Gaussian 16 GINC-CIBELES16 PAULAPLA Optimization cyproconazole_RR CONF15 water 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 scrf=(smd,Solvent=Water) 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-2507933/Gau-28571.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2507933/" chk=/home/paulapla/almacen/ADAMA/censo_results/cyproconazole_RR/water/CONF15/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF15 water 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 1.733 1.407 0.9694 1.3377 1.4436 1.3303 1.3098 1.3129 1.3435 1.4987 1.4938 1.5188 1.0851 1.499 1.0829 1.0827 1.0828 1.0826 1.549 1.5257 1.0957 1.5467 1.526 1.0896 1.0896 1.0898 1.089 1.0893 1.3943 1.3894 1.3849 1.0833 1.3881 1.0809 1.386 1.0814 1.3832 1.0816 1.0782 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 108.2928 120.6792 109.4885 128.9435 102.5789 102.1747 122.6423 113.6349 123.156 114.5143 112.9958 119.229 117.6233 117.9179 118.4539 113.6887 118.0124 118.6783 118.471 117.6666 113.8056 109.9896 113.9189 106.8272 112.0806 106.4265 107.1385 107.4297 109.4903 111.3943 109.87 110.314 108.3364 111.4863 111.0496 112.6548 105.8883 107.6549 107.7831 110.9857 107.4605 108.6058 111.7491 110.3301 107.5704 120.3908 121.4773 118.1248 121.4475 120.6856 117.8667 121.2496 120.4833 118.264 119.0858 120.129 120.7851 119.3135 119.9957 120.6908 110.615 122.8881 126.4817 119.5505 119.6708 120.7786 115.1222 121.5806 123.2953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 165.7801 46.5044 -73.3025 -171.1768 -1.0429 59.1583 -178.3833 -62.2922 -108.8551 13.6033 129.6944 1.5456 -179.7904 170.6237 -10.7123 0.2391 -179.2755 -1.2877 -179.8923 0.6443 -179.8505 5.2438 -139.09 147.1261 2.7923 139.9439 -4.3595 -4.2291 -148.5325 -165.5619 -38.7685 79.326 -92.3108 34.4826 152.5772 52.3405 179.1339 -62.7715 -142.9514 0.4425 0.5914 143.9854 61.4056 -179.5622 -60.1898 -66.4119 52.6203 171.9927 176.7715 -64.1963 55.1761 168.5846 50.7618 -70.2521 -65.7191 176.4582 55.4443 50.6687 -67.154 171.8321 -73.0477 167.0172 47.386 169.1925 49.2574 -70.3738 48.6175 -71.3175 169.0513 178.2786 -0.7363 -62.5075 118.4776 57.7909 -121.2239 -179.1925 0.934 -0.1452 179.9813 179.1644 -1.4992 0.128 179.4643 0.1159 -179.9912 179.9928 -0.1143 -0.0827 179.8564 -179.4334 0.5057 179.9836 -0.067 0.0914 -179.9591 -179.9999 0.0507 0.0615 -179.8879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1733.6726667931 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= 1.01D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 6.95D-07 NBFU= 554 Berny optimization. local minimum Step number 11 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00304 0.00422 0.00532 0.00757 0.00888 0.01280 0.01595 0.01672 0.01930 0.02214 0.02238 0.02258 0.02274 0.02277 0.02286 0.02296 0.02320 0.02336 0.02624 0.02655 0.02852 0.03138 0.03165 0.03540 0.03655 0.03994 0.04374 0.04757 0.05001 0.05202 0.05444 0.05520 0.05623 0.05798 0.07013 0.07531 0.09507 0.09702 0.10451 0.10593 0.12823 0.14778 0.15593 0.15673 0.15984 0.16000 0.16000 0.16001 0.16010 0.16030 0.16045 0.16065 0.16692 0.17183 0.17205 0.18626 0.19421 0.19688 0.21965 0.22092 0.23345 0.23546 0.23793 0.24522 0.25006 0.25944 0.26638 0.27629 0.28536 0.28716 0.28907 0.29625 0.30208 0.32486 0.32873 0.33681 0.34363 0.34841 0.34876 0.34951 0.35090 0.35112 0.35465 0.35652 0.35670 0.35676 0.35736 0.35798 0.35817 0.35908 0.36000 0.36173 0.36303 0.40714 0.43138 0.43247 0.43774 0.47271 0.47797 0.48189 0.49657 0.50764 0.53038 0.54130 0.55630 0.59647 0.65053 -5.19731512e-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 3.34292 2.70897 1.83585 2.57927 2.75668 2.53538 2.50028 2.51183 2.56974 2.85157 2.85016 2.88970 2.04993 2.85915 2.04834 2.04875 2.04864 2.04747 2.94875 2.89981 2.06912 2.93419 2.90375 2.06276 2.06327 2.06276 2.05709 2.05583 2.64716 2.63644 2.62946 2.04762 2.63643 2.04417 2.62889 2.04571 2.62323 2.04600 2.03712 2.03863 1.88946 2.10674 1.90763 2.25008 1.79410 1.79414 2.13822 1.98636 2.15426 1.99684 1.96933 2.07045 2.05108 2.05111 2.06580 1.99625 2.05892 2.06159 2.06866 2.04612 1.99781 1.91867 1.99011 1.86565 1.95693 1.84689 1.87704 1.86844 1.89647 1.94028 1.92542 1.93615 1.89682 1.93994 1.93242 1.94942 1.86414 1.88803 1.88679 1.94115 1.87480 1.88656 1.93694 1.91712 1.90594 2.09747 2.11878 2.06654 2.11652 2.10044 2.06621 2.11572 2.09397 2.07350 2.07395 2.10387 2.10536 2.07531 2.10229 2.10558 1.92796 2.14270 2.21245 2.08105 2.08382 2.11832 2.00059 2.12590 2.15666 2.86341 0.78401 -1.30266 -2.97112 -0.01866 1.11059 -3.04988 -0.99530 -1.80091 0.32181 2.37639 0.02640 -3.12695 2.95870 -0.19465 0.00536 -3.12790 -0.02149 3.13244 0.00978 -3.14031 0.10201 -2.42080 2.57425 0.05145 2.44609 -0.07821 -0.06928 -2.59358 -2.98333 -0.76873 1.30312 -1.70216 0.51244 2.58428 0.82184 3.03644 -1.17491 -2.50654 0.00822 0.00863 2.52339 1.08637 -3.13622 -1.03336 -1.14671 0.91389 3.01675 3.09505 -1.12753 0.97533 2.91379 0.84483 -1.25890 -1.17481 3.03941 0.93569 0.84844 -1.22052 2.95894 -1.23778 2.95932 0.85002 3.00210 0.91602 -1.19328 0.87582 -1.21026 2.96362 -3.13711 0.03546 -1.06013 2.11245 1.05961 -2.05100 -3.11616 0.01841 -0.00463 3.12993 3.11441 -0.03026 0.00327 -3.14140 0.00374 3.14024 -3.13096 0.00555 -0.00107 3.14096 -3.13963 0.00241 3.13761 -0.00144 0.00111 -3.13794 -3.13892 0.00013 0.00223 3.14128 0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 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0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00005 0.00002 0.00000 -0.00003 0.00003 -0.00000 0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00008 0.00000 0.00001 0.00005 0.00002 -0.00002 0.00003 -0.00004 0.00001 -0.00001 0.00002 -0.00002 -0.00000 -0.00003 0.00003 -0.00005 0.00006 -0.00000 -0.00003 0.00009 -0.00004 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00003 -0.00002 0.00002 -0.00001 0.00004 -0.00003 -0.00004 0.00001 -0.00002 -0.00002 0.00011 -0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00032 -0.00010 -0.00016 -0.00023 -0.00012 0.00034 0.00027 0.00038 0.00015 -0.00000 -0.00030 -0.00045 0.00002 0.00008 -0.00013 0.00003 0.00007 0.00001 -0.00007 -0.00007 -0.00005 -0.00004 -0.00002 -0.00001 0.00005 0.00006 0.00026 0.00030 0.00033 0.00026 0.00030 0.00033 0.00022 0.00025 0.00029 -0.00001 0.00000 -0.00002 -0.00001 0.00031 0.00032 0.00030 0.00022 0.00023 0.00021 0.00023 0.00024 0.00022 0.00035 0.00034 0.00032 0.00037 0.00036 0.00034 0.00034 0.00033 0.00031 -0.00010 -0.00002 -0.00012 -0.00010 -0.00002 -0.00012 -0.00009 -0.00001 -0.00011 0.00013 0.00016 0.00015 0.00018 0.00012 0.00015 0.00004 0.00001 0.00001 -0.00002 -0.00004 -0.00004 -0.00001 -0.00001 -0.00000 -0.00000 0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 3.34290 2.70894 1.83586 2.57929 2.75673 2.53540 2.50028 2.51179 2.56977 2.85157 2.85019 2.88970 2.04992 2.85913 2.04832 2.04875 2.04864 2.04746 2.94876 2.89981 2.06913 2.93421 2.90372 2.06274 2.06325 2.06274 2.05708 2.05581 2.64715 2.63643 2.62945 2.04761 2.63641 2.04417 2.62887 2.04570 2.62322 2.04600 2.03712 2.03862 1.88948 2.10675 1.90762 2.24999 1.79410 1.79415 2.13827 1.98638 2.15424 1.99688 1.96929 2.07046 2.05108 2.05113 2.06578 1.99624 2.05889 2.06162 2.06861 2.04618 1.99781 1.91864 1.99020 1.86561 1.95692 1.84687 1.87705 1.86844 1.89649 1.94028 1.92540 1.93616 1.89681 1.93994 1.93239 1.94941 1.86416 1.88802 1.88683 1.94113 1.87476 1.88657 1.93692 1.91710 1.90604 2.09747 2.11876 2.06655 2.11651 2.10043 2.06622 2.11571 2.09396 2.07351 2.07394 2.10390 2.10533 2.07531 2.10233 2.10555 1.92797 2.14267 2.21248 2.08103 2.08381 2.11834 2.00058 2.12591 2.15666 2.86341 0.78403 -1.30264 -2.97080 -0.01876 1.11043 -3.05010 -0.99542 -1.80057 0.32208 2.37677 0.02655 -3.12695 2.95840 -0.19510 0.00537 -3.12782 -0.02162 3.13247 0.00985 -3.14030 0.10193 -2.42086 2.57420 0.05141 2.44607 -0.07821 -0.06923 -2.59351 -2.98306 -0.76843 1.30345 -1.70189 0.51274 2.58462 0.82206 3.03669 -1.17462 -2.50655 0.00822 0.00861 2.52338 1.08668 -3.13590 -1.03306 -1.14649 0.91412 3.01696 3.09529 -1.12728 0.97555 2.91414 0.84517 -1.25858 -1.17444 3.03978 0.93603 