Gaussian 16 GINC-DEPAZ02 PAULAPLA Optimization penconazole CONF43 gas EM64L-G16RevC.01 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 74 74 502 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C13H15Cl2N3)] C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 269.06519999999983 0 1 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2589358/Gau-14113.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2589358/" chk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/gas/CONF43/opt-b3lyp #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization penconazole CONF43 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 14 14 14 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 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7312 1.7244 1.3337 1.4414 1.3401 1.312 1.3088 1.3484 1.5311 1.5343 1.5094 1.0906 1.5265 1.0956 1.0936 1.091 1.092 1.3932 1.3941 1.523 1.0934 1.0929 1.388 1.3825 1.0831 1.0899 1.0906 1.0917 1.3823 1.0806 1.3853 1.0808 1.0796 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 120.8902 109.6238 129.4186 102.7197 102.5163 112.3079 113.2403 107.8372 107.9163 106.3162 108.9589 114.21 110.4192 108.1182 109.406 108.6394 105.6746 112.5089 108.7043 107.3638 109.896 110.7325 107.4675 123.2756 120.2174 116.4762 113.7498 110.1024 107.9813 109.5507 109.2611 105.8823 120.8068 116.975 122.2177 122.7102 119.032 118.2558 110.9161 112.2392 111.3275 107.0341 107.5769 107.5105 119.159 120.2414 120.5995 118.8457 120.6421 120.512 110.2864 123.163 126.5492 119.4718 119.9407 120.5874 114.8521 121.7781 123.3693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 14 177.6368 0.3545 -63.3854 58.5671 174.5369 113.3004 -124.7471 -8.7773 -0.4539 179.9491 -177.4347 2.9683 -0.1536 179.616 0.3305 179.9106 -0.1076 -179.8731 -178.1108 -54.3234 60.836 -55.5585 68.2289 -176.6117 65.0798 -171.1327 -55.9733 -57.1039 -178.3784 63.0464 177.3825 56.108 -62.4672 60.6121 -60.6623 -179.2376 133.8133 -48.2786 -101.2273 76.6808 13.813 -168.2789 -58.4469 64.9448 -179.894 177.2227 -59.3855 55.7757 62.317 -174.2913 -59.13 -1.0243 178.7244 -179.0049 0.7439 -178.5609 1.9551 -0.5147 -179.9987 -173.8964 66.4284 -54.1426 62.4118 -57.2634 -177.8344 -53.1645 -172.8397 66.5893 179.2735 -0.6288 -0.4844 179.6133 0.0283 -179.8074 179.516 -0.3197 -179.9637 -0.0406 -0.0618 179.8613 -179.816 0.2613 0.0199 -179.9028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 520 A 502 A 802 520 1535.5866876540 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 502 RedAO= T EigKep= 2.38D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 8.81D-07 NBFU= 499 Berny optimization. local minimum Step number 10 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00320 0.00390 0.00421 0.00464 0.00641 0.01546 0.01656 0.02187 0.02218 0.02245 0.02265 0.02283 0.02300 0.02301 0.02311 0.02588 0.02606 0.03361 0.03491 0.03979 0.04295 0.04665 0.04843 0.04881 0.04926 0.05324 0.05502 0.05584 0.05911 0.07278 0.08576 0.08663 0.09580 0.12372 0.12514 0.12872 0.15553 0.15829 0.16000 0.16000 0.16002 0.16006 0.16012 0.16042 0.16870 0.17626 0.18434 0.21963 0.22158 0.22347 0.22543 0.23573 0.24264 0.24835 0.25012 0.25203 0.25482 0.28009 0.29025 0.29485 0.29650 0.30131 0.32724 0.32918 0.34193 0.34353 0.34439 0.34501 0.34560 0.34620 0.34653 0.34761 0.34932 0.34999 0.35478 0.35839 0.35914 0.35934 0.36062 0.36822 0.39089 0.43262 0.44376 0.46316 0.48017 0.48335 0.48683 0.52352 0.52996 0.58447 0.58567 0.70456 -3.53806900e-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 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 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 3.33020 3.31735 2.56269 2.75024 2.55236 2.50199 2.49687 2.57230 2.91235 2.91852 2.86904 2.05821 2.90210 2.07293 2.06889 2.06325 2.06503 2.64693 2.64852 2.89638 2.06972 2.06955 2.63445 2.62524 2.04806 2.06552 2.06555 2.06866 2.62304 2.04285 2.62882 2.04473 2.03977 2.03944 2.10942 1.91021 2.26111 1.78987 1.79070 1.95305 1.98285 1.88198 1.89333 1.84953 1.89769 1.99705 1.91992 1.87892 1.90987 1.90146 1.85064 1.95847 1.89073 1.87031 1.92025 1.93297 1.88889 2.15061 2.10074 2.03156 1.98662 1.91320 1.88572 1.90994 1.90940 1.85420 2.11095 2.03581 2.13642 2.14144 2.07478 2.06691 1.93473 1.95146 1.93894 1.87463 1.88232 1.87873 2.07426 2.10125 2.10768 2.07174 2.11157 2.09987 1.92768 2.14581 2.20969 2.08168 2.09064 2.11087 2.00628 2.12397 2.15292 3.08124 0.00776 -1.11691 1.00647 3.04083 1.94135 -2.21845 -0.18409 -0.00895 3.13694 -3.07470 0.07119 -0.00436 3.13275 0.00579 -3.14030 -0.00077 -3.13780 -3.12318 -0.96514 1.04386 -0.97175 1.18629 -3.08790 1.13272 -2.99244 -0.98343 -0.99570 -3.10211 1.09354 3.08628 0.97986 -1.10767 1.05118 -1.05523 3.14043 2.32155 -0.84654 -1.77788 1.33721 0.22596 -2.94214 -1.01675 1.12862 -3.14113 3.10303 -1.03479 0.97865 1.08693 -3.05088 -1.03745 -0.00722 3.12995 -3.12328 0.01388 -3.12679 0.02630 -0.00995 -3.14005 -3.04209 1.14986 -0.94946 1.09395 -0.99729 -3.09661 -0.93088 -3.02212 1.16174 3.12892 -0.01074 -0.00842 3.13511 0.00065 -3.13690 3.13079 -0.00675 3.14057 -0.00166 -0.00296 3.13799 -3.13682 0.00542 0.00075 -3.14020 -0.00000 0.00000 -0.00004 0.00003 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00002 0.00005 0.00008 0.00006 0.00001 0.00003 0.00003 0.00004 0.00004 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00001 -0.00000 -0.00001 -0.00004 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 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-0.00002 -0.00000 -0.00001 -0.00001 0.00009 -0.00000 -0.00008 0.00004 0.00004 0.00001 -0.00001 0.00004 -0.00003 -0.00000 -0.00000 -0.00003 -0.00004 0.00000 -0.00003 0.00004 0.00006 -0.00003 -0.00007 -0.00002 -0.00002 0.00002 0.00012 -0.00008 0.00006 0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00005 0.00001 0.00001 -0.00003 -0.00000 -0.00002 0.00002 -0.00002 -0.00003 -0.00002 0.00003 0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00003 -0.00002 -0.00008 0.00011 -0.00001 -0.00000 0.00001 -0.00005 0.00001 0.00004 0.00004 0.00008 -0.00042 -0.00051 -0.00042 -0.00047 -0.00056 -0.00047 -0.00007 -0.00008 -0.00003 -0.00004 -0.00007 -0.00004 0.00003 0.00004 0.00002 -0.00000 0.00013 0.00005 0.00010 0.00009 0.00000 0.00006 0.00011 0.00002 0.00008 -0.00017 -0.00005 -0.00020 -0.00014 -0.00001 -0.00017 -0.00012 0.00000 -0.00015 0.00026 0.00024 0.00023 0.00021 0.00021 0.00019 -0.00005 -0.00007 -0.00003 0.00004 0.00003 0.00006 -0.00004 -0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00003 0.00004 0.00004 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 3.33016 3.31734 2.56261 2.75032 2.55242 2.50204 2.49685 2.57228 2.91236 2.91856 2.86902 2.05820 2.90212 2.07292 2.06886 2.06322 2.06500 2.64695 2.64846 2.89641 2.06971 2.06954 2.63441 2.62524 2.04806 2.06550 2.06554 2.06865 2.62302 2.04286 2.62881 2.04473 2.03976 2.03943 2.10951 1.91021 2.26103 1.78990 1.79074 1.95305 1.98284 1.88203 1.89330 1.84952 1.89769 1.99702 1.91988 1.87892 1.90985 1.90150 1.85070 1.95844 1.89066 1.87030 1.92024 1.93299 1.88901 2.15053 2.10079 2.03158 1.98662 1.91317 1.88570 1.90994 1.90939 1.85425 2.11096 2.03582 2.13640 2.14144 2.07476 2.06692 1.93470 1.95143 1.93892 1.87466 1.88235 1.87876 2.07426 2.10125 2.10767 2.07173 2.11161 2.09984 1.92766 2.14572 2.20979 2.08167 2.09064 2.11088 2.00623 2.12399 2.15296 3.08128 0.00784 -1.11734 1.00595 3.04041 1.94088 -2.21902 -0.18456 -0.00902 3.13686 -3.07473 0.07115 -0.00442 3.13272 0.00582 -3.14026 -0.00075 -3.13780 -3.12304 -0.96509 1.04396 -0.97166 1.18629 -3.08784 1.13283 -2.99241 -0.98335 -0.99588 -3.10216 1.09334 3.08614 0.97985 -1.10783 1.05106 -1.05522 3.14028 2.32181 -0.84630 -1.77764 1.33743 0.22617 -2.94195 -1.01680 1.12855 -3.14116 3.10307 -1.03477 0.97871 1.08690 -3.05094 -1.03746 -0.00723 3.12993 -3.12328 0.01389 -3.12678 0.02629 -0.00995 -3.14007 -3.04209 1.14986 -0.94946 1.09398 -0.99725 -3.09657 -0.93092 -3.02215 1.16171 3.12892 -0.01074 -0.00842 3.13511 0.00064 -3.13689 3.13081 -0.00673 3.14056 -0.00167 -0.00297 3.13799 -3.13681 0.00542 0.00076 -3.14020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.001292 0.000329 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.741899e-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 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7623 1.7555 1.3561 1.4554 1.3506 1.324 1.3213 1.3612 