Gaussian 16 GINC-CIBELES2-315 PAULAPLA Optimization cyproconazole_RR CONF5 gas EM64L-G16RevC.01 3-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 77 77 556 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H18ClN3O)] C1[X(C15H18ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 273.6329999999998 0 1 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2507923/Gau-19039.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2507923/" chk=/home/paulapla/almacen/ADAMA/censo_results/cyproconazole_RR/gas/CONF5/opt-b #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 cyproconazole_RR CONF5 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 20 19 10 32 4 12 18 20 18 20 7 8 9 21 8 22 23 24 25 10 11 26 12 13 27 28 29 30 31 14 15 16 33 17 34 19 35 19 36 37 38 1.7277 1.403 0.9701 1.3369 1.4499 1.3379 1.3126 1.3103 1.344 1.5014 1.4964 1.5121 1.0854 1.4963 1.0825 1.083 1.0818 1.0834 1.5597 1.5273 1.0981 1.5447 1.5229 1.0912 1.0879 1.09 1.0923 1.0876 1.3931 1.3929 1.3862 1.0822 1.3854 1.0796 1.3836 1.0812 1.3843 1.0813 1.0793 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 10 4 4 12 3 18 7 7 8 8 9 6 6 8 8 22 6 6 7 7 24 6 6 6 10 10 11 2 2 2 9 9 12 9 9 9 27 27 28 3 3 3 10 10 30 10 10 14 13 13 16 13 13 17 14 14 19 15 15 19 3 3 5 1 1 16 4 4 5 2 3 3 3 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 12 18 18 20 20 9 21 9 21 21 22 23 22 23 23 24 25 24 25 25 10 11 26 11 26 26 9 12 13 12 13 13 27 28 29 28 29 29 10 30 31 30 31 31 14 15 15 16 33 33 17 34 34 19 35 35 19 36 36 5 37 37 16 17 17 5 38 38 108.0769 121.9661 108.9929 128.9596 103.2667 102.7413 122.9964 115.5398 119.2691 114.226 114.1503 118.6613 118.7885 116.689 118.5113 113.9595 118.5526 117.9268 118.6969 117.3784 113.9249 114.9194 108.906 107.6219 111.0877 106.5299 107.4435 109.8196 108.6752 106.4777 112.6033 111.117 107.9261 111.4399 112.1383 109.7445 107.998 107.3917 107.9494 113.6416 108.9801 106.2249 108.1592 111.6479 108.0308 122.3269 119.9701 117.6992 121.6271 120.9237 117.4488 121.3334 119.8356 118.831 119.3743 120.2724 120.3532 119.6934 120.1135 120.1923 110.5635 123.1167 126.3196 119.7997 119.9308 120.2693 114.4325 121.8797 123.6876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 32 32 32 12 18 4 4 4 18 18 18 4 4 12 12 3 3 20 20 18 18 9 9 21 21 9 9 21 21 7 7 7 8 8 8 21 21 21 22 22 23 23 6 6 6 11 11 11 26 26 26 6 6 6 10 10 10 26 26 26 2 2 2 9 9 9 13 13 13 2 2 9 9 12 12 10 10 15 15 10 10 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 36 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 4 4 12 12 12 12 12 12 18 18 18 18 20 20 18 18 20 20 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 9 12 13 20 20 10 30 31 10 30 31 5 37 5 37 5 38 3 37 4 38 22 23 22 23 24 25 24 25 10 11 26 10 11 26 10 11 26 24 25 24 25 2 12 13 2 12 13 2 12 13 27 28 29 27 28 29 27 28 29 3 30 31 3 30 31 3 30 31 14 15 14 15 14 15 16 33 16 33 17 34 17 34 19 35 19 35 19 36 19 36 1 17 1 17 1 16 1 16 71.6915 -51.8866 -167.9131 -177.5449 -0.5518 -43.0516 77.6345 -166.1986 140.6056 -98.7084 17.4586 0.4688 -179.3937 177.188 -2.6745 0.4766 -179.3757 -0.165 179.6921 -0.2055 179.6438 1.3491 -144.5879 149.6593 3.7223 138.0622 -6.1292 -1.9774 -146.1689 86.3362 -148.3203 -32.1367 157.5637 -77.0928 39.0907 -62.3682 62.9753 179.1589 -142.4553 1.0714 -0.2395 143.2871 177.9386 -60.8142 60.3966 53.7388 174.986 -63.8032 -62.9778 58.2694 179.4802 -60.2213 178.5712 58.6036 67.3256 -53.8819 -173.8496 -176.5192 62.2733 -57.6944 63.9186 -57.228 -175.956 -57.9789 -179.1255 62.1465 179.0074 57.8608 -60.8672 161.8878 -18.8454 -78.5564 100.7104 45.3594 -135.3737 178.9419 -0.8386 -0.3408 179.8788 -178.6209 1.4047 0.6793 -179.295 -0.1126 179.7672 179.6752 -0.445 -0.5623 179.7717 179.4123 -0.2538 -179.9345 0.2438 0.1858 -179.636 -179.7344 0.0871 -0.0686 179.7529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 576 A 556 A 881 576 1703.7898712942 38 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= 556 RedAO= T EigKep= 1.02D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 5.66D-07 NBFU= 554 Berny optimization. local minimum Step number 12 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00444 0.00593 0.00668 0.00843 0.01084 0.01605 0.01653 0.01931 0.02025 0.02210 0.02236 0.02261 0.02287 0.02289 0.02293 0.02303 0.02317 0.02403 0.02573 0.02620 0.02788 0.03109 0.03183 0.03196 0.03628 0.03798 0.04010 0.04799 0.05113 0.05258 0.05518 0.05564 0.05696 0.06623 0.07603 0.08899 0.09718 0.09925 0.10440 0.10579 0.13065 0.14938 0.15382 0.15949 0.15994 0.16000 0.16000 0.16001 0.16001 0.16016 0.16051 0.16068 0.16719 0.17240 0.17303 0.18072 0.20754 0.21992 0.22492 0.23209 0.23535 0.24292 0.25004 0.25692 0.25981 0.27164 0.28048 0.28205 0.28714 0.29065 0.29677 0.30951 0.32482 0.33750 0.33986 0.34542 0.34681 0.34777 0.34852 0.35155 0.35302 0.35561 0.35615 0.35647 0.35744 0.35803 0.35849 0.35912 0.35988 0.36073 0.36139 0.36504 0.39025 0.42452 0.43244 0.43631 0.45143 0.47160 0.47887 0.48319 0.49386 0.50052 0.53368 0.53812 0.56887 0.59999 0.65964 -5.40423424e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3.32571 2.69714 1.83769 2.56902 2.76647 2.54901 2.50272 2.49939 2.56498 2.85739 2.84951 2.87150 2.05035 2.85345 2.04574 2.04921 2.04711 2.04955 2.96915 2.90250 2.07270 2.93167 2.89321 2.06645 2.05958 2.06425 2.06344 2.05551 2.64517 2.64283 2.63246 2.04605 2.63108 2.04234 2.62631 2.04551 2.62718 2.04577 2.03900 2.03912 1.87857 2.12907 1.90027 2.25264 1.79842 1.79457 2.14403 2.01741 2.08544 1.99718 1.98881 2.06166 2.07091 2.03374 2.06788 1.99851 2.06704 2.05255 2.06997 2.04604 1.99623 2.00528 1.91088 1.88353 1.93449 1.84082 1.88333 1.90214 1.88432 1.86156 1.96835 1.95290 1.89038 1.93448 1.94276 1.91520 1.88754 1.88273 1.89969 1.98523 1.89729 1.85146 1.87749 1.94564 1.90548 2.13164 2.09069 2.06066 2.11912 2.10752 2.05652 2.11589 2.07829 2.08899 2.07933 2.10614 2.09771 2.08349 2.10412 2.09557 1.93176 2.14495 2.20647 2.08625 2.08908 2.10785 1.99968 2.12510 2.15841 1.26052 -0.88303 -2.91138 -3.10431 -0.01089 -0.76792 1.32323 -2.91283 2.43240 -1.75964 0.28749 0.00946 -3.13241 3.09842 -0.04345 0.00922 -3.13286 -0.00358 3.13831 -0.00378 3.13830 0.02987 -2.51653 2.60699 0.06058 2.41534 -0.10421 -0.03285 -2.55240 1.48069 -2.61274 -0.56711 2.72717 -1.36626 0.67937 -1.10471 1.08505 3.13067 -2.49887 0.01476 -0.00377 2.50986 3.11036 -1.08050 1.05595 0.93293 3.02525 -1.12148 -1.10095 0.99137 3.12782 -1.05091 3.13067 1.02670 1.17904 -0.92256 -3.02654 -3.09666 1.08492 -1.01905 1.12339 -0.97893 -3.06739 -0.97917 -3.08149 1.11323 3.13285 1.03054 -1.05793 2.85101 -0.31233 -1.35362 1.76622 0.82671 -2.33663 3.11578 -0.01761 -0.00442 -3.13782 -3.11211 0.03690 0.00861 -3.12556 -0.00238 3.13896 3.13125 -0.01060 -0.00593 3.13982 3.12819 -0.00924 -3.13978 0.00523 0.00207 -3.13611 -3.13932 -0.00115 -0.00187 3.13630 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00001 -0.00003 0.00004 0.00000 0.00004 -0.00004 -0.00002 0.00005 -0.00002 -0.00001 -0.00005 0.00006 -0.00003 -0.00001 0.00003 0.00006 -0.00004 -0.00002 0.00013 0.00018 0.00012 0.00005 0.00022 0.00006 -0.00002 0.00015 -0.00015 -0.00023 -0.00005 -0.00032 -0.00004 -0.00013 0.00014 -0.00005 -0.00011 0.00027 -0.00002 -0.00013 -0.00008 0.00003 0.00006 0.00002 0.00005 -0.00005 -0.00006 -0.00000 -0.00001 0.00013 0.00006 0.00022 0.00018 0.00011 0.00026 0.00013 0.00006 0.00022 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00007 0.00001 -0.00002 0.00007 0.00004 0.00001 0.00010 0.00009 0.00017 0.00011 0.00006 0.00013 0.00007 -0.00009 -0.00001 -0.00007 -0.00002 0.00004 -0.00012 0.00013 0.00019 0.00003 0.00002 0.00009 -0.00008 0.00010 0.00004 -0.00005 -0.00011 0.00003 -0.00003 -0.00000 -0.00002 0.00006 0.00004 0.00001 0.00007 -0.00005 0.00001 -0.00004 -0.00004 -0.00002 -0.00003 0.00002 0.00001 -0.00004 -0.00006 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00008 -0.00003 0.00004 0.00000 -0.00004 0.00001 0.00006 -0.00002 0.00006 -0.00003 -0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00008 -0.00009 -0.00005 0.00001 -0.00012 0.00001 0.00003 0.00001 0.00001 0.00006 -0.00008 -0.00001 -0.00002 0.00001 0.00005 0.00006 -0.00012 0.00001 0.00002 -0.00002 0.00003 0.00008 0.00002 -0.00003 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00003 -0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00000 