Gaussian 16 GINC-BELVIS17 PAULAPLA Optimization triticonazole_Z CONF9 water EM64L-G16RevC.01 15-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 84 84 612 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C17H20ClN3O)] C1[X(C17H20ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 297.6543999999998 0 1 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2609376/Gau-26945.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2609376/" chk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/water/CONF9/opt- #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 triticonazole_Z CONF9 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 39 40 41 42 35 16 14 14 14 12 12 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 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 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 7 35 4 11 16 19 16 19 7 8 12 13 9 11 10 23 24 10 14 25 26 27 28 29 30 31 32 33 34 15 36 17 18 37 20 38 21 39 40 22 41 22 42 1.732 1.4051 0.9643 1.3353 1.4431 1.3324 1.3069 1.3122 1.3453 1.5553 1.5343 1.5308 1.5223 1.5167 1.5404 1.5384 1.0906 1.0923 1.5028 1.336 1.0928 1.0927 1.0873 1.0902 1.0911 1.0915 1.0927 1.0918 1.0916 1.091 1.4608 1.0864 1.4002 1.3989 1.0775 1.3837 1.0831 1.3855 1.0788 1.0787 1.386 1.0814 1.3855 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 4 4 11 3 16 7 7 7 8 8 12 2 2 2 6 6 9 6 6 6 10 10 23 7 7 10 8 8 8 9 9 25 3 3 3 7 7 27 6 6 6 29 29 30 6 6 6 32 32 33 9 9 15 14 14 17 3 3 5 15 15 20 15 15 21 4 4 5 17 17 22 18 18 22 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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123.0574 118.9929 120.1902 120.8164 119.5825 119.7909 120.6245 119.6833 119.6098 120.7043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 35 35 35 11 16 4 4 4 16 16 16 4 4 11 11 3 3 19 19 16 16 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 12 12 12 2 2 6 6 11 11 2 2 2 6 6 6 9 9 9 6 6 6 23 23 23 24 24 24 7 7 7 14 14 14 7 7 10 10 9 9 36 36 14 14 18 18 14 14 17 17 15 15 38 38 15 15 39 39 17 17 41 41 18 18 42 42 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 7 7 7 4 4 11 11 11 11 11 11 16 16 16 16 19 19 16 16 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 9 11 19 19 7 27 28 7 27 28 5 37 5 37 5 40 3 37 4 40 2 9 11 2 9 11 2 9 11 10 23 24 10 23 24 10 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 14 10 14 10 14 3 27 28 3 27 28 3 27 28 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 15 36 15 36 17 18 17 18 20 38 20 38 21 39 21 39 22 41 22 41 22 42 22 42 1 21 1 21 1 20 1 20 -70.661 47.457 167.7255 172.417 0.8396 -97.2618 25.4085 141.071 72.5864 -164.7433 -49.0808 -1.087 -179.6706 -171.8852 9.5312 -0.3545 179.1994 0.7967 179.3279 -0.2656 -179.8115 164.0605 39.4323 -77.4772 48.1026 -76.5257 166.5648 -74.1139 161.2579 44.3483 -34.9223 -157.3069 84.6116 80.8814 -41.5032 -159.5847 -157.5867 80.0287 -38.0528 172.7638 -68.6464 53.3779 61.9329 -179.4774 -57.4531 -61.9592 56.6305 178.6548 59.2192 178.2227 -62.4372 174.7176 -66.2789 53.0612 -63.3096 55.6938 175.034 -154.7759 23.1377 -30.24 147.6735 87.484 -94.6024 -72.7405 167.4078 48.2497 163.3157 43.464 -75.6941 50.7206 -69.1311 171.7108 16.9245 -103.1781 138.333 138.909 18.8063 -99.6826 -102.6513 137.2461 18.7572 8.6188 129.3832 -112.295 -169.0785 -48.3141 70.0077 178.8233 -0.8194 -3.757 176.6002 169.7774 -11.852 -10.5688 167.8018 178.98 -0.7911 0.4843 -179.2867 -178.8108 -0.3494 -0.435 178.0264 -0.2113 -179.9856 179.5613 -0.213 0.118 179.5912 -178.3945 1.0787 -179.5377 -0.1274 0.2351 179.6455 179.5839 0.1731 0.1151 -179.2957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 634 A 612 A 969 634 1956.9144920144 42 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= 612 RedAO= T EigKep= 1.17D-06 NBF= 612 NBsUse= 608 1.00D-06 EigRej= 7.68D-07 NBFU= 608 Berny optimization. local minimum Step number 24 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00364 0.00441 0.00471 0.00525 0.00806 0.00888 0.01200 0.01265 0.01772 0.01800 0.01961 0.02089 0.02150 0.02211 0.02222 0.02273 0.02286 0.02301 0.02388 0.02664 0.02675 0.02827 0.03238 0.03325 0.04343 0.04422 0.04953 0.05074 0.05166 0.05387 0.05408 0.05504 0.05677 0.05729 0.05775 0.06171 0.06869 0.06951 0.07115 0.07260 0.07669 0.08559 0.08901 0.09790 0.10353 0.11326 0.13093 0.15002 0.15563 0.15804 0.15871 0.15949 0.15972 0.16002 0.16005 0.16013 0.16025 0.16036 0.16056 0.16088 0.16183 0.16472 0.17833 0.20317 0.20544 0.22036 0.23059 0.23351 0.23628 0.24032 0.24902 0.24995 0.25402 0.26817 0.27287 0.28197 0.28316 0.29305 0.29873 0.30477 0.31541 0.31887 0.34431 0.34501 0.34525 0.34600 0.34613 0.34627 0.34687 0.34725 0.34749 0.34771 0.34996 0.35126 0.35191 0.35653 0.35776 0.35818 0.35905 0.36169 0.36345 0.36925 0.38187 0.41042 0.42029 0.42630 0.43041 0.46407 0.47660 0.48194 0.49354 0.51150 0.53313 0.54614 0.54831 0.57989 0.60187 0.63731 0.86861 -1.76616034e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3.34106 2.70458 1.82490 2.57476 2.75461 2.53712 2.49698 2.51120 2.57358 2.96884 2.91728 2.91098 2.89255 2.88911 2.92715 2.91956 2.06333 2.06582 2.85631 2.53594 2.06804 2.06695 2.05297 2.05865 2.06568 2.06568 2.06729 2.06797 2.06741 2.06432 2.76911 2.05420 2.66285 2.66153 2.03555 2.62696 2.04952 2.63055 2.03910 2.03863 2.62850 2.04598 2.62797 2.04618 1.89852 2.12234 1.90919 2.24289 1.79321 1.79048 1.77195 1.90640 1.99269 1.91776 1.97075 1.90053 1.98655 1.99064 1.81647 1.80064 1.93659 1.93677 1.84334 1.94491 1.91879 1.96192 1.92427 1.87126 1.89372 2.12023 2.26907 1.84221 1.93998 1.95297 1.91616 1.95231 1.86150 1.96877 1.86492 1.88487 1.94230 1.90048 1.90061 1.90965 1.94088 1.96030 1.88279 1.88224 1.88546 1.93759 1.91515 1.96105 1.88014 1.89168 1.87542 2.27838 2.02671 1.97799 2.04958 2.18522 2.04833 1.92835 2.14380 2.21093 2.12945 2.08006 2.07367 2.11751 2.10946 2.05621 2.00342 2.12552 2.15423 2.07221 2.10503 2.10595 2.08291 2.09802 2.10224 2.08373 2.08350 2.11595 -1.26464 0.79523 2.90814 3.02404 0.01304 -1.71698 0.42284 2.46510 1.26699 -2.87638 -0.83412 -0.01673 3.13956 -3.01611 0.14018 -0.00550 3.12943 0.01237 3.13857 -0.00406 -3.13887 2.83142 0.66514 -1.40994 0.80651 -1.35978 2.84833 -1.32577 2.79113 0.71605 -0.64382 -2.77911 1.43189 1.37274 -0.76255 -2.83474 -2.78497 1.36294 -0.70925 3.01190 -1.19317 0.92225 1.08232 -3.12275 -1.00733 -1.08452 0.99359 3.10901 1.00633 3.08263 -1.11529 3.01886 -1.18803 0.89725 -1.12916 0.94714 3.03241 -2.61791 0.50594 -0.45432 2.66954 1.62064 -1.53869 -1.22912 2.95819 0.86303 2.91055 0.81466 -1.28049 0.91942 -1.17646 3.01156 0.37587 -1.70067 2.50336 2.50022 0.42368 -1.65548 -1.69620 2.51045 0.43129 0.05597 2.14828 -2.07194 -3.06587 -0.97356 1.08940 3.11874 -0.00698 -0.04482 3.11266 3.13489 -0.01885 -0.02223 3.10721 3.13353 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-0.00006 -0.00007 -0.00007 -0.00005 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 0.00003 0.00004 0.00003 0.00006 0.00006 0.00006 0.00005 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -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 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 3.34105 2.70458 1.82490 2.57476 2.75460 2.53712 2.49698 2.51120 2.57358 2.96884 2.91728 2.91098 2.89255 2.88911 2.92713 2.91957 2.06333 2.06582 2.85631 2.53595 2.06803 2.06695 2.05297 2.05865 2.06568 2.06569 2.06729 2.06797 2.06741 2.06433 2.76911 2.05420 2.66285 2.66153 2.03555 2.62695 2.04952 2.63055 2.03910 2.03862 2.62850 2.04598 2.62797 2.04619 1.89852 2.12234 1.90920 2.24289 1.79320 1.79048 1.77196 1.90640 1.99268 1.91777 1.97075 1.90054 1.98655 1.99065 1.81647 1.80065 1.93657 1.93677 1.84335 1.94491 1.91879 1.96191 1.92426 1.87125 1.89372 2.12024 2.26906 1.84222 1.93998 1.95297 1.91616 1.95230 1.86150 1.96876 1.86492 1.88487 1.94229 1.90048 1.90061 1.90965 1.94088 1.96030 1.88279 1.88224 1.88546 1.93759 1.91515 1.96105 1.88014 1.89168 1.87542 2.27840 2.02671 1.97799 2.04958 2.18523 2.04832 1.92834 2.14380 2.21094 2.12945 2.08006 2.07367 2.11751 2.10946 2.05621 2.00342 2.12552 2.15423 2.07221 2.10502 2.10595 2.08292 2.09802 2.10225 2.08373 2.08351 2.11595 -1.26455 0.79534 2.90826 3.02406 0.01301 -1.71705 0.42275 2.46502 1.26698 -2.87640 -0.83413 -0.01672 3.13958 -3.01616 0.14014 -0.00545 3.12942 0.01240 3.13859 -0.00412 -3.13887 2.83139 0.66510 -1.40999 0.80646 -1.35983 2.84827 -1.32581 2.79108 0.71600 -0.64376 -2.77905 1.43195 1.37281 -0.76248 -2.83466 -2.78489 1.36300 -0.70918 3.01193 -1.19314 0.92228 1.08234 -3.12274 -1.00732 -1.08451 0.99360 3.10902 1.00634 3.08264 -1.11527 3.01888 -1.18801 0.89727 -1.12914 0.94716 3.03244 -2.61792 0.50592 -0.45431 2.66952 1.62063 -1.53872 -1.22912 2.95818 0.86302 2.91055 0.81467 -1.28049 0.91942 -1.17646 3.01156 0.37582 -1.70074 2.50329 2.50017 0.42361 -1.65555 -1.69626 2.51037 0.43122 0.05600 2.14832 -2.07191 -3.06582 -0.97350 1.08946 3.11879 -0.00695 -0.04480 3.11265 3.13487 -0.01885 -0.02223 3.10724 3.13354 -0.00612 0.00310 -3.13655 -3.13368 0.00388 -0.00420 3.13335 -0.00037 -3.14105 3.13929 -0.00139 0.00259 3.14124 -3.13509 0.00356 -3.14069 -0.00140 -0.00001 3.13928 3.13960 0.00031 0.00096 -3.13833 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000380 0.000065 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.623398e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 7 35 4 11 16 19 16 19 7 8 12 13 9 11 10 23 24 10 14 25 26 27 28 29 30 31 32 33 34 15 36 17 18 37 20 38 21 39 40 22 41 22 42 1.768 1.4312 0.9657 1.3625 1.4577 1.3426 1.3213 1.3289 1.3619 1.571 1.5438 1.5404 1.5307 1.5288 1.549 1.545 1.0919 1.0932 1.5115 1.342 1.0944 1.0938 1.0864 1.0894 1.0931 1.0931 1.094 1.0943 1.094 1.0924 1.4653 1.087 1.4091 1.4084 1.0772 1.3901 1.0846 1.392 1.079 1.0788 1.3909 1.0827 1.3907 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 4 4 11 3 16 7 7 7 8 8 12 2 2 2 6 6 9 6 6 6 10 10 23 7 7 10 8 8 8 9 9 25 3 3 3 7 7 27 6 6 6 29 29 30 6 6 6 32 32 33 9 9 15 14 14 17 3 3 5 15 15 20 15 15 21 4 4 5 17 17 22 18 18 22 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 11 16 16 19 19 8 12 13 12 13 13 6 9 11 9 11 11 10 23 24 23 24 24 10 14 14 9 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 36 36 17 18 18 5 37 37 20 38 38 21 39 39 5 40 40 22 41 41 22 42 42 20 21 21 108.7772 121.6011 109.3884 128.5078 102.7433 102.587 101.5251 109.2287 114.1727 109.8798 112.9157 108.8925 113.821 114.0554 104.0762 103.1693 110.9583 110.9685 105.6157 111.4354 109.9386 112.4095 110.2525 107.2151 108.5021 121.4804 130.0079 105.5511 111.1528 111.8968 109.7876 111.8593 106.6559 112.8019 106.8522 107.9951 111.2854 108.8893 108.8967 109.415 111.204 112.3168 107.876 107.8446 108.0288 111.0157 109.7301 112.3601 107.724 108.3851 107.4538 130.5418 116.1222 113.3307 117.4324 125.2037 117.3604 110.486 122.8307 126.6772 122.0085 119.1789 118.8126 121.3243 120.863 117.8123 114.7874 121.7833 123.4281 118.729 120.6092 120.6618 119.3422 120.2078 120.4497 119.3888 119.3759 121.2352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 35 35 35 11 16 4 4 4 16 16 16 4 4 11 11 3 3 19 19 16 16 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 12 12 12 2 2 6 6 11 11 2 2 2 6 6 6 9 9 9 6 6 6 23 23 23 24 24 24 7 7 7 14 14 14 7 7 10 10 9 9 36 36 14 14 18 18 14 14 17 17 15 15 38 38 15 15 39 39 17 17 41 41 18 18 42 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 7 7 7 4 4 11 11 11 11 11 11 16 16 16 16 19 19 16 16 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 9 11 19 19 7 27 28 7 27 28 5 37 5 37 5 40 3 37 4 40 2 9 11 2 9 11 2 9 11 10 23 24 10 23 24 10 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 14 10 14 10 14 3 27 28 3 27 28 3 27 28 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 15 36 15 36 17 18 17 18 20 38 20 38 21 39 21 39 22 41 22 41 22 42 22 42 1 21 1 21 1 20 1 -72.4583 45.5634 166.6244 173.2649 0.7472 -98.3754 24.2267 141.2398 72.5933 -164.8045 -47.7915 -0.9584 179.8835 -172.8101 8.0317 -0.3154 179.3031 0.709 179.827 -0.2328 -179.8442 162.2286 38.1097 -80.7836 46.2094 -77.9096 163.1971 -75.9612 159.9199 41.0266 -36.8883 -159.2311 82.0412 78.6521 -43.6907 -162.4184 -159.5668 78.0905 -40.6372 172.5693 -68.3635 52.8409 62.0126 -178.9202 -57.7158 -62.1384 56.9287 178.1331 57.6582 176.6215 -63.9011 172.9678 -68.069 51.4085 -64.6963 54.2669 173.7443 -149.9953 28.9884 -26.0304 152.9533 92.8558 -88.1605 -70.4233 169.4915 49.4477 166.7621 46.6768 -73.3669 52.6789 -67.4063 172.5499 21.536 -97.4412 143.4319 143.2521 24.2749 -94.852 -97.1849 143.8379 24.711 3.2068 123.0874 -118.7133 -175.6617 -55.7811 62.4182 178.6905 -0.3997 -2.5677 