Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization imazalil CONF3 gas EM64L-G16RevC.01 20-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 77 77 518 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C14H14Cl2N2O)] C1[X(C14H14Cl2N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 283.06859999999983 0 1 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2873894/Gau-27295.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2873894/" chk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/gas/CONF3/opt-b3lyp-pop #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization imazalil CONF3 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 19 19 9 16 6 13 7 11 12 12 17 7 8 20 21 22 9 10 14 15 23 17 24 25 18 26 27 16 28 16 29 30 19 31 32 33 1.735 1.7251 1.4011 1.4133 1.4386 1.3699 1.3572 1.302 1.3634 1.5322 1.5113 1.0984 1.0915 1.0903 1.3889 1.3918 1.3862 1.3826 1.0819 1.3633 1.077 1.0789 1.4968 1.0991 1.0923 1.3834 1.0806 1.3854 1.0807 1.0783 1.3256 1.0849 1.081 1.0836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.665 126.5985 126.6374 106.5089 105.4125 107.7877 112.0429 110.3435 110.6007 106.501 109.4087 113.1972 109.2666 108.7333 109.0908 109.1293 107.2518 122.5843 120.0649 117.2778 120.3181 117.4503 122.2315 121.8357 119.1344 119.0298 105.5355 122.1781 132.286 112.1179 121.9805 125.9009 114.2175 110.4403 105.1729 109.3633 110.1079 107.2593 118.7054 120.4944 120.8003 119.1548 120.3783 120.4655 119.2719 119.9466 120.7811 110.4217 121.7259 127.8521 123.4694 116.7855 119.7403 121.7324 121.7635 116.504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 13 13 13 6 6 6 11 11 11 12 12 12 7 7 12 12 7 7 11 11 17 17 12 12 3 3 3 8 8 8 20 20 20 3 3 7 7 20 20 6 6 10 10 6 6 9 9 1 1 8 8 8 8 23 23 4 4 24 24 3 3 26 26 27 27 9 9 28 28 10 10 29 29 13 13 31 31 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 6 6 6 13 13 13 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 7 8 20 18 26 27 6 21 22 6 21 22 17 24 17 24 5 25 5 25 4 25 11 30 4 21 22 4 21 22 4 21 22 9 10 9 10 9 10 1 14 1 14 15 23 15 23 16 28 16 28 16 29 16 29 5 30 5 30 19 31 19 31 19 31 2 15 2 15 2 14 2 14 32 33 32 33 -148.2865 89.8053 -32.3682 -62.6856 61.0673 176.4802 -94.7003 143.5144 26.7527 78.7025 -43.0828 -159.8445 175.047 -4.7201 0.5647 -179.2024 -175.0676 5.2315 -0.5881 179.711 0.347 -179.9662 0.0308 -179.8083 -64.8344 57.0494 173.9356 57.9626 179.8463 -63.2674 176.7527 -61.3635 55.5227 -151.6537 31.54 88.0618 -88.7445 -28.9486 154.2452 1.5681 -178.2649 178.4583 -1.3747 178.0027 -1.8587 1.0303 -178.8311 -179.0926 0.9281 0.7449 -179.2343 -0.0728 -179.6385 179.7888 0.223 -0.3791 179.4475 179.3544 -0.8189 122.6054 -58.1964 -1.7246 177.4735 -119.3417 59.8564 -179.9772 0.2759 0.002 -179.7448 179.6528 -0.602 -0.7819 178.9633 178.7227 -1.4048 -0.4529 179.4195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 537 A 518 A 830 537 1703.8655765684 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 518 RedAO= T EigKep= 1.20D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 5.60D-07 NBFU= 516 Berny optimization. local minimum Step number 9 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00359 0.00442 0.00753 0.00810 0.01457 0.01579 0.01766 0.01774 0.02016 0.02237 0.02266 0.02274 0.02286 0.02289 0.02297 0.02306 0.02314 0.02324 0.02409 0.02469 0.02611 0.03070 0.03083 0.04308 0.04971 0.05222 0.05410 0.05915 0.06265 0.07190 0.07998 0.09627 0.11790 0.12830 0.14267 0.15357 0.15852 0.15993 0.16000 0.16000 0.16000 0.16001 0.16009 0.16075 0.18021 0.19291 0.20448 0.22035 0.22397 0.22774 0.23307 0.23738 0.24201 0.24565 0.24821 0.24996 0.26004 0.27328 0.29670 0.30877 0.31899 0.32390 0.32731 0.33533 0.33866 0.34293 0.34556 0.34801 0.34915 0.35476 0.35611 0.35877 0.35900 0.35935 0.36030 0.36138 0.36236 0.36419 0.39842 0.43490 0.43723 0.44727 0.44808 0.45441 0.47275 0.47883 0.48214 0.49203 0.50870 0.52294 0.56162 0.61102 0.64634 -3.78680185e-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3.33904 3.31861 2.68967 2.71335 2.74630 2.61238 2.58805 2.48422 2.60274 2.91077 2.87043 2.07046 2.06329 2.06150 2.63713 2.64123 2.63031 2.62437 2.04545 2.58986 2.03578 2.03793 2.83907 2.07714 2.06556 2.62608 2.04281 2.62936 2.04442 2.03869 2.51374 2.05345 2.04847 2.05274 2.00328 2.20608 2.21206 1.85900 1.84040 1.86999 1.95683 1.91364 1.94009 1.86874 1.91210 1.97285 1.90815 1.89034 1.89180 1.90684 1.89242 2.14127 2.09192 2.04837 2.10190 2.04683 2.13445 2.12663 2.06377 2.09276 1.84462 2.12395 2.31460 1.95386 2.12062 2.20859 1.98812 1.91470 1.81777 1.92376 1.92813 1.88648 2.06621 2.10603 2.11094 2.07492 2.10861 2.09963 2.07742 2.09022 2.11554 1.92682 2.12238 2.23397 2.16109 2.02312 2.09897 2.12473 2.12067 2.03778 -2.54464 1.60549 -0.52238 -1.12130 1.04440 3.06012 -1.75016 2.42416 0.36530 1.25735 -0.85153 -2.91038 3.04049 -0.09689 0.01087 -3.12651 -3.04046 0.08600 -0.01134 3.11512 0.00677 -3.11877 0.00048 -3.13689 -1.18873 0.92940 2.98835 0.95475 3.07288 -1.15135 3.04258 -1.12247 0.93648 -2.68730 0.51719 1.50326 -1.57544 -0.55855 2.64593 0.03067 -3.10526 3.11085 -0.02508 3.09951 -0.03546 0.01751 -3.11745 -3.12076 0.01849 0.01534 -3.12859 -0.00063 -3.13304 3.13423 0.00182 -0.00722 3.12982 3.12950 -0.01665 2.13741 -1.00363 -0.02341 3.11874 -2.10711 1.03504 3.14027 0.00272 0.00103 -3.13653 3.13581 -0.00985 -0.01492 3.12261 3.12386 -0.01622 -0.01831 3.12480 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -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 0.00001 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 -0.00002 -0.00002 -0.00006 -0.00008 0.00002 0.00004 0.00009 0.00006 0.00004 0.00006 0.00007 0.00002 0.00001 0.00003 0.00001 0.00001 0.00003 0.00003 -0.00000 0.00007 -0.00000 -0.00001 0.00005 0.00004 0.00001 0.00005 0.00002 0.00007 0.00002 -0.00000 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00004 0.00002 0.00002 0.00003 0.00007 -0.00005 -0.00009 0.00006 -0.00009 0.00006 -0.00003 0.00002 -0.00002 -0.00006 0.00002 0.00004 -0.00004 0.00011 -0.00007 0.00000 -0.00001 0.00001 -0.00004 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-0.00002 -0.00005 -0.00003 -0.00002 -0.00005 -0.00002 -0.00000 -0.00011 0.00000 0.00000 0.00001 -0.00004 -0.00002 -0.00006 -0.00002 -0.00008 -0.00002 0.00000 -0.00003 -0.00002 -0.00002 -0.00003 0.00003 0.00005 -0.00003 -0.00001 0.00000 -0.00003 0.00005 -0.00003 -0.00006 0.00003 0.00004 -0.00006 0.00007 -0.00008 -0.00002 -0.00001 0.00012 0.00001 0.00001 -0.00002 0.00002 -0.00006 0.00005 -0.00000 -0.00001 0.00002 0.00003 -0.00005 0.00002 0.00000 -0.00004 0.00004 0.00010 -0.00005 -0.00001 -0.00002 -0.00005 0.00004 -0.00007 0.00007 0.00001 -0.00004 0.00006 -0.00002 -0.00005 -0.00004 0.00009 -0.00002 -0.00001 0.00003 -0.00003 -0.00002 0.00005 -0.00000 -0.00002 0.00003 -0.00011 -0.00004 -0.00010 0.00002 0.00002 0.00003 -0.00003 -0.00001 -0.00014 0.00005 0.00007 -0.00006 0.00006 0.00002 0.00000 -0.00004 -0.00002 -0.00011 0.00004 -0.00005 -0.00007 0.00003 0.00007 0.00010 -0.00003 0.00000 0.00012 -0.00003 0.00001 0.00013 0.00000 0.00004 0.00016 -0.00000 0.00001 0.00005 0.00006 0.00002 0.00004 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0.00000 0.00002 0.00004 -0.00001 -0.00002 -0.00003 -0.00001 0.00004 -0.00001 -0.00001 0.00002 -0.00030 -0.00034 -0.00032 0.00017 0.00015 0.00019 0.00001 0.00010 0.00001 0.00012 0.00021 0.00012 0.00014 0.00008 0.00005 -0.00001 -0.00008 -0.00018 0.00001 -0.00008 -0.00007 0.00003 0.00011 0.00006 0.00017 0.00010 0.00019 0.00025 0.00018 0.00027 0.00018 0.00011 0.00020 0.00010 0.00010 0.00007 0.00007 0.00012 0.00012 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00010 -0.00005 -0.00003 0.00002 0.00003 -0.00008 0.00003 -0.00008 0.00005 -0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00000 -0.00013 -0.00008 -0.00002 0.00004 3.33904 3.31863 2.68965 2.71331 2.74633 2.61237 2.58806 2.48424 2.60275 2.91081 2.87048 2.07046 2.06328 2.06148 2.63711 2.64122 2.63028 2.62437 2.04544 2.58983 2.03578 2.03793 2.83913 2.07714 2.06555 2.62607 2.04281 2.62935 2.04442 2.03869 2.51373 2.05345 2.04847 2.05273 2.00331 2.20612 2.21204 1.85899 1.84036 1.86998 1.95690 1.91364 1.94010 1.86872 1.91205 1.97284 1.90812 1.89032 1.89174 1.90685 1.89252 2.14122 2.09195 2.04839 