Gaussian 16 GINC-BELVIS25 PAULAPLA Optimization pyrisoxazole_RS CONF28 octanol EM64L-G16RevC.01 28-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 76 76 550 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C16H17ClN2O)] C1[X(C16H17ClN2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 271.63699999999983 0 1 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2905278/Gau-21995.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2905278/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/octanol/CONF28/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 pyrisoxazole_RS CONF28 octanol 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 35 16 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 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 -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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 3 7 5 11 13 19 6 8 9 7 21 22 10 23 12 13 24 25 26 14 15 27 28 29 16 30 31 17 32 18 33 19 34 20 35 20 36 37 1.734 1.4235 1.41 1.4741 1.4416 1.324 1.3292 1.5432 1.5164 1.5282 1.5441 1.0895 1.0896 1.5086 1.093 1.3877 1.3967 1.0907 1.0908 1.09 1.3908 1.3914 1.0955 1.0899 1.0902 1.3884 1.0816 1.0841 1.3876 1.0813 1.3862 1.084 1.3824 1.0815 1.3853 1.0818 1.3855 1.0816 1.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 5 13 3 3 3 6 6 8 5 5 5 7 7 21 2 2 2 6 6 10 5 5 12 5 5 5 24 24 25 7 7 14 3 3 3 27 27 28 8 8 16 4 4 8 10 10 17 10 10 18 12 12 19 14 14 20 15 15 20 4 4 16 1 1 17 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 5 11 11 19 6 8 9 8 9 9 7 21 22 21 22 22 6 10 23 10 23 23 12 13 13 24 25 26 25 26 26 14 15 15 27 28 29 28 29 29 16 30 30 8 31 31 17 32 32 18 33 33 19 34 34 20 35 35 20 36 36 16 37 37 17 18 18 105.3524 103.881 107.0421 116.7257 118.0252 99.9366 107.6561 113.9432 111.5425 110.13 112.9249 103.6215 111.3773 111.5882 112.098 110.999 107.2303 105.1924 113.1152 106.2684 112.4913 110.8437 108.7429 123.3471 119.9006 116.7343 112.7578 110.7449 110.7838 107.8289 107.5861 106.8931 122.5265 118.8427 118.6151 114.4971 108.3613 109.4904 108.5294 108.4113 107.3163 119.5022 121.2556 119.242 124.2705 116.0546 119.6747 120.7716 120.6537 118.5715 121.3318 119.9578 118.7102 118.6742 120.9123 120.4135 119.4627 119.9505 120.5867 118.9551 120.2398 120.804 122.7932 116.6795 120.5273 119.599 119.5401 120.8608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 3 3 3 2 2 2 11 11 11 2 2 2 5 5 5 19 19 13 13 3 3 3 8 8 8 9 9 9 3 3 6 6 9 9 3 3 3 6 6 6 8 8 8 5 5 5 21 21 21 22 22 22 2 2 6 6 23 23 5 5 13 13 5 5 12 12 7 7 15 15 7 7 14 14 8 8 30 30 10 10 32 32 10 10 33 33 12 12 34 34 14 14 35 35 15 15 36 36 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 7 7 7 5 5 5 5 5 5 11 11 11 11 11 11 13 13 19 19 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 11 6 10 23 6 8 9 6 8 9 27 28 29 27 28 29 8 31 16 37 7 21 22 7 21 22 7 21 22 12 13 12 13 12 13 24 25 26 24 25 26 24 25 26 2 10 23 2 10 23 2 10 23 14 15 14 15 14 15 16 30 16 30 4 31 4 31 17 32 17 32 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 4 37 4 37 1 18 1 18 1 17 1 17 47.4242 171.499 -29.2894 93.8659 -146.8916 -43.625 -160.1746 73.7673 -161.1688 82.2816 -43.7765 -53.7871 -175.0656 68.1812 62.0159 -59.2626 -176.0158 -0.0578 -179.9006 0.0538 -179.8958 24.8633 145.5626 -94.6368 138.4543 -100.8464 18.9542 -95.3374 25.3619 145.1626 -139.5254 42.0686 111.791 -66.615 -12.8677 168.7262 68.4914 -52.4348 -170.8669 179.8282 58.9021 -59.5301 -54.7466 -175.6727 65.8952 1.7085 -121.8453 116.1649 -118.5021 117.9441 -4.0458 121.6111 -1.9427 -123.9325 -24.8326 156.6284 94.1881 -84.3509 -142.6389 38.8221 -178.2685 1.5563 0.1843 -179.9909 178.4474 -1.7152 -0.0617 179.7757 -178.0005 1.3393 0.5417 179.8815 177.9796 -2.18 -0.6172 179.2232 -0.1907 179.784 179.981 -0.0443 -0.1385 179.839 -179.4919 0.4857 0.2832 179.8976 -179.5592 0.0552 0.0699 -179.9823 -179.9049 0.0428 179.9456 -0.2076 -0.0317 179.815 179.9833 0.1365 0.3712 -179.4756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 570 A 550 A 873 570 1639.2281941804 37 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= 550 RedAO= T EigKep= 1.13D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 8.22D-07 NBFU= 548 Berny optimization. local minimum Step number 27 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00128 0.00278 0.00511 0.01025 0.01226 0.01509 0.01583 0.01964 0.02144 0.02183 0.02242 0.02245 0.02253 0.02266 0.02277 0.02281 0.02285 0.02307 0.02350 0.02422 0.02565 0.02726 0.03236 0.03998 0.04537 0.05029 0.05107 0.05371 0.05603 0.05723 0.06772 0.06960 0.07338 0.07952 0.08071 0.08692 0.09025 0.11620 0.14720 0.15608 0.15694 0.15867 0.15886 0.15989 0.15997 0.16000 0.16029 0.16038 0.16055 0.16116 0.16146 0.16327 0.16508 0.17144 0.19819 0.20271 0.20973 0.21953 0.22029 0.23108 0.23385 0.23668 0.24408 0.24907 0.25157 0.26522 0.28093 0.29217 0.30265 0.31884 0.32527 0.33961 0.34352 0.34528 0.34761 0.34786 0.34847 0.34897 0.34950 0.35057 0.35131 0.35520 0.35547 0.35626 0.35794 0.35803 0.35835 0.35965 0.36216 0.37469 0.39038 0.41146 0.43350 0.43388 0.43482 0.46419 0.46695 0.46858 0.47529 0.47887 0.48620 0.53077 0.57606 0.60491 -2.74097844e-10 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 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 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 3.34402 2.76983 2.72524 2.82861 2.74879 2.52510 2.53550 2.92345 2.88379 2.90278 2.92779 2.05960 2.05862 2.85751 2.06431 2.63544 2.65163 2.06298 2.06272 2.06367 2.64255 2.63828 2.07266 2.06388 2.06303 2.63519 2.04531 2.04876 2.63053 2.04735 2.63600 2.05093 2.62423 2.04805 2.63090 2.04661 2.62602 2.04656 2.05194 1.85659 1.79872 1.84232 2.03719 2.05322 1.72692 1.88188 1.98228 1.95646 1.92290 1.97856 1.81014 1.95442 1.93055 1.95643 1.92140 1.89061 1.83963 1.95243 1.84654 1.97687 1.93438 1.90902 2.15115 2.09268 2.03933 1.95805 1.91819 1.92540 1.88884 1.88885 1.88248 2.10832 2.09718 2.07719 1.97965 1.88191 1.89529 1.91113 1.90108 1.89299 2.08522 2.11466 2.08330 2.17042 2.02522 2.08754 2.10856 2.08711 2.08750 2.11161 2.09243 2.07914 2.07429 2.10923 2.09966 2.07545 2.10557 2.10216 2.07202 2.10634 2.10480 2.14387 2.03282 2.10649 2.07986 2.08181 2.12150 0.73368 2.87936 -0.31572 1.83990 -2.36599 -0.81722 -2.85547 1.21990 -2.82700 1.41794 -0.78988 -0.92402 -3.04336 1.19205 1.06130 -1.05804 -3.10581 -0.00272 -3.13951 -0.00027 -3.14107 0.61258 2.72558 -1.44693 2.59307 -1.57712 0.53355 -1.46937 0.64362 2.75429 -2.35205 0.79785 2.04849 -1.08479 -0.14206 3.00784 1.19768 -0.90463 -2.97819 3.11655 1.01423 -1.05933 -0.95824 -3.06056 1.14907 -0.19819 -2.33820 1.79176 -2.30983 1.83334 -0.31988 1.86767 -0.27234 -2.42557 -0.66547 2.51071 1.41065 -1.69637 -2.70543 0.47075 -3.13204 0.00983 0.00148 -3.13983 3.13590 -0.01066 0.00210 3.13873 -3.10425 0.04286 0.00315 -3.13292 3.09868 -0.04653 -0.00894 3.12903 -0.00420 3.14034 3.13712 -0.00153 0.00450 -3.13814 3.14058 -0.00207 0.00687 3.14013 -3.13113 0.00212 0.00370 -3.13872 -3.14083 -0.00006 3.14073 -0.00667 0.00018 3.13598 3.13683 0.00105 0.00357 -3.13221 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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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0.00000 -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 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00007 0.00005 0.00006 0.00005 0.00006 0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00005 0.00004 0.00005 0.00005 0.00006 0.00005 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 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 -0.00001 -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 0.00001 0.00001 3.34401 2.76982 2.72525 2.82861 2.74878 2.52509 2.53550 2.92345 2.88379 2.90278 2.92778 2.05960 2.05862 2.85751 2.06431 2.63544 2.65164 2.06298 2.06272 2.06367 2.64255 2.63827 2.07266 2.06388 2.06303 2.63519 2.04531 2.04876 2.63053 2.04735 2.63601 2.05093 2.62423 2.04805 2.63091 2.04661 2.62602 2.04656 2.05194 1.85658 1.79872 1.84232 2.03719 2.05322 1.72692 1.88188 1.98228 1.95647 1.92290 1.97856 1.81014 1.95442 1.93055 1.95643 1.92140 1.89060 1.83963 1.95243 1.84653 1.97688 1.93439 1.90902 2.15115 2.09268 2.03933 1.95805 1.91819 1.92540 1.88884 1.88885 1.88248 2.10832 2.09717 2.07718 1.97965 1.88191 1.89529 1.91113 1.90108 1.89298 2.08522 2.11466 2.08330 2.17042 2.02522 2.08754 2.10856 2.08711 2.08750 2.11161 2.09243 2.07914 2.07429 2.10923 2.09966 2.07546 2.10557 2.10216 2.07202 2.10633 2.10480 2.14387 2.03282 2.10649 2.07986 2.08181 2.12149 0.73369 2.87938 -0.31573 1.83989 -2.36601 -0.81723 -2.85549 1.21989 -2.82700 1.41793 -0.78988 -0.92404 -3.04339 1.19203 1.06128 -1.05807 -3.10584 -0.00273 -3.13950 -0.00027 -3.14107 0.61258 2.72557 -1.44695 2.59307 -1.57712 0.53354 -1.46938 0.64362 2.75428 -2.35199 0.79791 2.04855 -1.08474 -0.14200 3.00789 1.19767 -0.90465 -2.97821 3.11653 1.01421 -1.05934 -0.95825 -3.06057 1.14906 -0.19817 -2.33818 1.79177 -2.30981 1.83336 -0.31987 1.86769 -0.27232 -2.42555 -0.66542 2.51075 1.41070 -1.69632 -2.70537 0.47080 -3.13206 0.00982 0.00147 -3.13984 3.13593 -0.01065 0.00211 3.13872 -3.10425 0.04286 0.00315 -3.13292 3.09869 -0.04653 -0.00894 3.12903 -0.00420 3.14034 3.13712 -0.00153 0.00450 -3.13814 3.14057 -0.00208 0.00687 3.14012 -3.13113 0.00212 0.00370 -3.13872 -3.14082 -0.00006 3.14072 -0.00667 0.00018 3.13598 3.13683 0.00105 0.00358 -3.13221 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000242 0.000046 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.423823e-10 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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 3 7 5 11 13 19 6 8 9 7 21 22 10 23 12 13 24 25 26 14 15 27 28 29 16 30 31 17 32 18 33 19 34 20 35 20 36 37 1.7696 1.4657 1.4421 1.4968 1.4546 1.3362 1.3417 1.547 1.526 1.5361 1.5493 1.0899 1.0894 1.5121 1.0924 1.3946 1.4032 1.0917 1.0915 1.092 1.3984 1.3961 1.0968 1.0922 1.0917 1.3945 1.0823 1.0842 1.392 1.0834 1.3949 1.0853 1.3887 1.0838 1.3922 1.083 1.3896 1.083 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 2 5 13 3 3 3 6 6 8 5 5 5 7 7 21 2 2 2 6 6 10 5 5 12 5 5 5 24 24 25 7 7 14 3 3 3 27 27 28 8 8 16 4 4 8 10 10 17 10 10 18 12 12 19 14 14 20 15 15 20 4 4 16 1 1 17 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 5 11 11 19 6 8 9 8 9 9 7 21 22 21 22 22 6 10 23 10 23 23 12 13 13 24 25 26 25 26 26 14 15 15 27 28 29 28 29 29 16 30 30 8 31 31 17 32 32 18 33 33 19 34 34 20 35 35 20 36 36 16 37 37 17 18 18 106.3747 103.0592 105.557 116.7226 117.641 98.9454 107.8236 113.5761 112.0968 110.1742 113.3634 103.7134 111.98 110.6122 112.095 110.0878 108.3239 105.403 