178.3421 179.6159 -1.0801 -1.2738 178.0303 179.5379 -0.3511 0.1782 -179.7108 -179.546 0.2226 -0.2415 179.5271 -0.0214 -179.9689 179.868 -0.0795 0.1483 179.9794 -179.6271 0.204 -179.9482 -0.0805 -0.0007 179.867 179.8858 0.0181 0.0551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0520347891 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.778758 0.000000 8.423831 2.926700 0.000000 7.765243 4.039879 1.335307 0.000000 7.986856 4.226587 2.174611 2.243013 0.000000 9.198367 2.488948 3.818163 4.550709 5.775007 0.000000 8.411053 1.405110 2.477860 3.338289 4.269411 1.555343 0.000000 8.656738 3.685467 4.124999 4.417207 6.100336 1.534287 2.397179 0.000000 6.959878 2.457847 2.853951 3.159971 4.270271 2.399499 1.516727 2.420908 0.000000 7.132283 3.683696 3.794816 3.796831 5.416306 2.452420 2.445370 1.538440 1.502758 0.000000 9.036305 2.339672 1.443105 2.422087 3.575114 2.547097 1.540445 3.036071 2.497836 3.196909 0.000000 9.176461 2.871295 4.994498 5.752351 6.708801 1.530756 2.519288 2.505314 3.004989 3.113644 3.875112 0.000000 10.681813 3.191869 4.358153 5.238197 6.417179 1.522332 2.582153 2.546586 3.783577 3.805458 2.923791 2.483500 0.000000 5.987796 2.851980 3.164508 3.333755 3.860827 3.616618 2.496637 3.729218 1.335988 2.571559 3.341669 3.929191 4.979521 0.000000 4.529556 4.289869 4.278990 4.059364 4.531159 4.859231 3.904436 4.660015 2.530639 3.228919 4.653029 5.031015 6.294942 1.460761 0.000000 8.526127 3.088366 1.332448 2.180019 1.312187 4.706515 3.222682 5.249211 3.607781 4.819125 2.500174 5.663732 5.223649 3.492453 4.536733 0.000000 3.983067 4.967234 5.102364 4.936516 4.810015 5.988509 4.920567 5.974759 3.726650 4.595272 5.663630 5.998629 7.393747 2.448775 1.400198 5.013498 0.000000 3.988107 5.320658 4.980013 4.467408 5.395993 5.318839 4.629470 4.707253 3.122437 3.170575 5.273551 5.559475 6.770503 2.535748 1.398946 5.483735 2.391231 0.000000 7.491050 4.617277 2.059337 1.306878 1.345328 5.614839 4.236650 5.598910 3.964646 4.813271 3.444706 6.679701 6.342071 3.705126 4.195512 2.063390 4.731237 4.741406 0.000000 2.701590 6.345782 6.312561 5.959115 5.835344 7.226910 6.235490 7.051689 4.944823 5.588416 6.938625 7.188793 8.669446 3.740967 2.434811 6.225135 1.383658 2.777174 5.646774 0.000000 2.700147 6.627028 6.211632 5.571451 6.328310 6.677543 6.005452 6.006093 4.501290 4.479362 6.620474 6.823227 8.140105 3.795572 2.427766 6.610753 2.764152 1.385489 5.652704 2.408623 0.000000 1.732048 7.055539 6.783212 6.224027 6.514290 7.512527 6.684375 7.053462 5.246409 5.528913 7.340756 7.537841 8.987760 4.256062 2.797529 6.924359 2.386332 2.394645 6.048664 1.386001 1.385456 0.000000 9.020625 4.526052 5.215263 5.468488 7.171874 2.185144 3.357216 1.090573 3.294531 2.196584 4.099281 2.630749 2.981208 4.524989 5.302744 6.325414 6.609640 5.195354 6.647401 7.598325 6.395620 7.494472 0.000000 9.193602 4.190790 3.987883 4.166543 6.060666 2.172236 2.839106 1.092331 3.029884 2.175093 2.898633 3.435065 2.653228 4.333251 5.261741 5.239362 6.606284 5.225295 5.441779 7.668109 6.505888 7.613582 1.747346 0.000000 6.655126 4.303783 4.771681 4.731147 6.214243 3.076718 3.249863 2.190230 2.146144 1.092777 4.223151 3.244202 4.496996 2.867024 3.160401 5.686901 4.465858 2.895745 5.631642 5.308138 4.063426 5.131194 2.375748 2.999200 0.000000 6.920902 4.437681 3.796057 3.431877 5.312295 3.316141 3.144874 2.184275 2.162180 1.092705 3.447290 4.170607 4.491321 3.002246 3.387197 4.910927 4.783076 3.014113 4.466855 5.638144 4.227397 5.398894 2.810669 2.336229 1.749415 0.000000 9.219953 3.295778 2.041886 2.498276 4.190742 2.685975 2.188991 2.674338 2.834973 3.011664 1.087258 4.175916 2.947642 3.859786 5.014627 3.309489 6.172412 5.359922 3.734251 7.358988 6.685787 7.569929 3.700033 2.180840 4.097898 3.026573 0.000000 10.042399 2.493906 2.068183 3.221632 3.976386 2.912989 2.168182 3.712117 3.441481 4.154234 1.090248 4.178830 2.759956 4.238933 5.614543 2.759026 6.529589 6.323836 4.096662 7.844909 7.672421 8.337619 4.691439 3.514373 5.151196 4.476118 1.756058 0.000000 9.798145 3.926705 5.902767 6.594127 7.715254 2.158724 3.468954 2.752531 3.880987 3.622793 4.689682 1.091073 2.730512 4.871987 5.858416 6.666167 6.874039 6.209590 7.602422 7.988274 7.419491 8.218670 2.442012 3.629842 3.602918 4.628068 4.807486 4.948594 0.000000 9.738417 2.669189 5.248037 6.187474 6.827173 2.188594 2.852637 3.474127 3.611077 4.044568 4.168190 1.091495 2.723087 4.346101 5.534232 5.706845 6.325709 6.262693 7.007214 7.570034 7.516611 8.087542 3.678514 4.303506 4.221007 5.093550 4.670584 4.248418 1.753418 0.000000 8.219151 3.073172 5.129328 5.742262 6.631795 2.200806 2.743832 2.766450 2.681509 2.830454 4.238411 1.092679 3.462015 3.362334 4.260790 5.731879 5.171454 4.773473 6.566571 6.287283 5.960702 6.617652 2.873394 3.823893 2.668795 3.921623 4.575114 4.738831 1.756241 1.764797 0.000000 11.146361 2.951907 4.539598 5.613892 6.435747 2.174276 2.847483 3.497474 4.242113 4.579755 3.196576 2.766182 1.091835 5.273895 6.671295 5.162204 7.628547 7.332503 6.584813 8.959172 8.706425 9.428752 3.962704 3.679403 5.249306 5.326134 3.518000 2.735399 3.139243 2.555813 3.771818 0.000000 11.261552 4.140814 5.397560 6.191729 7.479741 2.157520 3.520132 2.846945 4.537472 4.283616 3.959260 2.684133 1.091617 5.772223 7.002870 6.303901 8.139566 7.358723 7.341613 9.368353 8.693282 9.603760 2.875428 2.974527 4.809876 4.984060 3.832310 3.825769 2.474041 2.988252 3.713704 1.758457 0.000000 10.955661 3.657469 4.052154 4.847537 6.179242 2.189314 2.890753 2.784604 4.074281 4.027165 2.641972 3.459009 1.090977 5.293768 6.594554 5.028238 7.742539 6.995400 6.006077 9.005082 8.366193 9.269870 3.350810 2.447127 4.879937 4.473189 2.398670 2.381037 3.717562 3.763653 4.343291 1.765599 1.753373 0.000000 8.427070 0.964272 3.708198 4.693145 4.801038 2.745123 1.942921 3.910973 2.554722 3.770912 3.190195 2.607388 3.652331 2.735659 4.055571 3.794007 4.617842 5.142089 5.197267 5.970954 6.386861 6.729366 4.607614 4.617177 4.156186 4.647058 4.066855 3.438802 3.683476 2.307479 2.566004 3.419142 4.453087 4.306672 0.000000 6.447437 2.468095 3.068441 3.507850 3.399166 3.985057 2.654571 4.443093 2.070938 3.506941 3.415004 4.235393 5.192507 1.086375 2.137820 2.986276 2.561523 3.433992 3.629250 3.941496 4.558534 4.750936 5.290152 5.015700 3.866922 3.979225 4.178873 4.121553 5.275035 4.387336 3.765909 5.267335 6.075084 5.527073 2.339306 0.000000 9.187566 2.801089 2.123140 3.206540 2.133556 4.791074 3.365008 5.617982 4.044451 5.354584 2.834195 5.600202 5.154016 3.941343 5.103674 1.077473 5.463447 6.188896 3.119222 6.734344 7.338059 7.567271 6.658235 5.691794 6.183632 5.624604 3.805937 2.749139 6.623117 5.437351 5.752451 4.868783 6.240289 5.064104 3.503351 3.229462 0.000000 4.828630 4.629240 5.036585 5.097134 4.549226 6.065547 4.885736 6.315953 3.957651 5.081594 5.636204 6.016629 7.383040 2.633549 2.149448 4.699604 1.083076 3.377259 4.777319 2.127147 3.847141 3.362587 7.010136 6.964427 5.057853 5.396029 6.310194 6.371021 6.970389 6.157905 5.256919 7.462117 8.186325 7.771154 4.241621 2.283868 4.968424 0.000000 4.813705 5.318690 4.831083 4.262078 5.612594 4.856497 4.380127 3.989441 2.907382 2.487701 4.938403 5.245678 6.255786 2.804527 2.162647 5.577870 3.384016 1.078833 4.799171 3.855139 2.113747 3.356979 4.420214 4.415281 2.247898 2.127417 4.824146 6.014963 5.784494 6.079990 4.571881 6.945566 6.769065 6.408853 5.245092 3.842968 6.330897 4.290942 0.000000 7.144034 5.624754 3.098132 2.083894 2.134638 6.504179 5.178808 6.312320 4.699496 5.392803 4.429017 7.552986 7.290161 4.327539 4.488442 3.105440 4.919920 4.826147 1.078693 5.602782 5.516894 5.867821 7.315884 6.121013 6.126544 4.881465 4.576903 5.124698 8.446867 7.947708 7.358298 7.599974 8.254188 6.924668 6.141477 4.352807 4.131992 5.091527 4.923658 0.000000 2.856415 7.001790 7.056883 6.758006 6.328992 8.103670 7.056009 8.037334 5.857371 6.604963 7.756118 7.993635 9.522477 4.590899 3.410237 6.797997 2.142187 3.858592 6.296511 1.081442 3.391641 2.150868 8.593923 8.671440 6.328358 6.691828 8.255688 8.603091 8.819603 8.274455 7.084808 9.730074 10.245198 9.884647 6.583964 4.595125 7.222581 2.446884 4.936519 6.216852 0.000000 2.850772 7.453657 6.895690 6.140086 7.121429 7.219073 6.693628 6.350413 5.183878 4.875600 7.245298 7.405330 8.653747 4.671749 3.402459 7.417773 3.845507 2.139580 6.304202 3.390399 1.081403 2.148337 6.628496 6.774544 4.394424 4.473759 7.164992 8.322862 7.890033 8.191358 6.567327 9.315659 9.127875 8.831120 7.248579 5.519926 8.203545 4.928483 2.422530 6.075707 4.288574 0.000000 C17H20ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4411744 0.1502175 0.1269054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.838400 0.000000 8.488129 2.923033 0.000000 7.826076 4.071239 1.362503 0.000000 8.088902 4.234835 2.194823 2.260433 0.000000 9.325706 2.516497 3.867338 4.652041 5.850972 0.000000 8.481092 1.431204 2.504844 3.398823 4.327321 1.571044 0.000000 8.773315 3.716662 4.228461 4.577935 6.236143 1.543758 2.412572 0.000000 7.028992 2.483857 2.932329 3.273651 4.395189 2.428991 1.528849 2.433859 0.000000 7.230180 3.704717 3.965974 4.041673 5.629602 2.460518 2.467519 1.544967 1.511496 0.000000 9.096075 2.350753 1.457675 2.462247 3.611204 2.570680 1.548979 3.098648 2.536066 3.304731 0.000000 9.364412 2.872372 5.038149 5.864175 6.779111 1.540424 2.536757 2.524558 3.051777 3.103514 3.894316 0.000000 10.801988 3.237704 4.374755 5.297968 6.451625 1.530672 2.603954 2.562486 3.814964 3.829444 2.927044 2.498560 0.000000 6.036323 2.883441 3.150403 3.323567 3.905888 3.669302 2.506197 3.754776 1.341963 2.587188 3.323537 4.036288 5.024122 0.000000 4.573722 4.316727 4.289502 4.071591 4.596687 4.928662 3.925376 4.709382 2.550392 3.266869 4.656436 5.158121 6.355520 1.465349 0.000000 8.612184 3.075851 1.342586 2.207596 1.328871 4.750038 3.258808 5.348398 3.703116 4.984811 2.522769 5.691119 5.233738 3.518861 4.580692 0.000000 4.022523 5.000581 4.934109 4.707369 4.607109 6.096041 4.933439 6.049393 3.751805 4.652905 5.570138 6.235379 7.473848 2.456712 1.409121 4.861306 0.000000 4.028546 5.346784 5.185717 4.748774 5.699317 5.362675 4.673856 4.750151 3.152350 3.205705 5.398929 5.583039 6.827864 2.551552 1.408419 5.712272 2.406966 0.000000 7.577908 4.652970 2.096810 1.321344 1.361878 5.726180 4.313340 5.771774 4.105835 5.072731 3.496596 6.799768 6.408009 3.735759 4.247069 2.099853 4.480966 5.085477 0.000000 2.733903 6.380757 6.187846 5.778209 5.681514 7.342269 6.259547 7.139949 4.978930 5.657702 6.873583 7.425496 8.760593 3.755716 2.448394 6.115484 1.390126 2.794172 5.447169 0.000000 2.733494 6.656132 6.390715 5.811027 6.603080 6.740213 6.054221 6.068873 4.538609 4.531360 6.733787 6.881382 8.211898 3.815343 2.441290 6.815219 2.780425 1.392027 5.956505 2.423794 0.000000 1.768013 7.082230 6.808051 6.246862 6.582971 7.601912 6.717366 7.130676 5.278915 5.589859 7.360743 7.689254 9.068755 4.268611 2.805714 6.974346 2.392906 2.401854 6.102178 1.390944 1.390663 0.000000 9.203474 4.560267 5.319339 5.641360 7.317397 2.192568 3.379480 1.091866 3.330900 2.205734 4.154289 2.662032 2.979049 4.592410 5.403992 6.425024 6.769975 5.253839 6.837025 7.775263 6.486737 7.636091 0.000000 9.238961 4.204245 4.050924 4.270978 6.149642 2.174681 2.821792 1.093185 2.994705 2.179736 2.929654 3.456631 2.675411 4.285588 5.235768 5.302770 6.562735 5.249851 5.557370 7.643348 6.541368 7.616983 1.758904 0.000000 6.854890 4.249113 4.924533 4.994969 6.426032 3.032039 3.224246 2.191981 2.145273 1.094359 4.297360 3.153463 4.470951 2.908592 3.266937 5.825425 4.633145 2.961848 5.916820 5.497822 4.173157 5.291922 2.394493 3.026247 0.000000 6.917379 4.509954 4.070972 3.784722 5.625497 3.357628 3.213321 2.200840 2.170732 1.093781 3.643498 4.172220 4.562222 2.976143 3.345617 5.178857 4.725801 3.007119 4.826854 5.585871 4.218396 5.360651 2.799092 2.371847 1.755035 0.000000 9.263636 3.311494 2.055051 2.531832 4.223428 2.723179 2.191193 2.756430 2.855648 3.134953 1.086387 4.218380 2.964685 3.815574 4.994918 3.331312 6.047088 5.483796 3.779760 7.263332 6.797462 7.572104 3.774914 2.235148 4.210202 3.242426 0.000000 10.097534 2.488046 2.071895 3.253658 3.994648 2.901452 2.163028 3.749394 3.466261 4.233039 1.089389 4.147856 2.731950 4.223817 5.616471 2.762670 6.441560 6.434657 4.135202 7.781235 7.775029 8.353567 4.711686 3.546212 5.180939 4.657122 1.770194 0.000000 10.009333 3.932999 5.954374 6.718845 7.793313 2.165005 3.486893 2.768483 3.924318 3.606529 4.713856 1.093110 2.742594 4.978203 5.993067 6.698825 