0.84878 -1.22019 2.95925 -1.23788 2.95930 0.84990 3.00200 0.91600 -1.19341 0.87572 -1.21028 2.96350 -3.13698 0.03562 -1.05998 2.11263 1.05973 -2.05085 -3.11612 0.01841 -0.00462 3.12991 3.11437 -0.03030 0.00326 -3.14141 0.00374 3.14024 -3.13093 0.00557 -0.00107 3.14096 -3.13962 0.00241 3.13762 -0.00145 0.00112 -3.13794 -3.13893 0.00013 0.00223 3.14129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.001655 0.000357 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.242920e-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 1.769 1.4335 0.9715 1.3649 1.4588 1.3417 1.3231 1.3292 1.3598 1.509 1.5082 1.5292 1.0848 1.513 1.0839 1.0842 1.0841 1.0835 1.5604 1.5345 1.0949 1.5527 1.5366 1.0916 1.0918 1.0916 1.0886 1.0879 1.4008 1.3951 1.3915 1.0836 1.3951 1.0817 1.3911 1.0825 1.3882 1.0827 1.078 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 108.2578 120.7071 109.2992 128.9199 102.7944 102.7969 122.511 113.8099 123.4301 114.4108 112.8344 118.6281 117.5185 117.5201 118.3615 114.3766 117.9676 118.1205 118.5254 117.2339 114.4662 109.9318 114.025 106.894 112.1236 105.8193 107.5467 107.0535 108.6599 111.1698 110.3187 110.9331 108.6799 111.1505 110.7194 111.6938 106.8073 108.1764 108.1052 111.2199 107.4179 108.0922 110.9785 109.8429 109.2023 120.1762 121.3969 118.4038 121.2676 120.3462 118.385 121.2218 119.9755 118.8026 118.8288 120.5426 120.628 118.9068 120.4526 120.6406 110.4641 122.7679 126.7642 119.2351 119.394 121.3707 114.6256 121.8049 123.5676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 164.0612 44.9207 -74.6368 -170.2325 -1.0692 63.6321 -174.7451 -57.0263 -103.1843 18.4385 136.1573 1.5126 -179.1608 169.5209 -11.1525 0.307 -179.2156 -1.2311 179.4757 0.5604 -179.9265 5.8445 -138.7014 147.4939 2.9479 140.1504 -4.4809 -3.9696 -148.601 -170.932 -44.0449 74.663 -97.5264 29.3607 148.0686 47.0879 173.975 -67.3171 -143.6144 0.4708 0.4945 144.5797 62.2442 -179.6919 -59.2072 -65.7016 52.3622 172.8469 177.3336 -64.6026 55.8822 166.9479 48.405 -72.1294 -67.3116 174.1455 53.6111 48.6123 -69.9307 169.5349 -70.9197 169.5566 48.7024 172.0078 52.4841 -68.3701 50.1807 -69.343 169.8027 -179.7434 2.0316 -60.7408 121.0343 60.7111 -117.5139 -178.5426 1.0545 -0.2651 179.332 178.4426 -1.7335 0.1871 -179.989 0.2143 179.9225 -179.3906 0.3177 -0.0615 179.9639 -179.8874 0.1381 179.7717 -0.0828 0.0637 -179.7908 -179.8468 0.0075 0.1278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0464417097 PCM SMD-Coulomb. 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3.469791 1.548956 0.000000 8.239308 2.958649 4.341790 4.955327 6.490335 2.552122 3.077411 3.059704 1.525681 2.550232 0.000000 6.678274 2.413329 1.443642 2.417524 3.575398 3.877244 5.162194 4.828328 2.533772 1.546669 2.937765 0.000000 4.519193 2.423834 2.793616 3.293223 4.053716 2.967071 4.441137 4.112187 2.523718 1.526005 3.884366 2.491167 0.000000 3.984683 3.720989 3.288031 4.126480 4.221377 3.631777 4.946402 5.004614 3.100254 2.534858 4.470573 3.017755 1.394288 0.000000 3.988492 2.767644 3.516397 3.531854 4.291993 3.593701 5.021803 4.423801 3.596602 2.544279 4.931271 3.586116 1.389407 2.387654 0.000000 2.700657 4.846788 4.281000 4.980244 4.614387 4.645659 5.876380 5.973019 4.389510 3.818907 5.815291 4.304806 2.424222 1.384911 2.772126 0.000000 2.699962 4.154837 4.460484 4.495937 4.678692 4.616531 5.941570 5.492587 4.757022 3.825914 6.181001 4.724775 2.420426 2.767120 1.388140 2.407539 0.000000 5.894339 4.192175 1.330329 2.178713 1.312923 5.882653 7.297782 6.946521 4.752057 3.485940 5.421481 2.503632 3.327686 3.355267 3.971481 4.021230 4.551726 0.000000 1.733018 5.007486 4.772639 5.126710 4.822381 5.054514 6.312631 6.173656 5.067870 4.312041 6.543068 5.004553 2.786175 2.388540 2.391706 1.385990 1.383197 4.564328 0.000000 6.362731 4.063183 2.065981 1.309780 1.343531 6.457358 7.920644 7.187809 5.566114 4.048940 6.177989 3.446756 3.957940 4.553150 3.981838 5.102945 4.595559 2.067088 5.112139 0.000000 5.651844 3.172321 5.054704 5.467950 6.609867 1.085119 2.174280 2.180382 2.184449 2.729781 3.505541 4.179475 2.580543 3.143104 2.977467 3.911737 3.778894 5.803835 4.174008 6.361041 0.000000 8.593909 4.632612 6.655609 7.207760 8.649836 2.236858 1.082858 2.222520 2.867942 4.328200 2.799433 5.327678 5.065077 5.482447 5.825483 6.517452 6.812251 7.612117 7.109682 8.361198 3.085932 0.000000 7.675117 5.000711 7.154511 7.620055 8.910761 2.218783 1.082706 2.228410 3.515961 4.718285 4.116167 6.015972 4.948048 5.310528 5.393738 6.034285 6.108965 7.989960 6.394058 8.640666 2.436434 1.812984 0.000000 7.566869 3.626894 6.420390 6.441091 8.105239 2.218832 2.228669 1.082789 3.523784 4.073510 4.095569 5.534165 4.450986 5.410596 4.431674 6.201767 5.362549 7.450226 6.170503 7.488530 2.453835 3.104309 2.531062 0.000000 8.486303 3.101912 5.851348 5.945234 7.809822 2.226084 2.219437 1.082550 2.863321 3.605750 2.757981 4.766721 4.570458 5.564241 4.943169 6.657917 6.145500 7.033070 6.898313 7.160968 3.089572 2.508674 3.104796 1.814003 0.000000 6.487934 3.305091 4.003698 4.912500 5.846942 2.114411 3.032295 3.468511 1.095707 2.135351 2.124504 2.752332 2.672100 2.710222 3.925174 3.961225 4.881282 4.697926 4.884826 5.876949 2.499229 3.146072 3.714887 4.316804 3.819826 0.000000 8.535927 3.454789 4.048352 4.822676 6.183556 3.488444 4.076101 4.138747 2.175465 2.859468 1.089578 2.643580 4.199367 4.606992 5.379020 5.982165 6.601583 5.043454 6.845030 5.995701 4.333827 3.707243 5.073526 5.160625 3.813221 2.414651 0.000000 8.840681 3.909884 5.388079 6.039682 7.519414 2.755134 2.718765 3.094791 2.170083 3.500679 1.089647 3.962785 4.686508 5.136390 5.722615 6.422141 6.905471 6.409292 7.195948 7.252471 3.776461 2.091359 3.709535 4.177468 2.827189 2.514160 1.739128 0.000000 8.706253 2.659794 4.482624 4.816730 6.632960 2.924916 3.428549 2.959504 2.189995 2.797026 1.089755 3.226342 4.249176 5.093762 5.085454 6.427602 6.422766 5.703746 6.987724 6.107563 3.901876 3.230256 4.508780 3.908235 2.318583 3.055745 1.759252 1.760746 0.000000 6.690252 3.354369 2.052658 3.287728 3.884156 4.144082 5.320181 5.287855 2.712130 2.196880 3.113930 1.088985 2.844084 2.857113 4.125373 4.127481 5.096251 2.618119 5.085836 4.102727 4.419246 5.380096 6.113454 6.071949 5.318324 2.491690 2.606065 3.978335 3.700282 0.000000 7.739608 2.588850 2.067411 2.721106 4.190934 4.237641 5.361425 4.943230 2.859409 2.179334 2.681645 1.089315 3.439759 4.072166 4.438563 5.382877 5.668691 3.225521 6.052852 3.877904 4.759976 5.371269 6.323590 5.723944 4.642948 3.255709 2.217956 3.722340 2.738535 1.757469 0.000000 6.703737 0.969384 2.566544 2.089482 4.138410 3.798995 5.128416 4.135063 3.224902 1.943119 3.733349 2.467134 2.694098 3.985918 2.823781 5.014679 4.144211 3.757707 5.065692 3.249374 3.989432 5.596033 5.942157 4.452644 3.982185 4.037084 4.039602 4.747456 3.378407 3.521340 2.627598 0.000000 4.820575 4.112036 3.401014 4.487493 4.524010 3.787436 4.958292 5.239502 2.975563 2.746269 4.155607 2.875312 2.158530 1.083312 3.379855 2.119921 3.850100 3.434647 3.359085 4.989029 3.526540 5.295575 5.380796 5.821169 5.724457 2.274931 4.108725 4.739661 4.942561 2.341443 3.859065 4.448482 0.000000 4.825078 2.404665 3.793442 3.463219 4.648374 3.713830 5.084556 4.188519 3.845844 2.759603 5.001645 3.875711 2.149973 3.377018 1.080869 3.852713 2.125133 4.466909 3.361400 4.023075 3.249158 5.910012 5.518674 4.061883 4.580549 4.429852 5.541885 5.818090 4.923943 4.626199 4.528519 2.360946 4.289959 0.000000 2.853456 5.813583 4.977518 5.808896 5.153010 5.394040 6.503105 6.789084 5.084841 4.677136 6.451286 4.985605 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6.588692 5.020928 2.789415 2.395456 2.397018 1.391149 1.388153 4.510174 0.000000 6.529564 4.060657 2.100793 1.323090 1.359846 6.529065 8.010400 7.307147 5.635895 4.106857 6.213283 3.492985 4.066496 4.742948 4.018585 5.303859 4.660896 2.101587 5.252263 0.000000 5.721928 3.137290 5.062005 5.523996 6.597970 1.084775 2.185276 2.191769 2.191470 2.704631 3.518662 4.175949 2.564446 3.126181 2.998721 3.919602 3.820061 5.774672 4.200256 6.399155 