1.5411 1.5444 1.5182 1.0892 1.5357 1.0969 1.0948 1.0918 1.0928 1.4007 1.4015 1.5327 1.0952 1.0952 1.3941 1.3892 1.0838 1.093 1.093 1.0947 1.3881 1.081 1.3911 1.082 1.0794 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 120.861 109.4471 129.5523 102.5518 102.5996 111.9014 113.6091 107.8298 108.48 105.97 108.7295 114.4225 110.0032 107.6539 109.4277 108.9458 106.0337 112.2122 108.3308 107.161 110.0223 110.751 108.2257 123.2208 120.3633 116.3997 113.8247 109.6183 108.0437 109.4315 109.4005 106.2377 120.9483 116.6432 122.4081 122.6957 118.8761 118.425 110.8517 111.8105 111.0928 107.4083 107.849 107.6433 118.8461 120.3926 120.7612 118.702 120.984 120.3135 110.448 122.9457 126.6058 119.2712 119.7848 120.944 114.9512 121.6948 123.3535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 176.5421 0.4446 -63.9945 57.6663 174.2269 111.2312 -127.108 -10.5474 -0.5127 179.7337 -176.1673 4.0792 -0.2498 179.4936 0.3318 -179.9258 -0.0441 -179.7827 -178.9448 -55.2987 59.8087 -55.6769 67.9691 -176.9234 64.9 -171.4539 -56.3465 -57.0496 -177.738 62.6553 176.8305 56.1421 -63.4646 60.2283 -60.4601 179.9332 133.0152 -48.5033 -101.8648 76.6167 12.9464 -168.5721 -58.2555 64.665 -179.9736 177.7903 -59.2892 56.0722 62.2768 -174.8027 -59.4413 -0.4135 179.3327 -178.9508 0.7954 -179.152 1.5068 -0.5701 -179.9113 -174.2987 65.8823 -54.4001 62.6786 -57.1403 -177.4227 -53.3358 -173.1547 66.5629 179.2741 -0.6152 -0.4824 179.6283 0.0371 -179.731 179.3811 -0.387 179.9413 -0.0953 -0.1698 179.7936 -179.7264 0.3103 0.0432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0376798147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.339403 0.000000 4.801350 8.077209 0.000000 4.698402 8.766299 1.333667 0.000000 6.792515 10.197685 2.173703 2.241987 0.000000 3.116234 6.037569 2.474917 3.037869 4.455790 0.000000 4.374505 6.786078 2.974106 3.586303 4.412956 1.531072 0.000000 3.888551 6.645116 1.441440 2.414605 3.580195 1.534316 2.545919 0.000000 2.721876 4.528817 3.763232 4.394647 5.847551 1.509414 2.538960 2.461165 0.000000 4.548567 6.698960 4.414010 4.796996 5.748452 2.567307 1.526456 3.925302 3.042165 0.000000 1.731195 3.976527 4.680018 5.046596 6.812745 2.554802 3.726602 3.419033 1.393217 3.932709 0.000000 3.987004 3.975326 4.490868 5.385248 6.463586 2.517884 3.016581 3.157649 1.394055 3.447299 2.369858 0.000000 4.108556 7.193878 4.865311 4.839549 6.150124 3.084808 2.553835 4.516446 3.613505 1.522973 4.057843 4.415664 0.000000 2.665252 2.688804 5.939634 6.387193 8.095883 3.834619 4.872870 4.592119 2.435080 4.907866 1.388015 2.755753 5.098341 0.000000 4.493609 2.697580 5.785480 6.657742 7.795340 3.808237 4.345066 4.394729 2.436736 4.523638 2.763571 1.382505 5.392535 2.403868 0.000000 6.122436 9.038363 1.340113 2.185188 1.308771 3.540456 3.583737 2.515318 4.812068 5.051095 5.875399 5.286466 5.680740 7.085746 6.593942 0.000000 3.958070 1.724371 6.398648 7.078398 8.518140 4.313230 5.111915 4.980146 2.804463 5.146389 2.388940 2.382916 5.675231 1.382306 1.385286 7.385275 0.000000 5.987299 9.985204 2.066500 1.311962 1.348425 4.142432 4.344787 3.451521 5.568401 5.552933 6.320243 6.443858 5.634092 7.661936 7.761182 2.072691 8.288831 0.000000 2.551520 6.496801 2.687950 2.735165 4.549945 1.090612 2.134615 2.117492 2.130122 2.829077 2.644704 3.395473 2.768423 4.027272 4.561229 3.892809 4.799999 3.919447 0.000000 5.153067 6.760956 3.245749 4.157795 4.550248 2.171401 1.095598 2.756397 2.866371 2.154468 4.214811 2.841021 3.486818 5.196259 4.142472 3.557002 5.155837 4.787907 3.047822 0.000000 4.906019 7.838239 2.627421 3.034114 3.619440 2.140454 1.093603 2.770788 3.459314 2.143155 4.561932 4.051203 2.805657 5.804381 5.404364 3.040625 6.145125 3.547570 2.411124 1.744626 0.000000 3.492231 6.429558 2.068041 2.697200 4.157568 2.164229 3.485438 1.091046 2.662448 4.723784 3.218331 3.478691 5.123792 4.308513 4.505551 3.215726 4.842742 3.842218 2.447205 3.768366 3.752157 0.000000 4.679110 6.499796 2.051794 3.283845 3.882866 2.175542 2.828149 1.092043 2.727468 4.239458 3.855997 2.912210 5.124804 4.825191 4.095622 2.623124 4.912563 4.103763 3.039302 2.596498 3.180366 1.760175 0.000000 4.489130 5.788729 5.030142 5.541804 6.568641 2.862039 2.161656 4.256424 2.760598 1.093363 3.559892 2.873843 2.151593 4.279522 3.722918 5.727114 4.338587 6.409021 3.276814 2.485430 3.052192 4.950248 4.429174 0.000000 5.633797 7.503849 4.976586 5.386130 5.980429 3.484614 2.134150 4.678538 4.036195 1.092928 4.998311 4.228345 2.147577 5.913050 5.269578 5.369179 6.019970 5.937313 3.792253 2.429721 2.438867 5.583298 4.870954 1.744697 0.000000 4.859237 4.819289 4.308107 5.360900 6.068747 2.703334 2.754838 3.143652 2.140569 3.362458 3.357065 1.083110 4.603934 3.838727 2.121843 4.851790 3.357049 6.259413 3.737842 2.202781 3.729006 3.721613 2.630001 2.912843 3.921348 0.000000 4.798570 7.497060 5.946516 5.901468 7.155192 4.109648 3.493138 5.575059 4.432279 2.166183 4.742654 5.097275 1.089857 5.599686 5.909279 6.717595 6.122292 6.647404 3.815921 4.302235 3.762962 6.168993 6.132184 2.513053 2.450737 5.301159 0.000000 3.092484 6.599731 4.814263 4.711427 6.348167 2.845206 2.889311 4.296578 3.149766 2.183116 3.265560 4.168420 1.090565 4.315775 5.044428 5.830631 5.093474 5.687769 2.314586 3.878672 3.276184 4.688642 5.013436 2.500613 3.069689 4.597551 1.753133 0.000000 4.533741 8.147917 4.612934 4.367334 5.589477 3.367004 2.783315 4.592066 4.251204 2.172691 4.745114 5.156801 1.091683 5.915025 6.254611 5.339607 6.571375 4.991490 2.877634 3.776908 2.594920 5.230116 5.299377 3.068397 2.542789 5.252187 1.760156 1.759981 0.000000 2.785026 2.838791 6.729240 7.034171 8.883413 4.699685 5.795686 5.435588 3.408413 5.742766 2.145946 3.836325 5.712291 1.080595 3.385385 7.937966 2.144565 8.335839 4.706019 6.207934 6.674724 5.019562 5.761856 5.136293 6.765353 4.919318 6.128380 4.817467 6.507860 0.000000 5.574332 2.850835 6.487918 7.469727 8.393497 4.663133 4.994493 5.138859 3.411791 5.151759 3.844354 2.145356 6.175893 3.384524 1.080796 7.145971 2.146500 8.500079 5.507393 4.586074 6.049160 5.320558 4.650698 4.296308 5.742172 2.446238 6.626814 5.946955 7.052138 4.280608 0.000000 6.689160 8.961170 2.131753 3.212973 2.135733 3.905360 3.797176 2.854172 4.991745 5.276859 6.176450 5.178378 6.150973 7.272890 6.429750 1.079622 7.371655 3.131086 4.497074 3.447133 3.423766 3.614965 2.520857 5.837084 5.499907 4.569382 7.150220 6.366347 5.933662 8.198123 6.831421 0.000000 6.510950 10.845476 3.105622 2.091864 2.140659 4.998198 5.179857 4.434867 6.427097 6.241663 7.063330 7.392548 6.110891 8.424341 8.701631 3.114341 9.150455 1.078831 4.600394 5.718526 4.313390 4.728854 5.155226 7.157177 6.591986 7.258507 7.063015 6.158877 5.334090 9.021884 9.481276 4.143583 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6234745 0.1707107 0.1680365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.395282 0.000000 4.837598 8.164488 0.000000 4.717866 8.850274 1.356119 0.000000 6.829117 10.303625 2.194762 2.264147 0.000000 3.148029 6.087938 2.490527 3.069084 4.474658 0.000000 4.410229 6.844682 2.981653 3.615904 4.403649 1.541149 0.000000 3.933675 6.722049 1.455365 2.445800 3.614745 1.544415 2.556563 0.000000 2.757959 4.570123 3.794478 4.433170 5.887198 1.518230 2.560144 2.485298 0.000000 4.586185 6.758229 4.426197 4.822390 5.727385 2.586644 1.535723 3.948407 3.073823 0.000000 1.762266 4.012011 4.716815 5.081045 6.857673 2.568488 3.748523 3.453396 1.400694 3.960194 0.000000 4.029879 4.013193 4.534754 5.439323 6.520553 2.533870 3.046534 3.188386 1.401535 3.487934 2.381590 0.000000 4.132571 7.246119 4.874948 4.852878 6.119801 3.108084 2.570838 4.542314 3.645441 1.532701 4.081320 4.456316 0.000000 2.693037 2.718667 5.989424 6.431550 8.157231 3.855666 4.902185 4.637727 2.449185 4.940321 1.394089 2.772177 5.123564 0.000000 4.537014 2.728187 5.840462 6.718242 7.866796 3.829934 4.378734 4.436770 2.449024 4.564910 2.776094 1.389219 5.431963 2.418193 0.000000 6.165073 9.142298 1.350649 2.209740 1.321289 3.551498 3.567850 2.538851 4.846819 5.034083 5.919329 5.336802 5.661514 7.147127 6.660422 0.000000 3.991820 1.755467 6.451761 7.130420 8.586701 4.332486 5.141097 5.024288 2.814678 5.180214 2.395277 2.391937 5.704061 1.388052 1.391113 7.451770 0.000000 6.011808 10.079644 2.091035 1.323997 1.361201 4.170193 4.358032 3.488284 5.609324 