7.134096 6.228514 7.734857 8.255031 7.479239 8.390054 2.467938 3.663189 3.513451 4.613183 4.859842 4.921652 0.000000 9.922299 2.647031 5.239938 6.245995 6.838113 2.187664 2.853494 3.487110 3.648566 4.031911 4.148312 1.093113 2.727077 4.449785 5.656369 5.677137 6.566702 6.279502 7.069569 7.809528 7.566623 8.234238 3.706034 4.314051 4.125567 5.099466 4.675676 4.173159 1.767300 0.000000 8.421295 3.046845 5.174786 5.861020 6.712247 2.202153 2.743719 2.777882 2.716840 2.799468 4.253108 1.093965 3.472873 3.477726 4.402592 5.763544 5.453694 4.775469 6.698508 6.564565 6.006775 6.785366 2.914392 3.830741 2.553911 3.886265 4.611823 4.705597 1.767636 1.769707 0.000000 11.252375 2.977825 4.489946 5.608090 6.397624 2.177598 2.849202 3.510035 4.262057 4.593443 3.146380 2.785782 1.094325 5.310122 6.721091 5.101552 7.701063 7.374882 6.580257 9.040849 8.762258 9.496209 3.969716 3.688704 5.205212 5.388876 3.484721 2.639542 3.165627 2.565338 3.783813 0.000000 11.406954 4.170208 5.431479 6.280395 7.527112 2.161137 3.539803 2.871254 4.570493 4.304197 3.977771 2.680623 1.094029 5.826255 7.078337 6.321004 8.256762 7.410600 7.432260 9.498327 8.766929 9.707827 2.877332 3.032032 4.778430 5.044731 3.879750 3.808088 2.467787 2.974401 3.712998 1.767312 0.000000 11.034884 3.726292 4.082946 4.899300 6.228904 2.192829 2.916644 2.781977 4.093649 4.052262 2.661877 3.471332 1.092393 5.308960 6.621118 5.065440 7.751440 7.057144 6.069647 9.026608 8.433288 9.311127 3.319751 2.445834 4.869019 4.557352 2.413286 2.406255 3.721723 3.770196 4.349050 1.773403 1.762707 0.000000 8.481875 0.965693 3.704253 4.723939 4.805382 2.785221 1.967403 3.936382 2.567490 3.758291 3.202414 2.630525 3.720592 2.780016 4.085606 3.778498 4.711957 5.114476 5.230946 6.051547 6.370462 6.754084 4.645515 4.625632 4.057547 4.664408 4.084508 3.434942 3.710356 2.331696 2.545450 3.486816 4.502980 4.384804 0.000000 6.493757 2.492587 2.924322 3.354078 3.296569 4.027870 2.639397 4.455072 2.065687 3.514095 3.319651 4.356110 5.221230 1.087037 2.142565 2.881152 2.557659 3.456717 3.500849 3.947512 4.582860 4.761900 5.349053 4.943131 3.892384 3.958258 4.059990 4.038883 5.395909 4.513413 3.901659 5.290068 6.116990 5.518523 2.419749 0.000000 9.265493 2.767532 2.128602 3.233690 2.153175 4.799119 3.381667 5.677195 4.111247 5.467491 2.847491 5.576729 5.139265 3.968197 5.142075 1.077165 5.356660 6.362708 3.155636 6.658443 7.496404 7.609995 6.710649 5.728907 6.246867 5.839556 3.820562 2.746216 6.601590 5.357625 5.729155 4.786628 6.220638 5.094333 3.464663 3.165484 0.000000 4.869719 4.665226 4.708707 4.677036 4.088834 6.184998 4.881082 6.388627 3.974795 5.134706 5.452568 6.316389 7.462339 2.636807 2.156869 4.356606 1.084562 3.393142 4.276869 2.135875 3.864950 3.372333 7.184877 6.891564 5.227240 5.326661 6.091212 6.196944 7.298493 6.475742 5.619082 7.539089 8.315589 7.753926 4.394893 2.266713 4.714091 0.000000 4.855659 5.337961 5.195400 4.772360 6.087036 4.854613 4.434258 4.000635 2.933085 2.494209 5.166411 5.142865 6.292499 2.819772 2.169610 5.944517 3.398868 1.079047 5.366383 3.872720 2.122201 3.366743 4.394515 4.478519 2.188033 2.181979 5.079477 6.215042 5.655969 5.976363 4.409584 6.965091 6.774871 6.493992 5.166066 3.870487 6.604568 4.305345 0.000000 7.249350 5.664506 3.136993 2.100321 2.153423 6.629885 5.260954 6.505757 4.850126 5.678844 4.483210 7.695717 7.365848 4.366168 4.554052 3.141887 4.644557 5.229063 1.078794 5.372490 5.887152 5.940833 7.535223 6.252416 6.464805 5.265265 4.627286 5.165188 8.606136 8.030074 7.518323 7.602964 8.360636 6.990591 6.180720 4.233802 4.169004 4.546292 5.576640 0.000000 2.875960 7.044709 6.848921 6.463906 6.033254 8.238160 7.078833 8.136093 5.894979 6.680899 7.646203 8.285159 9.624832 4.610129 3.427815 6.591743 2.153455 3.876858 5.944886 1.082688 3.405015 2.154745 8.797307 8.636070 6.537906 6.632226 8.108504 8.495533 9.150897 8.576985 7.427815 9.826136 10.397797 9.897718 6.700236 4.604156 7.073613 2.464178 4.955349 5.800155 0.000000 2.871616 7.485581 7.173792 6.517586 7.516486 7.271554 6.757457 6.414400 5.229353 4.930494 7.424877 7.408373 8.727877 4.698299 3.420315 7.715302 3.863214 2.151028 6.757143 3.403728 1.082794 2.152351 6.696506 6.848356 4.477824 4.498103 7.359937 8.488075 7.882962 8.184773 6.540307 9.370943 9.191358 8.924503 7.208074 5.552604 8.432374 4.947728 2.440354 6.627857 4.297981 0.000000 C17H20ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4305293 0.1485094 0.1231999 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= 628 628 628 628 628 MxSgAt= 42 MxSgA2= 42. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1935.4169502315 42 42 42 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 -0.0512803758 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 634 A 612 A 612 969 634 84 84 1941.0038030825 42 42 42 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 -0.0519016894 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 634 A 612 A 612 969 634 84 84 1935.8705746189 42 42 42 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 -0.0515039094 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 634 A 612 A 612 969 634 84 84 1937.8539056082 42 42 42 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 -0.0516088475 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 634 A 612 A 612 969 634 84 84 1938.3580847738 42 42 42 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 -0.0516465767 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 634 A 612 A 612 969 634 84 84 1938.6215766077 42 42 42 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 -0.0516746291 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 634 A 612 A 612 969 634 84 84 1938.3690006926 42 42 42 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 -0.0516649162 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 634 A 612 A 612 969 634 84 84 1937.9750531758 42 42 42 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 -0.0516539255 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 634 A 612 A 612 969 634 84 84 1937.8084634867 42 42 42 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 -0.0516672518 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 634 A 612 A 612 969 634 84 84 1938.2116769768 42 42 42 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 -0.0516715932 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 634 A 612 A 612 969 634 84 84 1938.3963613680 42 42 42 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 -0.0516961475 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 634 A 612 A 612 969 634 84 84 1938.4467864730 42 42 42 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 -0.0517012984 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 634 A 612 A 612 969 634 84 84 1938.4860389293 42 42 42 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 -0.0517106805 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 634 A 612 A 612 969 634 84 84 1938.5370710494 42 42 42 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 -0.0517234811 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 634 A 612 A 612 969 634 84 84 1939.8170002891 42 42 42 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 -0.0521366349 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 634 A 612 A 612 969 634 84 84 1939.0057776559 42 42 42 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 -0.0517908108 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 634 A 612 A 612 969 634 84 84 1939.6924013725 42 42 42 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 -0.0519096241 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 634 A 612 A 612 969 634 84 84 1939.2246823474 42 42 42 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 -0.0518280440 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 634 A 612 A 612 969 634 84 84 1939.0734841821 42 42 42 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 -0.0518061453 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 634 A 612 A 612 969 634 84 84 1938.9821858043 42 42 42 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 -0.0517926114 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 634 A 612 A 612 969 634 84 84 1938.9980943659 42 42 42 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 -0.0517973855 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 634 A 612 A 612 969 634 84 84 1938.9872586062 42 42 42 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 -0.0517970987 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 634 A 612 A 612 969 634 84 84 1938.9745800268 42 42 42 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 -0.0517953168 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= 612 RedAO= T EigKep= 1.09D-06 NBF= 612 NBsUse= 608 1.00D-06 EigRej= 6.13D-07 NBFU= 608 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= 629 628 628 629 629 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.26857681974 -1359.51414991687 -0.245573097127 -1359.81593891306 -0.301788996193 -1359.83161880674 -0.015679893683 -1359.84114051481 -0.009521708070 -1359.84152788950 -0.000387374690 -1359.84157516022 -0.000047270713 -1359.84157773780 -0.000002577578 -1359.84157795794 -0.000000220140 -1359.84157799100 -0.000000033066 -1359.84157799286 -0.000000001859 -1359.84157799323 -0.000000000374 -1359.84157799320 0.000000000037 -1359.84157799329 -0.000000000089 -1359.84157799334 -0.000000000055 -1359.84157799 15 1.355442510086e+03 -7.099637760352e+03 2.427485043187e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.03910373e+00 -2.05078238e+00 1.16729559e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 8 7 7 7 6 6 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 1 1 0.015426500 -0.000025644 -0.001833022 -0.003025433 -0.004699447 0.013858266 -0.010846131 0.004946003 0.005654468 0.004961231 0.005452724 -0.017356536 0.007052837 -0.012098217 0.006243159 -0.003571614 0.003075493 -0.000202437 0.001150766 0.001890249 -0.010573237 -0.001544547 0.003310416 -0.005898446 0.002376583 0.000642062 -0.000186537 0.003021680 0.001689889 -0.003518698 -0.008870544 0.001895539 -0.003333293 0.001015078 0.005197483 0.003938500 -0.005030003 -0.000318494 -0.000954635 0.002044347 -0.002201895 0.001744092 -0.004062945 -0.000045841 0.001236383 -0.009974526 0.001417855 0.013414935 -0.000407219 -0.002516546 0.004854111 -0.002019908 0.002466966 -0.005688544 0.013976832 -0.010477738 -0.008000047 0.002019211 -0.002042100 0.004383267 0.001019332 0.002111466 -0.004456971 -0.007657904 0.000110364 0.000848445 -0.000097513 0.001153450 0.000523164 -0.000496602 -0.000866372 0.000152748 0.000818898 0.000170022 0.000870212 0.000537746 -0.000625956 -0.000486390 0.000971607 0.000465260 0.000568119 0.000843274 0.000235730 0.001816626 -0.000853958 0.001177362 -0.001274098 -0.000560257 -0.001775491 0.001113268 0.001187891 -0.001095869 -0.000349951 -0.000029813 -0.000788360 0.001819742 0.000046769 0.001983268 -0.000232344 0.000347532 -0.000821991 -0.000957918 0.000501594 0.000490493 0.002010732 -0.001347542 -0.000204552 0.000203470 -0.000409962 0.001272600 -0.000282012 -0.000738517 -0.000408097 0.000895053 -0.000478122 0.000046297 0.000082837 0.000407472 -0.000159466 -0.000306751 0.001175669 -0.000290909 0.000413484 0.001120210 0.000261996 -0.000753209 0.017356536 0.004472952 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1359.84533738306 -1359.84534494822 -0.000007565158 -1359.84534495331 -0.000000005085 -1359.84534503709 -0.000000083782 -1359.84534503966 -0.000000002571 -1359.84534504049 -0.000000000828 -1359.84534504059 -0.000000000100 -1359.84534504064 -0.000000000055 -1359.84534504 8 1.354786999827e+03 -7.063231874054e+03 2.409669819508e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 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) PT217665.800S Sun Aug 15 23:11:18 2021 2.11162075e+00 -2.12260720e+00 1.32233904e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1359.845345 7.776E-9 2.679E-6 -1.8695072,-3.7718747,5.641382,-5.3206318,1.3691794,-2.1728423 C01 [X(C17H20Cl1N3O1)] -1.9413611 2.283158 0.0139931 -0.000002228 -0.000003342 0.000004076 -0.000001002 -0.000001919 -0.000004865 0.000007478 0.000000078 -0.000003204 -0.000007682 0.000002542 -0.000006141 -0.000006915 -0.000003237 -0.000004235 -0.000001549 0.000001010 -0.000002444 0.000001235 -0.000001663 0.000005955 -0.000001767 0.000002317 -0.000002236 -0.000000855 -0.000000578 -0.000004134 0.000001489 0.000001821 0.000003958 -0.000004791 0.000003492 -0.000002695 0.000001167 