111.866 105.799 113.2665 110.8321 109.3787 123.2517 119.9015 116.8451 112.1882 109.9041 110.3173 108.2225 108.2232 107.8583 120.7976 120.1593 119.014 113.4254 107.8253 108.5924 109.4998 108.924 108.4601 119.4745 121.1609 119.3646 124.3557 116.0366 119.6072 120.8115 119.5828 119.6049 120.9864 119.8872 119.1261 118.8482 120.8498 120.3018 118.9147 120.6403 120.4449 118.718 120.6842 120.596 122.8349 116.4721 120.693 119.1673 119.279 121.5528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 3 3 3 2 2 2 11 11 11 2 2 2 5 5 5 19 19 13 13 3 3 3 8 8 8 9 9 9 3 3 6 6 9 9 3 3 3 6 6 6 8 8 8 5 5 5 21 21 21 22 22 22 2 2 6 6 23 23 5 5 13 13 5 5 12 12 7 7 15 15 7 7 14 14 8 8 30 30 10 10 32 32 10 10 33 33 12 12 34 34 14 14 35 35 15 15 36 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 7 7 7 5 5 5 5 5 5 11 11 11 11 11 11 13 13 19 19 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 11 6 10 23 6 8 9 6 8 9 27 28 29 27 28 29 8 31 16 37 7 21 22 7 21 22 7 21 22 12 13 12 13 12 13 24 25 26 24 25 26 24 25 26 2 10 23 2 10 23 2 10 23 14 15 14 15 14 15 16 30 16 30 4 31 4 31 17 32 17 32 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 4 37 4 37 1 18 1 18 1 17 1 42.0368 164.9754 -18.0892 105.4185 -135.5612 -46.8235 -163.6065 69.895 -161.9752 81.2418 -45.2566 -52.9423 -174.3718 68.2996 60.8082 -60.6214 -177.9499 -0.1561 -179.8808 -0.0155 -179.97 35.0985 156.1642 -82.9033 148.5721 -90.3622 30.5703 -84.1888 36.8769 157.8094 -134.7626 45.7137 117.37 -62.1537 -8.1397 172.3366 68.6223 -51.8316 -170.6376 178.565 58.1111 -60.6949 -54.903 -175.3569 65.8371 -11.3553 -133.9688 102.6606 -132.3437 105.0429 -18.3278 107.0094 -15.604 -138.9747 -38.1284 143.853 80.824 -97.1946 -155.0096 26.9717 -179.4526 0.5635 0.0846 -179.8993 179.6739 -0.6106 0.1204 179.8359 -177.8604 2.4558 0.1806 -179.5032 177.5414 -2.6658 -0.5124 179.2804 -0.2405 179.9284 179.7437 -0.0874 0.258 -179.8023 179.9417 -0.1185 0.3939 179.9159 -179.4005 0.1216 0.2119 -179.8355 -179.9561 -0.0035 179.9504 -0.382 0.0105 179.6782 179.7272 0.0599 0.2047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0413194731 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.739499 0.000000 7.160864 1.423486 0.000000 7.923920 5.353078 4.105097 0.000000 7.725100 2.281672 1.474079 3.768328 0.000000 6.733988 2.348044 2.310708 4.360284 1.543178 0.000000 6.022080 1.409954 2.253228 5.343271 2.426521 1.544105 0.000000 8.081190 3.596205 2.414212 2.405487 1.516425 2.529719 3.671436 0.000000 9.049579 2.952003 2.517279 4.937529 1.528193 2.517932 3.260320 2.537772 0.000000 4.514589 2.435994 3.118714 5.513124 3.545665 2.538207 1.508634 4.440014 4.657777 0.000000 8.251169 2.303751 1.441576 4.699649 2.482409 3.657713 3.518544 3.148725 2.921185 4.392249 0.000000 9.356139 4.791977 3.636890 2.770319 2.557098 3.569108 4.867730 1.387686 2.899388 5.744712 4.077190 0.000000 7.325140 4.040454 2.826374 1.323991 2.522300 3.141874 4.055997 1.396713 3.830700 4.359192 3.603354 2.370715 0.000000 3.990950 2.862250 3.213104 5.243295 4.027069 3.429412 2.542943 4.650356 5.316599 1.390775 4.284752 6.029386 4.214010 0.000000 3.985426 3.679684 4.434401 6.405749 4.608077 3.294608 2.497454 5.446211 5.616524 1.391412 5.746443 6.659156 5.354581 2.392458 0.000000 9.852821 5.978017 4.728511 2.380787 3.816285 4.704996 6.018480 2.398119 4.284621 6.694737 5.099537 1.388413 2.700021 6.816187 7.561858 0.000000 2.701638 4.237322 4.551075 5.920643 5.321675 4.621123 3.814421 5.766838 6.663157 2.415467 5.564360 7.122663 5.101072 1.387627 2.767267 7.754540 0.000000 2.701023 4.833574 5.489821 6.978800 5.778139 4.523057 3.786970 6.431161 6.907252 2.421434 6.763746 7.667133 6.084927 2.778561 1.386168 8.422168 2.409907 0.000000 9.164912 6.166194 4.872740 1.329220 4.248913 4.986289 6.171989 2.735096 5.099009 6.551282 5.321105 2.383380 2.274548 6.437771 7.408230 1.382368 7.188519 8.075486 0.000000 1.734037 5.043273 5.523230 6.749259 6.064060 5.058393 4.288200 6.556696 7.345640 2.780556 6.673213 7.860696 5.962094 2.394883 2.387599 8.497813 1.385283 1.385501 7.964189 0.000000 7.391670 3.095109 3.222385 5.075192 2.189520 1.089471 2.199297 3.129358 2.557255 3.269085 4.439069 3.838998 3.955011 4.360399 3.699385 5.013565 5.492399 4.981377 5.498974 5.739056 0.000000 6.166319 3.105753 2.864537 3.821103 2.192218 1.089562 2.185677 2.562669 3.401820 2.540078 4.266932 3.619849 2.752280 3.261394 3.115649 4.504898 4.239838 4.129972 4.547609 4.591680 1.754232 0.000000 6.450237 2.011474 3.127097 6.346597 3.149193 2.186306 1.092995 4.515268 3.559350 2.128448 4.219424 5.579384 5.061479 3.342978 2.645260 6.806812 4.496168 4.003755 7.090802 4.747435 2.343992 2.938803 0.000000 9.831251 3.558250 2.885677 5.045536 2.194227 3.490277 4.155614 2.792196 1.090721 5.505264 2.765199 2.869173 4.072558 5.984782 6.568987 4.159774 7.336889 7.824603 5.061574 8.146161 3.627385 4.286570 4.513425 0.000000 9.026533 2.641406 2.737509 5.855967 2.169343 2.755772 3.026981 3.479743 1.090780 4.522458 3.077599 3.983039 4.660944 5.296300 5.432782 5.368607 6.666368 6.776995 6.130895 7.295158 2.695948 3.801654 3.038303 1.762954 0.000000 9.490756 3.821875 3.446840 5.183485 2.169240 2.761083 3.799077 2.846908 1.089994 5.167047 3.982875 2.839762 4.205503 5.971952 5.930572 4.176820 7.264895 7.231108 5.153195 7.804995 2.405881 3.529413 3.970467 1.759594 1.751819 0.000000 9.024900 2.567659 2.141912 5.566256 2.835941 4.006765 3.828005 3.725609 2.684194 4.932507 1.095460 4.445275 4.459367 5.037873 6.219797 5.587179 6.367606 7.346058 6.030918 7.395709 4.578517 4.809363 4.280674 2.377471 2.589230 3.758060 0.000000 8.796028 3.252148 2.062955 4.123794 2.720859 4.109642 4.300561 2.847004 3.162283 5.119698 1.089865 3.553089 3.237369 4.919996 6.463347 4.392760 6.126255 7.432425 4.600840 7.274324 4.879354 4.570345 5.082441 2.747690 3.621598 4.117152 1.773883 0.000000 7.986442 2.609282 2.077373 5.216551 3.403191 4.364774 3.912558 4.021817 3.962843 4.507602 1.090222 5.036528 4.185563 4.128160 5.890632 5.949220 5.291752 6.768294 5.985916 6.502165 5.232635 4.888422 4.618388 3.833696 3.982949 5.032688 1.772856 1.756051 0.000000 10.086763 5.017893 4.021899 3.851674 2.803596 3.826557 5.122123 2.157117 2.545435 6.203587 4.341659 1.081628 3.370433 6.653949 7.080250 2.136543 7.831940 8.199872 3.362721 8.523106 3.844996 4.104577 5.659730 2.405764 3.610574 2.236170 4.444493 3.900647 5.389155 0.000000 6.349353 3.591795 2.550743 2.046770 2.715275 3.044610 3.588565 2.150701 4.194821 3.596256 3.472229 3.361538 1.084149 3.232248 4.640986 3.783643 4.058944 5.259662 3.238877 4.999430 4.026267 2.591837 4.663552 4.548513 4.831937 4.711658 4.440401 3.344231 3.824016 4.284574 0.000000 4.829992 2.566954 2.624604 4.837061 3.720882 3.560761 2.774507 4.267916 5.008266 2.153366 3.462535 5.649951 3.802427 1.081315 3.381388 6.418234 2.128369 3.859667 6.031872 3.366796 4.593678 3.520963 3.691140 5.506433 5.050114 5.796757 4.312493 4.050033 3.178750 6.300038 2.814503 0.000000 4.831696 4.009719 4.853490 6.908816 4.772946 3.319903 2.688149 5.709884 5.555004 2.148804 6.177262 6.799426 5.834756 3.379242 1.083975 7.774209 3.851154 2.130744 7.780256 3.364943 3.393117 3.277366 2.459893 6.583747 5.291095 5.712341 6.503620 6.913515 6.452601 7.081193 5.275001 4.286185 0.000000 10.885624 6.919284 5.692056 3.350235 4.706031 5.599447 6.963390 3.385858 4.923286 7.708956 5.960831 2.154092 3.780929 7.883081 8.536714 1.081498 8.826551 9.418846 2.143421 9.540380 5.770529 5.441505 7.685054 4.689984 6.012008 4.665482 6.336678 5.204105 6.844338 2.472432 4.864105 7.488703 8.680333 0.000000 2.851116 4.879876 5.025316 6.071775 5.935062 5.441066 4.684317 6.228996 7.317556 3.392977 5.854635 7.573950 5.397292 2.143505 3.849039 8.088631 1.081779 3.391244 7.387004 2.148098 6.383975 5.036158 5.433673 7.881696 7.375423 7.986839 6.736922 6.323818 5.431716 8.357672 4.317911 2.444895 4.932926 9.165818 0.000000 2.853827 5.779852 6.481277 7.822136 6.650371 5.291537 4.642246 7.295413 7.708028 3.398951 7.781898 8.467619 6.980682 3.860161 2.145123 9.201429 3.392502 1.081629 8.870905 2.150442 5.587405 4.871472 4.695352 8.674587 7.550099 7.930662 8.319896 8.454727 7.820322 8.963513 6.210316 4.941287 2.451671 10.162066 4.288436 0.000000 9.749613 7.211260 5.908084 2.058298 5.331799 6.022410 7.202342 3.818974 6.162098 7.486443 6.300283 3.374595 3.242465 7.291788 8.293388 2.146895 7.922076 8.859165 1.084239 8.676834 6.517703 5.507010 8.134591 6.077447 7.203920 6.175183 7.030214 5.518752 6.902938 4.269266 4.100373 6.890125 8.691940 2.480600 8.034655 9.622082 0.000000 C16H17ClN2O 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 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5531335 0.1676154 0.1454301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.756165 0.000000 7.404287 1.465729 0.000000 8.813521 5.463688 4.157697 0.000000 7.948640 2.319561 1.496836 3.794764 0.000000 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1.769171 1.764972 0.000000 9.160153 2.551356 2.141811 5.599867 2.839095 4.011312 3.800622 3.721627 2.687648 4.976686 1.096806 4.383006 4.502704 5.189431 6.201619 5.530202 6.524874 7.365944 6.017739 7.483559 4.680168 4.725796 4.132994 2.359196 2.599297 3.763460 0.000000 9.196108 3.279972 2.069126 4.161771 2.750655 4.124905 4.361383 2.865121 3.222395 5.333503 1.092159 3.515196 3.293902 5.209318 6.684327 4.350899 6.468633 7.718169 4.593768 7.605227 4.935392 4.489720 5.030805 2.808056 3.671452 4.175819 1.787600 0.000000 8.267437 2.608725 2.078528 5.304487 3.428195 4.366180 3.971877 4.060401 3.985797 4.675553 1.091707 5.026373 4.280161 4.404691 6.018922 5.947571 5.581909 6.940827 6.028747 6.735724 5.304207 4.747710 4.618665 3.850810 3.981394 5.057349 1.780861 1.771924 0.000000 10.509158 5.028990 4.013363 3.872702 2.813294 3.908566 5.133543 2.162983 2.551572 6.375345 4.284148 1.082333 3.382842 6.815742 7.352810 2.143883 8.086251 8.547983 3.376278 8.853254 3.900858 4.305879 5.496557 2.349831 3.623310 2.297831 4.343253 3.837778 5.341910 0.000000 7.028680 3.719671 2.628314 2.057346 2.726239 2.986868 3.768432 2.155804 4.223804 4.029980 3.591064 3.373467 1.084157 3.612119 5.218663 3.798371 4.555351 5.920212 3.256465 5.620707 3.874364 2.389565 4.799913 4.600239 4.846663 4.707223 4.531865 3.445773 3.974990 4.295618 0.000000 4.878377 2.603925 2.735116 5.001867 3.714316 3.327718 2.731263 4.339608 5.001576 2.150605 3.730119 5.732291 3.928153 1.083411 3.390126 6.540480 2.145128 3.876066 6.191427 3.380882 4.343857 3.040440 3.721285 5.581893 4.983916 5.731056 4.530042 4.330893 3.525448 6.352625 2.954835 0.000000 4.876764 3.982043 5.023550 7.569202 4.951290 