Gaussian 16 GINC-ZOIDBERG 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) nosymmdef2svp 281.1611609999999 0 3 AuxInfo=1/0/N:3;4;5;6;7;9;11;15;16;17;18;20;22;28;31;35;38;2;26;27;1;8;10;12;13;14;19;21;23;24;25;29;30;32;33;34;36;37;39;40;41/rA:41nP0N0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0O0O0C0H0H0C0H0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2513,.1666,1.3957;-.1234,1.0332,.8927;-1.3004,.7157,.5152;-1.7703,-.6937,.3098;-2.3713,-1.066,-.8997;-1.5949,-1.6552,1.3109;-2.7787,-2.3825,-1.1075;-2.5135,-.3214,-1.6868;-2.0201,-2.9663,1.1097;-1.1317,-1.3746,2.2606;-2.6082,-3.3338,-.1012;-3.2336,-2.6655,-2.0594;-1.8879,-3.7063,1.9022;-2.9345,-4.3642,-.2606;-2.2805,1.8149,.2454;-3.6634,1.6028,.3346;-1.8085,3.0972,-.0707;-4.5541,2.6538,.1187;-4.0499,.6139,.5893;-2.6983,4.1423,-.2982;-.731,3.2585,-.1425;-4.0746,3.9232,-.2018;-5.629,2.4779,.2021;-2.3183,5.134,-.5542;-4.7737,4.7443,-.378;1.3932,-1.1433,.4255;2.3905,1.1081,.6441;1.3856,-1.0825,-.9986;.6336,-.3536,-1.3465;2.37,-.7303,-1.3476;1.0783,-2.4594,-1.5386;1.0816,-2.4425,-2.639;1.832,-3.1867,-1.2008;.0887,-2.7991,-1.1983;2.7634,2.3396,1.2412;2.9621,2.1953,2.3202;1.9331,3.0635,1.158;3.996,2.8687,.5441;4.2986,3.8296,.9867;4.8328,2.1606,.642;3.7983,3.0272,-.5269; g16 /opt/Gaussian16/g16/l1.exe "/tmp/Gau-100937.inp" -scrdir="/tmp/" chk=42-3_wB97XD_def2svp_SMD-DCM_ener_opt_freq.chk mem=64GB nprocshared=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 31 14 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 16 16 12 1 1 12 1 1 1 12 1 1 12 1 1 1 30.9737634 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 2 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 0 1 1 1 0 1 1 0 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/Gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 3 3 4 4 5 5 6 6 7 7 9 9 11 15 15 16 16 17 17 18 18 20 20 22 26 27 28 28 28 31 31 31 35 35 35 38 38 38 2 26 27 3 4 15 5 6 7 8 9 10 11 12 11 13 14 16 17 18 19 20 21 22 23 22 24 25 28 35 29 30 31 32 33 34 36 37 38 39 40 41 1.7012 1.6362 1.6581 1.2762 1.4999 1.4972 1.4009 1.399 1.3937 1.0928 1.393 1.0932 1.3953 1.0923 1.3954 1.0923 1.0925 1.4018 1.4026 1.3945 1.0919 1.3913 1.0918 1.3944 1.0924 1.3969 1.0925 1.0926 1.4254 1.4185 1.1036 1.1022 1.5105 1.1006 1.1006 1.1002 1.1066 1.1046 1.5117 1.1004 1.1005 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 26 1 2 2 4 3 3 5 4 4 7 4 4 9 5 5 11 6 6 11 7 7 9 3 3 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 26 26 26 29 29 30 28 28 28 32 32 33 27 27 27 36 36 37 35 35 35 39 39 40 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 27 28 28 28 28 28 28 31 31 31 31 31 31 35 35 35 35 35 35 38 38 38 38 38 38 26 27 27 3 4 15 15 5 6 6 7 8 8 9 10 10 11 12 12 11 13 13 9 14 14 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 28 35 29 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 107.6111 97.5781 97.2528 134.9123 124.2791 118.3235 117.395 120.1555 120.5637 119.2725 120.3389 119.7788 119.8803 120.347 119.8909 119.7586 120.0543 119.7633 120.1822 120.123 119.7321 120.1444 119.8541 120.0876 120.0583 121.5482 119.4387 118.9923 120.4133 120.0722 119.5081 120.5515 118.8167 120.6301 120.1364 119.6949 120.1686 120.0715 119.8449 120.0835 119.8309 120.0755 120.0935 123.9059 118.8678 110.2862 108.9764 108.6253 107.3198 110.5334 111.0879 110.0536 110.6923 110.7243 108.3573 108.4644 108.4773 110.1489 109.8546 108.909 107.0885 110.4171 110.412 110.1491 110.7216 110.6541 108.4773 108.3583 108.4074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 27 2 27 2 26 1 1 2 2 15 15 2 2 4 4 3 3 6 6 3 3 5 5 4 4 8 8 4 4 10 10 5 5 12 12 6 6 13 13 3 3 17 17 3 3 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 1 1 1 1 1 26 26 26 29 29 29 30 30 30 27 27 27 36 36 36 37 37 37 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 26 26 26 27 27 27 28 28 28 28 28 28 28 28 28 35 35 35 35 35 35 35 35 35 2 2 26 26 27 27 3 3 4 4 4 4 15 15 15 15 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 28 28 28 35 35 35 31 31 31 31 31 31 31 31 31 38 38 38 38 38 38 38 38 38 3 3 28 28 35 35 4 15 5 6 5 6 16 17 16 17 7 8 7 8 9 10 9 10 11 12 11 12 11 13 11 13 9 14 9 14 7 14 7 14 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 29 30 31 36 37 38 32 33 34 32 33 34 32 33 34 39 40 41 39 40 41 39 40 41 41.1619 141.2902 51.704 -48.6585 78.7691 -172.2888 -5.2333 175.343 -127.4215 51.5245 52.0072 -129.0468 -155.0846 23.2365 25.4517 -156.2272 178.3785 -1.116 -0.581 179.9245 -179.3149 1.3613 -0.3597 -179.6835 0.9964 -179.1462 -179.5096 0.3477 0.8861 -179.347 -179.7892 -0.0222 -0.4683 179.5218 179.675 -0.335 -0.4703 179.5396 179.7637 -0.2264 178.0115 -1.0647 -0.3168 -179.393 -178.6482 1.8198 -0.284 -179.816 0.6504 -179.3242 179.7318 -0.2428 0.5521 -179.3459 -179.9245 0.1775 -0.3812 179.5516 179.5932 -0.474 -0.2176 179.8496 179.6801 -0.2526 -40.2267 77.3372 -161.505 47.1664 -70.5619 168.3967 -179.1485 -59.3954 60.9446 59.7251 179.4782 -60.1818 -59.2975 60.4556 -179.2044 179.5329 -60.484 59.7414 -59.4008 60.5823 -179.1923 58.8333 178.8164 -60.9582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00454 0.00540 0.00573 0.00592 0.00668 0.00822 0.01457 0.01692 0.01907 0.01991 0.02086 0.02105 0.02128 0.02136 0.02146 0.02150 0.02154 0.02159 0.02163 0.02164 0.02168 0.02183 0.02190 0.02251 0.02289 0.02535 0.03207 0.04793 0.05381 0.05613 0.05707 0.05721 0.05844 0.05887 0.05913 0.06074 0.09931 0.11410 0.11926 0.13677 0.14126 0.14901 0.15803 0.15967 0.15977 0.15990 0.15996 0.16000 0.16001 0.16004 0.16005 0.16020 0.16041 0.16058 0.16089 0.16154 0.16226 0.17004 0.19652 0.21358 0.21894 0.21960 0.22000 0.22022 0.22390 0.22664 0.22984 0.23446 0.24225 0.24477 0.24875 0.26219 0.30495 0.31097 0.31496 0.31864 0.32859 0.33126 0.33400 0.33530 0.33612 0.33617 0.33633 0.33636 0.33642 0.33878 0.34264 0.34409 0.34516 0.34517 0.34528 0.34532 0.34546 0.34549 0.34553 0.34558 0.35446 0.36752 0.40149 0.41041 0.41979 0.42208 0.42411 0.42972 0.44275 0.44771 0.45713 0.45889 0.46135 0.46472 0.46670 0.46846 0.46980 0.50067 0.54238 0.61228 -1.73289462e-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 D88 3.02622 3.04578 3.06943 2.60535 2.77572 2.74118 2.66628 2.66623 2.63049 2.06288 2.62913 2.06378 2.63867 2.06515 2.63871 2.06517 2.06437 2.67934 2.68029 2.62642 2.06151 2.62539 2.06274 2.64252 2.06555 2.64160 2.06564 2.06420 2.72479 2.70642 2.08190 2.07797 2.85309 2.07987 2.07897 2.07906 2.08519 2.08273 2.85183 2.07880 2.07887 2.07918 2.02401 1.85719 1.76861 2.29025 2.08380 2.02992 2.16780 2.12715 2.10051 2.05448 2.11095 2.08998 2.08167 2.11365 2.08133 2.08803 2.10381 2.08406 2.09522 2.10168 2.08597 2.09552 2.08167 2.10051 2.10099 2.14745 2.09112 2.04367 2.11361 2.09402 2.07520 2.11817 2.07465 2.09031 2.10881 2.08094 2.09336 2.10466 2.08435 2.09418 2.07695 2.10269 2.10349 2.13971 2.11450 1.91532 1.85420 1.92456 1.87876 1.94509 1.94320 1.91523 1.93275 1.93732 1.89227 1.88887 1.89625 1.91379 1.89858 1.89185 1.87857 1.93593 1.94479 1.91311 1.93589 1.93382 1.89290 1.89122 1.89585 1.06660 3.01780 0.84648 -1.15565 0.77316 2.89615 0.88324 -2.31768 -2.54293 0.54829 0.66298 -2.52899 -2.80696 0.28667 0.27213 -2.91744 3.10635 0.00177 0.01386 -3.09071 -3.11121 0.05029 -0.01794 -3.13962 -0.00109 -3.12813 3.10366 -0.02339 0.00926 -3.12747 3.13087 -0.00586 -0.00806 3.14097 3.11889 -0.01526 0.00401 3.13816 3.14071 -0.00832 3.12588 0.01340 0.03103 -3.08144 -3.12853 0.02390 -0.03210 3.12033 -0.00912 -3.13758 3.10366 -0.02479 0.01115 -3.13023 -3.14137 0.00043 -0.01298 3.14052 3.11538 -0.01430 0.01197 -3.14154 -3.12983 -0.00016 0.25866 2.28498 -1.89043 0.91094 -1.13920 3.02664 -3.11619 -1.02782 1.07998 1.03537 3.12374 -1.05164 -1.06258 1.02579 3.13359 3.13230 -1.06113 1.04592 -1.04890 1.04086 -3.13528 1.04368 3.13343 -1.04270 -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 0.00001 -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 0.00001 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 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00003 0.00003 0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00016 -0.00017 -0.00017 -0.00023 -0.00023 -0.00022 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00007 -0.00006 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00004 -0.00005 -0.00001 -0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00000 0.00000 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 -0.00004 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00004 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00022 -0.00021 0.00013 0.00012 0.00009 0.00009 0.00014 0.00008 -0.00001 -0.00003 0.00006 0.00004 0.00005 0.00008 -0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00018 -0.00019 -0.00019 -0.00023 -0.00023 -0.00022 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00007 -0.00005 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00004 -0.00005 3.02621 3.04578 3.06945 2.60535 2.77573 2.74118 2.66627 2.66624 2.63050 2.06288 2.62912 2.06378 2.63866 2.06515 2.63872 2.06517 2.06437 2.67933 2.68029 2.62643 2.06151 2.62538 2.06274 2.64251 2.06555 2.64161 2.06565 2.06420 2.72480 2.70644 2.08189 2.07797 2.85309 2.07987 2.07897 2.07906 2.08518 2.08273 2.85183 2.07880 2.07887 2.07918 2.02401 1.85720 1.76860 2.29021 2.08379 2.02993 2.16780 2.12715 2.10050 2.05448 2.11095 2.08999 2.08166 2.11365 2.08133 2.08804 2.10381 2.08406 2.09523 2.10169 2.08597 2.09552 2.08167 2.10052 2.10098 2.14745 2.09113 2.04367 2.11361 2.09402 2.07519 2.11817 2.07465 2.09031 2.10880 2.08094 2.09337 2.10466 2.08435 2.09417 2.07695 2.10270 2.10348 2.13973 2.11445 1.91531 1.85419 1.92456 1.87876 1.94509 1.94321 1.91523 1.93276 1.93731 1.89227 1.88887 1.89625 1.91379 1.89857 1.89185 1.87857 1.93594 1.94478 1.91312 1.93589 1.93381 1.89290 1.89122 1.89585 1.06638 3.01759 0.84661 -1.15552 0.77325 2.89624 0.88338 -2.31760 -2.54294 0.54826 0.66304 -2.52895 -2.80691 0.28675 0.27211 -2.91742 3.10633 0.00175 0.01386 -3.09071 -3.11119 0.05030 -0.01794 -3.13963 -0.00109 -3.12814 3.10366 -0.02339 0.00926 -3.12747 3.13087 -0.00585 -0.00806 3.14099 3.11890 -0.01524 0.00401 3.13815 3.14071 -0.00834 3.12591 0.01343 0.03104 -3.08144 -3.12856 0.02387 -0.03211 3.12032 -0.00912 -3.13759 3.10367 -0.02480 0.01115 -3.13022 -3.14138 0.00044 -0.01299 3.14051 3.11538 -0.01430 0.01198 -3.14153 -3.12984 -0.00016 0.25848 2.28479 -1.89062 0.91071 -1.13943 3.02642 -3.11620 -1.02783 1.07997 1.03536 3.12373 -1.05165 -1.06260 1.02577 3.13357 3.13223 -1.06118 1.04586 -1.04896 1.04081 -3.13533 1.04363 3.13339 -1.04275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000398 0.000102 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.064642e-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 3 3 4 4 5 5 6 6 7 7 9 9 11 15 15 16 16 17 17 18 18 20 20 22 26 27 28 28 28 31 31 31 35 35 35 38 38 38 2 26 27 3 4 15 5 6 7 8 9 10 11 12 11 13 14 16 17 18 19 20 21 22 23 22 24 25 28 35 29 30 31 32 33 34 36 37 38 39 40 41 1.6014 1.6118 1.6243 1.3787 1.4689 1.4506 1.4109 1.4109 1.392 1.0916 1.3913 1.0921 1.3963 1.0928 1.3963 1.0928 1.0924 1.4178 1.4183 1.3898 1.0909 1.3893 1.0916 1.3984 1.093 1.3979 1.0931 1.0923 1.4419 1.4322 1.1017 1.0996 1.5098 1.1006 1.1001 1.1002 1.1034 1.1021 1.5091 1.1001 1.1001 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 26 1 2 2 4 3 3 5 4 4 7 4 4 9 5 5 11 6 6 11 7 7 9 3 3 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 26 26 26 29 29 30 28 28 28 32 32 33 27 27 27 36 36 37 35 35 35 39 39 40 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 27 28 28 28 28 28 28 31 31 31 31 31 31 35 35 35 35 35 35 38 38 38 38 38 38 26 27 27 3 4 15 15 5 6 6 7 8 8 9 10 10 11 12 12 11 13 13 9 14 14 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 28 35 29 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 115.9673 106.4091 101.3336 131.2219 119.3932 116.3057 124.2058 121.8765 120.3504 117.7129 120.9484 119.7473 119.2709 121.1032 119.2515 119.6356 120.5394 119.4081 120.0473 120.4176 119.5172 120.0646 119.2707 120.3503 120.3776 123.0401 119.8125 117.0935 121.1007 119.9786 118.9001 121.3623 118.8689 119.7659 120.8258 119.2293 119.9406 120.588 119.4244 119.9877 119.0002 120.4752 120.521 122.5965 121.1517 109.7396 106.2376 110.2691 107.645 111.4452 111.3373 109.7348 110.7387 111.0004 108.4191 108.2241 108.647 109.6522 108.7805 108.3951 107.6341 110.9203 111.4282 109.6133 110.9181 110.7995 108.4551 108.3592 108.6242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 27 2 27 2 26 1 1 2 2 15 15 2 2 4 4 3 3 6 6 3 3 5 5 4 4 8 8 4 4 10 10 5 5 12 12 6 6 13 13 3 3 17 17 3 3 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 1 1 1 1 1 26 26 26 29 29 29 30 30 30 27 27 27 36 36 36 37 37 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 26 26 26 27 27 27 28 28 28 28 28 28 28 28 28 35 35 35 35 35 35 35 35 2 2 26 26 27 27 3 3 4 4 4 4 15 15 15 15 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 28 28 28 35 35 35 31 31 31 31 31 31 31 31 31 38 38 38 38 38 38 38 38 3 3 28 28 35 35 4 15 5 6 5 6 16 17 16 17 7 8 7 8 9 10 9 10 11 12 11 12 11 13 11 13 9 14 9 14 7 14 7 14 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 29 30 31 36 37 38 32 33 34 32 33 34 32 33 34 39 40 41 39 40 41 39 40 61.1118 172.9072 48.4997 -66.2137 44.2989 165.937 50.6061 -132.7933 -145.699 31.4145 37.9861 -144.9004 -160.8268 16.4248 15.5917 -167.1567 177.9805 0.1015 0.7941 -177.0849 -178.2593 2.8815 -1.028 -179.8872 -0.0623 -179.2289 177.8267 -1.3399 0.5306 -179.1906 179.3854 -0.3358 -0.4618 179.9643 178.6995 -0.8744 0.2297 179.8035 179.9494 -0.4768 179.0995 0.7677 1.7781 -176.5537 -179.2515 1.3694 -1.8394 178.7816 -0.5227 -179.7701 177.8268 -1.4206 0.639 -179.3487 -179.9874 0.0248 -0.7439 179.9386 178.4982 -0.8194 0.686 -179.9968 -179.3263 -0.0091 14.8203 130.9196 -108.3135 52.193 -65.2714 173.4135 -178.5445 -58.8898 61.8782 59.3226 178.9772 -60.2548 -60.8811 58.7735 179.5416 179.4676 -60.7983 59.9267 -60.0975 59.6366 -179.6383 59.7984 179.5325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0313511622 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 0 281.1611609999999 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0.000000 1.601406 0.000000 2.715717 1.378689 0.000000 3.329473 2.458888 1.468850 0.000000 4.442554 3.689440 2.517366 1.410933 0.000000 3.452350 2.932511 2.498502 1.410910 2.415143 0.000000 5.385198 4.841317 3.792324 2.438942 1.391997 2.783521 0.000000 4.830053 4.001215 2.744652 2.170440 1.091627 3.410039 2.148309 0.000000 4.607086 4.295043 3.780425 2.440157 2.786444 1.391274 2.409584 3.877457 0.000000 3.085098 2.657310 2.705684 2.165463 3.407659 1.092106 3.875585 4.318091 2.151973 0.000000 5.465638 5.096213 4.295425 2.827114 2.421292 2.419213 1.396322 3.403874 1.396345 3.405500 0.000000 6.310594 5.782057 4.666137 3.423323 2.150781 3.876207 1.092832 2.462447 3.402877 4.968299 2.161510 0.000000 5.100205 4.953271 4.648922 3.424801 3.879259 2.151312 3.403085 4.970280 1.092842 2.469733 2.161723 4.310339 0.000000 6.435983 6.160803 5.387797 3.919531 3.411567 3.410048 2.164390 4.303696 2.164700 4.307175 1.092417 2.495546 2.496279 0.000000 3.838843 2.403638 1.450570 2.580167 3.128310 3.780875 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7.219661 8.035026 2.167527 3.410795 1.091557 3.874482 4.325108 2.151137 0.000000 6.403260 5.030115 4.288857 5.278084 5.402040 6.512702 6.667129 4.748094 7.591729 6.775716 7.667313 7.033494 8.541802 8.660974 2.838836 2.424642 2.420882 1.398360 3.403241 1.397875 3.407246 0.000000 7.255610 5.797313 4.665976 5.097372 4.838955 6.274728 5.815950 4.201507 7.051078 6.767873 6.858521 5.994333 8.013704 7.710098 3.428401 2.147097 3.875845 1.093040 2.450913 3.402930 4.967353 2.162375 0.000000 5.882384 4.795464 4.630386 5.965800 6.411449 7.101235 7.789435 5.853578 8.364552 7.122932 8.675376 8.297834 9.243286 9.740063 3.432018 3.881527 2.148747 3.403464 4.971556 1.093092 2.468219 2.162485 4.311179 0.000000 7.443549 6.092382 5.381153 6.348500 6.396802 7.584833 7.618907 5.681983 8.636850 7.850210 8.660359 7.904274 9.589772 9.627084 3.931154 3.414338 3.411731 2.167475 4.301156 2.167524 4.309296 1.092328 2.497932 2.498967 0.000000 1.611760 2.724439 3.473276 4.072249 4.803647 4.502623 5.749310 4.931379 5.504121 4.426213 6.066748 6.490839 6.111103 6.993530 4.321784 5.610917 4.332693 6.604475 6.026268 5.564963 3.647226 6.597800 7.592382 5.912102 7.574852 0.000000 1.624273 2.583092 3.939991 4.777198 5.983161 4.777549 6.956626 6.334979 5.956200 4.135912 6.956481 7.907756 6.287380 7.909771 4.817831 6.202938 4.647417 7.174889 6.665474 5.889270 3.758306 7.057183 8.209347 6.111294 8.021707 2.502997 0.000000 2.679700 3.282854 3.914147 4.822473 5.425711 5.538584 6.533752 5.276151 6.630185 5.506159 7.078933 7.172212 7.339231 8.048430 4.295158 5.575560 3.891089 6.311257 6.205047 4.894842 3.118040 6.033256 7.336980 5.036437 6.898562 1.441897 3.127831 0.000000 2.718692 3.004634 3.789276 4.948540 5.717133 5.669590 6.932428 5.571015 6.895308 5.500147 7.460494 7.639414 7.587072 8.484786 3.990237 5.333445 