0.000001180 0.000002573 -0.000000276 0.000000695 -0.000001322 0.000007374 -0.000001843 -0.000001623 -0.000007377 -0.000001953 0.000004437 -0.000001703 0.000000004 0.000000572 0.000002695 -0.000000980 0.000001964 0.000004254 0.000002480 0.000000299 0.000005316 0.000002514 0.000000909 -0.000003644 -0.000003131 0.000002875 -0.000000497 -0.000000823 0.000003277 0.000003780 -0.000002161 0.000001531 0.000002516 0.000001692 0.000002057 0.000002129 0.000003157 0.000000643 0.000001247 -0.000000514 0.000001139 0.000000223 -0.000000578 0.000000564 0.000001901 0.000002863 -0.000001468 0.000000392 0.000001225 -0.000001914 0.000000511 -0.000000337 0.000001253 -0.000000380 -0.000000506 0.000000016 -0.000000294 -0.000000431 0.000001070 0.000000418 0.000001021 -0.000001566 0.000001255 0.000001667 -0.000000689 0.000001594 0.000001661 -0.000001717 -0.000002809 -0.000000766 0.000000121 -0.000000838 -0.000001550 -0.000001186 -0.000001799 0.000000071 -0.000002746 -0.000002063 -0.000002880 0.000000066 0.000003225 -0.000000750 0.000002239 -0.000001535 0.000000827 -0.000002821 -0.000001687 -0.000002801 0.000001976 0.000001489 0.000000422 0.000003436 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS17 PAULAPLA Optimization triticonazole_Z CONF9 water EM64L-G16RevC.01 120 C1[X(C17H20ClN3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triticonazole_Z CONF9 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 39 40 41 42 35 16 14 14 14 12 12 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 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 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/water/CONF9/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 7 35 4 11 16 19 16 19 7 8 12 13 9 11 10 23 24 10 14 25 26 27 28 29 30 31 32 33 34 15 36 17 18 37 20 38 21 39 40 22 41 22 42 1.768 1.4312 0.9657 1.3625 1.4577 1.3426 1.3213 1.3289 1.3619 1.571 1.5438 1.5404 1.5307 1.5288 1.549 1.545 1.0919 1.0932 1.5115 1.342 1.0944 1.0938 1.0864 1.0894 1.0931 1.0931 1.094 1.0943 1.094 1.0924 1.4653 1.087 1.4091 1.4084 1.0772 1.3901 1.0846 1.392 1.079 1.0788 1.3909 1.0827 1.3907 1.0828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 4 4 11 3 16 7 7 7 8 8 12 2 2 2 6 6 9 6 6 6 10 10 23 7 7 10 8 8 8 9 9 25 3 3 3 7 7 27 6 6 6 29 29 30 6 6 6 32 32 33 9 9 15 14 14 17 3 3 5 15 15 20 15 15 21 4 4 5 17 17 22 18 18 22 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 11 16 16 19 19 8 12 13 12 13 13 6 9 11 9 11 11 10 23 24 23 24 24 10 14 14 9 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 36 36 17 18 18 5 37 37 20 38 38 21 39 39 5 40 40 22 41 41 22 42 42 20 21 21 108.7772 121.6011 109.3884 128.5078 102.7433 102.587 101.5251 109.2287 114.1727 109.8798 112.9157 108.8925 113.821 114.0554 104.0762 103.1693 110.9583 110.9685 105.6157 111.4354 109.9386 112.4095 110.2525 107.2151 108.5021 121.4804 130.0079 105.5511 111.1528 111.8968 109.7876 111.8593 106.6559 112.8019 106.8522 107.9951 111.2854 108.8893 108.8967 109.415 111.204 112.3168 107.876 107.8446 108.0288 111.0157 109.7301 112.3601 107.724 108.3851 107.4538 130.5418 116.1222 113.3307 117.4324 125.2037 117.3604 110.486 122.8307 126.6772 122.0085 119.1789 118.8126 121.3243 120.863 117.8123 114.7874 121.7833 123.4281 118.729 120.6092 120.6618 119.3422 120.2078 120.4497 119.3888 119.3759 121.2352 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 35 35 35 11 16 4 4 4 16 16 16 4 4 11 11 3 3 19 19 16 16 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 12 12 12 2 2 6 6 11 11 2 2 2 6 6 6 9 9 9 6 6 6 23 23 23 24 24 24 7 7 7 14 14 14 7 7 10 10 9 9 36 36 14 14 18 18 14 14 17 17 15 15 38 38 15 15 39 39 17 17 41 41 18 18 42 42 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 7 7 7 4 4 11 11 11 11 11 11 16 16 16 16 19 19 16 16 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 9 11 19 19 7 27 28 7 27 28 5 37 5 37 5 40 3 37 4 40 2 9 11 2 9 11 2 9 11 10 23 24 10 23 24 10 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 14 10 14 10 14 3 27 28 3 27 28 3 27 28 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 15 36 15 36 17 18 17 18 20 38 20 38 21 39 21 39 22 41 22 41 22 42 22 42 1 21 1 21 1 20 1 20 -72.4583 45.5634 166.6244 173.2649 0.7472 -98.3754 24.2267 141.2398 72.5933 -164.8045 -47.7915 -0.9584 179.8835 -172.8101 8.0317 -0.3154 179.3031 0.709 179.827 -0.2328 -179.8442 162.2286 38.1097 -80.7836 46.2094 -77.9096 163.1971 -75.9612 159.9199 41.0266 -36.8883 -159.2311 82.0412 78.6521 -43.6907 -162.4184 -159.5668 78.0905 -40.6372 172.5693 -68.3635 52.8409 62.0126 -178.9202 -57.7158 -62.1384 56.9287 178.1331 57.6582 176.6215 -63.9011 172.9678 -68.069 51.4085 -64.6963 54.2669 173.7443 -149.9953 28.9884 -26.0304 152.9533 92.8558 -88.1605 -70.4233 169.4915 49.4477 166.7621 46.6768 -73.3669 52.6789 -67.4063 172.5499 21.536 -97.4412 143.4319 143.2521 24.2749 -94.852 -97.1849 143.8379 24.711 3.2068 123.0874 -118.7133 -175.6617 -55.7811 62.4182 178.6905 -0.3997 -2.5677 178.3421 179.6159 -1.0801 -1.2738 178.0303 179.5379 -0.3511 0.1782 -179.7108 -179.546 0.2226 -0.2415 179.5271 -0.0214 -179.9689 179.868 -0.0795 0.1483 179.9794 -179.6271 0.204 -179.9482 -0.0805 -0.0007 179.867 179.8858 0.0181 0.0551 -179.8126 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00066 0.00285 0.00372 0.00404 0.00525 0.00543 0.00795 0.00983 0.01021 0.01230 0.01417 0.01720 0.01789 0.02158 0.02191 0.02303 0.02369 0.02426 0.02608 0.02629 0.02812 0.02878 0.03168 0.03495 0.03668 0.04025 0.04117 0.04255 0.04355 0.04447 0.04544 0.04593 0.04645 0.04838 0.05239 0.05802 0.05847 0.06190 0.06542 0.07015 0.07235 0.07286 0.07860 0.08129 0.08469 0.09401 0.10093 0.11104 0.11286 0.11591 0.11825 0.11940 0.11958 0.12198 0.12615 0.12690 0.13552 0.13938 0.14745 0.14952 0.15059 0.15234 0.15991 0.16573 0.17190 0.17774 0.18026 0.18387 0.19698 0.19827 0.20260 0.22127 0.22490 0.22629 0.23498 0.24515 0.24657 0.24896 0.25398 0.26992 0.27608 0.27810 0.29280 0.30762 0.31332 0.32368 0.32455 0.32915 0.33006 0.33107 0.33236 0.33345 0.33412 0.33686 0.34024 0.34082 0.34193 0.34471 0.34931 0.35389 0.35504 0.35776 0.36010 0.36167 0.36361 0.37148 0.37724 0.39405 0.39815 0.40631 0.41338 0.42124 0.45502 0.45878 0.48875 0.49663 0.50510 0.51641 0.55005 0.62780 Angle between quadratic step and forces= 73.70 degrees. 1 2 0.00009264 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3.34106 2.70458 1.82490 2.57476 2.75461 2.53712 2.49698 2.51120 2.57358 2.96884 2.91728 2.91098 2.89255 2.88911 2.92715 2.91956 2.06333 2.06582 2.85631 2.53594 2.06804 2.06695 2.05297 2.05865 2.06568 2.06568 2.06729 2.06797 2.06741 2.06432 2.76911 2.05420 2.66285 2.66153 2.03555 2.62696 2.04952 2.63055 2.03910 2.03863 2.62850 2.04598 2.62797 2.04618 1.89852 2.12234 1.90919 2.24289 1.79321 1.79048 1.77195 1.90640 1.99269 1.91776 1.97075 1.90053 1.98655 1.99064 1.81647 1.80064 1.93659 1.93677 1.84334 1.94491 1.91879 1.96192 1.92427 1.87126 1.89372 2.12023 2.26907 1.84221 1.93998 1.95297 1.91616 1.95231 1.86150 1.96877 1.86492 1.88487 1.94230 1.90048 1.90061 1.90965 1.94088 1.96030 1.88279 1.88224 1.88546 1.93759 1.91515 1.96105 1.88014 1.89168 1.87542 2.27838 2.02671 1.97799 2.04958 2.18522 2.04833 1.92835 2.14380 2.21093 2.12945 2.08006 2.07367 2.11751 2.10946 2.05621 2.00342 2.12552 2.15423 2.07221 2.10503 2.10595 2.08291 2.09802 2.10224 2.08373 2.08350 2.11595 -1.26464 0.79523 2.90814 3.02404 0.01304 -1.71698 0.42284 2.46510 1.26699 -2.87638 -0.83412 -0.01673 3.13956 -3.01611 0.14018 -0.00550 3.12943 0.01237 3.13857 -0.00406 -3.13887 2.83142 0.66514 -1.40994 0.80651 -1.35978 2.84833 -1.32577 2.79113 0.71605 -0.64382 -2.77911 1.43189 1.37274 -0.76255 -2.83474 -2.78497 1.36294 -0.70925 3.01190 -1.19317 0.92225 1.08232 -3.12275 -1.00733 -1.08452 0.99359 3.10901 1.00633 3.08263 -1.11529 3.01886 -1.18803 0.89725 -1.12916 0.94714 3.03241 -2.61791 0.50594 -0.45432 2.66954 1.62064 -1.53869 -1.22912 2.95819 0.86303 2.91055 0.81466 -1.28049 0.91942 -1.17646 3.01156 0.37587 -1.70067 2.50336 2.50022 0.42368 -1.65548 -1.69620 2.51045 0.43129 0.05597 2.14828 -2.07194 -3.06587 -0.97356 1.08940 3.11874 -0.00698 -0.04482 3.11266 3.13489 -0.01885 -0.02223 3.10721 3.13353 -0.00613 0.00311 -3.13655 -3.13367 0.00389 -0.00421 3.13334 -0.00037 -3.14105 3.13929 -0.00139 0.00259 3.14123 -3.13508 0.00356 -3.14069 -0.00141 -0.00001 3.13927 3.13960 0.00032 0.00096 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00006 0.00008 0.00008 0.00007 0.00009 0.00009 0.00007 0.00009 0.00009 0.00006 0.00006 0.00007 0.00005 0.00004 0.00005 0.00005 0.00004 0.00006 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00005 -0.00006 -0.00002 -0.00003 -0.00005 -0.00006 0.00003 0.00005 0.00003 0.00003 0.00005 0.00003 0.00005 0.00006 0.00004 -0.00008 -0.00011 -0.00012 -0.00009 -0.00013 -0.00013 -0.00009 -0.00013 -0.00013 0.00006 0.00009 0.00009 0.00007 0.00010 0.00010 0.00008 0.00004 0.00007 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00003 -0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00003 0.00003 0.00002 0.00003 0.00002 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00016 0.00019 0.00019 0.00007 -0.00003 -0.00012 -0.00014 -0.00012 -0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00010 -0.00010 0.00005 -0.00000 0.00002 0.00002 -0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00006 0.00008 0.00008 0.00007 0.00009 0.00009 0.00007 0.00009 0.00009 0.00006 0.00006 0.00007 0.00005 0.00004 0.00005 0.00005 0.00004 0.00006 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00005 -0.00006 -0.00002 -0.00003 -0.00005 -0.00006 0.00003 0.00005 0.00003 0.00003 0.00005 0.00003 0.00005 0.00006 0.00004 -0.00008 -0.00011 -0.00012 -0.00009 -0.00013 -0.00013 -0.00009 -0.00013 -0.00013 0.00006 0.00009 0.00009 0.00007 0.00010 0.00010 0.00008 0.00004 0.00007 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00003 -0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00003 0.00003 0.00002 0.00003 0.00002 -0.00004 -0.00003 -0.00003 -0.00002 3.34105 2.70456 1.82490 2.57474 2.75461 2.53712 2.49699 2.51120 2.57358 2.96886 2.91728 2.91098 2.89255 2.88911 2.92713 2.91958 2.06333 2.06581 2.85630 2.53595 2.06803 2.06695 2.05297 2.05864 2.06568 2.06568 2.06729 2.06797 2.06741 2.06432 2.76910 2.05420 2.66286 2.66154 2.03555 2.62695 2.04953 2.63055 2.03910 2.03862 2.62851 2.04598 2.62798 2.04619 1.89853 2.12234 1.90920 2.24288 1.79320 1.79048 1.77196 1.90640 1.99268 1.91776 1.97075 1.90054 1.98656 1.99066 1.81647 1.80065 1.93657 1.93676 1.84335 1.94490 1.91880 1.96190 1.92427 1.87126 1.89372 2.12023 2.26907 1.84223 1.93999 1.95296 1.91617 1.95228 1.86150 1.96875 1.86492 1.88487 1.94229 1.90048 1.90063 1.90965 1.94088 1.96029 1.88279 1.88225 1.88547 1.93759 1.91515 1.96105 1.88014 1.89168 1.87543 2.27842 2.02669 1.97798 2.04957 2.18524 2.04832 1.92834 2.14380 2.21094 2.12946 2.08006 2.07367 2.11751 2.10946 2.05621 2.00342 2.12552 2.15423 2.07221 2.10503 2.10595 2.08292 2.09802 2.10224 2.08372 2.08351 2.11595 -1.26447 0.79542 2.90833 3.02411 0.01301 -1.71710 0.42269 2.46498 1.26699 -2.87640 -0.83412 -0.01672 3.13956 -3.01621 0.14008 -0.00546 3.12943 0.01239 3.13860 -0.00411 -3.13887 2.83143 0.66512 -1.40995 0.80651 -1.35980 2.84832 -1.32576 2.79111 0.71604 -0.64376 -2.77903 1.43197 1.37281 -0.76246 -2.83465 -2.78489 1.36302 -0.70917 3.01197 -1.19311 0.92232 1.08238 -3.12270 -1.00728 -1.08447 0.99364 3.10907 1.00634 3.08264 -1.11527 3.01888 -1.18800 0.89727 -1.12914 0.94716 3.03243 -2.61796 0.50588 -0.45434 2.66951 1.62059 -1.53875 -1.22909 2.95823 0.86305 2.91058 0.81472 -1.28047 0.91947 -1.17640 3.01161 0.37580 -1.70078 2.50324 2.50013 0.42355 -1.65561 -1.69629 2.51032 0.43116 0.05603 2.14837 -2.07185 -3.06580 -0.97346 1.08950 3.11881 -0.00693 -0.04475 3.11269 3.13487 -0.01886 -0.02222 3.10724 3.13351 -0.00612 0.00308 -3.13655 -3.13366 0.00387 -0.00420 3.13334 -0.00036 -3.14104 3.13927 -0.00140 0.00260 3.14124 -3.13505 0.00359 -3.14066 -0.00139 0.00001 3.13929 3.13956 0.00029 0.00093 -3.13835 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000474 0.000093 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.775320e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 7 35 4 11 16 19 16 19 7 8 12 13 9 11 10 23 24 10 14 25 26 27 28 29 30 31 32 33 34 15 36 17 18 37 20 38 21 39 40 22 41 22 42 1.768 1.4312 0.9657 1.3625 1.4577 1.3426 1.3213 1.3289 1.3619 1.571 1.5438 1.5404 1.5307 1.5288 1.549 1.545 1.0919 1.0932 1.5115 1.342 1.0944 1.0938 1.0864 1.0894 1.0931 1.0931 1.094 1.0943 1.094 1.0924 1.4653 1.087 1.4091 1.4084 1.0772 1.3901 1.0846 1.392 1.079 