Gaussian 16 GINC-CIBELES2-321 PAULAPLA Optimization simeconazole CONF24 gas EM64L-G16RevC.01 28-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 78 78 568 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C14H20FN3OSi)] C1[X(C14H20FN3OSi)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 273.2532031999998 0 1 AuxInfo=1/0/N:10,11,12,14,15,16,17,9,7,20,18,13,19,8,2,6,5,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:40SiFONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s3s7;s4s8;s1;s1;s1;s8;s13;s13;s14;s15;s4s6;s2s16s17;s5s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2589932/Gau-17183.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2589932/" chk=/home/paulapla/almacen/ADAMA/censo_results/simeconazole/gas/CONF24/opt-b3ly #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 simeconazole CONF24 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 40 28 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 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 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 1.0078250 1.0078250 1.0078250 0 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -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 1 1 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 20 7 10 11 12 19 8 34 5 9 18 20 18 20 8 21 22 9 13 23 24 25 26 27 28 29 30 31 32 33 14 15 16 35 17 36 19 37 19 38 39 40 1.9081 1.8817 1.8853 1.8896 1.3373 1.4012 0.9688 1.337 1.445 1.3371 1.3133 1.3104 1.3444 1.5357 1.0964 1.0961 1.5484 1.5197 1.0896 1.092 1.0904 1.089 1.0917 1.0902 1.091 1.0921 1.0914 1.0913 1.0915 1.3903 1.3929 1.3879 1.0797 1.3843 1.0834 1.3792 1.0818 1.3815 1.0816 1.0792 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 10 10 11 8 5 5 9 4 18 1 1 1 8 8 21 3 3 3 7 7 9 4 4 4 8 8 23 1 1 1 25 25 26 1 1 1 28 28 29 1 1 1 31 31 32 8 8 14 13 13 16 13 13 17 14 14 19 15 15 19 4 4 6 2 2 16 5 5 6 1 1 1 1 1 1 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 11 12 11 12 12 34 9 18 18 20 20 8 21 22 21 22 22 7 9 13 9 13 13 8 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 14 15 15 16 35 35 17 36 36 19 37 37 19 38 38 6 39 39 16 17 17 6 40 40 112.4813 112.3202 104.8139 109.5225 109.027 108.4665 108.3028 120.9319 109.2142 129.8016 103.0576 102.7249 117.5831 106.3555 107.3097 109.2287 110.5381 105.0424 110.7539 109.2465 107.5846 111.4601 110.8836 106.7534 112.5934 106.9764 109.3103 110.8616 109.1648 107.8023 111.8599 111.8204 110.2691 107.3074 107.5088 107.8767 112.5262 112.0522 109.9883 107.3925 107.4285 107.1965 111.725 111.2157 111.9438 107.1989 107.3288 107.1629 121.2812 120.4959 118.2215 121.0198 119.8751 119.1033 121.5638 120.4186 118.0107 119.1157 120.7536 120.1306 118.6337 121.0877 120.2768 110.4705 123.0878 126.4407 119.3952 119.1645 121.4402 114.5309 121.9076 123.5614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 10 10 10 11 11 11 34 34 34 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 1 1 1 21 21 21 22 22 22 3 3 3 7 7 7 13 13 13 3 3 7 7 9 9 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 21 22 8 21 22 8 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 7 9 13 20 20 8 23 24 8 23 24 6 39 6 39 6 40 4 39 5 40 3 9 13 3 9 13 3 9 13 4 23 24 4 23 24 4 23 24 14 15 14 15 14 15 16 35 16 35 17 36 17 36 19 37 19 37 19 38 19 38 2 17 2 17 2 16 2 16 52.7908 -69.9308 178.0591 -71.3238 165.9547 53.9446 171.1114 48.3898 -63.6203 52.25 -68.1419 171.835 177.8989 57.507 -62.5161 -63.5616 176.0465 56.0235 69.5559 -51.586 -170.715 -56.1855 -177.3273 63.5437 -175.0723 63.7858 -55.3432 -61.3859 178.8709 59.0253 59.2507 -60.4925 179.662 178.4496 58.7064 -61.1392 -73.5585 49.5829 165.1099 -177.8008 -0.1856 53.7071 175.7343 -67.7983 -123.3613 -1.3341 115.1332 0.4132 -179.9312 177.7505 -2.5939 -0.0963 -179.9645 -0.4378 179.9209 0.3352 -179.799 -59.9435 178.2043 59.4218 61.3013 -60.5509 -179.3335 176.4013 54.5491 -64.2335 -68.1883 172.0088 53.3999 54.5323 -65.2706 176.1205 175.7533 55.9504 -62.6585 -2.6504 176.9078 -123.9007 55.6575 114.5126 -65.9292 178.7302 -0.7845 -0.8378 179.6476 -179.0736 -0.047 0.4978 179.5245 0.5501 -179.5361 -179.9316 -0.0178 0.1251 179.6435 -178.9242 0.5942 -179.9705 0.1006 0.1152 -179.8137 179.6388 -0.4321 0.1165 -179.9545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 588 A 568 A 894 588 1756.1407494149 40 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= 568 RedAO= T EigKep= 1.19D-06 NBF= 568 NBsUse= 567 1.00D-06 EigRej= 7.03D-07 NBFU= 567 Berny optimization. local minimum Step number 21 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00119 0.00336 0.00512 0.00674 0.00828 0.00906 0.00980 0.01561 0.01604 0.02036 0.02213 0.02234 0.02247 0.02277 0.02302 0.02316 0.02332 0.02353 0.02528 0.02620 0.02685 0.03614 0.04073 0.04814 0.04861 0.04988 0.05285 0.05460 0.05642 0.05738 0.05817 0.05865 0.05897 0.05949 0.05977 0.06034 0.07430 0.08564 0.09245 0.09595 0.12530 0.13033 0.14011 0.14788 0.14981 0.15594 0.15823 0.15938 0.15996 0.15999 0.16000 0.16000 0.16001 0.16003 0.16008 0.16008 0.16022 0.16043 0.16209 0.16568 0.18512 0.19588 0.19822 0.20162 0.20484 0.20803 0.21968 0.22913 0.23377 0.23751 0.24532 0.24989 0.25799 0.26598 0.27350 0.29261 0.32472 0.33999 0.34095 0.34355 0.34499 0.34551 0.34591 0.34627 0.34645 0.34669 0.34686 0.34750 0.34838 0.34950 0.35155 0.35764 0.35803 0.35848 0.36000 0.36107 0.36248 0.37881 0.40676 0.41855 0.43397 0.44096 0.47483 0.48191 0.48865 0.49474 0.50158 0.52887 0.53962 0.56269 0.58563 0.62560 0.66753 -8.64147896e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 3.61156 3.55870 3.56079 3.57215 2.56260 2.69820 1.83609 2.56922 2.75446 2.54808 2.50453 2.49987 2.56529 2.91593 2.07255 2.07013 2.94351 2.89124 2.05988 2.06316 2.06865 2.06381 2.06860 2.06390 2.06646 2.06903 2.06865 2.06835 2.06873 2.64008 2.64467 2.63420 2.04271 2.63073 2.04820 2.61566 2.04630 2.61898 2.04597 2.03941 2.03924 1.91954 1.96340 1.83769 1.92174 1.91210 1.90726 1.88381 2.10777 1.90396 2.26791 1.79496 1.79466 2.05877 1.84253 1.88960 1.89263 1.92412 1.84299 1.92157 1.89380 1.87685 1.94446 1.96391 1.86014 1.96445 1.86929 1.90165 1.93027 1.89520 1.90202 1.94078 1.92434 1.93785 1.88333 1.88032 1.89546 1.94537 1.94996 1.91919 1.87643 1.88601 1.88449 1.94461 1.93613 1.94437 1.87730 1.88073 1.87764 2.10607 2.10834 2.06863 2.11161 2.07730 2.09416 2.11686 2.10131 2.06496 2.07232 2.12150 2.08936 2.06691 2.12516 2.09111 1.92992 2.14458 2.20867 2.07897 2.07427 2.12995 2.00121 2.12495 2.15702 1.25009 -0.86713 -2.83406 -0.89888 -3.01611 1.30015 -2.97454 1.19143 -0.77551 0.95480 -1.13344 3.04821 3.12803 1.03978 -1.06175 -1.05713 3.13781 1.03627 1.17973 -0.92006 -3.01229 -0.96801 -3.06781 1.12315 -3.06896 1.11443 -0.97779 -0.99548 -3.08648 1.10545 1.06809 -1.02291 -3.11417 -3.10826 1.08393 -1.00733 -1.31959 0.81261 2.81831 -3.06778 -0.00800 0.97998 3.10506 -1.12319 -2.06072 0.06436 2.11929 0.01228 -3.13552 3.06216 -0.08564 0.00141 -3.13677 -0.01061 3.13747 0.00567 -3.13941 -0.90143 -3.00337 1.19190 1.18985 -0.91209 -3.00001 -3.08356 1.09768 -0.99024 -1.18197 3.01113 0.92492 0.93623 -1.15385 3.04312 3.08464 0.99456 -1.09166 -0.16137 2.99868 -2.28039 0.87966 1.86658 -1.25656 -3.13857 0.01948 -0.01502 -3.14015 3.13534 -0.01847 0.01181 3.14119 0.00745 -3.13077 3.13242 -0.00580 -0.00108 3.13502 -3.13071 0.00540 -3.13867 0.00379 -0.00039 -3.14112 3.13554 -0.00691 -0.00067 3.14006 -0.00000 0.00001 0.00001 0.00000 0.00005 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 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0.00007 -0.00030 -0.00006 0.00004 -0.00009 0.00017 -0.00008 -0.00020 -0.00007 -0.00012 -0.00009 0.00003 -0.00001 -0.00021 -0.00008 -0.00013 -0.00002 -0.00005 -0.00010 -0.00006 -0.00009 -0.00014 0.00002 -0.00002 -0.00007 0.00005 0.00006 -0.00003 -0.00002 -0.00007 -0.00006 -0.00005 -0.00003 -0.00006 -0.00004 0.00004 0.00003 0.00005 0.00004 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00000 -0.00003 0.00000 -0.00003 -0.00002 0.00003 0.00002 0.00001 0.00003 -0.00008 0.00001 -0.00005 0.00005 0.00001 -0.00000 -0.00004 -0.00002 0.00008 -0.00001 -0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00004 0.00009 0.00008 -0.00004 -0.00004 -0.00005 0.00005 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00018 0.00005 0.00020 -0.00002 -0.00007 0.00006 -0.00004 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00003 -0.00002 -0.00005 0.00001 -0.00000 0.00010 0.00002 0.00005 -0.00014 0.00005 0.00001 0.00002 0.00015 -0.00001 -0.00019 0.00003 0.00004 -0.00002 -0.00009 0.00006 -0.00003 0.00004 -0.00001 0.00004 -0.00005 0.00006 -0.00001 0.00002 -0.00004 0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00005 -0.00005 -0.00001 -0.00005 0.00006 -0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00028 0.00039 0.00021 0.00029 0.00040 0.00022 0.00025 0.00037 0.00018 -0.00018 -0.00028 -0.00025 -0.00012 -0.00022 -0.00018 -0.00023 -0.00034 -0.00030 -0.00017 -0.00031 -0.00016 -0.00016 -0.00030 -0.00015 -0.00006 -0.00020 -0.00004 -0.00001 -0.00004 -0.00011 -0.00003 -0.00006 -0.00012 -0.00013 -0.00016 -0.00023 -0.00004 -0.00009 -0.00005 0.00045 0.00014 0.00011 0.00008 0.00017 0.00049 0.00047 0.00055 -0.00019 -0.00009 -0.00054 -0.00044 -0.00005 -0.00004 0.00015 0.00004 -0.00006 -0.00007 -0.00007 -0.00004 -0.00006 -0.00015 -0.00012 -0.00014 -0.00013 -0.00010 -0.00011 0.00004 0.00008 -0.00005 -0.00002 0.00002 -0.00011 -0.00000 0.00004 -0.00009 -0.00012 -0.00008 -0.00010 -0.00006 -0.00009 -0.00005 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 3.61154 3.55873 3.56081 3.57215 2.56263 2.69812 1.83610 2.56917 2.75451 2.54809 2.50453 2.49983 2.56527 2.91601 2.07253 2.07011 2.94354 2.89127 2.05986 2.06314 2.06864 2.06380 2.06860 2.06388 2.06646 2.06903 2.06864 2.06833 2.06872 2.64009 2.64467 2.63418 2.04270 2.63072 2.04819 2.61564 2.04630 2.61896 2.04597 2.03941 2.03924 1.91951 1.96349 1.83777 1.92170 1.91206 1.90721 1.88386 2.10775 1.90397 2.26789 1.79496 1.79467 2.05859 1.84258 1.88980 1.89260 1.92404 1.84305 1.92153 1.89381 1.87687 1.94444 1.96393 1.86016 1.96441 1.86927 1.90160 1.93028 1.89519 1.90212 1.94080 1.92439 1.93770 1.88338 1.88033 1.89548 1.94552 1.94995 1.91900 1.87646 1.88605 1.88447 1.94451 1.93619 1.94434 1.87734 1.88072 1.87767 2.10602 2.10840 2.06863 2.11162 2.07726 2.09419 2.11685 2.10132 2.06495 2.07229 2.12154 2.08935 2.06690 2.12521 2.09106 1.92990 2.14453 2.20873 2.07896 2.07425 2.12998 2.00120 2.12494 2.15704 1.25037 -0.86674 -2.83386 -0.89860 -3.01571 1.30036 -2.97428 1.19179 -0.77532 0.95462 -1.13372 3.04796 3.12791 1.03956 -1.06194 -1.05736 3.13747 1.03597 1.17956 -0.92038 -3.01244 -0.96818 -3.06811 1.12301 -3.06902 1.11423 -0.97783 -0.99549 -3.08651 1.10534 1.06806 -1.02296 -3.11429 -3.10839 1.08377 -1.00756 -1.31963 0.81253 2.81825 -3.06733 -0.00785 0.98009 3.10514 -1.12303 -2.06023 0.06482 2.11984 0.01208 -3.13561 3.06162 -0.08608 0.00136 -3.13681 -0.01046 3.13751 0.00561 -3.13948 -0.90150 -3.00341 1.19184 1.18970 -0.91221 -3.00015 -3.08369 1.09759 -0.99035 -1.18193 3.01121 0.92487 0.93621 -1.15384 3.04301 3.08464 0.99460 -1.09174 -0.16149 2.99859 -2.28049 0.87960 1.86649 -1.25661 -3.13855 0.01951 -0.01503 -3.14016 3.13532 -0.01848 0.01183 3.14121 0.00745 -3.13076 3.13242 -0.00579 -0.00109 3.13502 -3.13073 0.00539 -3.13867 0.00379 -0.00039 -3.14112 3.13554 -0.00691 -0.00069 3.14004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000007 