3.317013 5.969109 6.079473 4.274336 2.364736 5.538453 7.041252 4.298481 6.375253 2.089457 2.777235 1.101692 0.000000 3.418857 4.274481 4.993544 5.842945 6.416683 6.468444 7.452417 6.268055 7.499861 6.390882 7.953287 8.056414 8.146958 8.876727 5.386176 6.658204 4.896171 7.342838 7.295065 5.800759 4.061777 6.979629 8.366766 5.801390 7.783120 2.043259 3.548158 1.099612 1.776877 0.000000 3.617384 3.784142 3.884160 4.676625 4.904502 5.677580 6.025291 4.485990 6.670725 5.915677 6.831625 6.476205 7.532582 7.780766 3.962743 4.997596 3.657521 5.606264 5.622523 4.459382 3.251261 5.382573 6.546800 4.702902 6.192563 2.422162 4.446127 1.509790 2.170127 2.167201 0.000000 4.534513 4.576619 4.656763 5.575182 5.748140 6.654599 6.913132 5.190874 7.683754 6.876226 7.807134 7.293022 8.570497 8.762321 4.436889 5.375671 3.839724 5.727591 6.125769 4.326230 3.453434 5.270068 6.653319 4.354603 5.929096 3.372440 5.138734 2.147798 2.501684 2.508988 1.100620 0.000000 4.065919 4.447099 4.450956 4.944201 4.964931 5.880160 5.900756 4.556992 6.690469 6.232385 6.708976 6.239615 7.542706 7.565987 4.690820 5.608081 4.608760 6.282873 6.085084 5.413915 4.287193 6.204140 7.141537 5.718576 7.006797 2.684142 5.043593 2.160118 3.085387 2.510481 1.100142 1.785173 0.000000 3.484601 3.225831 3.010041 3.815155 3.986876 4.960812 5.197346 3.503114 5.977465 5.291726 6.087378 5.660370 6.908630 7.073504 2.959343 3.918810 2.860439 4.582364 4.528649 3.722970 2.724878 4.508818 5.508948 4.183933 5.390251 2.711472 4.530635 2.163436 2.526453 3.084997 1.100193 1.783022 1.787383 0.000000 2.663862 3.017528 4.358882 5.225041 6.566197 5.054716 7.530082 6.997448 6.260394 4.197810 7.409528 8.548302 6.466379 8.358002 5.147704 6.451653 4.966465 7.375197 6.897250 6.125492 4.151410 7.251482 8.378183 6.328595 8.182169 3.866525 1.432178 4.400068 3.823750 4.869112 5.636294 6.255763 6.333743 5.565791 0.000000 2.868683 3.202790 4.434858 5.032114 6.415093 4.576202 7.227222 7.002066 5.663952 3.596779 6.916489 8.287805 5.717215 7.799253 5.411378 6.618728 5.497184 7.658774 6.900031 6.718673 4.826846 7.719334 8.597672 7.056334 8.693557 4.298139 2.081261 5.094747 4.660527 5.618387 6.252708 6.987365 6.853473 6.084755 1.103433 0.000000 2.951266 2.710991 3.934855 4.985980 6.321560 5.001741 7.393706 6.665322 6.305739 4.203971 7.397579 8.394837 6.620775 8.399491 4.479669 5.730944 4.195714 6.545427 6.255237 5.261526 3.452916 6.362151 7.541786 5.459921 7.256651 4.163996 2.069342 4.475506 3.721845 5.095175 5.538495 6.064807 6.362916 5.321496 1.102133 1.780191 0.000000 3.936101 4.461058 5.815011 6.723985 8.049410 6.531825 9.012447 8.444373 7.691928 5.643227 8.865701 10.023681 7.816854 9.787501 6.493936 7.814021 6.105467 8.631367 8.330983 7.129791 5.185987 8.345959 9.655739 7.137566 9.196019 4.836684 2.385935 5.186347 4.551175 5.387492 6.564806 7.051908 7.268360 6.672790 1.509124 2.164305 2.169664 0.000000 4.783669 5.076278 6.366806 7.264263 8.635491 6.992577 9.582510 9.068309 8.137513 6.029018 9.372290 10.621725 8.189700 10.280250 6.981103 8.220029 6.603412 8.989861 8.715786 7.548033 5.763097 8.706447 9.975212 7.545040 9.516565 5.830900 3.341772 6.176059 5.467102 6.435173 7.499194 7.962056 8.248998 7.518074 2.145248 2.496986 2.501968 1.100056 0.000000 4.179709 5.022920 6.393797 7.153391 8.452777 6.833692 9.313096 8.908497 7.878355 5.941940 9.068411 10.321740 7.908413 9.926501 7.222193 8.565700 6.923142 9.465316 9.019679 8.016964 5.984760 9.237787 10.491395 8.050563 10.121114 4.961881 2.660965 5.465402 5.012887 5.517113 6.915240 7.465498 7.489009 7.126895 2.161742 2.513694 3.086720 1.100090 1.785077 0.000000 4.239946 4.727007 6.060660 7.125503 8.386661 7.131136 9.448414 8.650240 8.357935 6.333312 9.446723 10.413397 8.591045 10.411416 6.554717 7.901683 5.942065 8.590175 8.539408 6.840476 4.942358 8.137115 9.646185 6.692338 8.915857 4.848335 2.652306 4.893164 4.152714 4.982345 6.277335 6.609153 7.044271 6.488506 2.160379 3.082542 2.519605 1.100253 1.784133 1.787134 0.000000 0.2962253 0.2350119 0.1692823 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. 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 2.0286 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 P N C C C C C H C H C H H H C C C C H C H C H H H O O C H H C H H H C H H C H H H 31 14 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 17 17 13 1 1 13 1 1 1 13 1 1 13 1 1 1 0.07993 0.26372 0.05515 0.03037 0.03759 0.02659 -0.00230 -0.00072 -0.00662 -0.00075 0.01167 0.00093 0.00064 -0.00096 0.01785 0.03259 0.02911 -0.01692 -0.00180 -0.02184 -0.00216 0.02891 0.00120 0.00128 -0.00235 0.04544 0.04941 0.00030 0.00186 0.00025 -0.00004 0.00007 0.00001 0.00003 0.00521 0.00042 0.00092 0.00040 0.00023 0.00015 0.00001 72.37648 42.60503 30.99961 17.07226 21.13115 14.94434 -1.29104 -1.61160 -3.71996 -1.66730 6.55890 2.08413 1.42408 -2.15167 10.03115 18.31952 16.36422 -9.51052 -4.03066 -12.27454 -4.83112 16.25249 2.67344 2.86834 -5.24260 -13.77239 -14.97525 0.17024 4.15384 0.56689 -0.02404 0.15027 0.01647 0.06548 2.92879 0.94103 2.05466 0.22628 0.51690 0.32448 0.03207 25.82573 15.20253 11.06143 6.09181 7.54012 5.33251 -0.46068 -0.57506 -1.32737 -0.59493 2.34038 0.74367 0.50815 -0.76777 3.57936 6.53686 5.83916 -3.39359 -1.43824 -4.37986 -1.72386 5.79929 0.95395 1.02349 -1.87069 -4.91433 -5.34354 0.06075 1.48219 0.20228 -0.00858 0.05362 0.00588 0.02337 1.04507 0.33578 0.73316 0.08074 0.18444 0.11578 0.01144 24.14220 14.21151 10.34036 5.69469 7.04859 4.98489 -0.43065 -0.53757 -1.24084 -0.55615 2.18781 0.69519 0.47502 -0.71772 3.34603 6.11073 5.45851 -3.17237 -1.34448 -4.09434 -1.61149 5.42125 0.89176 0.95677 -1.74874 -4.59397 -4.99520 0.05679 1.38557 0.18910 -0.00802 0.05012 0.00550 0.02184 0.97694 0.31390 0.68536 0.07548 0.17242 0.10823 0.01070 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 -0.144021 -0.889209 -0.209286 -0.049071 0.061317 0.036789 -0.029160 -0.002469 -0.024420 -0.003788 0.046949 -0.001615 -0.001780 -0.000584 0.061008 -0.050100 -0.067372 0.034497 0.004348 0.037947 0.002352 -0.080656 0.000850 0.002496 -0.001331 0.122963 -0.090374 -0.005001 -0.002729 0.000893 -0.001695 -0.001209 -0.001028 -0.001868 0.008517 0.003796 0.004155 0.003357 0.001598 0.003575 0.002241 -0.220872 1.036272 -0.319189 0.093418 -0.033634 0.001312 0.024968 -0.002558 0.019564 0.003148 -0.024090 0.002411 0.003443 0.005805 0.049023 -0.068674 -0.042225 0.033105 0.002656 0.029158 0.007232 -0.067477 0.002578 0.001227 0.002330 -0.020680 -0.090762 -0.004570 -0.003385 -0.002487 0.001574 0.000324 0.001840 0.003338 0.000437 -0.000872 0.004451 -0.000554 0.000184 -0.001475 -0.000570 0.364893 -0.147062 0.528475 -0.044346 -0.027683 -0.038101 0.004192 0.005027 0.004856 0.000640 -0.022859 -0.000796 -0.001664 -0.005221 -0.110030 0.118774 0.109597 -0.067602 -0.007004 -0.067105 -0.009584 0.148134 -0.003428 -0.003723 -0.000999 -0.102283 0.181136 0.009570 0.006114 0.001594 0.000121 0.000885 -0.000812 -0.001470 -0.008955 -0.002923 -0.008606 -0.002803 -0.001781 -0.002099 -0.001671 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 -0.198104 -0.010793 0.012387 0.061761 0.007677 -0.039393 0.011726 0.000758 0.017013 0.002727 -0.018836 0.002020 0.002190 0.002916 -0.067438 0.003225 0.003111 -0.008656 0.007096 -0.006851 -0.002732 -0.005336 -0.002775 -0.004192 -0.012512 -0.131884 0.052854 -0.005335 -0.005477 -0.002599 -0.002008 -0.001132 -0.001852 -0.000969 0.006318 0.005393 0.008598 0.003511 0.002359 0.001673 0.002812 0.453869 -0.249432 -0.274022 0.040712 -0.002544 -0.016829 0.016754 0.009059 0.016437 0.002011 -0.035238 0.001503 0.000454 -0.000847 0.019215 0.038368 0.017517 -0.005038 -0.000134 -0.001201 0.002546 0.006418 0.000725 0.001099 0.003237 0.097854 -0.098852 0.000651 -0.006283 -0.005162 -0.001283 -0.001088 -0.000917 -0.000409 0.002308 0.004361 0.001853 -0.000627 0.000099 -0.000301 -0.001828 -0.141824 -0.422117 0.032833 0.024560 0.014704 0.001420 0.002261 0.001336 -0.004476 -0.008660 0.010629 0.001270 -0.000112 0.002200 -0.025228 0.043290 0.066236 -0.021522 -0.000908 -0.027383 -0.009422 0.054162 -0.001389 -0.001273 -0.000560 -0.032968 -0.114015 0.002485 0.009320 0.002501 0.003761 0.002677 0.002466 0.003718 0.000746 0.002475 0.001368 -0.000129 0.000038 -0.000236 -0.001387 0.8118 0.4529 -0.3686 -0.2856 0.8585 0.4259 0.5093 -0.2405 0.8263 -0.4606 -0.2253 0.6859 -99.57 -48.713 148.283 -35.529 -17.382 52.911 -33.213 -16.249 49.462 1 P 31 0.9441 0.0725 0.3214 -0.3279 0.303 0.8948 0.0325 0.9502 -0.3099 -0.975 -0.1986 1.1736 -37.602 -7.659 45.261 -13.417 -2.733 16.15 -12.543 -2.555 15.098 2 N 14 -0.5065 0.8404 -0.1929 0.8033 0.5412 0.2485 -0.3133 0.0291 0.9492 -0.3342 -0.2857 0.6199 -44.845 -38.341 83.186 -16.002 -13.681 29.683 -14.959 -12.789 27.748 3 C 13 0.7976 -0.1888 -0.5729 0.475 -0.3887 0.7895 0.3718 0.9018 0.2203 -0.0929 -0.0319 0.1249 -12.471 -4.286 16.757 -4.45 -1.53 5.979 -4.16 -1.43 5.59 4 C 13 -0.0703 0.7763 -0.6264 -0.0366 0.6255 0.7794 0.9969 0.0777 -0.0156 -0.0462 -0.0158 0.062 -6.199 -2.115 8.314 -2.212 -0.755 2.967 -2.068 -0.706 2.773 5 C 13 0.3133 0.2465 0.9171 0.4469 0.8138 -0.3714 0.8379 -0.5262 -0.1448 -0.0435 -0.021 0.0644 -5.833 -2.813 8.647 -2.081 -1.004 3.085 -1.946 -0.938 2.884 6 C 13 0.9197 -0.1591 -0.359 0.2914 -0.3364 0.8955 0.2632 0.9282 0.2631 -0.0377 0.0088 0.0289 -5.063 1.18 3.883 -1.807 0.421 1.385 -1.689 0.394 1.295 7 C 13 0.8304 0.0192 -0.5569 -0.0772 0.9937 -0.081 0.5518 0.1102 0.8266 -0.0085 -0.0027 0.0113 -4.55 -1.454 6.004 -1.623 -0.519 2.142 -1.518 -0.485 2.003 8 H 1 0.8791 -0.2935 -0.3755 0.3313 -0.19 0.9242 0.3426 0.9369 0.0698 -0.0371 0.0117 0.0255 -4.981 1.566 3.415 -1.777 0.559 1.219 -1.662 0.522 1.139 9 C 13 -0.5394 0.5664 0.623 0.8403 0.3149 0.4412 0.0537 0.7616 -0.6459 -0.009 -0.0017 0.0107 -4.788 -0.912 5.7 -1.708 -0.326 2.034 -1.597 -0.304 1.901 10 H 1 0.3197 -0.259 0.9114 0.3082 0.938 0.1584 0.896 -0.2303 -0.3797 -0.0382 -0.0285 0.0667 -5.132 -3.822 8.954 -1.831 -1.364 3.195 -1.712 -1.275 2.987 11 C 13 0.8551 -0.2102 -0.4739 0.3244 -0.4959 0.8055 0.4043 0.8425 0.3559 -0.0029 -0.001 0.0039 -1.571 -0.519 2.09 -0.561 -0.185 0.746 -0.524 -0.173 0.697 12 H 1 0.8675 -0.3127 -0.3868 0.3607 -0.1398 0.9221 0.3424 0.9395 0.0085 -0.0028 -0.0015 0.0042 -1.479 -0.784 2.262 -0.528 -0.28 0.807 -0.493 -0.261 0.755 13 H 1 0.2732 -0.2403 0.9314 0.9021 -0.2723 -0.3349 0.3341 0.9317 0.1424 -0.006 -0.0011 0.0072 -3.221 -0.613 3.834 -1.149 -0.219 1.368 -1.074 -0.205 1.279 14 H 1 -0.0591 0.1284 0.99 0.6832 0.7282 -0.0537 0.7278 -0.6732 0.1307 -0.1144 -0.0124 0.1268 -15.358 -1.662 17.02 -5.48 -0.593 6.073 -5.123 -0.554 5.677 15 C 13 0.2228 0.9425 -0.2491 0.9539 -0.2634 -0.1435 0.2009 0.2056 0.9578 -0.0794 -0.0568 0.1361 -10.648 -7.617 18.265 -3.8 -2.718 6.518 -3.552 -2.541 6.093 16 C 13 0.7944 0.5415 -0.2752 -0.6013 0.7651 -0.2304 0.0858 0.3485 0.9334 -0.0713 -0.0646 0.1359 -9.57 -8.671 18.241 -3.415 -3.094 6.509 -3.192 -2.892 6.085 17 C 13 0.0626 0.2044 0.9769 0.7638 0.6203 -0.1787 -0.6425 0.7573 -0.1173 -0.0724 0.0286 0.0438 -9.719 3.844 5.875 -3.468 1.372 2.096 -3.242 1.282 1.96 18 C 13 -0.0816 0.1505 0.9852 -0.6608 0.7319 -0.1666 0.7461 0.6646 -0.0398 -0.0071 -0.0035 0.0107 -3.805 -1.891 5.697 -1.358 -0.675 2.033 -1.269 -0.631 1.9 19 H 1 0.026 0.2571 0.966 0.6603 0.7211 -0.2097 0.7505 -0.6434 0.151 -0.0744 0.0308 0.0436 -9.987 4.139 5.848 -3.564 1.477 2.087 -3.331 1.381 1.951 20 C 13 -0.0764 0.3978 0.9143 0.9424 0.3282 -0.0641 -0.3256 0.8567 -0.4 -0.0139 0.0012 0.0127 -7.415 0.655 6.76 -2.646 0.234 2.412 -2.473 0.218 2.255 21 H 1 0.7186 0.6732 -0.1745 -0.6951 0.7028 -0.1514 0.0208 0.2301 0.973 -0.0872 -0.0739 0.1611 -11.703 -9.912 21.615 -4.176 -3.537 7.713 -3.904 -3.306 7.21 22 C 13 -0.0334 0.2007 0.9791 0.8161 0.571 -0.0892 -0.577 0.796 -0.1828 -0.0037 -0.0012 0.0049 -1.994 -0.625 2.619 -0.712 -0.223 0.934 -0.665 -0.208 0.874 23 H 1 -0.0259 0.2157 0.9761 0.6665 0.7315 -0.144 0.7451 -0.6468 0.1627 -0.004 -0.0023 0.0064 -2.152 -1.25 3.402 -0.768 -0.446 1.214 -0.718 -0.417 1.135 24 H 1 0.7556 0.6294 -0.1816 0.0244 0.2499 0.968 -0.6546 0.7358 -0.1735 -0.0125 -0.0011 0.0136 -6.685 -0.567 7.252 -2.386 -0.202 2.588 -2.23 -0.189 2.419 25 H 1 -0.4381 -0.2396 0.8664 0.3397 0.8482 0.4063 0.8322 -0.4724 0.2903 -0.1427 -0.0893 0.2319 10.322 6.461 -16.783 3.683 2.306 -5.989 3.443 2.155 -5.598 26 O 17 -0.6007 0.7938 0.0956 0.7394 0.5061 0.4439 -0.304 -0.3373 0.891 -0.1445 -0.1135 0.258 10.455 8.215 -18.671 3.731 2.931 -6.662 3.487 2.74 -6.228 27 O 17 0.7074 0.6982 -0.1101 0.7065 -0.6942 0.1375 -0.0195 0.175 0.9844 -0.0104 4.0E-4 0.01 -1.391 0.049 1.342 -0.496 0.018 0.479 -0.464 0.016 0.448 28 C 13 0.3454 0.8614 -0.3725 0.8434 -0.1108 0.5258 -0.4116 0.4958 0.7647 -0.0096 -0.0059 0.0155 -5.128 -3.162 8.291 -1.83 -1.128 2.958 -1.711 -1.055 2.765 29 H 1 0.7357 0.5077 0.4483 -0.1983 0.7943 -0.5743 -0.6476 0.3336 0.685 -0.004 -0.0036 0.0077 -2.159 -1.946 4.105 -0.77 -0.694 1.465 -0.72 -0.649 1.369 30 H 1 0.383 0.6731 -0.6327 0.8687 -0.0295 0.4945 -0.3141 0.739 0.596 -0.0031 -0.0024 0.0055 -0.417 -0.316 0.733 -0.149 -0.113 0.261 -0.139 -0.106 0.244 31 C 13 0.2408 0.766 -0.5961 0.9233 0.0085 0.3839 -0.2991 0.6428 0.7052 -0.0021 -0.0017 0.0038 -1.129 -0.892 2.021 -0.403 -0.318 0.721 -0.377 -0.298 0.674 32 H 1 -0.2808 -0.5775 0.7666 0.8853 0.1527 0.4393 -0.3707 0.802 0.4684 -0.0023 -0.0018 0.0041 -1.245 -0.962 2.207 -0.444 -0.343 0.787 -0.415 -0.321 0.736 33 H 1 -0.0685 -0.484 0.8724 0.9877 0.0903 0.1276 -0.1405 0.8704 0.4718 -0.0035 -0.002 0.0055 -1.868 -1.072 2.94 -0.666 -0.383 1.049 -0.623 -0.358 0.981 34 H 1 -0.1322 0.0099 0.9912 -0.469 0.8803 -0.0714 0.8732 0.4743 0.1118 -0.0093 -0.003 0.0122 -1.242 -0.401 1.643 -0.443 -0.143 0.586 -0.414 -0.134 0.548 35 C 13 -0.5083 0.1523 0.8476 -0.3672 0.8519 -0.3733 0.779 0.501 0.3771 -0.0051 -0.0043 0.0094 -2.718 -2.285 5.002 -0.97 -0.815 1.785 -0.907 -0.762 1.669 36 H 1 -0.1287 -0.0187 0.9915 -0.7037 0.7062 -0.078 0.6987 0.7078 0.1041 -0.0089 -0.0043 0.0131 -4.734 -2.277 7.011 -1.689 -0.813 2.502 -1.579 -0.76 2.339 37 H 1 0.3104 -0.4055 0.8598 -0.4034 0.7628 0.5053 0.8608 0.5037 -0.0732 -0.003 -0.0025 0.0055 -0.398 -0.335 0.733 -0.142 -0.12 0.262 -0.133 -0.112 0.245 38 C 13 -0.0948 0.0946 0.991 -0.5896 0.7968 -0.1325 0.8021 0.5968 0.0197 -0.0018 -0.0016 0.0034 -0.953 -0.837 1.79 -0.34 -0.299 0.639 -0.318 -0.279 0.597 39 H 1 -0.1048 0.5152 0.8506 -0.2755 0.8068 -0.5226 0.9556 0.2892 -0.0574 -0.0022 -0.0019 0.0041 -1.176 -1.01 2.187 -0.42 -0.361 0.78 -0.392 -0.337 0.729 40 H 1 1.03017155e+00 -7.04476600e-02 -2.25553407e-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 15 7 6 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 8 8 6 1 1 6 1 1 1 6 1 1 6 1 1 1 0.019064347 -0.000965548 -0.020070737 0.071952454 0.003615929 0.027738477 -0.108254499 -0.003459365 -0.032184396 0.005780484 0.009438850 0.014528308 -0.002064604 -0.000534954 -0.004238735 0.000368110 -0.005612406 0.000385486 -0.000600467 0.001983936 0.001836371 0.000624203 -0.000151627 0.000216991 0.001392140 0.000184454 -0.000228260 -0.000383949 -0.000231127 0.000468963 -0.000536894 -0.002605563 0.000188004 -0.000033578 0.000208184 -0.000217639 -0.000084194 -0.000228154 0.000163563 0.000062409 -0.000095309 -0.000021677 0.025406429 -0.022446950 -0.003166469 -0.012133267 0.000153140 -0.000880514 0.000898514 0.010793568 0.000127585 0.003888569 -0.005139210 0.000348840 0.000070320 0.000194814 0.000140417 0.001919063 -0.001851033 0.001071513 0.000701500 0.001555154 -0.000546425 -0.002597432 0.005994879 -0.001676533 -0.000252801 -0.000323857 0.000162049 0.000185056 0.000375251 -0.000019382 0.000009883 0.000187451 0.000126727 -0.007956137 0.012097755 0.006879754 -0.002291304 -0.006433550 0.012996005 0.003317684 -0.002777908 -0.007551467 -0.000160555 0.000357837 0.001855287 -0.000303383 -0.000205375 0.000543284 -0.000088481 -0.000393366 0.000512615 0.000035641 0.000337350 0.000237956 0.000009884 0.000040558 -0.000192239 -0.000017888 0.000091940 -0.000076453 0.003565908 0.006382573 0.002371027 0.000017868 0.000066207 -0.001295891 -0.000947255 -0.000150043 -0.000547033 -0.000087049 -0.000342718 -0.000295797 -0.000284644 -0.000215596 0.000033696 -0.000112038 0.000013582 0.000164925 -0.000080047 0.000090247 0.000111802 0.108254499 0.013385654 (Enter /opt/Gaussian16/g16/l716.exe) 2.0356 2.0496 2.0419 2.0426 2.0412 2.0418 2.0411 2.0414 2.0419 2.0422 2.0424 2.0425 2.0426 2.0426 2.0427 2.0427 2.0428 2.0428 2.0429 2.0428 2.0429 2.0429 2.0426 2.0444 2.0434 2.0432 2.0448 2.0438 2.0430 2.0435 2.0440 2.0437 2.0430 2.0424 2.0435 2.0434 2.0435 2.0430 2.0426 2.0428 2.0429 2.0429 2.0428 2.0428 2.0428 2.0428 2.0428 open 1 1 1 -1205.36572117364 -1205.36572136482 -0.000000191179 -1205.36572137756 -0.000000012746 -1205.36572137797 -0.000000000411 -1205.36572137820 -0.000000000231 -1205.36572137822 -0.000000000011 -1205.36572138 6 2.0428 1.195091823652e+03 -6.418725076064e+03 2.217780536879e+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. 