2.10187 2.04687 2.13443 2.12663 2.06375 2.09279 1.84462 2.12392 2.31464 1.95387 2.12058 2.20862 1.98819 1.91468 1.81778 1.92371 1.92807 1.88652 2.06622 2.10604 2.11093 2.07489 2.10864 2.09961 2.07740 2.09023 2.11555 1.92686 2.12237 2.23395 2.16106 2.02312 2.09901 2.12472 2.12066 2.03780 -2.54494 1.60514 -0.52270 -1.12114 1.04455 3.06031 -1.75015 2.42426 0.36531 1.25747 -0.85131 -2.91026 3.04063 -0.09681 0.01092 -3.12652 -3.04055 0.08582 -0.01133 3.11504 0.00669 -3.11874 0.00059 -3.13683 -1.18857 0.92949 2.98854 0.95500 3.07306 -1.15108 3.04276 -1.12236 0.93668 -2.68719 0.51729 1.50333 -1.57537 -0.55844 2.64605 0.03066 -3.10528 3.11084 -0.02510 3.09950 -0.03546 0.01751 -3.11745 -3.12075 0.01850 0.01536 -3.12858 -0.00061 -3.13303 3.13425 0.00182 -0.00732 3.12977 3.12947 -0.01662 2.13744 -1.00370 -0.02337 3.11866 -2.10706 1.03498 3.14027 0.00271 0.00104 -3.13652 3.13579 -0.00987 -0.01493 3.12261 3.12373 -0.01630 -0.01833 3.12483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.001249 0.000344 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.842671e-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 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 19 19 9 16 6 13 7 11 12 12 17 7 8 20 21 22 9 10 14 15 23 17 24 25 18 26 27 16 28 16 29 30 19 31 32 33 1.7669 1.7561 1.4233 1.4358 1.4533 1.3824 1.3695 1.3146 1.3773 1.5403 1.519 1.0956 1.0918 1.0909 1.3955 1.3977 1.3919 1.3888 1.0824 1.3705 1.0773 1.0784 1.5024 1.0992 1.093 1.3897 1.081 1.3914 1.0819 1.0788 1.3302 1.0866 1.084 1.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.7794 126.3988 126.742 106.5129 105.447 107.1426 112.1182 109.6433 111.1587 107.0709 109.5553 113.0357 109.3287 108.3088 108.3922 109.2538 108.4276 122.6856 119.8583 117.363 120.4297 117.2744 122.2951 121.8471 118.2455 119.9063 105.6892 121.6932 132.617 111.9478 121.5026 126.5431 113.9107 109.7043 104.1507 110.2232 110.4735 108.0871 118.385 120.6666 120.9482 118.884 120.8142 120.2997 119.0271 119.761 121.2114 110.3989 121.6036 127.997 123.8212 115.9165 120.2623 121.738 121.5057 116.7563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 13 13 13 6 6 6 11 11 11 12 12 12 7 7 12 12 7 7 11 11 17 17 12 12 3 3 3 8 8 8 20 20 20 3 3 7 7 20 20 6 6 10 10 6 6 9 9 1 1 8 8 8 8 23 23 4 4 24 24 3 3 26 26 27 27 9 9 28 28 10 10 29 29 13 13 31 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 6 6 6 13 13 13 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 7 8 20 18 26 27 6 21 22 6 21 22 17 24 17 24 5 25 5 25 4 25 11 30 4 21 22 4 21 22 4 21 22 9 10 9 10 9 10 1 14 1 14 15 23 15 23 16 28 16 28 16 29 16 29 5 30 5 30 19 31 19 31 19 31 2 15 2 15 2 14 2 14 32 33 32 -145.797 91.9876 -29.93 -64.246 59.8397 175.3319 -100.2766 138.8939 20.9302 72.0406 -48.7888 -166.7525 174.2072 -5.5515 0.6226 -179.136 -174.2058 4.9273 -0.6499 178.4831 0.3877 -178.6923 0.0278 -179.7307 -68.1095 53.2505 171.2198 54.7031 176.063 -65.9676 174.3273 -64.3128 53.6566 -153.9707 29.6326 86.1304 -90.2662 -32.0028 151.6005 1.7573 -177.9185 178.2387 -1.4372 177.5888 -2.0315 1.0034 -178.6169 -178.8065 1.0594 0.879 -179.255 -0.036 -179.5098 179.5781 0.1043 -0.4138 179.3252 179.3071 -0.9539 122.4645 -57.5035 -1.3412 178.6908 -120.7283 59.3036 179.9244 0.1558 0.0589 -179.7098 179.6687 -0.5644 -0.8547 178.9122 178.984 -0.9292 -1.0492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0408700226 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.348572 0.000000 4.380993 6.678715 0.000000 4.667362 6.534979 2.900573 0.000000 6.708417 7.228981 4.181055 2.206344 0.000000 3.087019 6.027436 1.401132 2.480668 4.330593 0.000000 3.649111 6.693593 2.371195 1.438583 3.589412 1.532225 0.000000 2.715145 4.516773 2.415938 2.947107 4.544988 1.511333 2.502282 0.000000 1.734964 3.971073 3.672689 3.930007 5.649723 2.544425 3.338316 1.388910 0.000000 3.987724 3.978482 2.819238 3.166676 4.081488 2.515677 3.313910 1.391752 2.374419 0.000000 4.911034 5.908106 4.007641 1.369858 2.239323 3.408772 2.509155 3.298388 4.001392 3.257009 0.000000 5.885163 7.268024 3.090043 1.357233 1.301995 3.271511 2.498380 3.831876 5.013165 3.693331 2.185233 0.000000 4.762045 7.159741 1.413285 4.306580 5.511105 2.369234 3.607336 3.184914 4.221709 3.612579 5.385055 4.447480 0.000000 2.673775 2.687612 4.809880 4.864062 6.282376 3.825976 4.549892 2.429900 1.386225 2.766986 4.600602 5.886748 5.307751 0.000000 4.492615 2.698367 4.180616 4.253342 4.890053 3.800677 4.524130 2.424533 2.758306 1.382551 3.950737 4.787999 4.828167 2.407212 0.000000 3.962771 1.725059 4.998058 4.985924 5.942179 4.302399 5.024875 2.791740 2.382750 2.386841 4.567948 5.778724 5.546018 1.383379 1.385398 0.000000 6.195868 6.396879 4.629879 2.176118 1.363396 4.384962 3.578252 4.262767 5.112225 3.823660 1.363304 2.120751 6.003397 5.562824 4.380308 5.229943 0.000000 4.554754 6.294111 2.444029 5.092497 6.281729 2.951611 4.439920 3.079190 3.838663 3.367440 5.918369 5.381644 1.496803 4.657980 4.272156 4.829060 6.570119 0.000000 4.379230 6.530121 3.507542 6.034712 7.444216 3.664221 5.173799 3.698257 4.026285 4.234743 6.815749 6.501864 2.487224 4.771791 4.952216 5.177975 7.614449 1.325635 0.000000 2.616516 6.497406 2.059070 3.383873 5.357713 1.098418 2.123746 2.143350 2.684788 3.375685 4.306075 4.236282 2.471000 4.053918 4.542837 4.800462 5.386044 2.979510 3.319531 0.000000 4.338901 7.761784 2.591625 2.072945 3.948956 2.152452 1.091493 3.441630 4.285880 4.252269 3.306638 2.722814 3.681562 5.563443 5.530277 6.076628 4.205644 4.788043 5.506175 2.444821 0.000000 3.106352 6.588365 3.308375 2.065375 4.252648 2.152065 1.090305 2.759355 3.137626 3.754275 2.652560 3.334171 4.419003 4.304710 4.771305 4.990380 3.928849 5.074673 5.609390 2.405962 1.756701 0.000000 4.851696 4.827441 2.496214 2.976967 3.445002 2.700367 3.373132 2.138571 3.358200 1.081855 3.257627 3.095946 3.374679 3.848786 2.129201 3.364021 3.513907 3.396513 4.506553 3.696027 4.155014 4.068421 0.000000 4.380962 5.437668 4.529469 2.146560 3.297800 3.634641 2.812915 3.272285 3.590327 3.425441 1.076970 3.212628 5.829471 4.053483 3.896127 4.184110 2.234774 6.198359 6.932753 4.373871 3.720191 2.542401 3.744961 0.000000 6.280870 8.004109 2.840354 2.134776 2.122898 3.391351 2.798952 4.251331 5.520033 4.197889 3.215465 1.078918 4.044582 6.512035 5.413260 6.453023 3.172535 5.183854 6.336276 4.247661 2.664335 3.784105 3.480455 4.195503 0.000000 4.680714 7.851329 2.071289 4.742626 6.183088 2.661991 3.769786 3.715458 4.548687 4.435807 5.903223 5.006519 1.099066 5.750985 5.658578 6.211419 6.654192 2.130550 2.593398 2.322242 3.628635 4.456541 4.325632 6.271123 4.540700 0.000000 5.842927 7.861129 1.999671 4.783924 5.612769 3.260155 4.300087 4.069669 5.209413 4.230176 5.904269 4.613180 1.092335 6.227362 5.420974 6.302182 6.315106 2.134903 3.188168 3.490445 4.241968 5.228457 3.739307 6.493463 4.021200 1.764522 0.000000 2.801305 2.839323 5.760654 5.754397 7.247572 4.690601 5.348966 3.404750 2.146970 3.847533 5.425422 6.855238 6.179805 1.080567 3.389270 2.147606 6.440448 5.465045 5.364364 4.744222 6.330702 4.937081 4.929342 4.734221 7.497299 6.511681 7.144893 0.000000 5.573091 2.850707 4.814291 4.815103 4.980632 4.657761 5.310493 3.400648 3.838905 2.142533 4.415026 5.109857 5.444038 3.386779 1.080675 2.146013 4.526659 4.882494 5.658510 5.480845 6.280333 5.648000 2.454082 4.485609 5.736357 6.374679 5.869120 4.283389 0.000000 6.926125 6.437707 5.628080 3.230396 2.137265 5.361829 4.599888 5.049539 5.770369 4.460294 2.196726 3.146674 6.973098 6.003276 4.728961 5.519314 1.078341 7.432145 8.468870 6.361614 5.259633 4.840969 4.202843 2.750190 4.160277 7.669839 7.267633 6.820393 4.699933 0.000000 5.018389 5.719699 2.804490 5.179353 6.069029 3.375018 4.804493 3.129421 3.952702 2.958494 5.839295 5.358095 2.209340 4.516326 3.665177 4.378018 6.331860 1.084942 2.088383 3.682492 5.291815 5.474073 2.902558 6.154178 5.256458 3.089161 2.562814 5.393171 4.097212 7.094256 0.000000 4.728036 6.209055 4.411826 6.787234 8.132672 4.476775 6.000208 4.190833 4.292831 4.578689 7.424223 7.288800 3.477924 4.746421 5.012261 5.077047 8.206220 2.105491 1.080952 4.179324 6.441299 6.358335 4.961534 7.459389 7.207212 3.672746 4.100729 5.221722 5.657488 8.982327 2.432489 0.000000 4.299380 