0.001201 0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.064581e-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 1 1 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 20 7 10 11 12 19 8 34 5 9 18 20 18 20 8 21 22 9 13 23 24 25 26 27 28 29 30 31 32 33 14 15 16 35 17 36 19 37 19 38 39 40 1.9112 1.8832 1.8843 1.8903 1.3561 1.4278 0.9716 1.3596 1.4576 1.3484 1.3253 1.3229 1.3575 1.543 1.0967 1.0955 1.5576 1.53 1.09 1.0918 1.0947 1.0921 1.0947 1.0922 1.0935 1.0949 1.0947 1.0945 1.0947 1.3971 1.3995 1.394 1.081 1.3921 1.0839 1.3841 1.0829 1.3859 1.0827 1.0792 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 10 10 11 8 5 5 9 4 18 1 1 1 8 8 21 3 3 3 7 7 9 4 4 4 8 8 23 1 1 1 25 25 26 1 1 1 28 28 29 1 1 1 31 31 32 8 8 14 13 13 16 13 13 17 14 14 19 15 15 19 4 4 6 2 2 16 5 5 6 1 1 1 1 1 1 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 11 12 11 12 12 34 9 18 18 20 20 8 21 22 21 22 22 7 9 13 9 13 13 8 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 14 15 15 16 35 35 17 36 36 19 37 37 19 38 38 6 39 39 16 17 17 6 40 40 109.9818 112.4947 105.2922 110.1075 109.5554 109.2779 107.9344 120.7662 109.0889 129.9416 102.8437 102.8263 117.959 105.5694 108.266 108.4397 110.2437 105.5954 110.0981 108.5069 107.5356 111.4095 112.5237 106.5784 112.5544 107.1024 108.9567 110.5962 108.5867 108.9779 111.1983 110.2567 111.0304 107.9069 107.7346 108.6017 111.4612 111.7243 109.9617 107.5114 108.0606 107.9734 111.4177 110.9323 111.404 107.5614 107.7581 107.5808 120.6687 120.7991 118.524 120.9861 119.0208 119.9864 121.2869 120.396 118.3134 118.735 121.5533 119.7114 118.4252 121.7625 119.8116 110.576 122.8753 126.5476 119.116 118.8469 122.0371 114.6606 121.7507 123.5884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 10 10 10 11 11 11 34 34 34 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 1 1 1 21 21 21 22 22 22 3 3 3 7 7 7 13 13 13 3 3 7 7 9 9 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 8 21 22 8 21 22 8 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 7 9 13 20 20 8 23 24 8 23 24 6 39 6 39 6 40 4 39 5 40 3 9 13 3 9 13 3 9 13 4 23 24 4 23 24 4 23 24 14 15 14 15 14 15 16 35 16 35 17 36 17 36 19 37 19 37 19 38 19 38 2 17 2 17 2 16 2 71.625 -49.683 -162.3799 -51.5022 -172.8102 74.4929 -170.4283 68.2637 -44.4332 54.7061 -64.9413 174.6495 179.2227 59.5753 -60.8339 -60.5693 179.7833 59.3741 67.5937 -52.7157 -172.5912 -55.4632 -175.7726 64.3519 -175.8386 63.852 -56.0235 -57.037 -176.8421 63.3374 61.1969 -58.6082 -178.4288 -178.0903 62.1046 -57.7159 -75.607 46.5593 161.4772 -175.771 -0.4582 56.149 177.9066 -64.3543 -118.0704 3.6873 121.4264 0.7034 -179.6523 175.4488 -4.9068 0.0808 -179.7235 -0.6079 179.7638 0.3249 -179.8748 -51.6479 -172.0804 68.2906 68.1734 -52.259 -171.888 -176.6749 62.8926 -56.7363 -67.7219 172.5253 52.994 53.6419 -66.111 174.3577 176.7369 56.9841 -62.5472 -9.2459 171.8115 -130.6567 50.4007 106.947 -71.9955 -179.827 1.1162 -0.8608 -179.9176 179.6417 -1.0584 0.6768 179.9768 0.4268 -179.3799 179.4746 -0.3322 -0.0621 179.6233 -179.3762 0.3092 -179.8327 0.2169 -0.0224 -179.9728 179.6533 -0.3961 -0.0384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0440008795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.2532031999998 AuxInfo=1/0/N:10,11,12,14,15,16,17,9,7,20,18,13,19,8,2,6,5,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:40SiFONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s3s7;s4s8;s1;s1;s1;s8;s13;s13;s14;s15;s4s6;s2s16s17;s5s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.378333 0.000000 3.295292 6.208802 0.000000 4.779856 7.697002 2.966416 0.000000 4.960898 8.434197 2.822145 1.336990 0.000000 6.120863 9.794375 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4.961699 5.715046 5.976508 6.444706 3.021814 4.460943 5.566468 3.082639 3.078259 0.000000 3.497654 4.134768 2.386611 3.797742 4.442872 5.893772 2.555487 1.529977 2.475281 4.579187 3.335860 5.009505 0.000000 4.233012 3.627703 2.685484 4.751888 5.150630 6.904118 3.706362 2.544243 3.455228 4.963138 3.653486 5.933047 1.397068 0.000000 3.997924 3.622624 3.701855 4.459585 5.376217 6.423713 3.056896 2.547968 3.131433 5.464339 3.636347 5.109962 1.399499 2.403688 0.000000 5.211197 2.362498 4.075009 6.005515 6.500891 8.177020 4.860129 3.832347 4.624691 6.072459 4.191859 6.787734 2.429020 1.393959 2.783294 0.000000 5.023386 2.360753 4.812223 5.774074 6.681525 7.770952 4.382490 3.835794 4.385467 6.493906 4.181432 6.078195 2.433139 2.789892 1.392120 2.423177 0.000000 5.410261 8.667860 4.243641 1.348386 2.205821 1.322875 3.642318 3.614998 2.542902 5.939321 6.780461 6.009356 4.850041 5.945558 5.241824 7.139164 6.558499 0.000000 5.526172 1.356069 4.931441 6.411727 7.137522 8.531114 5.106209 4.308674 4.977332 6.731757 4.410981 6.828461 2.778714 2.390435 2.386528 1.384146 1.385906 7.377069 0.000000 5.602034 9.679165 4.075269 2.099063 1.325341 1.357494 4.243939 4.156729 3.496488 5.431430 7.144698 6.380251 5.621527 6.431133 6.423273 7.776908 7.769167 2.095258 8.339170 0.000000 2.445516 7.466703 2.740491 2.528710 2.835884 3.528502 1.096744 2.157410 2.717132 3.153721 4.044846 3.213423 3.481664 4.585371 4.041255 5.825139 5.404486 3.004179 6.138884 3.371393 0.000000 2.482935 6.269381 3.380426 3.320014 4.127558 4.645045 1.095467 2.179634 2.829221 4.015276 3.463783 3.045864 2.784098 4.108024 2.750910 5.072226 4.044458 3.717792 5.020130 4.787502 1.746109 0.000000 4.708397 6.088926 3.368505 2.060895 3.316873 3.917398 2.861718 2.192942 1.090043 5.752572 5.395834 5.691092 2.685898 3.841576 2.817566 4.799951 4.019892 2.644689 4.847504 4.144921 3.119119 2.695123 0.000000 5.118552 6.140222 2.604157 2.085787 2.770477 4.199940 3.491250 2.168481 1.091779 5.680995 5.699513 6.511763 2.703290 3.290452 3.496331 4.388813 4.545395 3.227922 4.893142 3.915759 3.696184 3.832668 1.776011 0.000000 2.497114 8.761321 3.551288 4.868660 4.344975 5.493020 3.278203 4.044642 5.107502 1.094684 4.043543 3.302447 5.130173 5.651745 6.019327 6.863391 7.173037 5.505188 7.515319 4.767807 2.942977 4.187521 5.813855 5.768714 0.000000 2.482593 7.574497 2.689183 5.026559 4.540153 6.234623 3.348219 3.539796 4.847826 1.092123 3.287452 4.030891 4.276571 4.403276 5.365537 5.541374 6.340930 6.005977 6.388447 5.367422 3.484336 4.366492 5.654047 5.260325 1.768120 0.000000 2.494836 8.420033 4.280038 6.239171 5.846860 7.148065 4.062500 4.781827 6.140826 1.094656 3.310792 3.289873 5.428823 5.700112 6.238304 6.678537 7.149543 6.991988 7.320294 6.443075 4.153328 4.868175 6.782956 6.735236 1.768229 1.775866 0.000000 2.499856 4.884632 3.462955 5.891407 6.081404 7.652348 3.445799 3.453887 4.976750 3.273338 1.092171 4.036200 2.966385 2.889436 3.542514 3.403766 3.981991 6.903104 3.896230 7.150977 4.357880 3.920196 5.359111 5.344916 4.284349 3.099281 3.570048 0.000000 2.504337 4.771638 4.392865 6.094381 6.589576 7.727157 3.331449 3.798092 5.161246 4.045380 1.093526 3.332334 3.213537 3.682774 3.081156 3.993127 3.446988 6.854186 3.866962 7.524990 4.329942 3.300639 5.203954 5.749967 4.909660 4.277274 4.329945 1.762773 0.000000 2.481521 6.048360 4.804042 6.915684 7.096494 8.377333 4.088597 4.677889 6.194258 3.324556 1.094883 3.239946 4.414483 4.603993 4.672712 5.012604 5.080970 7.725873 5.220552 7.974526 4.868119 4.388676 6.469774 6.762476 4.323358 3.635963 3.176817 1.770045 1.770161 0.000000 2.506553 8.753846 5.179443 5.473972 5.662028 5.839158 3.193674 4.707860 5.603672 3.312638 4.038039 1.094681 5.524353 6.537979 5.688107 7.516537 6.786149 5.578952 7.601376 5.847755 3.007834 3.241277 5.747155 6.603735 3.160136 4.311130 3.611491 4.907450 4.326770 4.260921 0.000000 2.499912 8.423224 5.688185 6.716280 6.867636 7.410777 3.995664 5.350099 6.557005 3.283605 3.307134 1.094524 5.804080 6.575488 5.931709 7.348077 6.776407 7.048824 7.417323 7.264317 4.195881 4.096316 6.731025 7.457596 3.590959 4.284919 3.115706 4.293018 3.671631 3.093449 1.766166 0.000000 2.506399 7.578314 5.429759 5.946197 6.433240 6.735542 3.249098 4.667617 5.666983 4.041175 3.277963 1.094724 5.005785 6.030775 4.802265 6.745504 5.667500 6.145575 6.564241 6.851564 3.597984 2.897167 5.584455 6.640852 4.314470 4.896540 4.292437 4.302457 3.161416 3.508741 1.768546 1.766419 0.000000 3.644966 7.161997 0.971616 2.519735 2.014778 4.124973 2.717275 1.958852 2.468471 3.409533 4.642542 5.214713 3.213664 3.605486 4.451231 4.997165 5.642900 3.750281 5.838433 3.218438 2.621748 3.692798 3.512039 2.673821 3.382552 2.876923 4.458050 4.313700 5.181950 5.500860 5.233226 5.966323 5.764479 0.000000 4.381303 4.506495 2.278506 4.750832 4.864551 6.846688 3.968682 2.727272 3.644632 4.684263 3.983685 6.213741 2.141379 1.080953 3.381847 2.148899 3.870820 6.044017 3.373486 6.175679 4.688229 4.605278 4.288039 3.347361 5.336726 3.929739 5.419129 3.095070 4.283013 4.849572 6.748453 6.802167 6.488866 3.138912 0.000000 3.987403 4.488504 4.113333 4.239497 5.304448 5.978737 2.841831 2.757588 3.102668 5.609097 3.966095 4.751950 2.160635 3.393273 1.083862 3.866980 2.131678 4.767006 3.362393 6.184307 3.716309 2.179871 2.520969 3.718474 6.030949 5.691358 6.405117 4.139845 3.338036 4.973597 5.218469 5.664905 4.304136 4.710796 4.286789 0.000000 5.983285 2.592208 4.700250 6.836798 7.204015 9.015082 5.786082 4.709876 5.497013 6.631729 4.846845 7.623464 3.417289 2.166904 3.865954 1.082856 3.395453 8.030872 2.138732 8.510959 6.717723 6.087389 5.761756 5.131304 7.466749 5.986621 7.154636 3.930597 4.757868 5.534313 8.378955 8.098588 7.646131 5.601593 2.500904 4.949496 0.000000 5.692726 2.590362 5.800170 6.474465 7.488855 8.356412 5.068081 4.714084 5.138511 7.301945 4.831210 6.481752 3.421906 3.872388 2.167257 3.395710 1.082682 7.102720 2.141233 8.497419 6.065196 4.530210 4.588187 5.365307 7.963224 7.252194 7.916845 4.794291 3.933609 5.643661 7.195544 7.165546 5.904163 6.594497 4.953323 2.476347 4.274382 0.000000 5.770603 8.567859 4.908806 2.136030 3.234204 2.148256 3.947305 4.012790 2.879030 6.578405 7.031331 6.186417 5.027478 6.229857 5.129441 7.298929 6.376186 1.079209 7.337338 3.152394 3.470944 3.714162 2.542479 3.604007 6.219346 6.721477 7.607031 7.231827 6.940178 7.994735 5.788169 7.264160 6.133530 4.572586 6.499890 4.491488 8.253054 6.770403 0.000000 6.161101 10.555899 4.673673 3.138747 2.103865 2.151309 5.035161 4.993238 4.479710 5.680349 7.761548 6.906349 6.479028 7.182564 7.370997 8.554665 8.713566 3.137693 9.212378 1.079122 4.111292 5.672242 5.196444 4.813943 4.893316 5.595598 6.613170 7.749143 8.249869 8.511828 6.304509 7.696954 7.493057 3.736279 6.803976 7.176902 9.221963 9.479725 4.165673 0.000000 C14H20FN3OSi 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 0 273.2532031999998 AuxInfo=1/0/N:10,11,12,14,15,16,17,9,7,20,18,13,19,8,2,6,5,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:40SiFONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s3s7;s4s8;s1;s1;s1;s8;s13;s13;s14;s15;s4s6;s2s16s17;s5s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4177559 0.2103703 0.1645373 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= 585 585 585 585 585 MxSgAt= 40 MxSgA2= 40. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1743.6474284462 40 40 40 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 -0.0434231541 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1746.1923559671 40 40 40 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 -0.0440016456 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1745.3226255127 40 40 40 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 -0.0438939870 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1745.2237566900 40 40 40 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 -0.0436772235 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1746.3395464218 40 40 40 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 -0.0438138640 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1745.6639849255 40 40 40 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 -0.0437312835 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1745.1925768197 40 40 40 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 -0.0436505060 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1744.9246887781 40 40 40 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 -0.0435943937 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1744.5270114226 40 40 40 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 -0.0435298959 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1744.2674575644 40 40 40 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 -0.0434880594 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1744.3391020623 40 40 40 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 -0.0434970795 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1743.9823120620 40 40 40 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 -0.0434265321 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1744.1478958423 40 40 40 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 -0.0434642274 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1743.8867977411 40 40 40 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 -0.0434249703 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1743.5317740557 40 40 40 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 -0.0433619443 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1743.4527174631 40 40 40 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 -0.0433484308 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1743.4921967043 40 40 40 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 -0.0433592562 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1743.5491826830 40 40 40 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 -0.0433623141 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1743.5369094681 40 40 40 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 -0.0433599356 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1743.6129865106 40 40 40 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 -0.0433654919 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= 568 RedAO= T EigKep= 1.24D-06 NBF= 568 NBsUse= 567 1.00D-06 EigRej= 8.03D-07 NBFU= 567 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= 585 584 585 585 585 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1174.04309074746 -1174.30035084868 -0.257260101218 -1174.63876119093 -0.338410342252 -1174.67286658599 -0.034105395057 -1174.68713784279 -0.014271256800 -1174.68799300631 -0.000855163518 -1174.68807207357 -0.000079067261 -1174.68808204380 -0.000009970229 -1174.68808260257 -0.000000558774 -1174.68808268832 -0.000000085750 -1174.68808269199 -0.000000003666 -1174.68808269315 -0.000000001160 -1174.68808269319 -0.000000000040 -1174.68808269320 -0.000000000016 -1174.68808269314 0.000000000067 -1174.68808269 15 1.171014291517e+03 -6.267064017945e+03 2.165264895200e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830447675 LenY= 2830101343 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. -1.87269612e-02 -1.81079833e-01 -5.54432130e-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 40 14 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003230078 0.001248167 -0.000224779 -0.000111077 -0.013528331 -0.003228969 -0.000815736 0.000869231 0.013853575 0.001521728 -0.010144653 -0.006022049 -0.003483757 -0.005345698 0.018341021 0.001325223 0.014643673 -0.005270922 -0.004473882 0.003064010 -0.001474592 0.001189428 -0.002838142 -0.010193373 0.004346955 -0.005204155 -0.003648805 0.000231145 -0.000409302 -0.000033332 0.000256738 -0.000723104 0.000144328 -0.000054965 -0.000090464 0.000040681 0.000787065 -0.000685950 -0.000112758 0.000215030 0.000797494 0.005157994 0.000265011 0.003223765 -0.004542321 0.000162314 -0.003526725 0.004313790 -0.000050710 -0.001178497 -0.005402469 0.002745543 -0.003270695 -0.016581313 0.000004966 0.007854226 0.001812429 -0.001446348 0.013617865 0.010837751 0.000926098 -0.000052863 0.001277226 0.000060105 -0.000751340 -0.000283974 -0.000638906 0.000211688 -0.000406132 -0.000546164 -0.000111635 0.001740009 0.000947130 0.002122935 0.000241295 0.002118831 -0.001081490 0.000003942 -0.002572479 -0.000488616 -0.000342520 0.001521463 -0.000525237 0.000880614 0.000752258 0.000651311 -0.001932677 -0.002132442 0.000330075 0.000794098 0.000933897 0.001772893 0.001221406 -0.001907758 -0.001199180 0.000782973 0.000800578 -0.000368843 -0.002256666 0.000965350 0.001790682 0.000620607 -0.000203674 0.001854342 0.000421129 -0.000185370 0.000519339 -0.000287337 -0.000017566 -0.001492017 -0.000153688 -0.000054453 -0.001368610 -0.000513788 -0.000070334 -0.000467704 -0.000139668 -0.000081155 0.000281552 0.000567263 0.018341021 0.004301194 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1174.69100008849 -1174.69100705770 -0.000006969209 -1174.69100707674 -0.000000019042 -1174.69100713370 -0.000000056959 -1174.69100713687 -0.000000003168 -1174.69100713755 -0.000000000678 -1174.69100713762 -0.000000000071 -1174.69100713770 -0.000000000079 -1174.69100713757 0.000000000133 -1174.69100714 9 1.170525881590e+03 -6.241677804714e+03 2.152891294968e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830447675 LenY= 2830101343 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) PT139380.600S Wed Jul 28 23:39:56 2021 2.11411107e-02 -1.84613932e-01 -5.82846929e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1174.6910071 2.557E-9 1.304E-5 3.6605913,-11.8480874,8.1874961,-1.6610403,-1.5543158,-1.6163331 C01 [X(C14H20F1N3O1Si1)] 0.1296003 0.1186632 -0.5859715 0.000012815 0.000006118 -0.000013088 0.000002348 -0.000044140 -0.000012919 0.000001810 0.000003838 -0.000008401 0.000005663 0.000031173 -0.000007936 0.000013828 0.000009936 -0.000005616 -0.000015075 -0.000023923 0.000005071 -0.000039183 0.000034297 -0.000014880 0.000013075 -0.000023154 0.000012221 -0.000009256 -0.000021268 -0.000006330 0.000005261 0.000004906 0.000015353 0.000021724 -0.000021502 0.000009254 -0.000026594 -0.000009887 -0.000003940 -0.000003733 0.000002325 -0.000005186 0.000000130 -0.000013685 -0.000002353 -0.000000015 0.000000057 0.000009457 0.000001400 -0.000005697 0.000004292 0.000000750 -0.000011773 -0.000004071 0.000004709 0.000009374 0.000026597 -0.000002284 0.000076184 0.000016334 0.000000065 -0.000010691 -0.000013844 0.000009757 -0.000006757 0.000000959 0.000014783 -0.000000462 0.000005594 0.000001195 0.000005915 0.000003747 -0.000006546 0.000006762 0.000005091 -0.000001469 -0.000005049 0.000000690 -0.000005125 0.000002392 -0.000002248 -0.000001230 -0.000002628 -0.000011697 -0.000004433 0.000000706 -0.000006047 -0.000010304 0.000003182 -0.000000539 -0.000002463 0.000010088 -0.000000034 0.000005026 -0.000002600 0.000002761 0.000007585 -0.000001394 -0.000003035 0.000004816 0.000002893 0.000001852 -0.000005736 0.000002005 0.000001612 -0.000000420 0.000004594 -0.000001910 0.000002452 -0.000003151 0.000001743 -0.000000177 -0.000000404 -0.000004237 0.000002783 -0.000005798 0.000004239 0.000003714 -0.000002980 0.000000241 -0.000001645 0.000000199 0.000001204 273.2532031999998 AuxInfo=1/0/N:10,11,12,14,15,16,17,9,7,20,18,13,19,8,2,6,5,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:40SiFONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s3s7;s4s8;s1;s1;s1;s8;s13;s13;s14;s15;s4s6;s2s16s17;s5s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-321 PAULAPLA Optimization simeconazole CONF24 gas EM64L-G16RevC.01 114 C1[X(C14H20FN3OSi)] 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 0 273.2532031999998 AuxInfo=1/0/N:10,11,12,14,15,16,17,9,7,20,18,13,19,8,2,6,5,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:40SiFONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s3s7;s4s8;s1;s1;s1;s8;s13;s13;s14;s15;s4s6;s2s16s17;s5s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization simeconazole CONF24 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 40 28 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 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 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 1.0078250 1.0078250 1.0078250 0 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.2500000 6.7500000 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 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 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/simeconazole/gas/CONF24/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 1 1 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 20 7 10 11 12 19 8 34 5 9 18 20 18 20 8 21 22 9 13 23 24 25 26 27 28 29 30 31 32 33 14 15 16 35 17 36 19 37 19 38 39 40 1.9112 1.8832 1.8843 1.8903 1.3561 1.4278 0.9716 1.3596 1.4576 1.3484 1.3253 1.3229 1.3575 1.543 1.0967 1.0955 1.5576 1.53 1.09 1.0918 1.0947 1.0921 1.0947 1.0922 1.0935 1.0949 1.0947 1.0945 1.0947 1.3971 1.3995 1.394 1.081 1.3921 1.0839 1.3841 1.0829 1.3859 1.0827 1.0792 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 10 10 11 8 5 5 9 4 18 1 1 1 8 8 21 3 3 3 7 7 9 4 4 4 8 8 23 1 1 1 25 25 26 1 1 1 28 28 29 1 1 1 31 31 32 8 8 14 13 13 16 13 13 17 14 14 19 15 15 19 4 4 6 2 2 16 5 5 6 1 1 1 1 1 1 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 11 12 11 12 12 34 9 18 18 20 20 8 21 22 21 22 22 7 9 13 9 13 13 8 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 14 15 15 16 35 35 17 36 36 19 37 37 19 38 38 6 39 39 16 17 17 6 40 40 109.9818 112.4947 105.2922 110.1075 109.5554 109.2779 107.9344 120.7662 109.0889 129.9416 102.8437 102.8263 117.959 105.5694 108.266 108.4397 110.2437 105.5954 110.0981 108.5069 107.5356 111.4095 112.5237 106.5784 112.5544 107.1024 108.9567 110.5962 108.5867 108.9779 111.1983 110.2567 111.0304 107.9069 107.7346 108.6017 111.4612 111.7243 109.9617 107.5114 108.0606 107.9734 111.4177 110.9323 111.404 107.5614 107.7581 107.5808 120.6687 120.7991 118.524 120.9861 119.0208 119.9864 121.2869 120.396 118.3134 118.735 121.5533 119.7114 118.4252 121.7625 119.8116 110.576 122.8753 126.5476 119.116 118.8469 122.0371 114.6606 121.7507 123.5884 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 10 10 10 11 11 11 34 34 34 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 1 1 1 21 21 21 22 22 22 3 3 3 7 7 7 13 13 13 3 3 7 7 9 9 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 21 22 8 21 22 8 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 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-0.0621 179.6233 -179.3762 0.3092 -179.8327 0.2169 -0.0224 -179.9728 179.6533 -0.3961 -0.0384 179.9121 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00103 0.00125 0.00140 0.00276 0.00414 0.00549 0.00606 0.00867 0.01618 0.01726 0.01750 0.01793 0.02086 0.02243 0.02265 0.02319 0.02356 0.02491 0.02542 0.02666 0.02769 0.02918 0.03247 0.03305 0.03337 0.03582 0.03642 0.03686 0.03883 0.04053 0.04107 0.04319 0.05080 0.05709 0.05893 0.06170 0.06834 0.06958 0.07234 0.08034 0.08177 0.08332 0.09620 0.09891 0.10122 0.10195 0.10311 0.10440 0.10595 0.10871 0.10967 0.11343 0.11572 0.11619 0.11745 0.12355 0.12514 0.12603 0.12740 0.15719 0.17363 0.17682 0.18111 0.18391 0.18437 0.18552 0.19088 0.19317 0.19791 0.20358 0.21541 0.21898 0.23988 0.24352 0.25661 0.26089 0.29097 0.29763 0.31525 0.31591 0.32690 0.33022 0.33045 0.33082 0.33141 0.33232 0.33409 0.33579 0.33749 0.33800 0.34121 0.34481 0.34630 0.35662 0.35762 0.35893 0.36006 0.36771 0.36850 0.37050 0.37082 0.38429 0.40405 0.41328 0.41995 0.44036 0.46936 0.47111 0.48176 0.49289 0.51363 0.51686 0.59852 Angle between quadratic step and forces= 77.99 degrees. 