1.0788 1.3909 1.0827 1.3907 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 4 4 11 3 16 7 7 7 8 8 12 2 2 2 6 6 9 6 6 6 10 10 23 7 7 10 8 8 8 9 9 25 3 3 3 7 7 27 6 6 6 29 29 30 6 6 6 32 32 33 9 9 15 14 14 17 3 3 5 15 15 20 15 15 21 4 4 5 17 17 22 18 18 22 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 11 16 16 19 19 8 12 13 12 13 13 6 9 11 9 11 11 10 23 24 23 24 24 10 14 14 9 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 36 36 17 18 18 5 37 37 20 38 38 21 39 39 5 40 40 22 41 41 22 42 42 20 21 21 108.7772 121.6011 109.3884 128.5078 102.7433 102.587 101.5251 109.2287 114.1727 109.8798 112.9157 108.8925 113.821 114.0554 104.0762 103.1693 110.9583 110.9685 105.6157 111.4354 109.9386 112.4095 110.2525 107.2151 108.5021 121.4804 130.0079 105.5511 111.1528 111.8968 109.7876 111.8593 106.6559 112.8019 106.8522 107.9951 111.2854 108.8893 108.8967 109.415 111.204 112.3168 107.876 107.8446 108.0288 111.0157 109.7301 112.3601 107.724 108.3851 107.4538 130.5418 116.1222 113.3307 117.4324 125.2037 117.3604 110.486 122.8307 126.6772 122.0085 119.1789 118.8126 121.3243 120.863 117.8123 114.7874 121.7833 123.4281 118.729 120.6092 120.6618 119.3422 120.2078 120.4497 119.3888 119.3759 121.2352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 35 35 35 11 16 4 4 4 16 16 16 4 4 11 11 3 3 19 19 16 16 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 12 12 12 2 2 6 6 11 11 2 2 2 6 6 6 9 9 9 6 6 6 23 23 23 24 24 24 7 7 7 14 14 14 7 7 10 10 9 9 36 36 14 14 18 18 14 14 17 17 15 15 38 38 15 15 39 39 17 17 41 41 18 18 42 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 7 7 7 4 4 11 11 11 11 11 11 16 16 16 16 19 19 16 16 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 9 11 19 19 7 27 28 7 27 28 5 37 5 37 5 40 3 37 4 40 2 9 11 2 9 11 2 9 11 10 23 24 10 23 24 10 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 14 10 14 10 14 3 27 28 3 27 28 3 27 28 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 15 36 15 36 17 18 17 18 20 38 20 38 21 39 21 39 22 41 22 41 22 42 22 42 1 21 1 21 1 20 1 -72.4583 45.5634 166.6244 173.2649 0.7472 -98.3754 24.2267 141.2398 72.5933 -164.8045 -47.7915 -0.9584 179.8835 -172.8101 8.0317 -0.3154 179.3031 0.709 179.827 -0.2328 -179.8442 162.2286 38.1097 -80.7836 46.2094 -77.9096 163.1971 -75.9612 159.9199 41.0266 -36.8883 -159.2311 82.0412 78.6521 -43.6907 -162.4184 -159.5668 78.0905 -40.6372 172.5693 -68.3635 52.8409 62.0126 -178.9202 -57.7158 -62.1384 56.9287 178.1331 57.6582 176.6215 -63.9011 172.9678 -68.069 51.4085 -64.6963 54.2669 173.7443 -149.9953 28.9884 -26.0304 152.9533 92.8558 -88.1605 -70.4233 169.4915 49.4477 166.7621 46.6768 -73.3669 52.6789 -67.4063 172.5499 21.536 -97.4412 143.4319 143.2521 24.2749 -94.852 -97.1849 143.8379 24.711 3.2068 123.0874 -118.7133 -175.6617 -55.7811 62.4182 178.6905 -0.3997 -2.5677 178.3421 179.6159 -1.0801 -1.2738 178.0303 179.5379 -0.3511 0.1782 -179.7108 -179.546 0.2226 -0.2415 179.5271 -0.0214 -179.9689 179.868 -0.0795 0.1483 179.9794 -179.6271 0.204 -179.9482 -0.0805 -0.0007 179.867 179.8858 0.0181 0.0551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1938.9745800268 42 42 42 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 -0.0517953168 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.838400 0.000000 8.488129 2.923033 0.000000 7.826076 4.071239 1.362503 0.000000 8.088902 4.234835 2.194823 2.260433 0.000000 9.325706 2.516497 3.867338 4.652041 5.850972 0.000000 8.481092 1.431204 2.504844 3.398823 4.327321 1.571044 0.000000 8.773315 3.716662 4.228461 4.577935 6.236143 1.543758 2.412572 0.000000 7.028992 2.483857 2.932329 3.273651 4.395189 2.428991 1.528849 2.433859 0.000000 7.230180 3.704717 3.965974 4.041673 5.629602 2.460518 2.467519 1.544967 1.511496 0.000000 9.096075 2.350753 1.457675 2.462247 3.611204 2.570680 1.548979 3.098648 2.536066 3.304731 0.000000 9.364412 2.872372 5.038149 5.864175 6.779111 1.540424 2.536757 2.524558 3.051777 3.103514 3.894316 0.000000 10.801988 3.237704 4.374755 5.297968 6.451625 1.530672 2.603954 2.562486 3.814964 3.829444 2.927044 2.498560 0.000000 6.036323 2.883441 3.150403 3.323567 3.905888 3.669302 2.506197 3.754776 1.341963 2.587188 3.323537 4.036288 5.024122 0.000000 4.573722 4.316727 4.289502 4.071591 4.596687 4.928662 3.925376 4.709382 2.550392 3.266869 4.656436 5.158121 6.355520 1.465349 0.000000 8.612184 3.075851 1.342586 2.207596 1.328871 4.750038 3.258808 5.348398 3.703116 4.984811 2.522769 5.691119 5.233738 3.518861 4.580692 0.000000 4.022523 5.000581 4.934109 4.707369 4.607109 6.096041 4.933439 6.049393 3.751805 4.652905 5.570138 6.235379 7.473848 2.456712 1.409121 4.861306 0.000000 4.028546 5.346784 5.185717 4.748774 5.699317 5.362675 4.673856 4.750151 3.152350 3.205705 5.398929 5.583039 6.827864 2.551552 1.408419 5.712272 2.406966 0.000000 7.577908 4.652970 2.096810 1.321344 1.361878 5.726180 4.313340 5.771774 4.105835 5.072731 3.496596 6.799768 6.408009 3.735759 4.247069 2.099853 4.480966 5.085477 0.000000 2.733903 6.380757 6.187846 5.778209 5.681514 7.342269 6.259547 7.139949 4.978930 5.657702 6.873583 7.425496 8.760593 3.755716 2.448394 6.115484 1.390126 2.794172 5.447169 0.000000 2.733494 6.656132 6.390715 5.811027 6.603080 6.740213 6.054221 6.068873 4.538609 4.531360 6.733787 6.881382 8.211898 3.815343 2.441290 6.815219 2.780425 1.392027 5.956505 2.423794 0.000000 1.768013 7.082230 6.808051 6.246862 6.582971 7.601912 6.717366 7.130676 5.278915 5.589859 7.360743 7.689254 9.068755 4.268611 2.805714 6.974346 2.392906 2.401854 6.102178 1.390944 1.390663 0.000000 9.203474 4.560267 5.319339 5.641360 7.317397 2.192568 3.379480 1.091866 3.330900 2.205734 4.154289 2.662032 2.979049 4.592410 5.403992 6.425024 6.769975 5.253839 6.837025 7.775263 6.486737 7.636091 0.000000 9.238961 4.204245 4.050924 4.270978 6.149642 2.174681 2.821792 1.093185 2.994705 2.179736 2.929654 3.456631 2.675411 4.285588 5.235768 5.302770 6.562735 5.249851 5.557370 7.643348 6.541368 7.616983 1.758904 0.000000 6.854890 4.249113 4.924533 4.994969 6.426032 3.032039 3.224246 2.191981 2.145273 1.094359 4.297360 3.153463 4.470951 2.908592 3.266937 5.825425 4.633145 2.961848 5.916820 5.497822 4.173157 5.291922 2.394493 3.026247 0.000000 6.917379 4.509954 4.070972 3.784722 5.625497 3.357628 3.213321 2.200840 2.170732 1.093781 3.643498 4.172220 4.562222 2.976143 3.345617 5.178857 4.725801 3.007119 4.826854 5.585871 4.218396 5.360651 2.799092 2.371847 1.755035 0.000000 9.263636 3.311494 2.055051 2.531832 4.223428 2.723179 2.191193 2.756430 2.855648 3.134953 1.086387 4.218380 2.964685 3.815574 4.994918 3.331312 6.047088 5.483796 3.779760 7.263332 6.797462 7.572104 3.774914 2.235148 4.210202 3.242426 0.000000 10.097534 2.488046 2.071895 3.253658 3.994648 2.901452 2.163028 3.749394 3.466261 4.233039 1.089389 4.147856 2.731950 4.223817 5.616471 2.762670 6.441560 6.434657 4.135202 7.781235 7.775029 8.353567 4.711686 3.546212 5.180939 4.657122 1.770194 0.000000 10.009333 3.932999 5.954374 6.718845 7.793313 2.165005 3.486893 2.768483 3.924318 3.606529 4.713856 1.093110 2.742594 4.978203 5.993067 6.698825 7.134096 6.228514 7.734857 8.255031 7.479239 8.390054 2.467938 3.663189 3.513451 4.613183 4.859842 4.921652 0.000000 9.922299 2.647031 5.239938 6.245995 6.838113 2.187664 2.853494 3.487110 3.648566 4.031911 4.148312 1.093113 2.727077 4.449785 5.656369 5.677137 6.566702 6.279502 7.069569 7.809528 7.566623 8.234238 3.706034 4.314051 4.125567 5.099466 4.675676 4.173159 1.767300 0.000000 8.421295 3.046845 5.174786 5.861020 6.712247 2.202153 2.743719 2.777882 2.716840 2.799468 4.253108 1.093965 3.472873 3.477726 4.402592 5.763544 5.453694 4.775469 6.698508 6.564565 6.006775 6.785366 2.914392 3.830741 2.553911 3.886265 4.611823 4.705597 1.767636 1.769707 0.000000 11.252375 2.977825 4.489946 5.608090 6.397624 2.177598 2.849202 3.510035 4.262057 4.593443 3.146380 2.785782 1.094325 5.310122 6.721091 5.101552 7.701063 7.374882 6.580257 9.040849 8.762258 9.496209 3.969716 3.688704 5.205212 5.388876 3.484721 2.639542 3.165627 2.565338 3.783813 0.000000 11.406954 4.170208 5.431479 6.280395 7.527112 2.161137 3.539803 2.871254 4.570493 4.304197 3.977771 2.680623 1.094029 5.826255 7.078337 6.321004 8.256762 7.410600 7.432260 9.498327 8.766929 9.707827 2.877332 3.032032 4.778430 5.044731 3.879750 3.808088 2.467787 2.974401 3.712998 1.767312 0.000000 11.034884 3.726292 4.082946 4.899300 6.228904 2.192829 2.916644 2.781977 4.093649 4.052262 2.661877 3.471332 1.092393 5.308960 6.621118 5.065440 7.751440 7.057144 6.069647 9.026608 8.433288 9.311127 3.319751 2.445834 4.869019 4.557352 2.413286 2.406255 3.721723 3.770196 4.349050 1.773403 1.762707 0.000000 8.481875 0.965693 3.704253 4.723939 4.805382 2.785221 1.967403 3.936382 2.567490 3.758291 3.202414 2.630525 3.720592 2.780016 4.085606 3.778498 4.711957 5.114476 5.230946 6.051547 6.370462 6.754084 4.645515 4.625632 4.057547 4.664408 4.084508 3.434942 3.710356 2.331696 2.545450 3.486816 4.502980 4.384804 0.000000 6.493757 2.492587 2.924322 3.354078 3.296569 4.027870 2.639397 4.455072 2.065687 3.514095 3.319651 4.356110 5.221230 1.087037 2.142565 2.881152 2.557659 3.456717 3.500849 3.947512 4.582860 4.761900 5.349053 4.943131 3.892384 3.958258 4.059990 4.038883 5.395909 4.513413 3.901659 5.290068 6.116990 5.518523 2.419749 0.000000 9.265493 2.767532 2.128602 3.233690 2.153175 4.799119 3.381667 5.677195 4.111247 5.467491 2.847491 5.576729 5.139265 3.968197 5.142075 1.077165 5.356660 6.362708 3.155636 6.658443 7.496404 7.609995 6.710649 5.728907 6.246867 5.839556 3.820562 2.746216 6.601590 5.357625 5.729155 4.786628 6.220638 5.094333 3.464663 3.165484 0.000000 4.869719 4.665226 4.708707 4.677036 4.088834 6.184998 4.881082 6.388627 3.974795 5.134706 5.452568 6.316389 7.462339 2.636807 2.156869 4.356606 1.084562 3.393142 4.276869 2.135875 3.864950 3.372333 7.184877 6.891564 5.227240 5.326661 6.091212 6.196944 7.298493 6.475742 5.619082 7.539089 8.315589 7.753926 4.394893 2.266713 4.714091 0.000000 4.855659 5.337961 5.195400 4.772360 6.087036 4.854613 4.434258 4.000635 2.933085 2.494209 5.166411 5.142865 6.292499 2.819772 2.169610 5.944517 3.398868 1.079047 5.366383 3.872720 2.122201 3.366743 4.394515 4.478519 2.188033 2.181979 5.079477 6.215042 5.655969 5.976363 4.409584 6.965091 6.774871 6.493992 5.166066 3.870487 6.604568 4.305345 0.000000 7.249350 5.664506 3.136993 2.100321 2.153423 6.629885 5.260954 6.505757 4.850126 5.678844 4.483210 7.695717 7.365848 4.366168 4.554052 3.141887 4.644557 5.229063 1.078794 5.372490 5.887152 5.940833 7.535223 6.252416 6.464805 5.265265 4.627286 5.165188 8.606136 8.030074 7.518323 7.602964 8.360636 6.990591 6.180720 4.233802 4.169004 4.546292 5.576640 0.000000 2.875960 7.044709 6.848921 6.463906 6.033254 8.238160 7.078833 8.136093 5.894979 6.680899 7.646203 8.285159 9.624832 4.610129 3.427815 6.591743 2.153455 3.876858 5.944886 1.082688 3.405015 2.154745 8.797307 8.636070 6.537906 6.632226 8.108504 8.495533 9.150897 8.576985 7.427815 9.826136 10.397797 9.897718 6.700236 4.604156 7.073613 2.464178 4.955349 5.800155 0.000000 2.871616 7.485581 7.173792 6.517586 7.516486 7.271554 6.757457 6.414400 5.229353 4.930494 7.424877 7.408373 8.727877 4.698299 3.420315 7.715302 3.863214 2.151028 6.757143 3.403728 1.082794 2.152351 6.696506 6.848356 4.477824 4.498103 7.359937 8.488075 7.882962 8.184773 6.540307 9.370943 9.191358 8.924503 7.208074 5.552604 8.432374 4.947728 2.440354 6.627857 4.297981 0.000000 C17H20ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4305293 0.1485094 0.1231999 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= 612 RedAO= T EigKep= 1.09D-06 NBF= 612 NBsUse= 608 1.00D-06 EigRej= 6.13D-07 NBFU= 608 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= 629 629 629 629 629 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.84534504082 -1359.84534504 1 1.354787001424e+03 -7.063231865455e+03 2.409669809312e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12986 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.40D-14 1.00D-09 XBig12= 3.67D+02 1.37D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.40D-14 1.00D-09 XBig12= 4.92D+01 8.13D-01. 126 vectors produced by pass 2 Test12= 4.40D-14 1.00D-09 XBig12= 4.48D-01 8.34D-02. 126 vectors produced by pass 3 Test12= 4.40D-14 1.00D-09 XBig12= 2.45D-03 3.74D-03. 126 vectors produced by pass 4 Test12= 4.40D-14 1.00D-09 XBig12= 6.54D-06 2.39D-04. 114 vectors produced by pass 5 Test12= 4.40D-14 1.00D-09 XBig12= 1.23D-08 1.06D-05. 