0.00025 0.00030 0.00021 -0.00010 0.00017 -0.00002 -0.00011 0.00000 -0.00034 -0.00043 -0.00032 -0.00027 0.00001 0.00001 0.00030 -0.00001 -0.00010 0.00025 -0.00005 -0.00015 -0.00005 0.00006 0.00006 0.00003 0.00003 -0.00001 -0.00003 0.00002 -0.00000 0.00016 0.00007 0.00015 0.00020 0.00012 0.00019 0.00018 0.00009 0.00017 0.00004 0.00002 0.00002 -0.00001 -0.00004 -0.00009 -0.00000 -0.00001 -0.00007 0.00002 0.00005 -0.00001 0.00008 -0.00004 0.00002 -0.00003 -0.00006 -0.00001 -0.00006 -0.00016 -0.00010 -0.00015 0.00010 0.00018 0.00007 0.00023 0.00031 0.00020 0.00017 0.00025 0.00014 0.00023 0.00014 0.00011 0.00001 0.00017 0.00008 0.00001 -0.00000 0.00010 0.00009 -0.00001 0.00006 -0.00010 -0.00003 -0.00005 -0.00005 -0.00004 -0.00004 0.00004 0.00003 -0.00002 -0.00004 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00003 3.32573 2.69714 1.83767 2.56903 2.76644 2.54902 2.50274 2.49937 2.56498 2.85739 2.84954 2.87152 2.05035 2.85345 2.04574 2.04921 2.04711 2.04955 2.96915 2.90248 2.07269 2.93169 2.89323 2.06645 2.05958 2.06424 2.06343 2.05549 2.64516 2.64284 2.63247 2.04604 2.63108 2.04233 2.62630 2.04551 2.62717 2.04577 2.03900 2.03912 1.87865 2.12904 1.90031 2.25264 1.79838 1.79458 2.14409 2.01739 2.08551 1.99715 1.98877 2.06165 2.07094 2.03373 2.06789 1.99849 2.06708 2.05254 2.06996 2.04605 1.99622 2.00530 1.91091 1.88361 1.93439 1.84078 1.88334 1.90202 1.88433 1.86159 1.96836 1.95291 1.89043 1.93441 1.94275 1.91518 1.88755 1.88278 1.89974 1.98511 1.89729 1.85148 1.87747 1.94568 1.90556 2.13166 2.09066 2.06066 2.11912 2.10751 2.05653 2.11589 2.07827 2.08900 2.07934 2.10617 2.09767 2.08348 2.10415 2.09555 1.93174 2.14493 2.20651 2.08624 2.08909 2.10785 1.99970 2.12508 2.15841 1.26077 -0.88274 -2.91118 -3.10441 -0.01073 -0.76793 1.32312 -2.91283 2.43207 -1.76007 0.28717 0.00919 -3.13240 3.09843 -0.04316 0.00921 -3.13296 -0.00333 3.13826 -0.00393 3.13825 0.02993 -2.51647 2.60702 0.06062 2.41533 -0.10424 -0.03283 -2.55241 1.48085 -2.61267 -0.56697 2.72738 -1.36614 0.67956 -1.10453 1.08514 3.13084 -2.49882 0.01478 -0.00375 2.50985 3.11033 -1.08060 1.05595 0.93293 3.02518 -1.12146 -1.10090 0.99136 3.12791 -1.05095 3.13069 1.02667 1.17898 -0.92257 -3.02660 -3.09682 1.08482 -1.01920 1.12349 -0.97875 -3.06732 -0.97894 -3.08118 1.11344 3.13302 1.03079 -1.05779 2.85124 -0.31219 -1.35352 1.76624 0.82688 -2.33655 3.11579 -0.01761 -0.00432 -3.13772 -3.11212 0.03696 0.00851 -3.12559 -0.00242 3.13891 3.13121 -0.01064 -0.00589 3.13985 3.12817 -0.00928 -3.13977 0.00522 0.00208 -3.13612 -3.13933 -0.00114 -0.00186 3.13633 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.000946 0.000222 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.679945e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 20 19 10 32 4 12 18 20 18 20 7 8 9 21 8 22 23 24 25 10 11 26 12 13 27 28 29 30 31 14 15 16 33 17 34 19 35 19 36 37 38 1.7599 1.4273 0.9725 1.3595 1.464 1.3489 1.3244 1.3226 1.3573 1.5121 1.5079 1.5195 1.085 1.51 1.0826 1.0844 1.0833 1.0846 1.5712 1.5359 1.0968 1.5514 1.531 1.0935 1.0899 1.0924 1.0919 1.0877 1.3998 1.3985 1.393 1.0827 1.3923 1.0808 1.3898 1.0824 1.3902 1.0826 1.079 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 10 4 4 12 3 18 7 7 8 8 9 6 6 8 8 22 6 6 7 7 24 6 6 6 10 10 11 2 2 2 9 9 12 9 9 9 27 27 28 3 3 3 10 10 30 10 10 14 13 13 16 13 13 17 14 14 19 15 15 19 3 3 5 1 1 16 4 4 5 2 3 3 3 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 12 18 18 20 20 9 21 9 21 21 22 23 22 23 23 24 25 24 25 25 10 11 26 11 26 26 9 12 13 12 13 13 27 28 29 28 29 29 10 30 31 30 31 31 14 15 15 16 33 33 17 34 34 19 35 35 19 36 36 5 37 37 16 17 17 5 38 38 107.634 121.9867 108.8777 129.0668 103.042 102.8215 122.844 115.5893 119.4871 114.4298 113.9502 118.1246 118.6546 116.5247 118.481 114.5059 118.4329 117.6025 118.6006 117.2296 114.3754 114.8942 109.4855 107.9183 110.8379 105.4713 107.9068 108.9849 107.9634 106.6593 112.7779 111.8931 108.3107 110.8377 111.3121 109.7332 108.1481 107.8724 108.844 113.7454 108.7066 106.0807 107.572 111.4772 109.176 122.1338 119.7877 118.0672 121.4168 120.7518 117.8298 121.2314 119.0772 119.6901 119.1371 120.6732 120.1897 119.3749 120.5573 120.0673 110.6819 122.8968 126.4214 119.5334 119.6957 120.7707 114.573 121.7591 123.6679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 32 32 32 12 18 4 4 4 18 18 18 4 4 12 12 3 3 20 20 18 18 9 9 21 21 9 9 21 21 7 7 7 8 8 8 21 21 21 22 22 23 23 6 6 6 11 11 11 26 26 26 6 6 6 10 10 10 26 26 26 2 2 2 9 9 9 13 13 13 2 2 9 9 12 12 10 10 15 15 10 10 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 10 4 4 12 12 12 12 12 12 18 18 18 18 20 20 18 18 20 20 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 9 12 13 20 20 10 30 31 10 30 31 5 37 5 37 5 38 3 37 4 38 22 23 22 23 24 25 24 25 10 11 26 10 11 26 10 11 26 24 25 24 25 2 12 13 2 12 13 2 12 13 27 28 29 27 28 29 27 28 29 3 30 31 3 30 31 3 30 31 14 15 14 15 14 15 16 33 16 33 17 34 17 34 19 35 19 35 19 36 19 36 1 17 1 17 1 16 1 72.2226 -50.594 -166.81 -177.8638 -0.6242 -43.9983 75.8153 -166.8929 139.3663 -100.8201 16.4717 0.542 -179.4741 177.5263 -2.4897 0.528 -179.4994 -0.205 179.8117 -0.2166 179.8114 1.7115 -144.1868 149.3694 3.4712 138.3888 -5.971 -1.8821 -146.2419 84.8373 -149.6989 -32.4932 156.2554 -78.2807 38.9249 -63.2952 62.1686 179.3743 -143.1746 0.8458 -0.2162 143.8042 178.2107 -61.9083 60.5014 53.4532 173.3341 -64.2561 -63.0795 56.8014 179.2112 -60.2127 179.3744 58.8255 67.5538 -52.859 -173.4079 -177.4257 62.1615 -58.3874 64.3656 -56.0884 -175.7486 -56.1024 -176.5563 63.7834 179.4994 59.0454 -60.6148 163.3509 -17.895 -77.557 101.1971 47.3671 -133.8788 178.5211 -1.009 -0.2535 -179.7836 -178.3109 2.1143 0.4935 -179.0814 -0.1361 179.849 179.4072 -0.6076 -0.34 179.8984 179.2323 -0.5293 -179.8964 0.2995 0.1184 -179.6857 -179.8697 -0.0659 -0.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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5.169318 5.061990 2.799434 2.399449 2.402136 1.389782 1.390245 7.531967 0.000000 10.158537 4.078744 2.101131 1.324383 1.357329 5.167158 4.922852 5.563346 4.363246 4.200960 5.461121 3.511670 5.664412 6.409553 6.548139 7.772981 7.887762 2.094859 8.415420 0.000000 5.912118 4.210805 4.436763 5.241602 6.074807 1.084999 2.209246 2.191863 2.196533 2.935285 2.802066 3.606044 2.879955 2.647856 3.921674 3.571078 4.598173 5.056531 4.442837 6.107124 0.000000 8.487329 4.633734 2.854038 3.759178 3.479781 2.236408 1.082558 2.216300 2.864833 3.548053 4.233966 3.117948 4.525901 4.540198 5.831166 5.825472 6.884087 2.660601 6.871018 3.995904 3.111603 0.000000 7.723654 5.533871 4.220568 5.314219 5.144595 2.243837 1.084395 2.240003 3.558570 4.188826 4.733810 3.908282 4.589869 4.088783 5.914268 5.105157 6.664878 4.123675 6.311522 5.722113 2.501524 1.822553 0.000000 8.196614 5.931966 5.523672 6.183453 6.417954 2.236685 2.240448 1.083284 3.496163 4.821525 3.895065 5.280583 5.234302 5.085872 6.237295 5.967060 6.977110 5.702678 6.848728 6.637122 2.472870 3.102871 2.545667 0.000000 8.903209 5.086614 4.533915 4.887950 5.151654 2.228353 2.225987 1.084574 2.784449 4.256658 3.287557 4.693109 5.158388 5.431530 6.143799 6.571990 7.172259 4.719389 7.349735 5.199767 3.086390 2.489733 3.112786 1.821977 0.000000 7.864941 2.658413 2.627471 2.722160 3.923976 2.130153 2.762815 2.727001 1.096827 2.142697 2.144316 2.753361 3.473656 4.252634 4.375171 5.560598 5.652543 3.426638 6.141095 3.497311 3.069224 2.588542 3.798536 3.752450 2.520149 0.000000 5.837654 3.309253 5.091877 5.292022 6.869947 2.748742 4.253415 3.680984 2.179406 2.867796 1.093519 4.326981 2.814051 3.569571 2.957207 4.287393 3.783287 6.128924 4.365460 6.366148 2.612060 4.807822 4.930804 4.077481 3.942458 3.063056 0.000000 7.063128 2.487172 4.561180 4.309730 6.137047 3.455453 4.752261 4.245941 2.182604 2.755311 1.089882 4.183878 3.381445 4.539635 3.432649 5.479222 4.592763 5.681027 5.488222 5.347515 3.809645 4.938729 5.659547 4.931178 4.097920 2.506031 1.768067 0.000000 7.571970 3.842072 5.023826 5.018862 6.337853 2.720356 3.949536 2.968955 2.164560 3.504708 1.092356 4.745992 4.103426 4.859040 4.500477 5.799209 5.495237 5.856856 6.064698 5.824607 3.122449 4.343086 4.839841 3.459214 2.762567 2.459280 1.766979 1.774867 0.000000 6.577702 2.595756 2.088259 2.870090 4.118420 