1 2 0.00107401 0.00000061 0.00000041 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 3.61156 3.55870 3.56079 3.57215 2.56260 2.69820 1.83609 2.56922 2.75446 2.54808 2.50453 2.49987 2.56529 2.91593 2.07255 2.07013 2.94351 2.89124 2.05988 2.06316 2.06865 2.06381 2.06860 2.06390 2.06646 2.06903 2.06865 2.06835 2.06873 2.64008 2.64467 2.63420 2.04271 2.63073 2.04820 2.61566 2.04630 2.61898 2.04597 2.03941 2.03924 1.91954 1.96340 1.83769 1.92174 1.91210 1.90726 1.88381 2.10777 1.90396 2.26791 1.79496 1.79466 2.05877 1.84253 1.88960 1.89263 1.92412 1.84299 1.92157 1.89380 1.87685 1.94446 1.96391 1.86014 1.96445 1.86929 1.90165 1.93027 1.89520 1.90202 1.94078 1.92434 1.93785 1.88333 1.88032 1.89546 1.94537 1.94996 1.91919 1.87643 1.88601 1.88449 1.94461 1.93613 1.94437 1.87730 1.88073 1.87764 2.10607 2.10834 2.06863 2.11161 2.07730 2.09416 2.11686 2.10131 2.06496 2.07232 2.12150 2.08936 2.06691 2.12516 2.09111 1.92992 2.14458 2.20867 2.07897 2.07427 2.12995 2.00121 2.12495 2.15702 1.25009 -0.86713 -2.83406 -0.89888 -3.01611 1.30015 -2.97454 1.19143 -0.77551 0.95480 -1.13344 3.04821 3.12803 1.03978 -1.06175 -1.05713 3.13781 1.03627 1.17973 -0.92006 -3.01229 -0.96801 -3.06781 1.12315 -3.06896 1.11443 -0.97779 -0.99548 -3.08648 1.10545 1.06809 -1.02291 -3.11417 -3.10826 1.08393 -1.00733 -1.31959 0.81261 2.81831 -3.06778 -0.00800 0.97998 3.10506 -1.12319 -2.06072 0.06436 2.11929 0.01228 -3.13552 3.06216 -0.08564 0.00141 -3.13677 -0.01061 3.13747 0.00567 -3.13941 -0.90143 -3.00337 1.19190 1.18985 -0.91209 -3.00001 -3.08356 1.09768 -0.99024 -1.18197 3.01113 0.92492 0.93623 -1.15385 3.04312 3.08464 0.99456 -1.09166 -0.16137 2.99868 -2.28039 0.87966 1.86658 -1.25656 -3.13857 0.01948 -0.01502 -3.14015 3.13534 -0.01847 0.01181 3.14119 0.00745 -3.13077 3.13242 -0.00580 -0.00108 3.13502 -3.13071 0.00540 -3.13867 0.00379 -0.00039 -3.14112 3.13554 -0.00691 -0.00067 3.14006 -0.00000 0.00001 0.00001 0.00000 0.00005 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00000 -0.00005 -0.00001 0.00002 -0.00000 -0.00003 -0.00001 0.00003 -0.00002 -0.00003 -0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00006 -0.00001 0.00000 0.00000 -0.00003 0.00023 0.00027 -0.00020 -0.00010 -0.00015 0.00004 -0.00006 -0.00000 0.00002 -0.00000 0.00001 -0.00034 0.00015 0.00037 -0.00010 -0.00007 0.00004 -0.00007 -0.00000 0.00000 -0.00001 0.00011 -0.00004 -0.00001 -0.00000 -0.00007 0.00005 -0.00003 0.00007 0.00012 0.00010 -0.00026 0.00004 0.00001 0.00000 0.00022 0.00009 -0.00042 0.00015 0.00003 -0.00006 -0.00009 -0.00002 0.00002 0.00005 -0.00001 0.00006 -0.00005 0.00004 0.00001 0.00001 -0.00005 0.00004 -0.00001 0.00001 -0.00000 -0.00006 0.00007 -0.00001 -0.00005 0.00008 -0.00004 0.00000 -0.00003 0.00003 -0.00005 -0.00004 0.00010 -0.00000 -0.00000 0.00000 0.00094 0.00118 0.00091 0.00107 0.00131 0.00103 0.00095 0.00119 0.00092 -0.00068 -0.00088 -0.00077 -0.00056 -0.00075 -0.00064 -0.00093 -0.00112 -0.00102 -0.00159 -0.00199 -0.00169 -0.00157 -0.00196 -0.00166 -0.00122 -0.00161 -0.00131 -0.00108 -0.00106 -0.00114 -0.00102 -0.00100 -0.00108 -0.00143 -0.00141 -0.00149 0.00004 -0.00002 -0.00006 0.00058 0.00003 0.00031 0.00037 0.00041 0.00099 0.00104 0.00108 -0.00005 -0.00007 -0.00067 -0.00068 -0.00000 0.00001 0.00005 0.00006 -0.00003 -0.00005 0.00014 0.00019 0.00017 0.00001 0.00006 0.00004 -0.00004 0.00001 -0.00001 0.00004 0.00001 -0.00008 -0.00005 -0.00008 -0.00017 0.00005 0.00002 -0.00006 -0.00081 -0.00065 -0.00080 -0.00064 -0.00083 -0.00067 0.00012 0.00015 -0.00003 0.00000 -0.00012 -0.00008 0.00004 0.00008 0.00000 0.00002 -0.00003 -0.00002 -0.00002 -0.00000 -0.00006 -0.00004 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 0.00006 0.00002 0.00001 0.00015 -0.00002 0.00000 -0.00000 0.00005 -0.00003 -0.00002 -0.00004 -0.00003 0.00012 -0.00003 -0.00003 0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00000 -0.00005 -0.00001 0.00002 -0.00000 -0.00003 -0.00001 0.00003 -0.00002 -0.00003 -0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00006 -0.00001 0.00000 0.00000 -0.00003 0.00023 0.00027 -0.00020 -0.00010 -0.00015 0.00004 -0.00006 -0.00000 0.00002 -0.00000 0.00001 -0.00034 0.00015 0.00037 -0.00010 -0.00007 0.00004 -0.00007 -0.00000 0.00000 -0.00001 0.00011 -0.00004 -0.00001 -0.00000 -0.00007 0.00005 -0.00003 0.00007 0.00012 0.00010 -0.00026 0.00004 0.00001 0.00000 0.00022 0.00009 -0.00042 0.00015 0.00003 -0.00006 -0.00009 -0.00002 0.00002 0.00005 -0.00001 0.00006 -0.00005 0.00004 0.00001 0.00001 -0.00005 0.00004 -0.00001 0.00001 -0.00000 -0.00006 0.00007 -0.00001 -0.00005 0.00008 -0.00004 0.00000 -0.00003 0.00003 -0.00005 -0.00004 0.00010 -0.00000 -0.00000 0.00000 0.00094 0.00118 0.00091 0.00107 0.00131 0.00103 0.00095 0.00119 0.00092 -0.00068 -0.00088 -0.00077 -0.00056 -0.00075 -0.00064 -0.00093 -0.00112 -0.00102 -0.00159 -0.00199 -0.00169 -0.00157 -0.00196 -0.00166 -0.00122 -0.00161 -0.00131 -0.00108 -0.00106 -0.00114 -0.00102 -0.00100 -0.00108 -0.00143 -0.00141 -0.00149 0.00004 -0.00002 -0.00006 0.00058 0.00003 0.00031 0.00037 0.00041 0.00099 0.00104 0.00108 -0.00005 -0.00007 -0.00067 -0.00068 -0.00000 0.00001 0.00005 0.00006 -0.00003 -0.00005 0.00014 0.00019 0.00017 0.00001 0.00006 0.00004 -0.00004 0.00001 -0.00001 0.00004 0.00001 -0.00008 -0.00005 -0.00008 -0.00017 0.00005 0.00002 -0.00006 -0.00081 -0.00065 -0.00080 -0.00064 -0.00083 -0.00067 0.00012 0.00015 -0.00003 0.00000 -0.00012 -0.00008 0.00004 0.00008 0.00000 0.00002 -0.00003 -0.00002 -0.00002 -0.00000 -0.00006 -0.00004 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 3.61155 3.55877 3.56081 3.57215 2.56275 2.69818 1.83609 2.56922 2.75451 2.54805 2.50451 2.49983 2.56526 2.91605 2.07252 2.07010 2.94352 2.89123 2.05987 2.06314 2.06863 2.06380 2.06860 2.06386 2.06645 2.06905 2.06865 2.06832 2.06871 2.64011 2.64465 2.63417 2.04270 2.63074 2.04819 2.61563 2.04629 2.61893 2.04596 2.03941 2.03925 1.91951 1.96363 1.83796 1.92153 1.91200 1.90711 1.88385 2.10770 1.90396 2.26793 1.79496 1.79466 2.05843 1.84268 1.88997 1.89253 1.92405 1.84302 1.92151 1.89380 1.87685 1.94445 1.96402 1.86011 1.96444 1.86929 1.90158 1.93031 1.89517 1.90209 1.94089 1.92444 1.93758 1.88337 1.88033 1.89546 1.94558 1.95004 1.91878 1.87657 1.88605 1.88443 1.94451 1.93611 1.94438 1.87735 1.88073 1.87770 2.10601 2.10838 2.06864 2.11161 2.07725 2.09420 2.11685 2.10132 2.06496 2.07226 2.12158 2.08935 2.06686 2.12524 2.09107 1.92992 2.14455 2.20870 2.07891 2.07423 2.13005 2.00121 2.12495 2.15703 1.25103 -0.86595 -2.83315 -0.89782 -3.01480 1.30118 -2.97358 1.19262 -0.77458 0.95412 -1.13432 3.04744 3.12747 1.03904 -1.06239 -1.05806 3.13669 1.03526 1.17814 -0.92205 -3.01397 -0.96958 -3.06977 1.12149 -3.07018 1.11281 -0.97911 -0.99656 -3.08754 1.10430 1.06707 -1.02391 -3.11525 -3.10969 1.08252 -1.00882 -1.31956 0.81260 2.81825 -3.06721 -0.00796 0.98030 3.10542 -1.12279 -2.05973 0.06539 2.12037 0.01222 -3.13559 3.06149 -0.08632 0.00141 -3.13675 -0.01056 3.13754 0.00564 -3.13945 -0.90129 -3.00318 1.19206 1.18986 -0.91203 -2.99997 -3.08360 1.09770 -0.99024 -1.18193 3.01114 0.92484 0.93617 -1.15393 3.04295 3.08469 0.99458 -1.09172 -0.16218 2.99802 -2.28119 0.87902 1.86575 -1.25723 -3.13845 0.01964 -0.01505 -3.14015 3.13522 -0.01855 0.01185 3.14126 0.00745 -3.13075 3.13239 -0.00581 -0.00110 3.13502 -3.13076 0.00536 -3.13865 0.00380 -0.00039 -3.14111 3.13553 -0.00692 -0.00070 3.14003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000007 0.006362 0.001074 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.447633e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1743.6129865106 40 40 40 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 -0.0433654919 0.000000 6.710608 0.000000 3.228284 6.246168 0.000000 4.721846 7.730726 2.977910 0.000000 4.871556 8.473542 2.837768 1.359574 0.000000 5.951887 9.847695 4.830549 2.195891 2.258467 0.000000 1.911157 6.418604 2.435946 2.960607 3.456751 4.406367 0.000000 2.966264 5.664736 1.427826 2.508488 3.021126 4.511018 1.543044 0.000000 4.341415 6.285066 2.424217 1.457599 2.449586 3.619346 2.561624 1.557637 0.000000 1.883185 7.921905 3.276792 5.149582 4.778649 6.138100 3.107838 3.770300 5.075440 0.000000 1.884288 5.392229 3.894840 5.934412 6.207254 7.513560 3.155735 3.632344 5.135386 3.088159 0.000000 1.890299 7.916907 4.961699 5.715046 5.976508 6.444706 3.021814 4.460943 5.566468 3.082639 3.078259 0.000000 3.497654 4.134768 2.386611 3.797742 4.442872 5.893772 2.555487 1.529977 2.475281 4.579187 3.335860 5.009505 0.000000 4.233012 3.627703 2.685484 4.751888 5.150630 6.904118 3.706362 2.544243 3.455228 4.963138 3.653486 5.933047 1.397068 0.000000 3.997924 3.622624 3.701855 4.459585 5.376217 6.423713 3.056896 2.547968 3.131433 5.464339 3.636347 5.109962 1.399499 2.403688 0.000000 5.211197 2.362498 4.075009 6.005515 6.500891 8.177020 4.860129 3.832347 4.624691 6.072459 4.191859 6.787734 2.429020 1.393959 2.783294 0.000000 5.023386 2.360753 4.812223 5.774074 6.681525 7.770952 4.382490 3.835794 4.385467 6.493906 4.181432 6.078195 2.433139 2.789892 1.392120 2.423177 0.000000 5.410261 8.667860 4.243641 1.348386 2.205821 1.322875 3.642318 3.614998 2.542902 5.939321 6.780461 6.009356 4.850041 5.945558 5.241824 7.139164 6.558499 0.000000 5.526172 1.356069 4.931441 6.411727 7.137522 8.531114 5.106209 4.308674 4.977332 6.731757 4.410981 6.828461 2.778714 2.390435 2.386528 1.384146 1.385906 7.377069 0.000000 5.602034 9.679165 4.075269 2.099063 1.325341 1.357494 4.243939 4.156729 3.496488 5.431430 7.144698 6.380251 5.621527 6.431133 6.423273 7.776908 7.769167 2.095258 8.339170 0.000000 2.445516 7.466703 2.740491 2.528710 2.835884 3.528502 1.096744 2.157410 2.717132 3.153721 4.044846 3.213423 3.481664 4.585371 4.041255 5.825139 5.404486 3.004179 6.138884 3.371393 0.000000 2.482935 6.269381 3.380426 3.320014 4.127558 4.645045 1.095467 2.179634 2.829221 4.015276 3.463783 3.045864 2.784098 4.108024 2.750910 5.072226 4.044458 3.717792 5.020130 4.787502 1.746109 0.000000 4.708397 6.088926 3.368505 2.060895 3.316873 3.917398 2.861718 2.192942 1.090043 5.752572 5.395834 5.691092 2.685898 3.841576 2.817566 4.799951 4.019892 2.644689 4.847504 4.144921 3.119119 2.695123 0.000000 5.118552 6.140222 2.604157 2.085787 2.770477 4.199940 3.491250 2.168481 1.091779 5.680995 5.699513 6.511763 2.703290 3.290452 3.496331 4.388813 4.545395 3.227922 4.893142 3.915759 3.696184 3.832668 1.776011 0.000000 2.497114 8.761321 3.551288 4.868660 4.344975 5.493020 3.278203 4.044642 5.107502 1.094684 4.043543 3.302447 5.130173 5.651745 6.019327 