Gaussian 09 GINC-KIMIK6013 EGARCIA opt freq EM64L-G09RevD.01 4-Oct-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FOpt #p opt=(maxstep=17,modredundant) B3LYP genecp SCRF=(PCM,Solvent=Dichloromethane) EmpiricalDispersion=GD3 nosymm scf(xqc,maxcyc=512) 492.17571099999986 1 1 AuxInfo=1/0/N:15,19,48,44,46,4,37,42,43,39,3,12,8,9,7,14,41,1,2;24,28,32,23;36/E:(1,2)(4,5)(8,9);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,16.3,17.3,18.3,19.3;;/rA:51nC3C3C3C3HHC3C2CHHC3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s7s23;s3s4;s37;s1s4;s39;s8;s41;s41;s42;s42;s43;s43;s44s46;s44;s46;s48;/rC:2.0699,-2.7715,.3122;.8612,-2.2531,-.1995;-.1094,-3.1385,-.6997;1.3025,-5.0255,-.1744;-1.0364,-2.7386,-1.1014;1.4786,-6.0973,-.1595;.6386,-.7996,-.1847;1.4677,.1983,-.1619;3.1148,-1.8167,.8303;2.7926,-1.4015,1.7941;4.0521,-2.3544,1.0167;3.376,-.697,-.1631;3.3249,-.9928,-1.2119;4.1626,.3992,.1176;4.539,.7967,1.511;4.5532,1.8863,1.6216;5.563,.4469,1.7096;3.8889,.3649,2.2742;4.7169,1.2475,-.984;5.8132,1.1642,-.9751;4.4913,2.3084,-.8207;4.3565,.9451,-1.9704;-3.6144,.5325,.1909;-4.0058,1.3173,1.8026;-5.0674,1.5817,1.8459;-3.4,2.2196,1.9244;-3.7697,.6222,2.613;-4.181,1.7375,-1.0718;-5.2336,1.9899,-.9067;-4.0621,1.3039,-2.0687;-3.5745,2.6453,-1.0075;-4.7753,-.8813,.054;-4.5459,-1.6175,.8295;-4.6591,-1.3532,-.9257;-5.8075,-.5361,.1726;-1.3827,-.0909,-.0273;.1108,-4.5146,-.6942;-.6463,-5.1845,-1.0913;2.2738,-4.1533,.3217;3.2045,-4.5493,.7202;1.5702,1.7346,-.1875;1.6088,2.4109,-1.4071;1.6245,2.4501,1.0087;1.7022,3.8023,-1.4306;1.5667,1.8466,-2.35;1.717,3.842,.9854;1.594,1.9172,1.9701;1.756,4.5181,-.2339;1.7332,4.3354,-2.3919;1.7594,4.4058,1.9287;1.8297,5.6152,-.2527;/R:/0/N:15,19,24,28,32,48,44,46,4,37,42,43,39,3,12,9,8,14,41,1,2,7,36,23/E:(1,2)(3,4,5)(7,8)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,21.3,22.3,23.2,24.4 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-157857.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB chk=Ph-TS1-3-6endo.chk #p opt=(maxstep=17,modredundant) B3LYP genecp SCRF=(PCM,Solvent=Dichlo 1/8=17,14=-1,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/8=17,14=-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=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/8=17,14=-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 opt freq B F 8 12 B F 8 14 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 12 12 12 12 1 1 12 12 12 1 1 12 1 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 1 1 0 1 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 0 0 0 0 1 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 2 2 3 3 4 4 4 7 7 8 8 8 9 9 9 12 12 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 41 41 42 42 43 43 44 44 46 46 48 2 9 39 3 7 5 37 6 37 39 8 36 12 14 41 10 11 12 13 14 15 19 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 42 43 44 45 46 47 48 49 48 50 51 1.4112 1.5073 1.3968 1.4058 1.4705 1.0865 1.3936 1.0862 1.397 1.3966 1.2975 2.1477 2.1079 2.7168 1.54 1.0977 1.0965 1.5196 1.0908 1.3781 1.497 1.4968 1.0953 1.1002 1.0916 1.0995 1.0968 1.0928 1.8349 1.835 1.8345 2.3274 1.0949 1.0936 1.0935 1.095 1.0936 1.0936 1.0936 1.0936 1.0949 1.0861 1.0871 1.3952 1.3948 1.3947 1.0997 1.3951 1.0996 1.3954 1.0997 1.3948 1.0998 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 9 1 1 3 2 2 5 6 6 37 2 2 8 7 1 1 1 10 10 11 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 3 3 4 1 1 4 8 8 42 41 41 44 41 41 46 42 42 48 43 43 48 44 44 46 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 9 9 9 9 9 9 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 37 37 37 39 39 39 41 41 41 42 42 42 43 43 43 44 44 44 46 46 46 48 48 48 9 39 39 3 7 7 5 37 37 37 39 39 8 36 36 41 10 11 12 11 12 12 13 14 14 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 4 38 38 4 40 40 42 43 43 44 45 45 46 47 47 48 49 49 48 50 50 46 51 51 119.0585 119.3964 121.5445 119.2788 119.28 121.438 119.265 120.7577 119.9754 120.2852 119.909 119.8049 131.5768 117.9934 110.2582 144.0486 109.7499 109.896 111.1733 106.6899 110.2261 108.9997 114.8799 123.44 115.9924 122.9777 120.8116 116.1966 111.1824 108.524 113.3296 106.6179 109.3003 107.6009 108.6876 111.2476 112.6684 106.0849 108.3719 109.5223 104.9322 105.0798 113.6687 105.032 114.0452 113.1659 110.174 109.4227 109.4528 109.4777 109.4873 108.8042 110.1519 109.4711 109.4743 109.4715 109.4392 108.8109 109.46 109.3961 110.2167 108.8187 109.4625 109.4643 119.828 119.833 120.3387 120.9284 119.1983 119.8731 119.9972 120.0043 119.9985 120.0086 119.9808 120.0105 120.0 120.008 119.992 119.9942 120.0128 119.993 120.0047 119.984 120.0113 119.994 119.9811 120.0249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A89 A90 7 7 36 36 23 23 46 46 -1 -2 183.3117 estimate D2E/DX2|estimate D2E/DX2 182.152 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 39 39 6 6 37 37 2 36 2 2 2 8 8 8 7 7 1 1 10 10 11 11 9 9 13 13 12 12 12 19 19 19 12 12 12 15 15 15 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36 36 8 8 43 43 8 8 42 42 41 41 45 45 41 41 47 47 42 42 49 49 43 43 50 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 41 41 41 41 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 46 46 46 46 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 23 23 23 23 23 23 41 41 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 42 42 42 42 43 43 43 43 44 44 44 44 46 46 46 46 48 48 48 48 48 48 48 48 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 36 8 36 4 38 4 38 3 38 3 38 1 40 1 40 41 41 24 28 32 24 28 32 42 43 13 14 13 14 13 14 15 19 15 19 16 17 18 16 17 18 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 44 45 44 45 46 47 46 47 48 49 48 49 48 50 48 50 46 51 46 51 44 51 44 51 179.1897 -1.4532 -0.5168 178.8404 73.3186 -169.6518 -48.8895 -106.9815 10.0481 130.8104 0.3677 -179.7619 -179.3312 0.5392 -179.4882 0.0119 1.169 -179.3309 24.0881 -150.626 -156.5691 28.7168 0.6491 -179.5444 -179.8543 -0.0479 179.5334 -0.272 -0.7995 179.3951 179.9609 0.0914 0.2926 -179.5769 177.1118 -7.8626 110.4007 -128.0367 -8.2373 -64.8266 56.736 176.5354 -86.6591 93.3356 -35.738 171.9889 -157.6696 50.0573 85.5505 -66.7226 -16.9444 161.6363 -168.9378 9.643 -142.744 100.2996 -19.1598 38.6145 -78.3419 162.1986 -115.2021 128.3534 4.9204 63.4711 -52.9735 -176.4065 55.0452 -65.3672 175.4884 -55.433 -175.8454 65.0102 -179.6927 59.8949 -59.2495 -54.6458 -175.0674 65.7378 55.8667 -64.5548 176.2504 -179.6715 59.907 -59.2878 -65.5428 175.3068 54.9012 -175.9493 64.9003 -55.5053 59.0348 -60.1157 179.4787 -179.9729 -0.052 0.0323 179.9532 -179.9798 -0.0056 0.0149 179.9892 -0.0568 179.9619 -179.9777 0.041 -0.0376 179.975 179.9881 0.0007 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9563 -179.9995 0.031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 1.70e-01 1.00e-07 1.00e-06 271 306 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 34 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00240 0.00289 0.00433 0.00662 0.00699 0.00718 0.00942 0.01181 0.01437 0.01558 0.01734 0.01818 0.02071 0.02094 0.02111 0.02133 0.02138 0.02139 0.02148 0.02154 0.02156 0.02159 0.02162 0.02182 0.02212 0.02233 0.02333 0.02525 0.02894 0.04025 0.04064 0.04160 0.05916 0.05925 0.05933 0.05998 0.06035 0.06041 0.06140 0.06626 0.06798 0.06879 0.07365 0.07523 0.07730 0.08213 0.08999 0.09835 0.09950 0.11881 0.13999 0.14145 0.14970 0.15303 0.15640 0.15817 0.15919 0.15933 0.15985 0.15994 0.15999 0.16000 0.16000 0.16000 0.16002 0.16003 0.16006 0.16008 0.16011 0.16031 0.16058 0.16095 0.16160 0.16202 0.16227 0.16340 0.16767 0.16848 0.18904 0.19373 0.21153 0.22000 0.22027 0.22109 0.22444 0.22785 0.23555 0.23594 0.23604 0.23847 0.24337 0.24786 0.24949 0.25715 0.29725 0.30104 0.31370 0.31968 0.33215 0.33331 0.33611 0.33677 0.33708 0.33715 0.33727 0.33783 0.34032 0.34083 0.34115 0.34193 0.34245 0.34254 0.34260 0.34368 0.34398 0.34403 0.34409 0.34412 0.34444 0.34511 0.34536 0.34751 0.35146 0.35218 0.35256 0.35271 0.35425 0.36398 0.38252 0.40223 0.41686 0.42279 0.44359 0.45233 0.45652 0.46176 0.46235 0.46525 0.46653 0.47719 0.49624 0.51079 0.66418 0.72039 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 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A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.66858 2.84992 2.63923 2.65614 2.76913 2.05336 2.63276 2.05264 2.64066 2.63928 2.45780 4.04888 3.98331 5.13395 2.74182 2.07407 2.07192 2.87061 2.06052 2.60334 2.82421 2.82684 2.07651 2.07414 2.06073 2.07612 2.07380 2.06456 3.46775 3.46741 3.46679 4.39678 2.06924 2.06680 2.06654 2.06901 2.06644 2.06659 2.06643 2.06671 2.06895 2.05232 2.05447 2.65907 2.66099 2.63484 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0.87915 1.51401 -1.16161 -0.30763 2.87872 -2.97890 0.20744 -2.03455 2.22120 0.09017 1.06422 -0.96321 -3.09424 -2.07752 2.16263 0.03216 1.10542 -0.93762 -3.06809 0.96283 -1.13799 3.06531 -0.96480 -3.06562 1.13768 3.13318 1.03236 -1.04752 -0.95202 -3.05492 1.15019 0.97512 -1.12778 3.07733 -3.12662 1.05367 -1.02441 -1.14613 3.05766 0.95561 -3.07133 1.13246 -0.96959 1.03685 -1.04255 3.13859 3.09421 -0.03782 -0.01139 3.13975 -3.09798 0.02819 0.00767 3.13383 0.00935 -3.13342 3.14126 -0.00151 -0.00190 3.13480 -3.12784 0.00885 -0.00352 3.13850 3.13925 -0.00191 -0.00022 3.14095 -3.13689 0.00427 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000915 0.000227 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.227919e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 2 2 3 3 4 4 4 7 7 8 8 8 9 9 9 