Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF17 gas EM64L-G16RevC.01 2-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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0729,-.8981,2.3641;.2921,-5.2902,-.623;-.6137,1.2716,.4275;.4109,1.2537,-1.5716;1.8369,2.6398,.4812;2.4231,3.3723,-.471;1.463,4.7011,1.0606;.4715,.7428,-.2723;-1.5503,1.7927,-.504;-.6357,2.1996,-1.6518;-2.6103,.7749,-.8992;1.7742,1.2079,.4004;.4272,-.7814,-.3267;-3.3986,.2117,.2757;.183,-1.5764,.7918;.6542,-1.4359,-1.5341;-4.4179,-.8286,-.1648;.1383,-2.9602,.7072;.6203,-2.8148,-1.6425;1.2607,3.45,1.3827;.3547,-3.5711,-.5146;2.1766,4.5988,-.0817;-2.0213,2.6581,-.0299;-1.1118,2.1178,-2.6306;-.2516,3.218,-1.5343;-2.1511,-.0452,-1.4617;-3.2976,1.2686,-1.595;2.6278,.8621,-.1803;1.8555,.7905,1.4034;-3.9067,1.0276,.7989;-2.7137,-.2331,.9996;.8546,-.8488,-2.4185;-4.9807,-1.2186,.6831;-5.1364,-.4127,-.8732;-3.9292,-1.6746,-.6509;-.064,-3.5508,1.5893;.7966,-3.2936,-2.5953;.7206,3.085,2.242;2.533,5.453,-.6359; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2617212/Gau-41873.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2617212/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF17/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 CONF17 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 1.7314 1.7236 1.3954 1.42 1.3974 1.413 1.3367 1.4356 1.3421 1.3102 1.3077 1.3507 1.5381 1.5258 1.523 1.5218 1.0934 1.0914 1.0947 1.5228 1.0954 1.0956 1.0887 1.0895 1.3938 1.392 1.5216 1.0943 1.0914 1.3871 1.3836 1.0803 1.0899 1.0914 1.0912 1.383 1.0806 1.3838 1.0807 1.0786 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 108.8469 109.2501 121.7081 109.6308 128.4081 102.6391 102.567 107.0995 108.9498 111.9536 109.4381 109.3227 110.0102 101.3231 112.6023 106.8684 113.6577 111.963 109.9927 102.893 108.8955 110.8994 113.1957 112.2292 108.6071 114.0498 110.0048 107.4874 109.6544 109.3856 105.9199 111.2987 108.211 109.0865 109.5554 110.4907 108.1143 123.1146 119.7271 117.1534 112.0974 109.4775 109.7312 109.7091 109.4973 106.1524 122.083 116.1971 121.719 122.1834 118.9996 118.8145 111.4301 111.6146 111.0419 107.5384 107.4833 107.5249 119.3095 120.0951 120.5954 119.0463 120.438 120.5155 110.2241 123.0792 126.6956 119.3727 120.0527 120.5746 114.9345 121.7711 123.2907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16.4244 134.7027 -103.3945 -29.5582 92.2209 -146.9 5.5053 -112.455 126.9962 -23.1894 -143.5489 96.9984 175.2392 0.561 -92.5021 27.9262 145.3253 81.0971 -158.4746 -41.0755 -0.7239 179.6263 -174.9447 5.4055 -0.2376 179.0872 0.5315 -179.8346 -0.1794 -179.4927 -56.199 -175.8317 65.1577 60.5987 -59.0341 -178.0447 -179.2723 61.0949 -57.9157 -47.3023 133.5208 -165.8103 15.0127 73.9908 -105.1861 31.4626 148.819 -87.8047 -89.5781 27.7783 151.1546 145.0311 -97.6126 25.7637 57.1733 -66.4989 178.6191 171.6655 47.9933 -66.8887 -61.9004 174.4274 59.5454 -178.3951 59.6218 -56.5037 -54.534 -176.5171 67.3575 61.2157 -60.7674 -176.8928 -0.8734 179.4577 178.3234 -1.3455 -179.7049 -0.2812 1.0698 -179.5065 -179.5667 -59.3197 60.645 -57.716 62.5311 -177.5042 58.4082 178.6553 -61.38 -179.013 0.9906 0.6743 -179.322 -0.1223 179.7399 -179.5471 0.3152 -179.7141 0.3314 0.2822 -179.6723 179.4448 -0.601 -0.4173 179.5369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2199.6549136794 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= 2.24D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.15D-07 NBFU= 599 Berny optimization. local minimum Step number 11 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00296 0.00370 0.00456 0.00477 0.00513 0.00713 0.01098 0.01561 0.01683 0.01832 0.02210 0.02252 0.02268 0.02284 0.02304 0.02304 0.02309 0.02596 0.02604 0.03452 0.03545 0.03616 0.03809 0.04290 0.04691 0.04884 0.04908 0.05129 0.05379 0.05505 0.05534 0.05598 0.06142 0.06957 0.07161 0.07718 0.08376 0.08474 0.09141 0.09394 0.10085 0.10870 0.11496 0.12226 0.12372 0.12710 0.15295 0.15698 0.15923 0.15998 0.16000 0.16001 0.16007 0.16014 0.16028 0.16233 0.19281 0.20798 0.21779 0.21990 0.22405 0.22623 0.23389 0.23962 0.24449 0.24805 0.24997 0.25229 0.27063 0.27896 0.29059 0.29963 0.30123 0.30263 0.31034 0.32556 0.33225 0.34192 0.34271 0.34282 0.34327 0.34428 0.34640 0.34659 0.34682 0.34791 0.34915 0.34941 0.35024 0.35899 0.35913 0.35947 0.36182 0.36234 0.37940 0.39049 0.40181 0.40745 0.40931 0.43542 0.45266 0.45731 0.47978 0.48305 0.48387 0.49834 0.53255 0.53785 0.57996 0.61174 0.68409 -1.00718539e-07 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 3.33019 3.31567 2.67948 2.72659 2.68110 2.71023 2.56969 2.73759 2.55683 2.49821 2.49519 2.57770 2.91941 2.89906 2.88589 2.88671 2.06438 2.06077 2.06759 2.89325 2.07084 2.07341 2.05698 2.05810 2.64763 2.64350 2.89230 2.07277 2.06615 2.63340 2.62613 2.04364 2.06582 2.06885 2.06867 2.62449 2.04285 2.62674 2.04465 2.03719 2.03953 1.89013 1.89377 2.12133 1.91076 2.24507 1.78862 1.79258 1.86425 1.89224 1.95594 1.91199 1.90611 1.93182 1.76203 1.94763 1.84970 1.99284 1.96156 1.93789 1.79190 1.88348 1.92105 1.98611 1.95605 1.91959 1.97679 1.89882 1.88567 1.91438 1.92223 1.86219 1.94226 1.88202 1.90758 1.90379 1.91494 1.91285 2.15667 2.07970 2.04681 1.96369 1.90724 1.89908 1.91773 1.91800 1.85480 2.13682 2.02286 2.12350 2.13250 2.06093 2.08965 1.94294 1.94425 1.93489 1.88060 1.87956 1.87873 2.07850 2.09806 2.10663 2.07326 2.10900 2.10091 1.92555 2.13932 2.21823 2.07947 2.09214 2.11157 2.00721 2.12367 2.15226 0.28047 2.33948 -1.80636 -0.54903 1.57488 -2.59670 0.13662 -1.90939 2.25535 -0.46748 -2.57031 1.61791 3.04298 0.00952 -1.68656 0.40070 2.47894 1.32440 -2.87152 -0.79327 -0.00989 3.11871 -3.03346 0.09514 -0.00643 3.12568 0.00550 -3.12238 0.00077 -3.13116 -0.99644 -3.07071 1.11693 1.03192 -1.04235 -3.13790 3.13478 1.06051 -1.03503 -0.84666 2.29888 -2.90878 0.23676 1.26803 -1.86961 0.60774 2.63826 -1.45310 -1.48411 0.54641 2.73824 2.57161 -1.68106 0.51077 0.96990 -1.16377 3.10413 2.95415 0.82048 -1.19481 -1.08949 3.06003 1.04474 -3.07319 1.07484 -0.94346 -0.94821 -3.08337 1.18151 1.09626 -1.03890 -3.05720 -0.01628 3.12290 3.12143 -0.02257 -3.12850 -0.00261 0.01679 -3.14050 -3.13651 -1.03697 1.05477 -1.00728 1.09226 -3.09919 1.02770 3.12724 -1.06421 -3.13236 0.01059 0.01150 -3.12874 -0.00000 3.13613 -3.12564 0.01049 -3.13673 0.00631 0.00350 -3.13665 3.13112 -0.01192 -0.00503 3.13510 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00000 0.00002 -0.00000 0.00000 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-0.00002 0.00002 0.00001 0.00006 0.00012 0.00005 0.00005 0.00014 0.00007 0.00008 0.00003 -0.00005 -0.00004 -0.00019 -0.00020 -0.00022 -0.00012 -0.00013 -0.00015 -0.00021 -0.00021 -0.00023 0.00003 -0.00010 0.00004 -0.00009 0.00009 0.00009 0.00008 0.00007 -0.00009 -0.00009 -0.00007 -0.00007 -0.00007 -0.00005 -0.00007 -0.00007 -0.00006 -0.00008 -0.00006 0.00004 0.00006 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 0.00002 -0.00003 -0.00000 0.00000 -0.00003 -0.00002 -0.00004 0.00001 0.00003 -0.00002 -0.00001 0.00007 -0.00003 -0.00001 0.00005 0.00001 0.00002 -0.00001 -0.00002 -0.00004 -0.00001 0.00006 0.00007 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00000 -0.00002 -0.00004 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00008 0.00007 0.00004 0.00001 -0.00002 -0.00002 -0.00000 -0.00002 0.00005 -0.00005 -0.00017 0.00011 0.00007 0.00004 0.00005 0.00002 -0.00006 -0.00011 0.00006 0.00008 0.00005 -0.00006 -0.00022 0.00006 0.00009 0.00001 -0.00007 0.00002 0.00002 -0.00002 0.00004 -0.00008 -0.00005 0.00002 -0.00006 0.00005 0.00013 -0.00008 0.00005 0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00003 -0.00003 0.00004 -0.00000 -0.00002 -0.00003 0.00004 -0.00003 -0.00002 -0.00000 0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00000 -0.00005 0.00005 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00008 -0.00011 -0.00002 0.00018 0.00016 0.00028 -0.00031 -0.00027 -0.00032 0.00042 0.00061 0.00051 0.00004 -0.00020 -0.00043 -0.00058 -0.00044 -0.00014 -0.00029 -0.00015 0.00025 -0.00002 -0.00001 -0.00028 0.00009 0.00008 -0.00018 0.00011 0.00005 0.00006 -0.00026 -0.00011 -0.00027 -0.00035 -0.00021 -0.00036 -0.00028 -0.00013 -0.00029 0.00002 0.00001 0.00000 -0.00000 0.00010 0.00009 -0.00037 -0.00037 -0.00037 -0.00043 -0.00043 -0.00043 -0.00037 -0.00036 -0.00037 0.00021 0.00023 0.00021 0.00027 0.00028 0.00026 0.00012 0.00014 0.00011 -0.00029 -0.00028 -0.00029 -0.00036 -0.00035 -0.00036 -0.00031 -0.00030 -0.00032 -0.00003 -0.00004 -0.00002 -0.00004 0.00004 0.00001 0.00003 0.00000 0.00003 0.00002 0.00002 0.00002 0.00001 0.00000 0.00005 0.00005 0.00004 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 3.33020 3.31571 2.67946 2.72657 2.68117 2.71019 2.56968 2.73764 2.55684 2.49824 2.49518 2.57768 2.91937 2.89905 2.88596 2.88678 2.06437 2.06078 2.06758 2.89326 2.07085 2.07339 2.05696 2.05808 2.64761 2.64348 2.89230 2.07276 2.06613 2.63336 2.62615 2.04363 2.06581 2.06885 2.06866 2.62448 2.04285 2.62672 2.04465 2.03719 2.03952 1.89021 1.89384 2.12137 1.91077 2.24505 1.78860 1.79257 1.86423 1.89229 1.95590 1.91181 1.90622 1.93190 1.76207 1.94768 1.84972 1.99279 1.96146 1.93795 1.79198 1.88353 1.92098 1.98589 1.95611 1.91968 1.97680 1.89875 1.88569 1.91440 1.92221 1.86223 1.94217 1.88197 1.90759 1.90373 1.91499 1.91299 2.15659 2.07976 2.04683 1.96370 1.90723 1.89906 1.91773 1.91801 1.85483 2.13679 2.02290 2.12350 2.13249 2.06090 2.08969 1.94291 1.94423 1.93489 1.88062 1.87958 1.87874 2.07848 2.09808 2.10662 2.07324 2.10903 2.10091 1.92555 2.13926 2.21828 2.07944 2.09214 2.11160 2.00722 2.12365 2.15227 0.28055 2.33936 -1.80637 -0.54885 1.57504 -2.59643 0.13631 -1.90966 2.25503 -0.46706 -2.56970 1.61842 3.04302 0.00932 -1.68699 0.40011 2.47850 1.32426 -2.87181 -0.79343 -0.00964 3.11869 -3.03348 0.09486 -0.00634 3.12576 0.00531 -3.12227 0.00083 -3.13110 -0.99670 -3.07082 1.11666 1.03156 -1.04256 -3.13826 3.13450 1.06038 -1.03532 -0.84664 2.29890 -2.90878 0.23676 1.26813 -1.86952 0.60737 2.63789 -1.45347 -1.48454 0.54598 2.73780 2.57124 -1.68142 0.51040 0.97011 -1.16354 3.10434 2.95442 0.82077 -1.19454 -1.08937 3.06017 1.04485 -3.07348 1.07456 -0.94376 -0.94857 -3.08372 1.18115 1.09595 -1.03920 -3.05751 -0.01630 3.12286 3.12141 -0.02261 -3.12847 -0.00260 0.01683 -3.14049 -3.13648 -1.03695 1.05478 -1.00727 1.09226 -3.09919 1.02775 3.12729 -1.06417 -3.13235 0.01060 0.01152 -3.12872 -0.00001 3.13613 -3.12562 0.01052 -3.13675 0.00631 0.00348 -3.13664 3.13114 -0.01193 -0.00502 3.13509 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.001749 0.000365 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.941895e-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 1.7623 1.7546 1.4179 1.4428 1.4188 1.4342 1.3598 1.4487 1.353 1.322 1.3204 1.3641 1.5449 1.5341 1.5271 1.5276 1.0924 1.0905 1.0941 1.531 1.0958 1.0972 1.0885 1.0891 1.4011 1.3989 1.5305 1.0969 1.0934 1.3935 1.3897 1.0814 1.0932 1.0948 1.0947 1.3888 1.081 1.39 1.082 1.078 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 108.2966 108.505 121.5432 109.4787 128.633 102.4804 102.707 106.8136 108.4175 112.0674 109.5488 109.2118 110.6854 100.9568 111.5909 105.9801 114.1816 112.3894 111.0329 102.6682 107.9153 110.0678 113.7956 112.0734 109.9844 113.2618 108.7943 108.0407 109.6858 110.1357 106.6956 111.2831 107.8317 109.2961 109.0793 109.7182 109.5984 123.5682 119.1581 117.2734 112.5114 109.2769 108.8095 109.8779 109.8932 106.2722 122.4309 115.9013 121.6677 122.1834 118.0823 119.7282 111.3223 111.3974 110.8612 107.7503 107.6909 107.6435 119.0892 120.2098 120.7009 118.7891 120.8368 120.3733 110.326 122.5739 127.0952 119.145 119.8708 120.9842 115.0047 121.6775 123.3154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0495758678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7891,-.3461,2.4852;-5.2138,-1.3418,-.4081;1.1378,.8221,.4629;1.2051,-.0694,-1.6319;2.9971,-1.2986,.2428;3.78,-1.7542,-.7714;4.9858,-.4642,.648;.7915,-.3228,-.2986;1.4079,1.9075,-.4485;1.9657,1.1464,-1.6492;.1469,2.7151,-.7503;1.568,-1.535,.262;-.7188,-.5915,-.2809;-.5409,3.2545,.5067;-1.4888,-.6097,.8894;-1.3813,-.8384,-1.488;-1.8523,3.9784,.1922;-2.8634,-.8365,.8573;-2.7496,-1.074,-1.5467;3.7367,-.5262,1.0717;-3.4819,-1.0634,-.3653;4.9585,-1.2312,-.4797;2.1638,2.528,.0384;1.7869,1.6403,-2.6049;3.0311,.9244,-1.5366;-.5513,2.0833,-1.3108;.4247,3.5436,-1.4138;1.3657,-2.4054,-.3596;1.2498,-1.7344,1.2843;.1432,3.9329,1.031;-.7301,2.422,1.1898;-.7993,-.8284,-2.3994;-2.3239,4.3596,1.1018;-1.6888,4.8271,-.4798;-2.5637,3.3029,-.2934;-3.4367,-.8338,1.7738;-3.2407,-1.2576,-2.4931;3.3189,-.0388,1.9377;5.8274,-1.4144,-1.0931; 0.3910491 0.1549245 0.1391746 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. 