4.157996 4.436982 5.430404 3.519899 2.149858 4.699568 1.091923 2.686812 3.162386 3.625301 4.314708 4.667289 3.109888 4.941955 3.932874 4.454379 4.155974 4.834280 6.314019 5.775857 3.721068 4.973287 4.782583 5.602318 0.000000 6.645918 3.364518 2.051454 3.308559 3.903047 2.891597 2.829888 4.036450 2.893208 2.196718 4.329331 1.087726 2.757050 2.699944 4.098851 4.005383 5.060938 2.632467 5.012566 4.132956 3.214321 2.677962 3.083404 4.843316 4.560501 3.165239 4.590030 4.796965 5.030629 1.776430 0.000000 7.573028 0.972463 2.498090 1.946978 4.159504 4.089129 4.803218 5.117339 2.685483 1.955428 3.271407 2.478244 3.213437 4.427532 3.638850 5.622826 5.019359 3.782757 5.854230 3.213370 4.684015 4.475357 5.660843 6.104508 5.008465 2.489030 3.941558 2.835028 4.078869 2.731656 3.509727 0.000000 4.853905 4.111912 4.051201 5.146206 5.966263 2.858696 3.301904 4.180420 3.323872 2.791888 4.308470 2.759667 2.163675 1.082723 3.391841 2.126292 3.861740 4.703876 3.368458 6.118774 2.391044 3.812373 3.186697 4.606130 5.031458 4.135663 4.051536 4.982351 5.040340 3.127115 2.112560 4.680428 0.000000 4.874229 2.272050 4.987935 5.027378 7.069073 4.677646 5.947302 6.039003 3.617755 2.712021 3.342383 3.959740 2.143133 3.379248 1.080757 3.864985 2.144103 6.305187 3.381376 6.342974 4.543319 6.184789 6.532542 6.669169 6.317740 4.335431 3.042118 2.990204 4.397410 3.892537 4.610998 3.206399 4.289357 0.000000 2.864217 5.769835 6.376699 7.380486 8.366368 4.861281 5.496408 6.098774 5.321768 4.720960 5.812530 4.970518 3.416565 2.156548 3.866714 1.082439 3.396383 7.093770 2.148521 8.453204 3.994464 6.176198 5.179888 6.210991 7.039911 6.302867 5.132923 6.428910 6.562566 4.993314 4.466867 6.554515 2.450866 4.947394 0.000000 2.866244 4.662341 7.031246 7.322402 9.208805 6.113453 7.400346 7.497165 5.518483 4.689425 5.139533 5.744168 3.412619 3.861971 2.154783 3.395609 1.082576 8.264763 2.147757 8.641602 5.554073 7.876056 7.707725 7.860147 8.013473 6.447918 4.374823 5.050642 6.082192 5.528627 6.078063 5.620527 4.944245 2.478021 4.286941 0.000000 9.151014 4.982787 2.136510 3.231979 2.146656 4.297790 3.395180 4.714386 4.393795 4.182886 5.914022 2.867167 5.191983 5.209128 6.484152 6.483983 7.553227 1.078993 7.542823 3.151405 5.001280 2.521439 3.635370 5.590154 4.901417 4.011186 6.497098 6.317821 6.319723 3.418333 2.533595 4.622394 4.460050 6.797541 6.801370 8.538533 0.000000 11.012628 4.667834 3.140404 2.103032 2.151890 6.011967 5.827392 6.304979 5.103922 5.019711 6.013085 4.497145 6.504608 7.355770 7.265164 8.709617 8.631964 3.137549 9.266515 1.079056 6.982680 4.903826 6.678899 7.372980 5.796435 4.161253 6.982332 5.759617 6.296524 4.856821 5.183680 3.722290 7.128865 6.927536 9.436574 9.311092 4.164849 0.000000 C15H18ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6091155 0.1646794 0.1543512 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= 570 570 570 570 570 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1691.8390889075 38 38 38 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 -0.0460455677 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1681.2923897857 38 38 38 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 -0.0448119453 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1692.2504770210 38 38 38 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 -0.0458714882 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1691.9740540153 38 38 38 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 -0.0459842410 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1693.3613551036 38 38 38 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 -0.0461582341 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1691.7898059471 38 38 38 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 -0.0459318376 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1692.1002787064 38 38 38 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 -0.0459737797 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1692.2159449924 38 38 38 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 -0.0459830182 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1692.2372502612 38 38 38 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 -0.0459811674 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1692.2912164434 38 38 38 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 -0.0459828174 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1692.2463675701 38 38 38 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 -0.0459794258 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= 556 RedAO= T EigKep= 1.10D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 6.14D-07 NBFU= 554 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= 571 570 570 570 571 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1281.81175980883 -1281.39364037631 0.418119432513 -1282.33229857276 -0.938658196445 -1282.33836821045 -0.006069637689 -1282.35360022901 -0.015232018561 -1282.35415402772 -0.000553798711 -1282.35422555519 -0.000071527468 -1282.35423358706 -0.000008031871 -1282.35423392374 -0.000000336681 -1282.35423401963 -0.000000095892 -1282.35423402507 -0.000000005444 -1282.35423402609 -0.000000001016 -1282.35423402615 -0.000000000055 -1282.35423402606 0.000000000087 -1282.35423402612 -0.000000000064 -1282.35423403 15 1.278285052162e+03 -6.413248111751e+03 2.148865060957e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830476003 LenY= 2830143651 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. -2.05293744e-01 5.64057758e-01 -4.30862415e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010546864 -0.010204952 0.000415107 0.000461463 0.004989709 -0.012791930 0.006728091 -0.008244193 0.005168423 0.001839009 -0.001461132 -0.019216033 -0.009060443 0.010413525 0.007654954 0.004905324 -0.003175233 -0.001592798 0.001731473 0.006337641 0.007781849 -0.008967499 -0.004707394 -0.000720163 -0.004451795 0.000830262 -0.000424431 0.001951824 -0.004799059 0.008874295 -0.002047457 -0.002599035 -0.004430537 0.005924967 -0.002153090 0.004152749 0.001107419 0.000355034 0.000039392 -0.001901377 0.001644848 0.005158689 -0.001469956 0.001018722 -0.004923015 0.000782464 -0.001200864 0.005309136 0.001688508 -0.000913547 -0.005001608 0.003581151 -0.004428979 0.016430306 -0.004628226 0.004279860 -0.000215811 -0.009675868 0.011141039 -0.009199098 0.000043412 0.000377993 -0.000326201 0.000381746 0.000621670 -0.000632593 0.000608214 -0.000434837 0.000934320 -0.000234281 -0.001129872 0.000458011 -0.000489135 0.000483046 -0.000784124 0.001424935 0.000986762 0.000075873 0.001438687 -0.000738131 0.000462300 0.001279361 0.001568596 -0.000967625 -0.001729394 -0.000543934 0.000597733 -0.000047499 0.000135423 -0.001676439 -0.000851223 -0.000502487 -0.000103592 -0.000765027 0.001920333 0.000001772 -0.000415946 0.000175420 0.000115063 -0.001119115 0.001451993 0.000027273 0.000673980 -0.000731421 0.000720418 0.000788020 -0.000684423 -0.000665746 0.000175811 -0.000464959 -0.000209380 -0.000208481 0.000385667 -0.000496537 0.019216033 0.004613005 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1282.35718235493 -1282.35718761334 -0.000005258410 -1282.35718761297 0.000000000372 -1282.35718769412 -0.000000081146 -1282.35718769989 -0.000000005777 -1282.35718770094 -0.000000001047 -1282.35718770105 -0.000000000112 -1282.35718770105 0.000000000005 -1282.35718770104 0.000000000004 -1282.35718770122 -0.000000000179 -1282.35718770 10 1.277729172925e+03 -6.389745922103e+03 2.137459173333e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830476003 LenY= 2830143651 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) PT85196.600S Sat Jul 3 22:35:30 2021 -2.53186247e-01 5.67849255e-01 -4.46061888e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1282.3571877 2.14E-9 1.027E-5 -2.4750848,-5.1805924,7.6556773,6.8358006,3.5635769,-2.8684641 C01 [X(C15H18Cl1N3O1)] -0.337966 -0.1019633 0.6789033 0.000005594 -0.000004317 0.000002366 -0.000035636 0.000001654 0.000010557 0.000004857 0.000005968 -0.000025537 0.000005415 -0.000013776 -0.000009596 0.000023123 -0.000006896 -0.000002244 -0.000002097 0.000026689 -0.000013526 -0.000003424 -0.000020123 -0.000001087 0.000000314 -0.000012572 0.000009704 -0.000016689 -0.000018353 0.000002010 0.000020159 