0.000000 8.604087 4.722059 6.709923 7.304089 8.697111 2.240379 1.083933 2.231503 2.872397 4.359776 2.867192 5.367407 5.067803 5.413566 5.885133 6.452332 6.859223 7.641894 7.093588 8.448293 3.092760 0.000000 7.670155 5.055610 7.192328 7.712045 8.924819 2.228044 1.084153 2.241194 3.531184 4.733661 4.177251 6.043033 4.933039 5.229732 5.436391 5.954543 6.141007 7.985100 6.363281 8.711860 2.448542 1.822180 0.000000 7.723401 3.712908 6.509883 6.577526 8.174944 2.232412 2.242987 1.084095 3.549093 4.147180 4.091105 5.604288 4.543471 5.463435 4.593608 6.275868 5.530918 7.504383 6.289796 7.606797 2.466069 3.116768 2.545724 0.000000 8.639683 3.255621 5.969312 6.099155 7.922908 2.233640 2.227876 1.083476 2.880559 3.709876 2.730972 4.861277 4.681117 5.623245 5.115667 6.733344 6.314911 7.131022 7.016622 7.307169 3.096365 2.509675 3.115427 1.822666 0.000000 6.570702 3.326804 4.052711 4.996235 5.919931 2.123758 3.013078 3.477572 1.094931 2.136650 2.136986 2.768550 2.696552 2.721716 3.973116 3.992426 4.941087 4.748574 4.929918 5.971193 2.536651 3.094249 3.702685 4.337990 3.810290 0.000000 8.618377 3.486782 4.096995 4.852075 6.265521 3.502108 4.107885 4.146812 2.180599 2.884634 1.091566 2.683208 4.238714 4.646409 5.422217 6.029764 6.653946 5.130624 6.891332 6.053369 4.347448 3.738103 5.111671 5.165359 3.799563 2.412810 0.000000 8.933483 3.910581 5.431543 6.062360 7.584584 2.751111 2.743077 3.023739 2.175397 3.515934 1.091836 4.000800 4.720075 5.171544 5.767333 6.471475 6.964031 6.482961 7.248520 7.295622 3.790461 2.138880 3.760678 4.106103 2.686507 2.543156 1.752957 0.000000 8.756296 2.636175 4.457097 4.764715 6.611924 2.943911 3.532815 2.994691 2.187367 2.785256 1.091563 3.213143 4.251089 5.098799 5.092815 6.441737 6.439973 5.697979 6.999504 6.068026 3.889086 3.378016 4.609546 3.916453 2.352640 3.057031 1.768162 1.767585 0.000000 6.702761 3.370179 2.064865 3.322920 3.927306 4.176168 5.357893 5.356515 2.744899 2.192288 3.175028 1.088566 2.834657 2.869488 4.097061 4.133184 5.072119 2.648602 5.067881 4.153063 4.429093 5.411091 6.135381 6.137895 5.400066 2.519181 2.682041 4.064760 3.725545 0.000000 7.787469 2.593208 2.072968 2.709904 4.229116 4.245055 5.399977 4.994156 2.855686 2.177422 2.679082 1.087896 3.453429 4.107369 4.433248 5.418086 5.673361 3.268487 6.067176 3.897051 4.736640 5.415150 6.349845 5.767216 4.715689 3.245921 2.236575 3.731142 2.704970 1.774120 0.000000 6.773154 0.971488 2.542458 2.091736 4.080944 3.833111 5.208408 4.249243 3.247095 1.967586 3.738366 2.467182 2.731449 4.037122 2.842403 5.067757 4.171942 3.703403 5.102445 3.222559 3.963649 5.684770 6.000129 4.559085 4.147805 4.056927 4.061224 4.742388 3.339731 3.518913 2.620345 0.000000 4.864413 4.139947 3.530090 4.675956 4.696151 3.749168 4.867958 5.233693 2.963639 2.748995 4.172173 2.934315 2.161040 1.083552 3.390773 2.131602 3.868307 3.560262 3.370511 5.197868 3.494877 5.177968 5.262828 5.829802 5.732542 2.254574 4.138174 4.763030 4.939029 2.382482 3.902579 4.494810 0.000000 4.870446 2.401911 3.725237 3.477368 4.491107 3.797761 5.200911 4.372378 3.892838 2.761842 5.036266 3.841508 2.150490 3.387575 1.081728 3.868593 2.137932 4.305520 3.372423 3.966096 3.277817 6.018307 5.613610 4.270381 4.797370 4.473435 5.571859 5.852837 4.921704 4.579223 4.494816 2.344484 4.294692 0.000000 2.872612 5.855615 5.095983 6.024609 5.312700 5.395674 6.436979 6.823475 5.113023 4.700261 6.499092 5.042504 3.414277 2.153828 3.869477 1.082541 3.403589 4.604005 2.154452 6.078630 4.695466 6.969618 6.478889 7.120913 7.549813 4.494835 6.577427 7.031451 7.193377 4.624481 6.108293 6.058583 2.456783 4.951121 0.000000 2.873629 4.792450 5.232423 5.148277 5.125869 5.439034 6.702981 6.197816 5.709819 4.712873 7.092783 5.621933 3.410986 3.867636 2.156335 3.404289 1.082697 5.198410 2.152013 5.060358 4.545486 7.625357 6.777906 5.922776 6.876615 5.934492 7.568864 7.819937 7.189255 6.059233 6.506228 4.693197 4.950983 2.465090 4.297580 0.000000 5.727361 4.789521 2.127847 3.234598 2.155010 6.059934 7.409402 7.315445 4.904939 3.827502 5.640230 2.857544 3.526975 3.201776 4.287035 3.750859 4.718515 1.077998 4.469953 3.157990 5.916881 7.667391 8.015547 7.875156 7.508233 4.624448 5.209957 6.562195 6.052542 2.543737 3.674355 4.502220 3.118621 4.930372 4.070189 5.578222 0.000000 7.000726 4.675508 3.140967 2.102112 2.152963 7.284478 8.762501 7.930777 6.504492 4.961162 7.053495 4.477371 4.892993 5.657373 4.596740 6.111439 5.135166 3.143918 5.861899 1.078797 7.122948 9.250424 9.449856 8.126228 7.901138 6.926098 6.952466 8.136845 6.790432 5.204160 4.783564 3.753569 6.198928 4.364757 6.914472 5.325561 4.171666 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3667038 0.2599889 0.1751826 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= 573 573 573 573 573 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 1715.5594679028 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 -0.0457098790 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1717.7268424648 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 -0.0460779626 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1718.4114370249 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 -0.0461127669 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1717.6603214500 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 -0.0460219798 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1718.6900832526 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 -0.0461351078 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1718.1119109167 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 -0.0460799907 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1718.2512089412 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 -0.0460974812 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1718.4089809774 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 -0.0461153128 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1718.5141838968 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 -0.0461257771 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1718.5655439279 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 -0.0461316924 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 1.12D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 7.36D-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= 573 573 573 573 573 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1281.85572609202 -1282.06543683400 -0.209710741981 -1282.34832893028 -0.282892096279 -1282.36273529193 -0.014406361652 -1282.37274735820 -0.010012066276 -1282.37311856970 -0.000371211499 -1282.37316814836 -0.000049578658 -1282.37317015988 -0.000002011519 -1282.37317037726 -0.000000217380 -1282.37317041721 -0.000000039945 -1282.37317041902 -0.000000001816 -1282.37317041935 -0.000000000326 -1282.37317041954 -0.000000000191 -1282.37317041931 0.000000000228 -1282.37317041939 -0.000000000082 -1282.37317042 15 1.278287781278e+03 -6.473361590018e+03 2.179068515075e+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. 