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= 2.40D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.56D-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 -8.50135869e-01 6.51863438e-01 -3.79448090e-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 -0.002262299 0.004188967 0.014168538 -0.000489715 -0.014616527 -0.000928631 -0.004025641 0.002742337 0.014360835 0.007315120 -0.001429009 -0.013308352 -0.002000664 -0.011054036 0.005414026 0.010254406 -0.002438901 -0.016110548 -0.004141717 0.013816824 0.005426998 0.008266211 -0.008897491 0.002897220 -0.008805260 0.005874769 -0.004901681 -0.006789347 0.009963568 -0.004831205 -0.001641874 -0.001192894 -0.002887875 0.005349422 -0.006096322 0.003329660 0.000526378 -0.000283163 -0.001329030 0.000229919 0.000103477 0.002673834 0.000930160 -0.002148319 -0.003925530 0.001148469 0.001945106 -0.005092353 -0.002486844 -0.002385127 -0.000045943 -0.001052930 -0.003215336 0.003974808 0.001193788 -0.001029086 -0.005203635 -0.007782003 -0.005936018 0.014193898 -0.000106880 0.006324405 0.000562946 0.004837213 0.015643170 -0.007579488 0.000677591 -0.000209512 0.000832457 0.000342261 -0.001099296 -0.000306371 0.001764999 -0.000216696 0.001375514 0.002147215 -0.000189825 0.000403881 -0.000814002 0.000923888 -0.000936391 -0.000833404 0.000116756 -0.001747533 -0.001824428 0.000070823 0.000157736 -0.000454961 0.001634841 0.000789232 0.002196148 0.000144931 0.000621734 -0.000213990 0.002079517 0.000099377 -0.001204753 -0.000834030 0.001863499 -0.001372519 0.001118967 -0.001597029 0.001155273 -0.001733259 -0.001130234 -0.000085071 -0.000293161 0.000426336 0.000089215 -0.000923705 -0.000718536 -0.000254157 -0.000842378 -0.000597890 0.000218670 0.000371746 -0.000394273 0.016110548 0.005116331 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.24595542032 -1817.24595757326 -0.000002152937 -1817.24595749964 0.000000073620 -1817.24595761311 -0.000000113475 -1817.24595761413 -0.000000001015 -1817.24595761472 -0.000000000590 -1817.24595761468 0.000000000037 -1817.24595761482 -0.000000000139 -1817.24595761490 -0.000000000081 -1817.24595761 9 1.811399238626e+03 -8.650520256384e+03 2.834549332636e+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) PT122737.700S Thu Sep 2 05:12:50 2021 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.262914 0.439491 0.116149 0.070131 0.179318 -0.080189 -0.120100 -0.655389 0.702958 -0.511458 -0.700234 -0.746894 -0.121284 -0.050519 -0.289142 -0.291392 -0.639249 -0.003818 -0.670296 -0.052479 0.555323 -0.055919 0.162117 0.167612 0.189630 0.157255 0.142669 0.192699 0.198216 0.135526 0.156241 0.150816 0.141581 0.133885 0.137574 0.163271 0.149662 0.153644 0.129679 -0.00000 -101.57112 -101.57071 -19.15504 -19.15439 -14.40711 -14.34262 -14.30957 -10.31484 -10.26783 -10.26293 -10.24563 -10.24196 -10.23902 -10.23561 -10.22104 -10.22010 -10.21392 -10.20855 -10.20798 -10.18056 -10.17304 -10.16490 -9.48610 -9.48526 -7.25076 -7.24992 -7.24100 -7.24031 -7.24008 -7.23969 -1.12268 -1.08637 -1.02291 -0.92918 -0.91461 -0.89241 -0.85819 -0.84894 -0.82581 -0.79558 -0.77180 -0.75601 -0.74107 -0.70174 -0.66281 -0.64475 -0.63669 -0.62863 -0.61309 -0.60566 -0.59143 -0.55964 -0.54733 -0.53153 -0.51683 -0.50533 -0.49521 -0.48433 -0.48305 -0.46930 -0.46113 -0.45846 -0.45439 -0.44434 -0.43847 -0.43330 -0.42608 -0.42271 -0.41956 -0.40369 -0.39876 -0.39024 -0.38044 -0.37138 -0.37060 -0.35915 -0.34636 -0.34238 -0.33632 -0.33544 -0.33486 -0.32864 -0.30584 -0.29861 -0.28788 -0.28452 -0.27969 -0.27465 -0.26634 -0.05084 -0.04930 -0.01959 -0.01138 -0.00621 0.00174 0.00633 0.00943 0.01630 0.02252 0.02474 0.02613 0.02869 0.03248 0.03801 0.04251 0.04489 0.05098 0.05164 0.05539 0.05778 0.06058 0.06668 0.07084 0.07354 0.07623 0.07925 0.08558 0.08688 0.08991 0.09425 0.09832 0.09959 0.10250 0.10759 0.11154 0.11397 0.11632 0.12075 0.12108 0.12620 0.12714 0.12990 0.13356 0.13809 0.14169 0.15010 0.15155 0.15256 0.15664 0.15898 0.16254 0.16421 0.16633 0.17031 0.17173 0.17238 0.17803 0.17957 0.18180 0.18554 0.18799 0.18950 0.19309 0.19479 0.19935 0.20085 0.20205 0.20732 0.21019 0.21449 0.21582 0.21756 0.21908 0.22236 0.22584 0.22757 0.22911 0.23246 0.23586 0.23862 0.24130 0.24500 0.24974 0.25219 0.25380 0.25688 0.25925 0.26392 0.26588 0.26846 0.27314 0.27551 0.27789 0.27988 0.28147 0.28499 0.28950 0.29211 0.29478 0.30226 0.30516 0.30909 0.31762 0.32028 0.32104 0.32576 0.33416 0.33931 0.34072 0.34430 0.35639 0.35990 0.36047 0.36705 0.37713 0.37887 0.38099 0.38933 0.40157 0.40625 0.40794 0.41753 0.42523 0.43021 0.43533 0.43952 0.44887 0.45162 0.45698 0.46066 0.46509 0.47192 0.47491 0.48834 0.49062 0.49735 0.50402 0.50931 0.51888 0.52195 0.53175 0.53788 0.54069 0.55942 0.56532 0.57047 0.57921 0.58287 0.58470 0.58932 0.59548 0.60176 0.61110 0.61561 0.61767 0.62633 0.63078 0.63129 0.64138 0.64589 0.64653 0.65152 0.66328 0.66758 0.67026 0.67450 0.67740 0.68386 0.68657 0.69718 0.70023 0.70287 0.70460 0.71085 0.72127 0.72519 0.72935 0.73456 0.73998 0.74509 0.75146 0.75775 0.76266 0.76580 0.77431 0.78327 0.78954 0.79706 0.80877 0.81736 0.82124 0.83472 0.84419 0.84868 0.85524 0.85740 0.86318 0.87244 0.88148 0.88698 0.89351 0.89519 0.90096 0.90853 0.92432 0.92681 0.93075 0.93599 0.93761 0.95129 0.96187 0.96376 0.96728 0.97152 0.98259 0.98565 0.99175 0.99979 1.00648 1.01058 1.02477 1.03443 1.03626 1.05195 1.06777 1.07146 1.07759 1.08638 1.09149 1.10198 1.12094 1.13240 1.13671 1.15371 1.17118 1.18119 1.19339 1.20325 1.21089 1.22055 1.24039 1.24225 1.25533 1.26189 1.27305 1.28339 1.29917 1.30833 1.32002 1.32477 1.33550 1.34089 1.35519 1.35970 1.37319 1.37864 1.39654 1.42468 1.43075 1.44202 1.46205 1.47127 1.47868 1.49195 1.50596 1.50699 1.52098 1.52575 1.53529 1.55221 1.55678 1.56117 1.56329 1.56927 1.58648 1.59231 1.59949 1.60231 1.60994 1.61294 1.62366 1.63351 1.64695 1.65286 1.66111 1.67019 1.67933 1.68270 1.68717 1.69844 1.70461 1.71163 1.71611 1.72483 1.73272 1.74383 1.74916 1.75996 1.77017 1.77131 1.78560 1.79144 1.80576 1.81306 1.81849 1.82476 1.84312 1.84607 1.86640 1.87049 1.87504 1.89795 1.90470 1.91164 1.92116 1.92759 1.94041 1.94872 1.95442 1.95701 1.97537 1.98314 2.00055 2.00434 2.02663 2.03934 2.04870 2.06532 2.06973 2.07735 2.09241 2.10766 2.11281 2.12050 2.13589 2.15556 2.18332 2.20198 2.21396 2.22820 2.23634 2.24298 2.24909 2.27504 2.28362 2.29474 2.29828 2.30460 2.31441 2.32713 2.34369 2.35024 2.37066 2.37292 2.38206 2.39134 2.40030 2.40319 2.42342 2.44689 2.45788 2.46902 2.47484 2.51266 2.51438 2.52182 2.52766 2.54532 2.55402 2.55934 2.56196 2.57515 2.58390 2.60357 2.60838 2.61470 2.62193 2.63680 2.64870 2.65982 2.66158 2.67432 2.68658 2.69162 2.69548 2.71093 2.71715 2.72781 2.72947 2.74507 2.77098 2.77399 2.78011 2.78877 2.80068 2.81311 2.81916 2.82118 2.83297 2.84266 2.84728 2.86265 2.86378 2.88143 2.89875 2.90437 2.91002 2.91765 2.93179 2.94362 2.95377 2.96654 2.97510 3.00536 3.02223 3.02497 3.06807 3.08259 3.10046 3.10926 3.11798 3.13982 3.14731 3.16232 3.16657 3.18245 3.20188 3.21579 3.22596 3.24817 3.30648 3.33219 3.37796 3.41270 3.44155 3.46729 3.51451 3.52687 3.55275 3.58013 3.66760 3.67077 3.67680 3.77460 3.78605 3.80352 3.80738 3.81276 3.82957 3.84338 3.84852 3.86311 3.88871 3.96227 3.98602 4.02797 4.05526 4.05965 4.09288 4.12321 4.14531 4.15934 4.19180 4.25372 4.28365 4.30394 4.37409 4.46777 4.65317 4.81090 4.81715 5.10511 5.20836 5.29469 5.43787 5.44375 5.52013 5.55903 5.75811 9.77174 9.84890 23.48463 23.73476 23.83235 23.86617 23.88079 23.88293 23.90899 23.93213 23.93898 23.95493 23.95958 23.97864 24.02871 24.05630 24.14137 25.83239 26.01930 26.10483 26.35608 26.60612 26.83977 35.48691 35.54552 35.68643 49.97603 50.00228 215.76382 215.85717 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.269743 0.459520 0.077982 0.047971 0.184387 -0.085502 -0.108284 -0.571105 0.703270 -0.516950 -0.695907 -0.732729 -0.042309 -0.035165 -0.337568 -0.306513 -0.653141 -0.032553 -0.708229 -0.119741 0.548748 -0.049177 0.162872 0.171858 0.194757 0.158965 0.143438 0.193054 0.198690 0.134822 0.158037 0.156919 0.142739 0.134908 0.139551 0.166008 0.152571 0.160032 0.134033 0.00000 -8.08743025e-01 6.92982876e-01 -3.91930667e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0556 1.7614 -0.9962 2.8845 -165.7298 -142.0714 -141.5104 4.1361 -2.8837 -4.0531 -15.9593 7.6991 8.2601 4.1361 -2.8837 -4.0531 -69.0923 19.8174 0.2618 6.5103 9.2694 -29.4585 -9.1557 3.6219 2.3519 -12.0681 -7722.3015 -2496.5864 -1248.9083 -36.8287 -300.1907 59.7769 -19.1073 26.1495 -1.6226 -1649.5528 -1373.0920 -629.9143 0.5274 1.9445 39.5138 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1817.2459576 3.111E-9 1.295E-5 3.2948682,-9.4485232,6.1536551,-6.3540975,1.9911115,-3.927769 C01 [X(C15H17Cl2N3O2)] -0.8197385 -0.6204056 -0.4806515 -0.000001269 0.000012834 -0.000000886 -0.000001919 -0.000015713 -0.000000079 0.000017679 -0.000014021 0.000000491 0.000019446 0.000042556 -0.000005149 -0.000032202 0.000020735 -0.000012523 0.000019361 0.000010877 0.000013961 -0.000000247 -0.000017810 -0.000017224 -0.000000331 -0.000040654 0.000036850 -0.000009493 -0.000001778 0.000003199 0.000004593 0.000015144 -0.000000898 -0.000013387 -0.000004307 -0.000019034 0.000001523 -0.000018249 0.000004480 -0.000011047 0.000008391 0.000006368 -0.000004417 -0.000001517 0.000009367 0.000007457 -0.000015410 -0.000036506 0.000000600 -0.000009125 0.000001635 -0.000003726 -0.000001643 -0.000004382 -0.000003133 0.000000879 0.000012088 -0.000004072 -0.000018301 0.000006687 0.000036858 0.000014882 -0.000000192 0.000002770 0.000052592 -0.000007911 -0.000017240 -0.000016322 0.000018378 0.000009634 0.000004965 -0.000004614 -0.000015152 -0.000011432 0.000005949 0.000004878 -0.000009564 -0.000000755 0.000004073 0.000003790 0.000002266 -0.000000186 -0.000006492 0.000004872 -0.000008821 0.000007098 -0.000006312 -0.000001991 0.000005065 0.000000886 0.000001695 -0.000001504 -0.000001375 -0.000007001 0.000001822 -0.000009674 0.000000065 0.000000799 0.000005956 0.000004177 0.000005218 -0.000002851 0.000003181 0.000001279 0.000001025 -0.000001039 0.000004359 0.000000350 -0.000001280 -0.000001657 -0.000003724 -0.000000359 -0.000000613 0.000003276 -0.000000891 -0.000005281 -0.000003986 0.000001211 -0.000001891 -0.000000007 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0494,-.9318,2.434;.1836,-5.3292,-.656;-.6325,1.2935,.4652;.3999,1.2621,-1.5646;1.8461,2.6569,.4847;2.5293,3.3682,-.4515;1.4282,4.7584,.9584;.4635,.7426,-.2459;-1.5675,1.8341,-.4914;-.6213,2.2681,-1.6088;-2.6018,.7933,-.9164;1.7703,1.2112,.4318;.402,-.7892,-.3033;-3.3637,.1817,.2624;.1721,-1.5978,.8175;.5874,-1.4333,-1.5312;-4.3263,-.9256,-.1732;.1023,-2.9859,.7163;.5294,-2.816,-1.658;1.1921,3.5075,1.309;.2786,-3.5821,-.5256;2.2502,4.6174,-.121;-2.0457,2.6832,.0022;-1.0725,2.2448,-2.6013;-.1858,3.2537,-1.4191;-2.0951,.0013,-1.4792;-3.3025,1.2743,-1.6103;2.6196,.8539,-.1477;1.8238,.8108,1.4432;-3.9163,.9718,.7855;-2.6416,-.2146,.9814;.7668,-.8217,-2.4049;-4.8632,-1.3447,.6819;-5.0704,-.5514,-.8837;-3.7852,-1.7435,-.6595;-.088,-3.5865,1.5948;.6711,-3.2912,-2.6196;.5662,3.1659,2.1175;2.6577,5.4532,-.669; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF17 