12 12 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 41 41 42 42 43 43 44 44 46 46 48 2 9 39 3 7 5 37 6 37 39 8 36 12 14 41 10 11 12 13 14 15 19 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 42 43 44 45 46 47 48 49 48 50 51 1.4122 1.5081 1.3966 1.4056 1.4654 1.0866 1.3932 1.0862 1.3974 1.3966 1.3006 2.1426 2.1079 2.7168 1.4509 1.0976 1.0964 1.5191 1.0904 1.3776 1.4945 1.4959 1.0988 1.0976 1.0905 1.0986 1.0974 1.0925 1.8351 1.8349 1.8345 2.3267 1.095 1.0937 1.0936 1.0949 1.0935 1.0936 1.0935 1.0937 1.0948 1.086 1.0872 1.4071 1.4081 1.3943 1.0854 1.3943 1.0855 1.3986 1.0858 1.3988 1.0859 1.086 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0038|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 9 1 1 3 2 2 5 6 6 37 2 2 8 7 1 1 1 10 10 11 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 3 3 4 1 1 4 8 8 42 41 41 44 41 41 46 42 42 48 43 43 48 44 44 46 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 9 9 9 9 9 9 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 37 37 37 39 39 39 41 41 41 42 42 42 43 43 43 44 44 44 46 46 46 48 48 48 9 39 39 3 7 7 5 37 37 37 39 39 8 36 36 41 10 11 12 11 12 12 13 14 14 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 4 38 38 4 40 40 42 43 43 44 45 45 46 47 47 48 49 49 48 50 50 46 51 51 119.1657 119.2901 121.5442 119.4129 119.268 121.311 119.1297 120.7028 120.1668 120.2294 119.8676 119.9025 131.866 121.8074 106.293 142.3722 109.6372 109.7389 111.2968 106.7874 110.1238 109.1497 114.8311 124.0736 115.8691 123.6952 120.4813 115.7778 109.2166 109.6123 113.9421 106.3642 108.6876 108.7395 109.2878 110.5473 112.5915 106.6241 108.683 108.914 104.8574 105.0129 113.7226 105.0515 113.3395 113.9241 110.1574 109.4116 109.4767 109.4554 109.4999 108.818 110.2199 109.433 109.3549 109.5095 109.5182 108.7821 109.4258 109.4509 110.2191 108.7999 109.4604 109.462 119.7836 119.8905 120.3255 120.9037 119.2158 119.8804 120.2469 120.1408 119.5801 120.0359 119.3366 120.6252 120.0214 119.2858 120.6869 120.1254 119.7194 120.1551 120.1131 119.7299 120.1565 120.1213 119.9474 119.9313 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A89 7 36 23 46 -1 181.0925 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 39 39 6 6 37 37 2 36 2 2 2 8 8 8 7 7 1 1 10 10 11 11 9 9 13 13 12 12 12 19 19 19 12 12 12 15 15 15 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36 36 8 8 43 43 8 8 42 42 41 41 45 45 41 41 47 47 42 42 49 49 43 43 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 41 41 41 41 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 46 46 46 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 23 23 23 23 23 23 41 41 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 42 42 42 42 43 43 43 43 44 44 44 44 46 46 46 46 48 48 48 48 48 48 48 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 36 8 36 4 38 4 38 3 38 3 38 1 40 1 40 41 41 24 28 32 24 28 32 42 43 13 14 13 14 13 14 15 19 15 19 16 17 18 16 17 18 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 44 45 44 45 46 47 46 47 48 49 48 49 48 50 48 50 46 51 46 51 44 51 44 179.6796 -1.3456 -0.3177 178.6571 73.5726 -169.4376 -48.5115 -106.4302 10.5596 131.4858 0.3395 -179.8054 -179.6578 0.1973 -179.8908 -0.2003 1.156 -179.1535 21.9233 -155.659 -159.1221 23.2957 0.6997 -179.5388 -179.6129 0.1486 179.564 -0.1965 -0.6772 179.5623 179.9179 0.0638 0.1583 -179.6959 -176.6183 1.2412 112.0889 -127.834 -7.8588 -65.9062 54.1709 174.146 -90.7692 87.157 -34.5222 172.176 -156.324 50.3742 86.7488 -66.5531 -17.6245 164.9415 -170.6777 11.8883 -116.5641 127.2717 5.1732 60.9802 -55.1839 -177.2824 -119.0452 123.8983 1.832 63.3255 -53.731 -175.7973 55.1714 -65.196 175.6351 -55.2737 -175.6412 65.1899 179.5243 59.1568 -60.0121 -54.542 -175.0289 65.9061 55.8753 -64.6116 176.3234 -179.1378 60.3753 -58.6897 -65.6654 175.1947 54.7557 -175.9709 64.8892 -55.5498 59.4102 -59.7297 179.8313 177.2856 -2.1677 -0.6523 179.8945 -177.5014 1.614 0.4387 179.5541 0.5356 -179.5323 179.9817 -0.0861 -0.1083 179.6111 -179.2111 0.5082 -0.2023 179.8221 179.8659 -0.1097 -0.0122 179.9634 -179.7303 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 2 3 4 7 8 9 12 14 15 19 24 28 32 37 39 41 42 43 44 46 48 5 6 10 11 13 16 17 18 20 21 22 25 26 27 29 30 31 33 34 35 38 40 45 47 49 50 51 23 6-31G* 36 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 15 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 79 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 13.2051000 6.6025500 426.84667900 37.00708300 0.00000000 0.00000000 P - G 2 2 10.4520200 5.2260100 261.19958000 26.96249600 0.00000000 0.00000000 D - G 2 2 7.8511000 3.9255500 124.79066600 16.30072600 0.00000000 0.00000000 F - G 2 2 4.7898200 2.3949100 30.49008900 5.17107400 0.00000000 0.00000000 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 51 51 51 1.00e+00 60 F Grimme-D3 -0.0586261438 PCM (using non-symmetric T matrix) UFF 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 0 0 0 0 0 0 0 0 0 0 492.17571099999986 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0.86753 0.87508 0.87643 0.88226 0.88513 0.88581 0.89149 0.89567 0.89811 0.90637 0.91587 0.92049 0.92441 0.92888 0.93163 0.93549 0.94096 0.94278 0.94589 0.95358 0.95704 0.97072 0.98983 0.99385 1.00853 1.01815 1.02103 1.02309 1.03019 1.03368 1.04058 1.05648 1.07642 1.08556 1.09778 1.11408 1.12061 1.13930 1.14494 1.14728 1.16476 1.18066 1.19409 1.21876 1.21917 1.22713 1.23923 1.24979 1.26094 1.27671 1.30106 1.32366 1.32597 1.35306 1.36338 1.37545 1.39131 1.39592 1.40751 1.41544 1.42471 1.42862 1.43792 1.44254 1.44701 1.45215 1.46486 1.47399 1.48159 1.48657 1.48807 1.51751 1.53537 1.56523 1.61375 1.62072 1.65266 1.67359 1.67947 1.70069 1.71991 1.74896 1.76922 1.77503 1.78120 1.78994 1.79941 1.80079 1.80250 1.81632 1.82178 1.84479 1.85507 1.86776 1.87020 1.87361 1.88844 1.89756 1.89864 1.91521 1.92303 1.93818 1.94411 1.97075 1.98321 2.01378 2.02069 2.04100 2.04721 2.04999 2.07703 2.08122 2.09336 2.10738 2.11275 2.12495 2.13807 2.14705 2.15314 2.17575 2.19597 2.20472 2.20768 2.20911 2.21521 2.21685 2.21996 2.22918 2.23205 2.24066 2.24194 2.25493 2.25724 2.26324 2.26620 2.27982 2.29059 2.29269 2.30202 2.30403 2.32567 2.35659 2.36742 2.38569 2.41484 2.45237 2.47358 2.49800 2.51061 2.51830 2.55486 2.57357 2.58215 2.62141 2.63424 2.64020 2.65654 2.68212 2.69821 2.70622 2.72355 2.73749 2.74878 2.75197 2.77829 2.78992 2.79629 2.86688 2.87520 2.96019 3.03151 3.04167 3.09036 3.17832 3.39403 3.42029 43.63248 43.70123 43.90045 87.89677 0.0711 3.3585 0.9734 3.4975 -77.1412 -131.1448 -154.4733 0.4010 2.2413 0.3197 43.7786 -10.2250 -33.5536 0.4010 2.2413 0.3197 -212.0945 3.3668 1.9470 -25.9006 34.0781 25.5089 -57.7894 25.6366 -7.4732 -14.0578 -6162.7457 -5033.8834 -879.5058 -67.4870 36.9327 51.2657 20.7888 -2.2538 -14.7849 -2124.2157 -1364.5265 -1111.8251 -19.5796 38.3557 39.9857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 492.17571099999986 AuxInfo=1/0/N:15,19,48,44,46,4,37,42,43,39,3,12,8,9,7,14,41,1,2;24,28,32,23;36/E:(1,2)(4,5)(8,9);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,16.3,17.3,18.3,19.3;;/rA:51nC3C3C3C3HHC3C2CHHC3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s7s23;s3s4;s37;s1s4;s39;s8;s41;s41;s42;s42;s43;s43;s44s46;s44;s46;s48;/rC:2.1792,-2.8379,.3366;.9287,-2.3606,-.1136;-.0485,-3.2779,-.5369;1.441,-5.118,-.0643;-1.0084,-2.9056,-.8841;1.645,-6.1846,-.0414;.6682,-.9186,-.1085;1.467,.1078,-.1116;3.2263,-1.8483,.7827;2.9481,-1.4322,1.7594;4.186,-2.3607,.9184;3.3971,-.7308,-.232;3.2716,-1.0335,-1.272;4.1674,.3917,-.0215;4.6198,.8456,1.3287;4.178,1.8278,1.5468;5.7078,.9902,1.3233;4.3615,.1593,2.1358;4.5555,1.2716,-1.1674;5.6505,1.2945,-1.2526;4.233,2.3047,-.9861;4.1375,.9317,-2.1178;-3.5009,.6778,.0959;-3.888,1.5411,1.6682;-4.9211,1.9038,1.6551;-3.2066,2.387,1.7958;-3.7541,.8508,2.5057;-3.8923,1.8966,-1.2187;-4.9214,2.2539,-1.1092;-3.7714,1.4263,-2.1985;-3.2024,2.742,-1.1463;-4.786,-.6219,-.0615;-4.6621,-1.3549,.7405;-4.6743,-1.1299,-1.0236;-5.7842,-.1768,.0022;-1.3222,-.131,-.0161;.2067,-4.6475,-.5201;-.5552,-5.3441,-.8572;2.4178,-4.2138,.3585;3.3798,-4.58,.7084;1.4753,1.5576,-.0561;1.4307,2.3127,-1.2427;1.484,2.2175,1.1878;1.3817,3.7048,-1.1826;1.4259,1.8,-2.1994;1.4394,3.6101,1.239;1.5112,1.6302,2.1003;1.3881,4.3547,.0559;1.3397,4.2821,-2.1013;1.4399,4.1139,2.201;1.3528,5.4392,.0992;/R:/0/N:15,19,24,28,32,48,44,46,4,37,42,43,39,3,12,9,8,14,41,1,2,7,36,23/E:(1,2)(3,4,5)(7,8)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,21.3,22.3,23.2,24.4 0.2116645 0.1520892 0.0966572 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 435 435 435 436 436 MxSgAt= 51 MxSgA2= 51. 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= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 435 435 436 436 436 MxSgAt= 51 MxSgA2= 51. 