1.32374463e+00 1.58571623e-01 -1.63697415e+00 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 0.015066386 -0.003744118 0.000451858 -0.006442475 0.002029957 -0.014101997 -0.005900504 -0.003673351 0.009587012 -0.009749526 -0.000621336 -0.016174977 0.013608687 0.007915244 0.000569110 0.006837562 0.001071119 0.002477656 -0.003552214 -0.007874973 0.006191866 -0.003931643 -0.000339602 -0.010913344 -0.001625277 -0.001638680 0.004225923 0.003747181 -0.001305835 0.013415246 -0.005437258 0.001742608 0.001831971 -0.007502497 -0.000151485 0.006081640 0.000740422 -0.000753668 -0.000644935 -0.002113610 0.000126488 0.005509321 -0.001728721 0.000114014 -0.004386820 0.001318016 -0.000508293 0.004658224 0.002128796 -0.000589615 -0.004999032 0.001553131 -0.002715534 0.017184399 -0.007686567 0.002021618 -0.000193508 0.006944668 0.008505989 -0.014452862 0.000162653 0.000647951 -0.000122016 -0.000380993 0.000549555 0.000250748 0.000798962 -0.001003949 -0.000183423 0.000563817 -0.000514594 -0.000930463 -0.000464372 0.000761798 0.000492285 0.000486711 0.000585962 -0.000511323 0.000669328 0.001337346 0.000754085 -0.000359974 -0.001623593 0.000148093 0.000407699 0.000218769 -0.001768829 0.001054524 -0.001284945 -0.000425790 0.000369264 -0.000545111 -0.001939098 0.000677480 0.001500698 -0.001237093 -0.000676475 0.000359603 -0.000187019 -0.001196123 0.000649943 -0.000164264 0.000957225 -0.000198403 0.000624132 0.000995732 -0.000270518 -0.000577421 -0.000414635 -0.000880975 -0.000071351 0.000074622 0.000099916 -0.000468004 0.017184399 0.004887937 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1282.37681180436 -1282.37681351639 -0.000001712030 -1282.37681351462 0.000000001772 -1282.37681353906 -0.000000024446 -1282.37681353979 -0.000000000725 -1282.37681354014 -0.000000000350 -1282.37681354018 -0.000000000039 -1282.37681354023 -0.000000000054 -1282.37681354014 0.000000000094 -1282.37681354 9 1.277676848476e+03 -6.442630106791e+03 2.164050613776e+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) PT43208.100S Sat Jul 3 22:44:42 2021 1.31833693e+00 5.74624419e-02 -1.70771409e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1282.3768135 2.543E-9 9.82E-6 -7.7420809,-5.876498,13.618579,-4.1129056,-7.1395099,0.6478236 C01 [X(C15H18Cl1N3O1)] -1.3417393 -0.1939424 1.6792033 0.000008262 -0.000005486 0.000010260 0.000003424 -0.000001696 -0.000002027 0.000005061 0.000038879 0.000011468 0.000022653 0.000005085 -0.000013641 -0.000004863 -0.000009417 0.000019760 0.000006542 -0.000004323 0.000012864 -0.000004825 0.000000532 0.000001037 -0.000012309 0.000002412 -0.000005732 -0.000013299 -0.000003510 -0.000019796 0.000016063 -0.000005894 -0.000002611 -0.000012359 0.000012054 0.000004799 -0.000021826 -0.000011671 0.000017453 -0.000004287 0.000001727 -0.000002892 -0.000008722 -0.000000491 -0.000001255 0.000000645 -0.000002713 0.000007071 0.000011031 -0.000002926 0.000005221 0.000007463 -0.000004503 0.000003838 0.000012475 -0.000006443 -0.000038666 -0.000035298 0.000007543 0.000009150 -0.000014112 -0.000014985 -0.000008483 -0.000000619 0.000000813 0.000007754 0.000001870 0.000001662 -0.000003773 -0.000000660 0.000004565 -0.000000898 0.000004821 -0.000004588 0.000007980 0.000005173 -0.000002199 -0.000000512 0.000002642 0.000001326 0.000003271 -0.000000475 0.000001439 -0.000013973 0.000005972 0.000009799 -0.000001332 0.000003216 0.000002162 -0.000001121 0.000005766 0.000002127 -0.000007287 0.000004535 -0.000003932 -0.000012915 0.000005765 -0.000004072 -0.000001433 -0.000004900 0.000003315 0.000001414 0.000001300 -0.000004179 0.000003481 -0.000002139 0.000001405 0.000002537 0.000004244 -0.000005879 0.000010713 -0.000005260 0.000005443 0.000000070 0.000007030 -0.000003381 -0.000001792 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-CIBELES16 PAULAPLA Optimization cyproconazole_RR CONF15 water 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 CONF15 water 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/water/CONF15/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 1.769 1.4335 0.9715 1.3649 1.4588 1.3417 1.3231 1.3292 1.3598 1.509 1.5082 1.5292 1.0848 1.513 1.0839 1.0842 1.0841 1.0835 1.5604 1.5345 1.0949 1.5527 1.5366 1.0916 1.0918 1.0916 1.0886 1.0879 1.4008 1.3951 1.3915 1.0836 1.3951 1.0817 1.3911 1.0825 1.3882 1.0827 1.078 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 108.2578 120.7071 109.2992 128.9199 102.7944 102.7969 122.511 113.8099 123.4301 114.4108 112.8344 118.6281 117.5185 117.5201 118.3615 114.3766 117.9676 118.1205 118.5254 117.2339 114.4662 109.9318 114.025 106.894 112.1236 105.8193 107.5467 107.0535 108.6599 111.1698 110.3187 110.9331 108.6799 111.1505 110.7194 111.6938 106.8073 108.1764 108.1052 111.2199 107.4179 108.0922 110.9785 109.8429 109.2023 120.1762 121.3969 118.4038 121.2676 120.3462 118.385 121.2218 119.9755 118.8026 118.8288 120.5426 120.628 118.9068 120.4526 120.6406 110.4641 122.7679 126.7642 119.2351 119.394 121.3707 114.6256 121.8049 123.5676 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 164.0612 44.9207 -74.6368 -170.2325 -1.0692 63.6321 -174.7451 -57.0263 -103.1843 18.4385 136.1573 1.5126 -179.1608 169.5209 -11.1525 0.307 -179.2156 -1.2311 179.4757 0.5604 -179.9265 5.8445 -138.7014 147.4939 2.9479 140.1504 -4.4809 -3.9696 -148.601 -170.932 -44.0449 74.663 -97.5264 29.3607 148.0686 47.0879 173.975 -67.3171 -143.6144 0.4708 0.4945 144.5797 62.2442 -179.6919 -59.2072 -65.7016 52.3622 172.8469 177.3336 -64.6026 55.8822 166.9479 48.405 -72.1294 -67.3116 174.1455 53.6111 48.6123 -69.9307 169.5349 -70.9197 169.5566 48.7024 172.0078 52.4841 -68.3701 50.1807 -69.343 169.8027 -179.7434 2.0316 -60.7408 121.0343 60.7111 -117.5139 -178.5426 1.0545 -0.2651 179.332 178.4426 -1.7335 0.1871 -179.989 0.2143 179.9225 -179.3906 0.3177 -0.0615 179.9639 -179.8874 0.1381 179.7717 -0.0828 0.0637 -179.7908 -179.8468 0.0075 0.1278 179.982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00183 0.00307 0.00316 0.00531 0.00640 0.00761 0.00859 0.00963 0.01501 0.01717 0.01729 0.01780 0.01785 0.02143 0.02260 0.02312 0.02415 0.02567 0.02627 0.02850 0.02903 0.03028 0.03235 0.03274 0.03696 0.04050 0.04312 0.04428 0.04473 0.04653 0.04943 0.05373 0.05691 0.05758 0.05880 0.06541 0.07180 0.07243 0.07855 0.07942 0.08258 0.08936 0.11182 0.11271 0.11594 0.11961 0.11989 0.12062 0.12298 0.13073 0.14533 0.14710 0.14778 0.15062 0.16691 0.17074 0.17879 0.18139 0.18689 0.18810 0.19588 0.19897 0.20877 0.21195 0.22213 0.23029 0.23969 0.24552 0.24804 0.25504 0.25902 0.26461 0.27983 0.28704 0.29206 0.30761 0.31822 0.32464 0.33444 0.33655 0.34095 0.34486 0.34588 0.34808 0.34964 0.35053 0.35237 0.35289 0.35585 0.35816 0.36033 0.36088 0.36166 0.36496 0.36898 0.37218 0.37575 0.38607 0.40515 0.41383 0.42897 0.42958 0.46322 0.46922 0.48594 0.49732 0.50425 0.55608 Angle between quadratic step and forces= 75.78 degrees. 1 2 0.00064111 0.00000029 0.00000019 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 3.34292 2.70897 1.83585 2.57927 2.75668 2.53538 2.50028 2.51183 2.56974 2.85157 2.85016 2.88970 2.04993 2.85915 2.04834 2.04875 2.04864 2.04747 2.94875 2.89981 2.06912 2.93419 2.90375 2.06276 2.06327 2.06276 2.05709 2.05583 2.64716 2.63644 2.62946 2.04762 2.63643 2.04417 2.62889 2.04571 2.62323 2.04600 2.03712 2.03863 1.88946 2.10674 1.90763 2.25008 1.79410 1.79414 2.13822 1.98636 2.15426 1.99684 1.96933 2.07045 2.05108 2.05111 2.06580 1.99625 2.05892 2.06159 2.06866 2.04612 1.99781 1.91867 1.99011 1.86565 1.95693 1.84689 1.87704 1.86844 1.89647 1.94028 1.92542 1.93615 1.89682 1.93994 1.93242 1.94942 1.86414 1.88803 1.88679 1.94115 1.87480 1.88656 1.93694 1.91712 1.90594 2.09747 2.11878 2.06654 2.11652 2.10044 2.06621 2.11572 2.09397 2.07350 2.07395 2.10387 2.10536 2.07531 2.10229 2.10558 1.92796 2.14270 2.21245 2.08105 2.08382 2.11832 2.00059 2.12590 2.15666 2.86341 0.78401 -1.30266 -2.97112 -0.01866 1.11059 -3.04988 -0.99530 -1.80091 0.32181 2.37639 0.02640 -3.12695 2.95870 -0.19465 0.00536 -3.12790 -0.02149 3.13244 0.00978 -3.14031 0.10201 -2.42080 2.57425 0.05145 2.44609 -0.07821 -0.06928 -2.59358 -2.98333 -0.76873 1.30312 -1.70216 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-3.13692 0.03570 -1.05990 2.11272 1.05982 -2.05074 -3.11609 0.01844 -0.00461 3.12992 3.11433 -0.03033 0.00324 -3.14143 0.00374 3.14023 -3.13092 0.00558 -0.00106 3.14098 -3.13961 0.00242 3.13761 -0.00146 0.00112 -3.13795 -3.13892 0.00014 0.00223 3.14129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.003196 0.000641 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.773361e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1718.5655439279 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 -0.0461316924 PCM SMD-Coulomb. 