2.0428 (Enter /opt/Gaussian16/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 P N C C C C C H C H C H H H C C C C H C H C H H H O O C H H C H H H C H H C H H H 31 14 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 17 17 13 1 1 13 1 1 1 13 1 1 13 1 1 1 0.71469 0.14831 0.09437 -0.02355 0.03296 0.02612 -0.01472 -0.00163 -0.01629 -0.00165 0.02086 0.00101 0.00097 -0.00170 -0.02398 0.03493 0.03900 -0.02469 -0.00255 -0.02586 -0.00249 0.03468 0.00133 0.00132 -0.00276 0.22076 0.09899 0.01026 -0.00035 -0.00024 -0.00067 0.00084 0.00013 0.00017 -0.00006 0.00120 0.00116 0.00171 0.00033 0.00007 -0.00003 647.18252 23.95955 53.04222 -13.23584 18.52545 14.68314 -8.27479 -3.64176 -9.15471 -3.69369 11.72445 2.25050 2.17284 -3.80996 -13.47759 19.63328 21.92190 -13.87972 -5.69516 -14.53831 -5.56822 19.49138 2.98077 2.94686 -6.16709 -66.91141 -30.00322 5.76906 -0.78137 -0.54481 -0.37770 1.86799 0.28653 0.37059 -0.03227 2.67193 2.59138 0.96171 0.74689 0.15035 -0.07679 230.93082 8.54936 18.92678 -4.72288 6.61034 5.23931 -2.95265 -1.29947 -3.26663 -1.31800 4.18357 0.80304 0.77532 -1.35949 -4.80914 7.00564 7.82228 -4.95263 -2.03217 -5.18763 -1.98688 6.95501 1.06361 1.05151 -2.20057 -23.87565 -10.70589 2.05854 -0.27881 -0.19440 -0.13477 0.66654 0.10224 0.13224 -0.01151 0.95341 0.92467 0.34316 0.26651 0.05365 -0.02740 215.87685 7.99205 17.69298 -4.41500 6.17942 4.89777 -2.76017 -1.21476 -3.05368 -1.23208 3.91085 0.75069 0.72478 -1.27087 -4.49564 6.54896 7.31236 -4.62978 -1.89970 -4.84946 -1.85736 6.50163 0.99428 0.98297 -2.05712 -22.31924 -10.00800 1.92435 -0.26064 -0.18173 -0.12599 0.62309 0.09558 0.12362 -0.01076 0.89126 0.86439 0.32079 0.24913 0.05015 -0.02561 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 -0.435271 -0.649474 -0.290084 -0.020518 0.071859 0.047385 -0.017122 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1.127 3.719 -4.53 1.053 3.476 4 C 13 0.1848 -0.4112 0.8926 0.4631 0.8375 0.29 0.8668 -0.3598 -0.3452 -0.0641 -0.0482 0.1123 -8.597 -6.474 15.072 -3.068 -2.31 5.378 -2.868 -2.16 5.027 5 C 13 0.5569 0.4606 0.6911 0.2666 0.6889 -0.674 0.7866 -0.5597 -0.2609 -0.0655 -0.0496 0.1151 -8.784 -6.662 15.447 -3.134 -2.377 5.512 -2.93 -2.222 5.152 6 C 13 0.7167 -0.517 -0.468 0.5798 0.0689 0.8119 0.3875 0.8532 -0.3491 -0.0598 0.0249 0.035 -8.027 3.337 4.69 -2.864 1.191 1.674 -2.678 1.113 1.564 7 C 13 0.6004 -0.5299 -0.5989 0.3754 0.8481 -0.3739 0.7061 -3.0E-4 0.7081 -0.0059 -0.0025 0.0085 -3.162 -1.357 4.519 -1.128 -0.484 1.612 -1.055 -0.452 1.507 8 H 1 0.704 -0.5354 -0.4667 0.5317 -0.0384 0.8461 0.4709 0.8437 -0.2576 -0.0595 0.0242 0.0353 -7.983 3.252 4.732 -2.849 1.16 1.688 -2.663 1.085 1.578 9 C 13 -0.3699 0.8891 0.2696 0.8913 0.2578 0.373 -0.2622 -0.3783 0.8878 -0.0068 0.0 0.0068 -3.644 0.026 3.618 -1.3 0.009 1.291 -1.216 0.009 1.207 10 H 1 0.5871 -0.002 0.8095 0.4217 0.8544 -0.3038 0.691 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0.46667 0.48392 0.48871 0.49626 0.50153 0.51128 0.51458 0.51787 0.52429 0.52787 0.53097 0.54568 0.54962 0.55869 0.56149 0.56471 0.57075 0.57823 0.58195 0.58574 0.59076 0.59376 0.60846 0.61801 0.62848 0.63855 0.64321 0.64871 0.65683 0.66728 0.67160 0.67783 0.69751 0.69887 0.70369 0.70922 0.71413 0.71570 0.72582 0.72943 0.73832 0.74261 0.74601 0.74911 0.75243 0.75662 0.75920 0.76367 0.76715 0.77194 0.77397 0.77923 0.78563 0.78846 0.79343 0.79604 0.80079 0.80521 0.80883 0.81796 0.82059 0.82334 0.82890 0.83821 0.84124 0.85030 0.85675 0.86360 0.87838 0.88325 0.88950 0.90295 0.90556 0.91982 0.92264 0.92828 0.94085 0.95448 0.96759 0.98916 1.00676 1.00913 1.02134 1.03757 1.05473 1.07396 1.09737 1.11416 1.12910 1.13932 1.15003 1.16479 1.17329 1.17694 1.18994 1.21791 1.22721 1.23637 1.25775 1.28665 1.29567 1.31060 1.32257 1.33520 1.33914 1.35029 1.36218 1.36302 1.36872 1.37200 1.38493 1.39036 1.39732 1.40772 1.41697 1.42703 1.43432 1.45052 1.47535 1.48329 1.49504 1.54805 1.56456 1.57976 1.60123 1.62314 1.62977 1.63406 1.65327 1.65948 1.69674 1.74238 1.75289 1.75710 1.76322 1.78134 1.79604 1.80116 1.81244 1.81502 1.82475 1.83510 1.84184 1.84385 1.84640 1.84902 1.85038 1.85387 1.85823 1.86433 1.86693 1.87133 1.87358 1.88241 1.88785 1.89447 1.90323 1.90552 1.90830 1.90962 1.91886 1.92706 1.93510 1.94554 1.95533 1.96648 1.98678 1.98970 2.00155 2.02866 2.02905 2.03635 2.03724 2.04668 2.05926 2.07507 2.08190 2.08612 2.09288 2.10005 2.11373 2.12517 2.13777 2.16079 2.20270 2.20510 2.21481 2.22545 2.22953 2.23522 2.24263 2.24569 2.25327 2.26009 2.26611 2.27556 2.31289 2.36123 2.36957 2.38020 2.38460 2.39121 2.39929 2.40239 2.40842 2.41743 2.43554 2.44056 2.44448 2.44915 2.47631 2.49129 2.50099 2.50231 2.52639 2.56833 2.57473 2.58684 2.62085 2.62266 2.63223 2.66850 2.67429 2.68339 2.71714 2.72086 2.72254 2.73082 2.73987 2.75415 2.76806 2.78520 2.79303 2.80625 2.82445 2.82946 2.83165 2.83773 2.84512 2.87046 2.88243 2.89386 2.96229 2.96910 2.97223 2.97260 2.98030 2.98979 3.01362 3.01842 3.03387 3.04235 3.05364 3.08010 3.10340 3.13205 3.14047 3.14750 3.17683 3.18618 3.23052 3.24853 3.24955 3.31797 3.35407 3.43333 3.43731 3.46765 3.71654 3.73513 8.61855752e-01 2.90530233e-01 -9.13899017e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1906 0.7385 -0.2323 2.3234 -124.3212 -126.0997 -119.3199 9.7564 5.1305 -4.3561 -1.0743 -2.8527 3.9270 9.7564 5.1305 -4.3561 248.2164 -103.8743 -33.9834 80.2432 -31.5770 -20.9971 122.1590 -31.9954 -14.6140 18.2014 -4695.6714 -2929.5292 -2018.7911 -159.6343 -64.7736 -81.5920 367.1325 -181.7371 459.0428 -1191.8328 -1150.0096 -756.7550 147.5342 -22.8085 -24.7247 0 -1205.3657214 2.042792 0. 2.001133 9.312E-9 2.716E-6 -0.7987,-2.1209331,2.9196332,7.2536403,3.814408,-3.2386554 C01 [X(C17H20N1O2P1)] 0.8618558 0.2905302 -0.0913899 -0.000004927 0.000003497 0.000003857 0.000004807 -0.000002165 0.000003210 -0.000002908 -0.000006654 -0.000004652 0.000003751 0.000000381 0.000002089 0.000000100 -0.000003576 0.000003893 0.000002037 0.000001590 0.000000581 0.000001887 -0.000000606 0.000000569 0.000000456 -0.000001679 0.000001961 0.000001615 -0.000000847 0.000000487 0.000001778 0.000000384 0.000001494 0.000002080 -0.000000129 0.000003064 0.000001400 -0.000001007 0.000003098 0.000003363 0.000000718 0.000001653 0.000003939 -0.000000873 0.000002790 0.000005150 0.000007221 0.000001519 -0.000001391 -0.000002361 0.000001260 -0.000001253 0.000000965 -0.000001901 -0.000004308 -0.000000324 0.000001327 0.000000155 -0.000000194 0.000001341 -0.000001786 -0.000002677 0.000001551 -0.000001822 0.000000260 -0.000000673 -0.000003435 -0.000003305 0.000001731 -0.000000949 -0.000002511 0.000001735 -0.000003515 -0.000000604 -0.000001066 -0.000001373 -0.000001142 0.000000116 0.000001614 -0.000002989 -0.000000128 0.000000309 0.000000077 -0.000010957 -0.000004438 0.000006254 -0.000001646 -0.000000332 -0.000001181 -0.000001327 0.000000112 -0.000000037 -0.000001174 -0.000002570 -0.000001451 -0.000002443 -0.000002619 -0.000000963 -0.000001727 -0.000000992 -0.000000277 -0.000000564 0.000000403 -0.000001328 -0.000000025 0.000002769 0.000004918 0.000007821 0.000000004 0.000001744 -0.000003801 0.000000711 0.000001925 -0.000002668 -0.000000922 0.000000368 -0.000002295 0.000001347 0.000003309 -0.000003577 0.000000602 0.000002937 -0.000003090 -0.000000851 0.000002331 -0.000003430 281.1611609999999 AuxInfo=1/0/N:3;4;5;6;7;9;11;15;16;17;18;20;22;28;31;35;38;2;26;27;1;8;10;12;13;14;19;21;23;24;25;29;30;32;33;34;36;37;39;40;41/rA:41nP0N0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0O0O0C0H0H0C0H0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3215,-.3048,.4945;.0014,.5857,.6643;-1.322,.3091,.3945;-1.9221,-.9247,.9189;-2.9063,-1.6378,.2022;-1.4796,-1.4681,2.1435;-3.432,-2.8274,.6983;-3.238,-1.2727,-.7717;-2.0118,-2.655,2.6372;-.7198,-.936,2.7199;-2.9932,-3.342,1.9199;-4.1841,-3.3657,.1162;-1.6595,-3.0457,3.5951;-3.4083,-4.2756,2.3066;-2.0532,1.3223,-.3424;-3.4691,1.3927,-.3623;-1.3462,2.3357,-1.0387;-4.1284,2.3926,-1.0675;-4.0588,.6706,.2042;-2.014,3.3305,-1.7418;-.2548,2.3209,-1.0255;-3.4112,3.366,-1.77;-5.221,2.4202,-1.0588;-1.4373,4.09,-2.2762;-3.9352,4.1487,-2.3232;1.6632,-.7812,-1.0068;2.5788,.673,.813;1.6654,.1255,-2.1279;1.6715,1.1657,-1.7651;2.6115,-.0471,-2.6611;.4761,-.1414,-3.0189;.5006,.5375,-3.8847;.4912,-1.1774,-3.3889;-.4672,.025,-2.4777;2.558,1.5656,1.9329;2.3052,1.0054,2.8493;1.7683,2.3175,1.7727;3.9171,2.2105,2.0531;3.9206,2.9087,2.9031;4.6975,1.4536,2.221;4.1643,2.7738,1.1409; Gaussian 16 GINC-ZOIDBERG 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 0 281.1611609999999 