0.000012003 -0.000015940 -0.000007643 -0.000003132 -0.000016967 0.000011079 0.000014963 0.000039742 0.000004915 -0.000000354 0.000018386 -0.000007645 -0.000000676 -0.000001266 -0.000003365 -0.000004896 -0.000010861 0.000001678 -0.000001028 -0.000003663 0.000003431 0.000004353 0.000000389 -0.000033228 0.000004822 0.000013772 -0.000005394 0.000007480 0.000003257 -0.000010114 -0.000003997 0.000015936 0.000001848 -0.000002001 0.000001973 -0.000001768 0.000002267 0.000000060 -0.000001633 0.000001864 0.000000869 -0.000006353 0.000000428 -0.000001795 0.000001195 -0.000001881 -0.000003605 0.000011399 0.000006450 -0.000006893 0.000005997 0.000008596 0.000004692 0.000006451 0.000003702 0.000001077 0.000007963 0.000006567 0.000002521 -0.000006061 0.000002059 -0.000005693 -0.000006765 -0.000001745 -0.000007335 0.000017172 -0.000003972 -0.000006113 -0.000000964 -0.000002688 -0.000003004 0.000001564 0.000003005 0.000005199 0.000004416 -0.000002726 -0.000001648 0.000003735 -0.000001202 0.000003810 0.000004343 -0.000005121 -0.000000234 0.000002129 -0.000001415 0.000000686 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-315 PAULAPLA Optimization cyproconazole_RR CONF5 gas EM64L-G16RevC.01 108 C1[X(C15H18ClN3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization cyproconazole_RR CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/cyproconazole_RR/gas/CONF5/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 20 19 10 32 4 12 18 20 18 20 7 8 9 21 8 22 23 24 25 10 11 26 12 13 27 28 29 30 31 14 15 16 33 17 34 19 35 19 36 37 38 1.7599 1.4273 0.9725 1.3595 1.464 1.3489 1.3244 1.3226 1.3573 1.5121 1.5079 1.5195 1.085 1.51 1.0826 1.0844 1.0833 1.0846 1.5712 1.5359 1.0968 1.5514 1.531 1.0935 1.0899 1.0924 1.0919 1.0877 1.3998 1.3985 1.393 1.0827 1.3923 1.0808 1.3898 1.0824 1.3902 1.0826 1.079 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 10 4 4 12 3 18 7 7 8 8 9 6 6 8 8 22 6 6 7 7 24 6 6 6 10 10 11 2 2 2 9 9 12 9 9 9 27 27 28 3 3 3 10 10 30 10 10 14 13 13 16 13 13 17 14 14 19 15 15 19 3 3 5 1 1 16 4 4 5 2 3 3 3 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 12 18 18 20 20 9 21 9 21 21 22 23 22 23 23 24 25 24 25 25 10 11 26 11 26 26 9 12 13 12 13 13 27 28 29 28 29 29 10 30 31 30 31 31 14 15 15 16 33 33 17 34 34 19 35 35 19 36 36 5 37 37 16 17 17 5 38 38 107.634 121.9867 108.8777 129.0668 103.042 102.8215 122.844 115.5893 119.4871 114.4298 113.9502 118.1246 118.6546 116.5247 118.481 114.5059 118.4329 117.6025 118.6006 117.2296 114.3754 114.8942 109.4855 107.9183 110.8379 105.4713 107.9068 108.9849 107.9634 106.6593 112.7779 111.8931 108.3107 110.8377 111.3121 109.7332 108.1481 107.8724 108.844 113.7454 108.7066 106.0807 107.572 111.4772 109.176 122.1338 119.7877 118.0672 121.4168 120.7518 117.8298 121.2314 119.0772 119.6901 119.1371 120.6732 120.1897 119.3749 120.5573 120.0673 110.6819 122.8968 126.4214 119.5334 119.6957 120.7707 114.573 121.7591 123.6679 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 32 32 32 12 18 4 4 4 18 18 18 4 4 12 12 3 3 20 20 18 18 9 9 21 21 9 9 21 21 7 7 7 8 8 8 21 21 21 22 22 23 23 6 6 6 11 11 11 26 26 26 6 6 6 10 10 10 26 26 26 2 2 2 9 9 9 13 13 13 2 2 9 9 12 12 10 10 15 15 10 10 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 36 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 4 4 12 12 12 12 12 12 18 18 18 18 20 20 18 18 20 20 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 9 12 13 20 20 10 30 31 10 30 31 5 37 5 37 5 38 3 37 4 38 22 23 22 23 24 25 24 25 10 11 26 10 11 26 10 11 26 24 25 24 25 2 12 13 2 12 13 2 12 13 27 28 29 27 28 29 27 28 29 3 30 31 3 30 31 3 30 31 14 15 14 15 14 15 16 33 16 33 17 34 17 34 19 35 19 35 19 36 19 36 1 17 1 17 1 16 1 16 72.2226 -50.594 -166.81 -177.8638 -0.6242 -43.9983 75.8153 -166.8929 139.3663 -100.8201 16.4717 0.542 -179.4741 177.5263 -2.4897 0.528 -179.4994 -0.205 179.8117 -0.2166 179.8114 1.7115 -144.1868 149.3694 3.4712 138.3888 -5.971 -1.8821 -146.2419 84.8373 -149.6989 -32.4932 156.2554 -78.2807 38.9249 -63.2952 62.1686 179.3743 -143.1746 0.8458 -0.2162 143.8042 178.2107 -61.9083 60.5014 53.4532 173.3341 -64.2561 -63.0795 56.8014 179.2112 -60.2127 179.3744 58.8255 67.5538 -52.859 -173.4079 -177.4257 62.1615 -58.3874 64.3656 -56.0884 -175.7486 -56.1024 -176.5563 63.7834 179.4994 59.0454 -60.6148 163.3509 -17.895 -77.557 101.1971 47.3671 -133.8788 178.5211 -1.009 -0.2535 -179.7836 -178.3109 2.1143 0.4935 -179.0814 -0.1361 179.849 179.4072 -0.6076 -0.34 179.8984 179.2323 -0.5293 -179.8964 0.2995 0.1184 -179.6857 -179.8697 -0.0659 -0.107 179.6968 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00201 0.00307 0.00360 0.00528 0.00736 0.00749 0.01080 0.01551 0.01666 0.01735 0.01787 0.01822 0.02047 0.02134 0.02198 0.02371 0.02393 0.02562 0.02657 0.02833 0.02955 0.02984 0.03244 0.03315 0.03678 0.03969 0.04262 0.04463 0.04622 0.04658 0.04780 0.05430 0.05795 0.05824 0.06031 0.06717 0.06907 0.07228 0.07834 0.08356 0.08552 0.09034 0.10897 0.11337 0.11633 0.11674 0.11944 0.12182 0.12704 0.13164 0.14516 0.14998 0.15179 0.15907 0.16236 0.17382 0.17995 0.18190 0.18724 0.19189 0.19881 0.19966 0.22043 0.22506 0.23446 0.23782 0.24954 0.25237 0.25526 0.26165 0.26519 0.27624 0.28356 0.29444 0.30095 0.30349 0.32333 0.32776 0.33249 0.33423 0.33753 0.33836 0.34664 0.34963 0.34989 0.35097 0.35208 0.35498 0.35522 0.35944 0.36129 0.36329 0.36733 0.37058 0.37096 0.37181 0.38954 0.40864 0.41512 0.43060 0.43706 0.46426 0.46643 0.48094 0.50526 0.50618 0.54725 0.60659 Angle between quadratic step and forces= 70.31 degrees. 1 2 0.00035957 0.00000009 0.00000007 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 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3.32571 2.69714 1.83769 2.56902 2.76647 2.54901 2.50272 2.49939 2.56498 2.85739 2.84951 2.87150 2.05035 2.85345 2.04574 2.04921 2.04711 2.04955 2.96915 2.90250 2.07270 2.93167 2.89321 2.06645 2.05958 2.06425 2.06344 2.05551 2.64517 2.64283 2.63246 2.04605 2.63108 2.04234 2.62631 2.04551 2.62718 2.04577 2.03900 2.03912 1.87857 2.12907 1.90027 2.25264 1.79842 1.79457 2.14403 2.01741 2.08544 1.99718 1.98881 2.06166 2.07091 2.03374 2.06788 1.99851 2.06704 2.05255 2.06997 2.04604 1.99623 2.00528 1.91088 1.88353 1.93449 1.84082 1.88333 1.90214 1.88432 1.86156 1.96835 1.95290 1.89038 1.93448 1.94276 1.91520 1.88754 1.88273 1.89969 1.98523 1.89729 1.85146 1.87749 1.94564 1.90548 2.13164 2.09069 2.06066 2.11912 2.10752 2.05652 2.11589 2.07829 2.08899 2.07933 2.10614 2.09771 2.08349 2.10412 2.09557 1.93176 2.14495 2.20647 2.08625 2.08908 2.10785 1.99968 2.12510 2.15841 1.26052 -0.88303 -2.91138 -3.10431 -0.01089 -0.76792 1.32323 -2.91283 2.43240 -1.75964 0.28749 0.00946 -3.13241 3.09842 -0.04345 0.00922 -3.13286 -0.00358 3.13831 -0.00378 3.13830 0.02987 -2.51653 2.60699 0.06058 2.41534 -0.10421 -0.03285 -2.55240 1.48069 -2.61274 -0.56711 2.72717 -1.36626 0.67937 -1.10471 1.08505 3.13067 -2.49887 0.01476 -0.00377 2.50986 3.11036 -1.08050 1.05595 0.93293 3.02525 -1.12148 -1.10095 0.99137 3.12782 -1.05091 3.13067 1.02670 1.17904 -0.92256 -3.02654 -3.09666 1.08492 -1.01905 1.12339 -0.97893 -3.06739 -0.97917 -3.08149 1.11323 3.13285 1.03054 -1.05793 2.85101 -0.31233 -1.35362 1.76622 0.82671 -2.33663 3.11578 -0.01761 -0.00442 -3.13782 -3.11211 0.03690 0.00861 -3.12556 -0.00238 3.13896 3.13125 -0.01060 -0.00593 3.13982 3.12819 -0.00924 -3.13978 0.00523 0.00207 -3.13611 -3.13932 -0.00115 -0.00187 3.13630 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 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6.317740 4.335431 3.042118 2.990204 4.397410 3.892537 4.610998 3.206399 4.289357 0.000000 2.864217 5.769835 6.376699 7.380486 8.366368 4.861281 5.496408 6.098774 5.321768 4.720960 5.812530 4.970518 3.416565 2.156548 3.866714 1.082439 3.396383 7.093770 2.148521 8.453204 3.994464 6.176198 5.179888 6.210991 7.039911 6.302867 5.132923 6.428910 6.562566 4.993314 4.466867 6.554515 2.450866 4.947394 0.000000 2.866244 4.662341 7.031246 7.322402 9.208805 6.113453 7.400346 7.497165 5.518483 4.689425 5.139533 5.744168 3.412619 3.861971 2.154783 3.395609 1.082576 8.264763 2.147757 8.641602 5.554073 7.876056 7.707725 7.860147 8.013473 6.447918 4.374823 5.050642 6.082192 5.528627 6.078063 5.620527 4.944245 2.478021 4.286941 0.000000 9.151014 