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6.059233 6.506228 4.693197 4.950983 2.465090 4.297580 0.000000 5.727361 4.789521 2.127847 3.234598 2.155010 6.059934 7.409402 7.315445 4.904939 3.827502 5.640230 2.857544 3.526975 3.201776 4.287035 3.750859 4.718515 1.077998 4.469953 3.157990 5.916881 7.667391 8.015547 7.875156 7.508233 4.624448 5.209957 6.562195 6.052542 2.543737 3.674355 4.502220 3.118621 4.930372 4.070189 5.578222 0.000000 7.000726 4.675508 3.140967 2.102112 2.152963 7.284478 8.762501 7.930777 6.504492 4.961162 7.053495 4.477371 4.892993 5.657373 4.596740 6.111439 5.135166 3.143918 5.861899 1.078797 7.122948 9.250424 9.449856 8.126228 7.901138 6.926098 6.952466 8.136845 6.790432 5.204160 4.783564 3.753569 6.198928 4.364757 6.914472 5.325561 4.171666 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3667038 0.2599889 0.1751826 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= 1.12D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 7.36D-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= 573 573 573 573 573 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1282.37681354011 -1282.37681354 1 1.277676847969e+03 -6.442630105591e+03 2.164050613082e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 11745 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. 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= 2.21D+02 5.16D+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= 4.82D+01 1.10D+00. 114 vectors produced by pass 2 Test12= 3.67D-14 1.00D-09 XBig12= 3.36D-01 4.07D-02. 114 vectors produced by pass 3 Test12= 3.67D-14 1.00D-09 XBig12= 1.64D-03 2.99D-03. 114 vectors produced by pass 4 Test12= 3.67D-14 1.00D-09 XBig12= 4.23D-06 1.85D-04. 106 vectors produced by pass 5 Test12= 3.67D-14 1.00D-09 XBig12= 8.52D-09 9.16D-06. 39 vectors produced by pass 6 Test12= 3.67D-14 1.00D-09 XBig12= 1.30D-11 3.03D-07. 3 vectors produced by pass 7 Test12= 3.67D-14 1.00D-09 XBig12= 1.54D-14 8.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 718 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.621 19.473 254.100 -0.474 13.586 294.863 344.998 24.526 255.711 1.142 17.322 321.234 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT45109.400S Sat Jul 3 23:31:45 2021 1.31833709e+00 5.74624938e-02 -1.70771423e+00 3.33620600e+02 1.94733282e+01 2.54100169e+02 -4.74076183e-01 1.35863040e+01 2.94863268e+02 -2.3675 -0.0018 -0.0014 -0.0008 3.4899 6.9530 25.8710 36.6949 48.6670 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 25.5126 36.4590 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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 3-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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.6329999999998 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/water/CONF15 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction cyproconazole_RR CONF15 water 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 1718.5655439279 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 -0.0461316924 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.756693 0.000000 6.389416 2.989096 0.000000 6.801893 2.906522 1.364891 0.000000 5.973212 4.750366 2.194042 2.258131 0.000000 6.692457 2.893157 5.010706 5.492033 6.809624 0.000000 7.792739 4.241484 6.424356 6.929588 8.287866 1.508987 0.000000 7.818853 3.312152 5.972642 6.192099 7.810569 1.508241 1.512995 0.000000 6.824734 2.408708 3.848301 4.537058 5.833562 1.529165 2.663787 2.674764 0.000000 6.094591 1.433524 2.485669 3.057705 4.383027 2.529842 3.963218 3.547371 1.560412 0.000000 8.323181 2.973674 4.371760 4.973889 6.537980 2.569783 3.132189 3.063149 1.534515 2.567717 0.000000 6.727193 2.426972 1.458770 2.454467 3.610036 3.904118 5.205489 4.901951 2.555076 1.552704 2.963419 0.000000 4.558410 2.450937 2.837690 3.432443 4.071862 2.989063 4.454861 4.196554 2.551338 1.536598 3.917997 2.510046 0.000000 4.024198 3.754996 3.390547 4.316032 4.336902 3.624443 4.898474 5.043112 3.113749 2.547032 4.501818 3.063344 1.400818 0.000000 4.027574 2.785295 3.503063 3.625374 4.208977 3.658774 5.092438 4.567587 3.645461 2.557580 4.975051 3.580742 1.395143 2.401669 0.000000 2.732849 4.883210 4.373667 5.178144 4.720867 4.656208 5.835826 6.027718 4.418037 3.836833 5.858020 4.345724 2.433476 1.391451 2.786940 0.000000 2.732550 4.179290 4.462985 4.613632 4.601510 4.685917 6.003833 5.635232 4.813532 3.846017 6.235169 4.729639 2.431192 2.784939 1.395139 2.423397 0.000000 5.863166 4.159544 1.341664 2.207585 1.329201 5.896719 7.322533 7.009938 4.784375 3.474818 5.473724 2.527292 3.300036 3.410958 3.858082 4.053074 4.438888 0.000000 1.768996 5.033036 4.814828 5.287642 4.832090 5.092187 6.317629 6.268609 5.107779 4.325674 6.588692 5.020928 2.789415 2.395456 2.397018 1.391149 1.388153 4.510174 0.000000 6.529564 4.060657 2.100793 1.323090 1.359846 6.529065 8.010400 7.307147 5.635895 4.106857 6.213283 3.492985 4.066496 4.742948 4.018585 5.303859 4.660896 2.101587 5.252263 0.000000 5.721928 3.137290 5.062005 5.523996 6.597970 1.084775 2.185276 2.191769 2.191470 2.704631 3.518662 4.175949 2.564446 3.126181 2.998721 3.919602 3.820061 5.774672 4.200256 6.399155 0.000000 8.604087 4.722059 6.709923 7.304089 8.697111 2.240379 1.083933 2.231503 2.872397 4.359776 2.867192 5.367407 5.067803 5.413566 5.885133 6.452332 6.859223 7.641894 7.093588 8.448293 3.092760 0.000000 7.670155 5.055610 7.192328 7.712045 8.924819 2.228044 1.084153 2.241194 3.531184 4.733661 4.177251 6.043033 4.933039 5.229732 5.436391 5.954543 6.141007 7.985100 6.363281 8.711860 2.448542 1.822180 0.000000 7.723401 3.712908 6.509883 6.577526 8.174944 2.232412 2.242987 1.084095 3.549093 4.147180 4.091105 5.604288 4.543471 5.463435 4.593608 6.275868 5.530918 7.504383 6.289796 7.606797 2.466069 3.116768 2.545724 0.000000 8.639683 3.255621 5.969312 6.099155 7.922908 2.233640 2.227876 1.083476 2.880559 3.709876 2.730972 4.861277 4.681117 5.623245 5.115667 6.733344 6.314911 7.131022 7.016622 7.307169 3.096365 2.509675 3.115427 1.822666 0.000000 6.570702 3.326804 4.052711 4.996235 5.919931 2.123758 3.013078 3.477572 1.094931 2.136650 2.136986 2.768550 2.696552 2.721716 3.973116 3.992426 4.941087 4.748574 4.929918 5.971193 2.536651 3.094249 3.702685 4.337990 3.810290 0.000000 8.618377 3.486782 4.096995 4.852075 6.265521 3.502108 4.107885 4.146812 2.180599 2.884634 1.091566 2.683208 4.238714 4.646409 5.422217 6.029764 6.653946 5.130624 6.891332 6.053369 4.347448 3.738103 5.111671 5.165359 3.799563 2.412810 0.000000 8.933483 3.910581 5.431543 6.062360 7.584584 2.751111 2.743077 3.023739 2.175397 3.515934 1.091836 4.000800 4.720075 5.171544 5.767333 6.471475 6.964031 6.482961 7.248520 7.295622 3.790461 2.138880 3.760678 4.106103 2.686507 2.543156 1.752957 0.000000 8.756296 2.636175 4.457097 4.764715 6.611924 2.943911 3.532815 2.994691 2.187367 2.785256 1.091563 3.213143 4.251089 5.098799 5.092815 6.441737 6.439973 5.697979 6.999504 6.068026 3.889086 3.378016 4.609546 3.916453 2.352640 3.057031 1.768162 1.767585 0.000000 6.702761 3.370179 2.064865 3.322920 3.927306 4.176168 5.357893 5.356515 2.744899 2.192288 3.175028 1.088566 2.834657 2.869488 4.097061 4.133184 5.072119 2.648602 5.067881 4.153063 4.429093 5.411091 6.135381 6.137895 5.400066 2.519181 2.682041 4.064760 3.725545 0.000000 7.787469 2.593208 2.072968 2.709904 4.229116 4.245055 5.399977 4.994156 2.855686 2.177422 2.679082 1.087896 3.453429 4.107369 4.433248 5.418086 5.673361 3.268487 6.067176 3.897051 4.736640 5.415150 6.349845 5.767216 4.715689 3.245921 2.236575 3.731142 2.704970 1.774120 0.000000 6.773154 0.971488 2.542458 2.091736 4.080944 3.833111 5.208408 4.249243 3.247095 1.967586 3.738366 2.467182 2.731449 4.037122 2.842403 5.067757 4.171942 3.703403 5.102445 3.222559 3.963649 5.684770 6.000129 4.559085 4.147805 4.056927 4.061224 4.742388 3.339731 3.518913 2.620345 0.000000 4.864413 4.139947 3.530090 4.675956 4.696151 3.749168 4.867958 5.233693 2.963639 2.748995 4.172173 2.934315 2.161040 1.083552 3.390773 2.131602 3.868307 3.560262 3.370511 5.197868 3.494877 5.177968 5.262828 5.829802 5.732542 2.254574 4.138174 4.763030 4.939029 2.382482 3.902579 4.494810 0.000000 4.870446 2.401911 3.725237 3.477368 4.491107 3.797761 5.200911 4.372378 3.892838 2.761842 5.036266 3.841508 2.150490 3.387575 1.081728 3.868593 2.137932 4.305520 3.372423 3.966096 