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0494,-.9318,2.434;.1836,-5.3292,-.656;-.6325,1.2935,.4652;.3999,1.2621,-1.5646;1.8461,2.6569,.4847;2.5293,3.3682,-.4515;1.4282,4.7584,.9584;.4635,.7426,-.2459;-1.5675,1.8341,-.4914;-.6213,2.2681,-1.6088;-2.6018,.7933,-.9164;1.7703,1.2112,.4318;.402,-.7892,-.3033;-3.3637,.1817,.2624;.1721,-1.5978,.8175;.5874,-1.4333,-1.5312;-4.3263,-.9256,-.1732;.1023,-2.9859,.7163;.5294,-2.816,-1.658;1.1921,3.5075,1.309;.2786,-3.5821,-.5256;2.2502,4.6174,-.121;-2.0457,2.6832,.0022;-1.0725,2.2448,-2.6013;-.1858,3.2537,-1.4191;-2.0951,.0013,-1.4792;-3.3025,1.2743,-1.6103;2.6196,.8539,-.1477;1.8238,.8108,1.4432;-3.9163,.9718,.7855;-2.6416,-.2146,.9814;.7668,-.8217,-2.4049;-4.8632,-1.3447,.6819;-5.0704,-.5514,-.8837;-3.7852,-1.7435,-.6595;-.088,-3.5865,1.5948;.6711,-3.2912,-2.6196;.5662,3.1659,2.1175;2.6577,5.4532,-.669; Optimization propiconazole_RR CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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/CONF17/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 1.7623 1.7546 1.4179 1.4428 1.4188 1.4342 1.3598 1.4487 1.353 1.322 1.3204 1.3641 1.5449 1.5341 1.5271 1.5276 1.0924 1.0905 1.0941 1.531 1.0958 1.0972 1.0885 1.0891 1.4011 1.3989 1.5305 1.0969 1.0934 1.3935 1.3897 1.0814 1.0932 1.0948 1.0947 1.3888 1.081 1.39 1.082 1.078 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 108.2966 108.505 121.5432 109.4787 128.633 102.4804 102.707 106.8136 108.4175 112.0674 109.5488 109.2118 110.6854 100.9568 111.5909 105.9801 114.1816 112.3894 111.0329 102.6682 107.9153 110.0678 113.7956 112.0734 109.9844 113.2618 108.7943 108.0407 109.6858 110.1357 106.6956 111.2831 107.8317 109.2961 109.0793 109.7182 109.5984 123.5682 119.1581 117.2734 112.5114 109.2769 108.8095 109.8779 109.8932 106.2722 122.4309 115.9013 121.6677 122.1834 118.0823 119.7282 111.3223 111.3974 110.8612 107.7503 107.6909 107.6435 119.0892 120.2098 120.7009 118.7891 120.8368 120.3733 110.326 122.5739 127.0952 119.145 119.8708 120.9842 115.0047 121.6775 123.3154 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16.0697 134.0421 -103.4966 -31.457 90.2338 -148.7801 7.8278 -109.4002 129.2218 -26.7847 -147.2677 92.6994 174.3499 0.5457 -96.633 22.9584 142.033 75.8827 -164.526 -45.4513 -0.5669 178.689 -173.8047 5.4512 -0.3685 179.088 0.3149 -178.899 0.0443 -179.4023 -57.0919 -175.9388 63.9953 59.1244 -59.7225 -179.7884 179.6099 60.763 -59.3029 -48.5099 131.7164 -166.661 13.5653 72.653 -107.1207 34.8209 151.1609 -83.2564 -85.0332 31.3068 156.8895 147.3424 -96.3176 29.2651 55.5712 -66.6788 177.8535 169.2604 47.0103 -68.4573 -62.4231 175.3268 59.8592 -176.0808 61.5838 -54.0563 -54.3287 -176.664 67.6958 62.811 -59.5243 -175.1645 -0.9326 178.9293 178.845 -1.2931 -179.2499 -0.1494 0.9622 -179.9373 -179.7086 -59.4139 60.4338 -57.7131 62.5816 -177.5707 58.8828 179.1775 -60.9748 -179.4709 0.6067 0.6587 -179.2637 0.0 179.6872 -179.0861 0.601 -179.7213 0.3615 0.2007 -179.7165 179.4002 -0.6831 -0.2884 179.6282 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00183 0.00271 0.00363 0.00402 0.00460 0.00578 0.00762 0.00812 0.00989 0.01269 0.01737 0.01796 0.02110 0.02294 0.02423 0.02513 0.02698 0.03023 0.03324 0.03475 0.03675 0.03761 0.03892 0.03995 0.04042 0.04265 0.04466 0.04559 0.04602 0.05057 0.05233 0.05786 0.05910 0.06001 0.06628 0.07074 0.07239 0.07353 0.08236 0.09144 0.09298 0.09668 0.10139 0.10760 0.10785 0.11329 0.11564 0.11604 0.11780 0.12147 0.12275 0.12583 0.13517 0.13774 0.15223 0.15905 0.16006 0.16123 0.17501 0.18389 0.18567 0.19372 0.20177 0.20617 0.21589 0.21733 0.22532 0.23356 0.24136 0.24204 0.25457 0.25612 0.25836 0.26258 0.27750 0.28558 0.29100 0.29802 0.30338 0.31509 0.31811 0.32263 0.32563 0.32863 0.33066 0.33155 0.33268 0.33721 0.33794 0.34124 0.34225 0.34363 0.34634 0.35047 0.36093 0.36309 0.36468 0.36846 0.36979 0.37251 0.38329 0.38834 0.41214 0.42739 0.45144 0.45739 0.46385 0.50372 0.50857 0.53392 0.60063 Angle between quadratic step and forces= 73.99 degrees. 1 2 0.00054763 0.00000026 0.00000016 0.00000002 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 3.33019 3.31567 2.67948 2.72659 2.68110 2.71023 2.56969 2.73759 2.55683 2.49821 2.49519 2.57770 2.91941 2.89906 2.88589 2.88671 2.06438 2.06077 2.06759 2.89325 2.07084 2.07341 2.05698 2.05810 2.64763 2.64350 2.89230 2.07277 2.06615 2.63340 2.62613 2.04364 2.06582 2.06885 2.06867 2.62449 2.04285 2.62674 2.04465 2.03719 2.03953 1.89013 1.89377 2.12133 1.91076 2.24507 1.78862 1.79258 1.86425 1.89224 1.95594 1.91199 1.90611 1.93182 1.76203 1.94763 1.84970 1.99284 1.96156 1.93789 1.79190 1.88348 1.92105 1.98611 1.95605 1.91959 1.97679 1.89882 1.88567 1.91438 1.92223 1.86219 1.94226 1.88202 1.90758 1.90379 1.91494 1.91285 2.15667 2.07970 2.04681 1.96369 1.90724 1.89908 1.91773 1.91800 1.85480 2.13682 2.02286 2.12350 2.13250 2.06093 2.08965 1.94294 1.94425 1.93489 1.88060 1.87956 1.87873 2.07850 2.09806 2.10663 2.07326 2.10900 2.10091 1.92555 2.13932 2.21823 2.07947 2.09214 2.11157 2.00721 2.12367 2.15226 0.28047 2.33948 -1.80636 -0.54903 1.57488 -2.59670 0.13662 -1.90939 2.25535 -0.46748 -2.57031 1.61791 3.04298 0.00952 -1.68656 0.40070 2.47894 1.32440 -2.87152 -0.79327 -0.00989 3.11871 -3.03346 0.09514 -0.00643 3.12568 0.00550 -3.12238 0.00077 -3.13116 -0.99644 -3.07071 1.11693 1.03192 -1.04235 -3.13790 3.13478 1.06051 -1.03503 -0.84666 2.29888 -2.90878 0.23676 1.26803 -1.86961 0.60774 2.63826 -1.45310 -1.48411 0.54641 2.73824 2.57161 -1.68106 0.51077 0.96990 -1.16377 3.10413 2.95415 0.82048 -1.19481 -1.08949 3.06003 1.04474 -3.07319 1.07484 -0.94346 -0.94821 -3.08337 1.18151 1.09626 -1.03890 -3.05720 -0.01628 3.12290 3.12143 -0.02257 -3.12850 -0.00261 0.01679 -3.14050 -3.13651 -1.03697 1.05477 -1.00728 1.09226 -3.09919 1.02770 3.12724 -1.06421 -3.13236 0.01059 0.01150 -3.12874 -0.00000 3.13613 -3.12564 0.01049 -3.13673 0.00631 0.00350 -3.13665 3.13112 -0.01192 -0.00503 3.13510 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00004 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -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 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00010 -0.00007 0.00001 0.00011 -0.00002 -0.00001 0.00005 -0.00004 -0.00002 -0.00002 -0.00005 -0.00005 -0.00007 0.00003 0.00004 -0.00001 0.00002 -0.00002 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00003 -0.00005 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00006 -0.00001 -0.00000 0.00000 0.00004 0.00009 0.00000 0.00000 0.00005 -0.00002 -0.00001 -0.00000 0.00008 -0.00008 -0.00028 0.00012 0.00015 0.00007 0.00009 -0.00002 -0.00004 -0.00012 0.00003 0.00013 0.00007 -0.00011 -0.00027 0.00008 0.00010 0.00002 -0.00003 0.00002 0.00002 -0.00005 0.00002 -0.00010 -0.00012 0.00007 -0.00009 0.00013 0.00012 -0.00010 0.00010 0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00007 0.00002 0.00006 -0.00002 -0.00004 0.00006 -0.00004 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00009 0.00008 0.00001 -0.00004 0.00004 0.00000 0.00001 -0.00006 0.00005 -0.00006 -0.00003 0.00009 0.00002 -0.00003 0.00001 0.00043 0.00014 0.00034 0.00005 0.00008 0.00016 -0.00077 -0.00072 -0.00081 0.00079 0.00101 0.00090 0.00026 -0.00022 -0.00103 -0.00127 -0.00117 -0.00045 -0.00069 -0.00059 0.00026 0.00001 -0.00026 -0.00051 0.00012 0.00011 -0.00018 0.00009 0.00003 0.00004 -0.00030 -0.00003 -0.00019 -0.00041 -0.00014 -0.00031 -0.00035 -0.00008 -0.00024 -0.00012 -0.00018 -0.00014 -0.00019 0.00003 -0.00002 -0.00051 -0.00048 -0.00050 -0.00064 -0.00060 -0.00062 -0.00054 -0.00051 -0.00053 0.00008 0.00006 0.00004 0.00019 0.00017 0.00016 0.00003 0.00001 -0.00001 -0.00058 -0.00057 -0.00058 -0.00059 -0.00058 -0.00059 -0.00058 -0.00057 -0.00058 -0.00009 -0.00011 -0.00004 -0.00006 0.00011 0.00010 0.00006 0.00005 -0.00010 -0.00011 -0.00010 -0.00011 -0.00012 -0.00011 -0.00009 -0.00010 -0.00009 -0.00000 0.00000 0.00002 0.00003 -0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00000 -0.00002 -0.00002 -0.00004 0.00005 0.00010 -0.00007 0.00001 0.00011 -0.00002 -0.00001 0.00005 -0.00004 -0.00002 -0.00002 -0.00005 -0.00005 -0.00007 0.00003 0.00004 -0.00001 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2.06580 2.06884 2.06865 2.62447 2.04283 2.62669 2.04464 2.03719 2.03953 1.89017 1.89386 2.12133 1.91077 2.24512 1.78860 1.79257 1.86424 1.89232 1.95586 1.91171 1.90622 1.93198 1.76210 1.94771 1.84968 1.99280 1.96145 1.93792 1.79203 1.88355 1.92094 1.98583 1.95613 1.91969 1.97682 1.89879 1.88568 1.91440 1.92218 1.86221 1.94216 1.88189 1.90764 1.90370 1.91507 1.91297 2.15657 2.07980 2.04681 1.96368 1.90724 1.89908 1.91773 1.91801 1.85481 2.13675 2.02287 2.12356 2.13248 2.06089 2.08971 1.94290 1.94424 1.93490 1.88062 1.87958 1.87874 2.07841 2.09813 2.10664 2.07322 2.10904 2.10091 1.92556 2.13926 2.21828 2.07941 2.09211 2.11166 2.00723 2.12365 2.15227 0.28090 2.33962 -1.80602 -0.54898 1.57496 -2.59654 0.13585 -1.91011 2.25454 -0.46669 -2.56930 1.61881 3.04324 0.00930 -1.68759 0.39943 2.47778 1.32396 -2.87221 -0.79386 -0.00963 3.11872 -3.03372 0.09463 -0.00631 3.12578 0.00532 -3.12228 0.00081 -3.13112 -0.99674 -3.07074 1.11673 1.03151 -1.04250 -3.13820 3.13444 1.06043 -1.03527 -0.84678 2.29871 -2.90892 0.23656 1.26806 -1.86963 0.60723 2.63778 -1.45359 -1.48474 0.54580 2.73762 2.57107 -1.68157 0.51025 0.96998 -1.16371 3.10417 2.95434 0.82066 -1.19465 -1.08946 3.06004 1.04473 -3.07377 1.07427 -0.94404 -0.94880 -3.08395 1.18092 1.09568 -1.03947 -3.05778 -0.01637 3.12279 3.12140 -0.02263 -3.12839 -0.00250 0.01685 -3.14044 -3.13661 -1.03707 1.05467 -1.00739 1.09214 -3.09930 1.02761 3.12714 -1.06430 -3.13236 0.01059 0.01152 -3.12871 -0.00002 3.13613 -3.12565 0.01049 -3.13673 0.00633 0.00350 -3.13663 3.13112 -0.01195 -0.00505 3.13506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.002956 0.000548 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.924413e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2187.3758559449 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 -0.0501284381 0.000000 5.379583 0.000000 3.027790 6.766353 0.000000 4.582983 6.657171 2.277550 0.000000 4.502372 8.236731 2.828882 2.869969 0.000000 5.784923 9.010509 3.891205 3.195140 1.359823 0.000000 6.061262 10.291550 4.061464 4.432551 2.194364 2.265570 0.000000 3.201307 6.092068 1.417917 1.418779 2.471847 3.347160 4.302105 0.000000 4.302607 7.376070 1.442848 2.312951 3.644536 4.374802 4.430407 2.318798 0.000000 5.187485 7.699040 2.291638 1.434190 3.259108 3.532080 4.122225 2.315486 1.527149 0.000000 4.551417 6.731422 2.457112 3.106513 5.021940 5.759707 5.956361 3.138224 1.527579 2.564545 0.000000 3.451439 6.817500 2.404433 2.422071 1.448673 2.451303 3.602361 1.544885 3.518749 3.316767 4.594334 0.000000 2.777902 4.558908 2.449177 2.408090 3.818695 4.672432 5.781138 1.534116 3.285734 3.478318 3.450092 2.532694 0.000000 4.115854 6.617997 2.955848 4.320928 5.772206 6.737279 6.662858 3.901410 2.554391 3.921137 1.531041 5.239010 3.929819 0.000000 1.762258 4.011827 3.021785 3.729057 4.584326 5.641655 6.480715 2.587164 4.064199 4.632716 4.052006 3.254816 1.401065 3.997157 0.000000 4.047157 4.013401 3.592921 2.702095 4.730526 5.290636 6.726234 2.530132 4.049737 3.894519 3.937880 3.499428 1.398879 4.629988 2.390829 0.000000 5.008925 6.321752 4.356227 5.390698 7.167025 8.094053 8.167252 5.072571 3.915123 5.097848 2.545781 6.488556 4.732070 1.530539 4.655043 5.123150 0.000000 2.681968 2.716782 4.349283 4.830842 5.910708 6.901393 7.860773 3.867580 5.242064 5.790900 4.925489 4.525413 2.440274 4.717339 1.393533 2.774404 4.964734 0.000000 4.541938 2.727642 4.769220 4.081172 6.023065 6.610529 8.063785 3.829015 5.232638 5.212885 4.835407 4.703754 2.441102 5.275440 2.782025 1.389690 5.418094 2.418381 0.000000 4.744893 9.108564 2.990428 3.731887 1.353015 2.215128 1.320397 3.254738 3.695561 3.652074 5.168414 2.525226 4.656783 5.736854 5.229371 5.730921 7.232022 6.610872 7.016277 0.000000 3.986323 1.754579 5.057959 4.955841 6.511759 7.305993 8.549145 4.337633 5.722238 6.017294 5.252963 5.110531 2.804397 5.296586 2.398454 2.392471 5.327882 1.388818 1.390012 7.379857 0.000000 6.527620 10.173154 