Gaussian 16 GINC-C-3PO STEFANO 1a_optimization_1 ES64L-G16RevC.02 1-Apr-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 41 41 (5D, 7F) def2SVP UwB97XD def2SVP FOpt #p opt freq uwb97xd scrf=(smd,solvent=dichloromethane) nosymm def2svp 281.16116099999994 0 3 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;17;18;20;21;14;16;19;15;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nC0C0C0C0C0C0C0C0C0C0C0C0C0N0P0O0C0C0O0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4112,3.366,-1.77;-4.1284,2.3926,-1.0675;-3.4691,1.3927,-.3623;-2.0532,1.3223,-.3424;-1.3461,2.3357,-1.0387;-2.014,3.3305,-1.7418;-1.322,.3091,.3945;-1.9221,-.9247,.9189;-2.9062,-1.6378,.2021;-3.432,-2.8274,.6983;-2.9932,-3.342,1.9199;-2.0118,-2.655,2.6372;-1.4796,-1.4681,2.1435;.0014,.5857,.6643;3.3812,-1.6943,.2296;4.6384,-.7165,.5482;4.6177,.1761,1.668;5.9768,.821,1.7882;3.7229,-2.1707,-1.2717;3.7251,-1.2639,-2.3928;2.5358,-1.5309,-3.2837;-3.238,-1.2727,-.7717;-.7198,-.936,2.7199;-4.1841,-3.3657,.1162;-1.6595,-3.0457,3.5951;-3.4083,-4.2756,2.3066;-4.0588,.6706,.2042;-.2548,2.3209,-1.0255;-5.221,2.4202,-1.0588;-1.4373,4.0899,-2.2762;-3.9352,4.1487,-2.3232;3.7312,-.2237,-2.03;4.6711,-1.4365,-2.926;2.5602,-.8519,-4.1496;2.5509,-2.5668,-3.6538;1.5924,-1.3644,-2.7426;4.3649,-.3841,2.5844;3.828,.9281,1.5078;5.9803,1.5193,2.6382;6.7572,.0641,1.9561;6.224,1.3843,.876; g16 /opt/share/sw/Gaussian/g16/l1.exe "/tmp/Gau-60629.inp" -scrdir="/tmp/" chk=42-3diss_wB97XD_def2svp_SMD-DCM_ener_opt_freq.chk mem=64GB nproc=16 #p opt freq uwb97xd scrf=(smd,solvent=dichloromethane) nosymm def2svp 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=9,74=-58,116=2/1,2,3 4//1 5/5=2,38=5,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=9,74=-58,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=9/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 1a_optimization_1 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 12 12 12 12 12 12 12 12 12 12 12 12 12 14 31 16 12 12 16 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 14.0030740 30.9737634 15.9949146 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/share/sw/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 17 18 18 18 19 20 20 20 21 21 21 2 6 31 3 29 4 27 5 7 6 28 30 8 14 9 13 10 22 11 24 12 26 13 25 23 38 16 19 17 18 37 38 39 40 41 20 21 32 33 34 35 36 1.3984 1.3979 1.0923 1.3898 1.093 1.4178 1.0909 1.4183 1.4506 1.3893 1.0916 1.0931 1.4689 1.3787 1.4109 1.4109 1.392 1.0916 1.3963 1.0928 1.3963 1.0924 1.3913 1.0928 1.0921 3.9333 1.6243 1.6118 1.4322 1.5091 1.1034 1.1021 1.1001 1.1001 1.1003 1.4419 1.5098 1.1017 1.0996 1.1006 1.1001 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 8 7 7 9 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 16 15 16 16 16 18 18 37 17 17 17 39 39 40 15 19 19 19 21 21 32 20 20 20 34 34 35 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 16 17 17 17 17 17 17 18 18 18 18 18 18 19 20 20 20 20 20 20 21 21 21 21 21 21 38 6 31 31 3 29 29 4 27 27 5 7 7 6 28 28 5 30 30 8 14 14 9 13 13 10 22 22 11 24 24 12 26 26 13 25 25 12 23 23 19 17 18 37 38 37 38 38 39 40 41 40 41 41 20 21 32 33 32 33 33 34 35 36 35 36 36 17 119.0003 120.4752 120.521 120.8258 119.9406 119.2293 121.1007 118.9001 119.9786 117.0936 123.0401 119.8125 121.3623 118.8689 119.7659 120.5879 119.9877 119.4244 124.2058 116.3057 119.3932 121.8765 120.3503 117.713 120.9484 119.7473 119.2709 120.5394 119.4081 120.0473 119.2707 120.3502 120.3777 120.4176 120.0646 119.5172 121.1031 119.2516 119.6356 101.3336 121.1517 108.395 109.6522 108.7806 110.9204 111.4281 107.6341 109.6132 110.9181 110.7995 108.4551 108.3592 108.6242 122.5965 110.2692 109.7397 106.2376 111.4452 111.3373 107.645 109.7348 110.7386 111.0004 108.4191 108.2242 108.647 131.979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A68 A69 7 7 14 14 38 38 21 21 -1 -2 177.7023 estimate D2E/DX2|estimate D2E/DX2 186.4513 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 6 6 31 31 2 2 31 31 1 1 29 29 2 2 27 27 3 3 7 7 3 3 5 5 4 4 28 28 4 4 14 14 4 8 7 7 13 13 7 7 9 9 8 8 22 22 9 9 24 24 10 10 26 26 11 11 25 25 19 16 15 15 15 16 16 16 37 37 37 38 38 38 16 18 37 15 15 15 19 19 19 32 32 32 33 33 33 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 20 20 20 20 20 20 20 20 20 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 38 38 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 19 17 17 17 18 18 18 18 18 18 18 18 18 38 38 38 20 20 20 21 21 21 21 21 21 21 21 21 3 29 3 29 5 30 5 30 4 27 4 27 5 7 5 7 6 28 6 28 8 14 8 14 1 30 1 30 9 13 9 13 17 17 10 22 10 22 12 23 12 23 11 24 11 24 12 26 12 26 13 25 13 25 8 23 8 23 17 20 18 37 38 39 40 41 39 40 41 39 40 41 14 14 14 21 32 33 34 35 36 34 35 36 34 35 36 -0.7439 178.4982 179.9385 -0.8194 0.686 -179.3263 -179.9968 -0.0091 -0.5227 177.8268 -179.7701 -1.4206 1.7781 179.0995 -176.5538 0.7676 -1.8394 178.7815 -179.2515 1.3694 15.5917 -160.8268 -167.1567 16.4248 0.639 -179.3487 -179.9874 0.0248 37.986 -144.9004 -145.699 31.4145 -152.2493 29.3609 177.9806 0.1015 0.7942 -177.0849 -178.2594 2.8815 -1.028 -179.8872 -0.0623 -179.2289 177.8267 -1.3399 -0.4618 179.9643 178.6995 -0.8744 0.2297 179.9495 179.8035 -0.4767 0.5306 179.3854 -179.1907 -0.3358 165.937 -66.2137 173.4136 52.1931 -65.2714 179.4676 -60.7983 59.9267 -60.0975 59.6366 -179.6384 59.7984 179.5325 -59.7424 53.0414 172.4819 -65.6982 -108.3134 14.8203 130.9196 -178.5445 -58.8898 61.8782 59.3225 178.9772 -60.2548 -60.881 58.7736 179.5416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. Berny optimization. local minimum Step number 55 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00251 0.00294 0.00416 0.00547 0.00640 0.00844 0.01106 0.01365 0.01764 0.01894 0.01917 0.02042 0.02072 0.02076 0.02111 0.02124 0.02131 0.02139 0.02153 0.02163 0.02170 0.02177 0.02177 0.02186 0.02236 0.02411 0.02663 0.02893 0.03353 0.04307 0.05102 0.05530 0.05712 0.05755 0.05769 0.05853 0.05975 0.06044 0.09445 0.11688 0.12468 0.14318 0.15257 0.15467 0.15901 0.15988 0.15991 0.15994 0.16000 0.16002 0.16003 0.16006 0.16009 0.16017 0.16020 0.16042 0.16089 0.16195 0.16479 0.18161 0.19561 0.21914 0.21987 0.22014 0.22031 0.22264 0.22683 0.23528 0.24294 0.24867 0.27568 0.29809 0.31706 0.32238 0.33325 0.33446 0.33553 0.33624 0.33660 0.33671 0.33691 0.33707 0.33755 0.34082 0.34444 0.34463 0.34482 0.34488 0.34490 0.34537 0.34548 0.34584 0.34658 0.34703 0.35021 0.36763 0.38505 0.40187 0.40712 0.40819 0.41267 0.41796 0.43491 0.44076 0.44488 0.44870 0.45250 0.45684 0.46255 0.47051 0.47332 0.47558 0.52274 0.63680 0.68799 2.72645 -2.42673913e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.63743 2.63667 2.06446 2.63308 2.06414 2.64687 2.06416 2.64727 2.83207 2.63289 2.06360 2.06410 2.82896 2.38308 2.64653 2.64873 2.63362 2.06321 2.63576 2.06392 2.63752 2.06432 2.63155 2.06415 2.06392 4.72934 3.13339 3.09848 2.69319 2.85519 2.08896 2.08650 2.07940 2.07974 2.07978 2.69723 2.86395 2.08156 2.07864 2.07962 2.07982 2.07997 2.09384 2.09421 2.09513 2.09750 2.09692 2.08877 2.09420 2.09414 2.09484 2.08896 2.10698 2.08688 2.09588 2.08643 2.10081 2.09597 2.09732 2.08989 2.10800 2.07987 2.09507 2.10473 2.09042 2.08672 2.09570 2.09628 2.09113 2.09746 2.08832 2.09740 2.09330 2.09485 2.09503 2.09633 2.09689 2.08996 2.09686 2.08713 2.09915 1.74165 2.08704 1.89944 1.92570 1.90774 1.92387 1.92931 1.87782 1.91984 1.93483 1.93107 1.89345 1.89012 1.89344 2.17461 1.97140 1.90973 1.83826 1.92822 1.93093 1.88134 1.91436 1.93755 1.93783 1.89117 1.88449 1.89705 3.01163 2.44855 4.07479 -0.00478 3.13770 3.13454 -0.00616 -0.00076 3.13811 -3.14008 -0.00121 0.00469 3.14069 -3.13779 -0.00179 0.00091 3.11337 -3.13509 -0.02263 -0.00643 -3.13503 -3.11923 0.03536 0.72363 -2.44157 -2.44706 0.67092 0.00636 -3.13251 3.13485 -0.00403 0.56928 -2.62769 -2.54849 0.53772 -1.82752 0.56228 3.08504 -0.04349 -0.00129 -3.12982 -3.08743 0.06439 -0.00064 -3.13201 0.00208 -3.13484 3.13065 -0.00627 -0.00094 3.14044 3.13596 -0.00584 -0.00100 3.13687 3.14081 -0.00451 0.00179 3.13309 -3.13610 -0.00480 2.66543 -0.68752 2.88293 0.76996 -1.29164 3.12733 -1.06174 1.03974 -1.04177 1.05235 -3.12936 1.03201 3.12613 -1.05557 0.69504 2.78537 -1.39627 -1.06523 1.09052 3.10865 -3.05991 -0.97045 1.14194 1.07776 -3.11596 -1.00357 -1.00418 1.08528 -3.08551 0.00000 -0.00000 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 -0.00001 -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 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-0.00001 0.00001 0.00010 -0.00008 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00016 -0.00016 -0.00016 -0.00002 -0.00001 -0.00001 -0.00005 -0.00007 -0.00005 -0.00004 -0.00006 -0.00004 -0.00005 -0.00007 -0.00005 2.63743 