1 2.79915520e-02 1.32135440e+00 3.82976746e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 6 6 6 6 1 1 6 6 6 1 1 6 1 6 6 1 1 1 6 1 1 1 15 6 1 1 1 6 1 1 1 6 1 1 1 79 6 1 6 1 6 6 6 6 1 6 1 6 1 1 1 0.000114763 0.000081708 0.000046914 0.000664731 -0.000003800 0.000340422 -0.000218557 0.000140974 -0.000115811 0.000034334 0.000162123 0.000013338 0.000043006 0.000141803 0.000087043 0.000000660 0.000020479 -0.000005657 -0.003196658 -0.000437001 -0.000241146 0.004541588 0.043246052 -0.001364454 -0.000045540 0.000459023 -0.000213776 0.000013705 0.000031264 0.000002395 -0.000039417 -0.000082669 0.000065951 0.002293544 -0.001386862 -0.000046968 -0.000093448 0.000012864 0.000136709 0.001056548 0.000968233 -0.000070322 0.000289466 0.000131165 -0.000233473 -0.000819096 -0.000268272 -0.000315755 0.000086470 -0.000260041 -0.000133322 0.000103476 0.000135727 -0.000041206 -0.000393638 -0.000151128 0.000416832 0.000140437 -0.000363827 0.000235598 -0.001402442 -0.000433337 -0.000083638 -0.000175824 0.000330421 0.000307496 0.000462216 0.000217765 0.000120033 -0.000066063 -0.000022294 -0.000034297 0.000074775 0.000028917 -0.000034834 -0.000029037 -0.000007544 -0.000075804 0.000047957 -0.000106579 0.000030857 0.000001630 0.000100184 -0.000111947 -0.000075352 -0.000196982 0.000017340 0.000073115 -0.000030240 0.000069102 0.000056268 -0.000033055 0.000138020 -0.000182558 0.000019882 0.000029927 0.000008585 0.000128029 -0.000059612 -0.000039113 -0.000036253 -0.000003595 -0.000154914 0.000074838 -0.000045514 0.002956693 0.002216921 -0.000625662 -0.000059138 0.000007922 -0.000067230 0.000012387 0.000041864 -0.000003908 0.000018580 -0.000009040 0.000131381 0.000047426 0.000059878 -0.000022516 -0.006365964 -0.046977066 0.001344351 -0.000356743 -0.004346822 -0.016209035 0.000381137 -0.002588129 0.016650467 -0.000243581 0.004640737 -0.008583728 0.000469321 0.004066509 0.008372848 0.000309091 0.004153945 0.009299373 0.000130708 0.003918906 -0.008547144 0.000957353 0.011545829 -0.000890300 -0.000356815 -0.005094061 0.007691142 -0.000571646 -0.005294328 -0.007548412 -0.000504424 -0.008954634 0.000181527 0.046977066 0.005999762 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1331.62488302537 -1331.62488369270 -0.000000667325 -1331.62488370176 -0.000000009061 -1331.62488370190 -0.000000000144 -1331.62488370226 -0.000000000357 -1331.62488370228 -0.000000000020 -1331.62488370 6 1.234998717966e+03 -7.777821950819e+03 2.848514722978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3805695384. IVT= 616236 IEndB= 616236 NGot= 5502926848 MDV= 1740700397 LenX= 1740700397 LenY= 1740504591 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 86736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT76020.400S Tue Oct 4 17:33:28 2022 Mulliken charges: 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 42 43 44 45 46 47 48 49 50 51 C C C C H H C C C H H C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H C C C C H C H C H H H 0.129685 0.088830 -0.185852 -0.127936 0.184115 0.153703 -0.133656 -0.020297 -0.369908 0.188045 0.184840 -0.227925 0.191189 0.238679 -0.524617 0.189557 0.204462 0.187088 -0.517527 0.198764 0.193246 0.183572 0.660514 -0.655528 0.206410 0.218921 0.219504 -0.655631 0.206606 0.219172 0.219432 -0.657651 0.220310 0.219325 0.206510 -0.159360 -0.153079 0.153532 -0.208537 0.149377 0.070322 -0.153996 -0.156641 -0.140978 0.173537 -0.142019 0.173790 -0.127652 0.162561 0.162261 0.160928 1.00000 -10.22196 -10.21833 -10.21417 -10.21388 -10.21282 -10.21062 -10.20913 -10.20880 -10.20853 -10.20294 -10.20289 -10.20287 -10.20153 -10.20030 -10.20015 -10.19892 -10.19867 -10.19794 -6.61232 -4.77377 -4.77377 -4.77179 -4.17533 -2.36404 -2.34318 -2.34258 -0.89299 -0.88123 -0.85742 -0.82163 -0.80103 -0.79844 -0.77929 -0.77114 -0.74119 -0.73813 -0.72485 -0.72200 -0.72188 -0.67281 -0.65232 -0.62979 -0.61584 -0.60478 -0.57958 -0.56308 -0.55448 -0.53269 -0.50765 -0.49700 -0.49451 -0.47754 -0.47627 -0.47352 -0.47151 -0.46091 -0.45694 -0.45682 -0.45425 -0.44520 -0.44301 -0.43071 -0.43056 -0.43018 -0.42396 -0.42067 -0.41610 -0.41346 -0.40165 -0.40055 -0.39354 -0.38549 -0.37949 -0.37702 -0.37477 -0.37265 -0.36982 -0.36405 -0.35636 -0.34724 -0.34526 -0.32884 -0.31757 -0.31697 -0.30364 -0.28679 -0.27695 -0.26822 -0.26527 -0.25718 -0.24539 -0.11104 -0.05364 -0.04277 -0.03417 -0.02363 -0.01926 -0.01195 -0.01141 0.02060 0.02986 0.03657 0.05049 0.05425 0.06644 0.08524 0.08759 0.08972 0.09281 0.09621 0.09919 0.10448 0.11083 0.11480 0.11670 0.12328 0.13038 0.13404 0.13857 0.14175 0.14399 0.14667 0.14739 0.15162 0.15602 0.16189 0.16558 0.16772 0.16870 0.17271 0.17382 0.18041 0.18215 0.18435 0.19270 0.19725 0.19844 0.20569 0.21018 0.21451 0.22337 0.22782 0.24074 0.24784 0.25616 0.26399 0.27416 0.27553 0.28650 0.29203 0.30872 0.31429 0.31621 0.32621 0.33033 0.34039 0.35220 0.38557 0.38779 0.39442 0.40045 0.41491 0.44059 0.45069 0.46233 0.46814 0.47741 0.48750 0.49261 0.49738 0.50604 0.51610 0.52901 0.53459 0.53855 0.53957 0.54640 0.55644 0.55843 0.56791 0.57189 0.57559 0.57959 0.59473 0.59639 0.60377 0.60451 0.60867 0.61336 0.61535 0.61780 0.62090 0.62759 0.62957 0.64114 0.65169 0.65443 0.66052 0.66891 0.67449 0.68018 0.68694 0.68886 0.70030 0.70408 0.71197 0.71357 0.71862 0.72154 0.73061 0.73775 0.75693 0.75948 0.76713 0.77536 0.78163 0.79158 0.80032 0.80716 0.81396 0.81805 0.82210 0.82651 0.82828 0.83715 0.84126 0.84768 0.85288 0.85764 0.86832 0.87147 0.87199 0.87393 0.87852 0.88654 0.88867 0.89111 0.89327 0.89581 0.89915 0.90643 0.91323 0.91962 0.92447 0.92892 0.93269 0.93774 0.94100 0.94561 0.95254 0.95588 0.96405 0.97429 0.98853 0.99844 1.00925 1.01915 1.02434 1.02941 1.03428 1.03993 1.05146 1.05895 1.07861 1.08783 1.10803 1.12396 1.13385 1.13919 1.14386 1.15131 1.17288 1.18428 1.19482 1.21462 1.22270 1.23007 1.23815 1.25281 1.26208 1.27465 1.30574 1.32644 1.33167 1.34455 1.36669 1.38143 1.39679 1.40019 1.41304 1.41633 1.42543 1.42649 1.43750 1.44232 1.44958 1.45273 1.46469 1.47791 1.48494 1.48748 1.49064 1.52788 1.53777 1.56679 1.62101 1.63240 1.65200 1.67689 1.67992 1.70219 1.73843 1.76450 1.77079 1.77840 1.78329 1.78967 1.80024 1.80362 1.81263 1.81709 1.82354 1.85029 1.86107 1.86965 1.87490 1.88320 1.89621 1.90274 1.91419 1.92037 1.92706 1.94011 1.95557 1.97714 1.98082 2.01507 2.01862 2.03713 2.04308 2.05677 2.06673 2.08190 2.09060 2.10564 2.11513 2.12625 2.13960 2.14402 2.15168 2.17745 2.19708 2.20711 2.20782 2.21044 2.21427 2.21739 2.22020 2.23006 2.23225 2.24100 2.24254 2.25199 2.25656 2.26005 2.26394 2.27971 2.28895 2.28982 2.29964 2.30369 2.32984 2.36089 2.37172 2.39322 2.42360 2.44809 2.50245 2.51394 2.51934 2.53657 2.55311 2.57548 2.58760 2.62344 2.62762 2.64028 2.66062 2.68183 2.70493 2.71312 2.72431 2.74012 2.75056 2.75699 2.78504 2.79607 2.80274 2.88058 2.88976 2.96749 3.03915 3.05768 3.11088 3.18722 3.39577 3.42229 43.63285 43.70479 43.91544 87.90533 Mulliken charges: 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 42 43 44 45 46 47 48 49 50 51 C C C C H H C C C H H C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H C C C C H C H C H H H 0.128462 0.080267 -0.187366 -0.127796 0.183709 0.153389 -0.128285 -0.016016 -0.371655 0.188611 0.185689 -0.226508 0.192707 0.235997 -0.526106 0.195238 0.197380 0.186148 -0.517719 0.196339 0.193067 0.182607 0.659960 -0.656369 0.206482 0.218946 0.219463 -0.655948 0.206441 0.219160 0.219292 -0.657897 0.220029 0.219198 0.206430 -0.167207 -0.153188 0.153140 -0.209413 0.149303 0.065478 -0.148263 -0.151891 -0.138023 0.175373 -0.139443 0.176685 -0.126579 0.163713 0.163859 0.163110 1.00000 4.45480805e-02 1.65418489e+00 2.15163152e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1132 4.2045 0.5469 4.2414 -82.0407 -130.0193 -155.0843 -2.4794 2.4381 0.3899 40.3407 -7.6379 -32.7028 -2.4794 2.4381 0.3899 -207.7511 13.6644 -8.4706 -35.2702 39.8459 11.4877 -60.1446 32.0661 -6.9380 -11.9032 -5997.4116 -5039.3733 -839.6543 139.3460 -16.4714 202.5424 7.9296 -42.3196 -23.4020 -2080.6471 -1323.3170 -1119.0280 -31.2314 29.3133 106.6125 0 -1331.6248837 6.913E-9 5.188E-4 29.9923308,-5.6785705,-24.3137603,-1.8433493,1.8126764,0.2899067 C01 [X(C22H27Au1P1)] -0.7801455 1.6450434 0.1627495 0.000002764 0.000001526 0.000001576 0.000006279 0.000002729 0.000003322 0.000004197 -0.000001743 0.000002535 0.000005940 0.000000293 0.000002845 0.000003209 -0.000002971 0.000000978 0.000007208 0.000001184 0.000003025 -0.000006715 -0.000004950 0.000004679 -0.003646870 0.001996005 0.000288688 0.000000914 0.000002438 0.000000662 0.000001135 0.000002396 0.000000400 0.000002952 0.000004034 0.000001560 0.004412788 -0.001917482 -0.000273146 0.000001162 0.000001867 0.000000789 -0.000758827 -0.000073061 -0.000023051 -0.000003765 0.000001254 0.000001583 -0.000000259 0.000004981 0.000000406 -0.000000445 0.000008013 0.000000333 -0.000001167 0.000006443 0.000000714 -0.000000880 0.000005705 0.000002242 -0.000000102 0.000003988 -0.000000397 -0.000002987 0.000003089 -0.000000146 -0.000000232 0.000003269 0.000001287 -0.000001673 -0.000004303 -0.000000860 -0.000001899 -0.000003367 -0.000002246 -0.000002127 -0.000005219 -0.000002625 -0.000002745 -0.000004217 -0.000001449 -0.000001844 -0.000004011 -0.000002084 -0.000001453 -0.000006097 -0.000002150 -0.000002189 -0.000006704 -0.000002991 -0.000000088 -0.000006234 -0.000002065 -0.000002638 -0.000004289 -0.000002136 0.000001314 -0.000006302 -0.000001117 0.000001097 -0.000006225 -0.000000924 0.000001217 -0.000005693 -0.000000716 0.000000028 -0.000006848 -0.000001249 0.000000338 0.000001535 -0.000004177 0.000005020 -0.000000279 0.000001818 0.000006119 -0.000001560 0.000002273 0.000004925 0.000002295 0.000002621 0.000005086 0.000003379 0.000002698 -0.000001929 0.000003163 0.000015108 -0.000000463 0.000000541 -0.000000546 -0.000003517 0.000002606 -0.000006276 -0.000003354 0.000001140 -0.000000677 -0.000000695 0.000000222 -0.000001766 -0.000003592 0.000001029 -0.000001477 -0.000001441 0.000003086 0.000000302 -0.000004716 0.000001272 -0.000003461 -0.000003780 -0.000000524 -0.000002250 -0.000005266 0.000001529 -0.000000995 -0.000006031 0.000001066 -0.000001465 492.17571099999986 