 0.5753494559 0.9533113769 0 -5.5906459553 0.9643865101 -0.7176981461 0 -5.3724571573 -0.7203699326 -0.2301633353 0 0.3148605855 -3.7502917993 1.4778791127 0 1.1625059631 -3.2976047673 -2.7057808212 0 2.1197218962 3.4154881999 -1.351572549 0 0.6772469459 5.2766956077 2.0864642804