AuxInfo=1/0/N:3;4;5;6;7;9;11;15;16;17;18;20;22;28;31;35;38;2;26;27;1;8;10;12;13;14;19;21;23;24;25;29;30;32;33;34;36;37;39;40;41/rA:41nP0N0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0O0O0C0H0H0C0H0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3215,-.3048,.4945;.0014,.5857,.6643;-1.322,.3091,.3945;-1.9221,-.9247,.9189;-2.9063,-1.6378,.2022;-1.4796,-1.4681,2.1435;-3.432,-2.8274,.6983;-3.238,-1.2727,-.7717;-2.0118,-2.655,2.6372;-.7198,-.936,2.7199;-2.9932,-3.342,1.9199;-4.1841,-3.3657,.1162;-1.6595,-3.0457,3.5951;-3.4083,-4.2756,2.3066;-2.0532,1.3223,-.3424;-3.4691,1.3927,-.3623;-1.3462,2.3357,-1.0387;-4.1284,2.3926,-1.0675;-4.0588,.6706,.2042;-2.014,3.3305,-1.7418;-.2548,2.3209,-1.0255;-3.4112,3.366,-1.77;-5.221,2.4202,-1.0588;-1.4373,4.09,-2.2762;-3.9352,4.1487,-2.3232;1.6632,-.7812,-1.0068;2.5788,.673,.8131;1.6654,.1255,-2.1279;1.6715,1.1657,-1.7651;2.6115,-.0471,-2.6611;.4761,-.1414,-3.0189;.5006,.5375,-3.8847;.4912,-1.1774,-3.3889;-.4672,.025,-2.4777;2.558,1.5656,1.9329;2.3052,1.0054,2.8493;1.7683,2.3175,1.7727;3.9171,2.2105,2.0531;3.9206,2.9087,2.9031;4.6975,1.4536,2.221;4.1643,2.7738,1.1409; 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 31 14 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 16 16 12 1 1 12 1 1 1 12 1 1 12 1 1 1 30.9737634 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 2 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 0 1 1 1 0 1 1 0 1 1 1 12.9400000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/Gaussian16/g16/l101.exe) Structure from the checkpoint file: "42-3_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 3 3 4 4 5 5 6 6 7 7 9 9 11 15 15 16 16 17 17 18 18 20 20 22 26 27 28 28 28 31 31 31 35 35 35 38 38 38 2 26 27 3 4 15 5 6 7 8 9 10 11 12 11 13 14 16 17 18 19 20 21 22 23 22 24 25 28 35 29 30 31 32 33 34 36 37 38 39 40 41 1.6014 1.6118 1.6243 1.3787 1.4689 1.4506 1.4109 1.4109 1.392 1.0916 1.3913 1.0921 1.3963 1.0928 1.3963 1.0928 1.0924 1.4178 1.4183 1.3898 1.0909 1.3893 1.0916 1.3984 1.093 1.3979 1.0931 1.0923 1.4419 1.4322 1.1017 1.0996 1.5098 1.1006 1.1001 1.1002 1.1034 1.1021 1.5091 1.1001 1.1001 1.1003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 26 1 2 2 4 3 3 5 4 4 7 4 4 9 5 5 11 6 6 11 7 7 9 3 3 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 26 26 26 29 29 30 28 28 28 32 32 33 27 27 27 36 36 37 35 35 35 39 39 40 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 27 28 28 28 28 28 28 31 31 31 31 31 31 35 35 35 35 35 35 38 38 38 38 38 38 26 27 27 3 4 15 15 5 6 6 7 8 8 9 10 10 11 12 12 11 13 13 9 14 14 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 28 35 29 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 115.9673 106.4091 101.3336 131.2219 119.3932 116.3057 124.2058 121.8765 120.3504 117.7129 120.9484 119.7473 119.2709 121.1032 119.2515 119.6356 120.5394 119.4081 120.0473 120.4176 119.5172 120.0646 119.2707 120.3503 120.3776 123.0401 119.8125 117.0935 121.1007 119.9786 118.9001 121.3623 118.8689 119.7659 120.8258 119.2293 119.9406 120.588 119.4244 119.9877 119.0002 120.4752 120.521 122.5965 121.1517 109.7396 106.2376 110.2691 107.645 111.4452 111.3373 109.7348 110.7387 111.0004 108.4191 108.2241 108.647 109.6522 108.7805 108.3951 107.6341 110.9203 111.4282 109.6133 110.9181 110.7995 108.4551 108.3592 108.6242 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 26 27 2 27 2 26 1 1 2 2 15 15 2 2 4 4 3 3 6 6 3 3 5 5 4 4 8 8 4 4 10 10 5 5 12 12 6 6 13 13 3 3 17 17 3 3 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 1 1 1 1 1 26 26 26 29 29 29 30 30 30 27 27 27 36 36 36 37 37 37 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 26 26 26 27 27 27 28 28 28 28 28 28 28 28 28 35 35 35 35 35 35 35 35 35 2 2 26 26 27 27 3 3 4 4 4 4 15 15 15 15 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 28 28 28 35 35 35 31 31 31 31 31 31 31 31 31 38 38 38 38 38 38 38 38 38 3 3 28 28 35 35 4 15 5 6 5 6 16 17 16 17 7 8 7 8 9 10 9 10 11 12 11 12 11 13 11 13 9 14 9 14 7 14 7 14 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 29 30 31 36 37 38 32 33 34 32 33 34 32 33 34 39 40 41 39 40 41 39 40 41 61.1118 172.9072 48.4997 -66.2137 44.2989 165.937 50.6061 -132.7933 -145.699 31.4145 37.9861 -144.9004 -160.8268 16.4248 15.5917 -167.1567 177.9805 0.1015 0.7941 -177.0849 -178.2593 2.8815 -1.028 -179.8872 -0.0623 -179.2289 177.8267 -1.3399 0.5306 -179.1906 179.3854 -0.3358 -0.4618 179.9643 178.6995 -0.8744 0.2297 179.8035 179.9494 -0.4768 179.0995 0.7677 1.7781 -176.5537 -179.2515 1.3694 -1.8394 178.7816 -0.5227 -179.7701 177.8268 -1.4206 0.639 -179.3487 -179.9874 0.0248 -0.7439 179.9386 178.4982 -0.8194 0.686 -179.9968 -179.3263 -0.0091 14.8203 130.9196 -108.3135 52.193 -65.2714 173.4135 -178.5445 -58.8898 61.8782 59.3226 178.9772 -60.2548 -60.8811 58.7735 179.5416 179.4676 -60.7983 59.9267 -60.0975 59.6366 -179.6383 59.7984 179.5325 -59.7425 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00212 0.00237 0.00296 0.00310 0.00487 0.00702 0.00739 0.01430 0.01549 0.01693 0.01779 0.01835 0.01865 0.01897 0.02016 0.02298 0.02368 0.02424 0.02452 0.02466 0.02580 0.02674 0.02710 0.02740 0.02870 0.02949 0.03000 0.03033 0.04267 0.04282 0.04351 0.04404 0.04685 0.04743 0.04924 0.06276 0.06308 0.08154 0.09739 0.09838 0.10361 0.10751 0.10795 0.11279 0.11365 0.11561 0.11630 0.12124 0.12148 0.12334 0.12362 0.12377 0.12436 0.12462 0.12608 0.13235 0.13313 0.14538 0.15238 0.16505 0.16533 0.17893 0.18284 0.18988 0.19235 0.19275 0.19664 0.19984 0.20383 0.22061 0.23785 0.24499 0.24670 0.26334 0.27925 0.29326 0.30929 0.31569 0.32657 0.32809 0.33208 0.33537 0.34180 0.34577 0.34630 0.34670 0.34715 0.34777 0.34826 0.34984 0.35253 0.35521 0.36015 0.36197 0.36251 0.36292 0.36334 0.36500 0.36522 0.36583 0.36814 0.37306 0.38286 0.38588 0.39763 0.42317 0.42835 0.43094 0.45030 0.46242 0.46933 0.47331 0.47762 0.48160 0.51770 0.52318 0.52589 Angle between quadratic step and forces= 75.27 degrees. 1 2 0.00038745 0.00000010 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.02622 3.04578 3.06943 2.60535 2.77572 2.74118 2.66628 2.66623 2.63049 2.06288 2.62913 2.06378 2.63867 2.06515 2.63871 2.06517 2.06437 2.67934 2.68029 2.62642 2.06151 2.62539 2.06274 2.64252 2.06555 2.64160 2.06564 2.06420 2.72479 2.70642 2.08190 2.07797 2.85309 2.07987 2.07897 2.07906 2.08519 2.08273 2.85183 2.07880 2.07887 2.07918 2.02401 1.85719 1.76861 2.29025 2.08380 2.02992 2.16780 2.12715 2.10051 2.05448 2.11095 2.08998 2.08167 2.11365 2.08133 2.08803 2.10381 2.08406 2.09522 2.10168 2.08597 2.09552 2.08167 2.10051 2.10099 2.14745 2.09112 2.04367 2.11361 2.09402 2.07520 2.11817 2.07465 2.09031 2.10881 2.08094 2.09336 2.10466 2.08435 2.09418 2.07695 2.10269 2.10349 2.13971 2.11450 1.91532 1.85420 1.92456 1.87876 1.94509 1.94320 1.91523 1.93275 1.93732 1.89227 1.88887 1.89625 1.91379 1.89858 1.89185 1.87857 1.93593 1.94479 1.91311 1.93589 1.93382 1.89290 1.89122 1.89585 1.06660 3.01780 0.84648 -1.15565 0.77316 2.89615 0.88324 -2.31768 -2.54293 0.54829 0.66298 -2.52899 -2.80696 0.28667 0.27213 -2.91744 3.10635 0.00177 0.01386 -3.09071 -3.11121 0.05029 -0.01794 -3.13962 -0.00109 -3.12813 3.10366 -0.02339 0.00926 -3.12747 3.13087 -0.00586 -0.00806 3.14097 3.11889 -0.01526 0.00401 3.13816 3.14071 -0.00832 3.12588 0.01340 0.03103 -3.08144 -3.12853 0.02390 -0.03210 3.12033 -0.00912 -3.13758 3.10366 -0.02479 0.01115 -3.13023 -3.14137 0.00043 -0.01298 3.14052 3.11538 -0.01430 0.01197 -3.14154 -3.12983 -0.00016 0.25866 2.28498 -1.89043 0.91094 -1.13920 3.02664 -3.11619 -1.02782 1.07998 1.03537 3.12374 -1.05164 -1.06258 1.02579 3.13359 3.13230 -1.06113 1.04592 -1.04890 1.04086 -3.13528 1.04368 3.13343 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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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 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 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00012 -0.00003 0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00005 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00002 -0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00025 -0.00025 0.00009 0.00008 0.00026 0.00025 0.00019 0.00013 0.00007 0.00006 0.00014 0.00013 -0.00004 0.00001 -0.00011 -0.00006 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00000 -0.00002 -0.00000 -0.00002 0.00004 0.00004 -0.00001 -0.00001 -0.00004 -0.00004 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00025 -0.00025 -0.00025 -0.00076 -0.00075 -0.00073 