7.292528 3.797698 6.293503 7.889052 3.833986 5.236976 4.151630 4.370221 4.940821 7.172014 6.833316 2.741267 5.270047 5.758768 5.889931 8.073251 2.108040 1.083597 3.201202 5.415309 5.588939 5.233136 7.252327 6.602734 2.384427 3.490166 5.760853 6.550560 8.986495 3.065549 1.840670 0.000000 C14H14Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3460444 0.2677483 0.2044258 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.407316 0.000000 4.450516 6.736372 0.000000 4.633280 6.533282 2.945417 0.000000 6.634714 7.045629 4.216887 2.224772 0.000000 3.120656 6.072640 1.423313 2.497292 4.331249 0.000000 3.653904 6.749224 2.385537 1.453279 3.622521 1.540315 0.000000 2.750871 4.554628 2.441539 2.943976 4.467332 1.518966 2.523659 0.000000 1.766944 4.006039 3.713348 3.894517 5.532360 2.558152 3.349032 1.395511 0.000000 4.030405 4.014755 2.827688 3.189044 3.983156 2.524815 3.350556 1.397680 2.386198 0.000000 4.859937 5.993089 4.125743 1.382411 2.256347 3.476133 2.531286 3.380240 4.007369 3.423243 0.000000 5.832423 7.114853 3.071540 1.369535 1.314593 3.243705 2.523670 3.731653 4.902617 3.557608 2.205207 0.000000 4.875290 7.272197 1.435844 4.371081 5.576311 2.408437 3.631238 3.248302 4.310659 3.658218 5.530032 4.455765 0.000000 2.704355 2.717256 4.852567 4.827498 6.124376 3.844933 4.569642 2.441396 1.391899 2.782502 4.614286 5.748245 5.404548 0.000000 4.538791 2.728699 4.198353 4.259637 4.737407 3.816463 4.562597 2.435272 2.772600 1.388757 4.097429 4.626127 4.890153 2.423035 0.000000 3.999117 1.756133 5.026077 4.961582 5.763517 4.316554 5.050995 2.798520 2.389064 2.394034 4.638360 5.613402 5.626767 1.389663 1.391398 0.000000 6.119020 6.347343 4.732836 2.194081 1.377309 4.429551 3.608409 4.274242 5.050771 3.889328 1.370497 2.142342 6.139646 5.481042 4.404164 5.179034 0.000000 4.707095 6.440864 2.463215 5.164614 6.313910 2.998415 4.485257 3.164275 3.965028 3.427777 6.095609 5.357282 1.502372 4.796803 4.356922 4.945758 6.711951 0.000000 4.548684 6.681567 3.532798 6.099604 7.468930 3.707856 5.219168 3.775687 4.159032 4.285734 6.970343 6.483389 2.500259 4.919717 5.031044 5.296793 7.733389 1.330212 0.000000 2.674586 6.547310 2.067535 3.403130 5.371359 1.095639 2.136309 2.149832 2.711960 3.376583 4.351702 4.235105 2.482168 4.083765 4.554838 4.818657 5.420908 2.996254 3.339887 0.000000 4.383869 7.811425 2.558711 2.086753 4.002991 2.150806 1.091845 3.453753 4.311706 4.257617 3.312173 2.777348 3.652193 5.593494 5.543959 6.095770 4.235618 4.784614 5.518927 2.469429 0.000000 3.094487 6.687258 3.325578 2.073193 4.282507 2.161206 1.090897 2.805938 3.169373 3.827895 2.646323 3.365897 4.440353 4.354883 4.854169 5.058122 3.939490 5.131158 5.662840 2.411426 1.770650 0.000000 4.883987 4.873003 2.470048 3.026068 3.398754 2.691157 3.401156 2.134720 3.364139 1.082405 3.476371 2.971843 3.377400 3.864838 2.144571 3.378388 3.663413 3.403822 4.508243 3.672235 4.134078 4.130133 0.000000 4.345650 5.693013 4.674086 2.153236 3.316326 3.731197 2.823921 3.449546 3.688588 3.721885 1.077286 3.230453 6.004818 4.193811 4.212128 4.421355 2.244584 6.441252 7.151135 4.433032 3.698291 2.510511 4.059888 0.000000 6.222477 7.769365 2.711794 2.140596 2.139961 3.306798 2.814526 4.078819 5.365913 3.948351 3.232462 1.078428 3.944780 6.320954 5.144648 6.208505 3.195601 5.029815 6.211191 4.212126 2.738596 3.819387 3.197430 4.208483 0.000000 4.780439 7.955462 2.081849 4.775267 6.240777 2.677957 3.760104 3.759091 4.623025 4.465810 5.989943 5.021122 1.099175 5.835512 5.708247 6.280300 6.747676 2.146390 2.623886 2.320757 3.579159 4.432998 4.315150 6.367935 4.492738 0.000000 5.950577 7.974083 2.005933 4.837437 5.683681 3.288117 4.305767 4.124421 5.291545 4.270127 6.046607 4.614251 1.093045 6.321190 5.479588 6.381259 6.460141 2.144911 3.212074 3.497203 4.182110 5.232142 3.737881 6.662679 3.901657 1.774527 0.000000 2.826619 2.863099 5.808480 5.706255 7.077151 4.711480 5.364238 3.417538 2.154258 3.863497 5.401291 6.717192 6.285167 1.081006 3.404838 2.155185 6.325289 5.616020 5.533730 4.781793 6.366468 4.977910 4.945817 4.816775 7.319386 6.608216 7.248688 0.000000 5.620317 2.870375 4.830988 4.839653 4.832634 4.677873 5.357827 3.415241 3.854368 2.153682 4.599261 4.949563 5.500576 3.400958 1.081863 2.150659 4.591220 4.953561 5.722068 5.493164 6.294811 5.741096 2.482634 4.839587 5.450954 6.420850 5.923990 4.296389 0.000000 6.838999 6.407539 5.749586 3.249258 2.148994 5.417373 4.630466 5.082206 5.717797 4.567223 2.205123 3.167841 7.134900 5.930426 4.800418 5.495264 1.078830 7.609110 8.617998 6.401629 5.285848 4.848646 4.402939 2.764702 4.184310 7.780969 7.444396 6.701609 4.829080 0.000000 5.165236 5.878457 2.801707 5.242893 6.068001 3.409089 4.844634 3.208500 4.076190 3.018101 6.035775 5.291540 2.205662 4.661441 3.757295 4.506092 6.478402 1.086640 2.099323 3.689208 5.274986 5.537480 2.904034 6.440313 5.031694 3.096985 2.559258 5.549769 4.173886 7.287976 0.000000 4.911096 6.379472 4.434966 6.852569 8.137871 4.520464 6.052593 4.269393 4.436272 4.630068 7.590304 7.252885 3.492569 4.914667 5.096640 5.212642 8.323665 2.112241 1.084003 4.201669 6.461903 6.426947 4.963259 7.707943 7.055198 3.706069 4.125828 5.419258 5.722798 9.134827 2.448175 0.000000 4.458613 7.430143 3.826042 6.350222 7.926714 3.872266 5.272139 4.217787 4.488167 4.984247 7.294334 6.836168 2.753050 5.400732 5.827269 5.993056 8.174643 2.111788 1.086262 3.221255 5.429650 5.621137 5.231643 7.415745 6.526774 2.415260 3.515406 5.915025 6.607139 9.109416 3.075271 1.848040 0.000000 C14H14Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3320509 0.2683011 0.2040733 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= 534 534 534 534 534 MxSgAt= 33 MxSgA2= 33. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1683.5003553669 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 -0.0398701008 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1691.5427189769 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 -0.0406923152 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1690.4764591096 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 -0.0405525084 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1690.4585477134 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 -0.0405472434 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1690.7545325677 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 -0.0405606217 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1690.7880325610 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 -0.0405576196 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1690.7503103867 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 -0.0405581996 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1690.7919133168 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 -0.0405638559 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 518 RedAO= T EigKep= 1.26D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 5.95D-07 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1646.79743082504 -1646.96686182975 -0.169431004705 -1647.23937985133 -0.272518021586 -1647.26179622505 -0.022416373720 -1647.27685948610 -0.015063261048 -1647.27763834822 -0.000778862121 -1647.27770107625 -0.000062728025 -1647.27770847250 -0.000007396256 -1647.27770954047 -0.000001067967 -1647.27770967351 -0.000000133037 -1647.27770967844 -0.000000004933 -1647.27770967932 -0.000000000883 -1647.27770967936 -0.000000000033 -1647.27770967941 -0.000000000054 -1647.27770967946 -0.000000000047 -1647.27770967970 -0.000000000240 -1647.27770968 16 1.642548154085e+03 -7.285815158732e+03 2.292164588421e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -4.87814915e-01 1.50091543e+00 5.63579655e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003651008 0.004437696 -0.013308084 0.012314193 -0.007672843 0.000652332 -0.007689852 -0.003184291 0.009169972 -0.001069164 0.003191855 -0.004493323 -0.003547398 -0.005037207 0.013760387 0.001208999 -0.002285595 -0.010016152 -0.003786499 0.003166022 -0.007281282 -0.000002624 0.000793673 0.001109301 0.001903544 -0.002135723 0.004310468 -0.001650147 0.000281369 0.004955759 0.005073996 -0.007985135 -0.007666234 -0.007680416 0.014345121 0.004639870 0.001473673 