2.63667 2.06446 2.63308 2.06414 2.64687 2.06416 2.64726 2.83207 2.63290 2.06360 2.06410 2.82897 2.38308 2.64653 2.64873 2.63362 2.06321 2.63576 2.06392 2.63752 2.06432 2.63155 2.06415 2.06392 4.72956 3.13338 3.09848 2.69319 2.85519 2.08896 2.08650 2.07940 2.07974 2.07978 2.69724 2.86395 2.08156 2.07864 2.07962 2.07982 2.07997 2.09384 2.09421 2.09513 2.09750 2.09692 2.08877 2.09420 2.09414 2.09483 2.08897 2.10697 2.08688 2.09587 2.08643 2.10081 2.09597 2.09732 2.08989 2.10800 2.07989 2.09505 2.10473 2.09042 2.08672 2.09570 2.09628 2.09114 2.09746 2.08832 2.09740 2.09330 2.09485 2.09504 2.09633 2.09690 2.08995 2.09686 2.08713 2.09915 1.74164 2.08704 1.89944 1.92570 1.90774 1.92387 1.92931 1.87783 1.91983 1.93483 1.93107 1.89345 1.89012 1.89344 2.17460 1.97140 1.90973 1.83826 1.92823 1.93092 1.88134 1.91435 1.93754 1.93784 1.89116 1.88449 1.89706 3.01143 2.44882 4.07491 -0.00478 3.13770 3.13454 -0.00616 -0.00075 3.13811 -3.14008 -0.00121 0.00469 3.14069 -3.13779 -0.00178 0.00091 3.11337 -3.13509 -0.02263 -0.00643 -3.13503 -3.11923 0.03535 0.72356 -2.44164 -2.44713 0.67085 0.00636 -3.13251 3.13486 -0.00402 0.56932 -2.62767 -2.54845 0.53774 -1.82751 0.56235 3.08502 -0.04352 -0.00130 -3.12983 -3.08740 0.06440 -0.00063 -3.13201 0.00208 -3.13484 3.13065 -0.00627 -0.00093 3.14045 3.13596 -0.00585 -0.00100 3.13686 3.14081 -0.00451 0.00178 3.13309 -3.13610 -0.00479 2.66553 -0.68760 2.88289 0.76992 -1.29168 3.12729 -1.06177 1.03971 -1.04181 1.05231 -3.12939 1.03198 3.12610 -1.05560 0.69489 2.78521 -1.39643 -1.06525 1.09051 3.10864 -3.05996 -0.97052 1.14189 1.07772 -3.11603 -1.00361 -1.00423 1.08521 -3.08556 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001074 0.000282 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.010947e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 17 18 18 18 19 20 20 20 21 21 21 2 6 31 3 29 4 27 5 7 6 28 30 8 14 9 13 10 22 11 24 12 26 13 25 23 38 16 19 17 18 37 38 39 40 41 20 21 32 33 34 35 36 1.3957 1.3953 1.0925 1.3934 1.0923 1.4007 1.0923 1.4009 1.4987 1.3933 1.092 1.0923 1.497 1.2611 1.4005 1.4016 1.3937 1.0918 1.3948 1.0922 1.3957 1.0924 1.3926 1.0923 1.0922 2.5027 1.6581 1.6396 1.4252 1.5109 1.1054 1.1041 1.1004 1.1006 1.1006 1.4273 1.5155 1.1015 1.1 1.1005 1.1006 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 8 7 7 9 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 16 15 16 16 16 18 18 37 17 17 17 39 39 40 15 19 19 19 21 21 32 20 20 20 34 34 35 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 16 17 17 17 17 17 17 18 18 18 18 18 18 19 20 20 20 20 20 20 21 21 21 21 21 21 38 6 31 31 3 29 29 4 27 27 5 7 7 6 28 28 5 30 30 8 14 14 9 13 13 10 22 22 11 24 24 12 26 26 13 25 25 12 23 23 19 17 18 37 38 37 38 38 39 40 41 40 41 41 20 21 32 33 32 33 33 34 35 36 35 36 36 17 119.968 119.9897 120.0422 120.1778 120.1446 119.6776 119.9887 119.9853 120.0253 119.6888 120.7211 119.5692 120.0848 119.5434 120.3676 120.0903 120.1674 119.7421 120.7795 119.168 120.0387 120.5922 119.7721 119.5602 120.0747 120.1079 119.8131 120.1755 119.6518 120.1722 119.9374 120.0261 120.0366 120.1108 120.1432 119.7456 120.1413 119.5836 120.2725 99.7893 119.5785 108.8301 110.3345 109.3056 110.2296 110.5411 107.5913 109.9985 110.8574 110.642 108.4869 108.296 108.4864 124.5962 112.9528 109.4197 105.3247 110.4789 110.6339 107.7926 109.6845 111.0134 111.0292 108.3563 107.9732 108.6929 172.5538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 7 14 38 21 -1 140.2913 -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 6 6 31 31 2 2 31 31 1 1 29 29 2 2 27 27 3 3 7 7 3 3 5 5 4 4 28 28 4 4 14 14 4 8 7 7 13 13 7 7 9 9 8 8 22 22 9 9 24 24 10 10 26 26 11 11 25 25 19 16 15 15 15 16 16 16 37 37 37 38 38 38 16 18 37 15 15 15 19 19 19 32 32 32 33 33 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 20 20 20 20 20 20 20 20 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 38 38 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 19 17 17 17 18 18 18 18 18 18 18 18 18 38 38 38 20 20 20 21 21 21 21 21 21 21 21 3 29 3 29 5 30 5 30 4 27 4 27 5 7 5 7 6 28 6 28 8 14 8 14 1 30 1 30 9 13 9 13 17 17 10 22 10 22 12 23 12 23 11 24 11 24 12 26 12 26 13 25 13 25 8 23 8 23 17 20 18 37 38 39 40 41 39 40 41 39 40 41 14 14 14 21 32 33 34 35 36 34 35 36 34 35 -0.274 179.777 179.596 -0.353 -0.0434 179.8004 -179.9133 -0.0695 0.2687 179.9484 -179.782 -0.1023 0.0521 178.3829 -179.6274 -1.2967 -0.3686 -179.6239 -178.7187 2.0259 41.4609 -139.8919 -140.2063 38.4408 0.3647 -179.4798 179.6139 -0.2307 32.6176 -150.5555 -146.0178 30.8091 -104.7092 32.2165 176.7597 -2.4919 -0.0739 -179.3255 -176.8967 3.6892 -0.0368 -179.451 0.1193 -179.6133 179.3731 -0.3595 -0.0537 179.934 179.6775 -0.3348 -0.0573 179.7294 179.955 -0.2583 0.1024 179.5126 -179.6851 -0.275 152.7178 -39.392 165.1795 44.1156 -74.0055 179.1826 -60.8331 59.5729 -59.6892 60.2951 -179.2989 59.1299 179.1142 -60.4797 39.823 159.59 -80.0007 -61.0332 62.4824 178.1125 -175.3201 -55.6029 65.4284 61.7512 -178.5315 -57.5002 -57.5351 62.1822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D2 -0.0222926422 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.16116099999994 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0.000000 1.395666 0.000000 2.417533 1.393366 0.000000 2.795051 2.419565 1.400663 0.000000 2.416039 2.790963 2.422389 1.400873 0.000000 1.395267 2.416630 2.793058 2.420832 1.393266 0.000000 4.293422 3.797344 2.520432 1.498667 2.506092 3.788615 0.000000 5.235812 4.467456 3.108860 2.604472 3.779563 4.955993 1.497023 0.000000 5.227727 4.413996 3.241213 3.058918 4.154861 5.118874 2.517220 1.400481 0.000000 6.481068 5.570256 4.457481 4.435963 5.544230 6.468292 3.795047 2.420705 1.393653 0.000000 7.537424 6.563357 5.331394 5.241688 6.426898 7.476734 4.292454 2.796571 2.416989 1.394784 0.000000 7.545520 6.601187 5.253749 4.992985 6.194349 7.369383 3.788620 2.421577 2.791844 2.415881 1.395716 0.000000 6.504532 5.663544 4.274036 3.824604 4.991750 6.221768 2.507892 1.401648 2.421320 2.790399 2.416062 1.392556 0.000000 5.016335 4.732259 3.562700 2.382962 2.908782 4.264689 1.261073 2.391955 3.591556 4.755885 5.023684 4.253942 2.892592 0.000000 7.963922 7.623746 6.476202 5.566274 6.031357 7.247958 4.494978 3.836387 3.814677 3.864859 3.937707 3.958500 3.907092 4.583634 0.000000 8.209313 8.031656 6.879301 5.736996 5.989385 7.284155 4.575140 4.355278 4.782385 5.140584 5.111850 4.716598 4.319879 4.207409 1.658118 0.000000 8.219890 7.961455 6.724010 5.575901 5.944279 7.316038 4.237968 4.123050 4.927857 5.369893 5.116152 4.349228 3.784759 3.600321 2.667098 1.425174 0.000000 9.149801 9.032577 7.853612 6.613437 6.776620 8.116082 5.352269 5.486095 6.375819 6.877370 6.594917 5.742789 5.126444 4.461740 3.946090 2.388294 1.510900 0.000000 7.740701 7.614949 6.679520 5.754386 5.927319 6.962468 5.039503 4.628365 4.301748 4.499760 4.991912 5.276059 5.107682 5.237951 1.639647 2.522361 3.831236 4.872488 0.000000 7.078155 7.199578 6.417460 5.360620 5.202863 6.140695 4.886541 4.897994 4.694213 5.251295 5.924888 6.089023 5.615753 4.982709 2.717214 2.923478 4.129171 4.946868 1.427315 0.000000 5.571249 5.727000 5.005603 3.937618 3.713646 4.639789 3.705225 3.985208 3.836790 4.727076 5.582959 5.687970 4.973788 3.949700 3.262395 3.466483 4.288531 5.229862 2.453816 1.515537 0.000000 4.478792 3.791692 2.849624 2.747008 3.644292 4.415736 2.732221 2.165046 1.091806 2.155761 3.404753 3.883603 3.413096 3.889397 4.275133 5.222916 5.529054 6.915874 4.358990 4.506146 3.465789 0.000000 6.825098 6.053081 4.670681 4.104477 5.180234 6.454500 2.707818 2.160791 3.409728 3.882549 3.407683 2.159978 1.092181 2.649003 4.437771 4.464182 3.597491 4.729219 5.716209 6.113701 5.471465 4.313938 0.000000 6.790434 5.904014 4.973523 5.087188 6.101399 6.875575 4.669348 3.408484 2.154344 1.092180 2.160916 3.407243 3.882566 5.693334 4.359590 5.801003 6.221924 7.727184 4.705843 5.495378 5.058944 2.476810 4.974719 0.000000 8.528243 7.563805 6.205378 5.937060 7.131435 8.338262 4.660805 3.410053 3.884133 3.407012 2.161545 1.092299 2.154462 4.935982 4.514979 5.126381 4.591615 5.852361 5.981089 6.873415 6.596904 4.975900 2.485093 4.311287 0.000000 8.517145 7.506933 6.324380 6.309135 7.490422 8.508191 5.384725 3.888965 3.406588 2.159537 1.092393 2.160487 3.405800 6.091793 4.479075 5.760102 5.831806 7.278557 5.525678 6.610075 6.433361 4.305334 4.309834 2.490348 2.491033 0.000000 3.407034 2.157756 1.092307 2.164744 3.413575 3.885360 2.734507 2.845895 2.937975 3.943140 4.685045 4.628654 3.812257 3.846724 6.487344 7.026092 6.799819 8.019757 6.884581 6.843241 5.541860 2.816942 4.279116 4.494119 5.535588 5.621979 0.000000 3.408117 3.882942 3.409994 2.159520 1.092008 2.161482 