3.570054 2.721894 6.098547 5.465948 2.153385 6.256681 7.186531 6.385679 3.394279 1.085305 8.290131 3.873909 2.144157 8.417738 3.377489 3.546434 3.766274 2.414539 6.494723 4.994353 5.622804 6.412617 7.076509 6.515405 7.349344 5.836341 4.290394 0.000000 11.627296 6.966970 5.700009 3.368681 4.726402 5.682681 7.052792 3.398520 4.944729 8.031553 5.916832 2.160820 3.797893 8.178335 9.036043 1.083783 9.277715 10.047083 2.149830 10.138365 5.765548 5.652871 7.617736 4.673459 6.035065 4.716754 6.254120 5.140953 6.818896 2.481007 4.881192 7.610127 9.183445 0.000000 2.869334 4.908148 5.209706 6.605200 6.051855 5.326855 4.685525 6.517944 7.369795 3.409659 6.158123 7.894200 5.815007 2.155760 3.871650 8.517191 1.083017 3.406528 7.911124 2.153884 6.170981 4.763185 5.494847 8.027526 7.302485 7.986734 6.959497 6.709734 5.782864 8.607829 4.743431 2.479218 4.956880 9.598654 0.000000 2.872098 5.760995 6.701431 8.709261 6.878401 5.477274 4.678946 7.797128 7.689850 3.411565 7.949542 9.001732 7.689117 3.875635 2.158814 9.919800 3.407926 1.082993 9.748541 2.153122 5.631536 5.251403 4.707209 8.685325 7.307830 7.904748 8.311113 8.739155 7.970875 9.363134 6.914746 4.959035 2.475883 10.883343 4.298710 0.000000 10.753377 7.305562 5.943982 2.068366 5.359068 6.074351 7.369316 3.836171 6.198155 7.942548 6.312577 3.389232 3.260121 7.702434 8.984132 2.155655 8.541193 9.719927 1.085838 9.501788 6.436996 5.625121 8.194020 6.102478 7.234477 6.212559 7.014587 5.506875 6.945153 4.285132 4.119928 7.066589 9.388386 2.489765 8.617912 10.601258 0.000000 C16H17ClN2O 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 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6091606 0.1483820 0.1329242 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= 564 564 564 564 564 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1624.8660619039 37 37 37 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 -0.0409365127 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1624.0574111444 37 37 37 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 -0.0410090475 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1622.2379812874 37 37 37 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 -0.0408954083 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1621.8464353419 37 37 37 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 -0.0408794592 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1621.3808389401 37 37 37 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 -0.0408548280 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1620.7804260144 37 37 37 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 -0.0408307721 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1619.9909470688 37 37 37 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 -0.0408001439 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1619.0649091135 37 37 37 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 -0.0407769136 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1612.3961237433 37 37 37 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 -0.0406015610 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1613.7395897493 37 37 37 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 -0.0406318441 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1615.9412850533 37 37 37 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 -0.0406870517 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1609.1803516527 37 37 37 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 -0.0405171629 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1612.5588158078 37 37 37 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 -0.0406000693 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1613.7463620763 37 37 37 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 -0.0406279048 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1614.0775814730 37 37 37 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 -0.0406373014 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1613.4265436950 37 37 37 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 -0.0406184479 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1613.2953666441 37 37 37 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 -0.0406093649 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1612.4291616135 37 37 37 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 -0.0405763200 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1612.6787005645 37 37 37 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 -0.0405852371 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1611.7637357608 37 37 37 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 -0.0405643281 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1612.3793024996 37 37 37 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 -0.0405757570 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1612.1270748437 37 37 37 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 -0.0405811310 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1612.8827794562 37 37 37 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 -0.0406210017 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1613.0996888078 37 37 37 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 -0.0406330131 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1613.1497229740 37 37 37 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 -0.0406354987 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1613.1561599084 37 37 37 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 -0.0406360882 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 550 RedAO= T EigKep= 1.13D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 7.47D-07 NBFU= 548 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= 564 564 564 564 564 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1264.61848369206 -1264.83456058166 -0.216076889601 -1265.07866133255 -0.244100750891 -1265.08789449665 -0.009233164093 -1265.09095266430 -0.003058167651 -1265.09117752839 -0.000224864094 -1265.09119975237 -0.000022223973 -1265.09120046447 -0.000000712103 -1265.09120062138 -0.000000156912 -1265.09120062922 -0.000000007840 -1265.09120063148 -0.000000002255 -1265.09120063169 -0.000000000212 -1265.09120063168 0.000000000008 -1265.09120063158 0.000000000099 -1265.09120063161 -0.000000000033 -1265.09120063 15 1.260993645242e+03 -6.244289315665e+03 2.079020057067e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774208351 LenY= 3773882881 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. -2.08694196e+00 -1.38418516e+00 -1.26940334e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 8 7 7 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 -0.015126417 -0.001345301 -0.002568049 0.006374068 -0.019074776 -0.006891607 -0.001591601 0.012287109 -0.010202511 -0.010680745 0.003718734 -0.006073055 0.002607088 0.005037204 0.005799173 -0.002352916 0.002570955 0.007247405 -0.006298305 -0.003963010 0.010413458 0.000557024 0.000009869 0.000679567 0.006086869 -0.002032129 0.001983480 0.001040577 -0.001555076 0.000084628 0.004306794 0.001259458 -0.007906810 0.005062047 -0.000419723 0.002820046 -0.002933415 -0.009435898 -0.001576074 0.002206159 0.002537150 -0.003814798 0.001370156 -0.001384139 0.004656652 0.002950716 0.002855917 0.001780191 -0.000974274 0.001260248 -0.004909025 -0.002175855 -0.001805043 0.004127808 0.002499956 0.009672094 0.001527362 0.007494501 0.000856384 0.001330924 0.000729544 -0.000326389 0.000088430 -0.000094994 -0.000378521 -0.001370341 0.000470139 -0.000013430 -0.000855301 -0.000082941 0.000838728 -0.001284493 -0.001536778 -0.001487446 -0.000819224 -0.000616101 0.000699497 0.001299451 0.000568393 -0.001731138 0.001971192 -0.000201095 0.001938099 0.000767518 -0.001637911 -0.001544327 -0.000298022 0.000507917 -0.000248677 0.000238987 0.000167845 -0.000711482 0.000508491 0.002162855 -0.000287989 0.000371760 0.000884579 -0.000162074 0.000933616 0.000982527 0.001221342 0.000489835 -0.001057009 0.000096286 -0.000787075 -0.001226846 -0.000369436 0.000452909 -0.000442555 0.001416930 -0.000216498 0.019074776 0.004247361 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1265.09474662207 -1265.09474895729 -0.000002335221 -1265.09474896636 -0.000000009068 -1265.09474898351 -0.000000017159 -1265.09474898407 -0.000000000558 -1265.09474898409 -0.000000000015 -1265.09474898412 -0.000000000038 -1265.09474898415 -0.000000000029 -1265.09474898 8 1.260449653877e+03 -6.191677129528e+03 2.053019541717e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774208351 LenY= 3773882881 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) PT176098.100S Sun Nov 28 18:41:19 2021 -2.01592388e+00 -1.55486296e+00 -1.33724359e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1265.094749 5.457E-9 2.171E-6 0.2664863,-4.9322267,4.6657404,4.9211635,2.3647645,-0.9974698 C01 [X(C16H17Cl1N2O1)] 2.4242659 0.2652361 1.5239269 0.000001903 0.000001734 -0.000005410 0.000004085 -0.000000120 -0.000004826 0.000001548 0.000000316 0.000001559 0.000000683 -0.000003590 -0.000000406 0.000000059 -0.000000708 0.000000265 -0.000001265 -0.000004277 -0.000001600 -0.000004753 0.000004002 0.000005616 0.000003294 0.000000357 0.000002707 -0.000000903 -0.000000158 0.000002065 -0.000000271 -0.000000845 0.000000566 0.000000888 -0.000000854 0.000003461 -0.000001281 -0.000003288 0.000001372 -0.000001253 0.000003296 0.000000358 -0.000001254 0.000000823 -0.000003374 -0.000000288 0.000001828 -0.000002983 -0.000001391 0.000001274 0.000000832 0.000003115 0.000001195 -0.000003687 -0.000002522 0.000001123 -0.000004832 0.000004652 0.000000913 0.000002735 -0.000003458 -0.000000647 -0.000002788 -0.000002236 0.000000182 0.000000519 -0.000000773 0.000000455 -0.000000294 -0.000001097 -0.000000644 -0.000000410 -0.000000500 -0.000000601 0.000003070 -0.000001353 -0.000000759 0.000002205 -0.000001837 -0.000000624 0.000002487 0.000001635 -0.000000333 0.000002366 0.000001689 -0.000000287 0.000001876 0.000002462 -0.000000321 0.000001417 -0.000000188 -0.000001031 0.000002944 0.000001506 0.000000400 -0.000000719 0.000001146 0.000000261 -0.000001670 -0.000002782 -0.000000208 -0.000001902 0.000000399 -0.000000880 0.000002994 0.000001114 0.000001431 -0.000003537 -0.000002059 0.000000912 -0.000003849 0.000001285 -0.000000326 0.000000876 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS25 PAULAPLA Optimization pyrisoxazole_RS CONF28 octanol EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] 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 