AuxInfo=1/0/N:15,19,48,44,46,4,37,42,43,39,3,12,8,9,7,14,41,1,2;24,28,32,23;36/E:(1,2)(4,5)(8,9);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,16.3,17.3,18.3,19.3;;/rA:51nC3C3C3C3HHC3C2CHHC3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s7s23;s3s4;s37;s1s4;s39;s8;s41;s41;s42;s42;s43;s43;s44s46;s44;s46;s48;/rC:2.1792,-2.8379,.3366;.9287,-2.3606,-.1136;-.0485,-3.2779,-.5369;1.441,-5.118,-.0643;-1.0084,-2.9056,-.8841;1.645,-6.1846,-.0414;.6682,-.9186,-.1085;1.467,.1078,-.1116;3.2263,-1.8483,.7827;2.9481,-1.4322,1.7594;4.186,-2.3607,.9184;3.3971,-.7308,-.232;3.2716,-1.0335,-1.272;4.1674,.3917,-.0215;4.6198,.8456,1.3287;4.178,1.8278,1.5468;5.7078,.9902,1.3233;4.3615,.1593,2.1358;4.5555,1.2716,-1.1674;5.6505,1.2945,-1.2526;4.233,2.3047,-.9861;4.1375,.9317,-2.1178;-3.5009,.6778,.0959;-3.888,1.5411,1.6682;-4.9211,1.9038,1.6551;-3.2066,2.387,1.7958;-3.7541,.8508,2.5057;-3.8923,1.8966,-1.2187;-4.9214,2.2539,-1.1092;-3.7714,1.4263,-2.1985;-3.2024,2.742,-1.1463;-4.786,-.6219,-.0615;-4.6621,-1.3549,.7405;-4.6743,-1.1299,-1.0236;-5.7842,-.1768,.0022;-1.3222,-.131,-.0161;.2067,-4.6475,-.5201;-.5552,-5.3441,-.8572;2.4178,-4.2138,.3585;3.3798,-4.58,.7084;1.4753,1.5576,-.0561;1.4307,2.3127,-1.2427;1.484,2.2175,1.1878;1.3817,3.7048,-1.1826;1.4259,1.8,-2.1994;1.4394,3.6101,1.239;1.5112,1.6302,2.1003;1.3881,4.3547,.0559;1.3397,4.2821,-2.1013;1.4399,4.1139,2.201;1.3528,5.4392,.0992;/R:/0/N:15,19,24,28,32,48,44,46,4,37,42,43,39,3,12,9,8,14,41,1,2,7,36,23/E:(1,2)(3,4,5)(7,8)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,21.3,22.3,23.2,24.4 Gaussian 09 GINC-KIMIK6013 EGARCIA opt freq EM64L-G09RevD.01 4-Oct-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FTS #p opt=(ts,noeigentest,calcfc,modredundant,maxstep=9) freq=noraman geom=checkpoint guess=read SCRF=(PCM,Solvent=Dichloromethane) B3LYPgenecp EmpiricalDispersion=GD3 nosymm scf(xqc,maxcyc=512) gfinput gfprint 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 492.17571099999986 AuxInfo=1/0/N:15,19,48,44,46,4,37,42,43,39,3,12,8,9,7,14,41,1,2;24,28,32,23;36/E:(1,2)(4,5)(8,9);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,16.3,17.3,18.3,19.3;;/rA:51nC3C3C3C3HHC3C2CHHC3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s7s23;s3s4;s37;s1s4;s39;s8;s41;s41;s42;s42;s43;s43;s44s46;s44;s46;s48;/rC:2.1792,-2.8379,.3366;.9287,-2.3606,-.1136;-.0485,-3.2779,-.5369;1.441,-5.118,-.0643;-1.0084,-2.9056,-.8841;1.645,-6.1846,-.0414;.6682,-.9186,-.1085;1.467,.1078,-.1116;3.2263,-1.8483,.7827;2.9481,-1.4322,1.7594;4.186,-2.3607,.9184;3.3971,-.7308,-.232;3.2716,-1.0335,-1.272;4.1674,.3917,-.0215;4.6198,.8456,1.3287;4.178,1.8278,1.5468;5.7078,.9902,1.3233;4.3615,.1593,2.1358;4.5555,1.2716,-1.1674;5.6505,1.2945,-1.2526;4.233,2.3047,-.9861;4.1375,.9317,-2.1178;-3.5009,.6778,.0959;-3.888,1.5411,1.6682;-4.9211,1.9038,1.6551;-3.2066,2.387,1.7958;-3.7541,.8508,2.5057;-3.8923,1.8966,-1.2187;-4.9214,2.2539,-1.1092;-3.7714,1.4263,-2.1985;-3.2024,2.742,-1.1463;-4.786,-.6219,-.0615;-4.6621,-1.3549,.7405;-4.6743,-1.1299,-1.0236;-5.7842,-.1768,.0022;-1.3222,-.131,-.0161;.2067,-4.6475,-.5201;-.5552,-5.3441,-.8572;2.4178,-4.2138,.3585;3.3798,-4.58,.7084;1.4753,1.5576,-.0561;1.4307,2.3127,-1.2427;1.484,2.2175,1.1878;1.3817,3.7048,-1.1826;1.4259,1.8,-2.1994;1.4394,3.6101,1.239;1.5112,1.6302,2.1003;1.3881,4.3547,.0559;1.3397,4.2821,-2.1013;1.4399,4.1139,2.201;1.3528,5.4392,.0992;/R:/0/N:15,19,24,28,32,48,44,46,4,37,42,43,39,3,12,9,8,14,41,1,2,7,36,23/E:(1,2)(3,4,5)(7,8)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,21.3,22.3,23.2,24.4 nproc=20 Mem=41GB chk=Ph-TS1-3-6endo.chk #p opt=(ts,noeigentest,calcfc,modredundant,maxstep=9) freq=noraman geo 1/5=1,8=9,10=4,11=1,14=-1,18=120,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,24=110,25=1,30=1,70=2201,71=2,72=9,74=-5,116=-2,124=31,140=1/1,2,3 4/5=1/1 5/5=2,7=512,8=3,13=1,38=6,53=9/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,8=9,10=4,11=1,14=-1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/5=1,8=9,11=1,14=-1,18=20,26=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 opt freq Redundant internal coordinates found in file. B A 8 12 B A 8 14 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 12 12 12 12 1 1 12 12 12 1 1 12 1 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 1 1 0 1 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 0 0 0 0 1 0 1 0 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -12.9400000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -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 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 2 2 3 3 4 4 4 7 7 8 8 8 9 9 9 12 12 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 41 41 42 42 43 43 44 44 46 46 48 2 9 39 3 7 5 37 6 37 39 8 36 12 14 41 10 11 12 13 14 15 19 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 42 43 44 45 46 47 48 49 48 50 51 1.4122 1.5081 1.3966 1.4056 1.4654 1.0866 1.3932 1.0862 1.3974 1.3966 1.3006 2.1426 2.1079 2.7168 1.4509 1.0976 1.0964 1.5191 1.0904 1.3776 1.4945 1.4959 1.0988 1.0976 1.0905 1.0986 1.0974 1.0925 1.8351 1.8349 1.8345 2.3267 1.095 1.0937 1.0936 1.0949 1.0935 1.0936 1.0935 1.0937 1.0948 1.086 1.0872 1.4071 1.4081 1.3943 1.0854 1.3943 1.0855 1.3986 1.0858 1.3988 1.0859 1.086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 9 1 1 3 2 2 5 6 6 37 2 2 8 7 1 1 1 10 10 11 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 3 3 4 1 1 4 8 8 42 41 41 44 41 41 46 42 42 48 43 43 48 44 44 46 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 9 9 9 9 9 9 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 37 37 37 39 39 39 41 41 41 42 42 42 43 43 43 44 44 44 46 46 46 48 48 48 9 39 39 3 7 7 5 37 37 37 39 39 8 36 36 41 10 11 12 11 12 12 13 14 14 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 4 38 38 4 40 40 42 43 43 44 45 45 46 47 47 48 49 49 48 50 50 46 51 51 119.1657 119.2901 121.5442 119.4129 119.268 121.311 119.1297 120.7028 120.1668 120.2294 119.8676 119.9025 131.866 121.8074 106.293 142.3722 109.6372 109.7389 111.2968 106.7874 110.1238 109.1497 114.8311 124.0736 115.8691 123.6952 120.4813 115.7778 109.2166 109.6123 113.9421 106.3642 108.6876 108.7395 109.2878 110.5473 112.5915 106.6241 108.683 108.914 104.8574 105.0129 113.7226 105.0515 113.3395 113.9241 110.1574 109.4116 109.4767 109.4554 109.4999 108.818 110.2199 109.433 109.3549 109.5095 109.5182 108.7821 109.4258 109.4509 110.2191 108.7999 109.4604 109.462 119.7836 119.8905 120.3255 120.9037 119.2158 119.8804 120.2469 120.1408 119.5801 120.0359 119.3366 120.6252 120.0214 119.2858 120.6869 120.1254 119.7194 120.1551 120.1131 119.7299 120.1565 120.1213 119.9474 119.9313 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A89 A90 7 7 36 36 23 23 46 46 -1 -2 181.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.638 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 39 39 6 6 37 37 2 36 2 2 2 8 8 8 7 7 1 1 10 10 11 11 9 9 13 13 12 12 12 19 19 19 12 12 12 15 15 15 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36 36 8 8 43 43 8 8 42 42 41 41 45 45 41 41 47 47 42 42 49 49 43 43 50 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 41 41 41 41 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 46 46 46 46 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 23 23 23 23 23 23 41 41 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 42 42 42 42 43 43 43 43 44 44 44 44 46 46 46 46 48 48 48 48 48 48 48 48 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 36 8 36 4 38 4 38 3 38 3 38 1 40 1 40 41 41 24 28 32 24 28 32 42 43 13 14 13 14 13 14 15 19 15 19 16 17 18 16 17 18 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 44 45 44 45 46 47 46 47 48 49 48 49 48 50 48 50 46 51 46 51 44 51 44 51 179.6796 -1.3456 -0.3177 178.6571 73.5726 -169.4376 -48.5115 -106.4302 10.5596 131.4858 0.3395 -179.8054 -179.6578 0.1973 -179.8908 -0.2003 1.156 -179.1535 21.9233 -155.659 -159.1221 23.2957 0.6997 -179.5388 -179.6129 0.1486 179.564 -0.1965 -0.6772 179.5623 179.9179 0.0638 0.1583 -179.6959 -176.6183 1.2412 112.0889 -127.834 -7.8588 -65.9062 54.1709 174.146 -90.7692 87.157 -34.5222 172.176 -156.324 50.3742 86.7488 -66.5531 -17.6245 164.9415 -170.6777 11.8883 -116.5641 127.2717 5.1732 60.9802 -55.1839 -177.2824 -119.0452 123.8983 1.832 63.3255 -53.731 -175.7973 55.1714 -65.196 175.6351 -55.2737 -175.6412 65.1899 179.5243 59.1568 -60.0121 -54.542 -175.0289 65.9061 55.8753 -64.6116 176.3234 -179.1378 60.3753 -58.6897 -65.6654 175.1947 54.7557 -175.9709 64.8892 -55.5498 59.4102 -59.7297 179.8313 177.2856 -2.1677 -0.6523 179.8945 -177.5014 1.614 0.4387 179.5541 0.5356 -179.5323 179.9817 -0.0861 -0.1083 179.6111 -179.2111 0.5082 -0.2023 179.8221 179.8659 -0.1097 -0.0122 179.9634 -179.7303 0.2453 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 9.00e-02 1.00e-07 1.00e-06 271 306 Berny optimization. saddle point Step number 5 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01589 0.00065 0.00166 0.00185 0.00202 0.00231 0.00310 0.00474 0.00655 0.00912 0.01150 0.01481 0.01648 0.01686 0.01732 0.01750 0.01771 0.01842 0.01850 0.02007 0.02197 0.02230 0.02295 0.02352 0.02386 0.02507 0.02630 0.02714 0.02729 0.02771 0.02791 0.02795 0.02830 0.03321 0.03410 0.04043 0.04112 0.04168 0.04210 0.04286 0.04659 0.04797 0.05337 0.05442 0.05496 0.05812 0.06101 0.07298 0.07361 0.07881 0.07993 0.08566 0.08779 0.08970 0.10698 0.10910 0.11172 0.11378 0.11442 0.11462 0.11573 0.11686 0.11704 0.12095 0.12122 0.12312 0.12489 0.12512 0.12550 0.12681 0.12748 0.12801 0.12835 0.12909 