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00009 -0.00007 -0.00008 -0.00007 -0.00005 -0.00006 -0.00006 -0.00004 -0.00005 0.00001 0.00000 0.00000 0.00002 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 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00012 -0.00003 0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00005 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00002 -0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00025 -0.00025 0.00009 0.00008 0.00026 0.00025 0.00019 0.00013 0.00007 0.00006 0.00014 0.00013 -0.00004 0.00001 -0.00011 -0.00006 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00000 -0.00002 -0.00000 -0.00002 0.00004 0.00004 -0.00001 -0.00001 -0.00004 -0.00004 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00025 -0.00025 -0.00025 -0.00076 -0.00075 -0.00073 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00009 -0.00007 -0.00008 -0.00007 -0.00005 -0.00006 -0.00006 -0.00004 -0.00005 3.02623 3.04579 3.06943 2.60537 2.77573 2.74118 2.66628 2.66623 2.63049 2.06288 2.62913 2.06378 2.63867 2.06515 2.63871 2.06517 2.06437 2.67934 2.68028 2.62642 2.06151 2.62538 2.06274 2.64251 2.06554 2.64160 2.06565 2.06420 2.72481 2.70646 2.08189 2.07797 2.85309 2.07987 2.07897 2.07906 2.08518 2.08273 2.85182 2.07880 2.07887 2.07918 2.02400 1.85720 1.76861 2.29013 2.08378 2.02992 2.16782 2.12715 2.10051 2.05448 2.11095 2.08998 2.08167 2.11364 2.08134 2.08803 2.10380 2.08407 2.09522 2.10169 2.08596 2.09552 2.08166 2.10051 2.10098 2.14743 2.09115 2.04367 2.11361 2.09402 2.07519 2.11816 2.07466 2.09031 2.10880 2.08095 2.09337 2.10467 2.08435 2.09417 2.07695 2.10271 2.10347 2.13972 2.11445 1.91532 1.85419 1.92455 1.87876 1.94510 1.94321 1.91525 1.93275 1.93731 1.89227 1.88888 1.89625 1.91380 1.89855 1.89185 1.87857 1.93595 1.94479 1.91313 1.93589 1.93380 1.89290 1.89122 1.89585 1.06635 3.01755 0.84657 -1.15556 0.77343 2.89640 0.88343 -2.31755 -2.54286 0.54835 0.66312 -2.52886 -2.80700 0.28668 0.27202 -2.91749 3.10632 0.00176 0.01385 -3.09072 -3.11119 0.05031 -0.01793 -3.13962 -0.00108 -3.12813 3.10366 -0.02340 0.00926 -3.12747 3.13087 -0.00586 -0.00806 3.14099 3.11890 -0.01524 0.00401 3.13814 3.14071 -0.00834 3.12592 0.01344 0.03103 -3.08145 -3.12857 0.02386 -0.03210 3.12033 -0.00912 -3.13759 3.10367 -0.02480 0.01115 -3.13022 -3.14138 0.00044 -0.01299 3.14051 3.11539 -0.01429 0.01198 -3.14153 -3.12984 -0.00016 0.25842 2.28473 -1.89068 0.91018 -1.13995 3.02591 -3.11619 -1.02782 1.07997 1.03538 3.12375 -1.05165 -1.06258 1.02579 3.13358 3.13221 -1.06120 1.04584 -1.04897 1.04080 -3.13534 1.04362 3.13339 -1.04275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001780 0.000387 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.193409e-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 3 3 4 4 5 5 6 6 7 7 9 9 11 15 15 16 16 17 17 18 18 20 20 22 26 27 28 28 28 31 31 31 35 35 35 38 38 38 2 26 27 3 4 15 5 6 7 8 9 10 11 12 11 13 14 16 17 18 19 20 21 22 23 22 24 25 28 35 29 30 31 32 33 34 36 37 38 39 40 41 1.6014 1.6118 1.6243 1.3787 1.4689 1.4506 1.4109 1.4109 1.392 1.0916 1.3913 1.0921 1.3963 1.0928 1.3963 1.0928 1.0924 1.4178 1.4183 1.3898 1.0909 1.3893 1.0916 1.3984 1.093 1.3979 1.0931 1.0923 1.4419 1.4322 1.1017 1.0996 1.5098 1.1006 1.1001 1.1002 1.1034 1.1021 1.5091 1.1001 1.1001 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 26 1 2 2 4 3 3 5 4 4 7 4 4 9 5 5 11 6 6 11 7 7 9 3 3 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 26 26 26 29 29 30 28 28 28 32 32 33 27 27 27 36 36 37 35 35 35 39 39 40 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 27 28 28 28 28 28 28 31 31 31 31 31 31 35 35 35 35 35 35 38 38 38 38 38 38 26 27 27 3 4 15 15 5 6 6 7 8 8 9 10 10 11 12 12 11 13 13 9 14 14 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 28 35 29 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 115.9673 106.4091 101.3336 131.2219 119.3932 116.3057 124.2058 121.8765 120.3504 117.7129 120.9484 119.7473 119.2709 121.1032 119.2515 119.6356 120.5394 119.4081 120.0473 120.4176 119.5172 120.0646 119.2707 120.3503 120.3776 123.0401 119.8125 117.0935 121.1007 119.9786 118.9001 121.3623 118.8689 119.7659 120.8258 119.2293 119.9406 120.588 119.4244 119.9877 119.0002 120.4752 120.521 122.5965 121.1517 109.7396 106.2376 110.2691 107.645 111.4452 111.3373 109.7348 110.7387 111.0004 108.4191 108.2241 108.647 109.6522 108.7805 108.3951 107.6341 110.9203 111.4282 109.6133 110.9181 110.7995 108.4551 108.3592 108.6242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 27 2 27 2 26 1 1 2 2 15 15 2 2 4 4 3 3 6 6 3 3 5 5 4 4 8 8 4 4 10 10 5 5 12 12 6 6 13 13 3 3 17 17 3 3 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 1 1 1 1 1 26 26 26 29 29 29 30 30 30 27 27 27 36 36 36 37 37 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 26 26 26 27 27 27 28 28 28 28 28 28 28 28 28 35 35 35 35 35 35 35 35 2 2 26 26 27 27 3 3 4 4 4 4 15 15 15 15 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 28 28 28 35 35 35 31 31 31 31 31 31 31 31 31 38 38 38 38 38 38 38 38 3 3 28 28 35 35 4 15 5 6 5 6 16 17 16 17 7 8 7 8 9 10 9 10 11 12 11 12 11 13 11 13 9 14 9 14 7 14 7 14 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 29 30 31 36 37 38 32 33 34 32 33 34 32 33 34 39 40 41 39 40 41 39 40 61.1118 172.9072 48.4997 -66.2137 44.2989 165.937 50.6061 -132.7933 -145.699 31.4145 37.9861 -144.9004 -160.8268 16.4248 15.5917 -167.1567 177.9805 0.1015 0.7941 -177.0849 -178.2593 2.8815 -1.028 -179.8872 -0.0623 -179.2289 177.8267 -1.3399 0.5306 -179.1906 179.3854 -0.3358 -0.4618 179.9643 178.6995 -0.8744 0.2297 179.8035 179.9494 -0.4768 179.0995 0.7677 1.7781 -176.5537 -179.2515 1.3694 -1.8394 178.7816 -0.5227 -179.7701 177.8268 -1.4206 0.639 -179.3487 -179.9874 0.0248 -0.7439 179.9386 178.4982 -0.8194 0.686 -179.9968 -179.3263 -0.0091 14.8203 130.9196 -108.3135 52.193 -65.2714 173.4135 -178.5445 -58.8898 61.8782 59.3226 178.9772 -60.2548 -60.8811 58.7735 179.5416 179.4676 -60.7983 59.9267 -60.0975 59.6366 -179.6383 59.7984 179.5325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 -0.0300438463 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.601406 0.000000 2.715717 1.378689 0.000000 3.329473 2.458888 1.468850 0.000000 4.442554 3.689440 2.517366 1.410933 0.000000 3.452350 2.932511 2.498502 1.410910 2.415143 0.000000 5.385198 4.841317 3.792324 2.438942 1.391997 2.783521 0.000000 4.830053 4.001215 2.744652 2.170440 1.091627 3.410039 2.148309 0.000000 4.607086 4.295043 3.780425 2.440157 2.786444 1.391274 2.409584 3.877457 0.000000 3.085098 2.657310 2.705684 2.165463 3.407659 1.092106 3.875585 4.318091 2.151973 0.000000 5.465638 5.096213 4.295425 2.827114 2.421292 2.419213 1.396322 3.403874 1.396345 3.405500 0.000000 6.310594 5.782057 4.666137 3.423323 2.150781 3.876207 1.092832 2.462447 3.402877 4.968299 2.161510 0.000000 5.100205 4.953271 4.648922 3.424801 3.879259 2.151312 3.403085 4.970280 1.092842 2.469733 2.161723 4.310339 0.000000 6.435983 6.160803 5.387797 3.919531 3.411567 3.410048 2.164390 4.303696 2.164700 4.307175 1.092417 2.495546 2.496279 0.000000 3.838843 2.403638 1.450570 2.580167 3.128310 3.780875 4.494870 2.884854 4.969764 4.031808 5.268544 5.169919 5.893882 6.339546 0.000000 5.154257 3.708107 2.521338 3.066841 3.133599 4.292033 4.351495 2.706630 5.244508 4.741483 5.277574 4.835537 6.215702 6.265493 1.417843 0.000000 4.054594 2.789049 2.482256 3.846340 4.445439 4.961169 5.833076 4.083014 6.233965 5.022313 6.610788 6.472462 7.108396 7.691060 1.418346 2.419457 0.000000 6.278339 4.829014 3.788674 4.451774 4.398815 5.677282 5.554380 3.783526 6.609312 6.086241 6.564989 5.878928 7.576929 7.507842 2.444939 1.389843 2.782945 0.000000 5.475782 4.087151 2.767174 2.760746 2.580127 3.871376 3.587890 2.324348 4.601059 4.478763 4.492268 4.039156 5.573684 5.413697 2.178551 1.090906 3.417002 2.141784 0.000000 5.416935 4.169620 3.764523 5.019489 5.409171 6.197443 6.773800 4.861008 7.416358 6.307566 7.673980 7.280124 8.322511 8.728497 2.448046 2.788461 1.389295 2.409320 3.878568 0.000000 3.419050 2.435610 2.683781 4.134611 4.920233 5.089174 6.290536 4.677436 6.423577 4.985192 6.945750 7.005715 7.219661 8.035026 2.167527 3.410795 1.091557 3.874482 4.325108 2.151137 0.000000 6.403260 5.030115 4.288857 5.278084 5.402040 6.512702 6.667129 4.748094 7.591729 6.775716 7.667313 7.033494 8.541802 8.660974 2.838836 2.424642 2.420882 1.398360 3.403241 1.397875 3.407246 0.000000 7.255610 5.797313 4.665976 5.097372 4.838955 6.274728 5.815950 4.201507 7.051078 