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pyrisoxazole_RS CONF28 octanol 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 35 16 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 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 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/octanol/CONF28/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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 3 7 5 11 13 19 6 8 9 7 21 22 10 23 12 13 24 25 26 14 15 27 28 29 16 30 31 17 32 18 33 19 34 20 35 20 36 37 1.7696 1.4657 1.4421 1.4968 1.4546 1.3362 1.3417 1.547 1.526 1.5361 1.5493 1.0899 1.0894 1.5121 1.0924 1.3946 1.4032 1.0917 1.0915 1.092 1.3984 1.3961 1.0968 1.0922 1.0917 1.3945 1.0823 1.0842 1.392 1.0834 1.3949 1.0853 1.3887 1.0838 1.3922 1.083 1.3896 1.083 1.0858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 2 2 5 13 3 3 3 6 6 8 5 5 5 7 7 21 2 2 2 6 6 10 5 5 12 5 5 5 24 24 25 7 7 14 3 3 3 27 27 28 8 8 16 4 4 8 10 10 17 10 10 18 12 12 19 14 14 20 15 15 20 4 4 16 1 1 17 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 5 11 11 19 6 8 9 8 9 9 7 21 22 21 22 22 6 10 23 10 23 23 12 13 13 24 25 26 25 26 26 14 15 15 27 28 29 28 29 29 16 30 30 8 31 31 17 32 32 18 33 33 19 34 34 20 35 35 20 36 36 16 37 37 17 18 18 106.3747 103.0592 105.557 116.7226 117.641 98.9454 107.8236 113.5761 112.0968 110.1742 113.3634 103.7134 111.98 110.6122 112.095 110.0878 108.3239 105.403 111.866 105.799 113.2665 110.8321 109.3787 123.2517 119.9015 116.8451 112.1882 109.9041 110.3173 108.2225 108.2232 107.8583 120.7976 120.1593 119.014 113.4254 107.8253 108.5924 109.4998 108.924 108.4601 119.4745 121.1609 119.3646 124.3557 116.0366 119.6072 120.8115 119.5828 119.6049 120.9864 119.8872 119.1261 118.8482 120.8498 120.3018 118.9147 120.6403 120.4449 118.718 120.6842 120.596 122.8349 116.4721 120.693 119.1673 119.279 121.5528 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 3 3 3 2 2 2 11 11 11 2 2 2 5 5 5 19 19 13 13 3 3 3 8 8 8 9 9 9 3 3 6 6 9 9 3 3 3 6 6 6 8 8 8 5 5 5 21 21 21 22 22 22 2 2 6 6 23 23 5 5 13 13 5 5 12 12 7 7 15 15 7 7 14 14 8 8 30 30 10 10 32 32 10 10 33 33 12 12 34 34 14 14 35 35 15 15 36 36 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 7 7 7 5 5 5 5 5 5 11 11 11 11 11 11 13 13 19 19 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 11 6 10 23 6 8 9 6 8 9 27 28 29 27 28 29 8 31 16 37 7 21 22 7 21 22 7 21 22 12 13 12 13 12 13 24 25 26 24 25 26 24 25 26 2 10 23 2 10 23 2 10 23 14 15 14 15 14 15 16 30 16 30 4 31 4 31 17 32 17 32 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 4 37 4 37 1 18 1 18 1 17 1 17 42.0368 164.9754 -18.0892 105.4185 -135.5612 -46.8235 -163.6065 69.895 -161.9752 81.2418 -45.2566 -52.9423 -174.3718 68.2996 60.8082 -60.6214 -177.9499 -0.1561 -179.8808 -0.0155 -179.97 35.0985 156.1642 -82.9033 148.5721 -90.3622 30.5703 -84.1888 36.8769 157.8094 -134.7626 45.7137 117.37 -62.1537 -8.1397 172.3366 68.6223 -51.8316 -170.6376 178.565 58.1111 -60.6949 -54.903 -175.3569 65.8371 -11.3553 -133.9688 102.6606 -132.3437 105.0429 -18.3278 107.0094 -15.604 -138.9747 -38.1284 143.853 80.824 -97.1946 -155.0096 26.9717 -179.4526 0.5635 0.0846 -179.8993 179.6739 -0.6106 0.1204 179.8359 -177.8604 2.4558 0.1806 -179.5032 177.5414 -2.6658 -0.5124 179.2804 -0.2405 179.9284 179.7437 -0.0874 0.258 -179.8023 179.9417 -0.1185 0.3939 179.9159 -179.4005 0.1216 0.2119 -179.8355 -179.9561 -0.0035 179.9504 -0.382 0.0105 179.6782 179.7272 0.0599 0.2047 -179.4626 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00085 0.00124 0.00316 0.00497 0.00622 0.01217 0.01482 0.01605 0.01723 0.01728 0.01737 0.01995 0.02014 0.02237 0.02410 0.02597 0.02643 0.02802 0.02891 0.02901 0.02911 0.02984 0.03520 0.03688 0.03858 0.04158 0.04319 0.04477 0.04665 0.04761 0.05060 0.05949 0.06036 0.06100 0.07152 0.07309 0.07812 0.08652 0.11026 0.11192 0.11299 0.11450 0.11815 0.11997 0.12134 0.12520 0.12862 0.12945 0.13084 0.13240 0.14748 0.14919 0.15114 0.15298 0.17071 0.17244 0.18098 0.18610 0.19012 0.19216 0.19256 0.20138 0.20525 0.21537 0.22616 0.22757 0.23477 0.24527 0.24914 0.26342 0.27045 0.28103 0.28651 0.29345 0.30824 0.31380 0.31951 0.32766 0.33583 0.33679 0.33749 0.33869 0.33931 0.34321 0.34501 0.34541 0.35185 0.35403 0.35738 0.35875 0.35926 0.36038 0.36103 0.36165 0.36810 0.41006 0.41656 0.41744 0.43738 0.46203 0.46386 0.46722 0.49186 0.50316 0.53802 Angle between quadratic step and forces= 74.80 degrees. 1 2 0.00005766 0.00000000 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 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 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 3.34402 2.76983 2.72524 2.82861 2.74879 2.52510 2.53550 2.92345 2.88379 2.90278 2.92779 2.05960 2.05862 2.85751 2.06431 2.63544 2.65163 2.06298 2.06272 2.06367 2.64255 2.63828 2.07266 2.06388 2.06303 2.63519 2.04531 2.04876 2.63053 2.04735 2.63600 2.05093 2.62423 2.04805 2.63090 2.04661 2.62602 2.04656 2.05194 1.85659 1.79872 1.84232 2.03719 2.05322 1.72692 1.88188 1.98228 1.95646 1.92290 1.97856 1.81014 1.95442 1.93055 1.95643 1.92140 1.89061 1.83963 1.95243 1.84654 1.97687 1.93438 1.90902 2.15115 2.09268 2.03933 1.95805 1.91819 1.92540 1.88884 1.88885 1.88248 2.10832 2.09718 2.07719 1.97965 1.88191 1.89529 1.91113 1.90108 1.89299 2.08522 2.11466 2.08330 2.17042 2.02522 2.08754 2.10856 2.08711 2.08750 2.11161 2.09243 2.07914 2.07429 2.10923 2.09966 2.07545 2.10557 2.10216 2.07202 2.10634 2.10480 2.14387 2.03282 2.10649 2.07986 2.08181 2.12150 0.73368 2.87936 -0.31572 1.83990 -2.36599 -0.81722 -2.85547 1.21990 -2.82700 1.41794 -0.78988 -0.92402 -3.04336 1.19205 1.06130 -1.05804 -3.10581 -0.00272 -3.13951 -0.00027 -3.14107 0.61258 2.72558 -1.44693 2.59307 -1.57712 0.53355 -1.46937 0.64362 2.75429 -2.35205 0.79785 2.04849 -1.08479 -0.14206 3.00784 1.19768 -0.90463 -2.97819 3.11655 1.01423 -1.05933 -0.95824 -3.06056 1.14907 -0.19819 -2.33820 1.79176 -2.30983 1.83334 -0.31988 1.86767 -0.27234 -2.42557 -0.66547 2.51071 1.41065 -1.69637 -2.70543 0.47075 -3.13204 0.00983 0.00148 -3.13983 3.13590 -0.01066 0.00210 3.13873 -3.10425 0.04286 0.00315 -3.13292 3.09868 -0.04653 -0.00894 3.12903 -0.00420 3.14034 3.13712 -0.00153 0.00450 -3.13814 3.14058 -0.00207 0.00687 3.14013 -3.13113 0.00212 0.00370 -3.13872 -3.14083 -0.00006 3.14073 -0.00667 0.00018 3.13598 3.13683 0.00105 0.00357 -3.13221 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 -0.00000 -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 -0.00001 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 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 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00007 -0.00006 -0.00006 -0.00007 -0.00006 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00005 0.00004 0.00005 0.00004 0.00005 0.00004 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00007 0.00008 0.00007 0.00008 0.00009 0.00009 -0.00002 -0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 -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 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 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 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00007 -0.00006 -0.00006 -0.00007 -0.00006 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00005 0.00004 0.00005 0.00004 0.00005 0.00004 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00007 0.00008 0.00007 0.00008 0.00009 0.00009 -0.00002 -0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 3.34400 2.76982 2.72526 2.82861 2.74878 2.52509 2.53551 2.92345 2.88379 2.90278 2.92777 2.05960 2.05862 2.85750 2.06431 2.63543 2.65164 2.06298 2.06272 2.06367 2.64255 2.63827 2.07266 2.06388 2.06303 2.63520 2.04531 2.04876 2.63053 2.04735 2.63601 2.05093 2.62422 2.04805 2.63091 2.04661 2.62602 2.04656 2.05193 1.85658 1.79872 1.84231 2.03720 2.05322 1.72692 1.88188 1.98228 1.95647 1.92290 1.97856 1.81014 1.95442 1.93055 1.95643 1.92140 1.89060 1.83963 1.95243 1.84653 1.97688 1.93439 1.90902 2.15115 2.09268 2.03933 1.95805 1.91819 1.92540 1.88884 1.88885 1.88248 2.10832 2.09717 2.07718 1.97965 1.88191 1.89529 1.91113 1.90108 1.89298 2.08522 2.11466 2.08330 2.17042 2.02522 2.08754 2.10856 2.08711 2.08750 2.11161 2.09243 2.07914 2.07429 2.10922 2.09967 2.07546 2.10557 2.10216 2.07202 2.10633 2.10480 2.14387 2.03282 2.10650 2.07986 2.08182 2.12149 0.73368 2.87937 -0.31571 1.83991 -2.36599 -0.81723 -2.85549 1.21989 -2.82701 1.41792 -0.78989 -0.92408 -3.04343 1.19199 1.06124 -1.05811 -3.10587 -0.00273 -3.13950 -0.00027 -3.14107 0.61259 2.72559 -1.44693 2.59308 -1.57710 0.53356 -1.46936 0.64364 2.75430 -2.35200 0.79789 2.04854 -1.08475 -0.14201 3.00788 1.19768 -0.90464 -2.97819 3.11654 1.01422 -1.05933 -0.95824 -3.06056 1.14907 -0.19820 -2.33820 1.79175 -2.30984 1.83333 -0.31990 1.86766 -0.27235 -2.42558 -0.66539 2.51079 1.41072 -1.69629 -2.70534 0.47084 -3.13206 0.00982 0.00147 -3.13984 3.13592 -0.01065 0.00211 3.13872 -3.10425 0.04287 0.00315 -3.13292 3.09868 -0.04654 -0.00894 3.12903 -0.00420 3.14034 3.13711 -0.00153 0.00450 -3.13815 3.14057 -0.00208 0.00687 3.14013 -3.13112 0.00213 0.00370 -3.13872 -3.14082 -0.00006 3.14073 -0.00666 0.00020 3.13599 3.13683 0.00104 0.00357 -3.13222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000276 0.000058 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.649167e-10 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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 3 7 5 11 13 19 6 8 9 7 21 22 10 23 12 13 24 25 26 14 15 27 28 29 16 30 31 17 32 18 33 19 34 20 35 20 36 37 1.7696 1.4657 1.4421 1.4968 1.4546 1.3362 1.3417 1.547 1.526 1.5361 1.5493 1.0899 1.0894 1.5121 1.0924 1.3946 1.4032 1.0917 1.0915 1.092 1.3984 1.3961 1.0968 1.0922 1.0917 1.3945 1.0823 1.0842 1.392 1.0834 1.3949 1.0853 1.3887 1.0838 1.3922 1.083 1.3896 1.083 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 2 5 13 3 3 3 6 6 8 5 5 5 7 7 21 2 2 2 6 6 10 5 5 12 5 5 5 24 24 25 7 7 14 3 3 3 27 27 28 8 8 16 4 4 8 10 10 17 10 10 18 12 12 19 14 14 20 15 15 20 4 4 16 1 1 17 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 5 11 11 19 6 8 9 8 9 9 7 21 22 21 22 22 6 10 23 10 23 23 12 13 13 24 25 26 25 26 26 14 15 15 27 28 29 28 29 29 16 30 30 8 31 31 17 32 32 18 33 33 19 34 34 20 35 35 20 36 36 16 37 37 17 18 18 106.3747 103.0592 105.557 116.7226 117.641 98.9454 107.8236 113.5761 112.0968 110.1742 113.3634 103.7134 111.98 110.6122 112.095 110.0878 108.3239 105.403 111.866 105.799 113.2665 110.8321 109.3787 123.2517 119.9015 116.8451 112.1882 109.9041 110.3173 108.2225 108.2232 107.8583 120.7976 120.1593 119.014 113.4254 