5.554690 6.359984 6.501919 5.621439 7.713955 7.828660 2.093640 8.349109 0.000000 2.570614 6.538697 2.691326 2.749899 4.553930 1.089158 2.142270 2.120636 2.133830 2.845764 2.650703 3.407273 2.790578 4.039335 4.577090 3.891353 4.811542 3.931286 0.000000 5.189131 6.816502 3.262019 4.198695 4.560110 2.176011 1.096948 2.765227 2.880064 2.163885 4.232412 2.864035 3.504810 5.222616 4.171442 3.555610 5.181680 4.818561 3.051762 0.000000 4.931877 7.895052 2.610455 3.046974 3.579812 2.144091 1.094808 2.763510 3.475419 2.156111 4.579101 4.077863 2.826464 5.829525 5.436116 2.991389 6.171577 3.539713 2.415342 1.750802 0.000000 3.543887 6.516243 2.075970 2.713050 4.195849 2.175311 3.499143 1.091823 2.690229 4.752427 3.262033 3.511519 5.153946 4.364860 4.552915 3.245053 4.896228 3.873626 2.451265 3.779304 3.746109 0.000000 4.737557 6.598751 2.061728 3.313873 3.916020 2.185239 2.833519 1.092764 2.761281 4.261497 3.903992 2.955754 5.150910 4.889862 4.155760 2.644819 4.977526 4.139074 3.042902 2.599102 3.164308 1.769894 0.000000 4.524223 5.842328 5.044418 5.567412 6.558457 2.872183 2.165057 4.277138 2.783693 1.095246 3.580415 2.907402 2.160014 4.306469 3.758574 5.719688 4.367283 6.416526 3.284252 2.487904 3.060566 4.978478 4.453595 0.000000 5.673013 7.566494 4.986216 5.411923 5.947683 3.505240 2.144694 4.700136 4.069388 1.095161 5.028186 4.271887 2.159555 5.948637 5.314965 5.342178 6.057741 5.934407 3.811353 2.443095 2.456585 5.609731 4.889071 1.752068 0.000000 4.900921 4.858277 4.348909 5.417637 6.124752 2.716596 2.785964 3.165833 2.146149 3.405314 3.368515 1.083785 4.647580 3.855855 2.130233 4.898070 3.368158 6.319718 3.748870 2.230206 3.758200 3.742336 2.659749 2.947675 3.969544 0.000000 4.821810 7.544040 5.959166 5.916766 7.122859 4.134494 3.512121 5.604003 4.464848 2.176351 4.765791 5.138301 1.093024 5.622729 5.947940 6.698980 6.149302 6.634236 3.840452 4.322217 3.788671 6.203059 6.161921 2.523503 2.464548 5.346286 0.000000 3.107898 6.641162 4.818173 4.716276 6.323348 2.856185 2.896136 4.313908 3.168373 2.188330 3.278202 4.194087 1.093041 4.330179 5.069957 5.814014 5.110344 5.674382 2.326408 3.885000 3.285263 4.712125 5.033008 2.502760 3.079017 4.624054 1.761906 0.000000 4.554050 8.202716 4.612970 4.370681 5.541239 3.389595 2.798830 4.612132 4.282207 2.180628 4.768900 5.197167 1.094686 5.941247 6.294837 5.305730 6.601367 4.963553 2.901372 3.795065 2.615073 5.252422 5.316562 3.076750 2.552845 5.295858 1.768199 1.765897 0.000000 2.805887 2.863366 6.778323 7.074119 8.943584 4.720915 5.823378 5.482090 3.423230 5.771895 2.153373 3.853189 5.732719 1.081031 3.399831 7.999575 2.151799 8.384266 4.718797 6.233150 6.698087 5.078727 5.827612 5.160555 6.797337 4.936882 6.145932 4.829498 6.529561 0.000000 5.618856 2.870441 6.551057 7.539637 8.477244 4.689774 5.035116 5.185409 3.427501 5.199129 3.858117 2.156007 6.220706 3.397282 1.082024 7.223497 2.150682 8.578721 5.527767 4.624319 6.089439 5.370126 4.716006 4.337984 5.795723 2.462275 6.670672 5.976210 7.098560 4.292672 0.000000 6.737457 9.074476 2.138943 3.237354 2.147510 3.909414 3.767682 2.873476 5.024862 5.248151 6.222848 5.228406 6.123826 7.340530 6.500771 1.079397 7.445250 3.151776 4.489980 3.429192 3.360363 3.646751 2.542240 5.820629 5.457384 4.613007 7.122776 6.344148 5.891511 8.267161 6.915387 0.000000 6.528834 10.933796 3.131097 2.102178 2.152431 5.028859 5.198096 4.472761 6.467487 6.245312 7.100138 7.449519 6.098091 8.471212 8.766112 3.135327 9.205989 1.079224 4.617682 5.753258 4.316870 4.760701 5.191002 7.164929 6.591702 7.319092 7.048177 6.145751 5.307634 9.064247 9.556806 4.164436 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6209376 0.1678015 0.1651654 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= 512 512 512 512 512 MxSgAt= 33 MxSgA2= 33. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1522.5967443832 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0373684938 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1523.9878922463 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0375615695 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1523.9381635573 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0375245980 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1523.9027255573 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0375226521 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1523.9446266052 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0375293111 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1523.9791289662 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0375340194 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1524.0100547491 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0375395843 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1524.0079229881 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0375416209 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1524.0061291810 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0375423896 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= 502 RedAO= T EigKep= 2.55D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 9.25D-07 NBFU= 499 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= 512 512 512 512 512 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1588.82791216565 -1588.99848115188 -0.170568986228 -1589.28797150908 -0.289490357207 -1589.30702885329 -0.019057344203 -1589.32192176345 -0.014892910169 -1589.32258300476 -0.000661241302 -1589.32266824775 -0.000085242996 -1589.32267660203 -0.000008354280 -1589.32267721433 -0.000000612296 -1589.32267735823 -0.000000143900 -1589.32267736586 -0.000000007628 -1589.32267736775 -0.000000001898 -1589.32267736788 -0.000000000127 -1589.32267736791 -0.000000000029 -1589.32267736789 0.000000000015 -1589.32267736779 0.000000000106 -1589.32267737 16 1.584747260431e+03 -6.811775605313e+03 2.102156659675e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -7.45230659e-01 -3.83707833e-01 7.73934845e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 7 7 7 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 -0.003272141 -0.005279108 0.013039947 0.011463157 0.009135275 -0.000235638 0.008562284 0.006194820 -0.005826549 0.001696877 0.003230993 0.018654587 -0.010324619 -0.009652804 -0.006409505 -0.000816221 0.000099494 0.003037661 -0.002665521 -0.001728882 -0.003242518 0.007026484 0.001697800 -0.001920924 -0.001225290 -0.000582613 -0.001011699 -0.001307590 0.002876949 -0.002220224 0.001618140 0.002329157 -0.004299716 -0.001906946 -0.000787899 -0.005139781 -0.000971801 0.001039982 0.003738948 0.002623897 0.001410774 0.004466559 0.000488060 0.001330259 -0.005282826 0.005009028 0.002837096 -0.015694711 -0.004976713 -0.003963505 0.000173472 -0.011650079 -0.009827491 0.009330329 0.000311849 -0.000229271 -0.000928321 0.000734228 -0.000177113 -0.000828063 -0.000383260 -0.001253665 0.000327342 0.000355074 -0.000621469 0.001030486 -0.000324584 0.000346004 -0.000868358 0.001312812 0.000469697 -0.000115173 -0.001381957 0.000442106 -0.000975692 -0.000321690 -0.000196551 -0.000357399 -0.000991439 0.002054590 0.000383720 0.001613808 -0.000463932 0.000702592 -0.001272657 -0.001687937 0.000170039 0.000287866 0.000105000 0.000456954 0.000701148 0.000692738 -0.000632515 0.000253126 0.000378385 0.000127516 -0.000265330 -0.000218880 0.000349460 0.018654587 0.004577155 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1589.32531021629 -1589.32531549553 -0.000005279235 -1589.32531555108 -0.000000055548 -1589.32531556829 -0.000000017212 -1589.32531557955 -0.000000011260 -1589.32531558000 -0.000000000446 -1589.32531558000 -0.000000000009 -1589.32531558006 -0.000000000058 -1589.32531558013 -0.000000000072 -1589.32531558016 -0.000000000028 -1589.32531558 10 1.584225619005e+03 -6.788223657957e+03 2.090704136580e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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) PT42896.900S Tue Jul 27 18:53:51 2021 -7.11397129e-01 -5.06839501e-01 7.57412545e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1589.3253156 1.907E-9 1.488E-5 -1.528852,-6.5332338,8.0620858,-8.5059561,-2.5520667,-1.8756418 C01 [X(C13H15Cl2N3)] 0.3617891 0.7319044 -0.8185783 0.000001772 0.000000688 -0.000004607 0.000003122 0.000002021 0.000000160 -0.000023629 -0.000014936 