0.12984 0.13767 0.14263 0.14498 0.14727 0.14981 0.15259 0.15301 0.15596 0.15873 0.17391 0.18457 0.19106 0.19183 0.19304 0.19363 0.19383 0.19539 0.20635 0.21379 0.21653 0.21682 0.22271 0.23768 0.25412 0.28005 0.28997 0.29582 0.31337 0.32612 0.32923 0.33243 0.33326 0.33551 0.33734 0.33928 0.34238 0.34290 0.34301 0.34346 0.34550 0.34574 0.34601 0.34725 0.34965 0.35051 0.35061 0.35100 0.35128 0.35295 0.35990 0.36071 0.36162 0.36290 0.36362 0.36383 0.36440 0.36480 0.36637 0.36721 0.39765 0.41811 0.42339 0.42610 0.46030 0.46187 0.46804 0.46948 0.50691 0.50943 0.52989 0.65758 0.73606 3.253734903e-10 0.00000000e+00 Linear search 1 2 0.00034213 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.66842 2.84905 2.63891 2.65649 2.77306 2.05350 2.63298 2.05266 2.64075 2.63926 2.47386 4.03327 3.83757 5.01012 2.75499 2.07371 2.07147 2.87254 2.06135 2.61848 2.81949 2.82250 2.07629 2.07440 2.05984 2.07696 2.07299 2.06373 3.46854 3.46818 3.46756 4.40213 2.06927 2.06683 2.06659 2.06910 2.06650 2.06665 2.06652 2.06680 2.06900 2.05242 2.05454 2.65742 2.65926 2.63583 2.05145 2.63603 2.05159 2.64269 2.05212 2.64278 2.05218 2.05230 2.07583 2.08535 2.12201 2.08087 2.08454 2.11765 2.07860 2.10791 2.09667 2.09873 2.09238 2.09206 2.26946 2.12422 1.88916 2.41995 1.91469 1.91877 1.93660 1.86697 1.92151 1.90400 1.99812 2.15543 2.01261 2.15819 2.10021 2.02409 1.90449 1.90940 1.99030 1.85493 1.89939 1.90049 1.89991 1.93150 1.96669 1.86060 1.89669 1.90511 1.82805 1.83136 1.98611 1.83161 1.97913 1.99081 1.92348 1.90928 1.91088 1.91025 1.91087 1.89889 1.92452 1.91001 1.90843 1.91114 1.91135 1.89815 1.91003 1.91005 1.92444 1.89849 1.91035 1.91025 2.09116 2.09235 2.09968 2.10894 2.08159 2.09265 2.10020 2.09704 2.08541 2.09630 2.08289 2.10395 2.09622 2.08157 2.10528 2.09676 2.08931 2.09712 2.09634 2.08952 2.09732 2.09532 2.09407 2.09379 3.15280 3.14937 3.13655 -0.02231 -0.00624 3.11809 1.30310 -2.93165 -0.82390 -1.83727 0.21117 2.31891 0.00629 -3.13764 -3.13653 0.00272 -3.13953 -0.00293 0.01966 -3.12692 0.38217 -2.72817 -2.77706 0.39579 0.01212 -3.13360 -3.13452 0.00295 3.13387 -0.00358 -0.01206 3.13368 3.14015 0.00091 0.00288 -3.13636 -3.09066 0.02294 1.96049 -2.23103 -0.13601 -1.15393 0.93773 3.03275 -1.59426 1.51171 -0.66240 3.00529 -2.78541 0.88227 1.45405 -1.16145 -0.34082 2.84274 -2.95239 0.23117 -2.03916 2.22137 0.08857 1.06214 -0.96051 -3.09331 -2.04814 2.19574 0.05717 1.13231 -0.90700 -3.04557 0.96017 -1.14085 3.06296 -0.96404 -3.06506 1.13875 3.13108 1.03007 -1.04930 -0.95226 -3.05550 1.15023 0.97177 -1.13147 3.07426 -3.12762 1.05233 -1.02512 -1.14991 3.05444 0.95232 -3.07155 1.13280 -0.96932 1.03520 -1.04364 3.13743 3.09675 -0.03438 -0.00946 -3.14058 -3.09981 0.02532 0.00646 3.13159 0.00815 -3.13385 3.13915 -0.00284 -0.00215 3.13478 -3.12705 0.00988 -0.00378 3.13868 3.13821 -0.00251 0.00078 3.14150 -3.13613 0.00458 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00004 -0.00005 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 -0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00002 -0.00006 -0.00005 -0.00004 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00013 -0.00004 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00029 -0.00001 -0.00001 -0.00004 -0.00010 -0.00011 -0.00013 -0.00011 -0.00012 0.00008 0.00007 0.00010 0.00010 0.00009 0.00008 0.00003 0.00003 0.00002 0.00002 0.00032 0.00033 0.00031 0.00032 0.00033 0.00031 0.00027 0.00026 0.00024 0.00027 0.00026 0.00024 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.66842 2.84905 2.63891 2.65649 2.77306 2.05350 2.63298 2.05266 2.64075 2.63926 2.47388 4.03325 3.83747 5.01009 2.75499 2.07372 2.07147 2.87255 2.06135 2.61849 2.81949 2.82250 2.07629 2.07440 2.05984 2.07696 2.07298 2.06373 3.46854 3.46818 3.46756 4.40213 2.06927 2.06684 2.06659 2.06910 2.06650 2.06665 2.06653 2.06680 2.06900 2.05242 2.05454 2.65742 2.65926 2.63583 2.05145 2.63603 2.05159 2.64270 2.05213 2.64278 2.05218 2.05230 2.07582 2.08535 2.12201 2.08086 2.08454 2.11765 2.07860 2.10791 2.09666 2.09873 2.09238 2.09206 2.26941 2.12423 1.88921 2.41990 1.91468 1.91878 1.93658 1.86698 1.92151 1.90402 1.99813 2.15544 2.01259 2.15819 2.10019 2.02410 1.90448 1.90941 1.99029 1.85493 1.89939 1.90049 1.89989 1.93152 1.96669 1.86060 1.89668 1.90512 1.82804 1.83137 1.98612 1.83160 1.97912 1.99081 1.92348 1.90927 1.91088 1.91025 1.91087 1.89889 1.92452 1.91001 1.90843 1.91114 1.91135 1.89815 1.91003 1.91005 1.92445 1.89849 1.91035 1.91025 2.09116 2.09235 2.09967 2.10894 2.08159 2.09265 2.10020 2.09704 2.08541 2.09630 2.08288 2.10396 2.09621 2.08157 2.10528 2.09676 2.08931 2.09712 2.09634 2.08952 2.09732 2.09532 2.09407 2.09379 3.15280 3.14932 3.13653 -0.02232 -0.00624 3.11809 1.30307 -2.93168 -0.82392 -1.83732 0.21112 2.31888 0.00629 -3.13764 -3.13652 0.00274 -3.13954 -0.00293 0.01965 -3.12693 0.38213 -2.72829 -2.77710 0.39567 0.01212 -3.13360 -3.13451 0.00296 3.13387 -0.00358 -0.01206 3.13368 3.14015 0.00091 0.00288 -3.13636 -3.09045 0.02323 1.96047 -2.23104 -0.13605 -1.15404 0.93763 3.03262 -1.59437 1.51160 -0.66232 3.00536 -2.78531 0.88237 1.45414 -1.16137 -0.34078 2.84278 -2.95237 0.23119 -2.03884 2.22170 0.08888 1.06247 -0.96018 -3.09300 -2.04787 2.19600 0.05741 1.13258 -0.90674 -3.04533 0.96016 -1.14085 3.06296 -0.96404 -3.06506 1.13875 3.13108 1.03006 -1.04931 -0.95229 -3.05553 1.15020 0.97174 -1.13150 3.07423 -3.12766 1.05229 -1.02516 -1.14991 3.05443 0.95232 -3.07155 1.13280 -0.96932 1.03521 -1.04363 3.13744 3.09674 -0.03437 -0.00946 -3.14058 -3.09981 0.02532 0.00646 3.13159 0.00815 -3.13384 3.13914 -0.00285 -0.00215 3.13478 -3.12705 0.00988 -0.00379 3.13868 3.13821 -0.00251 0.00078 3.14150 -3.13613 0.00458 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001533 0.000342 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.040228e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 2 2 3 3 4 4 4 7 7 8 8 8 9 9 9 12 12 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 41 41 42 42 43 43 44 44 46 46 48 2 9 39 3 7 5 37 6 37 39 8 36 12 14 41 10 11 12 13 14 15 19 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 42 43 44 45 46 47 48 49 48 50 51 1.4121 1.5077 1.3965 1.4058 1.4674 1.0867 1.3933 1.0862 1.3974 1.3966 1.3091 2.1343 2.0308 2.6512 1.4579 1.0974 1.0962 1.5201 1.0908 1.3856 1.492 1.4936 1.0987 1.0977 1.09 1.0991 1.097 1.0921 1.8355 1.8353 1.835 2.3295 1.095 1.0937 1.0936 1.0949 1.0935 1.0936 1.0936 1.0937 1.0949 1.0861 1.0872 1.4062 1.4072 1.3948 1.0856 1.3949 1.0857 1.3985 1.0859 1.3985 1.086 1.086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 9 1 1 3 2 2 5 6 6 37 2 2 8 7 1 1 1 10 10 11 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 3 3 4 1 1 4 8 8 42 41 41 44 41 41 46 42 42 48 43 43 48 44 44 46 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 9 9 9 9 9 9 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 37 37 37 39 39 39 41 41 41 42 42 42 43 43 43 44 44 44 46 46 46 48 48 48 9 39 39 3 7 7 5 37 37 37 39 39 8 36 36 41 10 11 12 11 12 12 13 14 14 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 4 38 38 4 40 40 42 43 43 44 45 45 46 47 47 48 49 49 48 50 50 46 51 51 118.9361 119.4816 121.5822 119.2251 119.4352 121.3322 119.0951 120.7742 120.1301 120.2484 119.8847 119.8664 130.0307 121.709 108.2411 138.6531 109.7034 109.9372 110.9591 106.9696 110.0946 109.0913 114.4839 123.497 115.3138 123.655 120.333 115.9717 109.1195 109.4008 114.0356 106.2796 108.8272 108.8898 108.8567 110.6669 112.6833 106.6043 108.6722 109.1549 104.7394 104.9294 113.7957 104.9435 113.3955 114.0653 110.207 109.3934 109.4855 109.4492 109.4846 108.7985 110.2669 109.4355 109.3453 109.5004 109.5124 108.7562 109.4365 109.4378 110.2626 108.7756 109.4552 109.4495 119.8144 119.8826 120.3025 120.8336 119.2663 119.9 120.3326 120.1513 119.4849 120.1089 119.3408 120.5475 120.1043 119.2652 120.6237 120.1353 119.7087 120.156 120.1114 119.7205 120.1675 120.0531 119.9815 119.9654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A89 7 36 23 46 -1 180.6421 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 39 39 6 6 37 37 2 36 2 2 2 8 8 8 7 7 1 1 10 10 11 11 9 9 13 13 12 12 12 19 19 19 12 12 12 15 15 15 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36 36 8 8 43 43 8 8 42 42 41 41 45 45 41 41 47 47 42 42 49 49 43 43 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 41 41 41 41 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 46 46 46 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 23 23 23 23 23 23 41 41 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 42 42 42 42 43 43 43 43 44 44 44 44 46 46 46 46 48 48 48 48 48 48 48 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 36 8 36 4 38 4 38 3 38 3 38 1 40 1 40 41 41 24 28 32 24 28 32 42 43 13 14 13 14 13 14 15 19 15 19 16 17 18 16 17 18 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 44 45 44 45 46 47 46 47 48 49 48 49 48 50 48 50 46 51 46 51 44 51 44 179.7111 -1.278 -0.3577 178.6533 74.6622 -167.9713 -47.2062 -105.2675 12.099 132.864 0.3604 -179.7735 -179.7102 0.1559 -179.8821 -0.1678 1.1264 -179.1593 21.8967 -156.3124 -159.1138 22.6771 0.6942 -179.5422 -179.5945 0.1692 179.5573 -0.2054 -0.6909 179.5464 179.9175 0.0523 0.1648 -179.7004 -177.0815 1.3143 112.3276 -127.8286 -7.7929 -66.1156 53.7282 173.7639 -91.3442 86.6147 -37.9528 172.1902 -159.5925 50.5506 83.3109 -66.5461 -19.5273 162.8771 -169.1595 13.2449 -116.8354 127.2751 5.0745 60.8563 -55.0333 -177.2338 -117.3496 125.8064 3.2757 64.8766 -51.9675 -174.4982 55.0135 -65.3657 175.4948 -55.2356 -175.6147 65.2458 179.3979 59.0187 -60.1207 -54.5606 -175.0672 65.9036 55.6782 -64.8285 176.1424 -179.1992 60.2941 -58.735 -65.8848 175.0063 54.5638 -175.9866 64.9045 -55.538 59.3126 -59.7963 179.7613 177.4307 -1.9698 -0.5418 -179.9422 -177.606 1.4506 0.3702 179.4268 0.4669 -179.5561 179.86 -0.163 -0.1233 179.6098 -179.167 0.5661 -0.2169 179.8332 179.8063 -0.1437 0.0447 179.9946 -179.6873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 2 3 4 7 8 9 12 14 15 19 24 28 32 37 39 41 42 43 44 46 48 5 6 10 11 13 16 17 18 20 21 22 25 26 27 29 30 31 33 34 35 38 40 45 47 49 50 51 23 6-31G* 36 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 15 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 79 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 13.2051000 6.6025500 426.84667900 37.00708300 0.00000000 0.00000000 P - G 2 2 10.4520200 5.2260100 261.19958000 26.96249600 0.00000000 0.00000000 D - G 2 2 7.8511000 3.9255500 124.79066600 16.30072600 0.00000000 0.00000000 F - G 2 2 4.7898200 2.3949100 30.49008900 5.17107400 0.00000000 0.00000000 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 51 51 51 1.00e+00 60 F Grimme-D3 -0.0599034656 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.2116645 0.1520892 0.0966572 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 492.17571099999986 AuxInfo=1/0/N:15,19,48,44,46,4,37,42,43,39,3,12,8,9,7,14,41,1,2;24,28,32,23;36/E:(1,2)(4,5)(8,9);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,16.3,17.3,18.3,19.3;;/rA:51nC3C3C3C3HHC3C2CHHC3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s7s23;s3s4;s37;s1s4;s39;s8;s41;s41;s42;s42;s43;s43;s44s46;s44;s46;s48;/rC:2.1924,-2.8489,.3308;.9401,-2.3653,-.1072;-.0423,-3.281,-.5225;1.446,-5.1264,-.0642;-1.0045,-2.9064,-.8609;1.647,-6.1936,-.0438;.6822,-.9207,-.0993;1.5208,.0845,-.1097;3.2435,-1.8607,.7685;2.9853,-1.4592,1.7565;4.2113,-2.3653,.8712;3.3774,-.7284,-.2367;3.284,-1.0358,-1.2791;4.1516,.4,-.0189;4.5964,.8494,1.3325;4.1571,1.8333,1.5473;5.6848,.9924,1.3293;4.333,.1632,2.1375;4.546,1.2764,-1.1623;5.6413,1.2694,-1.2539;4.2541,2.3165,-.9715;4.1137,.9511,-2.1109;-3.475,.693,.0978;-3.86,1.5609,1.6686;-4.8892,1.9343,1.652;-3.1703,2.3998,1.7985;-3.7362,.8698,2.507;-3.8545,1.9163,-1.2167;-4.8811,2.2816,-1.1099;-3.7343,1.4463,-2.1968;-3.1582,2.7563,-1.1418;-4.7745,-.5926,-.0628;-4.6594,-1.3283,.738;-4.667,-1.1004,-1.0255;-5.7681,-.1372,.0003;-1.3005,-.1357,-.0097;.2092,-4.6514,-.5088;-.5576,-5.3456,-.8398;2.429,-4.2251,.3505;3.3931,-4.5938,.6918;1.4842,1.5409,-.0563;1.4286,2.2939,-1.2426;1.4611,2.2023,1.1857;1.3398,3.6847,-1.185;1.4456,1.7813,-2.1993;1.3758,3.5937,1.2359;1.4948,1.6169,2.0994;1.3155,4.3361,.0523;1.2899,4.2594,-2.1051;1.352,4.0972,2.1978;1.2491,5.4193,.0941;/R:/0/N:15,19,24,28,32,48,44,46,4,37,42,43,39,3,12,9,8,14,41,1,2,7,36,23/E:(1,2)(3,4,5)(7,8)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,21.3,22.3,23.2,24.4 0.2126000 0.1533201 0.0973092 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= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 435 435 436 436 436 MxSgAt= 51 MxSgA2= 51. -10.22196 -10.21833 -10.21417 -10.21388 -10.21282 -10.21062 -10.20913 -10.20880 -10.20853 -10.20294 -10.20289 -10.20287 -10.20153 -10.20030 -10.20015 -10.19892 -10.19867 -10.19794 -6.61232 -4.77377 -4.77377 -4.77179 -4.17533 -2.36404 -2.34318 -2.34258 -0.89299 -0.88123 -0.85742 -0.82162 -0.80103 -0.79844 -0.77929 -0.77114 -0.74119 -0.73813 -0.72485 -0.72200 -0.72188 -0.67281 -0.65232 -0.62979 -0.61584 -0.60478 -0.57958 -0.56308 -0.55448 -0.53269 -0.50765 -0.49700 -0.49451 -0.47754 -0.47627 -0.47352 -0.47151 -0.46091 -0.45694 -0.45682 -0.45425 -0.44520 -0.44301 -0.43071 -0.43056 -0.43018 -0.42396 -0.42067 -0.41610 -0.41346 -0.40165 -0.40055 -0.39354 -0.38549 -0.37949 -0.37702 -0.37477 -0.37265 -0.36982 -0.36405 -0.35636 -0.34724 -0.34526 -0.32884 -0.31757 -0.31697 -0.30364 -0.28679 -0.27695 -0.26822 -0.26527 -0.25718 -0.24539 -0.11104 -0.05364 -0.04277 -0.03417 -0.02363 -0.01926 -0.01195 -0.01141 0.02060 0.02986 0.03657 0.05049 0.05425 0.06644 0.08524 0.08759 0.08972 0.09281 0.09621 0.09919 0.10448 0.11083 0.11480 0.11670 0.12328 0.13038 0.13404 0.13857 0.14175 0.14399 0.14667 0.14739 0.15162 0.15602 0.16189 0.16558 0.16772 0.16870 0.17271 0.17382 0.18041 0.18215 0.18435 0.19270 0.19725 0.19844 0.20569 0.21018 0.21451 0.22337 0.22782 0.24074 0.24784 0.25616 0.26399 0.27416 0.27553 0.28650 0.29203 0.30872 0.31429 0.31621 0.32621 0.33033 0.34039 0.35220 0.38557 0.38779 0.39442 0.40045 0.41491 0.44059 0.45069 0.46233 0.46814 0.47741 0.48750 0.49261 0.49738 0.50604 0.51610 0.52901 0.53459 0.53855 0.53957 0.54640 0.55644 0.55843 0.56791 0.57189 0.57559 0.57959 0.59473 0.59639 0.60377 0.60451 0.60867 0.61336 0.61535 0.61780 0.62090 0.62759 0.62957 0.64114 0.65169 0.65443 0.66052 0.66891 0.67449 0.68018 0.68694 0.68886 0.70030 0.70408 0.71197 0.71357 0.71862 0.72154 0.73061 0.73775 0.75693 0.75948 0.76713 0.77536 0.78163 0.79158 0.80032 0.80716 0.81396 0.81805 0.82210 0.82651 0.82828 0.83715 0.84126 0.84768 0.85288 0.85764 0.86832 0.87147 0.87199 0.87393 0.87852 0.88654 0.88867 0.89111 0.89327 0.89581 0.89915 0.90643 0.91323 0.91962 0.92447 0.92892 0.93269 0.93774 0.94100 0.94561 0.95254 0.95588 0.96405 0.97429 0.98853 0.99844 1.00925 1.01915 1.02434 1.02941 1.03428 1.03993 1.05146 1.05895 1.07861 1.08783 1.10803 1.12396 1.13385 1.13919 1.14386 1.15131 1.17288 1.18428 1.19482 1.21462 1.22270 1.23007 1.23815 1.25281 1.26208 1.27465 1.30574 1.32644 1.33167 1.34455 1.36669 1.38143 1.39679 1.40019 1.41304 1.41633 1.42543 1.42649 1.43750 1.44232 1.44958 1.45273 1.46469 1.47791 1.48494 1.48748 1.49064 1.52788 1.53777 1.56679 1.62101 1.63240 1.65200 1.67689 1.67992 1.70219 1.73843 1.76450 1.77079 1.77840 1.78329 1.78967 1.80024 1.80362 1.81263 1.81709 1.82354 1.85029 1.86107 1.86965 1.87490 1.88320 1.89621 1.90274 1.91419 1.92037 1.92706 1.94011 1.95557 1.97714 1.98082 2.01507 2.01862 2.03713 2.04308 2.05677 2.06673 2.08190 2.09060 2.10564 2.11513 2.12625 2.13960 2.14402 2.15168 2.17745 2.19708 2.20711 2.20782 2.21044 2.21427 2.21739 2.22020 2.23006 2.23225 2.24100 2.24254 2.25199 2.25656 2.26005 2.26394 2.27971 2.28895 2.28982 2.29964 2.30369 2.32984 2.36089 2.37172 2.39322 2.42360 2.44809 2.50245 2.51394 2.51934 2.53657 2.55311 2.57548 2.58760 2.62344 2.62762 2.64028 2.66062 2.68183 2.70493 2.71312 2.72431 2.74012 2.75056 2.75699 2.78504 2.79607 2.80274 2.88058 2.88976 2.96749 3.03915 3.05768 3.11088 3.18722 3.39577 3.42229 43.63285 43.70479 43.91544 87.90533 Mulliken charges: 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 42 43 44 45 46 47 48 49 50 51 C C C C H H C C C H H C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H C C C C H C H C H H H 0.128462 0.080266 -0.187367 -0.127795 0.183709 0.153389 -0.128288 -0.016012 -0.371655 0.188611 0.185689 -0.226507 0.192707 0.235998 -0.526106 0.195238 0.197380 0.186147 -0.517719 0.196339 0.193067 0.182607 0.659961 -0.656369 0.206482 0.218946 0.219463 -0.655948 0.206441 0.219160 0.219292 -0.657898 0.220029 0.219198 0.206430 -0.167207 -0.153188 0.153140 -0.209413 0.149303 0.065478 -0.148264 -0.151891 -0.138023 0.175373 -0.139442 0.176685 -0.126579 0.163713 0.163859 0.163110 1.00000 0.1132 4.2045 0.5469 4.2415 -82.0407 -130.0193 -155.0843 -2.4794 2.4381 0.3899 40.3407 -7.6379 -32.7028 -2.4794 2.4381 0.3899 -207.7511 13.6641 -8.4707 -35.2702 39.8459 11.4877 -60.1446 32.0661 -6.9379 -11.9031 -5997.4123 -5039.3733 -839.6544 139.3458 -16.4715 202.5419 7.9297 -42.3196 -23.4020 -2080.6471 -1323.3171 -1119.0280 -31.2313 29.3134 106.6125 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= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 435 435 436 436 436 MxSgAt= 51 MxSgA2= 51. 1 Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. 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. MDV= 5502925918 using IRadAn= 2. Defaulting to unpruned grid for atomic number 79. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=3805094907. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 86736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 150 vectors produced by pass 0 Test12= 3.07D-14 1.00D-09 XBig12= 1.40D-01 1.39D-01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 3.07D-14 1.00D-09 XBig12= 4.11D-02 4.78D-02. 150 vectors produced by pass 2 Test12= 3.07D-14 1.00D-09 XBig12= 3.34D-04 2.99D-03. 150 vectors produced by pass 3 Test12= 3.07D-14 1.00D-09 XBig12= 1.26D-06 1.24D-04. 150 vectors produced by pass 4 Test12= 3.07D-14 1.00D-09 XBig12= 2.18D-09 3.61D-06. 115 vectors produced by pass 5 Test12= 3.07D-14 1.00D-09 XBig12= 1.94D-12 1.14D-07. 11 vectors produced by pass 6 Test12= 3.07D-14 1.00D-09 XBig12= 2.00D-15 3.62D-09. 