107.8253 108.5924 109.4998 108.924 108.4601 119.4745 121.1609 119.3646 124.3557 116.0366 119.6072 120.8115 119.5828 119.6049 120.9864 119.8872 119.1261 118.8482 120.8498 120.3018 118.9147 120.6403 120.4449 118.718 120.6842 120.596 122.8349 116.4721 120.693 119.1673 119.279 121.5528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 3 3 3 2 2 2 11 11 11 2 2 2 5 5 5 19 19 13 13 3 3 3 8 8 8 9 9 9 3 3 6 6 9 9 3 3 3 6 6 6 8 8 8 5 5 5 21 21 21 22 22 22 2 2 6 6 23 23 5 5 13 13 5 5 12 12 7 7 15 15 7 7 14 14 8 8 30 30 10 10 32 32 10 10 33 33 12 12 34 34 14 14 35 35 15 15 36 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 7 7 7 5 5 5 5 5 5 11 11 11 11 11 11 13 13 19 19 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 11 6 10 23 6 8 9 6 8 9 27 28 29 27 28 29 8 31 16 37 7 21 22 7 21 22 7 21 22 12 13 12 13 12 13 24 25 26 24 25 26 24 25 26 2 10 23 2 10 23 2 10 23 14 15 14 15 14 15 16 30 16 30 4 31 4 31 17 32 17 32 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 4 37 4 37 1 18 1 18 1 17 1 42.0368 164.9754 -18.0892 105.4185 -135.5612 -46.8235 -163.6065 69.895 -161.9752 81.2418 -45.2566 -52.9423 -174.3718 68.2996 60.8082 -60.6214 -177.9499 -0.1561 -179.8808 -0.0155 -179.97 35.0985 156.1642 -82.9033 148.5721 -90.3622 30.5703 -84.1888 36.8769 157.8094 -134.7626 45.7137 117.37 -62.1537 -8.1397 172.3366 68.6223 -51.8316 -170.6376 178.565 58.1111 -60.6949 -54.903 -175.3569 65.8371 -11.3553 -133.9688 102.6606 -132.3437 105.0429 -18.3278 107.0094 -15.604 -138.9747 -38.1284 143.853 80.824 -97.1946 -155.0096 26.9717 -179.4526 0.5635 0.0846 -179.8993 179.6739 -0.6106 0.1204 179.8359 -177.8604 2.4558 0.1806 -179.5032 177.5414 -2.6658 -0.5124 179.2804 -0.2405 179.9284 179.7437 -0.0874 0.258 -179.8023 179.9417 -0.1185 0.3939 179.9159 -179.4005 0.1216 0.2119 -179.8355 -179.9561 -0.0035 179.9504 -0.382 0.0105 179.6782 179.7272 0.0599 0.2047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 570 A 550 A 550 873 570 76 76 1613.1561599084 37 37 37 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 -0.0406360882 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.756165 0.000000 7.404287 1.465729 0.000000 8.813521 5.463688 4.157697 0.000000 7.948640 2.319561 1.496836 3.794764 0.000000 6.793560 2.380555 2.313855 4.376137 1.547021 0.000000 6.062539 1.442134 2.328076 5.521591 2.435175 1.549320 0.000000 8.571245 3.660178 2.442879 2.422935 1.526038 2.549160 3.753492 0.000000 9.105318 2.933289 2.537587 4.978611 1.536087 2.528227 3.142995 2.558816 0.000000 4.551070 2.447574 3.293266 5.969058 3.661219 2.556902 1.512128 4.709110 4.610991 0.000000 8.526932 2.325474 1.454595 4.757075 2.512866 3.676778 3.569574 3.174568 2.956662 4.553177 0.000000 9.896874 4.833536 3.645243 2.790609 2.570535 3.633758 4.929354 1.394616 2.915809 6.000034 4.051142 0.000000 8.015455 4.142717 2.879561 1.336224 2.536266 3.128477 4.208331 1.403183 3.860511 4.755850 3.673469 2.383542 0.000000 4.026080 2.889854 3.383947 5.646837 4.110952 3.315053 2.531261 4.875588 5.315185 1.398375 4.525420 6.256656 4.554878 0.000000 4.026521 3.663836 4.624721 7.068102 4.783292 3.449208 2.521295 5.833851 5.562166 1.396115 5.883122 7.045438 5.910558 2.407988 0.000000 10.581356 6.037041 4.744155 2.397758 3.835714 4.772646 6.120776 2.409010 4.308501 7.032253 5.076940 1.394483 2.714669 7.119253 8.074068 0.000000 2.733318 4.249405 4.740013 6.504078 5.450451 4.550409 3.814022 6.085501 6.685640 2.426373 5.824598 7.461217 5.571628 1.392018 2.788655 8.208062 0.000000 2.732717 4.817980 5.702392 7.778178 5.979652 4.651002 3.810932 6.883588 6.887644 2.429024 6.944084 8.139309 6.733433 2.792660 1.394913 9.054454 2.427775 0.000000 10.053262 6.256699 4.908510 1.341728 4.274550 5.034738 6.325765 2.750717 5.133549 6.976146 5.336313 2.396186 2.291123 6.817270 8.042246 1.388684 7.749875 8.853622 0.000000 1.769577 5.031012 5.727980 7.510783 6.237494 5.081744 4.293035 6.971620 7.349523 2.781495 6.898563 8.302999 6.568377 2.397924 2.395760 9.096030 1.392215 1.389630 8.704858 0.000000 7.302041 3.214142 3.275320 4.961934 2.200747 1.089891 2.204213 3.071586 2.634917 3.195910 4.525733 3.833223 3.833273 4.177396 3.726217 4.982537 5.315199 4.966203 5.421927 5.623965 0.000000 6.255125 3.021923 2.744674 3.834277 2.183254 1.089377 2.178649 2.613271 3.448787 2.567702 4.172683 3.784330 2.699552 3.004461 3.430827 4.677806 4.071169 4.397482 4.659264 4.642358 1.766679 0.000000 6.513987 2.032459 3.134915 6.443728 3.047087 2.190315 1.092387 4.477750 3.257062 2.139165 4.176345 5.490202 5.132802 3.385213 2.633937 6.766810 4.544012 4.015504 7.132915 4.773640 2.369959 3.001732 0.000000 9.959133 3.526946 2.894883 5.091703 2.194975 3.496426 4.052796 2.806505 1.091684 5.496519 2.785459 2.851659 4.112746 6.050874 6.538717 4.156154 7.435647 7.843549 5.085406 8.212643 3.692453 4.319251 4.211923 0.000000 8.884734 2.570653 2.734444 5.886694 2.166263 2.747174 2.824999 3.492368 1.091544 4.334014 3.100949 3.998637 4.678683 5.183572 5.185649 5.390878 6.547118 6.552222 6.159624 7.115258 2.824513 3.800003 2.644079 1.768756 0.000000 9.516762 3.809315 3.467466 5.209593 2.171873 2.774571 3.667222 2.861716 1.092045 5.091012 4.018308 2.879071 4.214335 5.924010 5.861523 4.218516 7.243880 7.194162 5.187794 7.778440 2.456349 3.640124 3.644401 1.769171 1.764972 0.000000 9.160153 2.551356 2.141811 5.599867 2.839095 4.011312 3.800622 3.721627 2.687648 4.976686 1.096806 4.383006 4.502704 5.189431 6.201619 5.530202 6.524874 7.365944 6.017739 7.483559 4.680168 4.725796 4.132994 2.359196 2.599297 3.763460 0.000000 9.196108 3.279972 2.069126 4.161771 2.750655 4.124905 4.361383 2.865121 3.222395 5.333503 1.092159 3.515196 3.293902 5.209318 6.684327 4.350899 6.468633 7.718169 4.593768 7.605227 4.935392 4.489720 5.030805 2.808056 3.671452 4.175819 1.787600 0.000000 8.267437 2.608725 2.078528 5.304487 3.428195 4.366180 3.971877 4.060401 3.985797 4.675553 1.091707 5.026373 4.280161 4.404691 6.018922 5.947571 5.581909 6.940827 6.028747 6.735724 5.304207 4.747710 4.618665 3.850810 3.981394 5.057349 1.780861 1.771924 0.000000 10.509158 5.028990 4.013363 3.872702 2.813294 3.908566 5.133543 2.162983 2.551572 6.375345 4.284148 1.082333 3.382842 6.815742 7.352810 2.143883 8.086251 8.547983 3.376278 8.853254 3.900858 4.305879 5.496557 2.349831 3.623310 2.297831 4.343253 3.837778 5.341910 0.000000 7.028680 3.719671 2.628314 2.057346 2.726239 2.986868 3.768432 2.155804 4.223804 4.029980 3.591064 3.373467 1.084157 3.612119 5.218663 3.798371 4.555351 5.920212 3.256465 5.620707 3.874364 2.389565 4.799913 4.600239 4.846663 4.707223 4.531865 3.445773 3.974990 4.295618 0.000000 4.878377 2.603925 2.735116 5.001867 3.714316 3.327718 2.731263 4.339608 5.001576 2.150605 3.730119 5.732291 3.928153 1.083411 3.390126 6.540480 2.145128 3.876066 6.191427 3.380882 4.343857 3.040440 3.721285 5.581893 4.983916 5.731056 4.530042 4.330893 3.525448 6.352625 2.954835 0.000000 4.876764 3.982043 5.023550 7.569202 4.951290 3.570054 2.721894 6.098547 5.465948 2.153385 6.256681 7.186531 6.385679 3.394279 1.085305 8.290131 3.873909 2.144157 8.417738 3.377489 3.546434 3.766274 2.414539 6.494723 4.994353 5.622804 6.412617 7.076509 6.515405 7.349344 5.836341 4.290394 0.000000 11.627296 6.966970 5.700009 3.368681 4.726402 5.682681 7.052792 3.398520 4.944729 8.031553 5.916832 2.160820 3.797893 8.178335 9.036043 1.083783 9.277715 10.047083 2.149830 10.138365 5.765548 5.652871 7.617736 4.673459 6.035065 4.716754 6.254120 5.140953 6.818896 2.481007 4.881192 7.610127 9.183445 0.000000 2.869334 4.908148 5.209706 6.605200 6.051855 5.326855 4.685525 6.517944 7.369795 3.409659 6.158123 7.894200 5.815007 2.155760 3.871650 8.517191 1.083017 3.406528 7.911124 2.153884 6.170981 4.763185 5.494847 8.027526 7.302485 7.986734 6.959497 6.709734 5.782864 8.607829 4.743431 2.479218 4.956880 9.598654 0.000000 2.872098 5.760995 6.701431 8.709261 6.878401 5.477274 4.678946 7.797128 7.689850 3.411565 7.949542 9.001732 7.689117 3.875635 2.158814 9.919800 3.407926 1.082993 9.748541 2.153122 5.631536 5.251403 4.707209 8.685325 7.307830 7.904748 8.311113 8.739155 7.970875 9.363134 6.914746 4.959035 2.475883 10.883343 4.298710 0.000000 10.753377 7.305562 5.943982 2.068366 5.359068 6.074351 7.369316 3.836171 6.198155 7.942548 6.312577 3.389232 3.260121 7.702434 8.984132 2.155655 8.541193 9.719927 1.085838 9.501788 6.436996 5.625121 8.194020 6.102478 7.234477 6.212559 7.014587 5.506875 6.945153 4.285132 4.119928 7.066589 9.388386 2.489765 8.617912 10.601258 0.000000 C16H17ClN2O 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 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6091606 0.1483820 0.1329242 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= 550 RedAO= T EigKep= 1.13D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 7.47D-07 NBFU= 548 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= 564 564 564 564 564 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.09474898421 -1265.09474898409 0.000000000114 -1265.09474898 2 1.260449654630e+03 -6.191677130578e+03 2.053019542014e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774208351 LenY= 3773882881 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 11433 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= 820000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.59D-14 1.00D-09 XBig12= 2.62D+02 5.49D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.59D-14 1.00D-09 XBig12= 3.69D+01 9.98D-01. 111 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 2.91D-01 6.54D-02. 111 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 1.10D-03 3.48D-03. 111 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 3.40D-06 2.38D-04. 105 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 7.44D-09 1.06D-05. 