3.277817 6.018307 5.613610 4.270381 4.797370 4.473435 5.571859 5.852837 4.921704 4.579223 4.494816 2.344484 4.294692 0.000000 2.872612 5.855615 5.095983 6.024609 5.312700 5.395674 6.436979 6.823475 5.113023 4.700261 6.499092 5.042504 3.414277 2.153828 3.869477 1.082541 3.403589 4.604005 2.154452 6.078630 4.695466 6.969618 6.478889 7.120913 7.549813 4.494835 6.577427 7.031451 7.193377 4.624481 6.108293 6.058583 2.456783 4.951121 0.000000 2.873629 4.792450 5.232423 5.148277 5.125869 5.439034 6.702981 6.197816 5.709819 4.712873 7.092783 5.621933 3.410986 3.867636 2.156335 3.404289 1.082697 5.198410 2.152013 5.060358 4.545486 7.625357 6.777906 5.922776 6.876615 5.934492 7.568864 7.819937 7.189255 6.059233 6.506228 4.693197 4.950983 2.465090 4.297580 0.000000 5.727361 4.789521 2.127847 3.234598 2.155010 6.059934 7.409402 7.315445 4.904939 3.827502 5.640230 2.857544 3.526975 3.201776 4.287035 3.750859 4.718515 1.077998 4.469953 3.157990 5.916881 7.667391 8.015547 7.875156 7.508233 4.624448 5.209957 6.562195 6.052542 2.543737 3.674355 4.502220 3.118621 4.930372 4.070189 5.578222 0.000000 7.000726 4.675508 3.140967 2.102112 2.152963 7.284478 8.762501 7.930777 6.504492 4.961162 7.053495 4.477371 4.892993 5.657373 4.596740 6.111439 5.135166 3.143918 5.861899 1.078797 7.122948 9.250424 9.449856 8.126228 7.901138 6.926098 6.952466 8.136845 6.790432 5.204160 4.783564 3.753569 6.198928 4.364757 6.914472 5.325561 4.171666 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3667038 0.2599889 0.1751826 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= 1.12D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 7.36D-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= 573 573 573 573 573 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1282.37681354001 -1282.37681354 1 1.277676848300e+03 -6.442630104770e+03 2.164050611931e+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. PT434.800S Sat Jul 3 23:32:15 2021 GINC-CIBELES16 PAULAPLA 03-Jul-2021 0 Wavefunction cyproconazole_RR CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1282.3768135 RMSD=3.997e-09 Dipole=-1.3417391,-0.1939424,1.6792032 Quadrupole=-7.7420805,-5.8764977,13.6185782,-4.1129057,-7.1395099,0.6478234 PG=C01 [X(C15H18Cl1N3O1)] 0 4.4582931011 -1.419691245 0.218075089 0 -1.8940151324 0.2920951347 -1.3216890527 0 -0.6234368268 2.4523481755 0.3073089963 0 -0.6569428122 2.9001330435 -0.9816030515 0 1.2273768208 3.6013614886 0.0463924054 0 -2.1700960923 -2.2991283775 -0.0648283713 0 -3.0533409766 -3.4937636922 0.1993062629 0 -3.1224171435 -2.77797798 -1.131870599 0 -2.3362071116 -0.9736413726 0.6793731421 0 -1.4354578762 0.1200111327 0.0255684007 0 -3.7935998875 -0.5141496872 0.8194056146 0 -1.5913999941 1.4684178775 0.7794728869 0 0.0437423511 -0.2946482327 0.0595867039 0 0.6840646721 -0.5192171783 1.2850858522 0 0.7902051252 -0.4213175272 -1.1122381296 0 2.0302859139 -0.8661970748 1.3436361055 0 2.141389871 -0.7667704609 -1.0751696098 0 0.5123701876 2.8644911223 0.8905266623 0 2.7446585114 -0.9850284385 0.1558455768 0 0.4708422227 3.5844537317 -1.0834532377 0 -1.1310213538 -2.5538573659 -0.2441982312 0 -3.8940195407 -3.3790647925 0.8738541162 0 -2.5799145631 -4.4683952011 0.2360226285 0 -2.7041156163 -3.266416994 -2.0046321945 0 -4.0069824154 -2.1846687992 -1.3304882272 0 -1.9388820888 -1.1234112275 1.6886186474 0 -3.8825340017 0.2987385512 1.5424688147 0 -4.4225580748 -1.3295776876 1.1821666782 0 -4.2011428971 -0.1691364547 -0.132636898 0 -1.4292004948 1.3385162618 1.8480204076 0 -2.5889872542 1.8701108679 0.6152174723 0 -1.5299170759 1.1255982736 -1.6630013831 0 0.1370695918 -0.4188445848 2.2150352154 0 0.321350616 -0.2534281982 -2.0725113235 0 2.5136913523 -1.0358452131 2.2972789187 0 2.7087373362 -0.8622230469 -1.9923603014 0 0.7672724707 2.6200711277 1.9090365612 0 0.7489840492 4.089641225 -1.9951694615 Gaussian 16 3-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 scrf=(smd,Solvent=Water) 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/water/CONF15 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF15 water 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 1718.5655439279 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 -0.0461316924 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.756693 0.000000 6.389416 2.989096 0.000000 6.801893 2.906522 1.364891 0.000000 5.973212 4.750366 2.194042 2.258131 0.000000 6.692457 2.893157 5.010706 5.492033 6.809624 0.000000 7.792739 4.241484 6.424356 6.929588 8.287866 1.508987 0.000000 7.818853 3.312152 5.972642 6.192099 7.810569 1.508241 1.512995 0.000000 6.824734 2.408708 3.848301 4.537058 5.833562 1.529165 2.663787 2.674764 0.000000 6.094591 1.433524 2.485669 3.057705 4.383027 2.529842 3.963218 3.547371 1.560412 0.000000 8.323181 2.973674 4.371760 4.973889 6.537980 2.569783 3.132189 3.063149 1.534515 2.567717 0.000000 6.727193 2.426972 1.458770 2.454467 3.610036 3.904118 5.205489 4.901951 2.555076 1.552704 2.963419 0.000000 4.558410 2.450937 2.837690 3.432443 4.071862 2.989063 4.454861 4.196554 2.551338 1.536598 3.917997 2.510046 0.000000 4.024198 3.754996 3.390547 4.316032 4.336902 3.624443 4.898474 5.043112 3.113749 2.547032 4.501818 3.063344 1.400818 0.000000 4.027574 2.785295 3.503063 3.625374 4.208977 3.658774 5.092438 4.567587 3.645461 2.557580 4.975051 3.580742 1.395143 2.401669 0.000000 2.732849 4.883210 4.373667 5.178144 4.720867 4.656208 5.835826 6.027718 4.418037 3.836833 5.858020 4.345724 2.433476 1.391451 2.786940 0.000000 2.732550 4.179290 4.462985 4.613632 4.601510 4.685917 6.003833 5.635232 4.813532 3.846017 6.235169 4.729639 2.431192 2.784939 1.395139 2.423397 0.000000 5.863166 4.159544 1.341664 2.207585 1.329201 5.896719 7.322533 7.009938 4.784375 3.474818 5.473724 2.527292 3.300036 3.410958 3.858082 4.053074 4.438888 0.000000 1.768996 5.033036 4.814828 5.287642 4.832090 5.092187 6.317629 6.268609 5.107779 4.325674 6.588692 5.020928 2.789415 2.395456 2.397018 1.391149 1.388153 4.510174 0.000000 6.529564 4.060657 2.100793 1.323090 1.359846 6.529065 8.010400 7.307147 5.635895 4.106857 6.213283 3.492985 4.066496 4.742948 4.018585 5.303859 4.660896 2.101587 5.252263 0.000000 5.721928 3.137290 5.062005 5.523996 6.597970 1.084775 2.185276 2.191769 2.191470 2.704631 3.518662 4.175949 2.564446 3.126181 2.998721 3.919602 3.820061 5.774672 4.200256 6.399155 0.000000 8.604087 4.722059 6.709923 7.304089 8.697111 2.240379 1.083933 2.231503 2.872397 4.359776 2.867192 5.367407 5.067803 5.413566 5.885133 6.452332 6.859223 7.641894 7.093588 8.448293 3.092760 0.000000 7.670155 5.055610 7.192328 7.712045 8.924819 2.228044 1.084153 2.241194 3.531184 4.733661 4.177251 6.043033 4.933039 5.229732 5.436391 5.954543 6.141007 7.985100 6.363281 8.711860 2.448542 1.822180 0.000000 7.723401 3.712908 6.509883 6.577526 8.174944 2.232412 2.242987 1.084095 3.549093 4.147180 4.091105 5.604288 4.543471 5.463435 4.593608 6.275868 5.530918 7.504383 6.289796 7.606797 2.466069 3.116768 2.545724 0.000000 8.639683 3.255621 5.969312 6.099155 7.922908 2.233640 2.227876 1.083476 2.880559 3.709876 2.730972 4.861277 4.681117 5.623245 5.115667 6.733344 6.314911 7.131022 7.016622 7.307169 3.096365 2.509675 3.115427 1.822666 0.000000 6.570702 3.326804 4.052711 4.996235 5.919931 2.123758 3.013078 3.477572 1.094931 2.136650 2.136986 2.768550 2.696552 2.721716 3.973116 3.992426 4.941087 4.748574 4.929918 5.971193 2.536651 3.094249 3.702685 4.337990 3.810290 0.000000 8.618377 3.486782 4.096995 4.852075 6.265521 3.502108 4.107885 4.146812 2.180599 2.884634 1.091566 2.683208 4.238714 4.646409 5.422217 6.029764 6.653946 5.130624 6.891332 6.053369 4.347448 3.738103 5.111671 5.165359 3.799563 2.412810 0.000000 8.933483 3.910581 5.431543 6.062360 7.584584 2.751111 2.743077 3.023739 2.175397 3.515934 1.091836 4.000800 4.720075 5.171544 5.767333 6.471475 6.964031 6.482961 7.248520 7.295622 3.790461 2.138880 3.760678 4.106103 2.686507 2.543156 1.752957 0.000000 8.756296 2.636175 4.457097 4.764715 6.611924 2.943911 3.532815 2.994691 2.187367 2.785256 