2.702381 4.030593 4.534344 5.896289 6.688872 6.362126 5.126947 2.687915 5.657496 5.368889 5.341063 6.012100 5.507490 4.641687 3.246474 4.126372 5.213276 6.502637 7.246106 7.753663 4.312903 0.000000 2.161513 1.092298 2.154460 3.407982 3.883255 3.407700 4.672992 5.139263 4.959514 5.948731 6.928863 7.059745 6.253167 5.663285 8.419115 8.941853 8.865244 9.988511 8.437716 8.111150 6.670625 4.365452 6.685326 6.179390 7.994869 7.790399 2.480097 4.975233 0.000000 2.161378 3.407895 3.885321 3.409335 2.155041 1.092274 4.660019 5.883090 6.045972 7.391398 8.417284 8.304581 7.136476 4.957162 7.801219 7.713189 7.809043 8.468668 7.359377 6.366331 4.934015 5.306560 7.324916 7.764082 9.266763 9.447345 4.977626 2.487210 4.311794 0.000000 1.092463 2.159998 3.406832 3.887507 3.406042 2.160201 5.385876 6.302002 6.211256 7.412693 8.514691 8.583505 7.574259 6.085618 8.962387 9.225077 9.277247 10.178303 8.637645 7.916414 6.429349 5.401304 7.902817 7.630549 9.571620 9.463122 4.307657 4.310869 2.490268 2.491094 0.000000 7.611190 7.810880 6.996849 5.808046 5.542156 6.540166 5.224745 5.389021 5.432589 6.038485 6.557182 6.523286 5.966087 5.050082 3.004717 2.593429 3.759351 4.269731 2.072686 1.101513 2.162936 5.343998 6.289293 6.400656 7.207050 7.259200 7.460628 4.799324 8.782201 6.673756 8.462430 0.000000 7.455060 7.671860 7.036189 6.068655 5.798405 6.553715 5.781197 5.785073 5.393671 5.876013 6.660448 6.982225 6.582155 5.967468 3.581408 3.926668 5.193941 5.940757 2.019163 1.099967 2.163723 5.053607 7.145820 5.937095 7.793166 7.270755 7.507591 5.282794 8.544512 6.675255 8.192546 1.778691 0.000000 5.299631 5.722273 5.210187 4.103725 3.494628 4.220976 4.162240 4.746371 4.675417 5.684466 6.594636 6.647733 5.809834 4.299264 4.292422 4.247552 4.985748 5.714420 3.388682 2.152094 1.100487 4.161134 6.210701 5.993767 7.562838 7.478225 5.921847 2.895052 6.711340 4.285871 6.058973 2.507294 2.481655 0.000000 5.169392 5.203648 4.550115 3.734930 3.694028 4.471934 3.702953 3.769879 3.266418 4.106761 5.159606 5.493245 4.898891 4.279435 3.533700 4.161358 4.971669 6.082836 2.709693 2.168962 1.100594 2.689677 5.571539 4.273920 6.486267 5.976227 5.025442 3.545327 6.049662 4.890567 5.994605 3.083775 2.531422 1.784725 0.000000 5.395400 5.428176 4.523822 3.323695 3.276001 4.442438 2.803845 3.200839 3.405829 4.413362 5.104109 4.972295 4.104536 2.896393 3.003834 2.966810 3.477725 4.474952 2.783272 2.169222 1.100674 3.266406 4.480508 4.969882 5.841149 6.039383 5.002160 2.755599 6.406757 4.863757 6.356453 2.500434 3.083568 1.780474 1.788654 0.000000 8.747226 8.324147 7.010065 6.006780 6.586225 7.970981 4.566865 4.141237 4.938916 5.140437 4.612086 3.747350 3.459232 4.057274 2.812986 2.085190 1.105429 2.158666 4.278552 4.864758 5.045565 5.712339 3.256996 6.024132 3.776104 5.208885 6.912875 6.115007 9.146508 8.565722 9.826472 4.632956 5.907789 5.855648 5.569647 4.237538 0.000000 7.233480 6.975005 5.744362 4.571558 4.961612 6.347604 3.232596 3.351671 4.331198 5.006270 4.890414 4.052183 3.175786 2.502660 3.023643 2.071397 1.104127 2.161621 4.062470 4.152325 3.912193 4.887171 2.915436 5.926868 4.445459 5.755048 5.866318 4.404278 7.892040 6.881933 8.297814 3.903374 5.251204 4.539442 4.550959 2.928479 1.782925 0.000000 9.368825 9.203865 8.003382 6.803141 7.027820 8.372483 5.506340 5.710857 6.768579 7.300261 6.905781 5.876756 5.195881 4.490810 4.788463 3.344764 2.151932 1.100372 5.840627 5.909554 6.013694 7.377033 4.583567 8.232761 5.864111 7.604689 8.121625 6.305306 10.136549 8.756804 10.404480 5.271695 6.934871 6.462061 6.830159 5.144463 2.492575 2.493007 0.000000 10.130868 9.998503 8.804761 7.587097 7.765180 9.098373 6.306475 6.283293 7.059079 7.397930 7.026726 6.249802 5.839586 5.495566 4.150700 2.666001 2.162894 1.100552 5.065055 5.294369 5.845291 7.628767 5.509917 8.184266 6.255250 7.582372 8.930384 6.995515 10.941804 9.435804 11.157886 4.567983 6.203498 6.375574 6.689324 5.218735 2.509479 3.081867 1.786066 0.000000 8.854692 8.905178 7.833312 6.508333 6.442265 7.713240 5.417519 5.792933 6.647662 7.305589 7.213358 6.438205 5.676606 4.470521 4.295382 2.652809 2.160203 1.100570 4.882058 4.645149 4.897376 7.031280 5.315519 8.113157 6.682173 7.968720 8.146566 5.559162 9.915872 7.935572 9.836087 3.821940 5.578784 5.189081 5.865940 4.222352 3.078389 2.511475 1.783935 1.786221 0.000000 0.3716345 0.1920942 0.1689398 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= 415 415 415 415 415 MxSgAt= 41 MxSgA2= 41. 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. 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= 417 417 417 417 417 MxSgAt= 41 MxSgA2= 41. 1 2.0578 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 C C C C C C C C C C C C C N P O C C O C C H H H H H H H H H H H H H H H H H H H H 13 13 13 13 13 13 13 13 13 13 13 13 13 14 31 17 13 13 17 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.00657 0.00849 -0.00478 0.07700 -0.00072 0.00622 -0.08502 0.07179 -0.00485 0.00612 -0.00443 0.00328 -0.00734 0.32608 0.16865 0.06744 -0.00037 -0.00068 0.08159 0.04105 -0.00107 0.00058 0.00052 -0.00015 -0.00016 0.00038 0.00073 0.00096 -0.00022 -0.00022 0.00062 -0.00036 -0.00061 0.00025 0.00003 -0.00000 0.00136 0.00128 -0.00014 0.00003 -0.00004 -3.69190 4.77298 -2.68534 43.27865 -0.40706 3.49705 -47.78737 40.35555 -2.72720 3.44130 -2.48788 1.84359 -4.12328 52.67831 152.72214 -20.44093 -0.20624 -0.38135 -24.72834 23.07213 -0.59895 1.30047 1.17103 -0.33226 -0.35120 0.83902 1.63218 2.15669 -0.49567 -0.50051 1.37613 -0.80524 -1.36415 0.56116 0.07164 -0.00610 3.04563 2.86270 -0.31538 0.05983 -0.10036 -1.31736 1.70312 -0.95820 15.44290 -0.14525 1.24783 -17.05172 14.39986 -0.97313 1.22794 -0.88774 0.65784 -1.47129 18.79693 54.49506 -7.29383 -0.07359 -0.13607 -8.82369 8.23271 -0.21372 0.46404 0.41785 -0.11856 -0.12532 0.29938 0.58240 0.76956 -0.17687 -0.17860 0.49104 -0.28733 -0.48676 0.20024 0.02556 -0.00218 1.08676 1.02148 -0.11253 0.02135 -0.03581 -1.23149 1.59209 -0.89573 14.43621 -0.13578 1.16649 -15.94015 13.46116 -0.90970 1.14789 -0.82987 0.61496 -1.37538 17.57159 50.94262 -6.81836 -0.06879 -0.12720 -8.24849 7.69603 -0.19979 0.43379 0.39061 -0.11083 -0.11715 0.27987 0.54444 0.71939 -0.16534 -0.16695 0.45903 -0.26860 -0.45503 0.18718 0.02390 -0.00204 1.01591 0.95489 -0.10520 0.01996 -0.03348 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 0.023241 -0.008224 0.031383 -0.005181 0.029539 -0.011462 0.123008 0.020507 -0.017369 0.004363 -0.006669 0.003934 0.001799 -1.195674 -0.214501 -0.002298 -0.000943 0.001612 0.115255 -0.020324 0.000163 0.003183 -0.006886 0.001594 -0.000426 0.000696 0.006215 -0.011411 0.002652 -0.001940 0.001892 -0.005747 -0.000713 -0.001802 -0.002082 -0.001857 -0.002107 0.000391 0.000692 0.002986 0.001990 0.000423 0.000369 -0.005853 -0.011177 -0.009489 0.001330 0.016970 0.010075 0.010903 0.001650 0.004122 -0.001528 -0.005643 1.337509 1.130788 0.120629 -0.002740 0.000140 0.018602 -0.012762 -0.005057 -0.000753 -0.001171 -0.000226 -0.000071 -0.000918 -0.003144 0.005894 -0.001489 0.001565 -0.001023 0.000090 -0.004873 -0.002183 -0.001636 -0.004366 -0.003597 0.003213 -0.000080 -0.001589 0.000921 -0.023664 0.007854 -0.025530 0.016358 -0.020050 0.010132 -0.139978 -0.030583 0.006466 -0.006013 0.002547 -0.002407 0.003844 -0.141835 -0.916286 -0.118331 0.003683 -0.001751 -0.133857 0.033085 0.004894 -0.002430 0.008058 -0.001368 0.000497 0.000222 -0.003072 0.005517 -0.001164 0.000375 -0.000869 0.005656 0.005585 0.003985 0.003718 0.006222 0.005704 -0.003604 -0.000611 -0.001396 -0.002912 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 -0.001902 -0.003128 -0.011023 -0.029150 -0.005838 -0.002797 0.047676 0.029533 0.021362 -0.006451 0.016385 -0.005718 0.027514 -0.374284 -1.559399 -0.343319 0.004082 0.002818 -0.216200 -0.000781 -0.001075 0.003399 0.004994 0.001515 0.000692 0.000672 -0.002000 -0.006208 -0.000894 -0.000595 0.000921 0.000645 -0.000145 -0.000360 -0.000044 -0.001245 0.000405 0.002289 0.001674 0.002190 0.003561 0.000537 0.001650 -0.006425 0.036221 0.014460 0.001348 0.078266 -0.033087 0.016433 -0.007240 0.013958 -0.009553 0.005561 -0.004355 0.605463 0.239288 0.005317 0.002975 0.014030 -0.004900 0.002259 0.002021 -0.009155 0.000606 -0.001576 0.000579 0.001655 0.003640 0.000735 0.000537 -0.000644 -0.006053 -0.006341 -0.000042 0.001005 0.002457 0.004272 0.002547 0.001806 0.002952 0.000836 -0.031089 0.015773 -0.031457 0.002516 -0.040342 0.011897 -0.112445 -0.011106 -0.001787 0.006385 -0.010380 0.003081 -0.016317 -1.015200 -0.832994 -0.268429 0.009661 0.002344 -0.018557 -0.018612 0.001231 0.002012 -0.011707 0.000987 -0.002274 0.000092 0.000481 -0.020781 0.000659 -0.002330 -0.000016 -0.006342 -0.000754 -0.000401 0.002485 0.002365 0.004891 0.007690 0.001633 0.001309 0.000777 0.0093 0.5653 0.8248 0.5577 0.6817 -0.4735 0.83 -0.4644 0.309 -0.045 0.0205 0.0245 -6.034 2.746 3.288 -2.153 0.98 1.173 -2.013 0.916 1.097 1 C 13 0.5071 0.682 -0.527 0.8616 -0.3849 0.331 -0.0229 0.6219 0.7828 -0.0141 -0.0062 0.0203 -1.898 -0.831 2.729 -0.677 -0.297 0.974 -0.633 -0.277 0.91 2 C 13 0.1424 0.5948 0.7912 0.2754 0.7439 -0.6089 0.9507 -0.3046 0.0578 -0.0503 0.0158 0.0345 -6.755 2.122 4.633 -2.41 0.757 1.653 -2.253 0.708 1.545 3 C 13 0.7115 0.5684 -0.4131 -0.2866 0.7715 0.568 0.6416 -0.2858 0.7118 -0.0495 0.0015 0.048 -6.642 0.202 6.44 -2.37 0.072 2.298 -2.215 0.067 2.148 4 C 13 -0.084 0.6465 0.7583 0.6491 0.6129 -0.4506 0.756 -0.4543 0.4711 -0.056 0.014 0.0421 -7.521 1.877 5.644 -2.684 0.67 2.014 -2.509 0.626 1.883 5 C 13 0.8924 0.3781 -0.2463 -0.451 0.7271 -0.5176 -0.0166 0.573 0.8194 -0.013 -0.0054 0.0184 -1.747 -0.725 2.472 -0.623 -0.259 0.882 -0.583 -0.242 0.825 6 C 13 -0.2557 0.4517 0.8547 -0.0773 0.8718 -0.4838 0.9637 0.1898 0.188 -0.2228 0.0751 0.1477 -29.899 10.084 19.815 -10.669 3.598 7.071 -9.973 3.364 6.61 7 C 13 0.4624 -0.0672 0.8841 -0.4645 0.831 0.3061 0.7553 0.5522 -0.3531 -0.047 -0.0105 0.0576 -6.313 -1.412 7.725 -2.253 -0.504 2.756 -2.106 -0.471 2.577 8 C 13 0.8414 -0.4084 -0.354 0.1034 -0.5213 0.8471 0.5305 0.7493 0.3963 -0.0347 0.0096 0.0251 -4.65 1.284 3.366 -1.659 0.458 1.201 -1.551 0.428 1.123 9 C 13 0.3019 -0.3101 0.9015 0.6529 0.7563 0.0415 0.6947 -0.5761 -0.4308 -0.0106 -0.0036 0.0142 -1.427 -0.479 1.906 -0.509 -0.171 0.68 -0.476 -0.16 0.636 10 C 13 0.7044 -0.5128 -0.4909 0.4291 -0.2433 0.8699 0.5654 0.8233 -0.0487 -0.0283 0.0123 0.016 -3.801 1.655 2.145 -1.356 0.591 0.766 -1.268 0.552 0.716 11 C 13 0.6155 0.1434 0.775 0.2289 0.9084 -0.3499 0.7541 -0.3928 -0.5263 -0.0094 -0.0042 0.0136 -1.265 -0.558 1.822 -0.451 -0.199 0.65 -0.422 -0.186 0.608 12 C 13 -0.5794 0.7233 0.3756 0.4849 -0.0645 0.8722 0.6551 0.6875 -0.3134 -0.0362 0.0081 0.028 -4.852 1.093 3.759 -1.731 0.39 1.341 -1.618 0.364 1.254 13 C 13 0.9581 0.2118 0.1927 -0.2655 0.405 0.8749 -0.1073 0.8895 -0.4442 -1.2793 -0.6104 1.8897 -49.339 -23.542 72.882 -17.606 -8.4 26.006 -16.458 -7.853 24.311 14 N 14 0.7302 0.2529 -0.6347 0.4325 0.548 0.716 -0.5289 0.7973 -0.2908 -1.2809 -1.1881 2.4691 -276.912 -256.857 533.77 -98.809 -91.653 190.462 -92.368 -85.678 178.046 15 P 31 -0.6387 -0.0302 0.7689 0.5093 0.7324 0.4518 -0.5768 0.6802 -0.4524 -0.3066 -0.2837 0.5903 22.183 20.529 -42.713 7.916 7.325 -15.241 7.4 6.848 -14.247 16 O 17 -0.0304 0.8165 -0.5766 0.909 -0.2174 -0.3557 0.4158 0.5349 0.7355 -0.0097 -0.004 0.0137 -1.304 -0.537 1.84 -0.465 -0.192 0.657 -0.435 -0.179 0.614 17 C 13 -0.346 -0.2923 0.8915 -0.6198 0.7846 0.0168 0.7044 0.5467 0.4526 -0.0037 -0.002 0.0057 -0.493 -0.273 0.766 -0.176 -0.098 0.273 -0.164 -0.091 0.256 18 C 13 0.5933 0.7616 0.2607 -0.2034 -0.1715 0.964 0.7789 -0.6249 0.0532 -0.1561 -0.1335 0.2897 11.299 9.661 -20.96 4.032 3.447 -7.479 3.769 3.223 -6.991 19 O 17 0.7916 0.555 0.2558 -0.6068 0.7633 0.2218 -0.0721 -0.3308 0.9409 -0.0225 -0.0176 0.04 -3.013 -2.355 5.368 -1.075 -0.84 1.916 -1.005 -0.786 1.791 20 C 13 0.2454 0.9552 -0.1657 0.9014 -0.2877 -0.3236 0.3567 0.07 0.9316 -0.0055 -3.0E-4 0.0059 -0.744 -0.041 0.785 -0.266 -0.015 0.28 -0.248 -0.014 0.262 21 C 13 0.0597 -0.5977 0.7995 -0.5834 0.629 0.5138 0.81 0.4971 0.3111 -0.0038 -0.0023 0.006 -2.019 -1.207 3.225 -0.72 -0.431 1.151 -0.673 -0.403 1.076 22 H 1 0.8554 0.1509 0.4956 -0.3724 0.8441 0.3857 -0.3601 -0.5145 0.7782 -0.0113 -0.0087 0.02 -6.034 -4.655 10.689 -2.153 -1.661 3.814 -2.013 -1.553 3.565 23 H 1 0.0953 -0.5542 0.8269 -0.5568 0.6589 0.5058 0.8251 0.5087 0.2458 -0.002 -7.0E-4 0.0027 -1.046 -0.4 1.445 -0.373 -0.143 0.516 -0.349 -0.133 0.482 24 H 1 0.3703 0.6061 0.704 0.8325 -0.5528 0.038 -0.4122 -0.5719 0.7092 -0.0023 -0.001 0.0032 -1.222 -0.511 1.733 -0.436 -0.182 0.618 -0.407 -0.17 0.578 25 H 1 -0.3617 0.928 0.0892 -0.427 -0.25 0.869 0.8287 0.2763 0.4867 -0.0012 -1.0E-4 0.0013 -0.625 -0.047 0.672 -0.223 -0.017 0.24 -0.208 -0.016 0.224 26 H 1 0.241 0.7263 -0.6438 0.0093 0.6616 0.7498 0.9705 -0.1867 0.1527 -0.0042 -0.0026 0.0069 -2.259 -1.402 3.66 -0.806 -0.5 1.306 -0.753 -0.468 1.221 27 H 1 0.4586 0.6767 0.576 0.8711 -0.2142 -0.4419 -0.1757 0.7044 -0.6877 -0.016 -0.0117 0.0277 -8.537 -6.259 14.796 -3.046 -2.233 5.28 -2.848 -2.088 4.936 28 H 1 0.2286 0.764 -0.6034 -0.0064 0.621 0.7838 0.9735 -0.1753 0.1468 -0.0023 -6.0E-4 0.0029 -1.215 -0.345 1.56 -0.433 -0.123 0.557 -0.405 -0.115 0.52 29 H 1 0.985 0.0569 -0.1627 0.0923 0.6228 0.7769 -0.1456 0.7803 -0.6083 -0.0021 -0.0014 0.0035 -1.101 -0.763 1.864 -0.393 -0.272 0.665 -0.367 -0.254 0.622 30 H 1 -0.3219 0.8611 -0.3937 0.0636 0.4345 0.8984 0.9446 0.2642 -0.1946 -0.0014 -9.0E-4 0.0023 -0.725 -0.492 1.218 -0.259 -0.176 0.434 -0.242 -0.164 0.406 31 H 1 0.842 0.2693 0.4674 -0.4439 0.8383 0.3166 -0.3066 -0.4741 0.8254 -0.0089 -0.0026 0.0115 -4.749 -1.412 6.161 -1.695 -0.504 2.198 -1.584 -0.471 2.055 32 H 1 0.51 0.7852 0.3513 0.6812 -0.618 0.3924 -0.5253 -0.0392 0.85 -0.0053 -0.0042 0.0095 -2.83 -2.259 5.089 -1.01 -0.806 1.816 -0.944 -0.754 1.698 33 H 1 0.5048 0.8613 0.0572 0.8632 -0.5039 -0.0297 -0.0033 -0.0644 0.9979 -0.0024 -0.0016 0.004 -1.291 -0.849 2.14 -0.461 -0.303 0.764 -0.431 -0.283 0.714 34 H 1 0.5205 0.7695 -0.3701 0.8435 -0.5306 0.0831 0.1325 0.3554 0.9253 -0.0029 -0.002 0.0048 -1.527 -1.043 2.57 -0.545 -0.372 0.917 -0.509 -0.348 0.857 35 H 1 0.4418 0.8584 -0.2608 0.8657 -0.4841 -0.1268 0.2351 0.1697 0.957 -0.0057 -0.0015 0.0072 -3.054 -0.811 3.866 -1.09 -0.289 1.379 -1.019 -0.271 1.289 36 H 1 0.4001 0.7896 -0.4652 0.8508 -0.5087 -0.1316 0.3405 0.3431 0.8754 -0.0063 -0.003 0.0093 -3.347 -1.606 4.953 -1.194 -0.573 1.767 -1.117 -0.536 1.652 37 H 1 -0.1044 -0.5252 0.8446 0.9328 -0.3463 -0.1 0.345 0.7774 0.526 -0.0087 -7.0E-4 0.0094 -4.642 -0.391 5.033 -1.656 -0.139 1.796 -1.548 -0.13 1.679 38 H 1 -0.2708 -0.462 0.8445 0.6987 -0.6978 -0.1576 0.6621 0.5474 0.5118 -0.0021 -0.0014 0.0035 -1.112 -0.741 1.852 -0.397 -0.264 0.661 -0.371 -0.247 0.618 39 H 1 -0.31 -0.3508 0.8836 -0.4531 0.8716 0.1871 0.8358 0.3423 0.4291 -0.003 -0.0024 0.0054 -1.575 -1.305 2.88 -0.562 -0.466 1.028 -0.525 -0.435 0.961 40 H 1 -1.59235425e+00 7.60696999e-01 -3.06032129e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 6 6 6 6 6 6 6 6 6 6 6 6 6 7 15 8 6 6 8 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001096535 -0.004756290 0.003606164 -0.001330196 0.005177519 -0.002837946 0.010983181 -0.003715773 0.003889139 -0.021035456 0.025617953 -0.018539278 -0.002404609 -0.008467505 0.002765132 -0.001060122 0.001996606 -0.000526375 0.107402832 0.020534312 0.028539104 -0.004777147 -0.018634222 0.004731463 0.005011304 0.003616014 -0.000769527 -0.000184816 -0.001924912 0.000590410 0.001266787 0.002815985 -0.001359299 -0.000901663 -0.001393879 0.000322723 0.000329387 0.005609437 -0.002850833 -0.093936658 -0.026754666 -0.016497564 -0.022064093 -0.008775651 0.014815837 0.016463492 0.013078385 0.002150547 -0.000692963 -0.004834400 -0.005718945 -0.000668771 0.001203567 0.001255399 0.004506531 0.000835237 -0.016058192 0.001444493 -0.004432739 0.004352876 0.000213285 0.000576959 -0.001000570 -0.000310957 -0.000270114 0.000036970 0.000226447 0.000502940 -0.000219795 0.000029150 0.000402138 0.000236448 0.000141433 0.000193472 -0.000432697 -0.000087518 0.000237158 0.000026432 -0.000137137 -0.000080799 -0.000251349 0.000538461 -0.000351211 -0.001109190 0.000398641 -0.000138076 -0.000142996 -0.000123617 -0.000347634 0.000314171 0.000072294 -0.000266822 -0.000073135 -0.000125338 0.000535584 -0.000113276 0.000195106 0.000800918 -0.001178874 -0.000212588 -0.000176123 -0.000407363 -0.000267330 -0.000095821 -0.000002597 -0.000214598 0.000260847 0.000699122 0.000257689 0.000014120 0.001057318 -0.000371007 0.001461817 0.000697113 0.000517132 0.000276293 0.000184934 -0.000134515 -0.000188249 -0.000087625 -0.000053083 -0.000142374 -0.000093878 0.107402832 0.014664514 (Enter /opt/share/sw/Gaussian/g16/l716.exe) 2.0240 2.0205 2.0240 2.0204 2.0200 2.0197 2.0193 2.0190 2.0193 2.0199 2.0199 2.0198 2.0202 2.0207 2.0213 2.0214 2.0206 2.0206 2.0205 2.0198 2.0199 2.0204 2.0204 2.0203 2.0204 2.0204 2.0205 2.0205 2.0205 2.0205 2.0204 2.0204 2.0204 2.0203 2.0203 2.0204 2.0204 2.0204 2.0204 2.0204 2.0204 2.0204 2.0204 2.0204 2.0204 2.0204 2.0204 2.0204 2.0204 2.0204 2.0204 2.0204 2.0204 open 1 1 1 -1205.33900444015 -1205.33900487489 -0.000000434734 -1205.33900490328 -0.000000028391 -1205.33900490461 -0.000000001337 -1205.33900490531 -0.000000000700 -1205.33900490540 -0.000000000087 -1205.33900490541 -0.000000000013 -1205.33900490540 0.000000000015 -1205.33900491 8 2.0204 1.195234058992e+03 -6.356181336349e+03 2.186657644969e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589572291 LenY= 8589396289 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. 