0.000065648 0.000019754 0.000020291 -0.000040777 0.000021682 0.000023981 0.000015255 -0.000002780 0.000008058 0.000019053 -0.000013945 -0.000014209 -0.000013457 0.000053584 0.000011805 -0.000025923 0.000000372 0.000006258 -0.000038431 0.000000780 0.000017597 -0.000008165 0.000013586 0.000006055 0.000006530 -0.000001163 -0.000001040 0.000023340 -0.000007686 0.000001551 0.000020557 -0.000008104 -0.000006811 -0.000005581 0.000003210 0.000001071 0.000003608 -0.000029570 -0.000029278 -0.000022737 -0.000019990 -0.000016456 -0.000003117 -0.000019219 -0.000026046 -0.000010743 0.000002655 0.000000308 -0.000003955 0.000003369 0.000003723 0.000005766 0.000006242 0.000005411 0.000003137 -0.000014387 0.000000683 0.000004035 -0.000010830 -0.000001076 0.000003884 0.000001112 -0.000005473 0.000002943 0.000002689 -0.000005018 0.000005890 -0.000000644 -0.000001338 0.000002005 0.000003553 -0.000004022 -0.000003663 -0.000000216 0.000000216 -0.000005234 0.000003558 0.000001778 -0.000003157 0.000002031 -0.000000191 0.000000164 0.000002477 0.000002003 0.000003215 0.000004897 0.000010778 0.000004668 0.000001720 0.000001616 -0.000000311 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ02 PAULAPLA Optimization penconazole CONF43 gas EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization penconazole CONF43 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 14 14 14 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 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 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 14.2400000 14.2400000 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 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/penconazole/gas/CONF43/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7623 1.7555 1.3561 1.4554 1.3506 1.324 1.3213 1.3612 1.5411 1.5444 1.5182 1.0892 1.5357 1.0969 1.0948 1.0918 1.0928 1.4007 1.4015 1.5327 1.0952 1.0952 1.3941 1.3892 1.0838 1.093 1.093 1.0947 1.3881 1.081 1.3911 1.082 1.0794 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 120.861 109.4471 129.5523 102.5518 102.5996 111.9014 113.6091 107.8298 108.48 105.97 108.7295 114.4225 110.0032 107.6539 109.4277 108.9458 106.0337 112.2122 108.3308 107.161 110.0223 110.751 108.2257 123.2208 120.3633 116.3997 113.8247 109.6183 108.0437 109.4315 109.4005 106.2377 120.9483 116.6432 122.4081 122.6957 118.8761 118.425 110.8517 111.8105 111.0928 107.4083 107.849 107.6433 118.8461 120.3926 120.7612 118.702 120.984 120.3135 110.448 122.9457 126.6058 119.2712 119.7848 120.944 114.9512 121.6948 123.3535 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 14 176.5421 0.4446 -63.9945 57.6663 174.2269 111.2312 -127.108 -10.5474 -0.5127 179.7337 -176.1673 4.0792 -0.2498 179.4936 0.3318 -179.9258 -0.0441 -179.7827 -178.9448 -55.2987 59.8087 -55.6769 67.9691 -176.9234 64.9 -171.4539 -56.3465 -57.0496 -177.738 62.6553 176.8305 56.1421 -63.4646 60.2283 -60.4601 179.9332 133.0152 -48.5033 -101.8648 76.6167 12.9464 -168.5721 -58.2555 64.665 -179.9736 177.7903 -59.2892 56.0722 62.2768 -174.8027 -59.4413 -0.4135 179.3327 -178.9508 0.7954 -179.152 1.5068 -0.5701 -179.9113 -174.2987 65.8823 -54.4001 62.6786 -57.1403 -177.4227 -53.3358 -173.1547 66.5629 179.2741 -0.6152 -0.4824 179.6283 0.0371 -179.731 179.3811 -0.387 179.9413 -0.0953 -0.1698 179.7936 -179.7264 0.3103 0.0432 -179.92 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00146 0.00221 0.00252 0.00357 0.00381 0.00517 0.00767 0.01421 0.01685 0.01751 0.02035 0.02197 0.02270 0.02457 0.02672 0.02921 0.03093 0.03566 0.03697 0.03857 0.03907 0.04183 0.04257 0.04344 0.04570 0.04590 0.04787 0.05129 0.05410 0.05793 0.07198 0.07246 0.07515 0.08309 0.10592 0.10845 0.11369 0.11616 0.11762 0.11906 0.12148 0.12315 0.12459 0.14169 0.15519 0.16025 0.16082 0.16676 0.16799 0.18099 0.18725 0.19629 0.20617 0.21771 0.22796 0.23389 0.23577 0.24257 0.24842 0.25731 0.25818 0.26800 0.28631 0.29213 0.30907 0.32139 0.32356 0.32769 0.32989 0.33069 0.33190 0.33293 0.33407 0.33448 0.34137 0.34670 0.34925 0.35458 0.36176 0.36365 0.36494 0.36610 0.36917 0.37386 0.41112 0.41662 0.44200 0.46191 0.46398 0.48572 0.50603 0.50940 0.59876 Angle between quadratic step and forces= 76.86 degrees. 1 2 0.00066690 0.00000020 0.00000012 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 3.33020 3.31735 2.56269 2.75024 2.55236 2.50199 2.49687 2.57230 2.91235 2.91852 2.86904 2.05821 2.90210 2.07293 2.06889 2.06325 2.06503 2.64693 2.64852 2.89638 2.06972 2.06955 2.63445 2.62524 2.04806 2.06552 2.06555 2.06866 2.62304 2.04285 2.62882 2.04473 2.03977 2.03944 2.10942 1.91021 2.26111 1.78987 1.79070 1.95305 1.98285 1.88198 1.89333 1.84953 1.89769 1.99705 1.91992 1.87892 1.90987 1.90146 1.85064 1.95847 1.89073 1.87031 1.92025 1.93297 1.88889 2.15061 2.10074 2.03156 1.98662 1.91320 1.88572 1.90994 1.90940 1.85420 2.11095 2.03581 2.13642 2.14144 2.07478 2.06691 1.93473 1.95146 1.93894 1.87463 1.88232 1.87873 2.07426 2.10125 2.10768 2.07174 2.11157 2.09987 1.92768 2.14581 2.20969 2.08168 2.09064 2.11087 2.00628 2.12397 2.15292 3.08124 0.00776 -1.11691 1.00647 3.04083 1.94135 -2.21845 -0.18409 -0.00895 3.13694 -3.07470 0.07119 -0.00436 3.13275 0.00579 -3.14030 -0.00077 -3.13780 -3.12318 -0.96514 1.04386 -0.97175 1.18629 -3.08790 1.13272 -2.99244 -0.98343 -0.99570 -3.10211 1.09354 3.08628 0.97986 -1.10767 1.05118 -1.05523 3.14043 2.32155 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0.00077 0.00023 0.00020 0.00026 0.00026 0.00022 0.00028 0.00019 0.00016 0.00022 -0.00013 -0.00012 0.00002 0.00002 0.00013 0.00009 -0.00002 -0.00005 0.00005 0.00006 0.00006 0.00009 0.00010 0.00010 0.00002 0.00003 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00004 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 3.33018 3.31739 2.56254 2.75034 2.55243 2.50205 2.49682 2.57226 2.91235 2.91856 2.86902 2.05820 2.90214 2.07292 2.06886 2.06321 2.06499 2.64697 2.64844 2.89642 2.06970 2.06953 2.63439 2.62525 2.04805 2.06550 2.06554 2.06864 2.62303 2.04285 2.62878 2.04472 2.03976 2.03943 2.10952 1.91023 2.26101 1.78990 1.79075 1.95308 1.98293 1.88198 1.89325 1.84951 1.89767 1.99700 1.91993 1.87890 1.90987 1.90148 1.85069 1.95844 1.89063 1.87030 1.92023 1.93298 1.88906 2.15047 2.10086 2.03157 1.98660 1.91318 1.88571 1.90993 1.90939 1.85426 2.11093 2.03583 2.13642 2.14144 2.07477 2.06692 1.93469 1.95142 1.93891 1.87466 1.88236 1.87876 2.07423 2.10128 2.10768 2.07172 2.11161 2.09985 1.92764 2.14571 2.20983 2.08165 2.09063 2.11091 2.00622 2.12398 2.15297 3.08136 0.00779 -1.11749 1.00577 3.04027 1.94089 -2.21903 -0.18453 -0.00895 3.13686 -3.07481 0.07100 -0.00440 3.13274 0.00577 -3.14023 -0.00073 -3.13779 -3.12310 -0.96510 1.04396 -0.97169 1.18631 -3.08782 1.13280 -2.99239 -0.98333 -0.99578 -3.10203 1.09343 3.08614 0.97988 -1.10784 1.05111 -1.05514 3.14032 2.32251 -0.84574 -1.77688 1.33805 0.22688 -2.94137 -1.01652 1.12881 -3.14087 3.10328 -1.03457 0.97893 1.08713 -3.05073 -1.03723 -0.00735 3.12982 -3.12326 0.01391 -3.12667 0.02639 -0.00997 -3.14010 -3.04203 1.14993 -0.94940 1.09404 -0.99718 -3.09651 -0.93086 -3.02209 1.16177 3.12892 -0.01074 -0.00843 3.13510 0.00065 -3.13689 3.13083 -0.00671 3.14056 -0.00167 -0.00298 3.13798 -3.13680 0.00543 0.00077 -3.14019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.002997 0.000667 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.691800e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1524.0061291810 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0375423896 0.000000 5.395282 0.000000 4.837598 8.164488 0.000000 4.717866 8.850274 1.356119 0.000000 6.829117 10.303625 2.194762 2.264147 0.000000 3.148029 6.087938 2.490527 3.069084 4.474658 0.000000 4.410229 6.844682 2.981653 3.615904 4.403649 1.541149 0.000000 3.933675 6.722049 1.455365 2.445800 3.614745 1.544415 2.556563 0.000000 2.757959 4.570123 3.794478 4.433170 5.887198 1.518230 2.560144 2.485298 0.000000 4.586185 6.758229 4.426197 4.822390 5.727385 2.586644 1.535723 3.948407 3.073823 0.000000 1.762266 4.012011 4.716815 5.081045 6.857673 2.568488 3.748523 3.453396 1.400694 3.960194 0.000000 4.029879 4.013193 4.534754 5.439323 6.520553 2.533870 3.046534 3.188386 1.401535 3.487934 2.381590 0.000000 4.132571 7.246119 4.874948 4.852878 6.119801 3.108084 2.570838 4.542314 3.645441 1.532701 4.081320 4.456316 0.000000 