0.011135074 0.001897667 0.002828492 -0.000710878 -0.004531934 0.000376889 -0.001136802 0.005400474 -0.005379869 0.003209881 -0.000203589 0.004582587 -0.012622953 0.001112331 0.002033818 0.000210037 0.002454264 0.002416246 0.001907491 -0.002852806 0.000117565 0.000119498 0.001669069 -0.000056883 0.001138119 0.001237161 0.000759079 -0.000642701 -0.000697647 -0.001570461 0.001002881 -0.000415998 0.000064584 0.000442481 -0.000330002 0.000755712 0.000720067 -0.000703170 -0.001113572 -0.000360796 -0.001162397 -0.000534606 -0.000684220 0.001231388 0.000289909 -0.000088665 -0.000467636 0.000751537 -0.000626842 0.000647902 0.000171354 -0.000660049 0.000072085 -0.000405888 -0.001212356 0.001035734 0.002236374 0.000215796 0.000051426 -0.001220166 0.000729993 -0.001277338 0.014345121 0.004469329 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1647.28082452396 -1647.28082958951 -0.000005065553 -1647.28082961012 -0.000000020606 -1647.28082966614 -0.000000056019 -1647.28082966947 -0.000000003328 -1647.28082967016 -0.000000000694 -1647.28082967024 -0.000000000080 -1647.28082967038 -0.000000000140 -1647.28082967040 -0.000000000017 -1647.28082967036 0.000000000040 -1647.28082967 10 1.642016825649e+03 -7.259332895670e+03 2.279283890890e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT43108.700S Sat Nov 20 10:44:26 2021 -2.24279710e-01 1.59994824e+00 6.06739641e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1647.2808297 2.8E-9 9.939E-6 -2.5918927,4.6606203,-2.0687276,-5.1627625,7.8853556,4.796375 C01 [X(C14H14Cl2N2O1)] 0.1889728 1.3616503 -1.043296 -0.000006622 0.000003371 0.000003923 0.000008520 -0.000003983 -0.000000724 -0.000015915 0.000021700 -0.000016518 0.000008811 -0.000020640 0.000003274 0.000006411 -0.000005707 0.000013675 0.000002485 0.000009741 0.000014248 -0.000024062 0.000002538 -0.000027312 0.000021867 -0.000008075 -0.000008662 0.000003588 -0.000003472 0.000009733 0.000005631 0.000001300 -0.000003926 -0.000002289 -0.000008651 0.000030639 -0.000006932 -0.000009626 -0.000006896 -0.000017236 -0.000014920 0.000005400 -0.000005252 0.000004163 0.000003378 0.000006288 -0.000005600 -0.000000403 -0.000024006 0.000014433 0.000003790 -0.000006408 0.000024419 -0.000026599 0.000027402 0.000003786 -0.000005655 -0.000006123 0.000001214 -0.000002072 0.000000774 -0.000001192 -0.000001318 0.000006326 0.000000983 0.000007934 0.000006856 -0.000003600 0.000011456 0.000000990 0.000000637 -0.000004073 0.000001024 0.000003866 -0.000003651 0.000003534 0.000001789 -0.000004032 0.000003030 -0.000003699 -0.000000412 0.000006628 -0.000003213 0.000000605 0.000001855 -0.000001171 0.000001983 0.000002739 -0.000001317 -0.000004156 -0.000001228 0.000000667 0.000000233 -0.000004930 0.000001971 0.000000292 -0.000002602 0.000001320 0.000002885 -0.000001154 -0.000003034 0.000002963 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization imazalil CONF3 gas EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imazalil CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imazalil/gas/CONF3/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 19 19 9 16 6 13 7 11 12 12 17 7 8 20 21 22 9 10 14 15 23 17 24 25 18 26 27 16 28 16 29 30 19 31 32 33 1.7669 1.7561 1.4233 1.4358 1.4533 1.3824 1.3695 1.3146 1.3773 1.5403 1.519 1.0956 1.0918 1.0909 1.3955 1.3977 1.3919 1.3888 1.0824 1.3705 1.0773 1.0784 1.5024 1.0992 1.093 1.3897 1.081 1.3914 1.0819 1.0788 1.3302 1.0866 1.084 1.0863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.7794 126.3988 126.742 106.5129 105.447 107.1426 112.1182 109.6433 111.1587 107.0709 109.5553 113.0357 109.3287 108.3088 108.3922 109.2538 108.4276 122.6856 119.8583 117.363 120.4297 117.2744 122.2951 121.8471 118.2455 119.9063 105.6892 121.6932 132.617 111.9478 121.5026 126.5431 113.9107 109.7043 104.1507 110.2232 110.4735 108.0871 118.385 120.6666 120.9482 118.884 120.8142 120.2997 119.0271 119.761 121.2114 110.3989 121.6036 127.997 123.8212 115.9165 120.2623 121.738 121.5057 116.7563 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 13 13 13 6 6 6 11 11 11 12 12 12 7 7 12 12 7 7 11 11 17 17 12 12 3 3 3 8 8 8 20 20 20 3 3 7 7 20 20 6 6 10 10 6 6 9 9 1 1 8 8 8 8 23 23 4 4 24 24 3 3 26 26 27 27 9 9 28 28 10 10 29 29 13 13 31 31 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 6 6 6 13 13 13 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 7 8 20 18 26 27 6 21 22 6 21 22 17 24 17 24 5 25 5 25 4 25 11 30 4 21 22 4 21 22 4 21 22 9 10 9 10 9 10 1 14 1 14 15 23 15 23 16 28 16 28 16 29 16 29 5 30 5 30 19 31 19 31 19 31 2 15 2 15 2 14 2 14 32 33 32 33 -145.797 91.9876 -29.93 -64.246 59.8397 175.3319 -100.2766 138.8939 20.9302 72.0406 -48.7888 -166.7525 174.2072 -5.5515 0.6226 -179.136 -174.2058 4.9273 -0.6499 178.4831 0.3877 -178.6923 0.0278 -179.7307 -68.1095 53.2505 171.2198 54.7031 176.063 -65.9676 174.3273 -64.3128 53.6566 -153.9707 29.6326 86.1304 -90.2662 -32.0028 151.6005 1.7573 -177.9185 178.2387 -1.4372 177.5888 -2.0315 1.0034 -178.6169 -178.8065 1.0594 0.879 -179.255 -0.036 -179.5098 179.5781 0.1043 -0.4138 179.3252 179.3071 -0.9539 122.4645 -57.5035 -1.3412 178.6908 -120.7283 59.3036 179.9244 0.1558 0.0589 -179.7098 179.6687 -0.5644 -0.8547 178.9122 178.984 -0.9292 -1.0492 179.0376 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00308 0.00352 0.00420 0.00566 0.00651 0.00777 0.01099 0.01147 0.01523 0.01698 0.01743 0.01896 0.01985 0.02109 0.02273 0.02475 0.02528 0.02691 0.02928 0.03045 0.03170 0.04064 0.04373 0.05118 0.05179 0.05237 0.05887 0.06115 0.06976 0.07074 0.07159 0.08427 0.10077 0.10104 0.10544 0.10619 0.11192 0.11321 0.11575 0.11691 0.12018 0.12332 0.12653 0.14037 0.15288 0.16041 0.16894 0.16982 0.18112 0.18699 0.19378 0.19925 0.20853 0.22644 0.22891 0.23584 0.24255 0.24492 0.24702 0.25518 0.25725 0.28779 0.29687 0.30713 0.31544 0.32160 0.32894 0.33504 0.33832 0.34266 0.34544 0.35127 0.35217 0.35303 0.35787 0.36226 0.36481 0.36538 0.36928 0.37062 0.37287 0.38966 0.39981 0.41662 0.42438 0.43946 0.44083 0.46084 0.46496 0.48548 0.50907 0.56998 0.62603 Angle between quadratic step and forces= 71.91 degrees. 1 2 0.00060453 0.00000014 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3.33904 3.31861 2.68967 2.71335 2.74630 2.61238 2.58805 2.48422 2.60274 2.91077 2.87043 2.07046 2.06329 2.06150 2.63713 2.64123 2.63031 2.62437 2.04545 2.58986 2.03578 2.03793 2.83907 2.07714 2.06556 2.62608 2.04281 2.62936 2.04442 2.03869 2.51374 2.05345 2.04847 2.05274 2.00328 2.20608 2.21206 1.85900 1.84040 1.86999 1.95683 1.91364 1.94009 1.86874 1.91210 1.97285 1.90815 1.89034 1.89180 1.90684 1.89242 2.14127 2.09192 2.04837 2.10190 2.04683 2.13445 2.12663 2.06377 2.09276 1.84462 2.12395 2.31460 1.95386 2.12062 2.20859 1.98812 1.91470 1.81777 1.92376 1.92813 1.88648 2.06621 2.10603 2.11094 2.07492 2.10861 2.09963 2.07742 2.09022 2.11554 1.92682 2.12238 2.23397 2.16109 2.02312 2.09897 2.12473 2.12067 2.03778 -2.54464 1.60549 -0.52238 -1.12130 1.04440 3.06012 -1.75016 2.42416 0.36530 1.25735 -0.85153 -2.91038 3.04049 -0.09689 0.01087 -3.12651 -3.04046 0.08600 -0.01134 3.11512 0.00677 -3.11877 0.00048 -3.13689 -1.18873 0.92940 2.98835 0.95475 3.07288 -1.15135 3.04258 -1.12247 0.93648 -2.68730 0.51719 1.50326 -1.57544 -0.55855 2.64593 0.03067 -3.10526 3.11085 -0.02508 3.09951 -0.03546 0.01751 -3.11745 -3.12076 0.01849 0.01534 -3.12859 -0.00063 -3.13304 3.13423 0.00182 -0.00722 3.12982 3.12950 -0.01665 2.13741 -1.00363 -0.02341 3.11874 -2.10711 1.03504 3.14027 0.00272 0.00103 -3.13653 3.13581 -0.00985 -0.01492 3.12261 3.12386 -0.01622 -0.01831 3.12480 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00033 0.00033 0.00032 0.00028 0.00028 0.00036 0.00035 -0.00003 -0.00004 -0.00003 -0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00002 0.00003 0.00002 0.00003 0.00001 0.00003 0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00011 -0.00011 0.00009 -0.00014 0.00014 -0.00008 0.00001 0.00000 0.00002 0.00001 -0.00004 -0.00003 -0.00002 -0.00002 -0.00023 -0.00021 0.00001 0.00003 3.33904 3.31867 2.68962 2.71329 2.74634 2.61236 2.58803 2.48423 2.60274 2.91082 2.87048 2.07046 2.06327 2.06147 2.63711 2.64122 2.63028 2.62437 2.04545 2.58981 2.03578 2.03793 2.83915 2.07713 2.06555 2.62607 2.04280 2.62933 