2.0204 (Enter /opt/share/sw/Gaussian/g16/l716.exe) 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 C C C C C C C C C C C C C N P O C C O C C H H H H H H H H H H H H H H H H H H H H 13 13 13 13 13 13 13 13 13 13 13 13 13 14 31 17 13 13 17 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.00147 0.00527 0.00011 0.10175 -0.00623 0.00119 -0.07948 0.10332 0.00225 0.00698 -0.00192 0.00206 -0.00395 0.26749 0.15747 0.05743 0.01168 -0.00126 0.08199 0.01064 0.00004 0.00051 0.00019 0.00006 0.00002 0.00018 0.00049 0.00016 0.00011 0.00003 0.00012 0.00028 -0.00034 -0.00027 -0.00010 0.00014 0.00099 0.00089 -0.00011 0.00014 0.00001 -0.82809 2.96458 0.06428 57.19430 -3.50192 0.66691 -44.67380 58.07774 1.26331 3.92411 -1.07684 1.15557 -2.22155 43.21344 142.59233 -17.40749 6.56492 -0.70852 -24.85081 5.98039 0.02267 1.15012 0.43278 0.14525 0.03668 0.40724 1.10179 0.34972 0.24376 0.06602 0.27249 0.62948 -0.76583 -0.59577 -0.23360 0.32179 2.21544 1.99444 -0.24787 0.31889 0.03154 -0.29548 1.05784 0.02294 20.40835 -1.24957 0.23797 -15.94072 20.72358 0.45078 1.40022 -0.38424 0.41234 -0.79270 15.41963 50.88049 -6.21142 2.34253 -0.25282 -8.86739 2.13395 0.00809 0.41039 0.15443 0.05183 0.01309 0.14531 0.39315 0.12479 0.08698 0.02356 0.09723 0.22461 -0.27327 -0.21259 -0.08336 0.11482 0.79052 0.71167 -0.08845 0.11379 0.01126 -0.27622 0.98888 0.02144 19.07796 -1.16812 0.22246 -14.90158 19.37265 0.42139 1.30894 -0.35919 0.38546 -0.74103 14.41445 47.56368 -5.80651 2.18982 -0.23634 -8.28934 1.99484 0.00756 0.38364 0.14436 0.04845 0.01223 0.13584 0.36752 0.11665 0.08131 0.02202 0.09089 0.20997 -0.25545 -0.19873 -0.07792 0.10734 0.73899 0.66527 -0.08268 0.10637 0.01052 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 0.005883 -0.000293 0.020993 0.012870 0.004034 -0.003979 0.027865 -0.011148 -0.014367 0.009910 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0.7251 0.5946 -0.3474 0.5688 -0.2328 0.7888 -0.0193 0.0034 0.0159 -2.591 0.461 2.131 -0.925 0.164 0.76 -0.864 0.154 0.711 5 C 13 0.8761 0.3508 -0.3306 -0.4522 0.8356 -0.3118 0.1669 0.4227 0.8907 -0.0054 3.0E-4 0.0052 -0.731 0.038 0.693 -0.261 0.014 0.247 -0.244 0.013 0.231 6 C 13 -0.5635 0.3062 0.7673 -0.2969 0.7917 -0.534 0.7709 0.5287 0.3552 -0.1498 0.0268 0.1229 -20.096 3.601 16.496 -7.171 1.285 5.886 -6.703 1.201 5.502 7 C 13 0.3322 0.1046 0.9374 0.8654 -0.4291 -0.2588 0.3751 0.8972 -0.2331 -0.0688 -0.0218 0.0905 -9.226 -2.92 12.146 -3.292 -1.042 4.334 -3.078 -0.974 4.052 8 C 13 0.9066 0.116 -0.4057 0.4051 -0.5084 0.7599 0.1181 0.8533 0.5079 -0.0175 -0.0016 0.0191 -2.346 -0.217 2.562 -0.837 -0.077 0.914 -0.782 -0.072 0.855 9 C 13 0.2537 -0.1015 0.9619 0.1534 0.9861 0.0636 0.955 -0.1314 -0.2658 -0.0111 -5.0E-4 0.0117 -1.493 -0.072 1.565 -0.533 -0.026 0.559 -0.498 -0.024 0.522 10 C 13 0.9145 -0.2825 -0.2896 0.3444 0.1681 0.9237 0.2123 0.9444 -0.251 -0.0137 0.004 0.0097 -1.838 0.541 1.296 -0.656 0.193 0.463 -0.613 0.181 0.432 11 C 13 0.4783 0.4471 0.7559 -0.3246 0.8898 -0.3208 0.816 0.092 -0.5707 -0.0081 -0.0031 0.0112 -1.081 -0.421 1.502 -0.386 -0.15 0.536 -0.361 -0.141 0.501 12 C 13 0.8395 -0.4664 -0.279 0.4163 0.2219 0.8818 0.3493 0.8563 -0.3804 -0.019 0.0043 0.0147 -2.549 0.573 1.976 -0.91 0.205 0.705 -0.85 0.191 0.659 13 C 13 0.7805 0.5197 0.3474 -0.5436 0.2897 0.7878 -0.3088 0.8037 -0.5086 -1.1341 -0.7912 1.9253 -43.74 -30.516 74.256 -15.607 -10.889 26.496 -14.59 -10.179 24.769 14 N 14 0.5126 0.6089 -0.6054 0.4366 0.4223 0.7944 0.7394 -0.6715 -0.0493 -1.2857 -1.1941 2.4797 -277.944 -258.136 536.08 -99.177 -92.109 191.287 -92.712 -86.105 178.817 15 P 31 -0.4991 -0.4711 0.7272 0.2827 0.7048 0.6506 0.8191 -0.5304 0.2186 -0.2594 -0.2393 0.4987 18.771 17.314 -36.084 6.698 6.178 -12.876 6.261 5.775 -12.036 16 O 17 -0.4718 -0.621 0.6259 0.8334 -0.5458 0.0868 0.2877 0.5626 0.7751 -0.0145 0.005 0.0095 -1.95 0.676 1.274 -0.696 0.241 0.455 -0.65 0.225 0.425 17 C 13 -0.2772 -0.4859 0.8289 -0.5194 0.8015 0.2962 0.8083 0.3484 0.4746 -0.0046 -4.0E-4 0.005 -0.617 -0.059 0.676 -0.22 -0.021 0.241 -0.206 -0.02 0.225 18 C 13 0.4202 0.7369 0.5296 -0.1475 -0.5204 0.8411 0.8954 -0.4315 -0.11 -0.2316 -0.208 0.4395 16.756 15.05 -31.805 5.979 5.37 -11.349 5.589 5.02 -10.609 19 O 17 0.9818 0.0175 0.1894 -0.1516 0.673 0.7239 0.1148 0.7394 -0.6634 -0.0151 -0.0085 0.0236 -2.024 -1.141 3.166 -0.722 -0.407 1.13 -0.675 -0.381 1.056 20 C 13 0.8085 0.5543 0.1978 0.1838 -0.557 0.8099 -0.5591 0.6184 0.5522 -0.0127 -5.0E-4 0.0132 -1.704 -0.061 1.765 -0.608 -0.022 0.63 -0.568 -0.02 0.589 21 C 13 -0.3288 -0.4617 0.8239 -0.6445 0.7474 0.1616 0.6903 0.4778 0.5433 -0.0048 -7.0E-4 0.0055 -2.547 -0.363 2.91 -0.909 -0.13 1.038 -0.85 -0.121 0.971 22 H 1 0.9243 0.1545 0.349 -0.3242 0.8003 0.5044 -0.2014 -0.5794 0.7898 -0.011 -0.0053 0.0162 -5.856 -2.811 8.667 -2.089 -1.003 3.092 -1.953 -0.938 2.891 23 H 1 0.1095 -0.4541 0.8842 -0.5929 0.6841 0.4248 0.7978 0.5708 0.1943 -0.0032 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0.51750 0.52204 0.53120 0.53617 0.53952 0.54448 0.55221 0.56352 0.56654 0.57056 0.57211 0.57648 0.58677 0.59943 0.60393 0.61449 0.62761 0.63759 0.64232 0.65040 0.65769 0.66088 0.66510 0.67139 0.67672 0.68682 0.69445 0.69821 0.71005 0.71173 0.72364 0.72822 0.73081 0.73555 0.73806 0.74101 0.74811 0.75189 0.75568 0.75797 0.76284 0.76773 0.76910 0.77090 0.77360 0.77807 0.78051 0.78424 0.78861 0.79428 0.79874 0.80501 0.80742 0.80829 0.81186 0.81731 0.82455 0.83020 0.83311 0.83922 0.84499 0.85455 0.85668 0.86900 0.88180 0.89600 0.90364 0.91034 0.91787 0.91913 0.94849 0.95573 0.96611 0.98626 1.01391 1.01733 1.02728 1.03832 1.05504 1.06187 1.08560 1.09755 1.11980 1.13172 1.14130 1.15316 1.16656 1.17507 1.17835 1.19116 1.21352 1.24053 1.25783 1.26115 1.28887 1.29593 1.30079 1.32442 1.33443 1.33931 1.34803 1.35288 1.35954 1.36414 1.37107 1.37783 1.38412 1.39008 1.40694 1.41932 1.42651 1.45877 1.46649 1.51771 1.54697 1.57062 1.58824 1.60001 1.60723 1.62026 1.62691 1.63370 1.64812 1.72573 1.73874 1.74497 1.75255 1.75491 1.76985 1.78208 1.79367 1.80272 1.80985 1.81950 1.82318 1.82728 1.83473 1.83541 1.84028 1.84471 1.85138 1.85413 1.85784 1.86452 1.86795 1.87462 1.87601 1.88443 1.88992 1.89357 1.89817 1.91402 1.91979 1.92328 1.92718 1.93548 1.93997 1.94923 1.97401 1.98070 1.99518 2.00251 2.00801 2.02240 2.03068 2.03384 2.03671 2.04105 2.06350 2.06651 2.07089 2.08025 2.08832 2.09253 2.12351 2.13652 2.14996 2.17563 2.20106 2.20589 2.21083 2.22667 2.23451 2.24310 2.24759 2.25398 2.26313 2.27305 2.30218 2.31713 2.34924 2.35855 2.36914 2.37862 2.37963 2.38314 2.38749 2.39418 2.40394 2.41421 2.43246 2.43844 2.45451 2.45626 2.48214 2.50474 2.51962 2.52173 2.54808 2.58019 2.59129 2.60867 2.61341 2.62912 2.63254 2.66712 2.69386 2.70260 2.71437 2.72073 2.72749 2.74943 2.75300 2.77552 2.78742 2.78954 2.79372 2.81671 2.81747 2.81982 2.82388 2.83590 2.87532 2.88447 2.89720 2.95350 2.95770 2.96441 2.96732 2.98260 3.00994 3.01270 3.03343 3.03857 3.04546 3.05653 3.07148 3.11122 3.14269 3.15894 3.16344 3.18757 3.20291 3.22218 3.23692 3.26670 3.31294 3.34385 3.42613 3.44669 3.47858 3.71167 3.73313 -1.39641952e+00 2.57899222e-01 -2.69894710e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5493 0.6555 -0.6860 3.6740 -126.3155 -133.3921 -117.2665 6.2350 6.4304 -13.6203 -0.6575 -7.7341 8.3915 6.2350 6.4304 -13.6203 -123.6062 114.2309 16.4964 -65.1951 78.5196 -4.9523 -9.9645 43.8414 -1.5175 2.9686 -4327.1144 -3053.4374 -2009.8993 747.3663 -147.9239 901.5772 309.5256 -253.0371 378.8650 -1296.4672 -1035.2642 -780.4197 92.2563 -23.4404 213.1100 0 -1205.3390049 2.02037 0. 