1 vectors produced by pass 7 Test12= 3.07D-14 1.00D-09 XBig12= 3.79D-17 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 877 with 156 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 571.443 39.836 566.989 31.935 6.469 358.613 4.45556963e-02 1.65418684e+00 2.15165014e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 6 6 6 6 1 1 6 6 6 1 1 6 1 6 6 1 1 1 6 1 1 1 15 6 1 1 1 6 1 1 1 6 1 1 1 79 6 1 6 1 6 6 6 6 1 6 1 6 1 1 1 0.000002898 0.000001403 0.000001621 0.000006466 0.000002665 0.000003371 0.000004074 -0.000001877 0.000002476 0.000005963 0.000000386 0.000002857 0.000003172 -0.000002926 0.000000971 0.000007200 0.000001199 0.000003024 -0.000006662 -0.000004539 0.000004672 -0.003646866 0.001996182 0.000288694 0.000000870 0.000002478 0.000000639 0.000001141 0.000002376 0.000000389 0.000002947 0.000004028 0.000001564 0.004412788 -0.001917317 -0.000273158 0.000001176 0.000001859 0.000000821 -0.000758915 -0.000073197 -0.000023044 -0.000003819 0.000001264 0.000001528 -0.000000237 0.000004952 0.000000409 -0.000000437 0.000008012 0.000000339 -0.000001156 0.000006455 0.000000710 -0.000000909 0.000005683 0.000002282 -0.000000099 0.000003993 -0.000000405 -0.000002976 0.000003078 -0.000000159 -0.000000217 0.000003278 0.000001292 -0.000001670 -0.000004208 -0.000000877 -0.000001890 -0.000003370 -0.000002261 -0.000002125 -0.000005223 -0.000002624 -0.000002751 -0.000004226 -0.000001451 -0.000001844 -0.000004015 -0.000002074 -0.000001435 -0.000006115 -0.000002130 -0.000002185 -0.000006708 -0.000002991 -0.000000089 -0.000006234 -0.000002066 -0.000002646 -0.000004302 -0.000002136 0.000001304 -0.000006298 -0.000001120 0.000001096 -0.000006241 -0.000000911 0.000001216 -0.000005702 -0.000000724 0.000000023 -0.000006850 -0.000001248 0.000000300 0.000001473 -0.000004177 0.000005129 -0.000000377 0.000001858 0.000006103 -0.000001544 0.000002269 0.000004810 0.000002298 0.000002578 0.000005081 0.000003389 0.000002697 -0.000001964 0.000003020 0.000015206 -0.000000454 0.000000386 -0.000000459 -0.000003522 0.000002571 -0.000006433 -0.000003357 0.000001149 -0.000000737 -0.000000695 0.000000256 -0.000001765 -0.000003590 0.000000901 -0.000001465 -0.000001448 0.000003126 0.000000273 -0.000004715 0.000001300 -0.000003375 -0.000003779 -0.000000512 -0.000002263 -0.000005271 0.000001541 -0.000001009 -0.000006033 0.000001078 -0.000001477 0.004412788 0.000518764 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1331.62456425325 -1331.62456643289 -0.000002179649 -1331.62456629943 0.000000133466 -1331.62456651547 -0.000000216039 -1331.62456651765 -0.000000002179 -1331.62456651875 -0.000000001104 -1331.62456651881 -0.000000000061 -1331.62456651879 0.000000000025 -1331.62456652 8 1.234983168527e+03 -7.786888906941e+03 2.853125013746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3805695384. IVT= 616236 IEndB= 616236 NGot= 5502926848 MDV= 1740700397 LenX= 1740700397 LenY= 1740504591 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 86736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT18845.200S Tue Oct 4 17:49:37 2022 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 12 14 15 19 23 24 28 32 36 37 39 41 42 43 44 46 48 C C C C C C C C C C C P C C C Au C C C C C C C C 0.128462 0.080266 -0.003658 0.025594 -0.128288 -0.016012 0.002645 -0.033801 0.235998 0.052659 0.054294 0.659961 -0.011478 -0.011055 -0.012240 -0.167207 -0.000048 -0.060110 0.065478 0.027109 0.024794 0.025690 0.024417 0.036531 1.00000 -10.21863 -10.21620 -10.21214 -10.21207 -10.21174 -10.21014 -10.20881 -10.20780 -10.20749 -10.20447 -10.20335 -10.20201 -10.20196 -10.20195 -10.20037 -10.19966 -10.19830 -10.19733 -6.61048 -4.77196 -4.77195 -4.76989 -4.17316 -2.36167 -2.34090 -2.34050 -0.89360 -0.87996 -0.86225 -0.82049 -0.79996 -0.79873 -0.77774 -0.76941 -0.74330 -0.73627 -0.72991 -0.72102 -0.72088 -0.67498 -0.65017 -0.62821 -0.61391 -0.60391 -0.57847 -0.56324 -0.55711 -0.53117 -0.50812 -0.50037 -0.49535 -0.47744 -0.47551 -0.47425 -0.47261 -0.46238 -0.45597 -0.45582 -0.45344 -0.44360 -0.44213 -0.43193 -0.42963 -0.42946 -0.42419 -0.42111 -0.41723 -0.41520 -0.40588 -0.40246 -0.39309 -0.38670 -0.37897 -0.37799 -0.37345 -0.37246 -0.36865 -0.36420 -0.35567 -0.34787 -0.34433 -0.32658 -0.31550 -0.31493 -0.30152 -0.28560 -0.27545 -0.26788 -0.26405 -0.25788 -0.24364 -0.11453 -0.05356 -0.04285 -0.03323 -0.02284 -0.01802 -0.01143 -0.01070 0.02110 0.03219 0.03756 0.05131 0.05505 0.06882 0.08519 0.08669 0.09028 0.09281 0.09684 0.09996 0.10487 0.11177 0.11328 0.11647 0.12290 0.12959 0.13407 0.13867 0.14204 0.14423 0.14625 0.14820 0.15191 0.15507 0.16093 0.16481 0.16833 0.16915 0.17214 0.17415 0.18068 0.18214 0.18323 0.19232 0.19716 0.19869 0.20484 0.21113 0.21506 0.22553 0.22888 0.24130 0.24768 0.25680 0.26404 0.27438 0.27589 0.28625 0.29102 0.30880 0.31364 0.31791 0.32616 0.32974 0.34029 0.35276 0.38224 0.38835 0.39507 0.40131 0.41540 0.44042 0.44821 0.46267 0.46605 0.47587 0.48658 0.49133 0.49476 0.50551 0.51511 0.52952 0.53537 0.53649 0.53974 0.54693 0.55501 0.55875 0.56764 0.57158 0.57573 0.57980 0.59448 0.59670 0.60364 0.60534 0.60966 0.61356 0.61576 0.61794 0.62190 0.62771 0.63048 0.64011 0.65232 0.65653 0.66228 0.66977 0.67366 0.67800 0.68620 0.68774 0.70074 0.70381 0.71354 0.71530 0.71814 0.72376 0.73332 0.73796 0.75716 0.75981 0.76659 0.77655 0.78278 0.79192 0.80117 0.80904 0.81403 0.81788 0.82289 0.82699 0.82911 0.83748 0.84275 0.84721 0.85315 0.85828 0.86899 0.86916 0.87149 0.87447 0.88070 0.88699 0.88785 0.89119 0.89302 0.89595 0.89870 0.90573 0.91213 0.91817 0.92476 0.92925 0.93330 0.93869 0.94145 0.94605 0.95134 0.95694 0.96087 0.97440 0.98766 0.99873 1.01065 1.02043 1.02510 1.02850 1.03540 1.03740 1.05327 1.05982 1.07802 1.08915 1.10739 1.12712 1.13526 1.14114 1.14466 1.15370 1.17680 1.18364 1.19214 1.21679 1.22410 1.22941 1.23814 1.25222 1.26294 1.27388 1.31040 1.32787 1.33482 1.34604 1.36875 1.38166 1.39947 1.40351 1.41509 1.41663 1.42732 1.42801 1.43743 1.44342 1.45218 1.45458 1.47016 1.47983 1.48686 1.48827 1.49755 1.53277 1.54159 1.57038 1.62204 1.63133 1.65735 1.67899 1.68102 1.70266 1.73791 1.76217 1.77271 1.77740 1.78548 1.79059 1.80178 1.80570 1.81199 1.82075 1.82381 1.84486 1.86141 1.86856 1.87143 1.88312 1.89622 1.90480 1.91430 1.92128 1.93603 1.93938 1.95749 1.97728 1.98377 2.01303 2.02123 2.03924 2.04038 2.05257 2.06818 2.08270 2.09852 2.10618 2.11594 2.12828 2.14210 2.14597 2.15327 2.17544 2.20113 2.20754 2.20844 2.20907 2.21459 2.21872 2.22386 2.23293 2.23904 2.24190 2.24518 2.24982 2.25679 2.25992 2.26537 2.28018 2.29169 2.29191 2.30030 2.30569 2.32898 2.36023 2.37517 2.39012 2.41852 2.44606 2.50175 2.51319 2.52430 2.53231 2.55323 2.57505 2.58798 2.62454 2.63014 2.64161 2.66303 2.68213 2.70462 2.71531 2.72836 2.73788 2.75199 2.75820 2.78199 2.79443 2.79608 2.87377 2.90147 2.95105 3.02950 3.05256 3.09216 3.17772 3.39379 3.42108 43.63526 43.70967 43.92606 87.90983 Mulliken charges: 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 42 43 44 45 46 47 48 49 50 51 C C C C H H C C C H H C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H C C C C H C H C H H H 0.126570 0.078415 -0.188846 -0.129177 0.183295 0.152734 -0.123416 -0.030248 -0.368353 0.189212 0.186622 -0.226889 0.199027 0.245084 -0.526468 0.202003 0.203998 0.190978 -0.518208 0.203855 0.199234 0.188009 0.656673 -0.656351 0.205471 0.218335 0.218685 -0.655892 0.205409 0.218402 0.218679 -0.657679 0.219247 0.218390 0.205387 -0.178669 -0.152477 0.152455 -0.208890 0.148639 0.065565 -0.151098 -0.155206 -0.138100 0.173055 -0.139315 0.174842 -0.128621 0.162090 0.162265 0.161279 1.00000 5.25419348e-01 1.66591734e+00 2.07550362e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3355 4.2343 0.5275 4.4712 -78.3472 -131.2068 -155.1034 -2.4440 2.2133 0.3849 43.2053 -9.6543 -33.5509 -2.4440 2.2133 0.3849 -176.4815 12.8327 -9.1199 -37.0919 41.9680 10.3796 -58.6303 32.4587 -7.0504 -11.8912 -5831.6393 -5069.8887 -836.1780 181.8378 -15.9254 217.3109 7.8719 -39.1794 -22.8120 -2068.3299 -1305.0177 -1121.4109 -31.0383 28.1946 115.9678 0 -1331.6245665 3.426E-9 3.036E-6 32.1220628,-7.1777689,-24.9442939,-1.8170627,1.6455698,0.2862001 C01 [X(C22H27Au1P1)] -0.3041762 1.660317 0.1531679 0.000002594 0.000001212 0.000001554 0.000004008 0.000000649 0.000003521 0.000003462 -0.000000340 0.000002251 0.000005433 0.000000755 0.000002753 0.000003030 -0.000002201 0.000002401 0.000006816 0.000001055 0.000003427 -0.000002469 0.000003519 -0.000000282 -0.000000719 0.000001094 -0.000001254 0.000000758 0.000004175 -0.000000296 0.000001385 0.000003014 0.000000735 0.000003075 0.000004901 0.000000620 0.000007312 -0.000002575 -0.000001621 0.000000383 0.000003225 -0.000000467 0.000000819 0.000005541 -0.000001735 -0.000001790 0.000006106 -0.000000838 -0.000001337 0.000004590 -0.000002337 -0.000000290 0.000005927 -0.000002026 0.000001803 0.000005246 -0.000001627 -0.000002569 0.000004585 -0.000001885 -0.000001530 0.000003966 -0.000002183 -0.000002162 0.000003477 -0.000002888 -0.000001953 0.000002139 -0.000001137 -0.000000038 -0.000004180 0.000001385 -0.000001238 -0.000003797 0.000000438 -0.000001586 -0.000004920 0.000000521 -0.000001983 -0.000003007 -0.000000261 -0.000000043 -0.000003253 0.000000854 -0.000002331 -0.000005582 0.000000231 -0.000002545 -0.000006680 0.000000296 -0.000002100 -0.000005919 0.000000544 -0.000003053 -0.000004740 -0.000000395 0.000000888 -0.000005831 0.000001975 0.000001931 -0.000005397 0.000002468 0.000001053 -0.000006395 0.000002290 0.000000351 -0.000006743 0.000001965 -0.000000063 -0.000003751 0.000000168 0.000005292 -0.000000834 0.000002944 0.000005670 -0.000001771 0.000003562 0.000005030 0.000002526 0.000001822 0.000005460 0.000003367 0.000001977 -0.000002735 0.000000009 0.000001033 -0.000002918 -0.000000353 -0.000002421 -0.000000990 0.000001806 -0.000000726 -0.000004399 -0.000000340 -0.000002380 -0.000002441 -0.000001123 -0.000000765 -0.000003307 0.000001958 -0.000002418 -0.000001113 0.000001755 -0.000001196 -0.000004370 0.000001006 -0.000002158 -0.000005042 -0.000000587 -0.000002675 -0.000003739 0.000002014 -0.000002537 -0.000005698 0.000000701 -0.000003228 492.17571099999986 