2.04442 2.03869 2.51372 2.05344 2.04846 2.05273 2.00332 2.20614 2.21204 1.85900 1.84035 1.86997 1.95695 1.91362 1.94008 1.86870 1.91206 1.97285 1.90812 1.89031 1.89176 1.90682 1.89255 2.14122 2.09195 2.04839 2.10187 2.04686 2.13444 2.12663 2.06375 2.09278 1.84462 2.12391 2.31465 1.95387 2.12057 2.20863 1.98830 1.91466 1.81776 1.92368 1.92802 1.88653 2.06619 2.10607 2.11092 2.07488 2.10866 2.09961 2.07738 2.09021 2.11559 1.92686 2.12236 2.23396 2.16102 2.02314 2.09903 2.12472 2.12065 2.03781 -2.54536 1.60471 -0.52317 -1.12100 1.04471 3.06046 -1.75042 2.42396 0.36499 1.25748 -0.85132 -2.91029 3.04081 -0.09660 0.01085 -3.12655 -3.04075 0.08559 -0.01128 3.11505 0.00668 -3.11871 0.00056 -3.13684 -1.18851 0.92956 2.98863 0.95510 3.07316 -1.15095 3.04286 -1.12226 0.93682 -2.68697 0.51751 1.50354 -1.57517 -0.55820 2.64628 0.03064 -3.10530 3.11082 -0.02511 3.09951 -0.03546 0.01751 -3.11746 -3.12074 0.01851 0.01537 -3.12857 -0.00060 -3.13302 3.13426 0.00184 -0.00726 3.12980 3.12949 -0.01663 2.13752 -1.00374 -0.02332 3.11860 -2.10696 1.03496 3.14028 0.00272 0.00105 -3.13651 3.13577 -0.00988 -0.01494 3.12259 3.12363 -0.01642 -0.01830 3.12482 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.002082 0.000605 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.664636e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1690.7919133168 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 -0.0405638559 0.000000 5.407316 0.000000 4.450516 6.736372 0.000000 4.633280 6.533282 2.945417 0.000000 6.634714 7.045629 4.216887 2.224772 0.000000 3.120656 6.072640 1.423313 2.497292 4.331249 0.000000 3.653904 6.749224 2.385537 1.453279 3.622521 1.540315 0.000000 2.750871 4.554628 2.441539 2.943976 4.467332 1.518966 2.523659 0.000000 1.766944 4.006039 3.713348 3.894517 5.532360 2.558152 3.349032 1.395511 0.000000 4.030405 4.014755 2.827688 3.189044 3.983156 2.524815 3.350556 1.397680 2.386198 0.000000 4.859937 5.993089 4.125743 1.382411 2.256347 3.476133 2.531286 3.380240 4.007369 3.423243 0.000000 5.832423 7.114853 3.071540 1.369535 1.314593 3.243705 2.523670 3.731653 4.902617 3.557608 2.205207 0.000000 4.875290 7.272197 1.435844 4.371081 5.576311 2.408437 3.631238 3.248302 4.310659 3.658218 5.530032 4.455765 0.000000 2.704355 2.717256 4.852567 4.827498 6.124376 3.844933 4.569642 2.441396 1.391899 2.782502 4.614286 5.748245 5.404548 0.000000 4.538791 2.728699 4.198353 4.259637 4.737407 3.816463 4.562597 2.435272 2.772600 1.388757 4.097429 4.626127 4.890153 2.423035 0.000000 3.999117 1.756133 5.026077 4.961582 5.763517 4.316554 5.050995 2.798520 2.389064 2.394034 4.638360 5.613402 5.626767 1.389663 1.391398 0.000000 6.119020 6.347343 4.732836 2.194081 1.377309 4.429551 3.608409 4.274242 5.050771 3.889328 1.370497 2.142342 6.139646 5.481042 4.404164 5.179034 0.000000 4.707095 6.440864 2.463215 5.164614 6.313910 2.998415 4.485257 3.164275 3.965028 3.427777 6.095609 5.357282 1.502372 4.796803 4.356922 4.945758 6.711951 0.000000 4.548684 6.681567 3.532798 6.099604 7.468930 3.707856 5.219168 3.775687 4.159032 4.285734 6.970343 6.483389 2.500259 4.919717 5.031044 5.296793 7.733389 1.330212 0.000000 2.674586 6.547310 2.067535 3.403130 5.371359 1.095639 2.136309 2.149832 2.711960 3.376583 4.351702 4.235105 2.482168 4.083765 4.554838 4.818657 5.420908 2.996254 3.339887 0.000000 4.383869 7.811425 2.558711 2.086753 4.002991 2.150806 1.091845 3.453753 4.311706 4.257617 3.312173 2.777348 3.652193 5.593494 5.543959 6.095770 4.235618 4.784614 5.518927 2.469429 0.000000 3.094487 6.687258 3.325578 2.073193 4.282507 2.161206 1.090897 2.805938 3.169373 3.827895 2.646323 3.365897 4.440353 4.354883 4.854169 5.058122 3.939490 5.131158 5.662840 2.411426 1.770650 0.000000 4.883987 4.873003 2.470048 3.026068 3.398754 2.691157 3.401156 2.134720 3.364139 1.082405 3.476371 2.971843 3.377400 3.864838 2.144571 3.378388 3.663413 3.403822 4.508243 3.672235 4.134078 4.130133 0.000000 4.345650 5.693013 4.674086 2.153236 3.316326 3.731197 2.823921 3.449546 3.688588 3.721885 1.077286 3.230453 6.004818 4.193811 4.212128 4.421355 2.244584 6.441252 7.151135 4.433032 3.698291 2.510511 4.059888 0.000000 6.222477 7.769365 2.711794 2.140596 2.139961 3.306798 2.814526 4.078819 5.365913 3.948351 3.232462 1.078428 3.944780 6.320954 5.144648 6.208505 3.195601 5.029815 6.211191 4.212126 2.738596 3.819387 3.197430 4.208483 0.000000 4.780439 7.955462 2.081849 4.775267 6.240777 2.677957 3.760104 3.759091 4.623025 4.465810 5.989943 5.021122 1.099175 5.835512 5.708247 6.280300 6.747676 2.146390 2.623886 2.320757 3.579159 4.432998 4.315150 6.367935 4.492738 0.000000 5.950577 7.974083 2.005933 4.837437 5.683681 3.288117 4.305767 4.124421 5.291545 4.270127 6.046607 4.614251 1.093045 6.321190 5.479588 6.381259 6.460141 2.144911 3.212074 3.497203 4.182110 5.232142 3.737881 6.662679 3.901657 1.774527 0.000000 2.826619 2.863099 5.808480 5.706255 7.077151 4.711480 5.364238 3.417538 2.154258 3.863497 5.401291 6.717192 6.285167 1.081006 3.404838 2.155185 6.325289 5.616020 5.533730 4.781793 6.366468 4.977910 4.945817 4.816775 7.319386 6.608216 7.248688 0.000000 5.620317 2.870375 4.830988 4.839653 4.832634 4.677873 5.357827 3.415241 3.854368 2.153682 4.599261 4.949563 5.500576 3.400958 1.081863 2.150659 4.591220 4.953561 5.722068 5.493164 6.294811 5.741096 2.482634 4.839587 5.450954 6.420850 5.923990 4.296389 0.000000 6.838999 6.407539 5.749586 3.249258 2.148994 5.417373 4.630466 5.082206 5.717797 4.567223 2.205123 3.167841 7.134900 5.930426 4.800418 5.495264 1.078830 7.609110 8.617998 6.401629 5.285848 4.848646 4.402939 2.764702 4.184310 7.780969 7.444396 6.701609 4.829080 0.000000 5.165236 5.878457 2.801707 5.242893 6.068001 3.409089 4.844634 3.208500 4.076190 3.018101 6.035775 5.291540 2.205662 4.661441 3.757295 4.506092 6.478402 1.086640 2.099323 3.689208 5.274986 5.537480 2.904034 6.440313 5.031694 3.096985 2.559258 5.549769 4.173886 7.287976 0.000000 4.911096 6.379472 4.434966 6.852569 8.137871 4.520464 6.052593 4.269393 4.436272 4.630068 7.590304 7.252885 3.492569 4.914667 5.096640 5.212642 8.323665 2.112241 1.084003 4.201669 6.461903 6.426947 4.963259 7.707943 7.055198 3.706069 4.125828 5.419258 5.722798 9.134827 2.448175 0.000000 4.458613 7.430143 3.826042 6.350222 7.926714 3.872266 5.272139 4.217787 4.488167 4.984247 7.294334 6.836168 2.753050 5.400732 5.827269 5.993056 8.174643 2.111788 1.086262 3.221255 5.429650 5.621137 5.231643 7.415745 6.526774 2.415260 3.515406 5.915025 6.607139 9.109416 3.075271 1.848040 0.000000 C14H14Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3320509 0.2683011 0.2040733 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 518 RedAO= T EigKep= 1.26D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 5.95D-07 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.28082967022 -1647.28082967 1 1.642016825960e+03 -7.259332897534e+03 2.279283892443e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10185 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 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 83.82% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.38D-14 1.00D-09 XBig12= 2.13D+02 5.73D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.38D-14 1.00D-09 XBig12= 5.11D+01 1.12D+00. 99 vectors produced by pass 2 Test12= 3.38D-14 1.00D-09 XBig12= 5.03D-01 6.05D-02. 99 vectors produced by pass 3 Test12= 3.38D-14 1.00D-09 XBig12= 3.08D-03 4.99D-03. 99 vectors produced by pass 4 Test12= 3.38D-14 1.00D-09 XBig12= 7.30D-06 2.53D-04. 95 vectors produced by pass 5 Test12= 3.38D-14 1.00D-09 XBig12= 1.39D-08 9.32D-06. 43 vectors produced by pass 6 Test12= 3.38D-14 1.00D-09 XBig12= 2.20D-11 3.51D-07. 