6.863391 7.173037 5.505188 7.515319 4.767807 2.942977 4.187521 5.813855 5.768714 0.000000 2.482593 7.574497 2.689183 5.026559 4.540153 6.234623 3.348219 3.539796 4.847826 1.092123 3.287452 4.030891 4.276571 4.403276 5.365537 5.541374 6.340930 6.005977 6.388447 5.367422 3.484336 4.366492 5.654047 5.260325 1.768120 0.000000 2.494836 8.420033 4.280038 6.239171 5.846860 7.148065 4.062500 4.781827 6.140826 1.094656 3.310792 3.289873 5.428823 5.700112 6.238304 6.678537 7.149543 6.991988 7.320294 6.443075 4.153328 4.868175 6.782956 6.735236 1.768229 1.775866 0.000000 2.499856 4.884632 3.462955 5.891407 6.081404 7.652348 3.445799 3.453887 4.976750 3.273338 1.092171 4.036200 2.966385 2.889436 3.542514 3.403766 3.981991 6.903104 3.896230 7.150977 4.357880 3.920196 5.359111 5.344916 4.284349 3.099281 3.570048 0.000000 2.504337 4.771638 4.392865 6.094381 6.589576 7.727157 3.331449 3.798092 5.161246 4.045380 1.093526 3.332334 3.213537 3.682774 3.081156 3.993127 3.446988 6.854186 3.866962 7.524990 4.329942 3.300639 5.203954 5.749967 4.909660 4.277274 4.329945 1.762773 0.000000 2.481521 6.048360 4.804042 6.915684 7.096494 8.377333 4.088597 4.677889 6.194258 3.324556 1.094883 3.239946 4.414483 4.603993 4.672712 5.012604 5.080970 7.725873 5.220552 7.974526 4.868119 4.388676 6.469774 6.762476 4.323358 3.635963 3.176817 1.770045 1.770161 0.000000 2.506553 8.753846 5.179443 5.473972 5.662028 5.839158 3.193674 4.707860 5.603672 3.312638 4.038039 1.094681 5.524353 6.537979 5.688107 7.516537 6.786149 5.578952 7.601376 5.847755 3.007834 3.241277 5.747155 6.603735 3.160136 4.311130 3.611491 4.907450 4.326770 4.260921 0.000000 2.499912 8.423224 5.688185 6.716280 6.867636 7.410777 3.995664 5.350099 6.557005 3.283605 3.307134 1.094524 5.804080 6.575488 5.931709 7.348077 6.776407 7.048824 7.417323 7.264317 4.195881 4.096316 6.731025 7.457596 3.590959 4.284919 3.115706 4.293018 3.671631 3.093449 1.766166 0.000000 2.506399 7.578314 5.429759 5.946197 6.433240 6.735542 3.249098 4.667617 5.666983 4.041175 3.277963 1.094724 5.005785 6.030775 4.802265 6.745504 5.667500 6.145575 6.564241 6.851564 3.597984 2.897167 5.584455 6.640852 4.314470 4.896540 4.292437 4.302457 3.161416 3.508741 1.768546 1.766419 0.000000 3.644966 7.161997 0.971616 2.519735 2.014778 4.124973 2.717275 1.958852 2.468471 3.409533 4.642542 5.214713 3.213664 3.605486 4.451231 4.997165 5.642900 3.750281 5.838433 3.218438 2.621748 3.692798 3.512039 2.673821 3.382552 2.876923 4.458050 4.313700 5.181950 5.500860 5.233226 5.966323 5.764479 0.000000 4.381303 4.506495 2.278506 4.750832 4.864551 6.846688 3.968682 2.727272 3.644632 4.684263 3.983685 6.213741 2.141379 1.080953 3.381847 2.148899 3.870820 6.044017 3.373486 6.175679 4.688229 4.605278 4.288039 3.347361 5.336726 3.929739 5.419129 3.095070 4.283013 4.849572 6.748453 6.802167 6.488866 3.138912 0.000000 3.987403 4.488504 4.113333 4.239497 5.304448 5.978737 2.841831 2.757588 3.102668 5.609097 3.966095 4.751950 2.160635 3.393273 1.083862 3.866980 2.131678 4.767006 3.362393 6.184307 3.716309 2.179871 2.520969 3.718474 6.030949 5.691358 6.405117 4.139845 3.338036 4.973597 5.218469 5.664905 4.304136 4.710796 4.286789 0.000000 5.983285 2.592208 4.700250 6.836798 7.204015 9.015082 5.786082 4.709876 5.497013 6.631729 4.846845 7.623464 3.417289 2.166904 3.865954 1.082856 3.395453 8.030872 2.138732 8.510959 6.717723 6.087389 5.761756 5.131304 7.466749 5.986621 7.154636 3.930597 4.757868 5.534313 8.378955 8.098588 7.646131 5.601593 2.500904 4.949496 0.000000 5.692726 2.590362 5.800170 6.474465 7.488855 8.356412 5.068081 4.714084 5.138511 7.301945 4.831210 6.481752 3.421906 3.872388 2.167257 3.395710 1.082682 7.102720 2.141233 8.497419 6.065196 4.530210 4.588187 5.365307 7.963224 7.252194 7.916845 4.794291 3.933609 5.643661 7.195544 7.165546 5.904163 6.594497 4.953323 2.476347 4.274382 0.000000 5.770603 8.567859 4.908806 2.136030 3.234204 2.148256 3.947305 4.012790 2.879030 6.578405 7.031331 6.186417 5.027478 6.229857 5.129441 7.298929 6.376186 1.079209 7.337338 3.152394 3.470944 3.714162 2.542479 3.604007 6.219346 6.721477 7.607031 7.231827 6.940178 7.994735 5.788169 7.264160 6.133530 4.572586 6.499890 4.491488 8.253054 6.770403 0.000000 6.161101 10.555899 4.673673 3.138747 2.103865 2.151309 5.035161 4.993238 4.479710 5.680349 7.761548 6.906349 6.479028 7.182564 7.370997 8.554665 8.713566 3.137693 9.212378 1.079122 4.111292 5.672242 5.196444 4.813943 4.893316 5.595598 6.613170 7.749143 8.249869 8.511828 6.304509 7.696954 7.493057 3.736279 6.803976 7.176902 9.221963 9.479725 4.165673 0.000000 C14H20FN3OSi 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 0 273.2532031999998 AuxInfo=1/0/N:10,11,12,14,15,16,17,9,7,20,18,13,19,8,2,6,5,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:40SiFONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s3s7;s4s8;s1;s1;s1;s8;s13;s13;s14;s15;s4s6;s2s16s17;s5s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4177559 0.2103703 0.1645373 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= 568 RedAO= T EigKep= 1.24D-06 NBF= 568 NBsUse= 567 1.00D-06 EigRej= 8.03D-07 NBFU= 567 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= 585 584 585 585 585 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1174.69100713757 -1174.69100714 1 1.170525880401e+03 -6.241677806345e+03 2.152891297788e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830447675 LenY= 2830101343 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12369 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 120 IRICut= 300 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.26% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 3.81D-14 1.00D-09 XBig12= 2.32D+02 5.89D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 3.81D-14 1.00D-09 XBig12= 5.66D+01 1.46D+00. 120 vectors produced by pass 2 Test12= 3.81D-14 1.00D-09 XBig12= 5.23D-01 6.30D-02. 120 vectors produced by pass 3 Test12= 3.81D-14 1.00D-09 XBig12= 2.80D-03 4.93D-03. 120 vectors produced by pass 4 Test12= 3.81D-14 1.00D-09 XBig12= 5.78D-06 2.38D-04. 103 vectors produced by pass 5 Test12= 3.81D-14 1.00D-09 XBig12= 7.04D-09 1.19D-05. 34 vectors produced by pass 6 Test12= 3.81D-14 1.00D-09 XBig12= 6.94D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 3.81D-14 1.00D-09 XBig12= 8.16D-15 8.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 740 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.085 8.934 175.535 -1.267 3.528 191.862 357.659 17.050 237.963 -3.180 9.551 335.406 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT78775.400S Thu Jul 29 01:02:33 2021 2.11416720e-02 -1.84614005e-01 -5.82847702e-01 2.55085186e+02 8.93434028e+00 1.75534879e+02 -1.26747545e+00 3.52808319e+00 1.91862112e+02 -4.0347 -0.0008 0.0004 0.0005 1.2943 5.8672 11.5711 40.8680 45.2775 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4560 40.8670 45.2758 51.0184 59.5496 68.8579 122.8847 135.6176 151.2730 156.6301 169.8779 176.0849 181.8950 195.3246 210.3575 212.5828 223.4986 245.1465 279.5136 313.5408 334.6502 373.8155 390.4378 399.8391 427.9283 461.8998 512.5356 541.9302 571.9351 579.1475 615.2517 648.5844 650.6230 667.6836 690.1183 691.1739 692.2641 695.0312 702.6113 719.6889 749.3052 782.0837 799.1874 826.3353 831.2451 834.5466 857.9423 859.5975 869.1211 873.1938 888.0029 903.7272 922.1941 956.3937 962.5462 975.3010 991.8509 1031.3577 1033.4708 1051.3465 1104.6664 1129.7105 1167.1166 1168.5468 1183.6685 1213.8950 1232.7776 1242.4178 1251.2191 1255.8889 1288.2126 1291.9246 1301.9646 1309.9152 1321.6373 1329.4062 1338.3110 1360.9494 1380.4731 1423.5656 1441.6769 1452.3832 1457.0689 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0.000002349 -0.000044156 -0.000012914 0.000001805 0.000003851 -0.000008403 0.000005654 0.000031181 -0.000007920 0.000013833 0.000009928 -0.000005638 -0.000015078 -0.000023912 0.000005066 -0.000039156 0.000034291 -0.000014874 0.000013091 -0.000023145 0.000012231 -0.000009238 -0.000021294 -0.000006343 0.000005258 0.000004907 0.000015353 0.000021722 -0.000021504 0.000009249 -0.000026597 -0.000009883 -0.000003938 -0.000003758 0.000002282 -0.000005239 0.000000125 -0.000013619 -0.000002363 -0.000000014 0.000000061 0.000009509 0.000001403 -0.000005713 0.000004301 0.000000747 -0.000011723 -0.000004085 0.000004712 0.000009361 0.000026602 -0.000002290 0.000076198 0.000016286 0.000000065 -0.000010700 -0.000013845 0.000009755 -0.000006757 0.000000957 0.000014783 -0.000000461 0.000005596 0.000001193 0.000005919 0.000003763 -0.000006561 0.000006772 0.000005080 -0.000001469 -0.000005049 0.000000691 -0.000005126 0.000002392 -0.000002249 -0.000001226 -0.000002628 -0.000011699 -0.000004435 0.000000706 -0.000006049 -0.000010307 0.000003184 -0.000000533 -0.000002455 0.000010090 -0.000000036 0.000005026 -0.000002601 0.000002761 0.000007589 -0.000001394 -0.000003035 0.000004816 0.000002893 0.000001850 -0.000005739 0.000001993 0.000001607 -0.000000419 0.000004589 -0.000001906 0.000002455 -0.000003167 0.000001760 -0.000000173 -0.000000429 -0.000004215 0.000002784 -0.000005800 0.000004253 0.000003714 -0.000002979 0.000000241 -0.000001646 0.000000205 0.000001209 273.2532031999998 AuxInfo=1/0/N:10,11,12,14,15,16,17,9,7,20,18,13,19,8,2,6,5,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:40SiFONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s3s7;s4s8;s1;s1;s1;s8;s13;s13;s14;s15;s4s6;s2s16s17;s5s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 29-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H20FN3OSi)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.2532031999998 AuxInfo=1/0/N:10,11,12,14,15,16,17,9,7,20,18,13,19,8,2,6,5,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:40SiFONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s3s7;s4s8;s1;s1;s1;s8;s13;s13;s14;s15;s4s6;s2s16s17;s5s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/simeconazole/gas/CONF24/opt-b #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 simeconazole CONF24 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 40 28 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 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 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 1.0078250 1.0078250 1.0078250 0 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.2500000 6.7500000 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 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 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 588 A 568 A 568 894 588 78 78 1743.6129865106 40 40 40 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 -0.0433654919 0.000000 6.710608 0.000000 3.228284 6.246168 0.000000 4.721846 7.730726 2.977910 0.000000 4.871556 8.473542 2.837768 1.359574 0.000000 5.951887 9.847695 4.830549 2.195891 2.258467 0.000000 1.911157 6.418604 2.435946 2.960607 3.456751 4.406367 0.000000 2.966264 5.664736 1.427826 2.508488 3.021126 4.511018 1.543044 0.000000 4.341415 6.285066 2.424217 1.457599 2.449586 3.619346 2.561624 1.557637 0.000000 1.883185 7.921905 3.276792 5.149582 4.778649 6.138100 3.107838 3.770300 5.075440 0.000000 1.884288 5.392229 3.894840 5.934412 6.207254 7.513560 3.155735 3.632344 5.135386 3.088159 0.000000 1.890299 7.916907 4.961699 5.715046 5.976508 6.444706 3.021814 4.460943 5.566468 3.082639 3.078259 0.000000 3.497654 4.134768 2.386611 