2.693037 2.718667 5.989424 6.431550 8.157231 3.855666 4.902185 4.637727 2.449185 4.940321 1.394089 2.772177 5.123564 0.000000 4.537014 2.728187 5.840462 6.718242 7.866796 3.829934 4.378734 4.436770 2.449024 4.564910 2.776094 1.389219 5.431963 2.418193 0.000000 6.165073 9.142298 1.350649 2.209740 1.321289 3.551498 3.567850 2.538851 4.846819 5.034083 5.919329 5.336802 5.661514 7.147127 6.660422 0.000000 3.991820 1.755467 6.451761 7.130420 8.586701 4.332486 5.141097 5.024288 2.814678 5.180214 2.395277 2.391937 5.704061 1.388052 1.391113 7.451770 0.000000 6.011808 10.079644 2.091035 1.323997 1.361201 4.170193 4.358032 3.488284 5.609324 5.554690 6.359984 6.501919 5.621439 7.713955 7.828660 2.093640 8.349109 0.000000 2.570614 6.538697 2.691326 2.749899 4.553930 1.089158 2.142270 2.120636 2.133830 2.845764 2.650703 3.407273 2.790578 4.039335 4.577090 3.891353 4.811542 3.931286 0.000000 5.189131 6.816502 3.262019 4.198695 4.560110 2.176011 1.096948 2.765227 2.880064 2.163885 4.232412 2.864035 3.504810 5.222616 4.171442 3.555610 5.181680 4.818561 3.051762 0.000000 4.931877 7.895052 2.610455 3.046974 3.579812 2.144091 1.094808 2.763510 3.475419 2.156111 4.579101 4.077863 2.826464 5.829525 5.436116 2.991389 6.171577 3.539713 2.415342 1.750802 0.000000 3.543887 6.516243 2.075970 2.713050 4.195849 2.175311 3.499143 1.091823 2.690229 4.752427 3.262033 3.511519 5.153946 4.364860 4.552915 3.245053 4.896228 3.873626 2.451265 3.779304 3.746109 0.000000 4.737557 6.598751 2.061728 3.313873 3.916020 2.185239 2.833519 1.092764 2.761281 4.261497 3.903992 2.955754 5.150910 4.889862 4.155760 2.644819 4.977526 4.139074 3.042902 2.599102 3.164308 1.769894 0.000000 4.524223 5.842328 5.044418 5.567412 6.558457 2.872183 2.165057 4.277138 2.783693 1.095246 3.580415 2.907402 2.160014 4.306469 3.758574 5.719688 4.367283 6.416526 3.284252 2.487904 3.060566 4.978478 4.453595 0.000000 5.673013 7.566494 4.986216 5.411923 5.947683 3.505240 2.144694 4.700136 4.069388 1.095161 5.028186 4.271887 2.159555 5.948637 5.314965 5.342178 6.057741 5.934407 3.811353 2.443095 2.456585 5.609731 4.889071 1.752068 0.000000 4.900921 4.858277 4.348909 5.417637 6.124752 2.716596 2.785964 3.165833 2.146149 3.405314 3.368515 1.083785 4.647580 3.855855 2.130233 4.898070 3.368158 6.319718 3.748870 2.230206 3.758200 3.742336 2.659749 2.947675 3.969544 0.000000 4.821810 7.544040 5.959166 5.916766 7.122859 4.134494 3.512121 5.604003 4.464848 2.176351 4.765791 5.138301 1.093024 5.622729 5.947940 6.698980 6.149302 6.634236 3.840452 4.322217 3.788671 6.203059 6.161921 2.523503 2.464548 5.346286 0.000000 3.107898 6.641162 4.818173 4.716276 6.323348 2.856185 2.896136 4.313908 3.168373 2.188330 3.278202 4.194087 1.093041 4.330179 5.069957 5.814014 5.110344 5.674382 2.326408 3.885000 3.285263 4.712125 5.033008 2.502760 3.079017 4.624054 1.761906 0.000000 4.554050 8.202716 4.612970 4.370681 5.541239 3.389595 2.798830 4.612132 4.282207 2.180628 4.768900 5.197167 1.094686 5.941247 6.294837 5.305730 6.601367 4.963553 2.901372 3.795065 2.615073 5.252422 5.316562 3.076750 2.552845 5.295858 1.768199 1.765897 0.000000 2.805887 2.863366 6.778323 7.074119 8.943584 4.720915 5.823378 5.482090 3.423230 5.771895 2.153373 3.853189 5.732719 1.081031 3.399831 7.999575 2.151799 8.384266 4.718797 6.233150 6.698087 5.078727 5.827612 5.160555 6.797337 4.936882 6.145932 4.829498 6.529561 0.000000 5.618856 2.870441 6.551057 7.539637 8.477244 4.689774 5.035116 5.185409 3.427501 5.199129 3.858117 2.156007 6.220706 3.397282 1.082024 7.223497 2.150682 8.578721 5.527767 4.624319 6.089439 5.370126 4.716006 4.337984 5.795723 2.462275 6.670672 5.976210 7.098560 4.292672 0.000000 6.737457 9.074476 2.138943 3.237354 2.147510 3.909414 3.767682 2.873476 5.024862 5.248151 6.222848 5.228406 6.123826 7.340530 6.500771 1.079397 7.445250 3.151776 4.489980 3.429192 3.360363 3.646751 2.542240 5.820629 5.457384 4.613007 7.122776 6.344148 5.891511 8.267161 6.915387 0.000000 6.528834 10.933796 3.131097 2.102178 2.152431 5.028859 5.198096 4.472761 6.467487 6.245312 7.100138 7.449519 6.098091 8.471212 8.766112 3.135327 9.205989 1.079224 4.617682 5.753258 4.316870 4.760701 5.191002 7.164929 6.591702 7.319092 7.048177 6.145751 5.307634 9.064247 9.556806 4.164436 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6209376 0.1678015 0.1651654 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= 502 RedAO= T EigKep= 2.55D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 9.25D-07 NBFU= 499 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= 512 512 512 512 512 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.32531558004 -1589.32531558 1 1.584225619015e+03 -6.788223658617e+03 2.090704137230e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10199 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= 830000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.49% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 2.41D+02 5.70D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 5.22D+01 9.55D-01. 99 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 5.21D-01 6.51D-02. 99 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 3.43D-03 5.48D-03. 99 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 8.70D-06 2.39D-04. 90 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 1.50D-08 1.08D-05. 36 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-11 4.37D-07. 3 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.51D-14 1.95D-08. 1 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.35D-17 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 625 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.535 12.995 166.265 1.799 -23.969 162.677 351.640 20.618 263.350 6.000 -62.631 262.986 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT47637S Tue Jul 27 19:43:42 2021 -7.11396764e-01 -5.06839587e-01 7.57412698e-01 2.59534870e+02 1.29954186e+01 1.66265389e+02 1.79929534e+00 -2.39694763e+01 1.62677189e+02 -4.1702 -0.2326 -0.0003 0.0015 0.0028 3.2941 20.0536 33.8004 38.0594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0246 33.7993 38.0568 47.2086 55.9524 86.7861 133.7942 149.1878 163.6476 170.2034 176.5605 217.9088 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0.0452954 0.0110776 0.0924811 -0.0490159 0.0351306 -0.0397504 0.1285886 0.0397029 0.0454011 0.0450465 0.0344518 0.0748483 -0.0592778 0.0372775 -0.0501377 0.0925326 0.0280632 0.0368877 0.0264314 0.0304831 205.926064|60.5466373|195.0059455|-0.2091155|-3.2918302|187.5454383 0.000001774 0.000000689 -0.000004603 0.000003123 0.000002021 0.000000161 -0.000023630 -0.000014937 0.000065650 0.000019752 0.000020290 -0.000040776 0.000021684 0.000023984 0.000015257 -0.000002776 0.000008059 0.000019058 -0.000013948 -0.000014213 -0.000013458 0.000053593 0.000011808 -0.000025922 0.000000377 0.000006265 -0.000038435 0.000000784 0.000017599 -0.000008167 0.000013570 0.000006045 0.000006513 -0.000001167 -0.000001046 0.000023354 -0.000007686 0.000001550 0.000020558 -0.000008109 -0.000006815 -0.000005582 0.000003193 0.000001060 0.000003602 -0.000029575 -0.000029282 -0.000022738 -0.000019969 -0.000016437 -0.000003122 -0.000019218 -0.000026044 -0.000010747 0.000002656 0.000000308 -0.000003957 0.000003368 0.000003722 0.000005768 0.000006242 0.000005412 0.000003136 -0.000014391 0.000000684 0.000004032 -0.000010831 -0.000001077 0.000003886 0.000001109 -0.000005475 0.000002943 0.000002689 -0.000005018 0.000005891 -0.000000640 -0.000001335 0.000002012 0.000003553 -0.000004022 -0.000003662 -0.000000217 0.000000216 -0.000005235 0.000003558 0.000001779 -0.000003157 0.000002035 -0.000000189 0.000000168 0.000002479 0.000002005 0.000003214 0.000004898 0.000010778 0.000004669 0.000001720 0.000001617 -0.000000312 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/gas/CONF43/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction penconazole CONF43 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 14 14 14 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 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 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 14.2400000 14.2400000 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 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 520 A 502 A 502 802 520 74 74 1524.0061291810 