3 vectors produced by pass 7 Test12= 3.38D-14 1.00D-09 XBig12= 2.95D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 636 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.774 13.756 203.179 -6.061 21.331 180.491 320.433 27.630 294.968 -25.489 55.647 308.729 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT50080.500S Sat Nov 20 11:36:41 2021 -2.24279657e-01 1.59994827e+00 6.06739609e-01 2.15773698e+02 1.37557949e+01 2.03179333e+02 -6.06076924e+00 2.13306870e+01 1.80491461e+02 -1.0652 -0.0011 0.0012 0.0017 3.2144 3.9204 23.8715 31.7896 38.2319 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 23.8678 31.7864 38.2319 42.6408 64.0899 85.3798 90.4261 120.2932 147.4540 171.5521 174.0632 199.4772 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0.000000774 -0.000001190 -0.000001319 0.000006325 0.000000984 0.000007934 0.000006856 -0.000003599 0.000011457 0.000000995 0.000000634 -0.000004080 0.000001023 0.000003868 -0.000003647 0.000003533 0.000001793 -0.000004030 0.000003030 -0.000003699 -0.000000412 0.000006628 -0.000003212 0.000000607 0.000001856 -0.000001172 0.000001981 0.000002739 -0.000001316 -0.000004160 -0.000001229 0.000000670 0.000000233 -0.000004930 0.000001971 0.000000292 -0.000002605 0.000001320 0.000002885 -0.000001154 -0.000003034 0.000002964 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 20-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/gas/CONF3/opt-b3lyp- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imazalil CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1690.7919133168 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 -0.0405638559 0.000000 5.407316 0.000000 4.450516 6.736372 0.000000 4.633280 6.533282 2.945417 0.000000 6.634714 7.045629 4.216887 2.224772 0.000000 3.120656 6.072640 1.423313 2.497292 4.331249 0.000000 3.653904 6.749224 2.385537 1.453279 3.622521 1.540315 0.000000 2.750871 4.554628 2.441539 2.943976 4.467332 1.518966 2.523659 0.000000 1.766944 4.006039 3.713348 3.894517 5.532360 2.558152 3.349032 1.395511 0.000000 4.030405 4.014755 2.827688 3.189044 3.983156 2.524815 3.350556 1.397680 2.386198 0.000000 4.859937 5.993089 4.125743 1.382411 2.256347 3.476133 2.531286 3.380240 4.007369 3.423243 0.000000 5.832423 7.114853 3.071540 1.369535 1.314593 3.243705 2.523670 3.731653 4.902617 3.557608 2.205207 0.000000 4.875290 7.272197 1.435844 4.371081 5.576311 2.408437 3.631238 3.248302 4.310659 3.658218 5.530032 4.455765 0.000000 2.704355 2.717256 4.852567 4.827498 6.124376 3.844933 4.569642 2.441396 1.391899 2.782502 4.614286 5.748245 5.404548 0.000000 4.538791 2.728699 4.198353 4.259637 4.737407 3.816463 4.562597 2.435272 2.772600 1.388757 4.097429 4.626127 4.890153 2.423035 0.000000 3.999117 1.756133 5.026077 4.961582 5.763517 4.316554 5.050995 2.798520 2.389064 2.394034 4.638360 5.613402 5.626767 1.389663 1.391398 0.000000 6.119020 6.347343 4.732836 2.194081 1.377309 4.429551 3.608409 4.274242 5.050771 3.889328 1.370497 2.142342 6.139646 5.481042 4.404164 5.179034 0.000000 4.707095 6.440864 2.463215 5.164614 6.313910 2.998415 4.485257 3.164275 3.965028 3.427777 6.095609 5.357282 1.502372 4.796803 4.356922 4.945758 6.711951 0.000000 4.548684 6.681567 3.532798 6.099604 7.468930 3.707856 5.219168 3.775687 4.159032 4.285734 6.970343 6.483389 2.500259 4.919717 5.031044 5.296793 7.733389 1.330212 0.000000 2.674586 6.547310 2.067535 3.403130 5.371359 1.095639 2.136309 2.149832 2.711960 3.376583 4.351702 4.235105 2.482168 4.083765 4.554838 4.818657 5.420908 2.996254 3.339887 0.000000 4.383869 7.811425 2.558711 2.086753 4.002991 2.150806 1.091845 3.453753 4.311706 4.257617 3.312173 2.777348 3.652193 5.593494 5.543959 6.095770 4.235618 4.784614 5.518927 2.469429 0.000000 3.094487 6.687258 3.325578 2.073193 4.282507 2.161206 1.090897 2.805938 3.169373 3.827895 2.646323 3.365897 4.440353 4.354883 4.854169 5.058122 3.939490 5.131158 5.662840 2.411426 1.770650 0.000000 4.883987 4.873003 2.470048 3.026068 3.398754 2.691157 3.401156 2.134720 3.364139 1.082405 3.476371 2.971843 3.377400 3.864838 2.144571 3.378388 3.663413 3.403822 4.508243 3.672235 4.134078 4.130133 0.000000 4.345650 5.693013 4.674086 2.153236 3.316326 3.731197 2.823921 3.449546 3.688588 3.721885 1.077286 3.230453 6.004818 4.193811 4.212128 4.421355 2.244584 6.441252 7.151135 4.433032 3.698291 2.510511 4.059888 0.000000 6.222477 7.769365 2.711794 2.140596 2.139961 3.306798 2.814526 4.078819 5.365913 3.948351 3.232462 1.078428 3.944780 6.320954 5.144648 6.208505 3.195601 5.029815 6.211191 4.212126 2.738596 3.819387 3.197430 4.208483 0.000000 4.780439 7.955462 2.081849 4.775267 6.240777 2.677957 3.760104 3.759091 4.623025 4.465810 5.989943 5.021122 1.099175 5.835512 5.708247 6.280300 6.747676 2.146390 2.623886 2.320757 3.579159 4.432998 4.315150 6.367935 4.492738 0.000000 5.950577 7.974083 2.005933 4.837437 5.683681 3.288117 4.305767 4.124421 5.291545 4.270127 6.046607 4.614251 1.093045 6.321190 5.479588 6.381259 6.460141 2.144911 3.212074 3.497203 4.182110 5.232142 3.737881 6.662679 3.901657 1.774527 0.000000 2.826619 2.863099 5.808480 5.706255 7.077151 4.711480 5.364238 3.417538 2.154258 3.863497 5.401291 6.717192 6.285167 1.081006 3.404838 2.155185 6.325289 5.616020 5.533730 4.781793 6.366468 4.977910 4.945817 4.816775 7.319386 6.608216 7.248688 0.000000 5.620317 2.870375 4.830988 4.839653 4.832634 4.677873 5.357827 3.415241 3.854368 2.153682 4.599261 4.949563 5.500576 3.400958 1.081863 2.150659 4.591220 4.953561 5.722068 5.493164 6.294811 5.741096 2.482634 4.839587 5.450954 6.420850 5.923990 4.296389 0.000000 6.838999 6.407539 5.749586 3.249258 2.148994 5.417373 4.630466 5.082206 5.717797 4.567223 2.205123 3.167841 7.134900 5.930426 4.800418 5.495264 1.078830 7.609110 8.617998 6.401629 5.285848 4.848646 4.402939 2.764702 4.184310 7.780969 7.444396 6.701609 4.829080 0.000000 5.165236 5.878457 2.801707 5.242893 6.068001 3.409089 4.844634 3.208500 4.076190 3.018101 6.035775 5.291540 2.205662 4.661441 3.757295 4.506092 6.478402 1.086640 2.099323 3.689208 5.274986 5.537480 2.904034 6.440313 5.031694 3.096985 2.559258 5.549769 4.173886 7.287976 0.000000 4.911096 6.379472 4.434966 6.852569 8.137871 4.520464 6.052593 4.269393 4.436272 4.630068 7.590304 7.252885 3.492569 4.914667 5.096640 5.212642 8.323665 2.112241 1.084003 4.201669 6.461903 6.426947 4.963259 7.707943 7.055198 3.706069 4.125828 5.419258 5.722798 9.134827 2.448175 0.000000 4.458613 7.430143 3.826042 6.350222 7.926714 3.872266 5.272139 4.217787 4.488167 4.984247 7.294334 6.836168 2.753050 5.400732 5.827269 5.993056 8.174643 2.111788 1.086262 3.221255 5.429650 5.621137 5.231643 7.415745 6.526774 2.415260 3.515406 5.915025 6.607139 9.109416 3.075271 1.848040 0.000000 C14H14Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3320509 0.2683011 0.2040733 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 518 RedAO= T EigKep= 1.26D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 5.95D-07 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.28082967028 -1647.28082967 1 1.642016825614e+03 -7.259332897434e+03 2.279283892689e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT418.300S Sat Nov 20 11:37:09 2021 GINC-BELVIS28 PAULAPLA 20-Nov-2021 0 Wavefunction imazalil CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.2808297 RMSD=1.489e-09 Dipole=0.1889728,1.3616504,-1.0432961 Quadrupole=-2.5918918,4.6606192,-2.0687274,-5.1627633,7.8853542,4.7963752 PG=C01 [X(C14H14Cl2N2O1)] 0 0.2764122447 0.5449646593 -2.9547305289 0 3.881130842 -2.1415541317 0.0498796822 0 -1.498173766 1.8181724635 0.9230111316 0 -2.5213751751 -0.9018273794 0.4432781634 0 -2.7555090637 -1.9239805932 2.4054185977 0 -1.2357009926 1.1116410384 -0.284358936 0 -2.4321012111 0.1732378213 -0.5305214692 0 0.0672442109 0.3335369815 -0.2199837385 0 0.8092969292 0.0108860766 -1.3569554841 0 0.5269845609 -0.1535115512 1.0067730526 0 -2.1077987991 -2.2085259834 0.2628487113 0 -2.8921553197 -0.7887334283 1.7568069018 0 -1.0069242105 3.1670977296 0.949872196 0 1.9802313388 -0.7388936826 -1.2927308972 0 1.6863474257 -0.9115591589 1.1062104091 0 2.4070285962 -1.1923606914 -0.050404577 0 -2.2658656669 -2.8186753541 1.4798103185 0 0.490002719 3.2715813891 0.8762853175 0 1.1394155797 3.9504930599 -0.0654178225 0 -1.2013089241 1.8157419899 -1.1230989114 0 -3.347881627 0.7669036926 -0.4984023115 0 -2.3432074663 -0.2701383097 -1.5232812835 0 -0.0501477944 0.0690192687 1.895029082 0 -1.7480395855 -2.5619853792 -0.6890887026 0 -3.2350202068 0.1478839854 2.1669277246 0 -1.4686035087 3.7458941772 0.1374480037 0 -1.3717276594 3.5654679629 1.9001183144 0 2.54098977 -0.96349311 -2.1892122697 0 2.0227212655 -1.2868167855 2.0635301756 0 -2.0600906499 -3.8452996583 1.7397594725 0 1.041319728 2.7492741642 