3.797742 4.442872 5.893772 2.555487 1.529977 2.475281 4.579187 3.335860 5.009505 0.000000 4.233012 3.627703 2.685484 4.751888 5.150630 6.904118 3.706362 2.544243 3.455228 4.963138 3.653486 5.933047 1.397068 0.000000 3.997924 3.622624 3.701855 4.459585 5.376217 6.423713 3.056896 2.547968 3.131433 5.464339 3.636347 5.109962 1.399499 2.403688 0.000000 5.211197 2.362498 4.075009 6.005515 6.500891 8.177020 4.860129 3.832347 4.624691 6.072459 4.191859 6.787734 2.429020 1.393959 2.783294 0.000000 5.023386 2.360753 4.812223 5.774074 6.681525 7.770952 4.382490 3.835794 4.385467 6.493906 4.181432 6.078195 2.433139 2.789892 1.392120 2.423177 0.000000 5.410261 8.667860 4.243641 1.348386 2.205821 1.322875 3.642318 3.614998 2.542902 5.939321 6.780461 6.009356 4.850041 5.945558 5.241824 7.139164 6.558499 0.000000 5.526172 1.356069 4.931441 6.411727 7.137522 8.531114 5.106209 4.308674 4.977332 6.731757 4.410981 6.828461 2.778714 2.390435 2.386528 1.384146 1.385906 7.377069 0.000000 5.602034 9.679165 4.075269 2.099063 1.325341 1.357494 4.243939 4.156729 3.496488 5.431430 7.144698 6.380251 5.621527 6.431133 6.423273 7.776908 7.769167 2.095258 8.339170 0.000000 2.445516 7.466703 2.740491 2.528710 2.835884 3.528502 1.096744 2.157410 2.717132 3.153721 4.044846 3.213423 3.481664 4.585371 4.041255 5.825139 5.404486 3.004179 6.138884 3.371393 0.000000 2.482935 6.269381 3.380426 3.320014 4.127558 4.645045 1.095467 2.179634 2.829221 4.015276 3.463783 3.045864 2.784098 4.108024 2.750910 5.072226 4.044458 3.717792 5.020130 4.787502 1.746109 0.000000 4.708397 6.088926 3.368505 2.060895 3.316873 3.917398 2.861718 2.192942 1.090043 5.752572 5.395834 5.691092 2.685898 3.841576 2.817566 4.799951 4.019892 2.644689 4.847504 4.144921 3.119119 2.695123 0.000000 5.118552 6.140222 2.604157 2.085787 2.770477 4.199940 3.491250 2.168481 1.091779 5.680995 5.699513 6.511763 2.703290 3.290452 3.496331 4.388813 4.545395 3.227922 4.893142 3.915759 3.696184 3.832668 1.776011 0.000000 2.497114 8.761321 3.551288 4.868660 4.344975 5.493020 3.278203 4.044642 5.107502 1.094684 4.043543 3.302447 5.130173 5.651745 6.019327 6.863391 7.173037 5.505188 7.515319 4.767807 2.942977 4.187521 5.813855 5.768714 0.000000 2.482593 7.574497 2.689183 5.026559 4.540153 6.234623 3.348219 3.539796 4.847826 1.092123 3.287452 4.030891 4.276571 4.403276 5.365537 5.541374 6.340930 6.005977 6.388447 5.367422 3.484336 4.366492 5.654047 5.260325 1.768120 0.000000 2.494836 8.420033 4.280038 6.239171 5.846860 7.148065 4.062500 4.781827 6.140826 1.094656 3.310792 3.289873 5.428823 5.700112 6.238304 6.678537 7.149543 6.991988 7.320294 6.443075 4.153328 4.868175 6.782956 6.735236 1.768229 1.775866 0.000000 2.499856 4.884632 3.462955 5.891407 6.081404 7.652348 3.445799 3.453887 4.976750 3.273338 1.092171 4.036200 2.966385 2.889436 3.542514 3.403766 3.981991 6.903104 3.896230 7.150977 4.357880 3.920196 5.359111 5.344916 4.284349 3.099281 3.570048 0.000000 2.504337 4.771638 4.392865 6.094381 6.589576 7.727157 3.331449 3.798092 5.161246 4.045380 1.093526 3.332334 3.213537 3.682774 3.081156 3.993127 3.446988 6.854186 3.866962 7.524990 4.329942 3.300639 5.203954 5.749967 4.909660 4.277274 4.329945 1.762773 0.000000 2.481521 6.048360 4.804042 6.915684 7.096494 8.377333 4.088597 4.677889 6.194258 3.324556 1.094883 3.239946 4.414483 4.603993 4.672712 5.012604 5.080970 7.725873 5.220552 7.974526 4.868119 4.388676 6.469774 6.762476 4.323358 3.635963 3.176817 1.770045 1.770161 0.000000 2.506553 8.753846 5.179443 5.473972 5.662028 5.839158 3.193674 4.707860 5.603672 3.312638 4.038039 1.094681 5.524353 6.537979 5.688107 7.516537 6.786149 5.578952 7.601376 5.847755 3.007834 3.241277 5.747155 6.603735 3.160136 4.311130 3.611491 4.907450 4.326770 4.260921 0.000000 2.499912 8.423224 5.688185 6.716280 6.867636 7.410777 3.995664 5.350099 6.557005 3.283605 3.307134 1.094524 5.804080 6.575488 5.931709 7.348077 6.776407 7.048824 7.417323 7.264317 4.195881 4.096316 6.731025 7.457596 3.590959 4.284919 3.115706 4.293018 3.671631 3.093449 1.766166 0.000000 2.506399 7.578314 5.429759 5.946197 6.433240 6.735542 3.249098 4.667617 5.666983 4.041175 3.277963 1.094724 5.005785 6.030775 4.802265 6.745504 5.667500 6.145575 6.564241 6.851564 3.597984 2.897167 5.584455 6.640852 4.314470 4.896540 4.292437 4.302457 3.161416 3.508741 1.768546 1.766419 0.000000 3.644966 7.161997 0.971616 2.519735 2.014778 4.124973 2.717275 1.958852 2.468471 3.409533 4.642542 5.214713 3.213664 3.605486 4.451231 4.997165 5.642900 3.750281 5.838433 3.218438 2.621748 3.692798 3.512039 2.673821 3.382552 2.876923 4.458050 4.313700 5.181950 5.500860 5.233226 5.966323 5.764479 0.000000 4.381303 4.506495 2.278506 4.750832 4.864551 6.846688 3.968682 2.727272 3.644632 4.684263 3.983685 6.213741 2.141379 1.080953 3.381847 2.148899 3.870820 6.044017 3.373486 6.175679 4.688229 4.605278 4.288039 3.347361 5.336726 3.929739 5.419129 3.095070 4.283013 4.849572 6.748453 6.802167 6.488866 3.138912 0.000000 3.987403 4.488504 4.113333 4.239497 5.304448 5.978737 2.841831 2.757588 3.102668 5.609097 3.966095 4.751950 2.160635 3.393273 1.083862 3.866980 2.131678 4.767006 3.362393 6.184307 3.716309 2.179871 2.520969 3.718474 6.030949 5.691358 6.405117 4.139845 3.338036 4.973597 5.218469 5.664905 4.304136 4.710796 4.286789 0.000000 5.983285 2.592208 4.700250 6.836798 7.204015 9.015082 5.786082 4.709876 5.497013 6.631729 4.846845 7.623464 3.417289 2.166904 3.865954 1.082856 3.395453 8.030872 2.138732 8.510959 6.717723 6.087389 5.761756 5.131304 7.466749 5.986621 7.154636 3.930597 4.757868 5.534313 8.378955 8.098588 7.646131 5.601593 2.500904 4.949496 0.000000 5.692726 2.590362 5.800170 6.474465 7.488855 8.356412 5.068081 4.714084 5.138511 7.301945 4.831210 6.481752 3.421906 3.872388 2.167257 3.395710 1.082682 7.102720 2.141233 8.497419 6.065196 4.530210 4.588187 5.365307 7.963224 7.252194 7.916845 4.794291 3.933609 5.643661 7.195544 7.165546 5.904163 6.594497 4.953323 2.476347 4.274382 0.000000 5.770603 8.567859 4.908806 2.136030 3.234204 2.148256 3.947305 4.012790 2.879030 6.578405 7.031331 6.186417 5.027478 6.229857 5.129441 7.298929 6.376186 1.079209 7.337338 3.152394 3.470944 3.714162 2.542479 3.604007 6.219346 6.721477 7.607031 7.231827 6.940178 7.994735 5.788169 7.264160 6.133530 4.572586 6.499890 4.491488 8.253054 6.770403 0.000000 6.161101 10.555899 4.673673 3.138747 2.103865 2.151309 5.035161 4.993238 4.479710 5.680349 7.761548 6.906349 6.479028 7.182564 7.370997 8.554665 8.713566 3.137693 9.212378 1.079122 4.111292 5.672242 5.196444 4.813943 4.893316 5.595598 6.613170 7.749143 8.249869 8.511828 6.304509 7.696954 7.493057 3.736279 6.803976 7.176902 9.221963 9.479725 4.165673 0.000000 C14H20FN3OSi 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 0 273.2532031999998 AuxInfo=1/0/N:10,11,12,14,15,16,17,9,7,20,18,13,19,8,2,6,5,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:40SiFONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s3s7;s4s8;s1;s1;s1;s8;s13;s13;s14;s15;s4s6;s2s16s17;s5s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4177559 0.2103703 0.1645373 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= 568 RedAO= T EigKep= 1.24D-06 NBF= 568 NBsUse= 567 1.00D-06 EigRej= 8.03D-07 NBFU= 567 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= 585 584 585 585 585 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1174.69100713758 -1174.69100714 1 1.170525882127e+03 -6.241677804778e+03 2.152891294494e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830447675 LenY= 2830101343 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. PT584.500S Thu Jul 29 01:03:11 2021 GINC-CIBELES2-321 PAULAPLA 29-Jul-2021 0 Wavefunction simeconazole CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1174.6910071 RMSD=5.800e-09 Dipole=0.1296003,0.1186624,-0.5859707 Quadrupole=3.660586,-11.848074,8.1874879,-1.6610417,-1.5543157,-1.6163351 PG=C01 [X(C14H20F1N3O1Si1)] 0 -2.480456574 0.4582829348 0.1788828248 0 0.6979292657 -5.2312001054 -1.4210874945 0 0.3940579964 0.2120253491 1.627448988 0 1.8813389581 2.2629978399 0.0623746277 0 1.6765320436 2.7252646392 1.324438144 0 1.9234157712 4.4516629084 -0.1105783451 0 -0.7275218756 0.9444328546 -0.4071200363 0 0.4736861269 0.191396918 0.2019938897 0 1.8254443744 0.8355185118 -0.2270632091 0 -2.757017194 1.0533725261 1.9440369822 0 -2.7901254498 -1.3968745222 0.0646969177 0 -3.6639052148 1.3614123153 -0.986035752 0 0.5299212104 -1.2736444107 -0.2354090297 0 0.6932514257 -2.2926974365 0.7062140899 0 0.4411166106 -1.6215504756 -1.5880627569 0 0.7489493814 -3.6293894316 0.3147114368 0 0.4985466412 -2.950714987 -1.9979678577 0 2.0163513778 3.3113888145 -0.7747588499 0 0.6481302563 -3.9331246213 -1.0319286914 0 1.7118995303 4.0405984309 1.165774615 0 -0.6237881971 2.0107057991 -0.1722810108 0 -0.7006801344 0.8796717179 -1.5003415487 0 1.9821741072 0.719510782 -1.2995240703 0 2.6349850362 0.333498438 0.3064174316 0 -2.5683565277 2.1279493236 2.0336245184 0 -2.0810335157 0.535597426 2.6279136343 0 -3.7872169627 0.8678638102 2.264267287 0 -2.1748128306 -1.9493651974 0.7781267869 0 -2.565189048 -1.784132214 -0.9329172545 0 -3.8407832298 -1.6145632422 0.2826386201 0 -3.4909380483 2.4422571299 -0.9724553471 0 -4.7051848749 1.1899238063 -0.6956714723 0 -3.5477270466 1.0176328192 -2.0188659108 0 0.6521764174 1.098958395 1.9287175835 0 0.7614135285 -2.0331456949 1.7533276495 0 0.3137876931 -0.8554634735 -2.3441416179 0 0.8653645191 -4.427186135 1.037584778 0 0.4246139003 -3.2289558812 -3.0416710292 0 2.1826504251 3.1968820327 -1.8349121573 0 1.5840613437 4.716509876 1.9972223149 Gaussian 16 29-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H20FN3OSi)] 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 0 273.2532031999998 AuxInfo=1/0/N:10,11,12,14,15,16,17,9,7,20,18,13,19,8,2,6,5,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:40SiFONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s3s7;s4s8;s1;s1;s1;s8;s13;s13;s14;s15;s4s6;s2s16s17;s5s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/simeconazole/gas/CONF24/opt-b #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 simeconazole CONF24 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 40 28 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 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 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 1.0078250 1.0078250 1.0078250 0 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.2500000 6.7500000 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 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 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 588 A 568 A 568 894 588 78 78 1743.6129865106 40 40 40 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 -0.0433654919 0.000000 6.710608 0.000000 3.228284 6.246168 0.000000 4.721846 7.730726 2.977910 0.000000 4.871556 8.473542 2.837768 1.359574 0.000000 5.951887 9.847695 4.830549 2.195891 2.258467 0.000000 1.911157 6.418604 2.435946 2.960607 3.456751 4.406367 0.000000 2.966264 5.664736 1.427826 2.508488 3.021126 4.511018 1.543044 0.000000 4.341415 6.285066 2.424217 1.457599 2.449586 3.619346 2.561624 1.557637 0.000000 1.883185 7.921905 3.276792 5.149582 4.778649 6.138100 3.107838 3.770300 5.075440 0.000000 1.884288 5.392229 3.894840 5.934412 6.207254 