4.438701 4.094611 2.091357 1.321998 1.364059 4.268759 4.739121 3.997273 6.228839 3.484005 5.716745 7.165108 6.620343 6.431530 8.601095 7.945183 7.783239 2.096775 8.442924 0.000000 4.792372 8.342809 2.035450 3.233517 3.921679 4.648171 4.158026 3.181820 1.092421 2.190084 2.173645 4.112609 4.259396 2.839436 4.889885 5.121534 4.272672 6.104347 6.295086 3.587523 6.703354 4.712868 0.000000 6.040780 7.920076 3.240729 2.051422 4.267471 4.342395 5.024303 3.188067 2.205739 1.090514 2.698997 4.283653 4.081677 4.207952 5.291807 4.174751 5.151176 6.304518 5.391368 4.691792 6.331375 4.777181 2.813813 0.000000 5.690593 8.624730 2.755492 2.081077 2.847635 2.884595 3.243707 2.846719 2.187490 1.094123 3.484752 3.379956 4.235089 4.729049 5.354273 4.751686 6.013584 6.601230 6.116344 3.066774 6.909582 3.078739 2.409299 1.789381 0.000000 4.513108 5.855308 2.754959 2.796744 5.142162 5.811762 6.402010 2.935442 2.147789 2.706869 1.095843 4.478510 2.871042 2.162250 3.601713 3.042425 2.746531 4.309535 3.854415 5.556304 4.402756 6.483399 3.064248 2.708860 3.771890 0.000000 5.639628 7.527945 3.381939 3.702731 5.727904 6.303739 6.412314 4.040712 2.139035 2.859479 1.097199 5.468820 4.437294 2.168985 5.120202 4.740098 2.820109 5.929164 5.604949 5.806104 6.130665 6.650359 2.482918 2.626203 3.697130 1.759421 0.000000 4.120373 6.665106 3.338438 2.664875 2.061371 2.534211 4.229442 2.161220 4.314082 3.826031 5.278092 1.088505 2.764441 6.034978 3.596264 3.357862 7.170354 4.672045 4.485318 3.346864 5.030034 3.781726 5.013428 4.646143 3.904631 4.972753 6.114570 0.000000 2.743530 6.693033 2.687482 3.358313 2.080269 3.260074 3.996904 2.169828 4.036203 4.173355 5.015367 1.089098 2.762597 5.357280 2.986799 3.925755 6.591801 4.231679 4.944315 2.772970 5.055803 4.137543 4.533821 5.177150 4.266038 4.955109 5.984797 1.779401 0.000000 4.614518 7.654404 3.315066 4.923120 6.011271 6.987022 6.552313 4.505478 2.809063 4.274342 2.157778 5.702651 4.788967 1.096861 4.828982 5.606660 2.165015 5.640667 6.330985 5.727079 6.328800 7.220683 2.653624 4.601968 4.897350 3.063909 2.491604 6.603287 5.779891 0.000000 3.056783 6.068170 2.564668 4.232492 5.350898 6.451980 6.426148 3.473419 2.742259 4.117597 2.149183 4.669098 3.353258 1.093361 3.139654 4.269078 2.162595 3.908916 4.877366 5.353380 4.705188 6.963757 3.116299 4.620227 4.880850 2.529806 3.061116 5.486139 4.604860 1.752317 0.000000 4.908418 4.869953 3.830082 2.276573 4.649208 4.947430 6.548795 2.683262 4.020386 3.479593 4.021404 3.631308 2.133230 5.018248 3.367480 1.081447 5.561603 3.855804 2.142726 5.719730 3.374864 6.082796 5.097913 3.581201 4.299817 3.118427 4.645850 3.366796 4.311592 5.943616 4.842830 0.000000 5.139363 6.567893 4.990619 6.288315 7.814523 8.839968 8.769665 5.795854 4.726824 6.024402 3.498497 7.113315 5.385313 2.180451 5.043524 5.883448 1.093184 5.229819 6.059677 7.784833 5.736054 9.316241 4.962304 6.167117 6.887514 3.760958 3.814311 7.843178 7.066954 2.504675 2.510429 6.441981 0.000000 6.030107 7.105281 4.991863 5.803194 7.746217 8.561852 8.591853 5.718901 4.256116 5.316949 2.811280 7.185630 5.508248 2.182605 5.610135 5.762657 1.094791 5.936667 6.089803 7.778244 6.158382 8.993867 4.516220 5.172246 6.214903 3.084308 2.643187 7.851996 7.402717 2.537338 3.080746 6.038273 1.767302 0.000000 4.917785 5.348703 4.519752 5.231436 7.237704 8.126824 8.489567 4.939967 4.212529 5.196570 2.811024 6.386322 4.309275 2.175818 4.226476 4.469391 1.094691 4.306823 4.556559 7.498084 4.462338 8.785068 4.802050 5.199582 6.205235 2.563742 3.200623 6.930391 6.512028 3.078656 2.517531 4.961517 1.766553 1.767316 0.000000 2.784471 2.859549 5.038498 5.807658 6.629741 7.707492 8.505384 4.736380 5.993642 6.695044 5.639845 5.274841 3.415782 5.167693 2.150941 3.855422 5.307476 1.081027 3.399331 7.214231 2.151856 8.701480 6.758567 7.251217 7.475401 5.133220 6.650763 5.484963 4.797298 6.007372 4.273983 4.936808 5.353660 6.338721 4.706112 0.000000 5.623593 2.871806 5.677568 4.681734 6.811540 7.245725 8.841448 4.684925 5.984039 5.796344 5.504202 5.548948 3.420149 6.053700 3.864004 2.154860 6.046111 3.397838 1.081983 7.869374 2.150286 8.442881 7.067413 5.804060 6.709040 4.448897 6.136091 5.204674 5.887386 7.128249 5.779891 2.480623 6.731861 6.594361 5.108404 4.292432 0.000000 4.155759 8.944662 2.770034 4.148598 2.136208 3.239529 2.150039 3.386643 3.624035 4.012719 4.987042 2.848260 4.640149 5.271793 4.953682 5.870829 6.776843 6.326477 7.073838 1.078034 7.252918 3.154970 3.395591 5.079527 3.616765 5.480334 5.695847 3.833206 2.753711 5.165455 4.796806 6.032724 7.203191 7.389034 7.123893 6.804168 8.009126 0.000000 7.597673 11.062654 5.423561 4.844102 3.131906 2.100246 2.154687 5.213778 5.566175 4.666909 7.031249 4.471437 6.647566 8.056916 7.622676 7.242470 9.471648 8.925718 8.595764 3.137851 9.344371 1.079271 5.499587 5.286053 3.672316 7.277949 7.339890 4.628918 5.168060 8.088038 7.932899 6.779619 10.227452 9.789034 9.659391 9.714933 9.176902 4.167807 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7891,-.3461,2.4852;-5.2138,-1.3418,-.4081;1.1378,.8221,.4629;1.2051,-.0694,-1.6319;2.9971,-1.2986,.2428;3.78,-1.7542,-.7714;4.9858,-.4642,.648;.7915,-.3228,-.2986;1.4079,1.9075,-.4485;1.9657,1.1464,-1.6492;.1469,2.7151,-.7503;1.568,-1.535,.262;-.7188,-.5915,-.2809;-.5409,3.2545,.5067;-1.4888,-.6097,.8894;-1.3813,-.8384,-1.488;-1.8523,3.9784,.1922;-2.8634,-.8365,.8573;-2.7496,-1.074,-1.5467;3.7367,-.5262,1.0717;-3.4819,-1.0634,-.3653;4.9585,-1.2312,-.4797;2.1638,2.528,.0384;1.7869,1.6403,-2.6049;3.0311,.9244,-1.5366;-.5513,2.0833,-1.3108;.4247,3.5436,-1.4138;1.3657,-2.4054,-.3596;1.2498,-1.7344,1.2843;.1432,3.9329,1.031;-.7301,2.422,1.1898;-.7993,-.8284,-2.3994;-2.3239,4.3596,1.1018;-1.6888,4.8271,-.4798;-2.5637,3.3029,-.2934;-3.4367,-.8338,1.7738;-3.2407,-1.2576,-2.4931;3.3189,-.0388,1.9377;5.8274,-1.4144,-1.0931; 0.3910491 0.1549245 0.1391746 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= 2.40D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.56D-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 -1817.24595761485 -1817.24595761 1 1.811399238962e+03 -8.650520259155e+03 2.834549335072e+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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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. 12057 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= 820000000 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 80.11% of shell-pairs survive, threshold= 0.20 IRatSp=80. 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= 2.55D+02 6.48D+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= 5.20D+01 1.17D+00. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 5.06D-01 5.71D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 2.76D-03 3.01D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 8.15D-06 2.35D-04. 108 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.41D-08 1.05D-05. 44 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.04D-11 3.25D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 3.00D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 740 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.940 11.776 178.234 0.911 9.237 201.525 386.718 29.394 255.633 3.649 24.786 352.579 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT123965.200S Thu Sep 2 07:23:08 2021 -101.57112 -101.57071 -19.15504 -19.15439 -14.40711 -14.34262 -14.30957 -10.31484 -10.26783 -10.26293 -10.24563 -10.24196 -10.23902 -10.23561 -10.22104 -10.22010 -10.21392 -10.20855 -10.20798 -10.18056 -10.17304 -10.16490 -9.48610 -9.48526 -7.25076 -7.24992 -7.24100 -7.24031 -7.24008 -7.23969 -1.12268 -1.08637 -1.02291 -0.92918 -0.91461 -0.89241 -0.85819 -0.84894 -0.82581 -0.79558 -0.77180 -0.75601 -0.74107 -0.70174 -0.66281 -0.64475 -0.63669 -0.62863 -0.61309 -0.60566 -0.59143 -0.55964 -0.54733 -0.53153 -0.51683 -0.50533 -0.49521 -0.48433 -0.48305 -0.46930 -0.46113 -0.45846 -0.45439 -0.44434 -0.43847 -0.43330 -0.42608 -0.42271 -0.41956 -0.40369 -0.39876 -0.39024 -0.38044 -0.37138 -0.37060 -0.35915 -0.34636 -0.34238 -0.33632 -0.33544 -0.33486 -0.32864 -0.30584 -0.29861 -0.28788 -0.28452 -0.27969 -0.27465 -0.26634 -0.05084 -0.04930 -0.01959 -0.01138 -0.00621 0.00174 0.00633 0.00943 0.01630 0.02252 0.02474 0.02613 0.02869 0.03248 0.03801 0.04251 0.04489 0.05098 0.05164 0.05539 0.05778 0.06058 0.06668 0.07084 0.07354 0.07623 0.07925 0.08558 0.08688 0.08991 0.09425 0.09832 0.09959 0.10250 0.10759 0.11154 0.11397 0.11632 0.12075 0.12108 0.12620 0.12714 0.12990 0.13356 0.13809 0.14169 0.15010 0.15155 0.15256 0.15664 0.15898 0.16254 0.16421 0.16633 0.17031 0.17173 0.17238 0.17803 0.17957 0.18180 0.18554 0.18799 0.18950 0.19309 0.19479 0.19935 0.20085 0.20205 0.20732 0.21019 0.21449 0.21582 0.21756 0.21908 0.22236 0.22584 0.22757 0.22911 0.23246 0.23586 0.23862 0.24130 0.24500 0.24974 0.25219 0.25380 0.25688 0.25925 0.26392 0.26588 0.26846 0.27314 0.27551 0.27789 0.27988 0.28147 0.28499 0.28950 0.29211 0.29478 0.30226 0.30516 0.30909 0.31762 0.32028 0.32104 0.32576 0.33416 0.33931 0.34072 0.34430 0.35639 0.35990 0.36047 0.36705 0.37713 0.37887 0.38099 0.38933 0.40157 0.40625 0.40794 0.41753 0.42523 0.43021 0.43533 0.43952 0.44887 0.45162 0.45698 0.46066 0.46509 0.47192 0.47491 0.48834 0.49062 0.49735 0.50402 0.50931 0.51888 0.52195 0.53175 0.53788 0.54069 0.55942 0.56532 0.57047 0.57921 0.58287 0.58470 0.58932 0.59548 0.60176 0.61110 0.61561 0.61767 0.62633 0.63078 0.63129 0.64138 0.64589 0.64653 0.65152 0.66328 0.66758 0.67026 0.67450 0.67740 0.68386 0.68657 0.69718 0.70023 0.70287 0.70460 0.71085 0.72127 0.72519 0.72935 0.73456 0.73998 0.74509 0.75146 0.75775 0.76266 0.76580 0.77431 0.78327 0.78954 0.79706 0.80877 0.81736 0.82124 0.83472 0.84419 0.84868 0.85524 0.85740 0.86318 0.87244 0.88148 0.88698 0.89351 0.89519 0.90096 0.90853 0.92432 0.92681 0.93075 0.93599 0.93761 0.95129 0.96187 0.96376 0.96728 0.97152 0.98259 0.98565 0.99175 0.99979 1.00648 1.01058 1.02477 1.03443 1.03626 1.05195 1.06777 1.07146 1.07759 1.08638 1.09149 1.10198 1.12094 1.13240 1.13671 1.15371 1.17118 1.18119 1.19339 1.20325 1.21089 1.22055 1.24039 1.24225 1.25533 1.26189 1.27305 1.28339 1.29917 1.30833 1.32002 1.32477 1.33550 1.34089 1.35519 1.35970 1.37319 1.37864 1.39654 1.42468 1.43075 1.44202 1.46205 1.47127 1.47868 1.49195 1.50596 1.50699 1.52098 1.52575 1.53529 1.55221 1.55678 1.56117 1.56329 1.56927 1.58648 1.59231 1.59949 1.60231 1.60994 1.61294 1.62366 1.63351 1.64695 1.65286 1.66111 1.67019 1.67933 1.68270 1.68717 1.69844 1.70461 1.71163 1.71611 1.72483 1.73272 1.74383 1.74916 1.75996 1.77017 1.77131 1.78560 1.79144 1.80576 1.81306 1.81849 1.82476 1.84312 1.84607 1.86640 1.87049 1.87504 1.89795 1.90470 1.91164 1.92116 1.92759 1.94041 1.94872 1.95442 1.95701 1.97537 1.98314 2.00055 2.00434 2.02663 2.03934 2.04870 2.06532 2.06973 2.07735 2.09241 2.10766 2.11281 2.12050 2.13589 2.15556 2.18332 2.20198 2.21396 2.22820 2.23634 2.24298 2.24909 2.27504 2.28362 2.29474 2.29828 2.30460 2.31441 2.32713 2.34369 2.35024 2.37066 2.37292 2.38206 2.39134 2.40030 2.40319 2.42342 2.44689 2.45788 2.46902 2.47484 2.51266 2.51438 2.52182 2.52766 2.54532 2.55402 2.55934 2.56196 2.57515 2.58390 2.60357 2.60838 2.61470 2.62193 2.63680 2.64870 2.65982 2.66158 2.67432 2.68658 2.69162 2.69548 2.71093 2.71715 2.72781 2.72947 2.74507 2.77098 2.77399 2.78011 2.78877 2.80068 2.81311 2.81916 2.82118 2.83297 2.84266 2.84728 2.86265 2.86378 2.88143 2.89875 2.90437 2.91002 2.91765 2.93179 2.94362 2.95377 2.96654 2.97510 3.00536 3.02223 3.02497 3.06807 3.08259 3.10046 3.10926 3.11798 3.13982 3.14731 3.16232 3.16657 3.18245 3.20188 3.21579 3.22596 3.24817 3.30648 3.33219 3.37796 3.41270 3.44155 3.46729 3.51451 3.52686 3.55275 3.58013 3.66760 3.67077 3.67680 3.77460 3.78605 3.80352 3.80738 3.81276 3.82957 3.84338 3.84852 3.86311 3.88871 3.96227 3.98602 4.02797 4.05526 4.05965 4.09288 4.12321 4.14531 4.15934 4.19180 4.25372 4.28365 4.30394 4.37409 4.46777 4.65317 4.81090 4.81715 5.10511 5.20836 5.29469 5.43787 