40 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 1.07D-11 3.27D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 1.11D-14 7.95D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 703 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.088 11.540 280.440 3.176 31.018 241.301 374.462 16.538 317.040 5.431 42.048 277.580 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT72570.800S Sun Nov 28 19:57:04 2021 -2.01592402e+00 -1.55486307e+00 -1.33724382e+00 3.55087659e+02 1.15398507e+01 2.80439969e+02 3.17572491e+00 3.10182610e+01 2.41300555e+02 -1.9357 -0.0011 -0.0006 0.0011 2.6369 6.7335 16.4480 27.2244 40.8797 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4315 26.4826 40.6579 59.9458 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0.035306 -0.1137021 -0.0402128 -0.0619813 0.0445481 -0.0174059 -0.0516737 -0.0595208 0.100291 0.109239 -0.0366906 0.0475918 -0.0377498 0.1117859 0.0783488 0.0548361 0.0867035 0.0578061 0.0439398 0.0229277 -0.0982761 0.0155199 0.1350987 0.0749401 -0.0802885 0.0792635 -0.0046139 0.041241 -0.1024054 -0.0723605 -0.0929399 -0.003931 -0.0426913 -0.0742206 -0.0467754 0.1373444 0.0662352 0.0035909 -0.077915 0.0149494 0.1563979 0.0540612 -0.0730265 0.0589951 0.0316126 0.0584551 -0.0731741 0.0548304 -0.0640316 0.1178328 0.080348 0.0473011 0.0740646 0.0788643 0.1053644 0.036956 -0.026205 0.0021555 -0.1350368 0.0182982 -0.0250563 0.0391109 0.1307987 330.5757733|39.2373317|296.9654576|26.6002211|-23.059295|249.2869531 0.000001904 0.000001735 -0.000005412 0.000004086 -0.000000120 -0.000004830 0.000001547 0.000000322 0.000001566 0.000000681 -0.000003583 -0.000000407 0.000000052 -0.000000713 0.000000260 -0.000001262 -0.000004274 -0.000001603 -0.000004770 0.000003998 0.000005620 0.000003301 0.000000358 0.000002711 -0.000000904 -0.000000158 0.000002065 -0.000000254 -0.000000845 0.000000568 0.000000887 -0.000000856 0.000003462 -0.000001286 -0.000003290 0.000001372 -0.000001250 0.000003289 0.000000357 -0.000001242 0.000000824 -0.000003375 -0.000000278 0.000001834 -0.000002984 -0.000001391 0.000001274 0.000000832 0.000003106 0.000001189 -0.000003681 -0.000002530 0.000001125 -0.000004835 0.000004654 0.000000916 0.000002736 -0.000003464 -0.000000651 -0.000002782 -0.000002237 0.000000182 0.000000518 -0.000000772 0.000000454 -0.000000294 -0.000001097 -0.000000643 -0.000000412 -0.000000499 -0.000000601 0.000003070 -0.000001352 -0.000000759 0.000002205 -0.000001837 -0.000000624 0.000002487 0.000001637 -0.000000335 0.000002366 0.000001690 -0.000000285 0.000001876 0.000002462 -0.000000322 0.000001414 -0.000000189 -0.000001030 0.000002944 0.000001504 0.000000399 -0.000000720 0.000001146 0.000000262 -0.000001672 -0.000002783 -0.000000208 -0.000001902 0.000000399 -0.000000880 0.000002993 0.000001112 0.000001433 -0.000003541 -0.000002058 0.000000912 -0.000003849 0.000001285 -0.000000327 0.000000876 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 28-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/octanol/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrisoxazole_RS CONF28 octanol 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 35 16 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 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 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1613.1561599084 37 37 37 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 -0.0406360882 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.756165 0.000000 7.404287 1.465729 0.000000 8.813521 5.463688 4.157697 0.000000 7.948640 2.319561 1.496836 3.794764 0.000000 6.793560 2.380555 2.313855 4.376137 1.547021 0.000000 6.062539 1.442134 2.328076 5.521591 2.435175 1.549320 0.000000 8.571245 3.660178 2.442879 2.422935 1.526038 2.549160 3.753492 0.000000 9.105318 2.933289 2.537587 4.978611 1.536087 2.528227 3.142995 2.558816 0.000000 4.551070 2.447574 3.293266 5.969058 3.661219 2.556902 1.512128 4.709110 4.610991 0.000000 8.526932 2.325474 1.454595 4.757075 2.512866 3.676778 3.569574 3.174568 2.956662 4.553177 0.000000 9.896874 4.833536 3.645243 2.790609 2.570535 3.633758 4.929354 1.394616 2.915809 6.000034 4.051142 0.000000 8.015455 4.142717 2.879561 1.336224 2.536266 3.128477 4.208331 1.403183 3.860511 4.755850 3.673469 2.383542 0.000000 4.026080 2.889854 3.383947 5.646837 4.110952 3.315053 2.531261 4.875588 5.315185 1.398375 4.525420 6.256656 4.554878 0.000000 4.026521 3.663836 4.624721 7.068102 4.783292 3.449208 2.521295 5.833851 5.562166 1.396115 5.883122 7.045438 5.910558 2.407988 0.000000 10.581356 6.037041 4.744155 2.397758 3.835714 4.772646 6.120776 2.409010 4.308501 7.032253 5.076940 1.394483 2.714669 7.119253 8.074068 0.000000 2.733318 4.249405 4.740013 6.504078 5.450451 4.550409 3.814022 6.085501 6.685640 2.426373 5.824598 7.461217 5.571628 1.392018 2.788655 8.208062 0.000000 2.732717 4.817980 5.702392 7.778178 5.979652 4.651002 3.810932 6.883588 6.887644 2.429024 6.944084 8.139309 6.733433 2.792660 1.394913 9.054454 2.427775 0.000000 10.053262 6.256699 4.908510 1.341728 4.274550 5.034738 6.325765 2.750717 5.133549 6.976146 5.336313 2.396186 2.291123 6.817270 8.042246 1.388684 7.749875 8.853622 0.000000 1.769577 5.031012 5.727980 7.510783 6.237494 5.081744 4.293035 6.971620 7.349523 2.781495 6.898563 8.302999 6.568377 2.397924 2.395760 9.096030 1.392215 1.389630 8.704858 0.000000 7.302041 3.214142 3.275320 4.961934 2.200747 1.089891 2.204213 3.071586 2.634917 3.195910 4.525733 3.833223 3.833273 4.177396 3.726217 4.982537 5.315199 4.966203 5.421927 5.623965 0.000000 6.255125 3.021923 2.744674 3.834277 2.183254 1.089377 2.178649 2.613271 3.448787 2.567702 4.172683 3.784330 2.699552 3.004461 3.430827 4.677806 4.071169 4.397482 4.659264 4.642358 1.766679 0.000000 6.513987 2.032459 3.134915 6.443728 3.047087 2.190315 1.092387 4.477750 3.257062 2.139165 4.176345 5.490202 5.132802 3.385213 2.633937 6.766810 4.544012 4.015504 7.132915 4.773640 2.369959 3.001732 0.000000 9.959133 3.526946 2.894883 5.091703 2.194975 3.496426 4.052796 2.806505 1.091684 5.496519 2.785459 2.851659 4.112746 6.050874 6.538717 4.156154 7.435647 7.843549 5.085406 8.212643 3.692453 4.319251 4.211923 0.000000 8.884734 2.570653 2.734444 5.886694 2.166263 2.747174 2.824999 3.492368 1.091544 4.334014 3.100949 3.998637 4.678683 5.183572 5.185649 5.390878 6.547118 6.552222 6.159624 7.115258 2.824513 3.800003 2.644079 1.768756 0.000000 9.516762 3.809315 3.467466 5.209593 2.171873 2.774571 3.667222 2.861716 1.092045 5.091012 4.018308 2.879071 4.214335 5.924010 5.861523 4.218516 7.243880 7.194162 5.187794 7.778440 2.456349 3.640124 3.644401 1.769171 1.764972 0.000000 9.160153 2.551356 2.141811 5.599867 2.839095 4.011312 3.800622 3.721627 2.687648 4.976686 1.096806 4.383006 4.502704 5.189431 6.201619 5.530202 6.524874 7.365944 6.017739 7.483559 4.680168 4.725796 4.132994 2.359196 2.599297 3.763460 0.000000 9.196108 3.279972 2.069126 4.161771 2.750655 4.124905 4.361383 2.865121 3.222395 5.333503 1.092159 3.515196 3.293902 5.209318 6.684327 4.350899 6.468633 7.718169 4.593768 7.605227 4.935392 4.489720 5.030805 2.808056 3.671452 4.175819 1.787600 0.000000 8.267437 2.608725 2.078528 5.304487 3.428195 4.366180 3.971877 4.060401 3.985797 4.675553 1.091707 5.026373 4.280161 4.404691 6.018922 5.947571 5.581909 6.940827 6.028747 6.735724 5.304207 4.747710 4.618665 3.850810 3.981394 5.057349 1.780861 1.771924 0.000000 10.509158 5.028990 4.013363 3.872702 2.813294 3.908566 5.133543 2.162983 2.551572 6.375345 4.284148 1.082333 3.382842 6.815742 7.352810 2.143883 8.086251 8.547983 3.376278 8.853254 3.900858 4.305879 5.496557 2.349831 3.623310 2.297831 4.343253 3.837778 5.341910 0.000000 7.028680 3.719671 2.628314 2.057346 2.726239 2.986868 3.768432 2.155804 4.223804 4.029980 3.591064 3.373467 1.084157 3.612119 5.218663 3.798371 4.555351 5.920212 3.256465 5.620707 3.874364 2.389565 4.799913 4.600239 4.846663 4.707223 4.531865 3.445773 3.974990 4.295618 0.000000 4.878377 2.603925 2.735116 5.001867 3.714316 3.327718 2.731263 4.339608 5.001576 2.150605 3.730119 5.732291 3.928153 1.083411 3.390126 6.540480 2.145128 3.876066 6.191427 3.380882 4.343857 3.040440 3.721285 5.581893 4.983916 5.731056 4.530042 4.330893 3.525448 6.352625 2.954835 0.000000 4.876764 3.982043 5.023550 7.569202 4.951290 3.570054 2.721894 6.098547 5.465948 2.153385 6.256681 7.186531 6.385679 3.394279 1.085305 8.290131 3.873909 2.144157 8.417738 3.377489 3.546434 3.766274 2.414539 6.494723 4.994353 5.622804 6.412617 7.076509 6.515405 7.349344 5.836341 4.290394 0.000000 11.627296 6.966970 5.700009 3.368681 4.726402 5.682681 7.052792 3.398520 4.944729 8.031553 5.916832 2.160820 3.797893 8.178335 9.036043 1.083783 9.277715 10.047083 2.149830 10.138365 5.765548 5.652871 7.617736 4.673459 6.035065 4.716754 6.254120 5.140953 6.818896 2.481007 4.881192 7.610127 9.183445 0.000000 2.869334 4.908148 5.209706 6.605200 6.051855 5.326855 4.685525 6.517944 7.369795 3.409659 6.158123 7.894200 5.815007 2.155760 3.871650 8.517191 1.083017 3.406528 7.911124 2.153884 6.170981 4.763185 5.494847 8.027526 7.302485 7.986734 6.959497 6.709734 5.782864 8.607829 4.743431 2.479218 4.956880 9.598654 0.000000 2.872098 5.760995 6.701431 8.709261 6.878401 5.477274 4.678946 7.797128 7.689850 3.411565 7.949542 9.001732 7.689117 3.875635 2.158814 9.919800 3.407926 1.082993 9.748541 2.153122 5.631536 5.251403 4.707209 8.685325 7.307830 7.904748 8.311113 8.739155 7.970875 9.363134 6.914746 4.959035 2.475883 10.883343 4.298710 0.000000 10.753377 7.305562 5.943982 2.068366 5.359068 6.074351 7.369316 3.836171 6.198155 7.942548 6.312577 3.389232 3.260121 7.702434 8.984132 2.155655 8.541193 9.719927 1.085838 9.501788 6.436996 5.625121 8.194020 6.102478 7.234477 6.212559 7.014587 5.506875 6.945153 4.285132 4.119928 7.066589 9.388386 2.489765 8.617912 10.601258 0.000000 C16H17ClN2O 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 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6091606 0.1483820 0.1329242 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= 550 RedAO= T EigKep= 1.13D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 7.47D-07 NBFU= 548 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= 564 564 564 564 564 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.09474898421 -1265.09474898 1 1.260449654520e+03 -6.191677130334e+03 2.053019541880e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774208351 LenY= 3773882881 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. PT674.900S Sun Nov 28 19:57:50 2021 GINC-BELVIS25 PAULAPLA 28-Nov-2021 0 Wavefunction pyrisoxazole_RS CONF28 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.094749 RMSD=3.703e-09 Dipole=2.4242661,0.2652361,1.5239271 Quadrupole=0.2664866,-4.9322274,4.6657408,4.9211648,2.3647642,-0.9974698 PG=C01 [X(C16H17Cl1N2O1)] 0 -5.0967580063 -2.7116525452 -0.3031897002 0 1.5385066023 -1.4675942217 -0.5702898711 0 1.7915485343 -0.068615815 -0.926929703 0 0.6884798687 3.9292146005 -0.6319079097 0 2.1122689641 0.5637866454 0.3912981068 0 0.9512213157 -0.0230733811 1.2284592083 0 0.7559697569 -1.4432677054 0.6408229483 0 1.9930101956 2.0760638411 0.2252077038 0 3.4625196736 0.1195185783 0.9735462989 0 -0.6932772676 -1.788519722 0.3819528799 0 2.8607217826 -0.1045313193 -1.9125394231 0 2.9378611238 2.9762429594 0.7170286606 0 0.8855200704 2.621322564 -0.441937007 0 -1.3413634869 -1.3383032564 -0.7724916136 0 -1.4156466004 -2.5304397104 1.3183690816 0 2.7441984782 4.3445329193 0.5303216048 0 -2.6874436236 -1.6185849164 -0.9898009572 0 -2.7668446529 -2.8152544487 1.1210685337 0 1.6116293562 4.7744483563 -0.148576971 0 -3.3849596915 -2.3526550071 -0.0343562553 0 1.187460081 -0.0484435433 2.2921370655 0 0.0448143628 0.5658142218 1.0928862095 0 1.1971892368 -2.1985091793 1.2952277659 0 4.3061835232 0.4955600952 0.3916549681 0 3.5189634781 -0.9704190052 0.9913958064 0 3.569030789 0.4772257943 1.9998325227 0 3.7408176676 -0.6687600085 -1.5807871906 0 3.1492440478 0.9260271132 -2.1305206969 0 2.4748909924 -0.5565571509 -2.8283071379 0 3.8198107957 2.6317179804 1.2413483557 0 0.1249024156 1.9620391592 -0.8446805133 0 -0.7875544267 -0.7687077616 -1.5091303412 0 -0.9238010617 -2.8968854985 2.2137419416 0 3.4635611161 5.0637620116 0.9042365685 0 -3.1858125775 -1.2712420538 -1.8864096614 0 -3.3221763461 -3.3923821401 1.8500433211 0 1.432375045 5.8326694458 -0.3131343029 Gaussian 16 28-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/octanol/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 pyrisoxazole_RS CONF28 octanol 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 35 16 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 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 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1613.1561599084 37 37 37 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 -0.0406360882 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.756165 0.000000 7.404287 1.465729 0.000000 8.813521 5.463688 4.157697 0.000000 7.948640 2.319561 1.496836 3.794764 0.000000 6.793560 2.380555 2.313855 4.376137 1.547021 0.000000 6.062539 1.442134 2.328076 5.521591 2.435175 1.549320 0.000000 8.571245 3.660178 2.442879 2.422935 1.526038 2.549160 3.753492 0.000000 9.105318 2.933289 2.537587 4.978611 1.536087 2.528227 3.142995 2.558816 0.000000 4.551070 2.447574 3.293266 5.969058 3.661219 2.556902 1.512128 4.709110 4.610991 0.000000 8.526932 2.325474 1.454595 4.757075 2.512866 3.676778 3.569574 3.174568 2.956662 4.553177 0.000000 9.896874 4.833536 3.645243 2.790609 2.570535 3.633758 4.929354 1.394616 2.915809 6.000034 4.051142 0.000000 8.015455 4.142717 2.879561 1.336224 2.536266 3.128477 4.208331 1.403183 3.860511 4.755850 3.673469 2.383542 0.000000 4.026080 2.889854 3.383947 5.646837 4.110952 3.315053 2.531261 4.875588 5.315185 1.398375 4.525420 6.256656 4.554878 0.000000 4.026521 3.663836 4.624721 7.068102 4.783292 3.449208 2.521295 5.833851 5.562166 1.396115 5.883122 7.045438 5.910558 2.407988 0.000000 10.581356 6.037041 4.744155 2.397758 3.835714 4.772646 6.120776 2.409010 4.308501 7.032253 5.076940 1.394483 2.714669 7.119253 8.074068 0.000000 2.733318 4.249405 4.740013 6.504078 5.450451 4.550409 3.814022 6.085501 6.685640 2.426373 5.824598 7.461217 5.571628 1.392018 2.788655 8.208062 0.000000 2.732717 4.817980 5.702392 7.778178 5.979652 4.651002 3.810932 6.883588 6.887644 2.429024 6.944084 8.139309 6.733433 2.792660 1.394913 9.054454 2.427775 0.000000 10.053262 6.256699 4.908510 1.341728 4.274550 5.034738 6.325765 2.750717 5.133549 6.976146 5.336313 2.396186 2.291123 6.817270 8.042246 1.388684 7.749875 8.853622 0.000000 1.769577 5.031012 5.727980 7.510783 6.237494 5.081744 4.293035 6.971620 7.349523 2.781495 6.898563 8.302999 6.568377 2.397924 2.395760 9.096030 1.392215 1.389630 8.704858 0.000000 7.302041 3.214142 3.275320 4.961934 2.200747 1.089891 2.204213 3.071586 2.634917 3.195910 4.525733 3.833223 3.833273 4.177396 3.726217 4.982537 5.315199 4.966203 5.421927 5.623965 0.000000 6.255125 3.021923 2.744674 3.834277 2.183254 1.089377 2.178649 2.613271 3.448787 2.567702 4.172683 3.784330 2.699552 3.004461 3.430827 4.677806 4.071169 4.397482 4.659264 4.642358 1.766679 0.000000 6.513987 2.032459 3.134915 6.443728 3.047087 2.190315 1.092387 4.477750 3.257062 2.139165 4.176345 5.490202 5.132802 3.385213 2.633937 6.766810 4.544012 4.015504 7.132915 4.773640 2.369959 3.001732 0.000000 9.959133 3.526946 2.894883 5.091703 2.194975 3.496426 4.052796 2.806505 1.091684 5.496519 2.785459 2.851659 4.112746 6.050874 6.538717 4.156154 7.435647 7.843549 5.085406 8.212643 3.692453 4.319251 4.211923 0.000000 8.884734 2.570653 2.734444 5.886694 2.166263 2.747174 2.824999 3.492368 1.091544 4.334014 3.100949 3.998637 4.678683 5.183572 5.185649 5.390878 6.547118 6.552222 6.159624 7.115258 2.824513 3.800003 2.644079 1.768756 0.000000 9.516762 3.809315 3.467466 5.209593 2.171873 2.774571 3.667222 2.861716 1.092045 5.091012 4.018308 2.879071 4.214335 5.924010 5.861523 4.218516 7.243880 7.194162 5.187794 7.778440 2.456349 3.640124 3.644401 1.769171 1.764972 0.000000 9.160153 2.551356 2.141811 5.599867 2.839095 4.011312 3.800622 3.721627 2.687648 4.976686 1.096806 4.383006 4.502704 5.189431 6.201619 5.530202 6.524874 7.365944 6.017739 7.483559 4.680168 4.725796 4.132994 2.359196 2.599297 3.763460 0.000000 9.196108 3.279972 2.069126 4.161771 2.750655 4.124905 4.361383 2.865121 3.222395 5.333503 1.092159 3.515196 3.293902 5.209318 6.684327 4.350899 6.468633 7.718169 4.593768 7.605227 4.935392 4.489720 5.030805 2.808056 3.671452 4.175819 1.787600 0.000000 8.267437 2.608725 2.078528 5.304487 3.428195 4.366180 3.971877 4.060401 3.985797 4.675553 1.091707 5.026373 4.280161 4.404691 6.018922 5.947571 5.581909 6.940827 6.028747 6.735724 5.304207 4.747710 4.618665 3.850810 3.981394 5.057349 1.780861 1.771924 0.000000 10.509158 5.028990 4.013363 3.872702 2.813294 3.908566 5.133543 2.162983 2.551572 6.375345 4.284148 1.082333 3.382842 6.815742 7.352810 2.143883 8.086251 8.547983 3.376278 8.853254 3.900858 4.305879 5.496557 2.349831 3.623310 2.297831 4.343253 3.837778 5.341910 0.000000 7.028680 3.719671 2.628314 2.057346 2.726239 2.986868 3.768432 2.155804 4.223804 4.029980 3.591064 3.373467 1.084157 3.612119 5.218663 3.798371 4.555351 5.920212 3.256465 5.620707 3.874364 2.389565 4.799913 4.600239 4.846663 4.707223 4.531865 3.445773 3.974990 4.295618 0.000000 4.878377 2.603925 2.735116 5.001867 3.714316 3.327718 2.731263 4.339608 5.001576 2.150605 3.730119 5.732291 3.928153 1.083411 3.390126 6.540480 2.145128 3.876066 6.191427 3.380882 4.343857 3.040440 3.721285 5.581893 4.983916 5.731056 4.530042 4.330893 3.525448 6.352625 2.954835 0.000000 4.876764 3.982043 5.023550 7.569202 4.951290 3.570054 2.721894 6.098547 5.465948 2.153385 6.256681 7.186531 6.385679 3.394279 1.085305 8.290131 3.873909 2.144157 8.417738 3.377489 3.546434 3.766274 2.414539 6.494723 4.994353 5.622804 6.412617 7.076509 6.515405 7.349344 5.836341 4.290394 0.000000 11.627296 6.966970 5.700009 3.368681 4.726402 5.682681 7.052792 3.398520 4.944729 8.031553 5.916832 2.160820 3.797893 8.178335 9.036043 1.083783 9.277715 10.047083 2.149830 10.138365 5.765548 5.652871 7.617736 4.673459 6.035065 4.716754 6.254120 5.140953 6.818896 2.481007 4.881192 7.610127 9.183445 0.000000 2.869334 4.908148 5.209706 6.605200 6.051855 5.326855 4.685525 6.517944 7.369795 3.409659 6.158123 7.894200 5.815007 2.155760 3.871650 8.517191 1.083017 3.406528 7.911124 2.153884 6.170981 4.763185 5.494847 8.027526 7.302485 7.986734 6.959497 6.709734 5.782864 8.607829 4.743431 2.479218 4.956880 9.598654 0.000000 2.872098 5.760995 6.701431 8.709261 6.878401 5.477274 4.678946 7.797128 7.689850 3.411565 7.949542 9.001732 7.689117 3.875635 2.158814 9.919800 3.407926 1.082993 9.748541 2.153122 5.631536 5.251403 4.707209 8.685325 7.307830 7.904748 8.311113 8.739155 7.970875 9.363134 6.914746 4.959035 2.475883 10.883343 4.298710 0.000000 10.753377 7.305562 5.943982 2.068366 5.359068 6.074351 7.369316 3.836171 6.198155 7.942548 6.312577 3.389232 3.260121 7.702434 8.984132 2.155655 8.541193 9.719927 1.085838 9.501788 6.436996 5.625121 8.194020 6.102478 7.234477 6.212559 7.014587 5.506875 6.945153 4.285132 4.119928 7.066589 9.388386 2.489765 8.617912 10.601258 0.000000 C16H17ClN2O 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 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6091606 0.1483820 0.1329242 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= 550 RedAO= T EigKep= 1.13D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 7.47D-07 NBFU= 548 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= 564 564 564 564 564 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.09474898421 -1265.09474898414 0.000000000073 -1265.09474898 2 1.260449654502e+03 -6.191677129858e+03 2.053019541421e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774208351 LenY= 3773882881 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 4.1957 295.50 0.0125 0.000 76 77 0.69798 -1264.94055837 2 Singlet-A 4.3323 286.19 0.0056 0.000 76 78 0.69652 3 Singlet-A 4.5550 272.19 0.0117 0.000 76 79 0.67859 76 80 0.16745 4 Singlet-A 4.6075 269.09 0.0344 0.000 76 79 -0.16609 76 80 0.67861 5 Singlet-A 4.9601 249.96 0.0070 0.000 72 77 -0.22545 73 77 0.62249 73 78 0.10353 74 77 -0.10602 75 77 0.17168 6 Singlet-A 5.1562 240.46 0.0155 0.000 72 78 0.22972 72 79 0.12919 72 80 -0.20182 73 80 -0.15718 75 77 0.10849 75 78 -0.32296 75 79 0.47203 7 Singlet-A 5.1894 238.92 0.0002 0.000 72 78 -0.12894 72 80 -0.17904 73 78 0.52817 73 79 0.12651 73 80 0.29458 74 78 -0.10584 75 79 0.16620 8 Singlet-A 5.2707 235.23 0.0931 0.000 71 78 -0.17027 71 80 -0.12533 74 77 0.39436 75 77 0.51346 75 78 0.10698 9 Singlet-A 5.3141 233.31 0.0039 0.000 76 81 0.67957 76 85 -0.13043 10 Singlet-A 5.4208 228.72 0.0085 0.000 71 78 -0.15082 71 80 -0.10726 73 77 0.17956 74 77 0.42709 75 77 -0.42378 75 78 0.15477 75 79 0.13368 PT26971.300S Sun Nov 28 20:26:04 2021 GINC-BELVIS25 PAULAPLA 28-Nov-2021 0 Electronic spectrum pyrisoxazole_RS CONF28 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.094749 RMSD=3.936e-10 PG=C01 [X(C16H17Cl1N2O1)] 0 -5.0967580063 -2.7116525452 -0.3031897002 0 1.5385066023 -1.4675942217 -0.5702898711 0 1.7915485343 -0.068615815 -0.926929703 0 0.6884798687 3.9292146005 -0.6319079097 0 2.1122689641 0.5637866454 0.3912981068 0 0.9512213157 -0.0230733811 1.2284592083 0 0.7559697569 -1.4432677054 0.6408229483 0 1.9930101956 2.0760638411 0.2252077038 0 3.4625196736 0.1195185783 0.9735462989 0 -0.6932772676 -1.788519722 0.3819528799 0 2.8607217826 -0.1045313193 -1.9125394231 0 2.9378611238 2.9762429594 0.7170286606 0 0.8855200704 2.621322564 -0.441937007 0 -1.3413634869 -1.3383032564 -0.7724916136 0 -1.4156466004 -2.5304397104 1.3183690816 0 2.7441984782 4.3445329193 0.5303216048 0 -2.6874436236 -1.6185849164 -0.9898009572 0 -2.7668446529 -2.8152544487 1.1210685337 0 1.6116293562 4.7744483563 -0.148576971 0 -3.3849596915 -2.3526550071 -0.0343562553 