7.513560 3.155735 3.632344 5.135386 3.088159 0.000000 1.890299 7.916907 4.961699 5.715046 5.976508 6.444706 3.021814 4.460943 5.566468 3.082639 3.078259 0.000000 3.497654 4.134768 2.386611 3.797742 4.442872 5.893772 2.555487 1.529977 2.475281 4.579187 3.335860 5.009505 0.000000 4.233012 3.627703 2.685484 4.751888 5.150630 6.904118 3.706362 2.544243 3.455228 4.963138 3.653486 5.933047 1.397068 0.000000 3.997924 3.622624 3.701855 4.459585 5.376217 6.423713 3.056896 2.547968 3.131433 5.464339 3.636347 5.109962 1.399499 2.403688 0.000000 5.211197 2.362498 4.075009 6.005515 6.500891 8.177020 4.860129 3.832347 4.624691 6.072459 4.191859 6.787734 2.429020 1.393959 2.783294 0.000000 5.023386 2.360753 4.812223 5.774074 6.681525 7.770952 4.382490 3.835794 4.385467 6.493906 4.181432 6.078195 2.433139 2.789892 1.392120 2.423177 0.000000 5.410261 8.667860 4.243641 1.348386 2.205821 1.322875 3.642318 3.614998 2.542902 5.939321 6.780461 6.009356 4.850041 5.945558 5.241824 7.139164 6.558499 0.000000 5.526172 1.356069 4.931441 6.411727 7.137522 8.531114 5.106209 4.308674 4.977332 6.731757 4.410981 6.828461 2.778714 2.390435 2.386528 1.384146 1.385906 7.377069 0.000000 5.602034 9.679165 4.075269 2.099063 1.325341 1.357494 4.243939 4.156729 3.496488 5.431430 7.144698 6.380251 5.621527 6.431133 6.423273 7.776908 7.769167 2.095258 8.339170 0.000000 2.445516 7.466703 2.740491 2.528710 2.835884 3.528502 1.096744 2.157410 2.717132 3.153721 4.044846 3.213423 3.481664 4.585371 4.041255 5.825139 5.404486 3.004179 6.138884 3.371393 0.000000 2.482935 6.269381 3.380426 3.320014 4.127558 4.645045 1.095467 2.179634 2.829221 4.015276 3.463783 3.045864 2.784098 4.108024 2.750910 5.072226 4.044458 3.717792 5.020130 4.787502 1.746109 0.000000 4.708397 6.088926 3.368505 2.060895 3.316873 3.917398 2.861718 2.192942 1.090043 5.752572 5.395834 5.691092 2.685898 3.841576 2.817566 4.799951 4.019892 2.644689 4.847504 4.144921 3.119119 2.695123 0.000000 5.118552 6.140222 2.604157 2.085787 2.770477 4.199940 3.491250 2.168481 1.091779 5.680995 5.699513 6.511763 2.703290 3.290452 3.496331 4.388813 4.545395 3.227922 4.893142 3.915759 3.696184 3.832668 1.776011 0.000000 2.497114 8.761321 3.551288 4.868660 4.344975 5.493020 3.278203 4.044642 5.107502 1.094684 4.043543 3.302447 5.130173 5.651745 6.019327 6.863391 7.173037 5.505188 7.515319 4.767807 2.942977 4.187521 5.813855 5.768714 0.000000 2.482593 7.574497 2.689183 5.026559 4.540153 6.234623 3.348219 3.539796 4.847826 1.092123 3.287452 4.030891 4.276571 4.403276 5.365537 5.541374 6.340930 6.005977 6.388447 5.367422 3.484336 4.366492 5.654047 5.260325 1.768120 0.000000 2.494836 8.420033 4.280038 6.239171 5.846860 7.148065 4.062500 4.781827 6.140826 1.094656 3.310792 3.289873 5.428823 5.700112 6.238304 6.678537 7.149543 6.991988 7.320294 6.443075 4.153328 4.868175 6.782956 6.735236 1.768229 1.775866 0.000000 2.499856 4.884632 3.462955 5.891407 6.081404 7.652348 3.445799 3.453887 4.976750 3.273338 1.092171 4.036200 2.966385 2.889436 3.542514 3.403766 3.981991 6.903104 3.896230 7.150977 4.357880 3.920196 5.359111 5.344916 4.284349 3.099281 3.570048 0.000000 2.504337 4.771638 4.392865 6.094381 6.589576 7.727157 3.331449 3.798092 5.161246 4.045380 1.093526 3.332334 3.213537 3.682774 3.081156 3.993127 3.446988 6.854186 3.866962 7.524990 4.329942 3.300639 5.203954 5.749967 4.909660 4.277274 4.329945 1.762773 0.000000 2.481521 6.048360 4.804042 6.915684 7.096494 8.377333 4.088597 4.677889 6.194258 3.324556 1.094883 3.239946 4.414483 4.603993 4.672712 5.012604 5.080970 7.725873 5.220552 7.974526 4.868119 4.388676 6.469774 6.762476 4.323358 3.635963 3.176817 1.770045 1.770161 0.000000 2.506553 8.753846 5.179443 5.473972 5.662028 5.839158 3.193674 4.707860 5.603672 3.312638 4.038039 1.094681 5.524353 6.537979 5.688107 7.516537 6.786149 5.578952 7.601376 5.847755 3.007834 3.241277 5.747155 6.603735 3.160136 4.311130 3.611491 4.907450 4.326770 4.260921 0.000000 2.499912 8.423224 5.688185 6.716280 6.867636 7.410777 3.995664 5.350099 6.557005 3.283605 3.307134 1.094524 5.804080 6.575488 5.931709 7.348077 6.776407 7.048824 7.417323 7.264317 4.195881 4.096316 6.731025 7.457596 3.590959 4.284919 3.115706 4.293018 3.671631 3.093449 1.766166 0.000000 2.506399 7.578314 5.429759 5.946197 6.433240 6.735542 3.249098 4.667617 5.666983 4.041175 3.277963 1.094724 5.005785 6.030775 4.802265 6.745504 5.667500 6.145575 6.564241 6.851564 3.597984 2.897167 5.584455 6.640852 4.314470 4.896540 4.292437 4.302457 3.161416 3.508741 1.768546 1.766419 0.000000 3.644966 7.161997 0.971616 2.519735 2.014778 4.124973 2.717275 1.958852 2.468471 3.409533 4.642542 5.214713 3.213664 3.605486 4.451231 4.997165 5.642900 3.750281 5.838433 3.218438 2.621748 3.692798 3.512039 2.673821 3.382552 2.876923 4.458050 4.313700 5.181950 5.500860 5.233226 5.966323 5.764479 0.000000 4.381303 4.506495 2.278506 4.750832 4.864551 6.846688 3.968682 2.727272 3.644632 4.684263 3.983685 6.213741 2.141379 1.080953 3.381847 2.148899 3.870820 6.044017 3.373486 6.175679 4.688229 4.605278 4.288039 3.347361 5.336726 3.929739 5.419129 3.095070 4.283013 4.849572 6.748453 6.802167 6.488866 3.138912 0.000000 3.987403 4.488504 4.113333 4.239497 5.304448 5.978737 2.841831 2.757588 3.102668 5.609097 3.966095 4.751950 2.160635 3.393273 1.083862 3.866980 2.131678 4.767006 3.362393 6.184307 3.716309 2.179871 2.520969 3.718474 6.030949 5.691358 6.405117 4.139845 3.338036 4.973597 5.218469 5.664905 4.304136 4.710796 4.286789 0.000000 5.983285 2.592208 4.700250 6.836798 7.204015 9.015082 5.786082 4.709876 5.497013 6.631729 4.846845 7.623464 3.417289 2.166904 3.865954 1.082856 3.395453 8.030872 2.138732 8.510959 6.717723 6.087389 5.761756 5.131304 7.466749 5.986621 7.154636 3.930597 4.757868 5.534313 8.378955 8.098588 7.646131 5.601593 2.500904 4.949496 0.000000 5.692726 2.590362 5.800170 6.474465 7.488855 8.356412 5.068081 4.714084 5.138511 7.301945 4.831210 6.481752 3.421906 3.872388 2.167257 3.395710 1.082682 7.102720 2.141233 8.497419 6.065196 4.530210 4.588187 5.365307 7.963224 7.252194 7.916845 4.794291 3.933609 5.643661 7.195544 7.165546 5.904163 6.594497 4.953323 2.476347 4.274382 0.000000 5.770603 8.567859 4.908806 2.136030 3.234204 2.148256 3.947305 4.012790 2.879030 6.578405 7.031331 6.186417 5.027478 6.229857 5.129441 7.298929 6.376186 1.079209 7.337338 3.152394 3.470944 3.714162 2.542479 3.604007 6.219346 6.721477 7.607031 7.231827 6.940178 7.994735 5.788169 7.264160 6.133530 4.572586 6.499890 4.491488 8.253054 6.770403 0.000000 6.161101 10.555899 4.673673 3.138747 2.103865 2.151309 5.035161 4.993238 4.479710 5.680349 7.761548 6.906349 6.479028 7.182564 7.370997 8.554665 8.713566 3.137693 9.212378 1.079122 4.111292 5.672242 5.196444 4.813943 4.893316 5.595598 6.613170 7.749143 8.249869 8.511828 6.304509 7.696954 7.493057 3.736279 6.803976 7.176902 9.221963 9.479725 4.165673 0.000000 C14H20FN3OSi 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 0 273.2532031999998 AuxInfo=1/0/N:10,11,12,14,15,16,17,9,7,20,18,13,19,8,2,6,5,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:40SiFONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s3s7;s4s8;s1;s1;s1;s8;s13;s13;s14;s15;s4s6;s2s16s17;s5s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4177559 0.2103703 0.1645373 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= 568 RedAO= T EigKep= 1.24D-06 NBF= 568 NBsUse= 567 1.00D-06 EigRej= 8.03D-07 NBFU= 567 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= 585 584 585 585 585 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1174.69100713758 -1174.69100714 1 1.170525882127e+03 -6.241677804778e+03 2.152891294494e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830447675 LenY= 2830101343 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 5.1820 239.26 0.0089 0.000 77 79 -0.10296 77 80 -0.24916 77 81 -0.23126 78 79 0.58684 -1174.50057116 2 Singlet-A 5.6033 221.27 0.0770 0.000 77 79 0.13941 78 79 0.10064 78 80 0.66213 78 81 -0.12392 3 Singlet-A 5.8071 213.50 0.0139 0.000 77 79 0.25452 78 79 0.14484 78 81 0.58770 78 82 -0.21137 4 Singlet-A 5.9189 209.47 0.0031 0.000 77 79 0.20639 78 81 0.12144 78 82 0.64368 5 Singlet-A 6.0484 204.99 0.0189 0.000 72 80 0.48742 72 81 -0.29996 76 80 0.30860 77 80 -0.14866 6 Singlet-A 6.0821 203.85 0.0115 0.000 75 79 0.15671 76 79 0.60664 77 80 -0.20537 78 79 -0.11267 78 81 0.16601 7 Singlet-A 6.2093 199.68 0.0470 0.000 71 80 0.13605 72 80 -0.27387 72 81 0.15793 75 80 0.16257 76 80 0.43032 76 81 0.13068 77 79 0.19618 77 80 -0.29345 8 Singlet-A 6.2765 197.54 0.0210 0.000 76 79 0.16061 76 80 0.29365 77 79 0.10663 77 80 0.47099 77 81 -0.34194 9 Singlet-A 6.3542 195.12 0.0011 0.000 71 79 0.10461 73 79 -0.14525 74 79 0.36735 75 79 0.54344 76 79 -0.12497 10 Singlet-A 6.3906 194.01 0.0170 0.000 77 79 -0.10693 77 81 -0.24266 77 82 0.61235 77 83 0.11169 PT33544.100S Thu Jul 29 01:38:42 2021 GINC-CIBELES2-321 PAULAPLA 29-Jul-2021 0 Electronic spectrum simeconazole CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1174.6910071 RMSD=5.829e-09 PG=C01 [X(C14H20F1N3O1Si1)] 0 -2.480456574 0.4582829348 0.1788828248 0 0.6979292657 -5.2312001054 -1.4210874945 0 0.3940579964 0.2120253491 1.627448988 0 1.8813389581 2.2629978399 0.0623746277 0 1.6765320436 2.7252646392 1.324438144 0 1.9234157712 4.4516629084 -0.1105783451 0 -0.7275218756 0.9444328546 -0.4071200363 0 0.4736861269 0.191396918 0.2019938897 0 1.8254443744 0.8355185118 -0.2270632091 0 -2.757017194 1.0533725261 1.9440369822 0 -2.7901254498 -1.3968745222 0.0646969177 0 -3.6639052148 1.3614123153 -0.986035752 0 0.5299212104 -1.2736444107 -0.2354090297 0 0.6932514257 -2.2926974365 0.7062140899 0 0.4411166106 -1.6215504756 -1.5880627569 0 0.7489493814 -3.6293894316 0.3147114368 0 0.4985466412 -2.950714987 -1.9979678577 0 2.0163513778 3.3113888145 -0.7747588499 0 0.6481302563 -3.9331246213 -1.0319286914 0 1.7118995303 4.0405984309 1.165774615 0 -0.6237881971 2.0107057991 -0.1722810108 0 -0.7006801344 0.8796717179 -1.5003415487 0 1.9821741072 0.719510782 -1.2995240703 0 2.6349850362 0.333498438 0.3064174316 0 -2.5683565277 2.1279493236 2.0336245184 0 -2.0810335157 0.535597426 2.6279136343 0 -3.7872169627 0.8678638102 2.264267287 0 -2.1748128306 -1.9493651974 0.7781267869 0 -2.565189048 -1.784132214 -0.9329172545 0 -3.8407832298 -1.6145632422 0.2826386201 0 -3.4909380483 2.4422571299 -0.9724553471 0 -4.7051848749 1.1899238063 -0.6956714723 0 -3.5477270466 1.0176328192 -2.0188659108 0 0.6521764174 1.098958395 1.9287175835 0 0.7614135285 -2.0331456949 1.7533276495 0 0.3137876931 -0.8554634735 -2.3441416179 0 0.8653645191 -4.427186135 1.037584778 0 0.4246139003 -3.2289558812 -3.0416710292 0 2.1826504251 3.1968820327 -1.8349121573 0 1.5840613437 4.716509876 1.9972223149 Gaussian 16 29-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H20FN3OSi)] 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 0 273.2532031999998 AuxInfo=1/0/N:10,11,12,14,15,16,17,9,7,20,18,13,19,8,2,6,5,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:40SiFONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s3s7;s4s8;s1;s1;s1;s8;s13;s13;s14;s15;s4s6;s2s16s17;s5s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/simeconazole/gas/CONF24/opt-b #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 simeconazole CONF24 