5.44375 5.52013 5.55903 5.75811 9.77174 9.84890 23.48463 23.73476 23.83235 23.86617 23.88079 23.88293 23.90899 23.93213 23.93898 23.95493 23.95958 23.97864 24.02871 24.05630 24.14137 25.83239 26.01930 26.10483 26.35608 26.60612 26.83977 35.48691 35.54552 35.68643 49.97603 50.00228 215.76382 215.85717 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.269743 0.459520 0.077982 0.047970 0.184387 -0.085502 -0.108284 -0.571105 0.703270 -0.516950 -0.695907 -0.732729 -0.042309 -0.035165 -0.337567 -0.306513 -0.653141 -0.032553 -0.708229 -0.119742 0.548748 -0.049177 0.162872 0.171858 0.194757 0.158965 0.143438 0.193054 0.198690 0.134822 0.158037 0.156919 0.142739 0.134908 0.139551 0.166008 0.152571 0.160032 0.134033 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O O N N N C C C C C C C C C C C C C C C 0.269743 0.459520 0.077982 0.047970 0.184387 -0.085502 -0.108284 -0.571105 0.866142 -0.150335 -0.393504 -0.340986 -0.042309 0.257695 -0.337567 -0.149594 -0.235943 0.133455 -0.555658 0.040291 0.548748 0.084856 -0.00000 -8.08742492e-01 6.92983160e-01 -3.91930147e-01 2.85939816e+02 1.17762406e+01 1.78233743e+02 9.10870722e-01 9.23727409e+00 2.01524518e+02 -2.1398 -2.0089 -0.0016 -0.0012 0.0009 5.6111 22.6186 32.4158 43.6217 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 22.6117 32.4122 43.6171 49.5517 60.8266 75.9158 89.5050 102.1505 127.5553 151.0709 166.8404 172.9651 201.6915 208.0280 239.4050 257.5604 266.4752 294.5213 325.2447 357.6394 374.7798 381.2217 403.0821 407.3069 462.5820 497.0924 512.8270 517.9622 573.7473 639.5365 675.5293 680.1517 692.6584 722.4944 740.6551 753.6527 780.1079 802.9464 812.1245 842.1382 852.2825 860.2815 885.1118 887.5787 897.1443 907.3820 926.7620 972.1970 975.7017 983.8347 990.9552 1002.9599 1020.7094 1042.4593 1056.6708 1060.0443 1077.9897 1093.6414 1121.8364 1140.1317 1158.1100 1159.3207 1168.0577 1185.4134 1206.6116 1225.4376 1231.3097 1246.9912 1271.3208 1287.2974 1290.2469 1304.9647 1307.2776 1335.2716 1339.6282 1351.1087 1371.4475 1386.3126 1388.5821 1393.1521 1407.8925 1414.6495 1418.0500 1453.3295 1473.6133 1487.1411 1496.2849 1498.1390 1501.9322 1512.4590 1524.2880 1539.2672 1590.4048 1622.6073 3009.0461 3012.2055 3015.6847 3038.2461 3045.6586 3062.0140 3075.1296 3084.9663 3087.4523 3096.3618 3106.5011 3155.0318 3199.1042 3213.4663 3214.8299 3245.6352 3261.6370 5.0669 7.1475 6.8816 4.5974 4.6273 3.6979 2.4279 3.6703 3.8224 5.9063 6.6277 6.9123 8.0113 3.1851 2.3506 3.5956 1.8628 7.3667 7.9225 4.2608 4.9654 2.2460 6.9814 2.5541 3.6805 4.0757 5.3473 5.1738 4.5497 4.1993 4.3557 5.8809 3.7005 4.9005 1.8966 4.5912 1.6805 5.8843 7.6112 1.6031 1.8171 1.4923 1.4187 2.1994 1.3982 1.8228 2.0179 5.9420 4.0084 2.0022 1.7692 2.0046 4.7807 3.4967 3.5815 2.9488 3.7406 1.9598 2.9818 2.1076 2.0459 2.7582 1.6097 2.3180 1.7645 1.8519 1.7614 1.7440 1.3433 1.3997 1.4139 3.0574 6.1800 1.5335 1.1177 2.1709 1.4020 1.5706 1.3797 2.4656 2.8318 1.5325 1.2513 2.8378 1.2655 1.0873 2.4235 1.0457 1.0390 1.0924 1.0934 4.0040 7.6538 6.2680 1.0594 1.0686 1.0398 1.0650 1.0918 1.0964 1.0903 1.1013 1.0992 1.0586 1.1050 1.1080 1.0894 1.0930 1.0938 1.0972 1.0999 0.0015 0.0044 0.0077 0.0067 0.0101 0.0126 0.0115 0.0226 0.0366 0.0794 0.1087 0.1218 0.1920 0.0812 0.0794 0.1405 0.0779 0.3765 0.4938 0.3211 0.4109 0.1923 0.6683 0.2496 0.4640 0.5934 0.8286 0.8178 0.8824 1.0119 1.1711 1.6029 1.0461 1.5072 0.6130 1.5364 0.6026 2.2352 2.9577 0.6699 0.7777 0.6507 0.6548 1.0209 0.6631 0.8842 1.0211 3.3090 2.2483 1.1418 1.0236 1.1881 2.9346 2.2388 2.3561 1.9523 2.5611 1.3811 2.2110 1.6142 1.6167 2.1842 1.2940 1.9191 1.5136 1.6385 1.5734 1.5978 1.2792 1.3666 1.3868 3.0676 6.2226 1.6109 1.1818 2.3350 1.5537 1.7784 1.5674 2.8195 3.3071 1.8069 1.4826 3.5315 1.6191 1.4168 3.1969 1.3827 1.3810 1.4724 1.4969 5.5895 11.4062 9.7231 5.6513 5.7129 5.5716 5.7922 5.9670 6.0565 6.0746 6.1756 6.1735 5.9798 6.2829 6.4981 6.5689 6.6499 6.6603 6.8096 6.8942 0.1526 0.5797 0.3772 0.3788 2.8577 0.0945 0.0662 0.8050 1.3510 0.0073 0.4205 0.3012 0.2661 1.5483 0.9270 0.9727 0.5654 4.0772 0.7087 0.3535 0.1842 1.2194 4.8326 0.2482 5.1486 8.6756 25.8097 4.1927 3.4823 10.3942 25.3260 6.0377 18.8783 2.9287 3.3692 10.8342 4.2717 42.5969 28.4763 14.2118 28.4168 11.8326 12.5332 14.4615 7.3091 4.7080 2.9949 3.3927 44.3406 22.9778 15.9731 13.0507 24.2155 47.7000 39.5512 28.0183 29.0172 23.3694 56.4297 0.6475 47.4790 63.5048 6.9462 55.6865 17.4169 13.9114 56.8346 32.9036 1.1601 4.4518 6.2920 39.0160 3.5749 0.6225 0.5398 0.5680 1.5528 2.5139 1.7640 14.0480 24.5468 5.1879 1.5718 28.1959 4.4283 4.9573 64.5815 1.0338 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF17/o #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 CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 2187.3758559449 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 -0.0501284381 0.000000 5.379583 0.000000 3.027790 6.766353 0.000000 4.582983 6.657171 2.277550 0.000000 4.502372 8.236731 2.828882 2.869969 0.000000 5.784923 9.010509 3.891205 3.195140 1.359823 0.000000 6.061262 10.291550 4.061464 4.432551 2.194364 2.265570 0.000000 3.201307 6.092068 1.417917 1.418779 2.471847 3.347160 4.302105 0.000000 4.302607 7.376070 1.442848 2.312951 3.644536 4.374802 4.430407 2.318798 0.000000 5.187485 7.699040 2.291638 1.434190 3.259108 3.532080 4.122225 2.315486 1.527149 0.000000 4.551417 6.731422 2.457112 3.106513 5.021940 5.759707 5.956361 3.138224 1.527579 2.564545 0.000000 3.451439 6.817500 2.404433 2.422071 1.448673 2.451303 3.602361 1.544885 3.518749 3.316767 4.594334 0.000000 2.777902 4.558908 2.449177 2.408090 3.818695 4.672432 5.781138 1.534116 3.285734 3.478318 3.450092 2.532694 0.000000 4.115854 6.617997 2.955848 4.320928 5.772206 6.737279 6.662858 3.901410 2.554391 3.921137 1.531041 5.239010 3.929819 0.000000 1.762258 4.011827 3.021785 3.729057 4.584326 5.641655 6.480715 2.587164 4.064199 4.632716 4.052006 3.254816 1.401065 3.997157 0.000000 4.047157 4.013401 3.592921 2.702095 4.730526 5.290636 6.726234 2.530132 4.049737 3.894519 3.937880 3.499428 1.398879 4.629988 2.390829 0.000000 5.008925 6.321752 4.356227 5.390698 7.167025 8.094053 8.167252 5.072571 3.915123 5.097848 2.545781 6.488556 4.732070 1.530539 4.655043 5.123150 0.000000 2.681968 2.716782 4.349283 4.830842 5.910708 6.901393 7.860773 3.867580 5.242064 5.790900 4.925489 4.525413 2.440274 4.717339 1.393533 2.774404 4.964734 0.000000 4.541938 2.727642 4.769220 4.081172 6.023065 6.610529 8.063785 3.829015 5.232638 5.212885 4.835407 4.703754 2.441102 5.275440 2.782025 1.389690 5.418094 2.418381 0.000000 4.744893 9.108564 2.990428 3.731887 1.353015 2.215128 1.320397 3.254738 3.695561 3.652074 5.168414 2.525226 4.656783 5.736854 5.229371 5.730921 7.232022 6.610872 7.016277 0.000000 3.986323 1.754579 5.057959 4.955841 6.511759 7.305993 8.549145 4.337633 5.722238 6.017294 5.252963 5.110531 2.804397 5.296586 2.398454 2.392471 5.327882 1.388818 1.390012 7.379857 0.000000 6.527620 10.173154 4.438701 4.094611 2.091357 1.321998 1.364059 4.268759 4.739121 3.997273 6.228839 3.484005 5.716745 7.165108 6.620343 6.431530 8.601095 7.945183 7.783239 2.096775 8.442924 0.000000 4.792372 8.342809 2.035450 3.233517 3.921679 4.648171 4.158026 3.181820 1.092421 2.190084 2.173645 4.112609 4.259396 2.839436 4.889885 5.121534 4.272672 6.104347 6.295086 3.587523 6.703354 4.712868 0.000000 6.040780 7.920076 3.240729 2.051422 4.267471 4.342395 5.024303 3.188067 2.205739 1.090514 2.698997 4.283653 4.081677 4.207952 5.291807 4.174751 5.151176 6.304518 5.391368 4.691792 6.331375 4.777181 2.813813 0.000000 5.690593 8.624730 2.755492 2.081077 2.847635 2.884595 3.243707 2.846719 2.187490 1.094123 3.484752 3.379956 4.235089 4.729049 5.354273 4.751686 6.013584 6.601230 6.116344 3.066774 6.909582 3.078739 2.409299 1.789381 0.000000 4.513108 5.855308 2.754959 2.796744 5.142162 5.811762 6.402010 2.935442 2.147789 2.706869 1.095843 4.478510 2.871042 2.162250 3.601713 3.042425 2.746531 4.309535 3.854415 5.556304 4.402756 6.483399 3.064248 2.708860 3.771890 0.000000 5.639628 7.527945 3.381939 3.702731 5.727904 6.303739 6.412314 4.040712 2.139035 2.859479 1.097199 5.468820 4.437294 2.168985 5.120202 4.740098 2.820109 5.929164 5.604949 5.806104 6.130665 6.650359 2.482918 2.626203 3.697130 1.759421 0.000000 4.120373 6.665106 3.338438 2.664875 2.061371 2.534211 4.229442 2.161220 4.314082 3.826031 5.278092 1.088505 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7.252918 3.154970 3.395591 5.079527 3.616765 5.480334 5.695847 3.833206 2.753711 5.165455 4.796806 6.032724 7.203191 7.389034 7.123893 6.804168 8.009126 0.000000 7.597673 11.062654 5.423561 4.844102 3.131906 2.100246 2.154687 5.213778 5.566175 4.666909 7.031249 4.471437 6.647566 8.056916 7.622676 7.242470 9.471648 8.925718 8.595764 3.137851 9.344371 1.079271 5.499587 5.286053 3.672316 7.277949 7.339890 4.628918 5.168060 8.088038 7.932899 6.779619 10.227452 9.789034 9.659391 9.714933 9.176902 4.167807 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 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0.3910491 0.1549245 0.1391746 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= 2.40D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.56D-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 -1817.24595761486 -1817.24595761 1 1.811399238868e+03 -8.650520257485e+03 2.834549333495e+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. PT907.300S Thu Sep 2 07:24:09 2021 -101.57112 -101.57071 -19.15504 -19.15439 -14.40711 -14.34262 -14.30957 -10.31484 -10.26783 -10.26293 -10.24563 -10.24196 -10.23902 -10.23561 -10.22104 -10.22010 -10.21392 -10.20855 -10.20798 -10.18056 -10.17304 -10.16490 -9.48610 -9.48526 -7.25076 -7.24992 -7.24100 -7.24031 -7.24008 -7.23969 -1.12268 -1.08637 -1.02291 -0.92918 -0.91461 -0.89241 -0.85819 -0.84894 -0.82581 -0.79558 -0.77180 -0.75601 -0.74107 -0.70174 -0.66281 -0.64475 -0.63669 -0.62863 -0.61309 -0.60566 -0.59143 -0.55964 -0.54733 -0.53153 -0.51683 -0.50533 -0.49521 -0.48433 -0.48305 -0.46930 -0.46113 -0.45846 -0.45439 -0.44434 -0.43847 -0.43330 -0.42608 -0.42271 -0.41956 -0.40369 -0.39876 -0.39024 -0.38044 -0.37138 -0.37060 -0.35915 -0.34636 -0.34238 -0.33632 -0.33544 -0.33486 -0.32864 -0.30584 -0.29861 -0.28788 -0.28452 -0.27969 -0.27465 -0.26634 -0.05084 -0.04930 -0.01959 -0.01138 -0.00621 0.00174 0.00633 0.00943 0.01630 0.02252 0.02474 0.02613 0.02869 0.03248 0.03801 0.04251 0.04489 0.05098 0.05164 0.05539 0.05778 0.06058 0.06668 0.07084 0.07354 0.07623 0.07925 0.08558 0.08688 0.08991 0.09425 0.09832 0.09959 0.10250 0.10759 0.11154 0.11397 0.11632 0.12075 0.12108 0.12620 0.12714 0.12990 0.13356 0.13809 0.14169 0.15010 0.15155 0.15256 0.15664 0.15898 0.16254 0.16421 0.16633 0.17031 0.17173 0.17238 0.17803 0.17957 0.18180 0.18554 0.18799 0.18950 0.19309 0.19479 0.19935 0.20085 0.20205 0.20732 0.21019 0.21449 0.21582 0.21756 0.21908 0.22236 0.22584 0.22757 0.22911 0.23246 0.23586 0.23862 0.24130 0.24500 0.24974 0.25219 0.25380 0.25688 0.25925 0.26392 0.26588 0.26846 0.27314 0.27551 0.27789 0.27988 0.28147 0.28499 0.28950 0.29211 0.29478 0.30226 0.30516 0.30909 0.31762 0.32028 0.32104 0.32576 0.33416 0.33931 0.34072 0.34430 0.35639 0.35990 0.36047 0.36705 0.37713 0.37887 0.38099 0.38933 0.40157 0.40625 0.40794 0.41753 0.42523 0.43021 0.43532 0.43952 0.44887 0.45162 0.45698 0.46066 0.46509 0.47192 0.47491 0.48834 0.49062 0.49735 0.50402 0.50931 0.51888 0.52195 0.53175 0.53788 0.54069 0.55942 0.56532 0.57047 0.57921 0.58287 0.58470 0.58932 0.59548 0.60176 0.61110 0.61561 0.61767 0.62633 0.63078 0.63129 0.64138 0.64589 0.64653 0.65152 0.66328 0.66758 0.67026 0.67450 0.67740 0.68386 0.68657 0.69718 0.70023 0.70287 0.70460 0.71085 0.72127 0.72519 0.72935 0.73456 0.73998 0.74509 0.75146 0.75775 0.76266 0.76580 0.77431 0.78327 0.78954 0.79706 0.80877 0.81736 0.82124 0.83472 0.84419 0.84868 0.85524 0.85740 0.86318 0.87244 0.88148 0.88698 0.89351 0.89519 0.90096 0.90853 0.92432 0.92681 0.93075 0.93599 0.93761 0.95129 0.96187 0.96376 0.96728 