6.767873 6.858521 5.994333 8.013704 7.710098 3.428401 2.147097 3.875845 1.093040 2.450913 3.402930 4.967353 2.162375 0.000000 5.882384 4.795464 4.630386 5.965800 6.411449 7.101235 7.789435 5.853578 8.364552 7.122932 8.675376 8.297834 9.243286 9.740063 3.432018 3.881527 2.148747 3.403464 4.971556 1.093092 2.468219 2.162485 4.311179 0.000000 7.443549 6.092382 5.381153 6.348500 6.396802 7.584833 7.618907 5.681983 8.636850 7.850210 8.660359 7.904274 9.589772 9.627084 3.931154 3.414338 3.411731 2.167475 4.301156 2.167524 4.309296 1.092328 2.497932 2.498967 0.000000 1.611760 2.724439 3.473276 4.072249 4.803647 4.502623 5.749310 4.931379 5.504121 4.426213 6.066748 6.490839 6.111103 6.993530 4.321784 5.610917 4.332693 6.604475 6.026268 5.564963 3.647226 6.597800 7.592382 5.912102 7.574852 0.000000 1.624273 2.583092 3.939991 4.777198 5.983161 4.777549 6.956626 6.334979 5.956200 4.135912 6.956481 7.907756 6.287380 7.909771 4.817831 6.202938 4.647417 7.174889 6.665474 5.889270 3.758306 7.057183 8.209347 6.111294 8.021707 2.502997 0.000000 2.679700 3.282854 3.914147 4.822473 5.425711 5.538584 6.533752 5.276151 6.630185 5.506159 7.078933 7.172212 7.339231 8.048430 4.295158 5.575560 3.891089 6.311257 6.205047 4.894842 3.118040 6.033256 7.336980 5.036437 6.898562 1.441897 3.127831 0.000000 2.718692 3.004634 3.789276 4.948540 5.717133 5.669590 6.932428 5.571015 6.895308 5.500147 7.460494 7.639414 7.587072 8.484786 3.990237 5.333445 3.317013 5.969109 6.079473 4.274336 2.364736 5.538453 7.041252 4.298481 6.375253 2.089457 2.777235 1.101692 0.000000 3.418857 4.274481 4.993544 5.842945 6.416683 6.468444 7.452417 6.268055 7.499861 6.390882 7.953287 8.056414 8.146958 8.876727 5.386176 6.658204 4.896171 7.342838 7.295065 5.800759 4.061777 6.979629 8.366766 5.801390 7.783120 2.043259 3.548158 1.099612 1.776877 0.000000 3.617384 3.784142 3.884160 4.676625 4.904502 5.677580 6.025291 4.485990 6.670725 5.915677 6.831625 6.476205 7.532582 7.780766 3.962743 4.997596 3.657521 5.606264 5.622523 4.459382 3.251261 5.382573 6.546800 4.702902 6.192563 2.422162 4.446127 1.509790 2.170127 2.167201 0.000000 4.534513 4.576619 4.656763 5.575182 5.748140 6.654599 6.913132 5.190874 7.683754 6.876226 7.807134 7.293022 8.570497 8.762321 4.436889 5.375671 3.839724 5.727591 6.125769 4.326230 3.453434 5.270068 6.653319 4.354603 5.929096 3.372440 5.138734 2.147798 2.501684 2.508988 1.100620 0.000000 4.065919 4.447099 4.450956 4.944201 4.964931 5.880160 5.900756 4.556992 6.690469 6.232385 6.708976 6.239615 7.542706 7.565987 4.690820 5.608081 4.608760 6.282873 6.085084 5.413915 4.287193 6.204140 7.141537 5.718576 7.006797 2.684142 5.043593 2.160118 3.085387 2.510481 1.100142 1.785173 0.000000 3.484601 3.225831 3.010041 3.815155 3.986876 4.960812 5.197346 3.503114 5.977465 5.291726 6.087378 5.660370 6.908630 7.073504 2.959343 3.918810 2.860439 4.582364 4.528649 3.722970 2.724878 4.508818 5.508948 4.183933 5.390251 2.711472 4.530635 2.163436 2.526453 3.084997 1.100193 1.783022 1.787383 0.000000 2.663862 3.017528 4.358882 5.225041 6.566197 5.054716 7.530082 6.997448 6.260394 4.197810 7.409528 8.548302 6.466379 8.358002 5.147704 6.451653 4.966465 7.375197 6.897250 6.125492 4.151410 7.251482 8.378183 6.328595 8.182169 3.866525 1.432178 4.400068 3.823750 4.869112 5.636294 6.255763 6.333743 5.565791 0.000000 2.868683 3.202790 4.434858 5.032114 6.415093 4.576202 7.227222 7.002066 5.663952 3.596779 6.916489 8.287805 5.717215 7.799253 5.411378 6.618728 5.497184 7.658774 6.900031 6.718673 4.826846 7.719334 8.597672 7.056334 8.693557 4.298139 2.081261 5.094747 4.660527 5.618387 6.252708 6.987365 6.853473 6.084755 1.103433 0.000000 2.951266 2.710991 3.934855 4.985980 6.321560 5.001741 7.393706 6.665322 6.305739 4.203971 7.397579 8.394837 6.620775 8.399491 4.479669 5.730944 4.195714 6.545427 6.255237 5.261526 3.452916 6.362151 7.541786 5.459921 7.256651 4.163996 2.069342 4.475506 3.721845 5.095175 5.538495 6.064807 6.362916 5.321496 1.102133 1.780191 0.000000 3.936101 4.461058 5.815011 6.723985 8.049410 6.531825 9.012447 8.444373 7.691928 5.643227 8.865701 10.023681 7.816854 9.787501 6.493936 7.814021 6.105467 8.631367 8.330983 7.129791 5.185987 8.345959 9.655739 7.137566 9.196019 4.836684 2.385935 5.186347 4.551175 5.387492 6.564806 7.051908 7.268360 6.672790 1.509124 2.164305 2.169664 0.000000 4.783669 5.076278 6.366806 7.264263 8.635491 6.992577 9.582510 9.068309 8.137513 6.029018 9.372290 10.621725 8.189700 10.280250 6.981103 8.220029 6.603412 8.989861 8.715786 7.548033 5.763097 8.706447 9.975212 7.545040 9.516565 5.830900 3.341772 6.176059 5.467102 6.435173 7.499194 7.962056 8.248998 7.518074 2.145248 2.496986 2.501968 1.100056 0.000000 4.179709 5.022920 6.393797 7.153391 8.452777 6.833692 9.313096 8.908497 7.878355 5.941940 9.068411 10.321740 7.908413 9.926501 7.222193 8.565700 6.923142 9.465316 9.019679 8.016964 5.984760 9.237787 10.491395 8.050563 10.121114 4.961881 2.660965 5.465402 5.012887 5.517113 6.915240 7.465498 7.489009 7.126895 2.161742 2.513694 3.086720 1.100090 1.785077 0.000000 4.239946 4.727007 6.060660 7.125503 8.386661 7.131136 9.448414 8.650240 8.357935 6.333312 9.446723 10.413397 8.591045 10.411416 6.554717 7.901683 5.942065 8.590175 8.539408 6.840476 4.942358 8.137115 9.646185 6.692338 8.915857 4.848335 2.652306 4.893164 4.152714 4.982345 6.277335 6.609153 7.044271 6.488506 2.160379 3.082542 2.519605 1.100253 1.784133 1.787134 0.000000 0.2962253 0.2350119 0.1692823 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 -1205.36572137823 -1205.36572138 1 2.0428 1.195091824923e+03 -6.418725071323e+03 2.217780530867e+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. 2.0428 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. 12366 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= 2.58D+02 7.40D+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= 2.44D+01 1.36D+00. 123 vectors produced by pass 2 Test12= 5.09D-14 1.00D-09 XBig12= 1.13D+00 1.93D-01. 123 vectors produced by pass 3 Test12= 5.09D-14 1.00D-09 XBig12= 2.22D-02 2.10D-02. 123 vectors produced by pass 4 Test12= 5.09D-14 1.00D-09 XBig12= 2.58D-04 1.41D-03. 123 vectors produced by pass 5 Test12= 5.09D-14 1.00D-09 XBig12= 2.95D-06 1.26D-04. 123 vectors produced by pass 6 Test12= 5.09D-14 1.00D-09 XBig12= 3.16D-08 9.37D-06. 74 vectors produced by pass 7 Test12= 5.09D-14 1.00D-09 XBig12= 2.57D-10 1.21D-06. 15 vectors produced by pass 8 Test12= 5.09D-14 1.00D-09 XBig12= 1.88D-12 9.55D-08. 3 vectors produced by pass 9 Test12= 5.09D-14 1.00D-09 XBig12= 1.56D-14 8.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 953 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 320.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.985 3.025 346.456 38.803 -91.796 271.764 255.587 6.197 258.261 22.225 -49.684 218.170 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 P N C C C C C H C H C H H H C C C C H C H C H H H O O C H H C H H H C H H C H H H 31 14 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 17 17 13 1 1 13 1 1 1 13 1 1 13 1 1 1 0.71469 0.14831 0.09437 -0.02355 0.03296 0.02612 -0.01472 -0.00163 -0.01629 -0.00165 0.02086 0.00101 0.00097 -0.00170 -0.02398 0.03493 0.03900 -0.02469 -0.00255 -0.02586 -0.00249 0.03468 0.00133 0.00132 -0.00276 0.22076 0.09899 0.01026 -0.00035 -0.00024 -0.00067 0.00084 0.00013 0.00017 -0.00006 0.00120 0.00116 0.00171 0.00033 0.00007 -0.00003 647.18374 23.95950 53.04226 -13.23589 18.52552 14.68310 -8.27483 -3.64178 -9.15472 -3.69368 11.72446 2.25051 2.17284 -3.80997 -13.47771 19.63348 21.92195 -13.87985 -5.69522 -14.53839 -5.56823 19.49153 2.98080 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0430 28.2705 36.1968 51.2963 55.2901 59.3968 71.9600 86.9660 94.6234 117.8093 131.9386 148.7200 191.7667 222.8537 241.0108 261.9985 277.6445 282.0135 306.5439 319.6370 348.7926 413.2378 421.5277 424.8205 431.8408 451.1469 466.2771 492.9515 545.8484 594.0795 632.2987 632.5828 636.7113 698.3011 714.5606 722.9771 758.5862 781.9133 793.6309 798.5701 818.6423 824.6277 861.5667 870.6071 895.0508 934.1468 942.4079 953.3435 969.8158 985.0376 1000.1267 1010.8404 1014.8916 1019.2564 1030.9360 1036.9616 1055.2101 1058.7588 1068.7969 1105.9729 1107.2896 1111.5393 1117.5684 1129.0065 1161.4342 1165.8039 1174.3764 1177.3687 1179.0033 1184.7332 1202.2114 1307.6201 1308.3360 1313.0982 1322.1995 1334.9239 1359.8355 1363.0593 1380.9090 1381.9974 1418.4203 1423.9444 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