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 40 28 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 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 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 1.0078250 1.0078250 1.0078250 0 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.2500000 6.7500000 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 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 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 1088 A 968 A 968 1394 1088 78 78 1743.6129865106 40 40 40 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 -0.0433654919 0.000000 6.710608 0.000000 3.228284 6.246168 0.000000 4.721846 7.730726 2.977910 0.000000 4.871556 8.473542 2.837768 1.359574 0.000000 5.951887 9.847695 4.830549 2.195891 2.258467 0.000000 1.911157 6.418604 2.435946 2.960607 3.456751 4.406367 0.000000 2.966264 5.664736 1.427826 2.508488 3.021126 4.511018 1.543044 0.000000 4.341415 6.285066 2.424217 1.457599 2.449586 3.619346 2.561624 1.557637 0.000000 1.883185 7.921905 3.276792 5.149582 4.778649 6.138100 3.107838 3.770300 5.075440 0.000000 1.884288 5.392229 3.894840 5.934412 6.207254 7.513560 3.155735 3.632344 5.135386 3.088159 0.000000 1.890299 7.916907 4.961699 5.715046 5.976508 6.444706 3.021814 4.460943 5.566468 3.082639 3.078259 0.000000 3.497654 4.134768 2.386611 3.797742 4.442872 5.893772 2.555487 1.529977 2.475281 4.579187 3.335860 5.009505 0.000000 4.233012 3.627703 2.685484 4.751888 5.150630 6.904118 3.706362 2.544243 3.455228 4.963138 3.653486 5.933047 1.397068 0.000000 3.997924 3.622624 3.701855 4.459585 5.376217 6.423713 3.056896 2.547968 3.131433 5.464339 3.636347 5.109962 1.399499 2.403688 0.000000 5.211197 2.362498 4.075009 6.005515 6.500891 8.177020 4.860129 3.832347 4.624691 6.072459 4.191859 6.787734 2.429020 1.393959 2.783294 0.000000 5.023386 2.360753 4.812223 5.774074 6.681525 7.770952 4.382490 3.835794 4.385467 6.493906 4.181432 6.078195 2.433139 2.789892 1.392120 2.423177 0.000000 5.410261 8.667860 4.243641 1.348386 2.205821 1.322875 3.642318 3.614998 2.542902 5.939321 6.780461 6.009356 4.850041 5.945558 5.241824 7.139164 6.558499 0.000000 5.526172 1.356069 4.931441 6.411727 7.137522 8.531114 5.106209 4.308674 4.977332 6.731757 4.410981 6.828461 2.778714 2.390435 2.386528 1.384146 1.385906 7.377069 0.000000 5.602034 9.679165 4.075269 2.099063 1.325341 1.357494 4.243939 4.156729 3.496488 5.431430 7.144698 6.380251 5.621527 6.431133 6.423273 7.776908 7.769167 2.095258 8.339170 0.000000 2.445516 7.466703 2.740491 2.528710 2.835884 3.528502 1.096744 2.157410 2.717132 3.153721 4.044846 3.213423 3.481664 4.585371 4.041255 5.825139 5.404486 3.004179 6.138884 3.371393 0.000000 2.482935 6.269381 3.380426 3.320014 4.127558 4.645045 1.095467 2.179634 2.829221 4.015276 3.463783 3.045864 2.784098 4.108024 2.750910 5.072226 4.044458 3.717792 5.020130 4.787502 1.746109 0.000000 4.708397 6.088926 3.368505 2.060895 3.316873 3.917398 2.861718 2.192942 1.090043 5.752572 5.395834 5.691092 2.685898 3.841576 2.817566 4.799951 4.019892 2.644689 4.847504 4.144921 3.119119 2.695123 0.000000 5.118552 6.140222 2.604157 2.085787 2.770477 4.199940 3.491250 2.168481 1.091779 5.680995 5.699513 6.511763 2.703290 3.290452 3.496331 4.388813 4.545395 3.227922 4.893142 3.915759 3.696184 3.832668 1.776011 0.000000 2.497114 8.761321 3.551288 4.868660 4.344975 5.493020 3.278203 4.044642 5.107502 1.094684 4.043543 3.302447 5.130173 5.651745 6.019327 6.863391 7.173037 5.505188 7.515319 4.767807 2.942977 4.187521 5.813855 5.768714 0.000000 2.482593 7.574497 2.689183 5.026559 4.540153 6.234623 3.348219 3.539796 4.847826 1.092123 3.287452 4.030891 4.276571 4.403276 5.365537 5.541374 6.340930 6.005977 6.388447 5.367422 3.484336 4.366492 5.654047 5.260325 1.768120 0.000000 2.494836 8.420033 4.280038 6.239171 5.846860 7.148065 4.062500 4.781827 6.140826 1.094656 3.310792 3.289873 5.428823 5.700112 6.238304 6.678537 7.149543 6.991988 7.320294 6.443075 4.153328 4.868175 6.782956 6.735236 1.768229 1.775866 0.000000 2.499856 4.884632 3.462955 5.891407 6.081404 7.652348 3.445799 3.453887 4.976750 3.273338 1.092171 4.036200 2.966385 2.889436 3.542514 3.403766 3.981991 6.903104 3.896230 7.150977 4.357880 3.920196 5.359111 5.344916 4.284349 3.099281 3.570048 0.000000 2.504337 4.771638 4.392865 6.094381 6.589576 7.727157 3.331449 3.798092 5.161246 4.045380 1.093526 3.332334 3.213537 3.682774 3.081156 3.993127 3.446988 6.854186 3.866962 7.524990 4.329942 3.300639 5.203954 5.749967 4.909660 4.277274 4.329945 1.762773 0.000000 2.481521 6.048360 4.804042 6.915684 7.096494 8.377333 4.088597 4.677889 6.194258 3.324556 1.094883 3.239946 4.414483 4.603993 4.672712 5.012604 5.080970 7.725873 5.220552 7.974526 4.868119 4.388676 6.469774 6.762476 4.323358 3.635963 3.176817 1.770045 1.770161 0.000000 2.506553 8.753846 5.179443 5.473972 5.662028 5.839158 3.193674 4.707860 5.603672 3.312638 4.038039 1.094681 5.524353 6.537979 5.688107 7.516537 6.786149 5.578952 7.601376 5.847755 3.007834 3.241277 5.747155 6.603735 3.160136 4.311130 3.611491 4.907450 4.326770 4.260921 0.000000 2.499912 8.423224 5.688185 6.716280 6.867636 7.410777 3.995664 5.350099 6.557005 3.283605 3.307134 1.094524 5.804080 6.575488 5.931709 7.348077 6.776407 7.048824 7.417323 7.264317 4.195881 4.096316 6.731025 7.457596 3.590959 4.284919 3.115706 4.293018 3.671631 3.093449 1.766166 0.000000 2.506399 7.578314 5.429759 5.946197 6.433240 6.735542 3.249098 4.667617 5.666983 4.041175 3.277963 1.094724 5.005785 6.030775 4.802265 6.745504 5.667500 6.145575 6.564241 6.851564 3.597984 2.897167 5.584455 6.640852 4.314470 4.896540 4.292437 4.302457 3.161416 3.508741 1.768546 1.766419 0.000000 3.644966 7.161997 0.971616 2.519735 2.014778 4.124973 2.717275 1.958852 2.468471 3.409533 4.642542 5.214713 3.213664 3.605486 4.451231 4.997165 5.642900 3.750281 5.838433 3.218438 2.621748 3.692798 3.512039 2.673821 3.382552 2.876923 4.458050 4.313700 5.181950 5.500860 5.233226 5.966323 5.764479 0.000000 4.381303 4.506495 2.278506 4.750832 4.864551 6.846688 3.968682 2.727272 3.644632 4.684263 3.983685 6.213741 2.141379 1.080953 3.381847 2.148899 3.870820 6.044017 3.373486 6.175679 4.688229 4.605278 4.288039 3.347361 5.336726 3.929739 5.419129 3.095070 4.283013 4.849572 6.748453 6.802167 6.488866 3.138912 0.000000 3.987403 4.488504 4.113333 4.239497 5.304448 5.978737 2.841831 2.757588 3.102668 5.609097 3.966095 4.751950 2.160635 3.393273 1.083862 3.866980 2.131678 4.767006 3.362393 6.184307 3.716309 2.179871 2.520969 3.718474 6.030949 5.691358 6.405117 4.139845 3.338036 4.973597 5.218469 5.664905 4.304136 4.710796 4.286789 0.000000 5.983285 2.592208 4.700250 6.836798 7.204015 9.015082 5.786082 4.709876 5.497013 6.631729 4.846845 7.623464 3.417289 2.166904 3.865954 1.082856 3.395453 8.030872 2.138732 8.510959 6.717723 6.087389 5.761756 5.131304 7.466749 5.986621 7.154636 3.930597 4.757868 5.534313 8.378955 8.098588 7.646131 5.601593 2.500904 4.949496 0.000000 5.692726 2.590362 5.800170 6.474465 7.488855 8.356412 5.068081 4.714084 5.138511 7.301945 4.831210 6.481752 3.421906 3.872388 2.167257 3.395710 1.082682 7.102720 2.141233 8.497419 6.065196 4.530210 4.588187 5.365307 7.963224 7.252194 7.916845 4.794291 3.933609 5.643661 7.195544 7.165546 5.904163 6.594497 4.953323 2.476347 4.274382 0.000000 5.770603 8.567859 4.908806 2.136030 3.234204 2.148256 3.947305 4.012790 2.879030 6.578405 7.031331 6.186417 5.027478 6.229857 5.129441 7.298929 6.376186 1.079209 7.337338 3.152394 3.470944 3.714162 2.542479 3.604007 6.219346 6.721477 7.607031 7.231827 6.940178 7.994735 5.788169 7.264160 6.133530 4.572586 6.499890 4.491488 8.253054 6.770403 0.000000 6.161101 10.555899 4.673673 3.138747 2.103865 2.151309 5.035161 4.993238 4.479710 5.680349 7.761548 6.906349 6.479028 7.182564 7.370997 8.554665 8.713566 3.137693 9.212378 1.079122 4.111292 5.672242 5.196444 4.813943 4.893316 5.595598 6.613170 7.749143 8.249869 8.511828 6.304509 7.696954 7.493057 3.736279 6.803976 7.176902 9.221963 9.479725 4.165673 0.000000 C14H20FN3OSi 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 0 273.2532031999998 AuxInfo=1/0/N:10,11,12,14,15,16,17,9,7,20,18,13,19,8,2,6,5,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:40SiFONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s3s7;s4s8;s1;s1;s1;s8;s13;s13;s14;s15;s4s6;s2s16s17;s5s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4177559 0.2103703 0.1645373 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= 968 RedAO= T EigKep= 1.03D-06 NBF= 968 NBsUse= 966 1.00D-06 EigRej= 7.13D-07 NBFU= 966 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= 1070 1070 1070 1070 1070 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1174.69657386800 -1174.75595155344 -0.059377685448 -1174.75592823776 0.000023315681 -1174.75626480834 -0.000336570578 -1174.75630029119 -0.000035482852 -1174.75630675978 -0.000006468586 -1174.75630740644 -0.000000646663 -1174.75630746327 -0.000000056828 -1174.75630747052 -0.000000007251 -1174.75630747090 -0.000000000373 -1174.75630747104 -0.000000000146 -1174.75630747091 0.000000000134 -1174.75630747 12 1.170244867861e+03 -6.241835615447e+03 2.153264819097e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828760195 LenY= 2827575363 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. PT31298.300S Thu Jul 29 02:13:01 2021 GINC-CIBELES2-321 PAULAPLA 29-Jul-2021 0 Single Point simeconazole CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1174.7563075 RMSD=2.521e-09 Dipole=0.1279811,0.0812734,-0.5679854 Quadrupole=3.4616035,-11.3446715,7.883068,-1.6530058,-1.5281557,-1.4672 PG=C01 [X(C14H20F1N3O1Si1)] 0 -2.480456574 0.4582829348 0.1788828248 0 0.6979292657 -5.2312001054 -1.4210874945 0 0.3940579964 0.2120253491 1.627448988 0 1.8813389581 2.2629978399 0.0623746277 0 1.6765320436 2.7252646392 1.324438144 0 1.9234157712 4.4516629084 -0.1105783451 0 -0.7275218756 0.9444328546 -0.4071200363 0 0.4736861269 0.191396918 0.2019938897 0 1.8254443744 0.8355185118 -0.2270632091 0 -2.757017194 1.0533725261 1.9440369822 0 -2.7901254498 -1.3968745222 0.0646969177 0 -3.6639052148 1.3614123153 -0.986035752 0 0.5299212104 -1.2736444107 -0.2354090297 0 0.6932514257 -2.2926974365 0.7062140899 0 0.4411166106 -1.6215504756 -1.5880627569 0 0.7489493814 -3.6293894316 0.3147114368 0 0.4985466412 -2.950714987 -1.9979678577 0 2.0163513778 3.3113888145 -0.7747588499 0 0.6481302563 -3.9331246213 -1.0319286914 0 1.7118995303 4.0405984309 1.165774615 0 -0.6237881971 2.0107057991 -0.1722810108 0 -0.7006801344 0.8796717179 -1.5003415487 0 1.9821741072 0.719510782 -1.2995240703 0 2.6349850362 0.333498438 0.3064174316 0 -2.5683565277 2.1279493236 2.0336245184 0 -2.0810335157 0.535597426 2.6279136343 0 -3.7872169627 0.8678638102 2.264267287 0 -2.1748128306 -1.9493651974 0.7781267869 0 -2.565189048 -1.784132214 -0.9329172545 0 -3.8407832298 -1.6145632422 0.2826386201 0 -3.4909380483 2.4422571299 -0.9724553471 0 -4.7051848749 1.1899238063 -0.6956714723 0 -3.5477270466 1.0176328192 -2.0188659108 0 0.6521764174 1.098958395 1.9287175835 0 0.7614135285 -2.0331456949 1.7533276495 0 0.3137876931 -0.8554634735 -2.3441416179 0 0.8653645191 -4.427186135 1.037584778 0 0.4246139003 -3.2289558812 -3.0416710292 0 2.1826504251 3.1968820327 -1.8349121573 0 1.5840613437 4.716509876 1.9972223149