2.00019 5.169E-9 1.384E-5 -0.4887997,-5.7501053,6.238905,4.6355434,4.7808555,-10.1263961 C01 [X(C17H20N1O2P1)] -1.3964195 0.2578992 -0.2698947 0.000005091 0.000001620 -0.000003840 0.000000839 -0.000002344 0.000002289 -0.000002291 0.000000302 -0.000002918 0.000003540 0.000002497 -0.000003438 0.000000731 -0.000002878 0.000003254 -0.000003047 0.000000658 -0.000003656 0.000003949 0.000014237 -0.000005417 0.000004083 -0.000002363 0.000011502 0.000000703 -0.000003532 -0.000002234 -0.000001170 0.000004247 -0.000002351 0.000000800 0.000003115 0.000005806 -0.000001922 -0.000003946 -0.000000915 -0.000002830 0.000005951 -0.000003580 0.000008086 0.000003994 -0.000036740 0.000005477 0.000009957 0.000002535 -0.000009111 -0.000009529 -0.000000452 0.000034435 0.000031220 -0.000067665 -0.000001415 -0.000002883 -0.000001284 0.000000336 -0.000006203 0.000004047 -0.000004409 0.000000107 -0.000003332 0.000001913 -0.000004042 0.000003158 -0.000000992 0.000001706 0.000000301 -0.000000322 0.000001360 0.000000141 -0.000000833 -0.000000066 0.000001897 -0.000001565 0.000002543 0.000001315 -0.000001860 0.000001196 0.000001055 0.000000514 0.000001161 -0.000000708 0.000001578 -0.000000653 -0.000000899 0.000000796 0.000001755 -0.000002248 0.000002103 -0.000001029 -0.000001777 0.000001184 -0.000000217 -0.000002183 0.000000495 -0.000002973 0.000001343 -0.000000148 -0.000001602 0.000000816 0.000000380 -0.000001576 -0.000000769 0.000000689 -0.000001275 -0.000000092 -0.000001309 0.000001424 0.000002413 -0.000000213 0.000000134 0.000000365 -0.000043422 -0.000040522 0.000103023 -0.000000906 -0.000000230 -0.000000145 -0.000000338 -0.000000498 0.000001032 0.000000381 -0.000000822 0.000000350 281.16116099999994 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;17;18;20;21;14;16;19;15;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nC0C0C0C0C0C0C0C0C0C0C0C0C0N0P0O0C0C0O0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2643,2.7856,-2.1974;-3.7849,1.9465,-1.2111;-2.9324,1.3115,-.3102;-1.5495,1.5191,-.3897;-1.0308,2.3672,-1.3767;-1.8872,2.9944,-2.2791;-.6206,.8731,.593;-.8258,-.5464,1.022;-1.362,-1.4886,.1354;-1.4857,-2.8214,.5233;-1.0787,-3.2219,1.7959;-.545,-2.2859,2.6831;-.4172,-.9534,2.2995;.3574,1.5324,1.0393;2.3212,-2.4658,-.0413;3.4117,-1.2717,.3248;3.2653,-.5319,1.5341;4.5502,.2145,1.8077;2.4207,-2.4422,-1.6777;2.5391,-1.2578,-2.4654;1.3604,-.3192,-2.3023;-1.6729,-1.1835,-.8658;-.0073,-.2173,2.9945;-1.8989,-3.5516,-.1759;-.2293,-2.595,3.6821;-1.1777,-4.267,2.0978;-3.3433,.6562,.461;.0482,2.5225,-1.4404;-4.8628,1.7838,-1.1422;-1.476,3.6478,-3.0518;-3.935,3.2767,-2.9063;3.4796,-.7428,-2.2132;2.6155,-1.6069,-3.5057;1.4658,.5316,-2.9923;.4131,-.8325,-2.527;1.3114,.0789,-1.2773;3.0316,-1.2113,2.3741;2.4221,.1733,1.4308;4.4531,.8048,2.7313;5.3917,-.4847,1.9273;4.7829,.9024,.9808; Gaussian 16 GINC-C-3PO STEFANO 1a_optimization_1 ES64L-G16RevC.02 UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.16116099999994 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;17;18;20;21;14;16;19;15;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nC0C0C0C0C0C0C0C0C0C0C0C0C0N0P0O0C0C0O0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2643,2.7856,-2.1974;-3.7849,1.9465,-1.2111;-2.9324,1.3115,-.3102;-1.5495,1.5191,-.3897;-1.0308,2.3672,-1.3767;-1.8872,2.9944,-2.2791;-.6206,.8731,.593;-.8258,-.5464,1.022;-1.362,-1.4886,.1354;-1.4857,-2.8214,.5233;-1.0787,-3.2219,1.7959;-.545,-2.2859,2.6831;-.4172,-.9534,2.2995;.3574,1.5324,1.0393;2.3212,-2.4658,-.0413;3.4117,-1.2717,.3248;3.2653,-.5319,1.5341;4.5502,.2145,1.8077;2.4207,-2.4422,-1.6777;2.5391,-1.2578,-2.4654;1.3604,-.3192,-2.3023;-1.6729,-1.1835,-.8658;-.0073,-.2173,2.9945;-1.8989,-3.5516,-.1759;-.2293,-2.595,3.6821;-1.1777,-4.267,2.0978;-3.3433,.6562,.461;.0482,2.5225,-1.4404;-4.8628,1.7838,-1.1422;-1.476,3.6478,-3.0518;-3.935,3.2767,-2.9063;3.4796,-.7428,-2.2132;2.6155,-1.6069,-3.5057;1.4658,.5316,-2.9923;.4131,-.8325,-2.527;1.3114,.0789,-1.2773;3.0316,-1.2113,2.3741;2.4221,.1733,1.4308;4.4531,.8048,2.7313;5.3917,-.4847,1.9273;4.7829,.9024,.9808; 1a_optimization_1 Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 12 12 12 12 12 12 12 12 12 12 12 12 12 14 31 16 12 12 16 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 14.0030740 30.9737634 15.9949146 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4.5500000 12.9400000 5.6000000 3.6000000 3.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /opt/share/sw/Gaussian/g16/l101.exe) Structure from the checkpoint file: "42-3diss_wB97XD_def2svp_SMD-DCM_ener_opt_freq.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 17 18 18 18 19 20 20 20 21 21 21 2 6 31 3 29 4 27 5 7 6 28 30 8 14 9 13 10 22 11 24 12 26 13 25 23 38 16 19 17 18 37 38 39 40 41 20 21 32 33 34 35 36 1.3957 1.3953 1.0925 1.3934 1.0923 1.4007 1.0923 1.4009 1.4987 1.3933 1.092 1.0923 1.497 1.2611 1.4005 1.4016 1.3937 1.0918 1.3948 1.0922 1.3957 1.0924 1.3926 1.0923 1.0922 2.5027 1.6581 1.6396 1.4252 1.5109 1.1054 1.1041 1.1004 1.1006 1.1006 1.4273 1.5155 1.1015 1.1 1.1005 1.1006 1.1007 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 8 7 7 9 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 16 15 16 16 16 18 18 37 17 17 17 39 39 40 15 19 19 19 21 21 32 20 20 20 34 34 35 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 16 17 17 17 17 17 17 18 18 18 18 18 18 19 20 20 20 20 20 20 21 21 21 21 21 21 38 6 31 31 3 29 29 4 27 27 5 7 7 6 28 28 5 30 30 8 14 14 9 13 13 10 22 22 11 24 24 12 26 26 13 25 25 12 23 23 19 17 18 37 38 37 38 38 39 40 41 40 41 41 20 21 32 33 32 33 33 34 35 36 35 36 36 17 119.968 119.9897 120.0422 120.1778 120.1446 119.6776 119.9887 119.9853 120.0253 119.6888 120.7211 119.5692 120.0848 119.5434 120.3676 120.0903 120.1674 119.7421 120.7795 119.168 120.0387 120.5922 119.7721 119.5602 120.0747 120.1079 119.8131 120.1755 119.6518 120.1722 119.9374 120.0261 120.0366 120.1108 120.1432 119.7456 120.1413 119.5836 120.2725 99.7893 119.5785 108.8301 110.3345 109.3056 110.2296 110.5411 107.5913 109.9985 110.8574 110.642 108.4869 108.296 108.4864 124.5962 112.9528 109.4197 105.3247 110.4789 110.6339 107.7926 109.6845 111.0134 111.0292 108.3563 107.9732 108.6929 172.5538 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A68 A69 7 7 14 14 38 38 21 21 -1 -2 140.2913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 233.4682 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 6 6 31 31 2 2 31 31 1 1 29 29 2 2 27 27 3 3 7 7 3 3 5 5 4 4 28 28 4 4 14 14 4 8 7 7 13 13 7 7 9 9 8 8 22 22 9 9 24 24 10 10 26 26 11 11 25 25 19 16 15 15 15 16 16 16 37 37 37 38 38 38 16 18 37 15 15 15 19 19 19 32 32 32 33 33 33 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 20 20 20 20 20 20 20 20 20 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 38 38 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 19 17 17 17 18 18 18 18 18 18 18 18 18 38 38 38 20 20 20 21 21 21 21 21 21 21 21 21 3 29 3 29 5 30 5 30 4 27 4 27 5 7 5 7 6 28 6 28 8 14 8 14 1 30 1 30 9 13 9 13 17 17 10 22 10 22 12 23 12 23 11 24 11 24 12 26 12 26 13 25 13 25 8 23 8 23 17 20 18 37 38 39 40 41 39 40 41 39 40 41 14 14 14 21 32 33 34 35 36 34 35 36 34 35 36 -0.274 179.777 179.596 -0.353 -0.0434 179.8004 -179.9133 -0.0695 0.2687 179.9484 -179.782 -0.1023 0.0521 178.3829 -179.6274 -1.2967 -0.3686 -179.6239 -178.7187 2.0259 41.4609 -139.8919 -140.2063 38.4408 0.3647 -179.4798 179.6139 -0.2307 32.6176 -150.5555 -146.0178 30.8091 -104.7092 32.2165 176.7597 -2.4919 -0.0739 -179.3255 -176.8967 3.6892 -0.0368 -179.451 0.1193 -179.6133 179.3731 -0.3595 -0.0537 179.934 179.6775 -0.3348 -0.0573 179.7294 179.955 -0.2583 0.1024 179.5126 -179.6851 -0.275 152.7178 -39.392 165.1795 44.1156 -74.0055 179.1826 -60.8331 59.5729 -59.6892 60.2951 -179.2989 59.1299 179.1142 -60.4797 39.823 159.59 -80.0007 -61.0332 62.4824 178.1125 -175.3201 -55.6029 65.4284 61.7512 -178.5315 -57.5002 -57.5351 62.1822 -176.7866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00001 0.00085 0.00204 0.00238 0.00295 0.00302 0.00390 0.00798 0.01039 0.01320 0.01528 0.01656 0.01814 0.01840 0.01860 0.01900 0.01977 0.02285 0.02403 0.02496 0.02571 0.02660 0.02715 0.02754 0.02846 0.02969 0.03011 0.03019 0.03043 0.03223 0.03772 0.04110 0.04293 0.04302 0.04385 0.04412 0.04757 0.05714 0.06069 0.07943 0.09219 0.10079 0.10794 0.10817 0.11264 0.11350 0.11475 0.11692 0.11738 0.12015 0.12159 0.12168 0.12181 0.12317 0.12498 0.12521 0.12554 0.12628 0.13115 0.15407 0.16411 0.16876 0.17244 0.18758 0.19027 0.19156 0.19321 0.19457 0.19571 0.19652 0.19759 0.23745 0.24695 0.26512 0.28521 0.29196 0.29732 0.30412 0.31017 0.31899 0.32339 0.32771 0.33028 0.34006 0.34061 0.34476 0.34510 0.34586 0.34669 0.34695 0.34739 0.36032 0.36405 0.36428 0.36432 0.36460 0.36576 0.36607 0.36630 0.36659 0.36814 0.36904 0.37234 0.39676 0.43207 0.43289 0.43438 0.43871 0.48804 0.49019 0.49041 0.49139 0.50612 0.52702 0.52842 0.72141 1.20854 Angle between NR and scaled steps= 0.56 degrees. Angle between quadratic step and forces= 76.31 degrees. 