43 vectors produced by pass 6 Test12= 4.40D-14 1.00D-09 XBig12= 1.92D-11 3.60D-07. 3 vectors produced by pass 7 Test12= 4.40D-14 1.00D-09 XBig12= 2.27D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 790 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 349.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 449.706 -30.999 302.350 2.349 42.725 297.268 450.167 -31.348 311.432 1.559 51.819 317.316 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT105772.900S Mon Aug 16 01:02:26 2021 2.11161918e+00 -2.12260586e+00 1.32235333e-01 4.49705618e+02 -3.09986626e+01 3.02350323e+02 2.34881196e+00 4.27252339e+01 2.97268401e+02 -12.2070 -0.9314 -0.0023 -0.0019 -0.0011 7.8236 15.6298 32.0268 51.0957 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8986 31.9180 50.7846 71.7867 86.1744 93.1791 104.2247 140.6021 168.8687 193.0637 201.4282 230.0157 243.9853 248.6619 268.7851 302.6272 320.5842 330.2273 344.1846 359.4927 379.7302 400.1322 409.0792 420.5502 425.5659 432.6848 477.7013 525.0102 537.4387 568.3113 605.9656 623.9397 646.9585 662.4772 684.8137 690.0715 727.8318 730.0161 767.3471 797.6326 830.2873 831.2655 837.2932 881.6887 888.0151 904.2670 907.6539 916.2211 923.8487 939.7836 964.4219 968.5321 984.8480 987.1606 993.8515 1015.2941 1020.1645 1022.4521 1027.1400 1049.8087 1078.9828 1096.6545 1123.9480 1131.7416 1139.1280 1153.7223 1193.2795 1214.9553 1216.2099 1233.9313 1238.2883 1242.5661 1245.7063 1271.9211 1286.8415 1310.8791 1317.2221 1323.1490 1333.4791 1340.3093 1342.7191 1380.2414 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AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 16-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C17H20ClN3O)] 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 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/water/CONF9/o #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 triticonazole_Z CONF9 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 39 40 41 42 35 16 14 14 14 12 12 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 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 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1938.9745800268 42 42 42 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 -0.0517953168 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.838400 0.000000 8.488129 2.923033 0.000000 7.826076 4.071239 1.362503 0.000000 8.088902 4.234835 2.194823 2.260433 0.000000 9.325706 2.516497 3.867338 4.652041 5.850972 0.000000 8.481092 1.431204 2.504844 3.398823 4.327321 1.571044 0.000000 8.773315 3.716662 4.228461 4.577935 6.236143 1.543758 2.412572 0.000000 7.028992 2.483857 2.932329 3.273651 4.395189 2.428991 1.528849 2.433859 0.000000 7.230180 3.704717 3.965974 4.041673 5.629602 2.460518 2.467519 1.544967 1.511496 0.000000 9.096075 2.350753 1.457675 2.462247 3.611204 2.570680 1.548979 3.098648 2.536066 3.304731 0.000000 9.364412 2.872372 5.038149 5.864175 6.779111 1.540424 2.536757 2.524558 3.051777 3.103514 3.894316 0.000000 10.801988 3.237704 4.374755 5.297968 6.451625 1.530672 2.603954 2.562486 3.814964 3.829444 2.927044 2.498560 0.000000 6.036323 2.883441 3.150403 3.323567 3.905888 3.669302 2.506197 3.754776 1.341963 2.587188 3.323537 4.036288 5.024122 0.000000 4.573722 4.316727 4.289502 4.071591 4.596687 4.928662 3.925376 4.709382 2.550392 3.266869 4.656436 5.158121 6.355520 1.465349 0.000000 8.612184 3.075851 1.342586 2.207596 1.328871 4.750038 3.258808 5.348398 3.703116 4.984811 2.522769 5.691119 5.233738 3.518861 4.580692 0.000000 4.022523 5.000581 4.934109 4.707369 4.607109 6.096041 4.933439 6.049393 3.751805 4.652905 5.570138 6.235379 7.473848 2.456712 1.409121 4.861306 0.000000 4.028546 5.346784 5.185717 4.748774 5.699317 5.362675 4.673856 4.750151 3.152350 3.205705 5.398929 5.583039 6.827864 2.551552 1.408419 5.712272 2.406966 0.000000 7.577908 4.652970 2.096810 1.321344 1.361878 5.726180 4.313340 5.771774 4.105835 5.072731 3.496596 6.799768 6.408009 3.735759 4.247069 2.099853 4.480966 5.085477 0.000000 2.733903 6.380757 6.187846 5.778209 5.681514 7.342269 6.259547 7.139949 4.978930 5.657702 6.873583 7.425496 8.760593 3.755716 2.448394 6.115484 1.390126 2.794172 5.447169 0.000000 2.733494 6.656132 6.390715 5.811027 6.603080 6.740213 6.054221 6.068873 4.538609 4.531360 6.733787 6.881382 8.211898 3.815343 2.441290 6.815219 2.780425 1.392027 5.956505 2.423794 0.000000 1.768013 7.082230 6.808051 6.246862 6.582971 7.601912 6.717366 7.130676 5.278915 5.589859 7.360743 7.689254 9.068755 4.268611 2.805714 6.974346 2.392906 2.401854 6.102178 1.390944 1.390663 0.000000 9.203474 4.560267 5.319339 5.641360 7.317397 2.192568 3.379480 1.091866 3.330900 2.205734 4.154289 2.662032 2.979049 4.592410 5.403992 6.425024 6.769975 5.253839 6.837025 7.775263 6.486737 7.636091 0.000000 9.238961 4.204245 4.050924 4.270978 6.149642 2.174681 2.821792 1.093185 2.994705 2.179736 2.929654 3.456631 2.675411 4.285588 5.235768 5.302770 6.562735 5.249851 5.557370 7.643348 6.541368 7.616983 1.758904 0.000000 6.854890 4.249113 4.924533 4.994969 6.426032 3.032039 3.224246 2.191981 2.145273 1.094359 4.297360 3.153463 4.470951 2.908592 3.266937 5.825425 4.633145 2.961848 5.916820 5.497822 4.173157 5.291922 2.394493 3.026247 0.000000 6.917379 4.509954 4.070972 3.784722 5.625497 3.357628 3.213321 2.200840 2.170732 1.093781 3.643498 4.172220 4.562222 2.976143 3.345617 5.178857 4.725801 3.007119 4.826854 5.585871 4.218396 5.360651 2.799092 2.371847 1.755035 0.000000 9.263636 3.311494 2.055051 2.531832 4.223428 2.723179 2.191193 2.756430 2.855648 3.134953 1.086387 4.218380 2.964685 3.815574 4.994918 3.331312 6.047088 5.483796 3.779760 7.263332 6.797462 7.572104 3.774914 2.235148 4.210202 3.242426 0.000000 10.097534 2.488046 2.071895 3.253658 3.994648 2.901452 2.163028 3.749394 3.466261 4.233039 1.089389 4.147856 2.731950 4.223817 5.616471 2.762670 6.441560 6.434657 4.135202 7.781235 7.775029 8.353567 4.711686 3.546212 5.180939 4.657122 1.770194 0.000000 10.009333 3.932999 5.954374 6.718845 7.793313 2.165005 3.486893 2.768483 3.924318 3.606529 4.713856 1.093110 2.742594 4.978203 5.993067 6.698825 7.134096 6.228514 7.734857 8.255031 7.479239 8.390054 2.467938 3.663189 3.513451 4.613183 4.859842 4.921652 0.000000 9.922299 2.647031 5.239938 6.245995 6.838113 2.187664 2.853494 3.487110 3.648566 4.031911 4.148312 1.093113 2.727077 4.449785 5.656369 5.677137 6.566702 6.279502 7.069569 7.809528 7.566623 8.234238 3.706034 4.314051 4.125567 5.099466 4.675676 4.173159 1.767300 0.000000 8.421295 3.046845 5.174786 5.861020 6.712247 2.202153 2.743719 2.777882 2.716840 2.799468 4.253108 1.093965 3.472873 3.477726 4.402592 5.763544 5.453694 4.775469 6.698508 6.564565 6.006775 6.785366 2.914392 3.830741 2.553911 3.886265 4.611823 4.705597 1.767636 1.769707 0.000000 11.252375 2.977825 4.489946 5.608090 6.397624 2.177598 2.849202 3.510035 4.262057 4.593443 3.146380 2.785782 1.094325 5.310122 6.721091 5.101552 7.701063 7.374882 6.580257 9.040849 8.762258 9.496209 3.969716 3.688704 5.205212 5.388876 3.484721 2.639542 3.165627 2.565338 3.783813 0.000000 11.406954 4.170208 5.431479 6.280395 7.527112 2.161137 3.539803 2.871254 4.570493 4.304197 3.977771 2.680623 1.094029 5.826255 7.078337 6.321004 8.256762 7.410600 7.432260 9.498327 8.766929 9.707827 2.877332 3.032032 4.778430 5.044731 3.879750 3.808088 2.467787 2.974401 3.712998 1.767312 0.000000 11.034884 3.726292 4.082946 4.899300 6.228904 2.192829 2.916644 2.781977 4.093649 4.052262 2.661877 3.471332 1.092393 5.308960 6.621118 5.065440 7.751440 7.057144 6.069647 9.026608 8.433288 9.311127 3.319751 2.445834 4.869019 4.557352 2.413286 2.406255 3.721723 3.770196 4.349050 1.773403 1.762707 0.000000 8.481875 0.965693 3.704253 4.723939 4.805382 2.785221 1.967403 3.936382 2.567490 3.758291 3.202414 2.630525 3.720592 2.780016 4.085606 3.778498 4.711957 5.114476 5.230946 6.051547 6.370462 6.754084 4.645515 4.625632 4.057547 4.664408 4.084508 3.434942 3.710356 2.331696 2.545450 3.486816 4.502980 4.384804 0.000000 6.493757 2.492587 2.924322 3.354078 3.296569 4.027870 2.639397 4.455072 2.065687 3.514095 3.319651 4.356110 5.221230 1.087037 2.142565 2.881152 2.557659 3.456717 3.500849 3.947512 4.582860 4.761900 5.349053 4.943131 3.892384 3.958258 4.059990 4.038883 5.395909 4.513413 3.901659 5.290068 6.116990 5.518523 2.419749 0.000000 9.265493 2.767532 2.128602 3.233690 2.153175 4.799119 3.381667 5.677195 4.111247 5.467491 2.847491 5.576729 5.139265 3.968197 5.142075 1.077165 5.356660 6.362708 3.155636 6.658443 7.496404 7.609995 6.710649 5.728907 6.246867 5.839556 3.820562 2.746216 6.601590 5.357625 5.729155 4.786628 6.220638 5.094333 3.464663 3.165484 0.000000 4.869719 4.665226 4.708707 4.677036 4.088834 6.184998 4.881082 6.388627 3.974795 5.134706 5.452568 6.316389 7.462339 2.636807 2.156869 4.356606 1.084562 3.393142 4.276869 2.135875 3.864950 3.372333 7.184877 6.891564 5.227240 5.326661 6.091212 6.196944 7.298493 6.475742 5.619082 7.539089 8.315589 7.753926 4.394893 2.266713 4.714091 0.000000 4.855659 5.337961 5.195400 4.772360 6.087036 4.854613 4.434258 4.000635 2.933085 2.494209 5.166411 5.142865 6.292499 2.819772 2.169610 5.944517 3.398868 1.079047 5.366383 3.872720 2.122201 3.366743 4.394515 4.478519 2.188033 2.181979 5.079477 6.215042 5.655969 5.976363 4.409584 6.965091 6.774871 6.493992 5.166066 3.870487 6.604568 4.305345 0.000000 7.249350 5.664506 3.136993 2.100321 2.153423 6.629885 5.260954 6.505757 4.850126 5.678844 4.483210 7.695717 7.365848 4.366168 4.554052 3.141887 4.644557 5.229063 1.078794 5.372490 5.887152 5.940833 7.535223 6.252416 6.464805 5.265265 4.627286 5.165188 8.606136 8.030074 7.518323 7.602964 8.360636 6.990591 6.180720 4.233802 4.169004 4.546292 5.576640 0.000000 2.875960 7.044709 6.848921 6.463906 6.033254 8.238160 7.078833 8.136093 5.894979 6.680899 7.646203 8.285159 9.624832 4.610129 3.427815 6.591743 2.153455 3.876858 5.944886 1.082688 3.405015 2.154745 8.797307 8.636070 6.537906 6.632226 8.108504 8.495533 9.150897 8.576985 7.427815 9.826136 10.397797 9.897718 6.700236 4.604156 7.073613 2.464178 4.955349 5.800155 0.000000 2.871616 7.485581 7.173792 6.517586 7.516486 7.271554 6.757457 6.414400 5.229353 4.930494 7.424877 7.408373 8.727877 4.698299 3.420315 7.715302 3.863214 2.151028 6.757143 3.403728 1.082794 2.152351 6.696506 6.848356 4.477824 4.498103 7.359937 8.488075 7.882962 8.184773 6.540307 9.370943 9.191358 8.924503 7.208074 5.552604 8.432374 4.947728 2.440354 6.627857 4.297981 0.000000 C17H20ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4305293 0.1485094 0.1231999 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= 612 RedAO= T EigKep= 1.09D-06 NBF= 612 NBsUse= 608 1.00D-06 EigRej= 6.13D-07 NBFU= 608 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= 629 628 628 629 629 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.84534504075 -1359.84534504065 0.000000000099 -1359.84534504 2 1.354787000361e+03 -7.063231859812e+03 2.409669804732e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 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. PT1578.700S Mon Aug 16 01:04:15 2021 GINC-BELVIS17 PAULAPLA 16-Aug-2021 0 Wavefunction triticonazole_Z CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1359.845345 RMSD=6.519e-09 Dipole=-1.9413606,2.2831576,0.0139936 Quadrupole=-1.8695086,-3.7718704,5.6413789,-5.3206326,1.3691786,-2.1728445 PG=C01 [X(C17H20Cl1N3O1)] 0 6.0144940539 0.1035190941 -0.211453647 0 -2.6044437994 0.2102905164 1.7429843497 0 -2.2447281438 -1.8525904085 -0.2964390226 0 -1.3803395853 -2.2241330413 -1.2819356218 0 -1.1530472756 -3.5743299384 0.5166373403 0 -3.134506931 1.9024302721 -0.0426397814 0 -2.4349104671 0.5559729662 0.3645411076 0 -2.4171541253 2.2340012476 -1.3687824068 0 -0.9798306254 0.7811155655 -0.047081192 0 -0.9499398226 1.7929854228 -1.1695100968 0 -3.0490060876 -0.6415096374 -0.4024386806 0 -2.8130917984 2.9798157605 1.0103745204 0 -4.6537912579 1.7977480609 -0.1968309045 0 0.0292322846 0.1479331572 0.5707674066 0 1.4734970267 0.1932870797 0.3272715461 0 -2.0839468327 -2.6590577415 0.7648324426 0 2.2971877969 -0.5898534508 1.1602456747 0 2.1034228737 0.9467678167 -0.6822347937 0 -0.75568522 -3.2583928683 -0.7470872579 0 3.6784231787 -0.6254877673 1.007375979 0 3.4854130145 0.922871749 -0.8473760505 0 4.2594214484 0.1368954163 -0.0005613057 0 -2.5033407801 3.2942915234 -1.6148057444 0 -2.8726822401 1.6734074236 -2.1893197493 0 -0.3176530849 2.6405198095 -0.8875163992 0 -0.5221945622 1.3735558543 -2.0846435281 0 -3.1493515778 -0.4217794631 -1.4616300013 0 -4.0350106395 -0.8552687123 0.0084999562 0 -3.1854826195 3.9478286096 0.6651705173 0 -3.2956832883 2.75578738 1.9652635319 0 -1.738340902 3.0784505056 1.1890968032 0 -5.1184835688 1.4416787899 0.7277356284 0 -5.071091734 2.7839087269 -0.4209874839 0 -4.9438600886 1.1269617654 -1.0087599634 0 -2.062848468 0.8019672145 2.2807170379 0 -0.2502413952 -0.523283878 1.3788589698 0 -2.6596245639 -2.5557119985 1.6693755341 0 1.8425386812 -1.1854659141 1.9443463118 0 1.5263127292 1.5602017862 -1.3567598766 0 0.0035797687 -3.8040392838 -1.2852166207 0 4.2897464143 -1.235802623 1.6600725807 0 3.950802314 1.5090729879 -1.6298239415 Gaussian 16 16-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C17H20ClN3O)] 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 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/water/CONF9/o #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 triticonazole_Z CONF9 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 39 40 41 42 35 16 14 14 14 12 12 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 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 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1938.9745800268 42 42 42 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 -0.0517953168 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.838400 0.000000 8.488129 2.923033 0.000000 7.826076 4.071239 1.362503 0.000000 8.088902 4.234835 2.194823 2.260433 0.000000 9.325706 2.516497 3.867338 4.652041 5.850972 0.000000 8.481092 1.431204 2.504844 3.398823 4.327321 1.571044 0.000000 8.773315 3.716662 4.228461 4.577935 6.236143 1.543758 2.412572 0.000000 7.028992 2.483857 2.932329 3.273651 4.395189 2.428991 1.528849 2.433859 0.000000 7.230180 3.704717 3.965974 4.041673 5.629602 2.460518 2.467519 1.544967 1.511496 0.000000 9.096075 2.350753 1.457675 2.462247 3.611204 2.570680 1.548979 3.098648 2.536066 3.304731 0.000000 9.364412 2.872372 5.038149 5.864175 6.779111 1.540424 2.536757 2.524558 3.051777 3.103514 3.894316 0.000000 10.801988 3.237704 4.374755 5.297968 6.451625 1.530672 2.603954 2.562486 3.814964 3.829444 2.927044 2.498560 0.000000 6.036323 2.883441 3.150403 3.323567 3.905888 3.669302 2.506197 3.754776 1.341963 2.587188 3.323537 4.036288 5.024122 0.000000 4.573722 4.316727 4.289502 4.071591 4.596687 4.928662 3.925376 4.709382 2.550392 3.266869 4.656436 5.158121 6.355520 1.465349 0.000000 8.612184 3.075851 1.342586 2.207596 1.328871 4.750038 3.258808 5.348398 3.703116 4.984811 2.522769 5.691119 5.233738 3.518861 4.580692 0.000000 4.022523 5.000581 4.934109 4.707369 4.607109 6.096041 4.933439 6.049393 3.751805 4.652905 5.570138 6.235379 7.473848 2.456712 1.409121 4.861306 0.000000 4.028546 5.346784 5.185717 4.748774 5.699317 5.362675 4.673856 4.750151 3.152350 3.205705 5.398929 5.583039 6.827864 2.551552 1.408419 5.712272 2.406966 0.000000 7.577908 4.652970 2.096810 1.321344 1.361878 5.726180 4.313340 5.771774 4.105835 5.072731 3.496596 6.799768 6.408009 3.735759 4.247069 2.099853 4.480966 5.085477 0.000000 2.733903 6.380757 6.187846 5.778209 5.681514 7.342269 6.259547 7.139949 4.978930 5.657702 6.873583 7.425496 8.760593 3.755716 2.448394 6.115484 1.390126 2.794172 5.447169 0.000000 2.733494 6.656132 6.390715 5.811027 6.603080 6.740213 6.054221 6.068873 4.538609 4.531360 6.733787 6.881382 8.211898 3.815343 2.441290 6.815219 2.780425 1.392027 5.956505 2.423794 0.000000 1.768013 7.082230 6.808051 6.246862 6.582971 7.601912 6.717366 7.130676 5.278915 5.589859 7.360743 7.689254 9.068755 4.268611 2.805714 6.974346 2.392906 2.401854 6.102178 1.390944 1.390663 0.000000 9.203474 4.560267 5.319339 5.641360 7.317397 2.192568 3.379480 1.091866 3.330900 2.205734 4.154289 2.662032 2.979049 4.592410 5.403992 6.425024 6.769975 5.253839 6.837025 7.775263 6.486737 7.636091 0.000000 9.238961 4.204245 4.050924 4.270978 6.149642 2.174681 2.821792 1.093185 2.994705 2.179736 2.929654 3.456631 2.675411 4.285588 5.235768 5.302770 6.562735 5.249851 5.557370 7.643348 6.541368 7.616983 1.758904 0.000000 6.854890 4.249113 4.924533 4.994969 6.426032 3.032039 3.224246 2.191981 2.145273 1.094359 4.297360 3.153463 4.470951 2.908592 3.266937 5.825425 4.633145 2.961848 5.916820 5.497822 4.173157 5.291922 2.394493 3.026247 0.000000 6.917379 4.509954 4.070972 3.784722 5.625497 3.357628 3.213321 2.200840 2.170732 1.093781 3.643498 4.172220 4.562222 2.976143 3.345617 5.178857 4.725801 3.007119 4.826854 5.585871 4.218396 5.360651 2.799092 2.371847 1.755035 0.000000 9.263636 3.311494 2.055051 2.531832 4.223428 2.723179 2.191193 2.756430 2.855648 3.134953 1.086387 4.218380 2.964685 3.815574 4.994918 3.331312 6.047088 5.483796 3.779760 7.263332 6.797462 7.572104 3.774914 2.235148 4.210202 3.242426 0.000000 10.097534 2.488046 2.071895 3.253658 3.994648 2.901452 2.163028 3.749394 3.466261 4.233039 1.089389 4.147856 2.731950 4.223817 5.616471 2.762670 6.441560 6.434657 4.135202 7.781235 7.775029 8.353567 4.711686 3.546212 5.180939 4.657122 1.770194 0.000000 10.009333 3.932999 5.954374 6.718845 7.793313 2.165005 3.486893 2.768483 3.924318 3.606529 4.713856 1.093110 2.742594 4.978203 5.993067 6.698825 7.134096 6.228514 7.734857 8.255031 7.479239 8.390054 2.467938 3.663189 3.513451 4.613183 4.859842 4.921652 0.000000 9.922299 2.647031 5.239938 6.245995 6.838113 2.187664 2.853494 3.487110 3.648566 4.031911 4.148312 1.093113 2.727077 4.449785 5.656369 5.677137 6.566702 6.279502 7.069569 7.809528 7.566623 8.234238 3.706034 4.314051 4.125567 5.099466 4.675676 4.173159 1.767300 0.000000 8.421295 3.046845 5.174786 5.861020 6.712247 2.202153 2.743719 2.777882 2.716840 2.799468 4.253108 1.093965 3.472873 3.477726 4.402592 5.763544 5.453694 4.775469 6.698508 6.564565 6.006775 6.785366 2.914392 3.830741 2.553911 3.886265 4.611823 4.705597 1.767636 1.769707 0.000000 11.252375 2.977825 4.489946 5.608090 6.397624 2.177598 2.849202 3.510035 4.262057 4.593443 3.146380 2.785782 1.094325 5.310122 6.721091 5.101552 7.701063 7.374882 6.580257 9.040849 8.762258 9.496209 3.969716 3.688704 5.205212 5.388876 3.484721 2.639542 3.165627 2.565338 3.783813 0.000000 11.406954 4.170208 5.431479 6.280395 7.527112 2.161137 3.539803 2.871254 4.570493 4.304197 3.977771 2.680623 1.094029 5.826255 7.078337 6.321004 8.256762 7.410600 7.432260 9.498327 8.766929 9.707827 2.877332 3.032032 4.778430 5.044731 3.879750 3.808088 2.467787 2.974401 3.712998 1.767312 0.000000 11.034884 3.726292 4.082946 4.899300 6.228904 2.192829 2.916644 2.781977 4.093649 4.052262 2.661877 3.471332 1.092393 5.308960 6.621118 5.065440 7.751440 7.057144 6.069647 9.026608 8.433288 9.311127 3.319751 2.445834 4.869019 4.557352 2.413286 2.406255 3.721723 3.770196 4.349050 1.773403 1.762707 0.000000 8.481875 0.965693 3.704253 4.723939 4.805382 2.785221 1.967403 3.936382 2.567490 3.758291 3.202414 2.630525 3.720592 2.780016 4.085606 3.778498 4.711957 5.114476 5.230946 6.051547 6.370462 6.754084 4.645515 4.625632 4.057547 4.664408 4.084508 3.434942 3.710356 2.331696 2.545450 3.486816 4.502980 4.384804 0.000000 6.493757 2.492587 2.924322 3.354078 3.296569 4.027870 2.639397 4.455072 2.065687 3.514095 3.319651 4.356110 5.221230 1.087037 2.142565 2.881152 2.557659 3.456717 3.500849 3.947512 4.582860 4.761900 5.349053 4.943131 3.892384 3.958258 4.059990 4.038883 5.395909 4.513413 3.901659 5.290068 6.116990 5.518523 2.419749 0.000000 9.265493 2.767532 2.128602 3.233690 2.153175 4.799119 3.381667 5.677195 4.111247 5.467491 2.847491 5.576729 5.139265 3.968197 5.142075 1.077165 5.356660 6.362708 3.155636 6.658443 7.496404 7.609995 6.710649 5.728907 6.246867 5.839556 3.820562 2.746216 6.601590 5.357625 5.729155 4.786628 6.220638 5.094333 3.464663 3.165484 0.000000 4.869719 4.665226 4.708707 4.677036 4.088834 6.184998 4.881082 6.388627 3.974795 5.134706 5.452568 6.316389 7.462339 2.636807 2.156869 4.356606 1.084562 3.393142 4.276869 2.135875 3.864950 3.372333 7.184877 6.891564 5.227240 5.326661 6.091212 6.196944 7.298493 6.475742 5.619082 7.539089 8.315589 7.753926 4.394893 2.266713 4.714091 0.000000 4.855659 5.337961 5.195400 4.772360 6.087036 4.854613 4.434258 4.000635 2.933085 2.494209 5.166411 5.142865 6.292499 2.819772 2.169610 5.944517 3.398868 1.079047 5.366383 3.872720 2.122201 3.366743 4.394515 4.478519 2.188033 2.181979 5.079477 6.215042 5.655969 5.976363 4.409584 6.965091 6.774871 6.493992 5.166066 3.870487 6.604568 4.305345 0.000000 7.249350 5.664506 3.136993 2.100321 2.153423 6.629885 5.260954 6.505757 4.850126 5.678844 4.483210 7.695717 7.365848 4.366168 4.554052 3.141887 4.644557 5.229063 1.078794 5.372490 5.887152 5.940833 7.535223 6.252416 6.464805 5.265265 4.627286 5.165188 8.606136 8.030074 7.518323 7.602964 8.360636 6.990591 6.180720 4.233802 4.169004 4.546292 5.576640 0.000000 2.875960 7.044709 6.848921 6.463906 6.033254 8.238160 7.078833 8.136093 5.894979 6.680899 7.646203 8.285159 9.624832 4.610129 3.427815 6.591743 2.153455 3.876858 5.944886 1.082688 3.405015 2.154745 8.797307 8.636070 6.537906 6.632226 8.108504 8.495533 9.150897 8.576985 7.427815 9.826136 10.397797 9.897718 6.700236 4.604156 7.073613 2.464178 4.955349 5.800155 0.000000 2.871616 7.485581 7.173792 6.517586 7.516486 7.271554 6.757457 6.414400 5.229353 4.930494 7.424877 7.408373 8.727877 4.698299 3.420315 7.715302 3.863214 2.151028 6.757143 3.403728 1.082794 2.152351 6.696506 6.848356 4.477824 4.498103 7.359937 8.488075 7.882962 8.184773 6.540307 9.370943 9.191358 8.924503 7.208074 5.552604 8.432374 4.947728 2.440354 6.627857 4.297981 0.000000 C17H20ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4305293 0.1485094 0.1231999 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= 612 RedAO= T EigKep= 1.09D-06 NBF= 612 NBsUse= 608 1.00D-06 EigRej= 6.13D-07 NBFU= 608 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= 629 628 628 629 629 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.84534504075 -1359.84534504084 -0.000000000090 -1359.84534504 2 1.354787000361e+03 -7.063231859812e+03 2.409669804732e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4107 281.10 0.7313 0.000 84 85 0.67987 84 86 -0.15274 -1359.68325649 2 Singlet-A 4.5854 270.39 0.0880 0.000 83 85 -0.29326 84 85 0.16516 84 86 0.61835 3 Singlet-A 5.1569 240.42 0.0151 0.000 84 87 0.69606 4 Singlet-A 5.4060 229.35 0.0002 0.000 84 88 0.62839 84 89 0.25662 84 90 -0.14006 5 Singlet-A 5.4405 227.89 0.0165 0.000 81 85 -0.17220 82 85 0.66852 83 85 0.11452 6 Singlet-A 5.5088 225.07 0.0191 0.000 81 85 0.62501 82 85 0.11685 83 85 0.21022 84 86 0.10488 7 Singlet-A 5.5427 223.69 0.0705 0.000 80 86 0.12851 81 85 -0.22960 81 86 -0.10419 82 85 -0.15930 82 86 -0.10499 83 85 0.48496 84 86 0.23616 84 89 0.24642 8 Singlet-A 5.5604 222.98 0.0206 0.000 83 85 -0.22620 84 86 -0.11178 84 88 -0.26037 84 89 0.57713 9 Singlet-A 5.7671 214.98 0.0186 0.000 80 85 -0.18232 84 90 0.62859 84 92 0.16820 10 Singlet-A 5.8547 211.77 0.0109 0.000 80 85 0.42682 84 90 0.23105 84 91 -0.37103 84 92 -0.26034 84 93 0.18287 PT40592.900S Mon Aug 16 01:52:32 2021 GINC-BELVIS17 PAULAPLA 16-Aug-2021 0 Electronic spectrum triticonazole_Z CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1359.845345 RMSD=6.512e-09 PG=C01 [X(C17H20Cl1N3O1)] 0 6.0144940539 0.1035190941 -0.211453647 0 -2.6044437994 0.2102905164 1.7429843497 0 -2.2447281438 -1.8525904085 -0.2964390226 0 -1.3803395853 -2.2241330413 -1.2819356218 0 -1.1530472756 -3.5743299384 0.5166373403 0 -3.134506931 1.9024302721 -0.0426397814 0 -2.4349104671 0.5559729662 0.3645411076 0 -2.4171541253 2.2340012476 -1.3687824068 0 -0.9798306254 0.7811155655 -0.047081192 0 -0.9499398226 1.7929854228 -1.1695100968 0 -3.0490060876 -0.6415096374 -0.4024386806 0 -2.8130917984 2.9798157605 1.0103745204 0 -4.6537912579 1.7977480609 -0.1968309045 0 0.0292322846 0.1479331572 0.5707674066 0 1.4734970267 0.1932870797 0.3272715461 0 -2.0839468327 -2.6590577415 0.7648324426 0 2.2971877969 -0.5898534508 1.1602456747 0 2.1034228737 0.9467678167 -0.6822347937 0 -0.75568522 -3.2583928683 -0.7470872579 0 3.6784231787 -0.6254877673 1.007375979 0 3.4854130145 0.922871749 -0.8473760505 0 4.2594214484 0.1368954163 -0.0005613057 0 -2.5033407801 3.2942915234 -1.6148057444 0 -2.8726822401 1.6734074236 -2.1893197493 0 -0.3176530849 2.6405198095 -0.8875163992 0 -0.5221945622 1.3735558543 -2.0846435281 0 -3.1493515778 -0.4217794631 -1.4616300013 0 -4.0350106395 -0.8552687123 0.0084999562 0 -3.1854826195 3.9478286096 0.6651705173 0 -3.2956832883 2.75578738 