4.982787 2.136510 3.231979 2.146656 4.297790 3.395180 4.714386 4.393795 4.182886 5.914022 2.867167 5.191983 5.209128 6.484152 6.483983 7.553227 1.078993 7.542823 3.151405 5.001280 2.521439 3.635370 5.590154 4.901417 4.011186 6.497098 6.317821 6.319723 3.418333 2.533595 4.622394 4.460050 6.797541 6.801370 8.538533 0.000000 11.012628 4.667834 3.140404 2.103032 2.151890 6.011967 5.827392 6.304979 5.103922 5.019711 6.013085 4.497145 6.504608 7.355770 7.265164 8.709617 8.631964 3.137549 9.266515 1.079056 6.982680 4.903826 6.678899 7.372980 5.796435 4.161253 6.982332 5.759617 6.296524 4.856821 5.183680 3.722290 7.128865 6.927536 9.436574 9.311092 4.164849 0.000000 C15H18ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6091155 0.1646794 0.1543512 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= 556 RedAO= T EigKep= 1.10D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 6.14D-07 NBFU= 554 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= 570 570 570 570 570 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1282.35718770101 -1282.35718770 1 1.277729172803e+03 -6.389745924448e+03 2.137459175800e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830476003 LenY= 2830143651 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11752 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 114 IRICut= 285 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.40% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.67D-14 1.00D-09 XBig12= 2.46D+02 5.74D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.67D-14 1.00D-09 XBig12= 4.97D+01 8.54D-01. 114 vectors produced by pass 2 Test12= 3.67D-14 1.00D-09 XBig12= 4.96D-01 5.21D-02. 114 vectors produced by pass 3 Test12= 3.67D-14 1.00D-09 XBig12= 3.13D-03 4.48D-03. 114 vectors produced by pass 4 Test12= 3.67D-14 1.00D-09 XBig12= 7.23D-06 2.04D-04. 107 vectors produced by pass 5 Test12= 3.67D-14 1.00D-09 XBig12= 1.15D-08 1.01D-05. 35 vectors produced by pass 6 Test12= 3.67D-14 1.00D-09 XBig12= 1.38D-11 2.71D-07. 3 vectors produced by pass 7 Test12= 3.67D-14 1.00D-09 XBig12= 1.60D-14 9.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 715 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.340 -3.660 166.321 -1.732 -16.780 180.178 371.505 -4.508 248.955 -3.605 -44.964 303.906 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT81909.200S Sun Jul 4 00:00:52 2021 -2.53186580e-01 5.67849091e-01 -4.46061583e-01 2.75340373e+02 -3.65961391e+00 1.66320777e+02 -1.73185334e+00 -1.67799195e+01 1.80177611e+02 -5.4484 -0.0018 -0.0006 0.0007 1.1099 3.1672 35.7437 43.0751 52.6862 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.7423 43.0582 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-0.000001420 0.000000691 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H18ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/cyproconazole_RR/gas/CONF5/op #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 cyproconazole_RR CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1692.2463675701 38 38 38 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 -0.0459794258 0.000000 6.630128 0.000000 8.221262 2.954083 0.000000 8.916189 2.772463 1.359469 0.000000 10.383142 4.883738 2.197494 2.256419 0.000000 6.790573 3.820544 3.681290 4.405676 5.145669 0.000000 7.814975 4.754133 3.556054 4.488138 4.519694 1.512068 0.000000 8.097576 5.033010 4.493046 5.107288 5.400363 1.507898 1.509981 0.000000 6.814706 2.442306 3.047453 3.396774 4.722150 1.519534 2.662254 2.615038 0.000000 6.089817 1.427266 2.525662 2.979870 4.632146 2.605320 3.510732 3.965305 1.571209 0.000000 6.748744 2.870706 4.427055 4.470271 6.028843 2.495019 3.875609 3.277657 1.535936 2.558266 0.000000 6.770036 2.410314 1.463955 2.469783 3.624002 3.161248 3.400174 4.365137 2.600554 1.551371 3.946394 0.000000 4.559322 2.373605 3.831162 4.426482 6.002535 3.118916 4.190663 4.619228 2.570343 1.531020 3.087885 2.498639 0.000000 4.021059 3.686195 4.386988 5.287814 6.472314 3.209705 4.029391 4.656107 3.312622 2.565762 3.994905 2.973759 1.399761 0.000000 4.023943 2.669679 4.914704 5.242024 7.083070 4.245514 5.477787 5.688691 3.491598 2.535214 3.445057 3.671766 1.398525 2.399445 0.000000 2.727633 4.790005 5.745450 6.624488 7.836178 4.360854 5.206085 5.725751 4.557000 3.849768 4.960721 4.305712 2.435719 1.393040 2.784286 0.000000 2.730223 4.052364 6.159941 6.586908 8.350721 5.172691 6.398179 6.594933 4.686101 3.826957 4.521689 4.816964 2.431788 2.779404 1.392306 2.416868 0.000000 9.214302 4.292754 1.348881 2.203238 1.322619 4.238871 3.607057 4.713654 3.979437 3.742564 5.430686 2.540012 4.968274 5.275313 6.155430 6.618544 7.343658 0.000000 1.759888 4.923236 6.499036 7.172681 8.670336 5.209937 6.273252 6.601047 5.112695 4.330005 5.169318 5.061990 2.799434 2.399449 2.402136 1.389782 1.390245 7.531967 0.000000 10.158537 4.078744 2.101131 1.324383 1.357329 5.167158 4.922852 5.563346 4.363246 4.200960 5.461121 3.511670 5.664412 6.409553 6.548139 7.772981 7.887762 2.094859 8.415420 0.000000 5.912118 4.210805 4.436763 5.241602 6.074807 1.084999 2.209246 2.191863 2.196533 2.935285 2.802066 3.606044 2.879955 2.647856 3.921674 3.571078 4.598173 5.056531 4.442837 6.107124 0.000000 8.487329 4.633734 2.854038 3.759178 3.479781 2.236408 1.082558 2.216300 2.864833 3.548053 4.233966 3.117948 4.525901 4.540198 5.831166 5.825472 6.884087 2.660601 6.871018 3.995904 3.111603 0.000000 7.723654 5.533871 4.220568 5.314219 5.144595 2.243837 1.084395 2.240003 3.558570 4.188826 4.733810 3.908282 4.589869 4.088783 5.914268 5.105157 6.664878 4.123675 6.311522 5.722113 2.501524 1.822553 0.000000 8.196614 5.931966 5.523672 6.183453 6.417954 2.236685 2.240448 1.083284 3.496163 4.821525 3.895065 5.280583 5.234302 5.085872 6.237295 5.967060 6.977110 5.702678 6.848728 6.637122 2.472870 3.102871 2.545667 0.000000 8.903209 5.086614 4.533915 4.887950 5.151654 2.228353 2.225987 1.084574 2.784449 4.256658 3.287557 4.693109 5.158388 5.431530 6.143799 6.571990 7.172259 4.719389 7.349735 5.199767 3.086390 2.489733 3.112786 1.821977 0.000000 7.864941 2.658413 2.627471 2.722160 3.923976 2.130153 2.762815 2.727001 1.096827 2.142697 2.144316 2.753361 3.473656 4.252634 4.375171 5.560598 5.652543 3.426638 6.141095 3.497311 3.069224 2.588542 3.798536 3.752450 2.520149 0.000000 5.837654 3.309253 5.091877 5.292022 6.869947 2.748742 4.253415 3.680984 2.179406 2.867796 1.093519 4.326981 2.814051 3.569571 2.957207 4.287393 3.783287 6.128924 4.365460 6.366148 2.612060 4.807822 4.930804 4.077481 3.942458 3.063056 0.000000 7.063128 2.487172 4.561180 4.309730 6.137047 3.455453 4.752261 4.245941 2.182604 2.755311 1.089882 4.183878 3.381445 4.539635 3.432649 5.479222 4.592763 5.681027 5.488222 5.347515 3.809645 4.938729 5.659547 4.931178 4.097920 2.506031 1.768067 0.000000 7.571970 3.842072 5.023826 5.018862 6.337853 2.720356 3.949536 2.968955 2.164560 3.504708 1.092356 4.745992 4.103426 4.859040 4.500477 5.799209 5.495237 5.856856 6.064698 5.824607 3.122449 4.343086 4.839841 3.459214 2.762567 2.459280 1.766979 1.774867 0.000000 6.577702 2.595756 2.088259 2.870090 4.118420 4.157996 4.436982 5.430404 3.519899 2.149858 4.699568 1.091923 2.686812 3.162386 3.625301 4.314708 4.667289 3.109888 4.941955 3.932874 4.454379 4.155974 4.834280 6.314019 5.775857 3.721068 4.973287 4.782583 5.602318 0.000000 6.645918 3.364518 2.051454 3.308559 3.903047 2.891597 2.829888 4.036450 2.893208 2.196718 4.329331 1.087726 2.757050 2.699944 4.098851 4.005383 5.060938 2.632467 5.012566 4.132956 3.214321 2.677962 3.083404 4.843316 4.560501 3.165239 4.590030 4.796965 5.030629 1.776430 0.000000 7.573028 0.972463 2.498090 1.946978 4.159504 4.089129 4.803218 5.117339 2.685483 1.955428 3.271407 2.478244 3.213437 4.427532 3.638850 5.622826 5.019359 3.782757 5.854230 3.213370 4.684015 4.475357 5.660843 6.104508 5.008465 2.489030 3.941558 2.835028 4.078869 2.731656 3.509727 0.000000 4.853905 4.111912 4.051201 5.146206 5.966263 2.858696 3.301904 4.180420 3.323872 2.791888 4.308470 2.759667 2.163675 1.082723 3.391841 2.126292 3.861740 4.703876 3.368458 6.118774 2.391044 3.812373 3.186697 4.606130 5.031458 4.135663 4.051536 4.982351 5.040340 3.127115 2.112560 4.680428 0.000000 4.874229 2.272050 4.987935 5.027378 7.069073 4.677646 5.947302 6.039003 3.617755 