1 2 3 4 0.00643444 0.00293589 0.00004306 0.00000001 0.00122919 0.00002094 0.00002079 0.00002079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.63743 2.63667 2.06446 2.63308 2.06414 2.64687 2.06416 2.64727 2.83207 2.63289 2.06360 2.06410 2.82896 2.38308 2.64653 2.64873 2.63362 2.06321 2.63576 2.06392 2.63752 2.06432 2.63155 2.06415 2.06392 4.72934 3.13339 3.09848 2.69319 2.85519 2.08896 2.08650 2.07940 2.07974 2.07978 2.69723 2.86395 2.08156 2.07864 2.07962 2.07982 2.07997 2.09384 2.09421 2.09513 2.09750 2.09692 2.08877 2.09420 2.09414 2.09484 2.08896 2.10698 2.08688 2.09588 2.08643 2.10081 2.09597 2.09732 2.08989 2.10800 2.07987 2.09507 2.10473 2.09042 2.08672 2.09570 2.09628 2.09113 2.09746 2.08832 2.09740 2.09330 2.09485 2.09503 2.09633 2.09689 2.08996 2.09686 2.08713 2.09915 1.74165 2.08704 1.89944 1.92570 1.90774 1.92387 1.92931 1.87782 1.91984 1.93483 1.93107 1.89345 1.89012 1.89344 2.17461 1.97140 1.90973 1.83826 1.92822 1.93093 1.88134 1.91436 1.93755 1.93783 1.89117 1.88449 1.89705 3.01163 2.44855 4.07479 -0.00478 3.13770 3.13454 -0.00616 -0.00076 3.13811 -3.14008 -0.00121 0.00469 3.14069 -3.13779 -0.00179 0.00091 3.11337 -3.13509 -0.02263 -0.00643 -3.13503 -3.11923 0.03536 0.72363 -2.44157 -2.44706 0.67092 0.00636 -3.13251 3.13485 -0.00403 0.56928 -2.62769 -2.54849 0.53772 -1.82752 0.56228 3.08504 -0.04349 -0.00129 -3.12982 -3.08743 0.06439 -0.00064 -3.13201 0.00208 -3.13484 3.13065 -0.00627 -0.00094 3.14044 3.13596 -0.00584 -0.00100 3.13687 3.14081 -0.00451 0.00179 3.13309 -3.13610 -0.00480 2.66543 -0.68752 2.88293 0.76996 -1.29164 3.12733 -1.06174 1.03974 -1.04177 1.05235 -3.12936 1.03201 3.12613 -1.05557 0.69504 2.78537 -1.39627 -1.06523 1.09052 3.10865 -3.05991 -0.97045 1.14194 1.07776 -3.11596 -1.00357 -1.00418 1.08528 -3.08551 0.00000 -0.00000 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 -0.00001 -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 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-0.00002 0.00000 0.00004 0.00000 -0.00001 -0.00159 0.00024 -0.00028 -0.00018 0.00002 0.00009 0.00001 0.00000 -0.00000 0.00000 0.00008 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00024 -0.00025 -0.00020 0.00013 0.00004 -0.00001 -0.00005 0.00006 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00084 -0.00101 0.00010 0.00002 -0.00006 -0.00004 -0.00008 0.00006 0.00004 0.00005 -0.00009 0.00001 -0.00004 0.00004 0.00021 0.00023 -0.00013 -0.00009 -0.00003 0.00003 -0.00002 -0.00003 0.00001 -0.00014 0.00002 0.00003 0.00012 -0.00665 0.01123 0.00332 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00004 -0.00003 -0.00001 -0.00000 0.00005 0.00004 0.00005 0.00003 -0.00169 -0.00193 -0.00168 -0.00192 -0.00003 -0.00002 -0.00002 -0.00000 0.00259 0.00213 0.00283 0.00237 0.03418 0.04074 -0.00066 -0.00058 -0.00020 -0.00012 0.00063 0.00060 0.00016 0.00013 0.00006 0.00007 -0.00003 -0.00002 0.00012 0.00003 0.00011 0.00002 -0.00017 -0.00012 -0.00007 -0.00003 0.00002 0.00006 -0.00002 0.00001 0.01929 -0.00157 -0.00681 -0.00683 -0.00688 -0.00019 -0.00013 -0.00011 -0.00014 -0.00007 -0.00005 -0.00013 -0.00007 -0.00005 -0.16994 -0.16990 -0.16996 0.00371 0.00375 0.00361 0.00031 0.00031 0.00037 0.00033 0.00033 0.00039 0.00036 0.00036 0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00004 -0.00001 0.00000 -0.00000 0.00003 -0.00005 0.00000 -0.00005 -0.00003 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00004 0.00000 -0.00001 -0.00158 0.00024 -0.00028 -0.00018 0.00002 0.00009 0.00001 0.00000 -0.00000 0.00000 0.00008 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00008 0.00034 -0.00026 -0.00020 0.00013 0.00004 -0.00001 -0.00005 0.00006 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00084 -0.00100 0.00010 0.00002 -0.00006 -0.00004 -0.00008 0.00006 0.00004 0.00005 -0.00009 0.00001 -0.00004 0.00004 0.00021 0.00023 -0.00013 -0.00009 -0.00003 0.00003 -0.00002 -0.00003 0.00001 -0.00014 0.00002 0.00003 0.00012 -0.00663 0.01114 0.00342 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00004 -0.00003 -0.00001 -0.00000 0.00005 0.00004 0.00005 0.00003 -0.00165 -0.00196 -0.00165 -0.00196 -0.00003 -0.00002 -0.00002 -0.00000 0.00256 0.00210 0.00286 0.00240 0.03406 0.04091 -0.00066 -0.00058 -0.00020 -0.00012 0.00063 0.00060 0.00016 0.00013 0.00006 0.00007 -0.00003 -0.00002 0.00012 0.00003 0.00011 0.00002 -0.00017 -0.00012 -0.00007 -0.00003 0.00002 0.00006 -0.00002 0.00001 0.01929 -0.00157 -0.00680 -0.00682 -0.00687 -0.00020 -0.00013 -0.00011 -0.00014 -0.00007 -0.00005 -0.00013 -0.00006 -0.00005 -0.16994 -0.16990 -0.16996 0.00371 0.00375 0.00361 0.00031 0.00031 0.00037 0.00033 0.00033 0.00039 0.00036 0.00036 0.00042 2.63742 2.63668 2.06446 2.63308 2.06414 2.64687 2.06416 2.64728 2.83203 2.63288 2.06360 2.06410 2.82900 2.38303 2.64653 2.64868 2.63359 2.06322 2.63579 2.06392 2.63750 2.06433 2.63159 2.06415 2.06392 4.72776 3.13363 3.09820 2.69301 2.85521 2.08905 2.08650 2.07940 2.07974 2.07978 2.69731 2.86392 2.08157 2.07864 2.07962 2.07982 2.07991 2.09384 2.09421 2.09513 2.09750 2.09691 2.08878 2.09421 2.09412 2.09484 2.08895 2.10696 2.08691 2.09589 2.08643 2.10080 2.09597 2.09732 2.08989 2.10792 2.08022 2.09481 2.10453 2.09055 2.08676 2.09569 2.09623 2.09119 2.09745 2.08834 2.09739 2.09331 2.09484 2.09504 2.09633 2.09690 2.08995 2.09683 2.08717 2.09914 1.74081 2.08604 1.89954 1.92572 1.90768 1.92383 1.92923 1.87789 1.91987 1.93488 1.93097 1.89346 1.89008 1.89348 2.17482 1.97163 1.90961 1.83817 1.92819 1.93095 1.88131 1.91432 1.93756 1.93769 1.89119 1.88452 1.89717 3.00500 2.45969 4.07821 -0.00477 3.13770 3.13455 -0.00617 -0.00076 3.13809 -3.14007 -0.00122 0.00469 3.14067 -3.13777 -0.00180 0.00087 3.11333 -3.13510 -0.02264 -0.00638 -3.13499 -3.11918 0.03539 0.72198 -2.44353 -2.44871 0.66896 0.00633 -3.13253 3.13484 -0.00403 0.57185 -2.62559 -2.54563 0.54012 -1.79346 0.60319 3.08437 -0.04407 -0.00150 -3.12994 -3.08680 0.06498 -0.00048 -3.13188 0.00215 -3.13477 3.13063 -0.00629 -0.00081 3.14047 3.13608 -0.00582 -0.00117 3.13674 3.14073 -0.00454 0.00181 3.13314 -3.13611 -0.00479 2.68472 -0.68909 2.87612 0.76314 -1.29851 3.12713 -1.06186 1.03964 -1.04191 1.05228 -3.12940 1.03188 3.12607 -1.05562 0.52511 2.61547 -1.56624 -1.06152 1.09427 3.11226 -3.05961 -0.97014 1.14231 1.07809 -3.11563 -1.00317 -1.00382 1.08565 -3.08508 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.039114 0.007670 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.287186e-06 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 41 41 41 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0317599532 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.395666 0.000000 2.417533 1.393366 0.000000 2.795051 2.419565 1.400663 0.000000 2.416039 2.790963 2.422389 1.400873 0.000000 1.395267 2.416630 2.793058 2.420832 1.393266 0.000000 4.293422 3.797344 2.520432 1.498667 2.506092 3.788615 0.000000 5.235812 4.467456 3.108860 2.604472 3.779563 4.955993 1.497023 0.000000 5.227727 4.413996 3.241213 3.058918 4.154861 5.118874 2.517220 1.400481 0.000000 6.481068 5.570256 4.457481 4.435963 5.544230 6.468292 3.795047 2.420705 1.393653 0.000000 7.537424 6.563357 5.331394 5.241688 6.426898 7.476734 4.292454 2.796571 2.416989 1.394784 0.000000 7.545520 6.601187 5.253749 4.992985 6.194349 7.369383 3.788620 2.421577 2.791844 2.415881 1.395716 0.000000 6.504532 5.663544 4.274036 3.824604 4.991750 6.221768 2.507892 1.401648 2.421320 2.790399 2.416062 1.392556 0.000000 5.016335 4.732259 3.562700 2.382962 2.908782 4.264689 1.261073 2.391955 3.591556 4.755885 5.023684 4.253942 2.892592 0.000000 7.963922 7.623746 6.476202 5.566274 6.031357 7.247958 4.494978 3.836387 3.814677 3.864859 3.937707 3.958500 3.907092 4.583634 0.000000 8.209313 8.031656 6.879301 5.736996 5.989385 7.284155 4.575140 4.355278 4.782385 5.140584 5.111850 4.716598 4.319879 4.207409 1.658118 0.000000 8.219890 7.961455 6.724010 5.575901 5.944279 7.316038 4.237968 4.123050 4.927857 5.369893 5.116152 4.349228 3.784759 3.600321 2.667098 1.425174 0.000000 9.149801 9.032577 7.853612 6.613437 6.776620 8.116082 5.352269 5.486095 6.375819 6.877370 6.594917 5.742789 5.126444 4.461740 3.946090 2.388294 1.510900 0.000000 7.740701 7.614949 6.679520 5.754386 5.927319 6.962468 5.039503 4.628365 4.301748 4.499760 4.991912 5.276059 5.107682 5.237951 1.639647 2.522361 3.831236 4.872488 0.000000 7.078155 7.199578 6.417460 5.360620 5.202863 6.140695 4.886541 4.897994 4.694213 5.251295 5.924888 6.089023 5.615753 4.982709 2.717214 2.923478 4.129171 4.946868 1.427315 0.000000 5.571249 5.727000 5.005603 3.937618 3.713646 4.639789 3.705225 3.985208 3.836790 4.727076 5.582959 5.687970 4.973788 3.949700 3.262395 3.466483 4.288531 5.229862 2.453816 1.515537 0.000000 4.478792 3.791692 2.849624 2.747008 3.644292 4.415736 2.732221 2.165046 1.091806 2.155761 3.404753 3.883603 3.413096 3.889397 4.275133 5.222916 5.529054 6.915874 4.358990 4.506146 3.465789 0.000000 6.825098 6.053081 4.670681 4.104477 5.180234 6.454500 2.707818 2.160791 3.409728 3.882549 3.407683 2.159978 1.092181 2.649003 4.437771 4.464182 3.597491 4.729219 5.716209 6.113701 5.471465 4.313938 0.000000 6.790434 5.904014 4.973523 5.087188 6.101399 6.875575 4.669348 3.408484 2.154344 1.092180 2.160916 3.407243 3.882566 