0.97152 0.98259 0.98565 0.99175 0.99979 1.00648 1.01058 1.02477 1.03443 1.03626 1.05195 1.06777 1.07146 1.07759 1.08638 1.09149 1.10198 1.12094 1.13240 1.13671 1.15371 1.17118 1.18119 1.19339 1.20325 1.21089 1.22055 1.24039 1.24225 1.25533 1.26189 1.27305 1.28339 1.29917 1.30833 1.32002 1.32477 1.33550 1.34089 1.35519 1.35970 1.37319 1.37864 1.39654 1.42468 1.43075 1.44202 1.46205 1.47127 1.47868 1.49195 1.50596 1.50699 1.52098 1.52575 1.53529 1.55221 1.55678 1.56117 1.56329 1.56927 1.58648 1.59231 1.59949 1.60231 1.60994 1.61294 1.62366 1.63351 1.64695 1.65286 1.66111 1.67019 1.67933 1.68270 1.68717 1.69844 1.70461 1.71163 1.71611 1.72483 1.73272 1.74383 1.74916 1.75996 1.77017 1.77131 1.78560 1.79144 1.80576 1.81306 1.81849 1.82476 1.84312 1.84607 1.86640 1.87049 1.87504 1.89795 1.90470 1.91164 1.92116 1.92759 1.94041 1.94872 1.95442 1.95701 1.97537 1.98314 2.00055 2.00434 2.02663 2.03934 2.04870 2.06532 2.06973 2.07735 2.09241 2.10766 2.11281 2.12050 2.13589 2.15556 2.18332 2.20198 2.21396 2.22820 2.23634 2.24298 2.24909 2.27504 2.28362 2.29474 2.29828 2.30460 2.31441 2.32713 2.34369 2.35024 2.37066 2.37292 2.38206 2.39134 2.40030 2.40319 2.42342 2.44689 2.45788 2.46902 2.47484 2.51266 2.51438 2.52182 2.52766 2.54532 2.55402 2.55934 2.56196 2.57515 2.58390 2.60357 2.60838 2.61470 2.62193 2.63680 2.64870 2.65982 2.66158 2.67432 2.68658 2.69162 2.69548 2.71093 2.71715 2.72781 2.72947 2.74507 2.77098 2.77399 2.78011 2.78877 2.80068 2.81311 2.81916 2.82118 2.83297 2.84266 2.84728 2.86265 2.86378 2.88143 2.89875 2.90437 2.91002 2.91765 2.93179 2.94362 2.95377 2.96654 2.97510 3.00536 3.02223 3.02497 3.06807 3.08259 3.10046 3.10926 3.11798 3.13982 3.14731 3.16232 3.16657 3.18245 3.20188 3.21579 3.22596 3.24817 3.30648 3.33219 3.37796 3.41270 3.44155 3.46729 3.51451 3.52686 3.55275 3.58013 3.66760 3.67077 3.67680 3.77460 3.78605 3.80352 3.80738 3.81276 3.82957 3.84338 3.84852 3.86311 3.88871 3.96227 3.98602 4.02797 4.05526 4.05965 4.09288 4.12321 4.14531 4.15934 4.19180 4.25372 4.28365 4.30394 4.37409 4.46777 4.65317 4.81090 4.81715 5.10511 5.20836 5.29469 5.43787 5.44375 5.52013 5.55903 5.75811 9.77174 9.84890 23.48463 23.73476 23.83235 23.86617 23.88079 23.88293 23.90899 23.93213 23.93898 23.95493 23.95958 23.97864 24.02871 24.05630 24.14137 25.83239 26.01930 26.10483 26.35608 26.60612 26.83977 35.48691 35.54552 35.68643 49.97603 50.00228 215.76382 215.85717 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.269743 0.459519 0.077982 0.047971 0.184387 -0.085502 -0.108284 -0.571105 0.703270 -0.516950 -0.695907 -0.732729 -0.042309 -0.035165 -0.337568 -0.306513 -0.653141 -0.032553 -0.708229 -0.119741 0.548749 -0.049177 0.162872 0.171858 0.194757 0.158965 0.143438 0.193054 0.198690 0.134822 0.158037 0.156919 0.142739 0.134908 0.139551 0.166008 0.152571 0.160032 0.134033 -0.00000 -2.0556 1.7614 -0.9962 2.8845 -165.7298 -142.0714 -141.5104 4.1361 -2.8837 -4.0531 -15.9593 7.6991 8.2601 4.1361 -2.8837 -4.0531 -69.0923 19.8174 0.2618 6.5103 9.2694 -29.4586 -9.1557 3.6219 2.3519 -12.0681 -7722.3015 -2496.5863 -1248.9083 -36.8287 -300.1906 59.7769 -19.1073 26.1495 -1.6226 -1649.5528 -1373.0920 -629.9143 0.5274 1.9445 39.5138 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-COPERNICIO PAULAPLA 2021-09-02T00:00:00.000 0 Wavefunction propiconazole_RR CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2459576 RMSD=7.478e-09 Dipole=-0.8197385,-0.6204063,-0.4806525 Quadrupole=3.294865,-9.4485198,6.1536547,-6.3540989,1.9911114,-3.9277651 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.049411727 -0.9317573447 2.4339641836 0 0.1836348531 -5.3292306963 -0.6559927631 0 -0.632463263 1.2934836678 0.4652422753 0 0.3999150057 1.2620892281 -1.5646451345 0 1.8460820115 2.6569377235 0.4846763693 0 2.529264791 3.3682106144 -0.451523428 0 1.4282398414 4.7584212708 0.9583928811 0 0.4635342662 0.7425731314 -0.2459372602 0 -1.5675254196 1.8340626516 -0.4914413129 0 -0.6213053826 2.2681019213 -1.6087875988 0 -2.6018194196 0.7933088419 -0.9163724886 0 1.7703295335 1.2112133356 0.4318031145 0 0.4019860787 -0.7892332523 -0.303309582 0 -3.363739754 0.1817182964 0.2624075153 0 0.1721174354 -1.5978341334 0.8175418251 0 0.5874095423 -1.4332851571 -1.5311849713 0 -4.3263280511 -0.9256314532 -0.1731948431 0 0.1022754346 -2.9859299938 0.7163149123 0 0.529370799 -2.8159610658 -1.6579779695 0 1.1920623977 3.5075111553 1.3089529112 0 0.2786056243 -3.5820833262 -0.5255883907 0 2.2501805453 4.6174412525 -0.1210492605 0 -2.0457137477 2.6832145631 0.0021779809 0 -1.0724965739 2.2447692911 -2.6013116253 0 -0.185806229 3.253727394 -1.4190817774 0 -2.0950557914 0.0012966288 -1.4792047016 0 -3.3025142764 1.2742515635 -1.6103228208 0 2.6196487785 0.8539012261 -0.1477040577 0 1.8237845232 0.8107972924 1.4432102765 0 -3.9163043393 0.9717665393 0.7854763191 0 -2.6416408676 -0.2145984597 0.981395689 0 0.7668354448 -0.8217050302 -2.4048572636 0 -4.8632233521 -1.3446983985 0.6818942273 0 -5.0704339901 -0.5513719416 -0.8836899208 0 -3.7851679283 -1.7435352358 -0.6595366566 0 -0.0880116784 -3.5864885392 1.5948023283 0 0.6711403196 -3.2911597165 -2.6196303602 0 0.5662258232 3.1659492384 2.1175453727 0 2.6576978819 5.4532159711 -0.6689882974 Gaussian 16 2-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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0494,-.9318,2.434;.1836,-5.3292,-.656;-.6325,1.2935,.4652;.3999,1.2621,-1.5646;1.8461,2.6569,.4847;2.5293,3.3682,-.4515;1.4282,4.7584,.9584;.4635,.7426,-.2459;-1.5675,1.8341,-.4914;-.6213,2.2681,-1.6088;-2.6018,.7933,-.9164;1.7703,1.2112,.4318;.402,-.7892,-.3033;-3.3637,.1817,.2624;.1721,-1.5978,.8175;.5874,-1.4333,-1.5312;-4.3263,-.9256,-.1732;.1023,-2.9859,.7163;.5294,-2.816,-1.658;1.1921,3.5075,1.309;.2786,-3.5821,-.5256;2.2502,4.6174,-.121;-2.0457,2.6832,.0022;-1.0725,2.2448,-2.6013;-.1858,3.2537,-1.4191;-2.0951,.0013,-1.4792;-3.3025,1.2743,-1.6103;2.6196,.8539,-.1477;1.8238,.8108,1.4432;-3.9163,.9718,.7855;-2.6416,-.2146,.9814;.7668,-.8217,-2.4049;-4.8632,-1.3447,.6819;-5.0704,-.5514,-.8837;-3.7852,-1.7435,-.6595;-.088,-3.5865,1.5948;.6711,-3.2912,-2.6196;.5662,3.1659,2.1175;2.6577,5.4532,-.669; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF17/o #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 CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 2187.3758559449 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 -0.0501284381 0.000000 5.379583 0.000000 3.027790 6.766353 0.000000 4.582983 6.657171 2.277550 0.000000 4.502372 8.236731 2.828882 2.869969 0.000000 5.784923 9.010509 3.891205 3.195140 1.359823 0.000000 6.061262 10.291550 4.061464 4.432551 2.194364 2.265570 0.000000 3.201307 6.092068 1.417917 1.418779 2.471847 3.347160 4.302105 0.000000 4.302607 7.376070 1.442848 2.312951 3.644536 4.374802 4.430407 2.318798 0.000000 5.187485 7.699040 2.291638 1.434190 3.259108 3.532080 4.122225 2.315486 1.527149 0.000000 4.551417 6.731422 2.457112 3.106513 5.021940 5.759707 5.956361 3.138224 1.527579 2.564545 0.000000 3.451439 6.817500 2.404433 2.422071 1.448673 2.451303 3.602361 1.544885 3.518749 3.316767 4.594334 0.000000 2.777902 4.558908 2.449177 2.408090 3.818695 4.672432 5.781138 1.534116 3.285734 3.478318 3.450092 2.532694 0.000000 4.115854 6.617997 2.955848 4.320928 5.772206 6.737279 6.662858 3.901410 2.554391 3.921137 1.531041 5.239010 3.929819 0.000000 1.762258 4.011827 3.021785 3.729057 4.584326 5.641655 6.480715 2.587164 4.064199 4.632716 4.052006 3.254816 1.401065 3.997157 0.000000 4.047157 4.013401 3.592921 2.702095 4.730526 5.290636 6.726234 2.530132 4.049737 3.894519 3.937880 3.499428 1.398879 4.629988 2.390829 0.000000 5.008925 6.321752 4.356227 5.390698 7.167025 8.094053 8.167252 5.072571 3.915123 5.097848 2.545781 6.488556 4.732070 1.530539 4.655043 5.123150 0.000000 2.681968 2.716782 4.349283 4.830842 5.910708 6.901393 7.860773 3.867580 5.242064 5.790900 4.925489 4.525413 2.440274 4.717339 1.393533 2.774404 4.964734 0.000000 4.541938 2.727642 4.769220 4.081172 6.023065 6.610529 8.063785 3.829015 5.232638 5.212885 4.835407 4.703754 2.441102 5.275440 2.782025 1.389690 5.418094 2.418381 0.000000 4.744893 9.108564 2.990428 3.731887 1.353015 2.215128 1.320397 3.254738 3.695561 3.652074 5.168414 2.525226 4.656783 5.736854 5.229371 5.730921 7.232022 6.610872 7.016277 0.000000 3.986323 1.754579 5.057959 4.955841 6.511759 7.305993 8.549145 4.337633 5.722238 6.017294 5.252963 5.110531 2.804397 5.296586 2.398454 2.392471 5.327882 1.388818 1.390012 7.379857 0.000000 6.527620 10.173154 4.438701 4.094611 2.091357 1.321998 1.364059 4.268759 4.739121 3.997273 6.228839 3.484005 5.716745 7.165108 6.620343 6.431530 8.601095 7.945183 7.783239 2.096775 8.442924 0.000000 4.792372 8.342809 2.035450 3.233517 3.921679 4.648171 4.158026 3.181820 1.092421 2.190084 2.173645 4.112609 4.259396 2.839436 4.889885 5.121534 4.272672 6.104347 6.295086 3.587523 6.703354 4.712868 0.000000 6.040780 7.920076 3.240729 2.051422 4.267471 4.342395 5.024303 3.188067 2.205739 1.090514 2.698997 4.283653 4.081677 4.207952 5.291807 4.174751 5.151176 6.304518 5.391368 4.691792 6.331375 4.777181 2.813813 0.000000 5.690593 8.624730 2.755492 2.081077 2.847635 2.884595 3.243707 2.846719 2.187490 1.094123 3.484752 3.379956 4.235089 4.729049 5.354273 4.751686 6.013584 6.601230 6.116344 3.066774 6.909582 3.078739 2.409299 1.789381 0.000000 4.513108 5.855308 2.754959 2.796744 5.142162 5.811762 6.402010 2.935442 2.147789 2.706869 1.095843 4.478510 2.871042 2.162250 3.601713 3.042425 2.746531 4.309535 3.854415 5.556304 4.402756 6.483399 3.064248 2.708860 3.771890 0.000000 5.639628 7.527945 3.381939 3.702731 5.727904 6.303739 6.412314 4.040712 2.139035 2.859479 1.097199 5.468820 4.437294 2.168985 5.120202 4.740098 2.820109 5.929164 5.604949 5.806104 6.130665 6.650359 2.482918 2.626203 3.697130 1.759421 0.000000 4.120373 6.665106 3.338438 2.664875 2.061371 2.534211 4.229442 2.161220 4.314082 3.826031 5.278092 1.088505 2.764441 6.034978 3.596264 3.357862 7.170354 4.672045 4.485318 3.346864 5.030034 3.781726 5.013428 4.646143 3.904631 4.972753 6.114570 0.000000 2.743530 6.693033 2.687482 3.358313 2.080269 3.260074 3.996904 2.169828 4.036203 4.173355 5.015367 1.089098 2.762597 5.357280 2.986799 3.925755 6.591801 4.231679 4.944315 2.772970 5.055803 4.137543 4.533821 5.177150 4.266038 4.955109 5.984797 1.779401 0.000000 4.614518 7.654404 3.315066 4.923120 6.011271 6.987022 6.552313 4.505478 2.809063 4.274342 2.157778 5.702651 4.788967 1.096861 4.828982 5.606660 2.165015 5.640667 6.330985 5.727079 6.328800 7.220683 2.653624 4.601968 4.897350 3.063909 2.491604 6.603287 5.779891 0.000000 3.056783 6.068170 2.564668 4.232492 5.350898 6.451980 6.426148 3.473419 2.742259 4.117597 2.149183 4.669098 3.353258 1.093361 3.139654 4.269078 2.162595 3.908916 4.877366 5.353380 4.705188 6.963757 3.116299 4.620227 4.880850 2.529806 3.061116 5.486139 4.604860 1.752317 0.000000 4.908418 4.869953 3.830082 2.276573 4.649208 4.947430 6.548795 2.683262 4.020386 3.479593 4.021404 3.631308 2.133230 5.018248 3.367480 1.081447 5.561603 3.855804 2.142726 5.719730 3.374864 6.082796 5.097913 3.581201 4.299817 3.118427 4.645850 3.366796 4.311592 5.943616 4.842830 0.000000 5.139363 6.567893 4.990619 6.288315 7.814523 8.839968 8.769665 5.795854 4.726824 6.024402 3.498497 7.113315 5.385313 2.180451 5.043524 5.883448 1.093184 5.229819 6.059677 7.784833 5.736054 9.316241 4.962304 6.167117 6.887514 3.760958 3.814311 7.843178 7.066954 2.504675 2.510429 6.441981 0.000000 6.030107 7.105281 4.991863 5.803194 7.746217 8.561852 8.591853 5.718901 4.256116 5.316949 2.811280 7.185630 5.508248 2.182605 5.610135 5.762657 1.094791 5.936667 6.089803 7.778244 6.158382 8.993867 4.516220 5.172246 6.214903 3.084308 2.643187 7.851996 7.402717 2.537338 3.080746 6.038273 1.767302 0.000000 4.917785 5.348703 4.519752 5.231436 7.237704 8.126824 8.489567 4.939967 4.212529 5.196570 2.811024 6.386322 4.309275 2.175818 4.226476 4.469391 1.094691 4.306823 4.556559 