2.712021 3.342383 3.959740 2.143133 3.379248 1.080757 3.864985 2.144103 6.305187 3.381376 6.342974 4.543319 6.184789 6.532542 6.669169 6.317740 4.335431 3.042118 2.990204 4.397410 3.892537 4.610998 3.206399 4.289357 0.000000 2.864217 5.769835 6.376699 7.380486 8.366368 4.861281 5.496408 6.098774 5.321768 4.720960 5.812530 4.970518 3.416565 2.156548 3.866714 1.082439 3.396383 7.093770 2.148521 8.453204 3.994464 6.176198 5.179888 6.210991 7.039911 6.302867 5.132923 6.428910 6.562566 4.993314 4.466867 6.554515 2.450866 4.947394 0.000000 2.866244 4.662341 7.031246 7.322402 9.208805 6.113453 7.400346 7.497165 5.518483 4.689425 5.139533 5.744168 3.412619 3.861971 2.154783 3.395609 1.082576 8.264763 2.147757 8.641602 5.554073 7.876056 7.707725 7.860147 8.013473 6.447918 4.374823 5.050642 6.082192 5.528627 6.078063 5.620527 4.944245 2.478021 4.286941 0.000000 9.151014 4.982787 2.136510 3.231979 2.146656 4.297790 3.395180 4.714386 4.393795 4.182886 5.914022 2.867167 5.191983 5.209128 6.484152 6.483983 7.553227 1.078993 7.542823 3.151405 5.001280 2.521439 3.635370 5.590154 4.901417 4.011186 6.497098 6.317821 6.319723 3.418333 2.533595 4.622394 4.460050 6.797541 6.801370 8.538533 0.000000 11.012628 4.667834 3.140404 2.103032 2.151890 6.011967 5.827392 6.304979 5.103922 5.019711 6.013085 4.497145 6.504608 7.355770 7.265164 8.709617 8.631964 3.137549 9.266515 1.079056 6.982680 4.903826 6.678899 7.372980 5.796435 4.161253 6.982332 5.759617 6.296524 4.856821 5.183680 3.722290 7.128865 6.927536 9.436574 9.311092 4.164849 0.000000 C15H18ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6091155 0.1646794 0.1543512 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= 556 RedAO= T EigKep= 1.10D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 6.14D-07 NBFU= 554 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= 571 571 571 571 571 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1282.35718770120 -1282.35718770 1 1.277729172965e+03 -6.389745924000e+03 2.137459175189e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830476003 LenY= 2830143651 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. PT582.500S Sun Jul 4 00:01:29 2021 GINC-CIBELES2-315 PAULAPLA 04-Jul-2021 0 Wavefunction cyproconazole_RR CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1282.3571877 RMSD=3.124e-09 Dipole=-0.3379658,-0.1019635,0.6789036 Quadrupole=-2.475084,-5.1805935,7.6556776,6.8358005,3.563576,-2.8684626 PG=C01 [X(C15H18Cl1N3O1)] 0 4.1198557637 -3.6686040741 -0.3377999118 0 -0.1766172814 1.1629551874 -1.8057752816 0 -1.002160144 2.6962107124 0.580479739 0 -1.4725557127 3.2722228224 -0.5575417994 0 -2.3874633191 4.2649913802 1.2504355019 0 -1.9267069899 -0.8499509807 0.929540009 0 -2.3866982428 -0.1556335773 2.1915541687 0 -3.335731022 -1.0484813401 1.4285316865 0 -1.6933733176 -0.1126325409 -0.3784743058 0 -0.2735111426 0.5444521193 -0.5231394074 0 -1.981817906 -1.0551577973 -1.5564155087 0 -0.0009421376 1.6285256863 0.5526129469 0 0.8471122587 -0.4962958475 -0.4519424941 0 1.2722681691 -1.0507975053 0.7609474037 0 1.4605056997 -0.9383710663 -1.6284586303 0 2.2726391123 -2.0192130511 0.8055642356 0 2.4582806521 -1.9090633606 -1.6016448162 0 -1.5587821199 3.312105226 1.6436469564 0 2.857002774 -2.4436664249 -0.3818080816 0 -2.301900024 4.1991534177 -0.1025933605 0 -1.2742431142 -1.704395549 1.0759601594 0 -2.582089689 0.9081908919 2.1464753037 0 -2.0040157802 -0.5026593755 3.1449898088 0 -3.6013232246 -2.0080173163 1.8554455496 0 -4.1363485633 -0.5664009433 0.8781574119 0 -2.4070420135 0.7187126823 -0.4291808985 0 -1.3242009178 -1.9283126464 -1.5260055183 0 -1.8339546993 -0.5519229779 -2.5117867418 0 -3.0133380239 -1.4102540667 -1.5006106303 0 0.9747137902 2.0688897319 0.3370422971 0 0.0127299987 1.2021177623 1.5531819318 0 -0.7339354751 1.9597459927 -1.7914660772 0 0.824809341 -0.7427725522 1.6975323513 0 1.1553379092 -0.5103222427 -2.5727484188 0 2.593866571 -2.4381692465 1.7505312083 0 2.924634536 -2.2444825733 -2.5192390357 0 -1.3351972807 3.0380036655 2.6630112185 0 -2.8563563913 4.8416540224 -0.7690268599 Gaussian 16 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H18ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/cyproconazole_RR/gas/CONF5/op #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 cyproconazole_RR CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1692.2463675701 38 38 38 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 -0.0459794258 0.000000 6.630128 0.000000 8.221262 2.954083 0.000000 8.916189 2.772463 1.359469 0.000000 10.383142 4.883738 2.197494 2.256419 0.000000 6.790573 3.820544 3.681290 4.405676 5.145669 0.000000 7.814975 4.754133 3.556054 4.488138 4.519694 1.512068 0.000000 8.097576 5.033010 4.493046 5.107288 5.400363 1.507898 1.509981 0.000000 6.814706 2.442306 3.047453 3.396774 4.722150 1.519534 2.662254 2.615038 0.000000 6.089817 1.427266 2.525662 2.979870 4.632146 2.605320 3.510732 3.965305 1.571209 0.000000 6.748744 2.870706 4.427055 4.470271 6.028843 2.495019 3.875609 3.277657 1.535936 2.558266 0.000000 6.770036 2.410314 1.463955 2.469783 3.624002 3.161248 3.400174 4.365137 2.600554 1.551371 3.946394 0.000000 4.559322 2.373605 3.831162 4.426482 6.002535 3.118916 4.190663 4.619228 2.570343 1.531020 3.087885 2.498639 0.000000 4.021059 3.686195 4.386988 5.287814 6.472314 3.209705 4.029391 4.656107 3.312622 2.565762 3.994905 2.973759 1.399761 0.000000 4.023943 2.669679 4.914704 5.242024 7.083070 4.245514 5.477787 5.688691 3.491598 2.535214 3.445057 3.671766 1.398525 2.399445 0.000000 2.727633 4.790005 5.745450 6.624488 7.836178 4.360854 5.206085 5.725751 4.557000 3.849768 4.960721 4.305712 2.435719 1.393040 2.784286 0.000000 2.730223 4.052364 6.159941 6.586908 8.350721 5.172691 6.398179 6.594933 4.686101 3.826957 4.521689 4.816964 2.431788 2.779404 1.392306 2.416868 0.000000 9.214302 4.292754 1.348881 2.203238 1.322619 4.238871 3.607057 4.713654 3.979437 3.742564 5.430686 2.540012 4.968274 5.275313 6.155430 6.618544 7.343658 0.000000 1.759888 4.923236 6.499036 7.172681 8.670336 5.209937 6.273252 6.601047 5.112695 4.330005 5.169318 5.061990 2.799434 2.399449 2.402136 1.389782 1.390245 7.531967 0.000000 10.158537 4.078744 2.101131 1.324383 1.357329 5.167158 4.922852 5.563346 4.363246 4.200960 5.461121 3.511670 5.664412 6.409553 6.548139 7.772981 7.887762 2.094859 8.415420 0.000000 5.912118 4.210805 4.436763 5.241602 6.074807 1.084999 2.209246 2.191863 2.196533 2.935285 2.802066 3.606044 2.879955 2.647856 3.921674 3.571078 4.598173 5.056531 4.442837 6.107124 0.000000 8.487329 4.633734 2.854038 3.759178 3.479781 2.236408 1.082558 2.216300 2.864833 3.548053 4.233966 3.117948 4.525901 4.540198 5.831166 5.825472 6.884087 2.660601 6.871018 3.995904 3.111603 0.000000 7.723654 5.533871 4.220568 5.314219 5.144595 2.243837 1.084395 2.240003 3.558570 4.188826 4.733810 3.908282 4.589869 4.088783 5.914268 5.105157 6.664878 4.123675 6.311522 5.722113 2.501524 1.822553 0.000000 8.196614 5.931966 5.523672 6.183453 6.417954 2.236685 2.240448 1.083284 3.496163 4.821525 3.895065 5.280583 5.234302 5.085872 6.237295 5.967060 6.977110 5.702678 6.848728 6.637122 2.472870 3.102871 2.545667 0.000000 8.903209 5.086614 4.533915 4.887950 5.151654 2.228353 2.225987 1.084574 2.784449 4.256658 3.287557 4.693109 5.158388 5.431530 6.143799 6.571990 7.172259 4.719389 7.349735 5.199767 3.086390 2.489733 3.112786 1.821977 0.000000 7.864941 2.658413 2.627471 2.722160 3.923976 2.130153 2.762815 2.727001 1.096827 2.142697 2.144316 2.753361 3.473656 4.252634 4.375171 5.560598 5.652543 3.426638 6.141095 3.497311 3.069224 2.588542 3.798536 3.752450 2.520149 0.000000 5.837654 3.309253 5.091877 5.292022 6.869947 2.748742 4.253415 3.680984 2.179406 2.867796 1.093519 4.326981 2.814051 3.569571 2.957207 4.287393 3.783287 6.128924 4.365460 6.366148 2.612060 4.807822 4.930804 4.077481 3.942458 3.063056 0.000000 7.063128 2.487172 4.561180 4.309730 6.137047 3.455453 4.752261 4.245941 2.182604 2.755311 1.089882 4.183878 3.381445 4.539635 3.432649 5.479222 4.592763 5.681027 5.488222 5.347515 3.809645 4.938729 5.659547 4.931178 4.097920 2.506031 1.768067 0.000000 7.571970 3.842072 5.023826 5.018862 6.337853 2.720356 3.949536 2.968955 2.164560 3.504708 1.092356 4.745992 