1.6534799358 0 2.2213216831 4.0169051562 -0.0769151486 0 0.6092804537 4.467021431 -0.8604772647 Gaussian 16 20-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/gas/CONF3/opt-b3lyp- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum imazalil CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1690.7919133168 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 -0.0405638559 0.000000 5.407316 0.000000 4.450516 6.736372 0.000000 4.633280 6.533282 2.945417 0.000000 6.634714 7.045629 4.216887 2.224772 0.000000 3.120656 6.072640 1.423313 2.497292 4.331249 0.000000 3.653904 6.749224 2.385537 1.453279 3.622521 1.540315 0.000000 2.750871 4.554628 2.441539 2.943976 4.467332 1.518966 2.523659 0.000000 1.766944 4.006039 3.713348 3.894517 5.532360 2.558152 3.349032 1.395511 0.000000 4.030405 4.014755 2.827688 3.189044 3.983156 2.524815 3.350556 1.397680 2.386198 0.000000 4.859937 5.993089 4.125743 1.382411 2.256347 3.476133 2.531286 3.380240 4.007369 3.423243 0.000000 5.832423 7.114853 3.071540 1.369535 1.314593 3.243705 2.523670 3.731653 4.902617 3.557608 2.205207 0.000000 4.875290 7.272197 1.435844 4.371081 5.576311 2.408437 3.631238 3.248302 4.310659 3.658218 5.530032 4.455765 0.000000 2.704355 2.717256 4.852567 4.827498 6.124376 3.844933 4.569642 2.441396 1.391899 2.782502 4.614286 5.748245 5.404548 0.000000 4.538791 2.728699 4.198353 4.259637 4.737407 3.816463 4.562597 2.435272 2.772600 1.388757 4.097429 4.626127 4.890153 2.423035 0.000000 3.999117 1.756133 5.026077 4.961582 5.763517 4.316554 5.050995 2.798520 2.389064 2.394034 4.638360 5.613402 5.626767 1.389663 1.391398 0.000000 6.119020 6.347343 4.732836 2.194081 1.377309 4.429551 3.608409 4.274242 5.050771 3.889328 1.370497 2.142342 6.139646 5.481042 4.404164 5.179034 0.000000 4.707095 6.440864 2.463215 5.164614 6.313910 2.998415 4.485257 3.164275 3.965028 3.427777 6.095609 5.357282 1.502372 4.796803 4.356922 4.945758 6.711951 0.000000 4.548684 6.681567 3.532798 6.099604 7.468930 3.707856 5.219168 3.775687 4.159032 4.285734 6.970343 6.483389 2.500259 4.919717 5.031044 5.296793 7.733389 1.330212 0.000000 2.674586 6.547310 2.067535 3.403130 5.371359 1.095639 2.136309 2.149832 2.711960 3.376583 4.351702 4.235105 2.482168 4.083765 4.554838 4.818657 5.420908 2.996254 3.339887 0.000000 4.383869 7.811425 2.558711 2.086753 4.002991 2.150806 1.091845 3.453753 4.311706 4.257617 3.312173 2.777348 3.652193 5.593494 5.543959 6.095770 4.235618 4.784614 5.518927 2.469429 0.000000 3.094487 6.687258 3.325578 2.073193 4.282507 2.161206 1.090897 2.805938 3.169373 3.827895 2.646323 3.365897 4.440353 4.354883 4.854169 5.058122 3.939490 5.131158 5.662840 2.411426 1.770650 0.000000 4.883987 4.873003 2.470048 3.026068 3.398754 2.691157 3.401156 2.134720 3.364139 1.082405 3.476371 2.971843 3.377400 3.864838 2.144571 3.378388 3.663413 3.403822 4.508243 3.672235 4.134078 4.130133 0.000000 4.345650 5.693013 4.674086 2.153236 3.316326 3.731197 2.823921 3.449546 3.688588 3.721885 1.077286 3.230453 6.004818 4.193811 4.212128 4.421355 2.244584 6.441252 7.151135 4.433032 3.698291 2.510511 4.059888 0.000000 6.222477 7.769365 2.711794 2.140596 2.139961 3.306798 2.814526 4.078819 5.365913 3.948351 3.232462 1.078428 3.944780 6.320954 5.144648 6.208505 3.195601 5.029815 6.211191 4.212126 2.738596 3.819387 3.197430 4.208483 0.000000 4.780439 7.955462 2.081849 4.775267 6.240777 2.677957 3.760104 3.759091 4.623025 4.465810 5.989943 5.021122 1.099175 5.835512 5.708247 6.280300 6.747676 2.146390 2.623886 2.320757 3.579159 4.432998 4.315150 6.367935 4.492738 0.000000 5.950577 7.974083 2.005933 4.837437 5.683681 3.288117 4.305767 4.124421 5.291545 4.270127 6.046607 4.614251 1.093045 6.321190 5.479588 6.381259 6.460141 2.144911 3.212074 3.497203 4.182110 5.232142 3.737881 6.662679 3.901657 1.774527 0.000000 2.826619 2.863099 5.808480 5.706255 7.077151 4.711480 5.364238 3.417538 2.154258 3.863497 5.401291 6.717192 6.285167 1.081006 3.404838 2.155185 6.325289 5.616020 5.533730 4.781793 6.366468 4.977910 4.945817 4.816775 7.319386 6.608216 7.248688 0.000000 5.620317 2.870375 4.830988 4.839653 4.832634 4.677873 5.357827 3.415241 3.854368 2.153682 4.599261 4.949563 5.500576 3.400958 1.081863 2.150659 4.591220 4.953561 5.722068 5.493164 6.294811 5.741096 2.482634 4.839587 5.450954 6.420850 5.923990 4.296389 0.000000 6.838999 6.407539 5.749586 3.249258 2.148994 5.417373 4.630466 5.082206 5.717797 4.567223 2.205123 3.167841 7.134900 5.930426 4.800418 5.495264 1.078830 7.609110 8.617998 6.401629 5.285848 4.848646 4.402939 2.764702 4.184310 7.780969 7.444396 6.701609 4.829080 0.000000 5.165236 5.878457 2.801707 5.242893 6.068001 3.409089 4.844634 3.208500 4.076190 3.018101 6.035775 5.291540 2.205662 4.661441 3.757295 4.506092 6.478402 1.086640 2.099323 3.689208 5.274986 5.537480 2.904034 6.440313 5.031694 3.096985 2.559258 5.549769 4.173886 7.287976 0.000000 4.911096 6.379472 4.434966 6.852569 8.137871 4.520464 6.052593 4.269393 4.436272 4.630068 7.590304 7.252885 3.492569 4.914667 5.096640 5.212642 8.323665 2.112241 1.084003 4.201669 6.461903 6.426947 4.963259 7.707943 7.055198 3.706069 4.125828 5.419258 5.722798 9.134827 2.448175 0.000000 4.458613 7.430143 3.826042 6.350222 7.926714 3.872266 5.272139 4.217787 4.488167 4.984247 7.294334 6.836168 2.753050 5.400732 5.827269 5.993056 8.174643 2.111788 1.086262 3.221255 5.429650 5.621137 5.231643 7.415745 6.526774 2.415260 3.515406 5.915025 6.607139 9.109416 3.075271 1.848040 0.000000 C14H14Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3320509 0.2683011 0.2040733 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 518 RedAO= T EigKep= 1.26D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 5.95D-07 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.28082967027 -1647.28082967 1 1.642016825614e+03 -7.259332897434e+03 2.279283892689e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4416 279.14 0.0026 0.000 77 78 0.67563 77 79 0.19665 -1647.11760292 2 Singlet-A 4.4659 277.63 0.0005 0.000 77 78 -0.19396 77 79 0.67732 3 Singlet-A 4.9684 249.55 0.0027 0.000 73 78 -0.22637 74 78 0.29434 75 78 0.12061 76 78 -0.13754 76 79 0.55143 4 Singlet-A 5.2405 236.59 0.0009 0.000 77 80 0.69585 5 Singlet-A 5.2775 234.93 0.0044 0.000 77 81 0.69905 6 Singlet-A 5.3969 229.73 0.0881 0.000 73 79 0.13130 74 78 0.11006 74 79 -0.17170 75 78 0.12349 76 78 0.62071 76 79 0.12574 7 Singlet-A 5.4717 226.59 0.0111 0.000 77 82 0.66702 77 84 0.12282 8 Singlet-A 5.5299 224.21 0.0050 0.000 73 78 0.20237 75 78 0.56953 75 79 0.31890 9 Singlet-A 5.5566 223.13 0.0165 0.000 73 79 0.20896 75 78 -0.30000 75 79 0.57860 76 79 0.11271 10 Singlet-A 5.6278 220.31 0.0019 0.000 73 78 0.41898 73 79 0.10550 74 78 0.45860 74 79 0.21028 75 78 -0.18917 PT22258.300S Sat Nov 20 12:00:23 2021 GINC-BELVIS28 PAULAPLA 20-Nov-2021 0 Electronic spectrum imazalil CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.2808297 RMSD=3.150e-09 PG=C01 [X(C14H14Cl2N2O1)] 0 0.2764122447 0.5449646593 -2.9547305289 0 3.881130842 -2.1415541317 0.0498796822 0 -1.498173766 1.8181724635 0.9230111316 0 -2.5213751751 -0.9018273794 0.4432781634 0 -2.7555090637 -1.9239805932 2.4054185977 0 -1.2357009926 1.1116410384 -0.284358936 0 -2.4321012111 0.1732378213 -0.5305214692 0 0.0672442109 0.3335369815 -0.2199837385 0 0.8092969292 0.0108860766 -1.3569554841 0 0.5269845609 -0.1535115512 1.0067730526 0 -2.1077987991 -2.2085259834 0.2628487113 0 -2.8921553197 -0.7887334283 1.7568069018 0 -1.0069242105 3.1670977296 0.949872196 0 1.9802313388 -0.7388936826 -1.2927308972 0 1.6863474257 -0.9115591589 1.1062104091 0 2.4070285962 -1.1923606914 -0.050404577 0 -2.2658656669 -2.8186753541 1.4798103185 0 0.490002719 3.2715813891 0.8762853175 0 1.1394155797 3.9504930599 -0.0654178225 0 -1.2013089241 1.8157419899 -1.1230989114 0 -3.347881627 0.7669036926 -0.4984023115 0 -2.3432074663 -0.2701383097 -1.5232812835 0 -0.0501477944 0.0690192687 1.895029082 0 -1.7480395855 -2.5619853792 -0.6890887026 0 -3.2350202068 0.1478839854 2.1669277246 0 -1.4686035087 3.7458941772 0.1374480037 0 -1.3717276594 3.5654679629 1.9001183144 0 2.54098977 -0.96349311 -2.1892122697 0 2.0227212655 -1.2868167855 2.0635301756 0 -2.0600906499 -3.8452996583 