7.498084 4.462338 8.785068 4.802050 5.199582 6.205235 2.563742 3.200623 6.930391 6.512028 3.078656 2.517531 4.961517 1.766553 1.767316 0.000000 2.784471 2.859549 5.038498 5.807658 6.629741 7.707492 8.505384 4.736380 5.993642 6.695044 5.639845 5.274841 3.415782 5.167693 2.150941 3.855422 5.307476 1.081027 3.399331 7.214231 2.151856 8.701480 6.758567 7.251217 7.475401 5.133220 6.650763 5.484963 4.797298 6.007372 4.273983 4.936808 5.353660 6.338721 4.706112 0.000000 5.623593 2.871806 5.677568 4.681734 6.811540 7.245725 8.841448 4.684925 5.984039 5.796344 5.504202 5.548948 3.420149 6.053700 3.864004 2.154860 6.046111 3.397838 1.081983 7.869374 2.150286 8.442881 7.067413 5.804060 6.709040 4.448897 6.136091 5.204674 5.887386 7.128249 5.779891 2.480623 6.731861 6.594361 5.108404 4.292432 0.000000 4.155759 8.944662 2.770034 4.148598 2.136208 3.239529 2.150039 3.386643 3.624035 4.012719 4.987042 2.848260 4.640149 5.271793 4.953682 5.870829 6.776843 6.326477 7.073838 1.078034 7.252918 3.154970 3.395591 5.079527 3.616765 5.480334 5.695847 3.833206 2.753711 5.165455 4.796806 6.032724 7.203191 7.389034 7.123893 6.804168 8.009126 0.000000 7.597673 11.062654 5.423561 4.844102 3.131906 2.100246 2.154687 5.213778 5.566175 4.666909 7.031249 4.471437 6.647566 8.056916 7.622676 7.242470 9.471648 8.925718 8.595764 3.137851 9.344371 1.079271 5.499587 5.286053 3.672316 7.277949 7.339890 4.628918 5.168060 8.088038 7.932899 6.779619 10.227452 9.789034 9.659391 9.714933 9.176902 4.167807 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7891,-.3461,2.4852;-5.2138,-1.3418,-.4081;1.1378,.8221,.4629;1.2051,-.0694,-1.6319;2.9971,-1.2986,.2428;3.78,-1.7542,-.7714;4.9858,-.4642,.648;.7915,-.3228,-.2986;1.4079,1.9075,-.4485;1.9657,1.1464,-1.6492;.1469,2.7151,-.7503;1.568,-1.535,.262;-.7188,-.5915,-.2809;-.5409,3.2545,.5067;-1.4888,-.6097,.8894;-1.3813,-.8384,-1.488;-1.8523,3.9784,.1922;-2.8634,-.8365,.8573;-2.7496,-1.074,-1.5467;3.7367,-.5262,1.0717;-3.4819,-1.0634,-.3653;4.9585,-1.2312,-.4797;2.1638,2.528,.0384;1.7869,1.6403,-2.6049;3.0311,.9244,-1.5366;-.5513,2.0833,-1.3108;.4247,3.5436,-1.4138;1.3657,-2.4054,-.3596;1.2498,-1.7344,1.2843;.1432,3.9329,1.031;-.7301,2.422,1.1898;-.7993,-.8284,-2.3994;-2.3239,4.3596,1.1018;-1.6888,4.8271,-.4798;-2.5637,3.3029,-.2934;-3.4367,-.8338,1.7738;-3.2407,-1.2576,-2.4931;3.3189,-.0388,1.9377;5.8274,-1.4144,-1.0931; 0.3910491 0.1549245 0.1391746 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= 2.40D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.56D-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 -1817.24595761486 -1817.24595761 1 1.811399238868e+03 -8.650520257485e+03 2.834549333495e+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 4.9669 249.62 0.0038 0.000 86 90 0.12421 87 90 -0.38797 88 91 0.21737 89 90 0.15224 89 91 0.49551 -1817.06342826 2 Singlet-A 5.3581 231.39 0.0766 0.000 85 90 -0.15220 86 90 -0.11601 87 91 0.12656 88 90 -0.30880 89 90 0.56682 89 91 -0.14829 3 Singlet-A 5.4747 226.47 0.0036 0.000 85 90 0.12294 85 91 0.15961 87 91 0.24949 88 90 0.28080 88 91 0.46306 89 91 -0.26992 4 Singlet-A 5.5285 224.26 0.0612 0.000 85 90 0.21155 85 91 -0.13239 86 90 0.15519 86 91 -0.12162 87 90 0.24200 87 91 0.14312 88 90 0.33830 88 91 -0.31653 89 90 0.28193 89 91 0.11908 5 Singlet-A 5.6797 218.29 0.0086 0.000 84 90 -0.10138 85 90 -0.34668 86 90 -0.34090 87 90 -0.22559 87 91 0.18951 88 90 0.36370 88 91 -0.14101 6 Singlet-A 5.7337 216.24 0.0081 0.000 83 91 0.11428 85 91 0.38599 86 91 0.36866 87 90 0.10893 87 91 0.30843 88 90 -0.11886 88 91 -0.17911 89 91 0.19197 7 Singlet-A 5.7963 213.90 0.0025 0.000 88 92 0.25244 89 92 0.61022 89 93 0.18435 8 Singlet-A 5.8690 211.25 0.0009 0.000 85 90 0.43915 85 93 0.12523 86 90 -0.43683 86 92 0.12469 86 93 -0.19704 9 Singlet-A 6.0016 206.59 0.0136 0.000 84 90 0.61120 85 91 0.22849 86 91 -0.17765 87 90 -0.12144 10 Singlet-A 6.0037 206.51 0.0010 0.000 84 90 0.29749 85 91 -0.42989 86 91 0.45864 PT50469.300S Thu Sep 2 08:18:52 2021 -101.57112 -101.57071 -19.15504 -19.15439 -14.40711 -14.34262 -14.30957 -10.31484 -10.26783 -10.26293 -10.24563 -10.24196 -10.23902 -10.23561 -10.22104 -10.22010 -10.21392 -10.20855 -10.20798 -10.18056 -10.17304 -10.16490 -9.48610 -9.48526 -7.25076 -7.24992 -7.24100 -7.24031 -7.24008 -7.23969 -1.12268 -1.08637 -1.02291 -0.92918 -0.91461 -0.89241 -0.85819 -0.84894 -0.82581 -0.79558 -0.77180 -0.75601 -0.74107 -0.70174 -0.66281 -0.64475 -0.63669 -0.62863 -0.61309 -0.60566 -0.59143 -0.55964 -0.54733 -0.53153 -0.51683 -0.50533 -0.49521 -0.48433 -0.48305 -0.46930 -0.46113 -0.45846 -0.45439 -0.44434 -0.43847 -0.43330 -0.42608 -0.42271 -0.41956 -0.40369 -0.39876 -0.39024 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0.32104 0.32576 0.33416 0.33931 0.34072 0.34430 0.35639 0.35990 0.36047 0.36705 0.37713 0.37887 0.38099 0.38933 0.40157 0.40625 0.40794 0.41753 0.42523 0.43021 0.43532 0.43952 0.44887 0.45162 0.45698 0.46066 0.46509 0.47192 0.47491 0.48834 0.49062 0.49735 0.50402 0.50931 0.51888 0.52195 0.53175 0.53788 0.54069 0.55942 0.56532 0.57047 0.57921 0.58287 0.58470 0.58932 0.59548 0.60176 0.61110 0.61561 0.61767 0.62633 0.63078 0.63129 0.64138 0.64589 0.64653 0.65152 0.66328 0.66758 0.67026 0.67450 0.67740 0.68386 0.68657 0.69718 0.70023 0.70287 0.70460 0.71085 0.72127 0.72519 0.72935 0.73456 0.73998 0.74509 0.75146 0.75775 0.76266 0.76580 0.77431 0.78327 0.78954 0.79706 0.80877 0.81736 0.82124 0.83472 0.84419 0.84868 0.85524 0.85740 0.86318 0.87244 0.88148 0.88698 0.89351 0.89519 0.90096 0.90853 0.92432 0.92681 0.93075 0.93599 0.93761 0.95129 0.96187 0.96376 0.96728 0.97152 0.98259 0.98565 0.99175 0.99979 1.00648 1.01058 1.02477 1.03443 1.03626 1.05195 1.06777 1.07146 1.07759 1.08638 1.09149 1.10198 1.12094 1.13240 1.13671 1.15371 1.17118 1.18119 1.19339 1.20325 1.21089 1.22055 1.24039 1.24225 1.25533 1.26189 1.27305 1.28339 1.29917 1.30833 1.32002 1.32477 1.33550 1.34089 1.35519 1.35970 1.37319 1.37864 1.39654 1.42468 1.43075 1.44202 1.46205 1.47127 1.47868 1.49195 1.50596 1.50699 1.52098 1.52575 1.53529 1.55221 1.55678 1.56117 1.56329 1.56927 1.58648 1.59231 1.59949 1.60231 1.60994 1.61294 1.62366 1.63351 1.64695 1.65286 1.66111 1.67019 1.67933 1.68270 1.68717 1.69844 1.70461 1.71163 1.71611 1.72483 1.73272 1.74383 1.74916 1.75996 1.77017 1.77131 1.78560 1.79144 1.80576 1.81306 1.81849 1.82476 1.84312 1.84607 1.86640 1.87049 1.87504 1.89795 1.90470 1.91164 1.92116 1.92759 1.94041 1.94872 1.95442 1.95701 1.97537 1.98314 2.00055 2.00434 2.02663 2.03934 2.04870 2.06532 2.06973 2.07735 2.09241 2.10766 2.11281 2.12050 2.13589 2.15556 2.18332 2.20198 2.21396 2.22820 2.23634 2.24298 2.24909 2.27504 2.28362 2.29474 2.29828 2.30460 2.31441 2.32713 2.34369 2.35024 2.37066 2.37292 2.38206 2.39134 2.40030 2.40319 2.42342 2.44689 2.45788 2.46902 2.47484 2.51266 2.51438 2.52182 2.52766 2.54532 2.55402 2.55934 2.56196 2.57515 2.58390 2.60357 2.60838 2.61470 2.62193 2.63680 2.64870 2.65982 2.66158 2.67432 2.68658 2.69162 2.69548 2.71093 2.71715 2.72781 2.72947 2.74507 2.77098 2.77399 2.78011 2.78877 2.80068 2.81311 2.81916 2.82118 2.83297 2.84266 2.84728 2.86265 2.86378 2.88143 2.89875 2.90437 2.91002 2.91765 2.93179 2.94362 2.95377 2.96654 2.97510 3.00536 3.02223 3.02497 3.06807 3.08259 3.10046 3.10926 3.11798 3.13982 3.14731 3.16232 3.16657 3.18245 3.20188 3.21579 3.22596 3.24817 3.30648 3.33219 3.37796 3.41270 3.44155 3.46729 3.51451 3.52686 3.55275 3.58013 3.66760 3.67077 3.67680 3.77460 3.78605 3.80352 3.80738 3.81276 3.82957 3.84338 3.84852 3.86311 3.88871 3.96227 3.98602 4.02797 4.05526 4.05965 4.09288 4.12321 4.14531 4.15934 4.19180 4.25372 4.28365 4.30394 4.37409 4.46777 4.65317 4.81090 4.81715 5.10511 5.20836 5.29469 5.43787 5.44375 5.52013 5.55903 5.75811 9.77174 9.84890 23.48463 23.73476 23.83235 23.86617 23.88079 23.88293 23.90899 23.93213 23.93898 23.95493 23.95958 23.97864 24.02871 24.05630 24.14137 25.83239 26.01930 26.10483 26.35608 26.60612 26.83977 35.48691 35.54552 35.68643 49.97603 50.00228 215.76382 215.85717 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.269743 0.459519 0.077982 0.047971 0.184387 -0.085502 -0.108284 -0.571105 0.703270 -0.516950 -0.695907 -0.732729 -0.042309 -0.035165 -0.337568 -0.306513 -0.653141 -0.032553 -0.708229 -0.119741 0.548749 -0.049177 0.162872 0.171858 0.194757 0.158965 0.143438 0.193054 0.198690 0.134822 0.158037 0.156919 0.142739 0.134908 0.139551 0.166008 0.152571 0.160032 0.134033 -0.00000 -2.0556 1.7614 -0.9962 2.8845 -165.7298 -142.0714 -141.5104 4.1361 -2.8837 -4.0531 -15.9593 7.6991 8.2601 4.1361 -2.8837 -4.0531 -69.0923 19.8174 0.2618 6.5103 9.2694 -29.4586 -9.1557 3.6219 2.3519 -12.0681 -7722.3015 -2496.5863 -1248.9083 -36.8287 -300.1906 59.7769 -19.1073 26.1495 -1.6226 -1649.5528 -1373.0920 -629.9143 0.5274 1.9445 39.5138 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-COPERNICIO PAULAPLA 2021-09-02T00:00:00.000 0 Electronic spectrum propiconazole_RR CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2459576 RMSD=7.442e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.049411727 -0.9317573447 2.4339641836 0 0.1836348531 -5.3292306963 -0.6559927631 0 -0.632463263 1.2934836678 0.4652422753 0 0.3999150057 1.2620892281 -1.5646451345 0 1.8460820115 2.6569377235 0.4846763693 0 2.529264791 3.3682106144 -0.451523428 0 1.4282398414 4.7584212708 0.9583928811 0 0.4635342662 0.7425731314 -0.2459372602 0 -1.5675254196 1.8340626516 -0.4914413129 0 -0.6213053826 2.2681019213 -1.6087875988 0 -2.6018194196 0.7933088419 -0.9163724886 0 1.7703295335 1.2112133356 0.4318031145 0 0.4019860787 -0.7892332523 -0.303309582 0 -3.363739754 0.1817182964 0.2624075153 0 0.1721174354 -1.5978341334 0.8175418251 0 0.5874095423 -1.4332851571 -1.5311849713 0 -4.3263280511 -0.9256314532 -0.1731948431 0 0.1022754346 -2.9859299938 0.7163149123 0 0.529370799 -2.8159610658 -1.6579779695 0 1.1920623977 3.5075111553 1.3089529112 0 0.2786056243 -3.5820833262 -0.5255883907 0 2.2501805453 4.6174412525 -0.1210492605 0 -2.0457137477 2.6832145631 0.0021779809 0 -1.0724965739 2.2447692911 -2.6013116253 0 -0.185806229 3.253727394 -1.4190817774 0 -2.0950557914 0.0012966288 -1.4792047016 0 -3.3025142764 1.2742515635 -1.6103228208 0 2.6196487785 0.8539012261 -0.1477040577 0 1.8237845232 0.8107972924 1.4432102765 0 -3.9163043393 0.9717665393 0.7854763191 0 -2.6416408676 -0.2145984597 0.981395689 0 0.7668354448 -0.8217050302 -2.4048572636 0 -4.8632233521 -1.3446983985 0.6818942273 0 -5.0704339901 -0.5513719416 -0.8836899208 0 -3.7851679283 -1.7435352358 -0.6595366566 0 -0.0880116784 -3.5864885392 1.5948023283 0 0.6711403196 -3.2911597165 -2.6196303602 0 0.5662258232 3.1659492384 2.1175453727 0 2.6576978819 5.4532159711 -0.6689882974 Gaussian 16 2-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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0494,-.9318,2.434;.1836,-5.3292,-.656;-.6325,1.2935,.4652;.3999,1.2621,-1.5646;1.8461,2.6569,.4847;2.5293,3.3682,-.4515;1.4282,4.7584,.9584;.4635,.7426,-.2459;-1.5675,1.8341,-.4914;-.6213,2.2681,-1.6088;-2.6018,.7933,-.9164;1.7703,1.2112,.4318;.402,-.7892,-.3033;-3.3637,.1817,.2624;.1721,-1.5978,.8175;.5874,-1.4333,-1.5312;-4.3263,-.9256,-.1732;.1023,-2.9859,.7163;.5294,-2.816,-1.658;1.1921,3.5075,1.309;.2786,-3.5821,-.5256;2.2502,4.6174,-.121;-2.0457,2.6832,.0022;-1.0725,2.2448,-2.6013;-.1858,3.2537,-1.4191;-2.0951,.0013,-1.4792;-3.3025,1.2743,-1.6103;2.6196,.8539,-.1477;1.8238,.8108,1.4432;-3.9163,.9718,.7855;-2.6416,-.2146,.9814;.7668,-.8217,-2.4049;-4.8632,-1.3447,.6819;-5.0704,-.5514,-.8837;-3.7852,-1.7435,-.6595;-.088,-3.5865,1.5948;.6711,-3.2912,-2.6196;.5662,3.1659,2.1175;2.6577,5.4532,-.669; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF17/o #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 CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 2187.3758559449 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 -0.0501284381 0.000000 5.379583 0.000000 3.027790 6.766353 0.000000 4.582983 6.657171 2.277550 0.000000 