4.103426 4.859040 4.500477 5.799209 5.495237 5.856856 6.064698 5.824607 3.122449 4.343086 4.839841 3.459214 2.762567 2.459280 1.766979 1.774867 0.000000 6.577702 2.595756 2.088259 2.870090 4.118420 4.157996 4.436982 5.430404 3.519899 2.149858 4.699568 1.091923 2.686812 3.162386 3.625301 4.314708 4.667289 3.109888 4.941955 3.932874 4.454379 4.155974 4.834280 6.314019 5.775857 3.721068 4.973287 4.782583 5.602318 0.000000 6.645918 3.364518 2.051454 3.308559 3.903047 2.891597 2.829888 4.036450 2.893208 2.196718 4.329331 1.087726 2.757050 2.699944 4.098851 4.005383 5.060938 2.632467 5.012566 4.132956 3.214321 2.677962 3.083404 4.843316 4.560501 3.165239 4.590030 4.796965 5.030629 1.776430 0.000000 7.573028 0.972463 2.498090 1.946978 4.159504 4.089129 4.803218 5.117339 2.685483 1.955428 3.271407 2.478244 3.213437 4.427532 3.638850 5.622826 5.019359 3.782757 5.854230 3.213370 4.684015 4.475357 5.660843 6.104508 5.008465 2.489030 3.941558 2.835028 4.078869 2.731656 3.509727 0.000000 4.853905 4.111912 4.051201 5.146206 5.966263 2.858696 3.301904 4.180420 3.323872 2.791888 4.308470 2.759667 2.163675 1.082723 3.391841 2.126292 3.861740 4.703876 3.368458 6.118774 2.391044 3.812373 3.186697 4.606130 5.031458 4.135663 4.051536 4.982351 5.040340 3.127115 2.112560 4.680428 0.000000 4.874229 2.272050 4.987935 5.027378 7.069073 4.677646 5.947302 6.039003 3.617755 2.712021 3.342383 3.959740 2.143133 3.379248 1.080757 3.864985 2.144103 6.305187 3.381376 6.342974 4.543319 6.184789 6.532542 6.669169 6.317740 4.335431 3.042118 2.990204 4.397410 3.892537 4.610998 3.206399 4.289357 0.000000 2.864217 5.769835 6.376699 7.380486 8.366368 4.861281 5.496408 6.098774 5.321768 4.720960 5.812530 4.970518 3.416565 2.156548 3.866714 1.082439 3.396383 7.093770 2.148521 8.453204 3.994464 6.176198 5.179888 6.210991 7.039911 6.302867 5.132923 6.428910 6.562566 4.993314 4.466867 6.554515 2.450866 4.947394 0.000000 2.866244 4.662341 7.031246 7.322402 9.208805 6.113453 7.400346 7.497165 5.518483 4.689425 5.139533 5.744168 3.412619 3.861971 2.154783 3.395609 1.082576 8.264763 2.147757 8.641602 5.554073 7.876056 7.707725 7.860147 8.013473 6.447918 4.374823 5.050642 6.082192 5.528627 6.078063 5.620527 4.944245 2.478021 4.286941 0.000000 9.151014 4.982787 2.136510 3.231979 2.146656 4.297790 3.395180 4.714386 4.393795 4.182886 5.914022 2.867167 5.191983 5.209128 6.484152 6.483983 7.553227 1.078993 7.542823 3.151405 5.001280 2.521439 3.635370 5.590154 4.901417 4.011186 6.497098 6.317821 6.319723 3.418333 2.533595 4.622394 4.460050 6.797541 6.801370 8.538533 0.000000 11.012628 4.667834 3.140404 2.103032 2.151890 6.011967 5.827392 6.304979 5.103922 5.019711 6.013085 4.497145 6.504608 7.355770 7.265164 8.709617 8.631964 3.137549 9.266515 1.079056 6.982680 4.903826 6.678899 7.372980 5.796435 4.161253 6.982332 5.759617 6.296524 4.856821 5.183680 3.722290 7.128865 6.927536 9.436574 9.311092 4.164849 0.000000 C15H18ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6091155 0.1646794 0.1543512 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= 556 RedAO= T EigKep= 1.10D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 6.14D-07 NBFU= 554 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= 571 571 571 571 571 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1282.35718770120 -1282.35718770 1 1.277729172965e+03 -6.389745924000e+03 2.137459175189e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830476003 LenY= 2830143651 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.1142 242.43 0.0029 0.000 76 78 -0.27445 76 79 0.25699 77 78 0.40136 77 79 0.38328 77 80 -0.19435 -1282.16924557 2 Singlet-A 5.5546 223.21 0.0754 0.000 76 78 0.14578 77 78 0.40347 77 80 0.53686 3 Singlet-A 5.5963 221.55 0.1186 0.000 76 78 -0.17942 77 78 -0.29300 77 79 0.45639 77 80 0.36654 4 Singlet-A 5.8664 211.35 0.0012 0.000 77 81 0.63931 77 82 -0.11133 77 83 0.18221 77 85 -0.15810 5 Singlet-A 5.9334 208.96 0.0041 0.000 75 78 0.63405 75 79 0.11821 76 78 -0.19047 77 79 -0.13872 6 Singlet-A 5.9966 206.76 0.0043 0.000 75 78 -0.12703 75 79 0.60246 75 80 0.11205 76 78 -0.11089 76 79 -0.27485 7 Singlet-A 6.0132 206.19 0.0140 0.000 73 78 -0.10046 73 80 -0.26255 75 79 -0.17028 75 80 0.53052 76 80 -0.28164 8 Singlet-A 6.0785 203.97 0.0023 0.000 72 80 0.19583 73 78 0.18595 73 79 0.13595 73 80 0.49985 75 80 0.18872 76 80 -0.28103 9 Singlet-A 6.1725 200.87 0.0135 0.000 73 80 0.12405 75 78 0.11398 75 79 0.11502 75 80 0.36532 76 78 0.22127 76 79 0.11187 76 80 0.49577 10 Singlet-A 6.2330 198.92 0.0027 0.000 77 81 0.26066 77 83 -0.21595 77 84 -0.22038 77 85 0.51503 77 86 0.17090 77 88 -0.10550 PT32431.500S Sun Jul 4 00:35:17 2021 GINC-CIBELES2-315 PAULAPLA 04-Jul-2021 0 Electronic spectrum cyproconazole_RR CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1282.3571877 RMSD=2.446e-09 PG=C01 [X(C15H18Cl1N3O1)] 0 4.1198557637 -3.6686040741 -0.3377999118 0 -0.1766172814 1.1629551874 -1.8057752816 0 -1.002160144 2.6962107124 0.580479739 0 -1.4725557127 3.2722228224 -0.5575417994 0 -2.3874633191 4.2649913802 1.2504355019 0 -1.9267069899 -0.8499509807 0.929540009 0 -2.3866982428 -0.1556335773 2.1915541687 0 -3.335731022 -1.0484813401 1.4285316865 0 -1.6933733176 -0.1126325409 -0.3784743058 0 -0.2735111426 0.5444521193 -0.5231394074 0 -1.981817906 -1.0551577973 -1.5564155087 0 -0.0009421376 1.6285256863 0.5526129469 0 0.8471122587 -0.4962958475 -0.4519424941 0 1.2722681691 -1.0507975053 0.7609474037 0 1.4605056997 -0.9383710663 -1.6284586303 0 2.2726391123 -2.0192130511 0.8055642356 0 2.4582806521 -1.9090633606 -1.6016448162 0 -1.5587821199 3.312105226 1.6436469564 0 2.857002774 -2.4436664249 -0.3818080816 0 -2.301900024 4.1991534177 -0.1025933605 0 -1.2742431142 -1.704395549 1.0759601594 0 -2.582089689 0.9081908919 2.1464753037 0 -2.0040157802 -0.5026593755 3.1449898088 0 -3.6013232246 -2.0080173163 1.8554455496 0 -4.1363485633 -0.5664009433 0.8781574119 0 -2.4070420135 0.7187126823 -0.4291808985 0 -1.3242009178 -1.9283126464 -1.5260055183 0 -1.8339546993 -0.5519229779 -2.5117867418 0 -3.0133380239 -1.4102540667 -1.5006106303 0 0.9747137902 2.0688897319 0.3370422971 0 0.0127299987 1.2021177623 1.5531819318 0 -0.7339354751 1.9597459927 -1.7914660772 0 0.824809341 -0.7427725522 1.6975323513 0 1.1553379092 -0.5103222427 -2.5727484188 0 2.593866571 -2.4381692465 1.7505312083 0 2.924634536 -2.2444825733 -2.5192390357 0 -1.3351972807 3.0380036655 2.6630112185 0 -2.8563563913 4.8416540224 -0.7690268599 Gaussian 16 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H18ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/cyproconazole_RR/gas/CONF5/op #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 cyproconazole_RR CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1070 A 950 A 950 1375 1070 77 77 1692.2463675701 38 38 38 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 -0.0459794258 0.000000 6.630128 0.000000 8.221262 2.954083 0.000000 8.916189 2.772463 1.359469 0.000000 10.383142 4.883738 2.197494 2.256419 0.000000 6.790573 3.820544 3.681290 4.405676 5.145669 0.000000 7.814975 4.754133 3.556054 4.488138 4.519694 1.512068 0.000000 8.097576 5.033010 4.493046 5.107288 5.400363 1.507898 1.509981 0.000000 6.814706 2.442306 3.047453 3.396774 4.722150 1.519534 2.662254 2.615038 0.000000 6.089817 1.427266 2.525662 2.979870 4.632146 2.605320 3.510732 3.965305 1.571209 0.000000 6.748744 2.870706 4.427055 4.470271 6.028843 2.495019 3.875609 3.277657 1.535936 2.558266 0.000000 6.770036 2.410314 1.463955 2.469783 3.624002 3.161248 3.400174 4.365137 2.600554 1.551371 3.946394 0.000000 4.559322 2.373605 3.831162 4.426482 6.002535 3.118916 4.190663 4.619228 2.570343 1.531020 3.087885 2.498639 0.000000 4.021059 3.686195 4.386988 5.287814 6.472314 3.209705 4.029391 4.656107 3.312622 2.565762 3.994905 2.973759 1.399761 0.000000 4.023943 2.669679 4.914704 5.242024 7.083070 4.245514 5.477787 5.688691 3.491598 2.535214 3.445057 3.671766 1.398525 2.399445 0.000000 2.727633 4.790005 5.745450 6.624488 7.836178 4.360854 5.206085 5.725751 4.557000 3.849768 4.960721 4.305712 2.435719 1.393040 2.784286 0.000000 2.730223 4.052364 6.159941 6.586908 8.350721 5.172691 6.398179 6.594933 4.686101 3.826957 4.521689 4.816964 2.431788 2.779404 1.392306 2.416868 