0 1.187460081 -0.0484435433 2.2921370655 0 0.0448143628 0.5658142218 1.0928862095 0 1.1971892368 -2.1985091793 1.2952277659 0 4.3061835232 0.4955600952 0.3916549681 0 3.5189634781 -0.9704190052 0.9913958064 0 3.569030789 0.4772257943 1.9998325227 0 3.7408176676 -0.6687600085 -1.5807871906 0 3.1492440478 0.9260271132 -2.1305206969 0 2.4748909924 -0.5565571509 -2.8283071379 0 3.8198107957 2.6317179804 1.2413483557 0 0.1249024156 1.9620391592 -0.8446805133 0 -0.7875544267 -0.7687077616 -1.5091303412 0 -0.9238010617 -2.8968854985 2.2137419416 0 3.4635611161 5.0637620116 0.9042365685 0 -3.1858125775 -1.2712420538 -1.8864096614 0 -3.3221763461 -3.3923821401 1.8500433211 0 1.432375045 5.8326694458 -0.3131343029 Gaussian 16 28-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/octanol/CONF2 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrisoxazole_RS CONF28 octanol 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 35 16 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 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 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1061 A 941 A 941 1364 1061 76 76 1613.1561599084 37 37 37 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 -0.0406360882 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.756165 0.000000 7.404287 1.465729 0.000000 8.813521 5.463688 4.157697 0.000000 7.948640 2.319561 1.496836 3.794764 0.000000 6.793560 2.380555 2.313855 4.376137 1.547021 0.000000 6.062539 1.442134 2.328076 5.521591 2.435175 1.549320 0.000000 8.571245 3.660178 2.442879 2.422935 1.526038 2.549160 3.753492 0.000000 9.105318 2.933289 2.537587 4.978611 1.536087 2.528227 3.142995 2.558816 0.000000 4.551070 2.447574 3.293266 5.969058 3.661219 2.556902 1.512128 4.709110 4.610991 0.000000 8.526932 2.325474 1.454595 4.757075 2.512866 3.676778 3.569574 3.174568 2.956662 4.553177 0.000000 9.896874 4.833536 3.645243 2.790609 2.570535 3.633758 4.929354 1.394616 2.915809 6.000034 4.051142 0.000000 8.015455 4.142717 2.879561 1.336224 2.536266 3.128477 4.208331 1.403183 3.860511 4.755850 3.673469 2.383542 0.000000 4.026080 2.889854 3.383947 5.646837 4.110952 3.315053 2.531261 4.875588 5.315185 1.398375 4.525420 6.256656 4.554878 0.000000 4.026521 3.663836 4.624721 7.068102 4.783292 3.449208 2.521295 5.833851 5.562166 1.396115 5.883122 7.045438 5.910558 2.407988 0.000000 10.581356 6.037041 4.744155 2.397758 3.835714 4.772646 6.120776 2.409010 4.308501 7.032253 5.076940 1.394483 2.714669 7.119253 8.074068 0.000000 2.733318 4.249405 4.740013 6.504078 5.450451 4.550409 3.814022 6.085501 6.685640 2.426373 5.824598 7.461217 5.571628 1.392018 2.788655 8.208062 0.000000 2.732717 4.817980 5.702392 7.778178 5.979652 4.651002 3.810932 6.883588 6.887644 2.429024 6.944084 8.139309 6.733433 2.792660 1.394913 9.054454 2.427775 0.000000 10.053262 6.256699 4.908510 1.341728 4.274550 5.034738 6.325765 2.750717 5.133549 6.976146 5.336313 2.396186 2.291123 6.817270 8.042246 1.388684 7.749875 8.853622 0.000000 1.769577 5.031012 5.727980 7.510783 6.237494 5.081744 4.293035 6.971620 7.349523 2.781495 6.898563 8.302999 6.568377 2.397924 2.395760 9.096030 1.392215 1.389630 8.704858 0.000000 7.302041 3.214142 3.275320 4.961934 2.200747 1.089891 2.204213 3.071586 2.634917 3.195910 4.525733 3.833223 3.833273 4.177396 3.726217 4.982537 5.315199 4.966203 5.421927 5.623965 0.000000 6.255125 3.021923 2.744674 3.834277 2.183254 1.089377 2.178649 2.613271 3.448787 2.567702 4.172683 3.784330 2.699552 3.004461 3.430827 4.677806 4.071169 4.397482 4.659264 4.642358 1.766679 0.000000 6.513987 2.032459 3.134915 6.443728 3.047087 2.190315 1.092387 4.477750 3.257062 2.139165 4.176345 5.490202 5.132802 3.385213 2.633937 6.766810 4.544012 4.015504 7.132915 4.773640 2.369959 3.001732 0.000000 9.959133 3.526946 2.894883 5.091703 2.194975 3.496426 4.052796 2.806505 1.091684 5.496519 2.785459 2.851659 4.112746 6.050874 6.538717 4.156154 7.435647 7.843549 5.085406 8.212643 3.692453 4.319251 4.211923 0.000000 8.884734 2.570653 2.734444 5.886694 2.166263 2.747174 2.824999 3.492368 1.091544 4.334014 3.100949 3.998637 4.678683 5.183572 5.185649 5.390878 6.547118 6.552222 6.159624 7.115258 2.824513 3.800003 2.644079 1.768756 0.000000 9.516762 3.809315 3.467466 5.209593 2.171873 2.774571 3.667222 2.861716 1.092045 5.091012 4.018308 2.879071 4.214335 5.924010 5.861523 4.218516 7.243880 7.194162 5.187794 7.778440 2.456349 3.640124 3.644401 1.769171 1.764972 0.000000 9.160153 2.551356 2.141811 5.599867 2.839095 4.011312 3.800622 3.721627 2.687648 4.976686 1.096806 4.383006 4.502704 5.189431 6.201619 5.530202 6.524874 7.365944 6.017739 7.483559 4.680168 4.725796 4.132994 2.359196 2.599297 3.763460 0.000000 9.196108 3.279972 2.069126 4.161771 2.750655 4.124905 4.361383 2.865121 3.222395 5.333503 1.092159 3.515196 3.293902 5.209318 6.684327 4.350899 6.468633 7.718169 4.593768 7.605227 4.935392 4.489720 5.030805 2.808056 3.671452 4.175819 1.787600 0.000000 8.267437 2.608725 2.078528 5.304487 3.428195 4.366180 3.971877 4.060401 3.985797 4.675553 1.091707 5.026373 4.280161 4.404691 6.018922 5.947571 5.581909 6.940827 6.028747 6.735724 5.304207 4.747710 4.618665 3.850810 3.981394 5.057349 1.780861 1.771924 0.000000 10.509158 5.028990 4.013363 3.872702 2.813294 3.908566 5.133543 2.162983 2.551572 6.375345 4.284148 1.082333 3.382842 6.815742 7.352810 2.143883 8.086251 8.547983 3.376278 8.853254 3.900858 4.305879 5.496557 2.349831 3.623310 2.297831 4.343253 3.837778 5.341910 0.000000 7.028680 3.719671 2.628314 2.057346 2.726239 2.986868 3.768432 2.155804 4.223804 4.029980 3.591064 3.373467 1.084157 3.612119 5.218663 3.798371 4.555351 5.920212 3.256465 5.620707 3.874364 2.389565 4.799913 4.600239 4.846663 4.707223 4.531865 3.445773 3.974990 4.295618 0.000000 4.878377 2.603925 2.735116 5.001867 3.714316 3.327718 2.731263 4.339608 5.001576 2.150605 3.730119 5.732291 3.928153 1.083411 3.390126 6.540480 2.145128 3.876066 6.191427 3.380882 4.343857 3.040440 3.721285 5.581893 4.983916 5.731056 4.530042 4.330893 3.525448 6.352625 2.954835 0.000000 4.876764 3.982043 5.023550 7.569202 4.951290 3.570054 2.721894 6.098547 5.465948 2.153385 6.256681 7.186531 6.385679 3.394279 1.085305 8.290131 3.873909 2.144157 8.417738 3.377489 3.546434 3.766274 2.414539 6.494723 4.994353 5.622804 6.412617 7.076509 6.515405 7.349344 5.836341 4.290394 0.000000 11.627296 6.966970 5.700009 3.368681 4.726402 5.682681 7.052792 3.398520 4.944729 8.031553 5.916832 2.160820 3.797893 8.178335 9.036043 1.083783 9.277715 10.047083 2.149830 10.138365 5.765548 5.652871 7.617736 4.673459 6.035065 4.716754 6.254120 5.140953 6.818896 2.481007 4.881192 7.610127 9.183445 0.000000 2.869334 4.908148 5.209706 6.605200 6.051855 5.326855 4.685525 6.517944 7.369795 3.409659 6.158123 7.894200 5.815007 2.155760 3.871650 8.517191 1.083017 3.406528 7.911124 2.153884 6.170981 4.763185 5.494847 8.027526 7.302485 7.986734 6.959497 6.709734 5.782864 8.607829 4.743431 2.479218 4.956880 9.598654 0.000000 2.872098 5.760995 6.701431 8.709261 6.878401 5.477274 4.678946 7.797128 7.689850 3.411565 7.949542 9.001732 7.689117 3.875635 2.158814 9.919800 3.407926 1.082993 9.748541 2.153122 5.631536 5.251403 4.707209 8.685325 7.307830 7.904748 8.311113 8.739155 7.970875 9.363134 6.914746 4.959035 2.475883 10.883343 4.298710 0.000000 10.753377 7.305562 5.943982 2.068366 5.359068 6.074351 7.369316 3.836171 6.198155 7.942548 6.312577 3.389232 3.260121 7.702434 8.984132 2.155655 8.541193 9.719927 1.085838 9.501788 6.436996 5.625121 8.194020 6.102478 7.234477 6.212559 7.014587 5.506875 6.945153 4.285132 4.119928 7.066589 9.388386 2.489765 8.617912 10.601258 0.000000 C16H17ClN2O 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 0 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6091606 0.1483820 0.1329242 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= 941 RedAO= T EigKep= 1.08D-06 NBF= 941 NBsUse= 937 1.00D-06 EigRej= 7.91D-07 NBFU= 937 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= 1043 1043 1043 1043 1043 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.09940575998 -1265.15288168582 -0.053475925837 -1265.15285414074 0.000027545080 -1265.15315835518 -0.000304214447 -1265.15318315002 -0.000024794838 -1265.15318680385 -0.000003653831 -1265.15318705363 -0.000000249775 -1265.15318707214 -0.000000018516 -1265.15318707281 -0.000000000665 -1265.15318707300 -0.000000000196 -1265.15318707315 -0.000000000142 -1265.15318707295 0.000000000196 -1265.15318707 12 1.260185859153e+03 -6.191730167521e+03 2.053277936345e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772595439 LenY= 3771468657 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. PT29232S Sun Nov 28 20:56:36 2021 GINC-BELVIS25 PAULAPLA 28-Nov-2021 0 Single Point pyrisoxazole_RS CONF28 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.1531871 RMSD=4.351e-09 Dipole=2.3967796,0.2362473,1.4767738 Quadrupole=0.0319377,-4.7468836,4.7149459,4.5116207,2.2664724,-0.917438 PG=C01 [X(C16H17Cl1N2O1)] 0 -5.0967580063 -2.7116525452 -0.3031897002 0 1.5385066023 -1.4675942217 -0.5702898711 0 1.7915485343 -0.068615815 -0.926929703 0 0.6884798687 3.9292146005 -0.6319079097 0 2.1122689641 0.5637866454 0.3912981068 0 0.9512213157 -0.0230733811 1.2284592083 0 0.7559697569 -1.4432677054 0.6408229483 0 1.9930101956 2.0760638411 0.2252077038 0 3.4625196736 0.1195185783 0.9735462989 0 -0.6932772676 -1.788519722 0.3819528799 0 2.8607217826 -0.1045313193 -1.9125394231 0 2.9378611238 2.9762429594 0.7170286606 0 0.8855200704 2.621322564 -0.441937007 0 -1.3413634869 -1.3383032564 -0.7724916136 0 -1.4156466004 -2.5304397104 1.3183690816 0 2.7441984782 4.3445329193 0.5303216048 0 -2.6874436236 -1.6185849164 -0.9898009572 0 -2.7668446529 -2.8152544487 1.1210685337 0 1.6116293562 4.7744483563 -0.148576971 0 -3.3849596915 -2.3526550071 -0.0343562553 0 1.187460081 -0.0484435433 2.2921370655 0 0.0448143628 0.5658142218 1.0928862095 0 1.1971892368 -2.1985091793 1.2952277659 0 4.3061835232 0.4955600952 0.3916549681 0 3.5189634781 -0.9704190052 0.9913958064 0 3.569030789 0.4772257943 1.9998325227 0 3.7408176676 -0.6687600085 -1.5807871906 0 3.1492440478 0.9260271132 -2.1305206969 0 2.4748909924 -0.5565571509 -2.8283071379 0 3.8198107957 2.6317179804 1.2413483557 0 0.1249024156 1.9620391592 -0.8446805133 0 -0.7875544267 -0.7687077616 -1.5091303412 0 -0.9238010617 -2.8968854985 2.2137419416 0 3.4635611161 5.0637620116 0.9042365685 0 -3.1858125775 -1.2712420538 -1.8864096614 0 -3.3221763461 -3.3923821401 1.8500433211 0 1.432375045 5.8326694458 -0.3131343029