1.091563 3.213143 4.251089 5.098799 5.092815 6.441737 6.439973 5.697979 6.999504 6.068026 3.889086 3.378016 4.609546 3.916453 2.352640 3.057031 1.768162 1.767585 0.000000 6.702761 3.370179 2.064865 3.322920 3.927306 4.176168 5.357893 5.356515 2.744899 2.192288 3.175028 1.088566 2.834657 2.869488 4.097061 4.133184 5.072119 2.648602 5.067881 4.153063 4.429093 5.411091 6.135381 6.137895 5.400066 2.519181 2.682041 4.064760 3.725545 0.000000 7.787469 2.593208 2.072968 2.709904 4.229116 4.245055 5.399977 4.994156 2.855686 2.177422 2.679082 1.087896 3.453429 4.107369 4.433248 5.418086 5.673361 3.268487 6.067176 3.897051 4.736640 5.415150 6.349845 5.767216 4.715689 3.245921 2.236575 3.731142 2.704970 1.774120 0.000000 6.773154 0.971488 2.542458 2.091736 4.080944 3.833111 5.208408 4.249243 3.247095 1.967586 3.738366 2.467182 2.731449 4.037122 2.842403 5.067757 4.171942 3.703403 5.102445 3.222559 3.963649 5.684770 6.000129 4.559085 4.147805 4.056927 4.061224 4.742388 3.339731 3.518913 2.620345 0.000000 4.864413 4.139947 3.530090 4.675956 4.696151 3.749168 4.867958 5.233693 2.963639 2.748995 4.172173 2.934315 2.161040 1.083552 3.390773 2.131602 3.868307 3.560262 3.370511 5.197868 3.494877 5.177968 5.262828 5.829802 5.732542 2.254574 4.138174 4.763030 4.939029 2.382482 3.902579 4.494810 0.000000 4.870446 2.401911 3.725237 3.477368 4.491107 3.797761 5.200911 4.372378 3.892838 2.761842 5.036266 3.841508 2.150490 3.387575 1.081728 3.868593 2.137932 4.305520 3.372423 3.966096 3.277817 6.018307 5.613610 4.270381 4.797370 4.473435 5.571859 5.852837 4.921704 4.579223 4.494816 2.344484 4.294692 0.000000 2.872612 5.855615 5.095983 6.024609 5.312700 5.395674 6.436979 6.823475 5.113023 4.700261 6.499092 5.042504 3.414277 2.153828 3.869477 1.082541 3.403589 4.604005 2.154452 6.078630 4.695466 6.969618 6.478889 7.120913 7.549813 4.494835 6.577427 7.031451 7.193377 4.624481 6.108293 6.058583 2.456783 4.951121 0.000000 2.873629 4.792450 5.232423 5.148277 5.125869 5.439034 6.702981 6.197816 5.709819 4.712873 7.092783 5.621933 3.410986 3.867636 2.156335 3.404289 1.082697 5.198410 2.152013 5.060358 4.545486 7.625357 6.777906 5.922776 6.876615 5.934492 7.568864 7.819937 7.189255 6.059233 6.506228 4.693197 4.950983 2.465090 4.297580 0.000000 5.727361 4.789521 2.127847 3.234598 2.155010 6.059934 7.409402 7.315445 4.904939 3.827502 5.640230 2.857544 3.526975 3.201776 4.287035 3.750859 4.718515 1.077998 4.469953 3.157990 5.916881 7.667391 8.015547 7.875156 7.508233 4.624448 5.209957 6.562195 6.052542 2.543737 3.674355 4.502220 3.118621 4.930372 4.070189 5.578222 0.000000 7.000726 4.675508 3.140967 2.102112 2.152963 7.284478 8.762501 7.930777 6.504492 4.961162 7.053495 4.477371 4.892993 5.657373 4.596740 6.111439 5.135166 3.143918 5.861899 1.078797 7.122948 9.250424 9.449856 8.126228 7.901138 6.926098 6.952466 8.136845 6.790432 5.204160 4.783564 3.753569 6.198928 4.364757 6.914472 5.325561 4.171666 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3667038 0.2599889 0.1751826 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= 1.12D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 7.36D-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= 573 573 573 573 573 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1282.37681354001 -1282.37681354 1 1.277676848300e+03 -6.442630104770e+03 2.164050611931e+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 5.1260 241.87 0.0036 0.000 76 78 -0.26971 76 79 -0.25884 77 78 0.44010 77 79 -0.38746 -1282.18843560 2 Singlet-A 5.6099 221.01 0.1744 0.000 76 78 0.20697 76 79 -0.15952 77 78 0.45238 77 79 0.45872 3 Singlet-A 5.7203 216.74 0.0144 0.000 77 80 0.70245 4 Singlet-A 5.9275 209.17 0.0000 0.000 77 81 0.52167 77 82 -0.41806 77 83 0.17349 5 Singlet-A 5.9638 207.89 0.0187 0.000 74 78 -0.20816 75 78 0.57839 76 78 0.31971 6 Singlet-A 6.0620 204.53 0.0151 0.000 74 78 -0.32347 74 79 -0.19638 75 78 -0.16269 75 79 0.45273 76 79 0.30503 77 78 0.10458 7 Singlet-A 6.0769 204.03 0.0074 0.000 72 78 -0.11564 74 78 0.56357 75 78 0.13963 75 79 0.31438 76 78 0.11625 76 79 0.13087 8 Singlet-A 6.1703 200.94 0.0171 0.000 72 79 -0.13350 74 79 0.62296 75 79 0.13388 76 79 0.10859 76 80 -0.15528 9 Singlet-A 6.1881 200.36 0.0016 0.000 77 81 0.41437 77 82 0.55167 10 Singlet-A 6.2038 199.85 0.0067 0.000 74 79 0.14950 75 79 0.20638 75 80 -0.10465 76 80 0.62731 PT19092S Sat Jul 3 23:52:14 2021 GINC-CIBELES16 PAULAPLA 03-Jul-2021 0 Electronic spectrum cyproconazole_RR CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1282.3768135 RMSD=2.817e-09 PG=C01 [X(C15H18Cl1N3O1)] 0 4.4582931011 -1.419691245 0.218075089 0 -1.8940151324 0.2920951347 -1.3216890527 0 -0.6234368268 2.4523481755 0.3073089963 0 -0.6569428122 2.9001330435 -0.9816030515 0 1.2273768208 3.6013614886 0.0463924054 0 -2.1700960923 -2.2991283775 -0.0648283713 0 -3.0533409766 -3.4937636922 0.1993062629 0 -3.1224171435 -2.77797798 -1.131870599 0 -2.3362071116 -0.9736413726 0.6793731421 0 -1.4354578762 0.1200111327 0.0255684007 0 -3.7935998875 -0.5141496872 0.8194056146 0 -1.5913999941 1.4684178775 0.7794728869 0 0.0437423511 -0.2946482327 0.0595867039 0 0.6840646721 -0.5192171783 1.2850858522 0 0.7902051252 -0.4213175272 -1.1122381296 0 2.0302859139 -0.8661970748 1.3436361055 0 2.141389871 -0.7667704609 -1.0751696098 0 0.5123701876 2.8644911223 0.8905266623 0 2.7446585114 -0.9850284385 0.1558455768 0 0.4708422227 3.5844537317 -1.0834532377 0 -1.1310213538 -2.5538573659 -0.2441982312 0 -3.8940195407 -3.3790647925 0.8738541162 0 -2.5799145631 -4.4683952011 0.2360226285 0 -2.7041156163 -3.266416994 -2.0046321945 0 -4.0069824154 -2.1846687992 -1.3304882272 0 -1.9388820888 -1.1234112275 1.6886186474 0 -3.8825340017 0.2987385512 1.5424688147 0 -4.4225580748 -1.3295776876 1.1821666782 0 -4.2011428971 -0.1691364547 -0.132636898 0 -1.4292004948 1.3385162618 1.8480204076 0 -2.5889872542 1.8701108679 0.6152174723 0 -1.5299170759 1.1255982736 -1.6630013831 0 0.1370695918 -0.4188445848 2.2150352154 0 0.321350616 -0.2534281982 -2.0725113235 0 2.5136913523 -1.0358452131 2.2972789187 0 2.7087373362 -0.8622230469 -1.9923603014 0 0.7672724707 2.6200711277 1.9090365612 0 0.7489840492 4.089641225 -1.9951694615 Gaussian 16 3-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 scrf=(smd,Solvent=Water) 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/water/CONF15 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point cyproconazole_RR CONF15 water 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 1718.5655439279 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 -0.0461316924 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.756693 0.000000 6.389416 2.989096 0.000000 6.801893 2.906522 1.364891 0.000000 5.973212 4.750366 2.194042 2.258131 0.000000 6.692457 2.893157 5.010706 5.492033 6.809624 0.000000 7.792739 4.241484 6.424356 6.929588 8.287866 1.508987 0.000000 7.818853 3.312152 5.972642 6.192099 7.810569 1.508241 1.512995 0.000000 6.824734 2.408708 3.848301 4.537058 5.833562 1.529165 2.663787 2.674764 0.000000 6.094591 1.433524 2.485669 3.057705 4.383027 2.529842 3.963218 3.547371 1.560412 0.000000 8.323181 2.973674 4.371760 4.973889 6.537980 2.569783 3.132189 3.063149 1.534515 2.567717 0.000000 6.727193 2.426972 1.458770 2.454467 3.610036 3.904118 5.205489 4.901951 2.555076 1.552704 2.963419 0.000000 4.558410 2.450937 2.837690 3.432443 4.071862 2.989063 4.454861 4.196554 2.551338 1.536598 3.917997 2.510046 0.000000 4.024198 3.754996 3.390547 4.316032 4.336902 3.624443 4.898474 5.043112 3.113749 2.547032 4.501818 3.063344 1.400818 0.000000 4.027574 2.785295 3.503063 3.625374 4.208977 3.658774 5.092438 4.567587 3.645461 2.557580 4.975051 3.580742 1.395143 2.401669 0.000000 2.732849 4.883210 4.373667 5.178144 4.720867 4.656208 5.835826 6.027718 4.418037 3.836833 5.858020 4.345724 2.433476 1.391451 2.786940 0.000000 2.732550 4.179290 4.462985 4.613632 4.601510 4.685917 6.003833 5.635232 4.813532 3.846017 6.235169 4.729639 2.431192 2.784939 1.395139 2.423397 0.000000 5.863166 4.159544 1.341664 