0.000000 9.214302 4.292754 1.348881 2.203238 1.322619 4.238871 3.607057 4.713654 3.979437 3.742564 5.430686 2.540012 4.968274 5.275313 6.155430 6.618544 7.343658 0.000000 1.759888 4.923236 6.499036 7.172681 8.670336 5.209937 6.273252 6.601047 5.112695 4.330005 5.169318 5.061990 2.799434 2.399449 2.402136 1.389782 1.390245 7.531967 0.000000 10.158537 4.078744 2.101131 1.324383 1.357329 5.167158 4.922852 5.563346 4.363246 4.200960 5.461121 3.511670 5.664412 6.409553 6.548139 7.772981 7.887762 2.094859 8.415420 0.000000 5.912118 4.210805 4.436763 5.241602 6.074807 1.084999 2.209246 2.191863 2.196533 2.935285 2.802066 3.606044 2.879955 2.647856 3.921674 3.571078 4.598173 5.056531 4.442837 6.107124 0.000000 8.487329 4.633734 2.854038 3.759178 3.479781 2.236408 1.082558 2.216300 2.864833 3.548053 4.233966 3.117948 4.525901 4.540198 5.831166 5.825472 6.884087 2.660601 6.871018 3.995904 3.111603 0.000000 7.723654 5.533871 4.220568 5.314219 5.144595 2.243837 1.084395 2.240003 3.558570 4.188826 4.733810 3.908282 4.589869 4.088783 5.914268 5.105157 6.664878 4.123675 6.311522 5.722113 2.501524 1.822553 0.000000 8.196614 5.931966 5.523672 6.183453 6.417954 2.236685 2.240448 1.083284 3.496163 4.821525 3.895065 5.280583 5.234302 5.085872 6.237295 5.967060 6.977110 5.702678 6.848728 6.637122 2.472870 3.102871 2.545667 0.000000 8.903209 5.086614 4.533915 4.887950 5.151654 2.228353 2.225987 1.084574 2.784449 4.256658 3.287557 4.693109 5.158388 5.431530 6.143799 6.571990 7.172259 4.719389 7.349735 5.199767 3.086390 2.489733 3.112786 1.821977 0.000000 7.864941 2.658413 2.627471 2.722160 3.923976 2.130153 2.762815 2.727001 1.096827 2.142697 2.144316 2.753361 3.473656 4.252634 4.375171 5.560598 5.652543 3.426638 6.141095 3.497311 3.069224 2.588542 3.798536 3.752450 2.520149 0.000000 5.837654 3.309253 5.091877 5.292022 6.869947 2.748742 4.253415 3.680984 2.179406 2.867796 1.093519 4.326981 2.814051 3.569571 2.957207 4.287393 3.783287 6.128924 4.365460 6.366148 2.612060 4.807822 4.930804 4.077481 3.942458 3.063056 0.000000 7.063128 2.487172 4.561180 4.309730 6.137047 3.455453 4.752261 4.245941 2.182604 2.755311 1.089882 4.183878 3.381445 4.539635 3.432649 5.479222 4.592763 5.681027 5.488222 5.347515 3.809645 4.938729 5.659547 4.931178 4.097920 2.506031 1.768067 0.000000 7.571970 3.842072 5.023826 5.018862 6.337853 2.720356 3.949536 2.968955 2.164560 3.504708 1.092356 4.745992 4.103426 4.859040 4.500477 5.799209 5.495237 5.856856 6.064698 5.824607 3.122449 4.343086 4.839841 3.459214 2.762567 2.459280 1.766979 1.774867 0.000000 6.577702 2.595756 2.088259 2.870090 4.118420 4.157996 4.436982 5.430404 3.519899 2.149858 4.699568 1.091923 2.686812 3.162386 3.625301 4.314708 4.667289 3.109888 4.941955 3.932874 4.454379 4.155974 4.834280 6.314019 5.775857 3.721068 4.973287 4.782583 5.602318 0.000000 6.645918 3.364518 2.051454 3.308559 3.903047 2.891597 2.829888 4.036450 2.893208 2.196718 4.329331 1.087726 2.757050 2.699944 4.098851 4.005383 5.060938 2.632467 5.012566 4.132956 3.214321 2.677962 3.083404 4.843316 4.560501 3.165239 4.590030 4.796965 5.030629 1.776430 0.000000 7.573028 0.972463 2.498090 1.946978 4.159504 4.089129 4.803218 5.117339 2.685483 1.955428 3.271407 2.478244 3.213437 4.427532 3.638850 5.622826 5.019359 3.782757 5.854230 3.213370 4.684015 4.475357 5.660843 6.104508 5.008465 2.489030 3.941558 2.835028 4.078869 2.731656 3.509727 0.000000 4.853905 4.111912 4.051201 5.146206 5.966263 2.858696 3.301904 4.180420 3.323872 2.791888 4.308470 2.759667 2.163675 1.082723 3.391841 2.126292 3.861740 4.703876 3.368458 6.118774 2.391044 3.812373 3.186697 4.606130 5.031458 4.135663 4.051536 4.982351 5.040340 3.127115 2.112560 4.680428 0.000000 4.874229 2.272050 4.987935 5.027378 7.069073 4.677646 5.947302 6.039003 3.617755 2.712021 3.342383 3.959740 2.143133 3.379248 1.080757 3.864985 2.144103 6.305187 3.381376 6.342974 4.543319 6.184789 6.532542 6.669169 6.317740 4.335431 3.042118 2.990204 4.397410 3.892537 4.610998 3.206399 4.289357 0.000000 2.864217 5.769835 6.376699 7.380486 8.366368 4.861281 5.496408 6.098774 5.321768 4.720960 5.812530 4.970518 3.416565 2.156548 3.866714 1.082439 3.396383 7.093770 2.148521 8.453204 3.994464 6.176198 5.179888 6.210991 7.039911 6.302867 5.132923 6.428910 6.562566 4.993314 4.466867 6.554515 2.450866 4.947394 0.000000 2.866244 4.662341 7.031246 7.322402 9.208805 6.113453 7.400346 7.497165 5.518483 4.689425 5.139533 5.744168 3.412619 3.861971 2.154783 3.395609 1.082576 8.264763 2.147757 8.641602 5.554073 7.876056 7.707725 7.860147 8.013473 6.447918 4.374823 5.050642 6.082192 5.528627 6.078063 5.620527 4.944245 2.478021 4.286941 0.000000 9.151014 4.982787 2.136510 3.231979 2.146656 4.297790 3.395180 4.714386 4.393795 4.182886 5.914022 2.867167 5.191983 5.209128 6.484152 6.483983 7.553227 1.078993 7.542823 3.151405 5.001280 2.521439 3.635370 5.590154 4.901417 4.011186 6.497098 6.317821 6.319723 3.418333 2.533595 4.622394 4.460050 6.797541 6.801370 8.538533 0.000000 11.012628 4.667834 3.140404 2.103032 2.151890 6.011967 5.827392 6.304979 5.103922 5.019711 6.013085 4.497145 6.504608 7.355770 7.265164 8.709617 8.631964 3.137549 9.266515 1.079056 6.982680 4.903826 6.678899 7.372980 5.796435 4.161253 6.982332 5.759617 6.296524 4.856821 5.183680 3.722290 7.128865 6.927536 9.436574 9.311092 4.164849 0.000000 C15H18ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6091155 0.1646794 0.1543512 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= 950 RedAO= T EigKep= 1.01D-06 NBF= 950 NBsUse= 947 1.00D-06 EigRej= 7.43D-07 NBFU= 947 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= 1054 1054 1054 1054 1054 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1282.36227795759 -1282.41739936839 -0.055121410798 -1282.41728284531 0.000116523078 -1282.41771068534 -0.000427840030 -1282.41773810156 -0.000027416213 -1282.41774346048 -0.000005358924 -1282.41774421491 -0.000000754431 -1282.41774425242 -0.000000037504 -1282.41774426125 -0.000000008835 -1282.41774426215 -0.000000000896 -1282.41774426220 -0.000000000050 -1282.41774426236 -0.000000000161 -1282.41774426 12 1.277458587427e+03 -6.389838673223e+03 2.137761953390e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828838415 LenY= 2827692445 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. PT33305.800S Sun Jul 4 01:10:00 2021 GINC-CIBELES2-315 PAULAPLA 04-Jul-2021 0 Single Point cyproconazole_RR CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1282.4177443 RMSD=8.090e-09 Dipole=-0.3309523,-0.0853188,0.6555431 Quadrupole=-2.4337136,-5.0809714,7.514685,6.804727,3.4118953,-2.7961475 PG=C01 [X(C15H18Cl1N3O1)] 0 4.1198557637 -3.6686040741 -0.3377999118 0 -0.1766172814 1.1629551874 -1.8057752816 0 -1.002160144 2.6962107124 0.580479739 0 -1.4725557127 3.2722228224 -0.5575417994 0 -2.3874633191 4.2649913802 1.2504355019 0 -1.9267069899 -0.8499509807 0.929540009 0 -2.3866982428 -0.1556335773 2.1915541687 0 -3.335731022 -1.0484813401 1.4285316865 0 -1.6933733176 -0.1126325409 -0.3784743058 0 -0.2735111426 0.5444521193 -0.5231394074 0 -1.981817906 -1.0551577973 -1.5564155087 0 -0.0009421376 1.6285256863 0.5526129469 0 0.8471122587 -0.4962958475 -0.4519424941 0 1.2722681691 -1.0507975053 0.7609474037 0 1.4605056997 -0.9383710663 -1.6284586303 0 2.2726391123 -2.0192130511 0.8055642356 0 2.4582806521 -1.9090633606 -1.6016448162 0 -1.5587821199 3.312105226 1.6436469564 0 2.857002774 -2.4436664249 -0.3818080816 0 -2.301900024 4.1991534177 -0.1025933605 0 -1.2742431142 -1.704395549 1.0759601594 0 -2.582089689 0.9081908919 2.1464753037 0 -2.0040157802 -0.5026593755 3.1449898088 0 -3.6013232246 -2.0080173163 1.8554455496 0 -4.1363485633 -0.5664009433 0.8781574119 0 -2.4070420135 0.7187126823 -0.4291808985 0 -1.3242009178 -1.9283126464 -1.5260055183 0 -1.8339546993 -0.5519229779 -2.5117867418 0 -3.0133380239 -1.4102540667 -1.5006106303 0 0.9747137902 2.0688897319 0.3370422971 0 0.0127299987 1.2021177623 1.5531819318 0 -0.7339354751 1.9597459927 -1.7914660772 0 0.824809341 -0.7427725522 1.6975323513 0 1.1553379092 -0.5103222427 -2.5727484188 0 2.593866571 -2.4381692465 1.7505312083 0 2.924634536 -2.2444825733 -2.5192390357 0 -1.3351972807 3.0380036655 2.6630112185 0 -2.8563563913 4.8416540224 -0.7690268599