4.502372 8.236731 2.828882 2.869969 0.000000 5.784923 9.010509 3.891205 3.195140 1.359823 0.000000 6.061262 10.291550 4.061464 4.432551 2.194364 2.265570 0.000000 3.201307 6.092068 1.417917 1.418779 2.471847 3.347160 4.302105 0.000000 4.302607 7.376070 1.442848 2.312951 3.644536 4.374802 4.430407 2.318798 0.000000 5.187485 7.699040 2.291638 1.434190 3.259108 3.532080 4.122225 2.315486 1.527149 0.000000 4.551417 6.731422 2.457112 3.106513 5.021940 5.759707 5.956361 3.138224 1.527579 2.564545 0.000000 3.451439 6.817500 2.404433 2.422071 1.448673 2.451303 3.602361 1.544885 3.518749 3.316767 4.594334 0.000000 2.777902 4.558908 2.449177 2.408090 3.818695 4.672432 5.781138 1.534116 3.285734 3.478318 3.450092 2.532694 0.000000 4.115854 6.617997 2.955848 4.320928 5.772206 6.737279 6.662858 3.901410 2.554391 3.921137 1.531041 5.239010 3.929819 0.000000 1.762258 4.011827 3.021785 3.729057 4.584326 5.641655 6.480715 2.587164 4.064199 4.632716 4.052006 3.254816 1.401065 3.997157 0.000000 4.047157 4.013401 3.592921 2.702095 4.730526 5.290636 6.726234 2.530132 4.049737 3.894519 3.937880 3.499428 1.398879 4.629988 2.390829 0.000000 5.008925 6.321752 4.356227 5.390698 7.167025 8.094053 8.167252 5.072571 3.915123 5.097848 2.545781 6.488556 4.732070 1.530539 4.655043 5.123150 0.000000 2.681968 2.716782 4.349283 4.830842 5.910708 6.901393 7.860773 3.867580 5.242064 5.790900 4.925489 4.525413 2.440274 4.717339 1.393533 2.774404 4.964734 0.000000 4.541938 2.727642 4.769220 4.081172 6.023065 6.610529 8.063785 3.829015 5.232638 5.212885 4.835407 4.703754 2.441102 5.275440 2.782025 1.389690 5.418094 2.418381 0.000000 4.744893 9.108564 2.990428 3.731887 1.353015 2.215128 1.320397 3.254738 3.695561 3.652074 5.168414 2.525226 4.656783 5.736854 5.229371 5.730921 7.232022 6.610872 7.016277 0.000000 3.986323 1.754579 5.057959 4.955841 6.511759 7.305993 8.549145 4.337633 5.722238 6.017294 5.252963 5.110531 2.804397 5.296586 2.398454 2.392471 5.327882 1.388818 1.390012 7.379857 0.000000 6.527620 10.173154 4.438701 4.094611 2.091357 1.321998 1.364059 4.268759 4.739121 3.997273 6.228839 3.484005 5.716745 7.165108 6.620343 6.431530 8.601095 7.945183 7.783239 2.096775 8.442924 0.000000 4.792372 8.342809 2.035450 3.233517 3.921679 4.648171 4.158026 3.181820 1.092421 2.190084 2.173645 4.112609 4.259396 2.839436 4.889885 5.121534 4.272672 6.104347 6.295086 3.587523 6.703354 4.712868 0.000000 6.040780 7.920076 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1.078034 7.252918 3.154970 3.395591 5.079527 3.616765 5.480334 5.695847 3.833206 2.753711 5.165455 4.796806 6.032724 7.203191 7.389034 7.123893 6.804168 8.009126 0.000000 7.597673 11.062654 5.423561 4.844102 3.131906 2.100246 2.154687 5.213778 5.566175 4.666909 7.031249 4.471437 6.647566 8.056916 7.622676 7.242470 9.471648 8.925718 8.595764 3.137851 9.344371 1.079271 5.499587 5.286053 3.672316 7.277949 7.339890 4.628918 5.168060 8.088038 7.932899 6.779619 10.227452 9.789034 9.659391 9.714933 9.176902 4.167807 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7891,-.3461,2.4852;-5.2138,-1.3418,-.4081;1.1378,.8221,.4629;1.2051,-.0694,-1.6319;2.9971,-1.2986,.2428;3.78,-1.7542,-.7714;4.9858,-.4642,.648;.7915,-.3228,-.2986;1.4079,1.9075,-.4485;1.9657,1.1464,-1.6492;.1469,2.7151,-.7503;1.568,-1.535,.262;-.7188,-.5915,-.2809;-.5409,3.2545,.5067;-1.4888,-.6097,.8894;-1.3813,-.8384,-1.488;-1.8523,3.9784,.1922;-2.8634,-.8365,.8573;-2.7496,-1.074,-1.5467;3.7367,-.5262,1.0717;-3.4819,-1.0634,-.3653;4.9585,-1.2312,-.4797;2.1638,2.528,.0384;1.7869,1.6403,-2.6049;3.0311,.9244,-1.5366;-.5513,2.0833,-1.3108;.4247,3.5436,-1.4138;1.3657,-2.4054,-.3596;1.2498,-1.7344,1.2843;.1432,3.9329,1.031;-.7301,2.422,1.1898;-.7993,-.8284,-2.3994;-2.3239,4.3596,1.1018;-1.6888,4.8271,-.4798;-2.5637,3.3029,-.2934;-3.4367,-.8338,1.7738;-3.2407,-1.2576,-2.4931;3.3189,-.0388,1.9377;5.8274,-1.4144,-1.0931; 0.3910491 0.1549245 0.1391746 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= 1.02D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.74D-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= 1136 1136 1136 1136 1136 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.25038979039 -1817.31764753519 -0.067257744799 -1817.31737848908 0.000269046104 -1817.31818344605 -0.000804956970 -1817.31820998568 -0.000026539630 -1817.31821756351 -0.000007577826 -1817.31821865018 -0.000001086666 -1817.31821871256 -0.000000062385 -1817.31821872384 -0.000000011280 -1817.31821872515 -0.000000001309 -1817.31821872514 0.000000000009 -1817.31821872538 -0.000000000240 -1817.31821873 12 1.811080004004e+03 -8.650672700150e+03 2.834948749914e+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. 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1.67254 1.68292 1.69619 1.69910 1.70552 1.70935 1.71449 1.72314 1.72900 1.73825 1.75168 1.76068 1.76941 1.78072 1.78849 1.79261 1.79772 1.80095 1.81549 1.82611 1.84130 1.84741 1.85823 1.86629 1.87386 1.88916 1.89111 1.90050 1.91334 1.91592 1.92571 1.93067 1.93598 1.94023 1.94539 1.95316 1.96807 1.97163 1.97738 1.99110 2.00502 2.01419 2.02199 2.03628 2.04347 2.04753 2.05705 2.06521 2.07097 2.07828 2.09174 2.09386 2.09981 2.10618 2.11373 2.12160 2.12978 2.13505 2.14624 2.14744 2.15536 2.16696 2.18027 2.18690 2.19662 2.19850 2.20440 2.20989 2.21209 2.22068 2.23773 2.24025 2.25245 2.26261 2.26702 2.27497 2.28241 2.29828 2.30863 2.31236 2.32372 2.33617 2.34411 2.36002 2.36130 2.36859 2.37520 2.38220 2.38826 2.39879 2.41178 2.41908 2.42408 2.44496 2.45343 2.46463 2.47141 2.47767 2.49967 2.51935 2.52150 2.53479 2.54580 2.55920 2.57438 2.58328 2.59102 2.61577 2.63394 2.66008 2.66108 2.67992 2.69368 2.70003 2.72163 2.72818 2.73254 2.75266 2.76242 2.77744 2.78471 2.78637 2.79602 2.80192 2.81206 2.82390 2.82681 2.83445 2.84570 2.84921 2.86038 2.87098 2.87766 2.88396 2.88704 2.88901 2.89520 2.90882 2.91975 2.92917 2.93334 2.94468 2.95118 2.95311 2.96339 2.96610 2.96964 2.97707 2.98903 2.99746 3.00497 3.01388 3.02312 3.03770 3.03985 3.05834 3.06397 3.07774 3.08721 3.09007 3.09727 3.10010 3.11393 3.12439 3.14108 3.14240 3.15124 3.15814 3.16619 3.17216 3.17578 3.18310 3.18931 3.19580 3.20073 3.20616 3.21434 3.21870 3.22354 3.23593 3.24798 3.24927 3.25741 3.26737 3.27140 3.27960 3.29294 3.29816 3.30328 3.30949 3.31468 3.32383 3.33057 3.33535 3.35453 3.36427 3.37065 3.37606 3.37944 3.38422 3.39363 3.40422 3.40960 3.42417 3.42778 3.43529 3.44189 3.45625 3.45927 3.46748 3.47170 3.48702 3.50109 3.50827 3.51636 3.53133 3.53637 3.55616 3.56905 3.57418 3.59177 3.59653 3.60973 3.61279 3.62857 3.63391 3.64208 3.65313 3.65759 3.66456 3.68065 3.69180 3.70243 3.70672 3.72004 3.73550 3.74226 3.75991 3.76227 3.77825 3.79459 3.79783 3.82189 3.83135 3.84746 3.85339 3.87260 3.88422 3.89706 3.90455 3.90607 3.92213 3.93240 3.95521 3.96897 3.97749 3.98035 4.00691 4.01964 4.02663 4.04305 4.05295 4.06500 4.07179 4.07918 4.08790 4.09482 4.10164 4.11250 4.12804 4.13540 4.15134 4.16494 4.17276 4.18567 4.19755 4.20041 4.22177 4.22427 4.23073 4.23521 4.24374 4.25931 4.26835 4.27706 4.29208 4.30472 4.30816 4.31943 4.32676 4.33060 4.34941 4.35155 4.36425 4.36623 4.37781 4.38721 4.39412 4.40162 4.41434 4.41790 4.42703 4.42925 4.44764 4.45513 4.46840 4.47635 4.49117 4.49644 4.50845 4.51784 4.52623 4.53824 4.54162 4.55257 4.55977 4.57370 4.57557 4.58173 4.58772 4.59716 4.61037 4.63236 4.64483 4.65066 4.65912 4.67863 4.68990 4.70079 4.72504 4.74576 4.75664 4.76497 4.78369 4.79952 4.81418 4.83105 4.84730 4.86867 4.88518 4.89037 4.90721 4.92236 4.93493 4.95862 4.96275 4.99606 5.01801 5.04118 5.05849 5.11416 5.12020 5.13567 5.14720 5.19404 5.22492 5.23549 5.24214 5.25866 5.26432 5.28069 5.28267 5.30954 5.32446 5.33803 5.39765 5.41728 5.43340 5.44575 5.45643 5.49248 5.49696 5.51052 5.54035 5.55697 5.57235 5.59344 5.60445 5.64912 5.67426 5.70562 5.71336 5.72801 5.75755 5.76460 5.78819 5.79670 5.81018 5.81802 5.83496 5.85054 5.85481 5.86877 5.88584 5.88738 5.91731 5.93272 5.95961 5.99365 6.00087 6.03676 6.07728 6.11920 6.13325 6.18032 6.20253 6.25057 6.42010 6.46729 6.51725 6.54517 6.58196 6.67759 6.71689 7.08507 7.11218 7.14482 7.17250 7.17632 7.19269 7.19461 7.20114 7.25502 7.25908 7.25971 7.27706 7.28845 7.30637 7.33144 7.35259 7.36015 7.38014 7.38781 7.39101 7.40265 7.41418 7.41990 7.43345 7.44088 7.46021 7.46622 7.50566 7.54625 7.57004 7.58364 7.60600 7.61379 7.63327 7.68955 7.70927 7.72577 7.74686 7.79407 7.81716 7.82736 7.83873 7.84033 7.86584 7.87643 7.89841 7.93386 7.95267 7.95952 7.96264 7.97747 8.00903 8.03157 8.04471 8.12431 8.13079 8.14726 8.18104 8.24275 8.25756 8.26907 8.28484 8.30712 8.34256 8.38600 8.40677 8.41760 8.45419 8.52156 8.67433 8.70248 8.75414 8.79916 8.87603 9.34672 10.03016 10.11306 10.19947 10.45259 10.50530 10.53667 10.56099 10.58739 10.67407 10.70977 10.79630 10.91990 10.99193 11.09284 11.29193 11.48920 12.28818 14.51960 14.54375 14.55734 14.60630 14.63574 14.71654 14.93621 14.96185 15.03435 15.28862 23.98617 24.27322 24.38331 24.41053 24.44526 24.50458 24.51528 24.55193 24.90472 24.93534 24.98607 25.14636 25.31934 25.38153 25.75913 26.04394 26.33051 27.09893 27.29583 28.13693 28.53015 36.17758 36.22595 36.34047 50.36294 50.41451 216.03702 216.14305 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.713721 -0.315107 -0.533737 -0.722708 -0.274532 -0.611185 -0.875353 1.112570 0.391179 -0.253534 -0.452184 -0.180137 0.444227 -0.283228 0.928877 -0.206900 -0.623668 -1.094270 -0.603821 0.388926 1.167096 0.474914 0.125694 0.153013 0.175285 0.168805 0.138344 0.174147 0.198497 0.138638 0.226857 0.173217 0.140794 0.144333 0.160213 0.156848 0.153345 0.227404 0.180859 -0.00000 -2.0236 1.6969 -0.9497 2.8064 -165.1997 -141.6715 -141.1312 3.9947 -2.7120 -3.8133 -15.8656 7.6626 8.2029 3.9947 -2.7120 -3.8133 -67.3397 18.3509 0.4089 6.0006 8.8929 -28.4115 -8.6039 3.3466 2.6135 -11.4966 -7696.9170 -2492.9416 -1248.6361 -37.0909 -292.5164 60.3369 -18.4890 25.4800 -1.3405 -1645.3809 -1370.1750 -629.1083 0.8401 2.4839 38.6189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-COPERNICIO PAULAPLA 2021-09-02T00:00:00.000 0 Single Point propiconazole_RR CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3182187 RMSD=9.227e-09 Dipole=-0.7936144,-0.6144523,-0.4601555 Quadrupole=3.3366228,-9.4430627,6.10644,-6.2439004,1.8552465,-3.7540241 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.049411727 -0.9317573447 2.4339641836 0 0.1836348531 -5.3292306963 -0.6559927631 0 -0.632463263 1.2934836678 0.4652422753 0 0.3999150057 1.2620892281 -1.5646451345 0 1.8460820115 2.6569377235 0.4846763693 0 2.529264791 3.3682106144 -0.451523428 0 1.4282398414 4.7584212708 0.9583928811 0 0.4635342662 0.7425731314 -0.2459372602 0 -1.5675254196 1.8340626516 -0.4914413129 0 -0.6213053826 2.2681019213 -1.6087875988 0 -2.6018194196 0.7933088419 -0.9163724886 0 1.7703295335 1.2112133356 0.4318031145 0 0.4019860787 -0.7892332523 -0.303309582 0 -3.363739754 0.1817182964 0.2624075153 0 0.1721174354 -1.5978341334 0.8175418251 0 0.5874095423 -1.4332851571 -1.5311849713 0 -4.3263280511 -0.9256314532 -0.1731948431 0 0.1022754346 -2.9859299938 0.7163149123 0 0.529370799 -2.8159610658 -1.6579779695 0 1.1920623977 3.5075111553 1.3089529112 0 0.2786056243 -3.5820833262 -0.5255883907 0 2.2501805453 4.6174412525 -0.1210492605 0 -2.0457137477 2.6832145631 0.0021779809 0 -1.0724965739 2.2447692911 -2.6013116253 0 -0.185806229 3.253727394 -1.4190817774 0 -2.0950557914 0.0012966288 -1.4792047016 0 -3.3025142764 1.2742515635 -1.6103228208 0 2.6196487785 0.8539012261 -0.1477040577 0 1.8237845232 0.8107972924 1.4432102765 0 -3.9163043393 0.9717665393 0.7854763191 0 -2.6416408676 -0.2145984597 0.981395689 0 0.7668354448 -0.8217050302 -2.4048572636 0 -4.8632233521 -1.3446983985 0.6818942273 0 -5.0704339901 -0.5513719416 -0.8836899208 0 -3.7851679283 -1.7435352358 -0.6595366566 0 -0.0880116784 -3.5864885392 1.5948023283 0 0.6711403196 -3.2911597165 -2.6196303602 0 0.5662258232 3.1659492384 2.1175453727 0 2.6576978819 5.4532159711 -0.6689882974