1.9652635319 0 -1.738340902 3.0784505056 1.1890968032 0 -5.1184835688 1.4416787899 0.7277356284 0 -5.071091734 2.7839087269 -0.4209874839 0 -4.9438600886 1.1269617654 -1.0087599634 0 -2.062848468 0.8019672145 2.2807170379 0 -0.2502413952 -0.523283878 1.3788589698 0 -2.6596245639 -2.5557119985 1.6693755341 0 1.8425386812 -1.1854659141 1.9443463118 0 1.5263127292 1.5602017862 -1.3567598766 0 0.0035797687 -3.8040392838 -1.2852166207 0 4.2897464143 -1.235802623 1.6600725807 0 3.950802314 1.5090729879 -1.6298239415 Gaussian 16 16-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C17H20ClN3O)] 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 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/water/CONF9/o #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 triticonazole_Z CONF9 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 39 40 41 42 35 16 14 14 14 12 12 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 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 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1178 A 1046 A 1046 1513 1178 84 84 1938.9745800268 42 42 42 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 -0.0517953168 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.838400 0.000000 8.488129 2.923033 0.000000 7.826076 4.071239 1.362503 0.000000 8.088902 4.234835 2.194823 2.260433 0.000000 9.325706 2.516497 3.867338 4.652041 5.850972 0.000000 8.481092 1.431204 2.504844 3.398823 4.327321 1.571044 0.000000 8.773315 3.716662 4.228461 4.577935 6.236143 1.543758 2.412572 0.000000 7.028992 2.483857 2.932329 3.273651 4.395189 2.428991 1.528849 2.433859 0.000000 7.230180 3.704717 3.965974 4.041673 5.629602 2.460518 2.467519 1.544967 1.511496 0.000000 9.096075 2.350753 1.457675 2.462247 3.611204 2.570680 1.548979 3.098648 2.536066 3.304731 0.000000 9.364412 2.872372 5.038149 5.864175 6.779111 1.540424 2.536757 2.524558 3.051777 3.103514 3.894316 0.000000 10.801988 3.237704 4.374755 5.297968 6.451625 1.530672 2.603954 2.562486 3.814964 3.829444 2.927044 2.498560 0.000000 6.036323 2.883441 3.150403 3.323567 3.905888 3.669302 2.506197 3.754776 1.341963 2.587188 3.323537 4.036288 5.024122 0.000000 4.573722 4.316727 4.289502 4.071591 4.596687 4.928662 3.925376 4.709382 2.550392 3.266869 4.656436 5.158121 6.355520 1.465349 0.000000 8.612184 3.075851 1.342586 2.207596 1.328871 4.750038 3.258808 5.348398 3.703116 4.984811 2.522769 5.691119 5.233738 3.518861 4.580692 0.000000 4.022523 5.000581 4.934109 4.707369 4.607109 6.096041 4.933439 6.049393 3.751805 4.652905 5.570138 6.235379 7.473848 2.456712 1.409121 4.861306 0.000000 4.028546 5.346784 5.185717 4.748774 5.699317 5.362675 4.673856 4.750151 3.152350 3.205705 5.398929 5.583039 6.827864 2.551552 1.408419 5.712272 2.406966 0.000000 7.577908 4.652970 2.096810 1.321344 1.361878 5.726180 4.313340 5.771774 4.105835 5.072731 3.496596 6.799768 6.408009 3.735759 4.247069 2.099853 4.480966 5.085477 0.000000 2.733903 6.380757 6.187846 5.778209 5.681514 7.342269 6.259547 7.139949 4.978930 5.657702 6.873583 7.425496 8.760593 3.755716 2.448394 6.115484 1.390126 2.794172 5.447169 0.000000 2.733494 6.656132 6.390715 5.811027 6.603080 6.740213 6.054221 6.068873 4.538609 4.531360 6.733787 6.881382 8.211898 3.815343 2.441290 6.815219 2.780425 1.392027 5.956505 2.423794 0.000000 1.768013 7.082230 6.808051 6.246862 6.582971 7.601912 6.717366 7.130676 5.278915 5.589859 7.360743 7.689254 9.068755 4.268611 2.805714 6.974346 2.392906 2.401854 6.102178 1.390944 1.390663 0.000000 9.203474 4.560267 5.319339 5.641360 7.317397 2.192568 3.379480 1.091866 3.330900 2.205734 4.154289 2.662032 2.979049 4.592410 5.403992 6.425024 6.769975 5.253839 6.837025 7.775263 6.486737 7.636091 0.000000 9.238961 4.204245 4.050924 4.270978 6.149642 2.174681 2.821792 1.093185 2.994705 2.179736 2.929654 3.456631 2.675411 4.285588 5.235768 5.302770 6.562735 5.249851 5.557370 7.643348 6.541368 7.616983 1.758904 0.000000 6.854890 4.249113 4.924533 4.994969 6.426032 3.032039 3.224246 2.191981 2.145273 1.094359 4.297360 3.153463 4.470951 2.908592 3.266937 5.825425 4.633145 2.961848 5.916820 5.497822 4.173157 5.291922 2.394493 3.026247 0.000000 6.917379 4.509954 4.070972 3.784722 5.625497 3.357628 3.213321 2.200840 2.170732 1.093781 3.643498 4.172220 4.562222 2.976143 3.345617 5.178857 4.725801 3.007119 4.826854 5.585871 4.218396 5.360651 2.799092 2.371847 1.755035 0.000000 9.263636 3.311494 2.055051 2.531832 4.223428 2.723179 2.191193 2.756430 2.855648 3.134953 1.086387 4.218380 2.964685 3.815574 4.994918 3.331312 6.047088 5.483796 3.779760 7.263332 6.797462 7.572104 3.774914 2.235148 4.210202 3.242426 0.000000 10.097534 2.488046 2.071895 3.253658 3.994648 2.901452 2.163028 3.749394 3.466261 4.233039 1.089389 4.147856 2.731950 4.223817 5.616471 2.762670 6.441560 6.434657 4.135202 7.781235 7.775029 8.353567 4.711686 3.546212 5.180939 4.657122 1.770194 0.000000 10.009333 3.932999 5.954374 6.718845 7.793313 2.165005 3.486893 2.768483 3.924318 3.606529 4.713856 1.093110 2.742594 4.978203 5.993067 6.698825 7.134096 6.228514 7.734857 8.255031 7.479239 8.390054 2.467938 3.663189 3.513451 4.613183 4.859842 4.921652 0.000000 9.922299 2.647031 5.239938 6.245995 6.838113 2.187664 2.853494 3.487110 3.648566 4.031911 4.148312 1.093113 2.727077 4.449785 5.656369 5.677137 6.566702 6.279502 7.069569 7.809528 7.566623 8.234238 3.706034 4.314051 4.125567 5.099466 4.675676 4.173159 1.767300 0.000000 8.421295 3.046845 5.174786 5.861020 6.712247 2.202153 2.743719 2.777882 2.716840 2.799468 4.253108 1.093965 3.472873 3.477726 4.402592 5.763544 5.453694 4.775469 6.698508 6.564565 6.006775 6.785366 2.914392 3.830741 2.553911 3.886265 4.611823 4.705597 1.767636 1.769707 0.000000 11.252375 2.977825 4.489946 5.608090 6.397624 2.177598 2.849202 3.510035 4.262057 4.593443 3.146380 2.785782 1.094325 5.310122 6.721091 5.101552 7.701063 7.374882 6.580257 9.040849 8.762258 9.496209 3.969716 3.688704 5.205212 5.388876 3.484721 2.639542 3.165627 2.565338 3.783813 0.000000 11.406954 4.170208 5.431479 6.280395 7.527112 2.161137 3.539803 2.871254 4.570493 4.304197 3.977771 2.680623 1.094029 5.826255 7.078337 6.321004 8.256762 7.410600 7.432260 9.498327 8.766929 9.707827 2.877332 3.032032 4.778430 5.044731 3.879750 3.808088 2.467787 2.974401 3.712998 1.767312 0.000000 11.034884 3.726292 4.082946 4.899300 6.228904 2.192829 2.916644 2.781977 4.093649 4.052262 2.661877 3.471332 1.092393 5.308960 6.621118 5.065440 7.751440 7.057144 6.069647 9.026608 8.433288 9.311127 3.319751 2.445834 4.869019 4.557352 2.413286 2.406255 3.721723 3.770196 4.349050 1.773403 1.762707 0.000000 8.481875 0.965693 3.704253 4.723939 4.805382 2.785221 1.967403 3.936382 2.567490 3.758291 3.202414 2.630525 3.720592 2.780016 4.085606 3.778498 4.711957 5.114476 5.230946 6.051547 6.370462 6.754084 4.645515 4.625632 4.057547 4.664408 4.084508 3.434942 3.710356 2.331696 2.545450 3.486816 4.502980 4.384804 0.000000 6.493757 2.492587 2.924322 3.354078 3.296569 4.027870 2.639397 4.455072 2.065687 3.514095 3.319651 4.356110 5.221230 1.087037 2.142565 2.881152 2.557659 3.456717 3.500849 3.947512 4.582860 4.761900 5.349053 4.943131 3.892384 3.958258 4.059990 4.038883 5.395909 4.513413 3.901659 5.290068 6.116990 5.518523 2.419749 0.000000 9.265493 2.767532 2.128602 3.233690 2.153175 4.799119 3.381667 5.677195 4.111247 5.467491 2.847491 5.576729 5.139265 3.968197 5.142075 1.077165 5.356660 6.362708 3.155636 6.658443 7.496404 7.609995 6.710649 5.728907 6.246867 5.839556 3.820562 2.746216 6.601590 5.357625 5.729155 4.786628 6.220638 5.094333 3.464663 3.165484 0.000000 4.869719 4.665226 4.708707 4.677036 4.088834 6.184998 4.881082 6.388627 3.974795 5.134706 5.452568 6.316389 7.462339 2.636807 2.156869 4.356606 1.084562 3.393142 4.276869 2.135875 3.864950 3.372333 7.184877 6.891564 5.227240 5.326661 6.091212 6.196944 7.298493 6.475742 5.619082 7.539089 8.315589 7.753926 4.394893 2.266713 4.714091 0.000000 4.855659 5.337961 5.195400 4.772360 6.087036 4.854613 4.434258 4.000635 2.933085 2.494209 5.166411 5.142865 6.292499 2.819772 2.169610 5.944517 3.398868 1.079047 5.366383 3.872720 2.122201 3.366743 4.394515 4.478519 2.188033 2.181979 5.079477 6.215042 5.655969 5.976363 4.409584 6.965091 6.774871 6.493992 5.166066 3.870487 6.604568 4.305345 0.000000 7.249350 5.664506 3.136993 2.100321 2.153423 6.629885 5.260954 6.505757 4.850126 5.678844 4.483210 7.695717 7.365848 4.366168 4.554052 3.141887 4.644557 5.229063 1.078794 5.372490 5.887152 5.940833 7.535223 6.252416 6.464805 5.265265 4.627286 5.165188 8.606136 8.030074 7.518323 7.602964 8.360636 6.990591 6.180720 4.233802 4.169004 4.546292 5.576640 0.000000 2.875960 7.044709 6.848921 6.463906 6.033254 8.238160 7.078833 8.136093 5.894979 6.680899 7.646203 8.285159 9.624832 4.610129 3.427815 6.591743 2.153455 3.876858 5.944886 1.082688 3.405015 2.154745 8.797307 8.636070 6.537906 6.632226 8.108504 8.495533 9.150897 8.576985 7.427815 9.826136 10.397797 9.897718 6.700236 4.604156 7.073613 2.464178 4.955349 5.800155 0.000000 2.871616 7.485581 7.173792 6.517586 7.516486 7.271554 6.757457 6.414400 5.229353 4.930494 7.424877 7.408373 8.727877 4.698299 3.420315 7.715302 3.863214 2.151028 6.757143 3.403728 1.082794 2.152351 6.696506 6.848356 4.477824 4.498103 7.359937 8.488075 7.882962 8.184773 6.540307 9.370943 9.191358 8.924503 7.208074 5.552604 8.432374 4.947728 2.440354 6.627857 4.297981 0.000000 C17H20ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4305293 0.1485094 0.1231999 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= 1046 RedAO= T EigKep= 1.17D-06 NBF= 1046 NBsUse= 1041 1.00D-06 EigRej= 6.51D-07 NBFU= 1041 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= 1156 1156 1156 1156 1156 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.85096350418 -1359.90833764536 -0.057374141183 -1359.90830277583 0.000034869529 -1359.90861474787 -0.000311972035 -1359.90864434777 -0.000029599904 -1359.90864834623 -0.000003998454 -1359.90864863667 -0.000000290439 -1359.90864866252 -0.000000025857 -1359.90864866669 -0.000000004170 -1359.90864866673 -0.000000000037 -1359.90864866695 -0.000000000219 -1359.90864866695 -0.000000000006 -1359.90864867 12 1.354498546873e+03 -7.063298195776e+03 2.409961290558e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772068531 LenY= 3770679669 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. PT41813.400S Mon Aug 16 02:45:24 2021 GINC-BELVIS17 PAULAPLA 16-Aug-2021 0 Single Point triticonazole_Z CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1359.9086487 RMSD=3.509e-09 Dipole=-1.9573582,2.2498482,0.0295026 Quadrupole=-2.0560092,-3.6544086,5.7104178,-5.1464582,1.3204431,-2.1058257 PG=C01 [X(C17H20Cl1N3O1)] 0 6.0144940539 0.1035190941 -0.211453647 0 -2.6044437994 0.2102905164 1.7429843497 0 -2.2447281438 -1.8525904085 -0.2964390226 0 -1.3803395853 -2.2241330413 -1.2819356218 0 -1.1530472756 -3.5743299384 0.5166373403 0 -3.134506931 1.9024302721 -0.0426397814 0 -2.4349104671 0.5559729662 0.3645411076 0 -2.4171541253 2.2340012476 -1.3687824068 0 -0.9798306254 0.7811155655 -0.047081192 0 -0.9499398226 1.7929854228 -1.1695100968 0 -3.0490060876 -0.6415096374 -0.4024386806 0 -2.8130917984 2.9798157605 1.0103745204 0 -4.6537912579 1.7977480609 -0.1968309045 0 0.0292322846 0.1479331572 0.5707674066 0 1.4734970267 0.1932870797 0.3272715461 0 -2.0839468327 -2.6590577415 0.7648324426 0 2.2971877969 -0.5898534508 1.1602456747 0 2.1034228737 0.9467678167 -0.6822347937 0 -0.75568522 -3.2583928683 -0.7470872579 0 3.6784231787 -0.6254877673 1.007375979 0 3.4854130145 0.922871749 -0.8473760505 0 4.2594214484 0.1368954163 -0.0005613057 0 -2.5033407801 3.2942915234 -1.6148057444 0 -2.8726822401 1.6734074236 -2.1893197493 0 -0.3176530849 2.6405198095 -0.8875163992 0 -0.5221945622 1.3735558543 -2.0846435281 0 -3.1493515778 -0.4217794631 -1.4616300013 0 -4.0350106395 -0.8552687123 0.0084999562 0 -3.1854826195 3.9478286096 0.6651705173 0 -3.2956832883 2.75578738 1.9652635319 0 -1.738340902 3.0784505056 1.1890968032 0 -5.1184835688 1.4416787899 0.7277356284 0 -5.071091734 2.7839087269 -0.4209874839 0 -4.9438600886 1.1269617654 -1.0087599634 0 -2.062848468 0.8019672145 2.2807170379 0 -0.2502413952 -0.523283878 1.3788589698 0 -2.6596245639 -2.5557119985 1.6693755341 0 1.8425386812 -1.1854659141 1.9443463118 0 1.5263127292 1.5602017862 -1.3567598766 0 0.0035797687 -3.8040392838 -1.2852166207 0 4.2897464143 -1.235802623 1.6600725807 0 3.950802314 1.5090729879 -1.6298239415