2.207585 1.329201 5.896719 7.322533 7.009938 4.784375 3.474818 5.473724 2.527292 3.300036 3.410958 3.858082 4.053074 4.438888 0.000000 1.768996 5.033036 4.814828 5.287642 4.832090 5.092187 6.317629 6.268609 5.107779 4.325674 6.588692 5.020928 2.789415 2.395456 2.397018 1.391149 1.388153 4.510174 0.000000 6.529564 4.060657 2.100793 1.323090 1.359846 6.529065 8.010400 7.307147 5.635895 4.106857 6.213283 3.492985 4.066496 4.742948 4.018585 5.303859 4.660896 2.101587 5.252263 0.000000 5.721928 3.137290 5.062005 5.523996 6.597970 1.084775 2.185276 2.191769 2.191470 2.704631 3.518662 4.175949 2.564446 3.126181 2.998721 3.919602 3.820061 5.774672 4.200256 6.399155 0.000000 8.604087 4.722059 6.709923 7.304089 8.697111 2.240379 1.083933 2.231503 2.872397 4.359776 2.867192 5.367407 5.067803 5.413566 5.885133 6.452332 6.859223 7.641894 7.093588 8.448293 3.092760 0.000000 7.670155 5.055610 7.192328 7.712045 8.924819 2.228044 1.084153 2.241194 3.531184 4.733661 4.177251 6.043033 4.933039 5.229732 5.436391 5.954543 6.141007 7.985100 6.363281 8.711860 2.448542 1.822180 0.000000 7.723401 3.712908 6.509883 6.577526 8.174944 2.232412 2.242987 1.084095 3.549093 4.147180 4.091105 5.604288 4.543471 5.463435 4.593608 6.275868 5.530918 7.504383 6.289796 7.606797 2.466069 3.116768 2.545724 0.000000 8.639683 3.255621 5.969312 6.099155 7.922908 2.233640 2.227876 1.083476 2.880559 3.709876 2.730972 4.861277 4.681117 5.623245 5.115667 6.733344 6.314911 7.131022 7.016622 7.307169 3.096365 2.509675 3.115427 1.822666 0.000000 6.570702 3.326804 4.052711 4.996235 5.919931 2.123758 3.013078 3.477572 1.094931 2.136650 2.136986 2.768550 2.696552 2.721716 3.973116 3.992426 4.941087 4.748574 4.929918 5.971193 2.536651 3.094249 3.702685 4.337990 3.810290 0.000000 8.618377 3.486782 4.096995 4.852075 6.265521 3.502108 4.107885 4.146812 2.180599 2.884634 1.091566 2.683208 4.238714 4.646409 5.422217 6.029764 6.653946 5.130624 6.891332 6.053369 4.347448 3.738103 5.111671 5.165359 3.799563 2.412810 0.000000 8.933483 3.910581 5.431543 6.062360 7.584584 2.751111 2.743077 3.023739 2.175397 3.515934 1.091836 4.000800 4.720075 5.171544 5.767333 6.471475 6.964031 6.482961 7.248520 7.295622 3.790461 2.138880 3.760678 4.106103 2.686507 2.543156 1.752957 0.000000 8.756296 2.636175 4.457097 4.764715 6.611924 2.943911 3.532815 2.994691 2.187367 2.785256 1.091563 3.213143 4.251089 5.098799 5.092815 6.441737 6.439973 5.697979 6.999504 6.068026 3.889086 3.378016 4.609546 3.916453 2.352640 3.057031 1.768162 1.767585 0.000000 6.702761 3.370179 2.064865 3.322920 3.927306 4.176168 5.357893 5.356515 2.744899 2.192288 3.175028 1.088566 2.834657 2.869488 4.097061 4.133184 5.072119 2.648602 5.067881 4.153063 4.429093 5.411091 6.135381 6.137895 5.400066 2.519181 2.682041 4.064760 3.725545 0.000000 7.787469 2.593208 2.072968 2.709904 4.229116 4.245055 5.399977 4.994156 2.855686 2.177422 2.679082 1.087896 3.453429 4.107369 4.433248 5.418086 5.673361 3.268487 6.067176 3.897051 4.736640 5.415150 6.349845 5.767216 4.715689 3.245921 2.236575 3.731142 2.704970 1.774120 0.000000 6.773154 0.971488 2.542458 2.091736 4.080944 3.833111 5.208408 4.249243 3.247095 1.967586 3.738366 2.467182 2.731449 4.037122 2.842403 5.067757 4.171942 3.703403 5.102445 3.222559 3.963649 5.684770 6.000129 4.559085 4.147805 4.056927 4.061224 4.742388 3.339731 3.518913 2.620345 0.000000 4.864413 4.139947 3.530090 4.675956 4.696151 3.749168 4.867958 5.233693 2.963639 2.748995 4.172173 2.934315 2.161040 1.083552 3.390773 2.131602 3.868307 3.560262 3.370511 5.197868 3.494877 5.177968 5.262828 5.829802 5.732542 2.254574 4.138174 4.763030 4.939029 2.382482 3.902579 4.494810 0.000000 4.870446 2.401911 3.725237 3.477368 4.491107 3.797761 5.200911 4.372378 3.892838 2.761842 5.036266 3.841508 2.150490 3.387575 1.081728 3.868593 2.137932 4.305520 3.372423 3.966096 3.277817 6.018307 5.613610 4.270381 4.797370 4.473435 5.571859 5.852837 4.921704 4.579223 4.494816 2.344484 4.294692 0.000000 2.872612 5.855615 5.095983 6.024609 5.312700 5.395674 6.436979 6.823475 5.113023 4.700261 6.499092 5.042504 3.414277 2.153828 3.869477 1.082541 3.403589 4.604005 2.154452 6.078630 4.695466 6.969618 6.478889 7.120913 7.549813 4.494835 6.577427 7.031451 7.193377 4.624481 6.108293 6.058583 2.456783 4.951121 0.000000 2.873629 4.792450 5.232423 5.148277 5.125869 5.439034 6.702981 6.197816 5.709819 4.712873 7.092783 5.621933 3.410986 3.867636 2.156335 3.404289 1.082697 5.198410 2.152013 5.060358 4.545486 7.625357 6.777906 5.922776 6.876615 5.934492 7.568864 7.819937 7.189255 6.059233 6.506228 4.693197 4.950983 2.465090 4.297580 0.000000 5.727361 4.789521 2.127847 3.234598 2.155010 6.059934 7.409402 7.315445 4.904939 3.827502 5.640230 2.857544 3.526975 3.201776 4.287035 3.750859 4.718515 1.077998 4.469953 3.157990 5.916881 7.667391 8.015547 7.875156 7.508233 4.624448 5.209957 6.562195 6.052542 2.543737 3.674355 4.502220 3.118621 4.930372 4.070189 5.578222 0.000000 7.000726 4.675508 3.140967 2.102112 2.152963 7.284478 8.762501 7.930777 6.504492 4.961162 7.053495 4.477371 4.892993 5.657373 4.596740 6.111439 5.135166 3.143918 5.861899 1.078797 7.122948 9.250424 9.449856 8.126228 7.901138 6.926098 6.952466 8.136845 6.790432 5.204160 4.783564 3.753569 6.198928 4.364757 6.914472 5.325561 4.171666 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3667038 0.2599889 0.1751826 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= 7.01D-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= 1061 1061 1061 1061 1061 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1282.38201407961 -1282.43563649738 -0.053622417772 -1282.43561392772 0.000022569662 -1282.43591688705 -0.000302959332 -1282.43594172485 -0.000024837805 -1282.43594495903 -0.000003234175 -1282.43594531547 -0.000000356437 -1282.43594533800 -0.000000022530 -1282.43594534140 -0.000000003410 -1282.43594534145 -0.000000000047 -1282.43594534176 -0.000000000309 -1282.43594534171 0.000000000051 -1282.43594534 12 1.277413760023e+03 -6.442711997470e+03 2.164336461106e+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. PT18144.900S Sun Jul 4 00:11:12 2021 GINC-CIBELES16 PAULAPLA 04-Jul-2021 0 Single Point cyproconazole_RRCONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1282.4359453 RMSD=4.849e-09 Dipole=-1.3581859,-0.1941264,1.6462044 Quadrupole=-7.7619286,-5.6859484,13.447877,-3.9593564,-6.9439097,0.679686 PG=C01 [X(C15H18Cl1N3O1)] 0 4.4582931011 -1.419691245 0.218075089 0 -1.8940151324 0.2920951347 -1.3216890527 0 -0.6234368268 2.4523481755 0.3073089963 0 -0.6569428122 2.9001330435 -0.9816030515 0 1.2273768208 3.6013614886 0.0463924054 0 -2.1700960923 -2.2991283775 -0.0648283713 0 -3.0533409766 -3.4937636922 0.1993062629 0 -3.1224171435 -2.77797798 -1.131870599 0 -2.3362071116 -0.9736413726 0.6793731421 0 -1.4354578762 0.1200111327 0.0255684007 0 -3.7935998875 -0.5141496872 0.8194056146 0 -1.5913999941 1.4684178775 0.7794728869 0 0.0437423511 -0.2946482327 0.0595867039 0 0.6840646721 -0.5192171783 1.2850858522 0 0.7902051252 -0.4213175272 -1.1122381296 0 2.0302859139 -0.8661970748 1.3436361055 0 2.141389871 -0.7667704609 -1.0751696098 0 0.5123701876 2.8644911223 0.8905266623 0 2.7446585114 -0.9850284385 0.1558455768 0 0.4708422227 3.5844537317 -1.0834532377 0 -1.1310213538 -2.5538573659 -0.2441982312 0 -3.8940195407 -3.3790647925 0.8738541162 0 -2.5799145631 -4.4683952011 0.2360226285 0 -2.7041156163 -3.266416994 -2.0046321945 0 -4.0069824154 -2.1846687992 -1.3304882272 0 -1.9388820888 -1.1234112275 1.6886186474 0 -3.8825340017 0.2987385512 1.5424688147 0 -4.4225580748 -1.3295776876 1.1821666782 0 -4.2011428971 -0.1691364547 -0.132636898 0 -1.4292004948 1.3385162618 1.8480204076 0 -2.5889872542 1.8701108679 0.6152174723 0 -1.5299170759 1.1255982736 -1.6630013831 0 0.1370695918 -0.4188445848 2.2150352154 0 0.321350616 -0.2534281982 -2.0725113235 0 2.5136913523 -1.0358452131 2.2972789187 0 2.7087373362 -0.8622230469 -1.9923603014 0 0.7672724707 2.6200711277 1.9090365612 0 0.7489840492 4.089641225 -1.9951694615