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0375423896 0.000000 5.395282 0.000000 4.837598 8.164488 0.000000 4.717866 8.850274 1.356119 0.000000 6.829117 10.303625 2.194762 2.264147 0.000000 3.148029 6.087938 2.490527 3.069084 4.474658 0.000000 4.410229 6.844682 2.981653 3.615904 4.403649 1.541149 0.000000 3.933675 6.722049 1.455365 2.445800 3.614745 1.544415 2.556563 0.000000 2.757959 4.570123 3.794478 4.433170 5.887198 1.518230 2.560144 2.485298 0.000000 4.586185 6.758229 4.426197 4.822390 5.727385 2.586644 1.535723 3.948407 3.073823 0.000000 1.762266 4.012011 4.716815 5.081045 6.857673 2.568488 3.748523 3.453396 1.400694 3.960194 0.000000 4.029879 4.013193 4.534754 5.439323 6.520553 2.533870 3.046534 3.188386 1.401535 3.487934 2.381590 0.000000 4.132571 7.246119 4.874948 4.852878 6.119801 3.108084 2.570838 4.542314 3.645441 1.532701 4.081320 4.456316 0.000000 2.693037 2.718667 5.989424 6.431550 8.157231 3.855666 4.902185 4.637727 2.449185 4.940321 1.394089 2.772177 5.123564 0.000000 4.537014 2.728187 5.840462 6.718242 7.866796 3.829934 4.378734 4.436770 2.449024 4.564910 2.776094 1.389219 5.431963 2.418193 0.000000 6.165073 9.142298 1.350649 2.209740 1.321289 3.551498 3.567850 2.538851 4.846819 5.034083 5.919329 5.336802 5.661514 7.147127 6.660422 0.000000 3.991820 1.755467 6.451761 7.130420 8.586701 4.332486 5.141097 5.024288 2.814678 5.180214 2.395277 2.391937 5.704061 1.388052 1.391113 7.451770 0.000000 6.011808 10.079644 2.091035 1.323997 1.361201 4.170193 4.358032 3.488284 5.609324 5.554690 6.359984 6.501919 5.621439 7.713955 7.828660 2.093640 8.349109 0.000000 2.570614 6.538697 2.691326 2.749899 4.553930 1.089158 2.142270 2.120636 2.133830 2.845764 2.650703 3.407273 2.790578 4.039335 4.577090 3.891353 4.811542 3.931286 0.000000 5.189131 6.816502 3.262019 4.198695 4.560110 2.176011 1.096948 2.765227 2.880064 2.163885 4.232412 2.864035 3.504810 5.222616 4.171442 3.555610 5.181680 4.818561 3.051762 0.000000 4.931877 7.895052 2.610455 3.046974 3.579812 2.144091 1.094808 2.763510 3.475419 2.156111 4.579101 4.077863 2.826464 5.829525 5.436116 2.991389 6.171577 3.539713 2.415342 1.750802 0.000000 3.543887 6.516243 2.075970 2.713050 4.195849 2.175311 3.499143 1.091823 2.690229 4.752427 3.262033 3.511519 5.153946 4.364860 4.552915 3.245053 4.896228 3.873626 2.451265 3.779304 3.746109 0.000000 4.737557 6.598751 2.061728 3.313873 3.916020 2.185239 2.833519 1.092764 2.761281 4.261497 3.903992 2.955754 5.150910 4.889862 4.155760 2.644819 4.977526 4.139074 3.042902 2.599102 3.164308 1.769894 0.000000 4.524223 5.842328 5.044418 5.567412 6.558457 2.872183 2.165057 4.277138 2.783693 1.095246 3.580415 2.907402 2.160014 4.306469 3.758574 5.719688 4.367283 6.416526 3.284252 2.487904 3.060566 4.978478 4.453595 0.000000 5.673013 7.566494 4.986216 5.411923 5.947683 3.505240 2.144694 4.700136 4.069388 1.095161 5.028186 4.271887 2.159555 5.948637 5.314965 5.342178 6.057741 5.934407 3.811353 2.443095 2.456585 5.609731 4.889071 1.752068 0.000000 4.900921 4.858277 4.348909 5.417637 6.124752 2.716596 2.785964 3.165833 2.146149 3.405314 3.368515 1.083785 4.647580 3.855855 2.130233 4.898070 3.368158 6.319718 3.748870 2.230206 3.758200 3.742336 2.659749 2.947675 3.969544 0.000000 4.821810 7.544040 5.959166 5.916766 7.122859 4.134494 3.512121 5.604003 4.464848 2.176351 4.765791 5.138301 1.093024 5.622729 5.947940 6.698980 6.149302 6.634236 3.840452 4.322217 3.788671 6.203059 6.161921 2.523503 2.464548 5.346286 0.000000 3.107898 6.641162 4.818173 4.716276 6.323348 2.856185 2.896136 4.313908 3.168373 2.188330 3.278202 4.194087 1.093041 4.330179 5.069957 5.814014 5.110344 5.674382 2.326408 3.885000 3.285263 4.712125 5.033008 2.502760 3.079017 4.624054 1.761906 0.000000 4.554050 8.202716 4.612970 4.370681 5.541239 3.389595 2.798830 4.612132 4.282207 2.180628 4.768900 5.197167 1.094686 5.941247 6.294837 5.305730 6.601367 4.963553 2.901372 3.795065 2.615073 5.252422 5.316562 3.076750 2.552845 5.295858 1.768199 1.765897 0.000000 2.805887 2.863366 6.778323 7.074119 8.943584 4.720915 5.823378 5.482090 3.423230 5.771895 2.153373 3.853189 5.732719 1.081031 3.399831 7.999575 2.151799 8.384266 4.718797 6.233150 6.698087 5.078727 5.827612 5.160555 6.797337 4.936882 6.145932 4.829498 6.529561 0.000000 5.618856 2.870441 6.551057 7.539637 8.477244 4.689774 5.035116 5.185409 3.427501 5.199129 3.858117 2.156007 6.220706 3.397282 1.082024 7.223497 2.150682 8.578721 5.527767 4.624319 6.089439 5.370126 4.716006 4.337984 5.795723 2.462275 6.670672 5.976210 7.098560 4.292672 0.000000 6.737457 9.074476 2.138943 3.237354 2.147510 3.909414 3.767682 2.873476 5.024862 5.248151 6.222848 5.228406 6.123826 7.340530 6.500771 1.079397 7.445250 3.151776 4.489980 3.429192 3.360363 3.646751 2.542240 5.820629 5.457384 4.613007 7.122776 6.344148 5.891511 8.267161 6.915387 0.000000 6.528834 10.933796 3.131097 2.102178 2.152431 5.028859 5.198096 4.472761 6.467487 6.245312 7.100138 7.449519 6.098091 8.471212 8.766112 3.135327 9.205989 1.079224 4.617682 5.753258 4.316870 4.760701 5.191002 7.164929 6.591702 7.319092 7.048177 6.145751 5.307634 9.064247 9.556806 4.164436 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6209376 0.1678015 0.1651654 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= 502 RedAO= T EigKep= 2.55D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 9.25D-07 NBFU= 499 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= 512 512 512 512 512 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.32531558015 -1589.32531558 1 1.584225619009e+03 -6.788223658209e+03 2.090704136828e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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. PT384.100S Tue Jul 27 19:44:07 2021 GINC-DEPAZ02 PAULAPLA 27-Jul-2021 0 Wavefunction penconazole CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3253156 RMSD=1.961e-09 Dipole=0.3617894,0.7319047,-0.8185781 Quadrupole=-1.5288511,-6.5332339,8.062085,-8.505955,-2.5520664,-1.8756415 PG=C01 [X(C13H15Cl2N3)] 0 0.6217412576 0.1516682547 2.5366218778 0 3.9441208709 3.3659797743 -0.2452953938 0 -1.3261229577 -2.8517923682 -0.7172070124 0 -1.8784068308 -3.2627794641 0.4511806384 0 -2.9063874085 -4.2573030308 -1.3039657378 0 -0.7789188891 -0.4752156199 -0.2120598844 0 -1.9881847587 0.0399624077 -1.0166761878 0 -0.2795810365 -1.8405669426 -0.7333044005 0 0.393051073 0.4897015113 -0.1909731701 0 -2.5166296094 1.408484687 -0.5624322325 0 1.0856489996 0.8303844544 0.9778673303 0 0.856716092 1.067239851 -1.3808316704 0 -2.9479540178 1.4486972256 0.9077763864 0 2.1685783724 1.7083047953 0.9756522459 0 1.935165238 1.9420846502 -1.4198691828 0 -1.9582895983 -3.4517912027 -1.7490110713 0 2.5826267975 2.2579375943 -0.2298167584 0 -2.8163394303 -4.1046799947 0.0456513904 0 -1.108477314 -0.6475871334 0.8116315219 0 -1.7386323575 0.0811753127 -2.0840653575 0 -2.7896057177 -0.6998599994 -0.9218485377 0 0.5498408562 -2.1949644302 -0.118049248 0 0.0715652483 -1.756353072 -1.7646813601 0 -1.7540088807 2.1743964558 -0.7394995258 0 -3.3682981611 1.6714822063 -1.1987266576 0 0.3492087848 0.8322221171 -2.3091598801 0 -3.4074164134 2.4098472212 1.1522912086 0 -2.1001741003 1.3101391744 1.5836530904 0 -3.6780045786 0.6626755408 1.1257961833 0 2.6759648839 1.9532379343 1.8982541664 0 2.267312344 2.3754872608 -2.3540087349 0 -1.6948836899 -3.2761768588 -2.7809390412 0 -3.4509777326 -4.6264431651 0.7454531143 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/gas/CONF43/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum penconazole CONF43 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 14 14 14 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 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 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 14.2400000 14.2400000 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 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 520 A 502 A 502 802 520 74 74 1524.0061291810 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0375423896 0.000000 5.395282 0.000000 4.837598 8.164488 0.000000 4.717866 8.850274 1.356119 0.000000 6.829117 10.303625 2.194762 2.264147 0.000000 3.148029 6.087938 2.490527 3.069084 4.474658 0.000000 4.410229 6.844682 2.981653 3.615904 4.403649 1.541149 0.000000 3.933675 6.722049 