5.693334 4.359590 5.801003 6.221924 7.727184 4.705843 5.495378 5.058944 2.476810 4.974719 0.000000 8.528243 7.563805 6.205378 5.937060 7.131435 8.338262 4.660805 3.410053 3.884133 3.407012 2.161545 1.092299 2.154462 4.935982 4.514979 5.126381 4.591615 5.852361 5.981089 6.873415 6.596904 4.975900 2.485093 4.311287 0.000000 8.517145 7.506933 6.324380 6.309135 7.490422 8.508191 5.384725 3.888965 3.406588 2.159537 1.092393 2.160487 3.405800 6.091793 4.479075 5.760102 5.831806 7.278557 5.525678 6.610075 6.433361 4.305334 4.309834 2.490348 2.491033 0.000000 3.407034 2.157756 1.092307 2.164744 3.413575 3.885360 2.734507 2.845895 2.937975 3.943140 4.685045 4.628654 3.812257 3.846724 6.487344 7.026092 6.799819 8.019757 6.884581 6.843241 5.541860 2.816942 4.279116 4.494119 5.535588 5.621979 0.000000 3.408117 3.882942 3.409994 2.159520 1.092008 2.161482 2.702381 4.030593 4.534344 5.896289 6.688872 6.362126 5.126947 2.687915 5.657496 5.368889 5.341063 6.012100 5.507490 4.641687 3.246474 4.126372 5.213276 6.502637 7.246106 7.753663 4.312903 0.000000 2.161513 1.092298 2.154460 3.407982 3.883255 3.407700 4.672992 5.139263 4.959514 5.948731 6.928863 7.059745 6.253167 5.663285 8.419115 8.941853 8.865244 9.988511 8.437716 8.111150 6.670625 4.365452 6.685326 6.179390 7.994869 7.790399 2.480097 4.975233 0.000000 2.161378 3.407895 3.885321 3.409335 2.155041 1.092274 4.660019 5.883090 6.045972 7.391398 8.417284 8.304581 7.136476 4.957162 7.801219 7.713189 7.809043 8.468668 7.359377 6.366331 4.934015 5.306560 7.324916 7.764082 9.266763 9.447345 4.977626 2.487210 4.311794 0.000000 1.092463 2.159998 3.406832 3.887507 3.406042 2.160201 5.385876 6.302002 6.211256 7.412693 8.514691 8.583505 7.574259 6.085618 8.962387 9.225077 9.277247 10.178303 8.637645 7.916414 6.429349 5.401304 7.902817 7.630549 9.571620 9.463122 4.307657 4.310869 2.490268 2.491094 0.000000 7.611190 7.810880 6.996849 5.808046 5.542156 6.540166 5.224745 5.389021 5.432589 6.038485 6.557182 6.523286 5.966087 5.050082 3.004717 2.593429 3.759351 4.269731 2.072686 1.101513 2.162936 5.343998 6.289293 6.400656 7.207050 7.259200 7.460628 4.799324 8.782201 6.673756 8.462430 0.000000 7.455060 7.671860 7.036189 6.068655 5.798405 6.553715 5.781197 5.785073 5.393671 5.876013 6.660448 6.982225 6.582155 5.967468 3.581408 3.926668 5.193941 5.940757 2.019163 1.099967 2.163723 5.053607 7.145820 5.937095 7.793166 7.270755 7.507591 5.282794 8.544512 6.675255 8.192546 1.778691 0.000000 5.299631 5.722273 5.210187 4.103725 3.494628 4.220976 4.162240 4.746371 4.675417 5.684466 6.594636 6.647733 5.809834 4.299264 4.292422 4.247552 4.985748 5.714420 3.388682 2.152094 1.100487 4.161134 6.210701 5.993767 7.562838 7.478225 5.921847 2.895052 6.711340 4.285871 6.058973 2.507294 2.481655 0.000000 5.169392 5.203648 4.550115 3.734930 3.694028 4.471934 3.702953 3.769879 3.266418 4.106761 5.159606 5.493245 4.898891 4.279435 3.533700 4.161358 4.971669 6.082836 2.709693 2.168962 1.100594 2.689677 5.571539 4.273920 6.486267 5.976227 5.025442 3.545327 6.049662 4.890567 5.994605 3.083775 2.531422 1.784725 0.000000 5.395400 5.428176 4.523822 3.323695 3.276001 4.442438 2.803845 3.200839 3.405829 4.413362 5.104109 4.972295 4.104536 2.896393 3.003834 2.966810 3.477725 4.474952 2.783272 2.169222 1.100674 3.266406 4.480508 4.969882 5.841149 6.039383 5.002160 2.755599 6.406757 4.863757 6.356453 2.500434 3.083568 1.780474 1.788654 0.000000 8.747226 8.324147 7.010065 6.006780 6.586225 7.970981 4.566865 4.141237 4.938916 5.140437 4.612086 3.747350 3.459232 4.057274 2.812986 2.085190 1.105429 2.158666 4.278552 4.864758 5.045565 5.712339 3.256996 6.024132 3.776104 5.208885 6.912875 6.115007 9.146508 8.565722 9.826472 4.632956 5.907789 5.855648 5.569647 4.237538 0.000000 7.233480 6.975005 5.744362 4.571558 4.961612 6.347604 3.232596 3.351671 4.331198 5.006270 4.890414 4.052183 3.175786 2.502660 3.023643 2.071397 1.104127 2.161621 4.062470 4.152325 3.912193 4.887171 2.915436 5.926868 4.445459 5.755048 5.866318 4.404278 7.892040 6.881933 8.297814 3.903374 5.251204 4.539442 4.550959 2.928479 1.782925 0.000000 9.368825 9.203865 8.003382 6.803141 7.027820 8.372483 5.506340 5.710857 6.768579 7.300261 6.905781 5.876756 5.195881 4.490810 4.788463 3.344764 2.151932 1.100372 5.840627 5.909554 6.013694 7.377033 4.583567 8.232761 5.864111 7.604689 8.121625 6.305306 10.136549 8.756804 10.404480 5.271695 6.934871 6.462061 6.830159 5.144463 2.492575 2.493007 0.000000 10.130868 9.998503 8.804761 7.587097 7.765180 9.098373 6.306475 6.283293 7.059079 7.397930 7.026726 6.249802 5.839586 5.495566 4.150700 2.666001 2.162894 1.100552 5.065055 5.294369 5.845291 7.628767 5.509917 8.184266 6.255250 7.582372 8.930384 6.995515 10.941804 9.435804 11.157886 4.567983 6.203498 6.375574 6.689324 5.218735 2.509479 3.081867 1.786066 0.000000 8.854692 8.905178 7.833312 6.508333 6.442265 7.713240 5.417519 5.792933 6.647662 7.305589 7.213358 6.438205 5.676606 4.470521 4.295382 2.652809 2.160203 1.100570 4.882058 4.645149 4.897376 7.031280 5.315519 8.113157 6.682173 7.968720 8.146566 5.559162 9.915872 7.935572 9.836087 3.821940 5.578784 5.189081 5.865940 4.222352 3.078389 2.511475 1.783935 1.786221 0.000000 0.3716345 0.1920942 0.1689398 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. 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= 417 417 417 417 417 MxSgAt= 41 MxSgA2= 41. 1 open 1 1 1 -1205.33900490543 -1205.33900491 1 2.0204 1.195234061900e+03 -6.356181335337e+03 2.186657641049e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589572291 LenY= 8589396289 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. 2.0204 Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. 12387 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 8589934592 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=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 5.09D-14 1.00D-09 XBig12= 2.03D+02 2.91D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.09D-14 1.00D-09 XBig12= 1.72D+01 4.08D-01. 123 vectors produced by pass 2 Test12= 5.09D-14 1.00D-09 XBig12= 5.31D-01 1.25D-01. 123 vectors produced by pass 3 Test12= 5.09D-14 1.00D-09 XBig12= 8.86D-03 1.44D-02. 123 vectors produced by pass 4 Test12= 5.09D-14 1.00D-09 XBig12= 1.24D-04 1.12D-03. 123 vectors produced by pass 5 Test12= 5.09D-14 1.00D-09 XBig12= 1.54D-06 1.26D-04. 122 vectors produced by pass 6 Test12= 5.09D-14 1.00D-09 XBig12= 1.55D-08 8.66D-06. 68 vectors produced by pass 7 Test12= 5.09D-14 1.00D-09 XBig12= 1.27D-10 8.25D-07. 20 vectors produced by pass 8 Test12= 5.09D-14 1.00D-09 XBig12= 9.98D-13 6.93D-08. 3 vectors produced by pass 9 Test12= 5.09D-14 1.00D-09 XBig12= 9.12D-15 6.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 951 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.761 11.083 283.397 39.716 -48.897 283.229 223.079 18.603 234.961 28.311 -26.400 237.712 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 C C C C C C C C C C C C C N P O C C O C C H H H H H H H H H H H H H H H H H H H H 13 13 13 13 13 13 13 13 13 13 13 13 13 14 31 17 13 13 17 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.00147 0.00527 0.00011 0.10175 -0.00623 0.00119 -0.07948 0.10332 0.00225 0.00698 -0.00192 0.00206 -0.00395 0.26749 0.15747 0.05743 0.01168 -0.00126 0.08199 0.01064 0.00004 0.00051 0.00019 0.00006 0.00002 0.00018 0.00049 0.00016 0.00011 0.00003 0.00012 0.00028 -0.00034 -0.00027 -0.00010 0.00014 0.00099 0.00089 -0.00011 0.00014 0.00001 -0.82809 2.96458 0.06429 57.19431 -3.50192 0.66690 -44.67380 58.07774 1.26330 3.92412 -1.07684 1.15557 -2.22155 43.21343 142.59235 -17.40750 6.56492 -0.70852 -24.85081 5.98040 0.02267 1.15012 0.43278 0.14525 0.03668 0.40724 1.10179 0.34972 0.24376 0.06602 0.27249 0.62948 -0.76583 -0.59577 -0.23360 0.32179 2.21544 1.99445 -0.24787 0.31889 0.03154 -0.29548 1.05784 0.02294 20.40835 -1.24957 0.23797 -15.94072 20.72358 0.45078 1.40022 -0.38424 0.41234 -0.79271 15.41963 50.88050 -6.21143 2.34253 -0.25282 -8.86739 2.13396 0.00809 0.41039 0.15443 0.05183 0.01309 0.14531 0.39315 0.12479 0.08698 0.02356 0.09723 0.22461 -0.27327 -0.21259 -0.08336 0.11482 0.79052 0.71167 -0.08845 0.11379 0.01126 -0.27622 0.98888 0.02144 19.07797 -1.16812 0.22245 -14.90158 19.37265 0.42139 1.30894 -0.35920 0.38546 -0.74103 14.41445 47.56369 -5.80652 2.18982 -0.23634 -8.28934 1.99485 0.00756 0.38364 0.14436 0.04845 0.01223 0.13584 0.36752 0.11665 0.08131 0.02202 0.09089 0.20997 -0.25545 -0.19873 -0.07792 0.10734 0.73899 0.66528 -0.08268 0.10637 0.01052 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 0.005883 -0.000293 0.020993 0.012870 0.004034 -0.003979 0.027865 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