1.7397594725 0 1.041319728 2.7492741642 1.6534799358 0 2.2213216831 4.0169051562 -0.0769151486 0 0.6092804537 4.467021431 -0.8604772647 Gaussian 16 20-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/gas/CONF3/opt-b3lyp- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imazalil CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 997 A 883 A 883 1290 997 77 77 1690.7919133168 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 -0.0405638559 0.000000 5.407316 0.000000 4.450516 6.736372 0.000000 4.633280 6.533282 2.945417 0.000000 6.634714 7.045629 4.216887 2.224772 0.000000 3.120656 6.072640 1.423313 2.497292 4.331249 0.000000 3.653904 6.749224 2.385537 1.453279 3.622521 1.540315 0.000000 2.750871 4.554628 2.441539 2.943976 4.467332 1.518966 2.523659 0.000000 1.766944 4.006039 3.713348 3.894517 5.532360 2.558152 3.349032 1.395511 0.000000 4.030405 4.014755 2.827688 3.189044 3.983156 2.524815 3.350556 1.397680 2.386198 0.000000 4.859937 5.993089 4.125743 1.382411 2.256347 3.476133 2.531286 3.380240 4.007369 3.423243 0.000000 5.832423 7.114853 3.071540 1.369535 1.314593 3.243705 2.523670 3.731653 4.902617 3.557608 2.205207 0.000000 4.875290 7.272197 1.435844 4.371081 5.576311 2.408437 3.631238 3.248302 4.310659 3.658218 5.530032 4.455765 0.000000 2.704355 2.717256 4.852567 4.827498 6.124376 3.844933 4.569642 2.441396 1.391899 2.782502 4.614286 5.748245 5.404548 0.000000 4.538791 2.728699 4.198353 4.259637 4.737407 3.816463 4.562597 2.435272 2.772600 1.388757 4.097429 4.626127 4.890153 2.423035 0.000000 3.999117 1.756133 5.026077 4.961582 5.763517 4.316554 5.050995 2.798520 2.389064 2.394034 4.638360 5.613402 5.626767 1.389663 1.391398 0.000000 6.119020 6.347343 4.732836 2.194081 1.377309 4.429551 3.608409 4.274242 5.050771 3.889328 1.370497 2.142342 6.139646 5.481042 4.404164 5.179034 0.000000 4.707095 6.440864 2.463215 5.164614 6.313910 2.998415 4.485257 3.164275 3.965028 3.427777 6.095609 5.357282 1.502372 4.796803 4.356922 4.945758 6.711951 0.000000 4.548684 6.681567 3.532798 6.099604 7.468930 3.707856 5.219168 3.775687 4.159032 4.285734 6.970343 6.483389 2.500259 4.919717 5.031044 5.296793 7.733389 1.330212 0.000000 2.674586 6.547310 2.067535 3.403130 5.371359 1.095639 2.136309 2.149832 2.711960 3.376583 4.351702 4.235105 2.482168 4.083765 4.554838 4.818657 5.420908 2.996254 3.339887 0.000000 4.383869 7.811425 2.558711 2.086753 4.002991 2.150806 1.091845 3.453753 4.311706 4.257617 3.312173 2.777348 3.652193 5.593494 5.543959 6.095770 4.235618 4.784614 5.518927 2.469429 0.000000 3.094487 6.687258 3.325578 2.073193 4.282507 2.161206 1.090897 2.805938 3.169373 3.827895 2.646323 3.365897 4.440353 4.354883 4.854169 5.058122 3.939490 5.131158 5.662840 2.411426 1.770650 0.000000 4.883987 4.873003 2.470048 3.026068 3.398754 2.691157 3.401156 2.134720 3.364139 1.082405 3.476371 2.971843 3.377400 3.864838 2.144571 3.378388 3.663413 3.403822 4.508243 3.672235 4.134078 4.130133 0.000000 4.345650 5.693013 4.674086 2.153236 3.316326 3.731197 2.823921 3.449546 3.688588 3.721885 1.077286 3.230453 6.004818 4.193811 4.212128 4.421355 2.244584 6.441252 7.151135 4.433032 3.698291 2.510511 4.059888 0.000000 6.222477 7.769365 2.711794 2.140596 2.139961 3.306798 2.814526 4.078819 5.365913 3.948351 3.232462 1.078428 3.944780 6.320954 5.144648 6.208505 3.195601 5.029815 6.211191 4.212126 2.738596 3.819387 3.197430 4.208483 0.000000 4.780439 7.955462 2.081849 4.775267 6.240777 2.677957 3.760104 3.759091 4.623025 4.465810 5.989943 5.021122 1.099175 5.835512 5.708247 6.280300 6.747676 2.146390 2.623886 2.320757 3.579159 4.432998 4.315150 6.367935 4.492738 0.000000 5.950577 7.974083 2.005933 4.837437 5.683681 3.288117 4.305767 4.124421 5.291545 4.270127 6.046607 4.614251 1.093045 6.321190 5.479588 6.381259 6.460141 2.144911 3.212074 3.497203 4.182110 5.232142 3.737881 6.662679 3.901657 1.774527 0.000000 2.826619 2.863099 5.808480 5.706255 7.077151 4.711480 5.364238 3.417538 2.154258 3.863497 5.401291 6.717192 6.285167 1.081006 3.404838 2.155185 6.325289 5.616020 5.533730 4.781793 6.366468 4.977910 4.945817 4.816775 7.319386 6.608216 7.248688 0.000000 5.620317 2.870375 4.830988 4.839653 4.832634 4.677873 5.357827 3.415241 3.854368 2.153682 4.599261 4.949563 5.500576 3.400958 1.081863 2.150659 4.591220 4.953561 5.722068 5.493164 6.294811 5.741096 2.482634 4.839587 5.450954 6.420850 5.923990 4.296389 0.000000 6.838999 6.407539 5.749586 3.249258 2.148994 5.417373 4.630466 5.082206 5.717797 4.567223 2.205123 3.167841 7.134900 5.930426 4.800418 5.495264 1.078830 7.609110 8.617998 6.401629 5.285848 4.848646 4.402939 2.764702 4.184310 7.780969 7.444396 6.701609 4.829080 0.000000 5.165236 5.878457 2.801707 5.242893 6.068001 3.409089 4.844634 3.208500 4.076190 3.018101 6.035775 5.291540 2.205662 4.661441 3.757295 4.506092 6.478402 1.086640 2.099323 3.689208 5.274986 5.537480 2.904034 6.440313 5.031694 3.096985 2.559258 5.549769 4.173886 7.287976 0.000000 4.911096 6.379472 4.434966 6.852569 8.137871 4.520464 6.052593 4.269393 4.436272 4.630068 7.590304 7.252885 3.492569 4.914667 5.096640 5.212642 8.323665 2.112241 1.084003 4.201669 6.461903 6.426947 4.963259 7.707943 7.055198 3.706069 4.125828 5.419258 5.722798 9.134827 2.448175 0.000000 4.458613 7.430143 3.826042 6.350222 7.926714 3.872266 5.272139 4.217787 4.488167 4.984247 7.294334 6.836168 2.753050 5.400732 5.827269 5.993056 8.174643 2.111788 1.086262 3.221255 5.429650 5.621137 5.231643 7.415745 6.526774 2.415260 3.515406 5.915025 6.607139 9.109416 3.075271 1.848040 0.000000 C14H14Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3320509 0.2683011 0.2040733 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 883 RedAO= T EigKep= 1.45D-06 NBF= 883 NBsUse= 879 1.00D-06 EigRej= 9.87D-07 NBFU= 879 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 991 991 991 991 991 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.28483227763 -1647.34191728391 -0.057085006281 -1647.34171690137 0.000200382538 -1647.34229927381 -0.000582372437 -1647.34232238695 -0.000023113146 -1647.34232797228 -0.000005585333 -1647.34232904383 -0.000001071543 -1647.34232907682 -0.000000032987 -1647.34232908757 -0.000000010750 -1647.34232908855 -0.000000000986 -1647.34232908849 0.000000000061 -1647.34232908859 -0.000000000097 -1647.34232909 12 1.641754861719e+03 -7.259446988625e+03 2.279598448357e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772860562 LenY= 3771865556 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT24661.800S Sat Nov 20 12:26:07 2021 GINC-BELVIS28 PAULAPLA 20-Nov-2021 0 Single Point imazalil CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.3423291 RMSD=6.577e-09 Dipole=0.1707222,1.3323389,-1.0061668 Quadrupole=-2.4333202,4.4396374,-2.0063172,-4.9849578,7.6364983,4.7650839 PG=C01 [X(C14H14Cl2N2O1)] 0 0.2764122447 0.5449646593 -2.9547305289 0 3.881130842 -2.1415541317 0.0498796822 0 -1.498173766 1.8181724635 0.9230111316 0 -2.5213751751 -0.9018273794 0.4432781634 0 -2.7555090637 -1.9239805932 2.4054185977 0 -1.2357009926 1.1116410384 -0.284358936 0 -2.4321012111 0.1732378213 -0.5305214692 0 0.0672442109 0.3335369815 -0.2199837385 0 0.8092969292 0.0108860766 -1.3569554841 0 0.5269845609 -0.1535115512 1.0067730526 0 -2.1077987991 -2.2085259834 0.2628487113 0 -2.8921553197 -0.7887334283 1.7568069018 0 -1.0069242105 3.1670977296 0.949872196 0 1.9802313388 -0.7388936826 -1.2927308972 0 1.6863474257 -0.9115591589 1.1062104091 0 2.4070285962 -1.1923606914 -0.050404577 0 -2.2658656669 -2.8186753541 1.4798103185 0 0.490002719 3.2715813891 0.8762853175 0 1.1394155797 3.9504930599 -0.0654178225 0 -1.2013089241 1.8157419899 -1.1230989114 0 -3.347881627 0.7669036926 -0.4984023115 0 -2.3432074663 -0.2701383097 -1.5232812835 0 -0.0501477944 0.0690192687 1.895029082 0 -1.7480395855 -2.5619853792 -0.6890887026 0 -3.2350202068 0.1478839854 2.1669277246 0 -1.4686035087 3.7458941772 0.1374480037 0 -1.3717276594 3.5654679629 1.9001183144 0 2.54098977 -0.96349311 -2.1892122697 0 2.0227212655 -1.2868167855 2.0635301756 0 -2.0600906499 -3.8452996583 1.7397594725 0 1.041319728 2.7492741642 1.6534799358 0 2.2213216831 4.0169051562 -0.0769151486 0 0.6092804537 4.467021431 -0.8604772647