1.455365 2.445800 3.614745 1.544415 2.556563 0.000000 2.757959 4.570123 3.794478 4.433170 5.887198 1.518230 2.560144 2.485298 0.000000 4.586185 6.758229 4.426197 4.822390 5.727385 2.586644 1.535723 3.948407 3.073823 0.000000 1.762266 4.012011 4.716815 5.081045 6.857673 2.568488 3.748523 3.453396 1.400694 3.960194 0.000000 4.029879 4.013193 4.534754 5.439323 6.520553 2.533870 3.046534 3.188386 1.401535 3.487934 2.381590 0.000000 4.132571 7.246119 4.874948 4.852878 6.119801 3.108084 2.570838 4.542314 3.645441 1.532701 4.081320 4.456316 0.000000 2.693037 2.718667 5.989424 6.431550 8.157231 3.855666 4.902185 4.637727 2.449185 4.940321 1.394089 2.772177 5.123564 0.000000 4.537014 2.728187 5.840462 6.718242 7.866796 3.829934 4.378734 4.436770 2.449024 4.564910 2.776094 1.389219 5.431963 2.418193 0.000000 6.165073 9.142298 1.350649 2.209740 1.321289 3.551498 3.567850 2.538851 4.846819 5.034083 5.919329 5.336802 5.661514 7.147127 6.660422 0.000000 3.991820 1.755467 6.451761 7.130420 8.586701 4.332486 5.141097 5.024288 2.814678 5.180214 2.395277 2.391937 5.704061 1.388052 1.391113 7.451770 0.000000 6.011808 10.079644 2.091035 1.323997 1.361201 4.170193 4.358032 3.488284 5.609324 5.554690 6.359984 6.501919 5.621439 7.713955 7.828660 2.093640 8.349109 0.000000 2.570614 6.538697 2.691326 2.749899 4.553930 1.089158 2.142270 2.120636 2.133830 2.845764 2.650703 3.407273 2.790578 4.039335 4.577090 3.891353 4.811542 3.931286 0.000000 5.189131 6.816502 3.262019 4.198695 4.560110 2.176011 1.096948 2.765227 2.880064 2.163885 4.232412 2.864035 3.504810 5.222616 4.171442 3.555610 5.181680 4.818561 3.051762 0.000000 4.931877 7.895052 2.610455 3.046974 3.579812 2.144091 1.094808 2.763510 3.475419 2.156111 4.579101 4.077863 2.826464 5.829525 5.436116 2.991389 6.171577 3.539713 2.415342 1.750802 0.000000 3.543887 6.516243 2.075970 2.713050 4.195849 2.175311 3.499143 1.091823 2.690229 4.752427 3.262033 3.511519 5.153946 4.364860 4.552915 3.245053 4.896228 3.873626 2.451265 3.779304 3.746109 0.000000 4.737557 6.598751 2.061728 3.313873 3.916020 2.185239 2.833519 1.092764 2.761281 4.261497 3.903992 2.955754 5.150910 4.889862 4.155760 2.644819 4.977526 4.139074 3.042902 2.599102 3.164308 1.769894 0.000000 4.524223 5.842328 5.044418 5.567412 6.558457 2.872183 2.165057 4.277138 2.783693 1.095246 3.580415 2.907402 2.160014 4.306469 3.758574 5.719688 4.367283 6.416526 3.284252 2.487904 3.060566 4.978478 4.453595 0.000000 5.673013 7.566494 4.986216 5.411923 5.947683 3.505240 2.144694 4.700136 4.069388 1.095161 5.028186 4.271887 2.159555 5.948637 5.314965 5.342178 6.057741 5.934407 3.811353 2.443095 2.456585 5.609731 4.889071 1.752068 0.000000 4.900921 4.858277 4.348909 5.417637 6.124752 2.716596 2.785964 3.165833 2.146149 3.405314 3.368515 1.083785 4.647580 3.855855 2.130233 4.898070 3.368158 6.319718 3.748870 2.230206 3.758200 3.742336 2.659749 2.947675 3.969544 0.000000 4.821810 7.544040 5.959166 5.916766 7.122859 4.134494 3.512121 5.604003 4.464848 2.176351 4.765791 5.138301 1.093024 5.622729 5.947940 6.698980 6.149302 6.634236 3.840452 4.322217 3.788671 6.203059 6.161921 2.523503 2.464548 5.346286 0.000000 3.107898 6.641162 4.818173 4.716276 6.323348 2.856185 2.896136 4.313908 3.168373 2.188330 3.278202 4.194087 1.093041 4.330179 5.069957 5.814014 5.110344 5.674382 2.326408 3.885000 3.285263 4.712125 5.033008 2.502760 3.079017 4.624054 1.761906 0.000000 4.554050 8.202716 4.612970 4.370681 5.541239 3.389595 2.798830 4.612132 4.282207 2.180628 4.768900 5.197167 1.094686 5.941247 6.294837 5.305730 6.601367 4.963553 2.901372 3.795065 2.615073 5.252422 5.316562 3.076750 2.552845 5.295858 1.768199 1.765897 0.000000 2.805887 2.863366 6.778323 7.074119 8.943584 4.720915 5.823378 5.482090 3.423230 5.771895 2.153373 3.853189 5.732719 1.081031 3.399831 7.999575 2.151799 8.384266 4.718797 6.233150 6.698087 5.078727 5.827612 5.160555 6.797337 4.936882 6.145932 4.829498 6.529561 0.000000 5.618856 2.870441 6.551057 7.539637 8.477244 4.689774 5.035116 5.185409 3.427501 5.199129 3.858117 2.156007 6.220706 3.397282 1.082024 7.223497 2.150682 8.578721 5.527767 4.624319 6.089439 5.370126 4.716006 4.337984 5.795723 2.462275 6.670672 5.976210 7.098560 4.292672 0.000000 6.737457 9.074476 2.138943 3.237354 2.147510 3.909414 3.767682 2.873476 5.024862 5.248151 6.222848 5.228406 6.123826 7.340530 6.500771 1.079397 7.445250 3.151776 4.489980 3.429192 3.360363 3.646751 2.542240 5.820629 5.457384 4.613007 7.122776 6.344148 5.891511 8.267161 6.915387 0.000000 6.528834 10.933796 3.131097 2.102178 2.152431 5.028859 5.198096 4.472761 6.467487 6.245312 7.100138 7.449519 6.098091 8.471212 8.766112 3.135327 9.205989 1.079224 4.617682 5.753258 4.316870 4.760701 5.191002 7.164929 6.591702 7.319092 7.048177 6.145751 5.307634 9.064247 9.556806 4.164436 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6209376 0.1678015 0.1651654 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= 502 RedAO= T EigKep= 2.55D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 9.25D-07 NBFU= 499 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= 512 512 512 512 512 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.32531558015 -1589.32531558 1 1.584225619009e+03 -6.788223658209e+03 2.090704136828e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9265 251.67 0.0132 0.000 72 76 0.23856 73 75 -0.14212 73 76 -0.26661 74 75 0.56994 74 76 -0.14721 -1589.14426864 2 Singlet-A 5.4676 226.76 0.1551 0.000 72 75 -0.13299 73 75 0.31016 74 75 0.20900 74 76 0.57826 3 Singlet-A 5.7232 216.63 0.0004 0.000 74 77 0.64707 74 79 -0.20836 4 Singlet-A 5.7427 215.90 0.0091 0.000 72 75 0.51675 73 75 0.40904 74 75 0.12749 74 76 -0.13841 5 Singlet-A 5.8651 211.39 0.0309 0.000 72 75 0.16085 72 76 0.46123 73 75 -0.17832 73 76 0.46163 6 Singlet-A 5.9761 207.47 0.0079 0.000 71 75 0.39827 71 76 0.31194 71 77 -0.12938 71 78 0.42787 71 79 -0.12211 7 Singlet-A 6.0926 203.50 0.0972 0.000 71 75 -0.22197 72 75 0.17442 72 76 -0.15925 72 77 -0.21632 73 75 -0.20769 73 77 0.28187 73 79 -0.11448 74 76 0.13992 74 78 0.37815 74 79 0.11838 8 Singlet-A 6.1058 203.06 0.0371 0.000 71 75 0.31364 71 76 -0.14607 71 78 -0.10997 72 75 -0.17128 72 77 -0.28875 72 79 0.10419 73 75 0.14109 73 77 0.37899 73 79 -0.13014 74 76 -0.12465 9 Singlet-A 6.1141 202.78 0.1068 0.000 71 75 0.41510 71 76 -0.26925 71 78 -0.22347 72 75 0.12729 72 76 -0.16912 72 77 0.10948 73 75 -0.19401 73 77 -0.16272 74 76 0.11432 74 78 0.17503 10 Singlet-A 6.1345 202.11 0.1444 0.000 70 75 0.10421 72 75 -0.29807 73 75 0.14843 73 76 0.28971 73 77 -0.12080 74 75 0.16454 74 76 -0.20582 74 78 0.34745 74 79 0.17781 PT24785.300S Tue Jul 27 20:10:00 2021 GINC-DEPAZ02 PAULAPLA 27-Jul-2021 0 Electronic spectrum penconazole CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3253156 RMSD=1.914e-09 PG=C01 [X(C13H15Cl2N3)] 0 0.6217412576 0.1516682547 2.5366218778 0 3.9441208709 3.3659797743 -0.2452953938 0 -1.3261229577 -2.8517923682 -0.7172070124 0 -1.8784068308 -3.2627794641 0.4511806384 0 -2.9063874085 -4.2573030308 -1.3039657378 0 -0.7789188891 -0.4752156199 -0.2120598844 0 -1.9881847587 0.0399624077 -1.0166761878 0 -0.2795810365 -1.8405669426 -0.7333044005 0 0.393051073 0.4897015113 -0.1909731701 0 -2.5166296094 1.408484687 -0.5624322325 0 1.0856489996 0.8303844544 0.9778673303 0 0.856716092 1.067239851 -1.3808316704 0 -2.9479540178 1.4486972256 0.9077763864 0 2.1685783724 1.7083047953 0.9756522459 0 1.935165238 1.9420846502 -1.4198691828 0 -1.9582895983 -3.4517912027 -1.7490110713 0 2.5826267975 2.2579375943 -0.2298167584 0 -2.8163394303 -4.1046799947 0.0456513904 0 -1.108477314 -0.6475871334 0.8116315219 0 -1.7386323575 0.0811753127 -2.0840653575 0 -2.7896057177 -0.6998599994 -0.9218485377 0 0.5498408562 -2.1949644302 -0.118049248 0 0.0715652483 -1.756353072 -1.7646813601 0 -1.7540088807 2.1743964558 -0.7394995258 0 -3.3682981611 1.6714822063 -1.1987266576 0 0.3492087848 0.8322221171 -2.3091598801 0 -3.4074164134 2.4098472212 1.1522912086 0 -2.1001741003 1.3101391744 1.5836530904 0 -3.6780045786 0.6626755408 1.1257961833 0 2.6759648839 1.9532379343 1.8982541664 0 2.267312344 2.3754872608 -2.3540087349 0 -1.6948836899 -3.2761768588 -2.7809390412 0 -3.4509777326 -4.6264431651 0.7454531143 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/gas/CONF43/opt-b3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point penconazole CONF43 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 14 14 14 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 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 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 14.2400000 14.2400000 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 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 961 A 853 A 853 1243 961 74 74 1524.0061291810 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0375423896 0.000000 5.395282 0.000000 4.837598 8.164488 0.000000 4.717866 8.850274 1.356119 0.000000 6.829117 10.303625 2.194762 2.264147 0.000000 3.148029 6.087938 2.490527 3.069084 4.474658 0.000000 4.410229 6.844682 2.981653 3.615904 4.403649 1.541149 0.000000 3.933675 6.722049 1.455365 2.445800 3.614745 1.544415 2.556563 0.000000 2.757959 4.570123 3.794478 4.433170 5.887198 1.518230 2.560144 2.485298 0.000000 4.586185 6.758229 4.426197 4.822390 5.727385 2.586644 1.535723 3.948407 3.073823 0.000000 1.762266 4.012011 4.716815 5.081045 6.857673 2.568488 3.748523 3.453396 1.400694 3.960194 0.000000 4.029879 4.013193 4.534754 5.439323 6.520553 2.533870 3.046534 3.188386 1.401535 3.487934 2.381590 0.000000 4.132571 7.246119 4.874948 4.852878 6.119801 3.108084 2.570838 4.542314 3.645441 1.532701 4.081320 4.456316 0.000000 2.693037 2.718667 5.989424 6.431550 8.157231 3.855666 4.902185 4.637727 2.449185 4.940321 1.394089 2.772177 5.123564 0.000000 4.537014 2.728187 5.840462 6.718242 7.866796 3.829934 4.378734 4.436770 2.449024 4.564910 2.776094 1.389219 5.431963 2.418193 0.000000 6.165073 9.142298 1.350649 2.209740 1.321289 3.551498 3.567850 2.538851 4.846819 5.034083 5.919329 5.336802 5.661514 7.147127 6.660422 0.000000 3.991820 1.755467 6.451761 7.130420 8.586701 4.332486 5.141097 5.024288 2.814678 5.180214 2.395277 2.391937 5.704061 1.388052 1.391113 7.451770 0.000000 6.011808 10.079644 2.091035 1.323997 1.361201 4.170193 4.358032 3.488284 5.609324 5.554690 6.359984 6.501919 5.621439 7.713955 7.828660 2.093640 8.349109 0.000000 2.570614 6.538697 2.691326 2.749899 4.553930 1.089158 2.142270 2.120636 2.133830 2.845764 2.650703 3.407273 2.790578 4.039335 4.577090 3.891353 4.811542 3.931286 0.000000 5.189131 6.816502 3.262019 4.198695 4.560110 2.176011 1.096948 2.765227 2.880064 2.163885 4.232412 2.864035 3.504810 5.222616 4.171442 3.555610 5.181680 4.818561 3.051762 0.000000 4.931877 7.895052 2.610455 3.046974 3.579812 2.144091 1.094808 2.763510 3.475419 2.156111 4.579101 4.077863 2.826464 5.829525 5.436116 2.991389 6.171577 3.539713 2.415342 1.750802 0.000000 3.543887 6.516243 2.075970 2.713050 4.195849 2.175311 3.499143 1.091823 2.690229 4.752427 3.262033 3.511519 5.153946 4.364860 4.552915 3.245053 4.896228 3.873626 2.451265 3.779304 3.746109 0.000000 4.737557 6.598751 2.061728 3.313873 3.916020 2.185239 2.833519 1.092764 2.761281 4.261497 3.903992 2.955754 5.150910 4.889862 4.155760 2.644819 4.977526 4.139074 3.042902 2.599102 3.164308 1.769894 0.000000 4.524223 5.842328 5.044418 5.567412 6.558457 2.872183 2.165057 4.277138 2.783693 1.095246 3.580415 2.907402 2.160014 4.306469 3.758574 5.719688 4.367283 6.416526 3.284252 2.487904 3.060566 4.978478 4.453595 0.000000 5.673013 7.566494 4.986216 5.411923 5.947683 3.505240 2.144694 4.700136 4.069388 1.095161 5.028186 4.271887 2.159555 5.948637 5.314965 5.342178 6.057741 5.934407 3.811353 2.443095 2.456585 5.609731 4.889071 1.752068 0.000000 4.900921 4.858277 4.348909 5.417637 6.124752 2.716596 2.785964 3.165833 2.146149 3.405314 3.368515 1.083785 4.647580 3.855855 2.130233 4.898070 3.368158 6.319718 3.748870 2.230206 3.758200 3.742336 2.659749 2.947675 3.969544 0.000000 4.821810 7.544040 5.959166 5.916766 7.122859 4.134494 3.512121 5.604003 4.464848 2.176351 4.765791 5.138301 1.093024 5.622729 5.947940 6.698980 6.149302 6.634236 3.840452 4.322217 3.788671 6.203059 6.161921 2.523503 2.464548 5.346286 0.000000 3.107898 6.641162 4.818173 4.716276 6.323348 2.856185 2.896136 4.313908 3.168373 2.188330 3.278202 4.194087 1.093041 4.330179 5.069957 5.814014 5.110344 5.674382 2.326408 3.885000 3.285263 4.712125 5.033008 2.502760 3.079017 4.624054 1.761906 0.000000 4.554050 8.202716 4.612970 4.370681 5.541239 3.389595 2.798830 4.612132 4.282207 2.180628 4.768900 5.197167 1.094686 5.941247 6.294837 5.305730 6.601367 4.963553 2.901372 3.795065 2.615073 5.252422 5.316562 3.076750 2.552845 5.295858 1.768199 1.765897 0.000000 2.805887 2.863366 6.778323 7.074119 8.943584 4.720915 5.823378 5.482090 3.423230 5.771895 2.153373 3.853189 5.732719 1.081031 3.399831 7.999575 2.151799 8.384266 4.718797 6.233150 6.698087 5.078727 5.827612 5.160555 6.797337 4.936882 6.145932 4.829498 6.529561 0.000000 5.618856 2.870441 6.551057 7.539637 8.477244 4.689774 5.035116 5.185409 3.427501 5.199129 3.858117 2.156007 6.220706 3.397282 1.082024 7.223497 2.150682 8.578721 5.527767 4.624319 6.089439 5.370126 4.716006 4.337984 5.795723 2.462275 6.670672 5.976210 7.098560 4.292672 0.000000 6.737457 9.074476 2.138943 3.237354 2.147510 3.909414 3.767682 2.873476 5.024862 5.248151 6.222848 5.228406 6.123826 7.340530 6.500771 1.079397 7.445250 3.151776 4.489980 3.429192 3.360363 3.646751 2.542240 5.820629 5.457384 4.613007 7.122776 6.344148 5.891511 8.267161 6.915387 0.000000 6.528834 10.933796 3.131097 2.102178 2.152431 5.028859 5.198096 4.472761 6.467487 6.245312 7.100138 7.449519 6.098091 8.471212 8.766112 3.135327 9.205989 1.079224 4.617682 5.753258 4.316870 4.760701 5.191002 7.164929 6.591702 7.319092 7.048177 6.145751 5.307634 9.064247 9.556806 4.164436 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6209376 0.1678015 0.1651654 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= 853 RedAO= T EigKep= 1.07D-06 NBF= 853 NBsUse= 850 1.00D-06 EigRej= 5.56D-07 NBFU= 850 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= 941 941 941 941 941 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.32922559762 -1589.38093856826 -0.051712970635 -1589.38074031256 0.000198255696 -1589.38130977839 -0.000569465832 -1589.38133107742 -0.000021299029 -1589.38133511291 -0.000004035490 -1589.38133609763 -0.000000984720 -1589.38133612114 -0.000000023512 -1589.38133613249 -0.000000011349 -1589.38133613343 -0.000000000938 -1589.38133613316 0.000000000267 -1589.38133613349 -0.000000000331 -1589.38133613 12 1.583990111610e+03 -6.788361773067e+03 2.091021738531e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829283964 LenY= 2828359482 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. PT21016.900S Tue Jul 27 20:31:56 2021 GINC-DEPAZ02 PAULAPLA 27-Jul-2021 0 Single Point penconazole CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3813361 RMSD=7.132e-09 Dipole=0.3473399,0.7102187,-0.7965814 Quadrupole=-1.5105107,-6.3655345,7.8760452,-8.4037366,-2.4825511,-1.7983157 PG=C01 [X(C13H15Cl2N3)] 0 0.6217412576 0.1516682547 2.5366218778 0 3.9441208709 3.3659797743 -0.2452953938 0 -1.3261229577 -2.8517923682 -0.7172070124 0 -1.8784068308 -3.2627794641 0.4511806384 0 -2.9063874085 -4.2573030308 -1.3039657378 0 -0.7789188891 -0.4752156199 -0.2120598844 0 -1.9881847587 0.0399624077 -1.0166761878 0 -0.2795810365 -1.8405669426 -0.7333044005 0 0.393051073 0.4897015113 -0.1909731701 0 -2.5166296094 1.408484687 -0.5624322325 0 1.0856489996 0.8303844544 0.9778673303 0 0.856716092 1.067239851 -1.3808316704 0 -2.9479540178 1.4486972256 0.9077763864 0 2.1685783724 1.7083047953 0.9756522459 0 1.935165238 1.9420846502 -1.4198691828 0 -1.9582895983 -3.4517912027 -1.7490110713 0 2.5826267975 2.2579375943 -0.2298167584 0 -2.8163394303 -4.1046799947 0.0456513904 0 -1.108477314 -0.6475871334 0.8116315219 0 -1.7386323575 0.0811753127 -2.0840653575 0 -2.7896057177 -0.6998599994 -0.9218485377 0 0.5498408562 -2.1949644302 -0.118049248 0 0.0715652483 -1.756353072 -1.7646813601 0 -1.7540088807 2.1743964558 -0.7394995258 0 -3.3682981611 1.6714822063 -1.1987266576 0 0.3492087848 0.8322221171 -2.3091598801 0 -3.4074164134 2.4098472212 1.1522912086 0 -2.1001741003 1.3101391744 1.5836530904 0 -3.6780045786 0.6626755408 1.1257961833 0 2.6759648839 1.9532379343 1.8982541664 0 2.267312344 2.3754872608 -2.3540087349 0 -1.6948836899 -3.2761768588 -2.7809390412 0 -3.4509777326 -4.6264431651 0.7454531143