AuxInfo=1/0/N:15,19,48,44,46,4,37,42,43,39,3,12,8,9,7,14,41,1,2;24,28,32,23;36/E:(1,2)(4,5)(8,9);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,16.3,17.3,18.3,19.3;;/rA:51nC3C3C3C3HHC3C2CHHC3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s7s23;s3s4;s37;s1s4;s39;s8;s41;s41;s42;s42;s43;s43;s44s46;s44;s46;s48;/rC:2.1924,-2.8489,.3308;.9401,-2.3653,-.1072;-.0423,-3.281,-.5225;1.446,-5.1264,-.0642;-1.0045,-2.9064,-.8609;1.647,-6.1936,-.0438;.6822,-.9207,-.0993;1.5208,.0845,-.1097;3.2435,-1.8607,.7685;2.9853,-1.4592,1.7565;4.2113,-2.3653,.8712;3.3774,-.7284,-.2367;3.284,-1.0358,-1.2791;4.1516,.4,-.0189;4.5964,.8494,1.3325;4.1571,1.8333,1.5473;5.6848,.9924,1.3293;4.333,.1632,2.1375;4.546,1.2764,-1.1623;5.6413,1.2694,-1.2539;4.2541,2.3165,-.9715;4.1137,.9511,-2.1109;-3.475,.693,.0978;-3.86,1.5609,1.6686;-4.8892,1.9343,1.652;-3.1703,2.3998,1.7985;-3.7362,.8698,2.507;-3.8545,1.9163,-1.2167;-4.8811,2.2816,-1.1099;-3.7343,1.4463,-2.1968;-3.1582,2.7563,-1.1418;-4.7745,-.5926,-.0628;-4.6594,-1.3283,.738;-4.667,-1.1004,-1.0255;-5.7681,-.1372,.0003;-1.3005,-.1357,-.0097;.2092,-4.6514,-.5088;-.5576,-5.3456,-.8398;2.429,-4.2251,.3505;3.3931,-4.5938,.6918;1.4842,1.5409,-.0563;1.4286,2.2939,-1.2426;1.4611,2.2023,1.1857;1.3398,3.6847,-1.185;1.4456,1.7813,-2.1993;1.3758,3.5937,1.2359;1.4948,1.6169,2.0994;1.3155,4.3361,.0523;1.2899,4.2594,-2.1051;1.352,4.0972,2.1978;1.2491,5.4193,.0941;/R:/0/N:15,19,24,28,32,48,44,46,4,37,42,43,39,3,12,9,8,14,41,1,2,7,36,23/E:(1,2)(3,4,5)(7,8)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,21.3,22.3,23.2,24.4 Gaussian 09 GINC-KIMIK6013 EGARCIA opt freq EM64L-G09RevD.01 RB3LYP GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 492.17571099999986 AuxInfo=1/0/N:15,19,48,44,46,4,37,42,43,39,3,12,8,9,7,14,41,1,2;24,28,32,23;36/E:(1,2)(4,5)(8,9);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,16.3,17.3,18.3,19.3;;/rA:51nC3C3C3C3HHC3C2CHHC3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s7s23;s3s4;s37;s1s4;s39;s8;s41;s41;s42;s42;s43;s43;s44s46;s44;s46;s48;/rC:2.1924,-2.8489,.3308;.9401,-2.3653,-.1072;-.0423,-3.281,-.5225;1.446,-5.1264,-.0642;-1.0045,-2.9064,-.8609;1.647,-6.1936,-.0438;.6822,-.9207,-.0993;1.5208,.0845,-.1097;3.2435,-1.8607,.7685;2.9853,-1.4592,1.7565;4.2113,-2.3653,.8712;3.3774,-.7284,-.2367;3.284,-1.0358,-1.2791;4.1516,.4,-.0189;4.5964,.8494,1.3325;4.1571,1.8333,1.5473;5.6848,.9924,1.3293;4.333,.1632,2.1375;4.546,1.2764,-1.1623;5.6413,1.2694,-1.2539;4.2541,2.3165,-.9715;4.1137,.9511,-2.1109;-3.475,.693,.0978;-3.86,1.5609,1.6686;-4.8892,1.9343,1.652;-3.1703,2.3998,1.7985;-3.7362,.8698,2.507;-3.8545,1.9163,-1.2167;-4.8811,2.2816,-1.1099;-3.7343,1.4463,-2.1968;-3.1582,2.7563,-1.1418;-4.7745,-.5926,-.0628;-4.6594,-1.3283,.738;-4.667,-1.1004,-1.0255;-5.7681,-.1372,.0003;-1.3005,-.1357,-.0097;.2092,-4.6514,-.5088;-.5576,-5.3456,-.8398;2.429,-4.2251,.3505;3.3931,-4.5938,.6918;1.4842,1.5409,-.0563;1.4286,2.2939,-1.2426;1.4611,2.2023,1.1857;1.3398,3.6847,-1.185;1.4456,1.7813,-2.1993;1.3758,3.5937,1.2359;1.4948,1.6169,2.0994;1.3155,4.3361,.0523;1.2899,4.2594,-2.1051;1.352,4.0972,2.1978;1.2491,5.4193,.0941;/R:/0/N:15,19,24,28,32,48,44,46,4,37,42,43,39,3,12,9,8,14,41,1,2,7,36,23/E:(1,2)(3,4,5)(7,8)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,21.3,22.3,23.2,24.4 opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 12 12 12 12 1 1 12 12 12 1 1 12 1 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 1 1 0 1 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 0 0 0 0 1 0 1 0 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -12.9400000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -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 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "Ph-TS1-3-6endo.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 2 2 3 3 4 4 4 7 7 8 8 8 9 9 9 12 12 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 41 41 42 42 43 43 44 44 46 46 48 2 9 39 3 7 5 37 6 37 39 8 36 12 14 41 10 11 12 13 14 15 19 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 42 43 44 45 46 47 48 49 48 50 51 1.4121 1.5077 1.3965 1.4058 1.4674 1.0867 1.3933 1.0862 1.3974 1.3966 1.3091 2.1343 2.0308 2.6512 1.4579 1.0974 1.0962 1.5201 1.0908 1.3856 1.492 1.4936 1.0987 1.0977 1.09 1.0991 1.097 1.0921 1.8355 1.8353 1.835 2.3295 1.095 1.0937 1.0936 1.0949 1.0935 1.0936 1.0936 1.0937 1.0949 1.0861 1.0872 1.4062 1.4072 1.3948 1.0856 1.3949 1.0857 1.3985 1.0859 1.3985 1.086 1.086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 9 1 1 3 2 2 5 6 6 37 2 2 8 7 1 1 1 10 10 11 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 3 3 4 1 1 4 8 8 42 41 41 44 41 41 46 42 42 48 43 43 48 44 44 46 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 9 9 9 9 9 9 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 37 37 37 39 39 39 41 41 41 42 42 42 43 43 43 44 44 44 46 46 46 48 48 48 9 39 39 3 7 7 5 37 37 37 39 39 8 36 36 41 10 11 12 11 12 12 13 14 14 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 4 38 38 4 40 40 42 43 43 44 45 45 46 47 47 48 49 49 48 50 50 46 51 51 118.9361 119.4816 121.5822 119.2251 119.4352 121.3322 119.0951 120.7742 120.1301 120.2484 119.8847 119.8664 130.0307 121.709 108.2411 138.6531 109.7034 109.9372 110.9591 106.9696 110.0946 109.0913 114.4839 123.497 115.3138 123.655 120.333 115.9717 109.1195 109.4008 114.0356 106.2796 108.8272 108.8898 108.8567 110.6669 112.6833 106.6043 108.6722 109.1549 104.7394 104.9294 113.7957 104.9435 113.3955 114.0653 110.207 109.3934 109.4855 109.4492 109.4846 108.7985 110.2669 109.4355 109.3453 109.5004 109.5124 108.7562 109.4365 109.4378 110.2626 108.7756 109.4552 109.4495 119.8144 119.8826 120.3025 120.8336 119.2663 119.9 120.3326 120.1513 119.4849 120.1089 119.3408 120.5475 120.1043 119.2652 120.6237 120.1353 119.7087 120.156 120.1114 119.7205 120.1675 120.0531 119.9815 119.9654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A89 A90 7 7 36 36 23 23 46 46 -1 -2 180.6421 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.4456 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 39 39 6 6 37 37 2 36 2 2 2 8 8 8 7 7 1 1 10 10 11 11 9 9 13 13 12 12 12 19 19 19 12 12 12 15 15 15 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36 36 8 8 43 43 8 8 42 42 41 41 45 45 41 41 47 47 42 42 49 49 43 43 50 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 41 41 41 41 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 46 46 46 46 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 23 23 23 23 23 23 41 41 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 42 42 42 42 43 43 43 43 44 44 44 44 46 46 46 46 48 48 48 48 48 48 48 48 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 36 8 36 4 38 4 38 3 38 3 38 1 40 1 40 41 41 24 28 32 24 28 32 42 43 13 14 13 14 13 14 15 19 15 19 16 17 18 16 17 18 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 44 45 44 45 46 47 46 47 48 49 48 49 48 50 48 50 46 51 46 51 44 51 44 51 179.7111 -1.278 -0.3577 178.6533 74.6622 -167.9713 -47.2062 -105.2675 12.099 132.864 0.3604 -179.7735 -179.7102 0.1559 -179.8821 -0.1678 1.1264 -179.1593 21.8967 -156.3124 -159.1138 22.6771 0.6942 -179.5422 -179.5945 0.1692 179.5573 -0.2054 -0.6909 179.5464 179.9175 0.0523 0.1648 -179.7004 -177.0815 1.3143 112.3276 -127.8286 -7.7929 -66.1156 53.7282 173.7639 -91.3442 86.6147 -37.9528 172.1902 -159.5925 50.5506 83.3109 -66.5461 -19.5273 162.8771 -169.1595 13.2449 -116.8354 127.2751 5.0745 60.8563 -55.0333 -177.2338 -117.3496 125.8064 3.2757 64.8766 -51.9675 -174.4982 55.0135 -65.3657 175.4948 -55.2356 -175.6147 65.2458 179.3979 59.0187 -60.1207 -54.5606 -175.0672 65.9036 55.6782 -64.8285 176.1424 -179.1992 60.2941 -58.735 -65.8848 175.0063 54.5638 -175.9866 64.9045 -55.538 59.3126 -59.7963 179.7613 177.4307 -1.9698 -0.5418 -179.9422 -177.606 1.4506 0.3702 179.4268 0.4669 -179.5561 179.86 -0.163 -0.1233 179.6098 -179.167 0.5661 -0.2169 179.8332 179.8063 -0.1437 0.0447 179.9946 -179.6873 0.2627 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 9.00e-02 1.00e-07 1.00e-07 2 2 Berny optimization. saddle point 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. -0.01591 0.00057 0.00161 0.00184 0.00203 0.00210 0.00310 0.00534 0.00630 0.00884 0.01244 0.01550 0.01688 0.01699 0.01745 0.01755 0.01783 0.01863 0.01889 0.02012 0.02186 0.02234 0.02283 0.02311 0.02406 0.02508 0.02645 0.02717 0.02733 0.02791 0.02796 0.02801 0.02966 0.03423 0.03457 0.04044 0.04108 0.04164 0.04205 0.04269 0.04673 0.04849 0.05324 0.05425 0.05472 0.05765 0.06060 0.07295 0.07425 0.07893 0.08404 0.08599 0.09079 0.09451 0.10834 0.11043 0.11169 0.11432 0.11449 0.11451 0.11559 0.11681 0.11711 0.12117 0.12142 0.12346 0.12491 0.12525 0.12549 0.12729 0.12769 0.12773 0.12841 0.12971 0.12983 0.13636 0.14308 0.14438 0.15113 0.15249 0.15285 0.15407 0.15891 0.16359 0.17631 0.18737 0.19094 0.19190 0.19335 0.19368 0.19383 0.19608 0.20919 0.21598 0.21646 0.21899 0.22234 0.24607 0.25948 0.28126 0.29002 0.29612 0.31468 0.32501 0.33015 0.33249 0.33417 0.33613 0.33870 0.33967 0.34228 0.34271 0.34319 0.34376 0.34542 0.34564 0.34590 0.34790 0.35013 0.35055 0.35091 0.35118 0.35183 0.35285 0.35972 0.36060 0.36125 0.36277 0.36333 0.36371 0.36404 0.36451 0.36617 0.36832 0.39907 0.41759 0.42210 0.42579 0.46047 0.46292 0.46815 0.46929 0.50703 0.50914 0.51806 0.63684 0.77677 R13 R14 A16 D48 D50 1 -0.72376 -0.38730 -0.25516 0.16181 0.15034 D46 A13 D51 A15 D54 Angle between quadratic step and forces= 78.87 degrees. 1 2 0.00030807 0.00000004 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.66842 2.84905 2.63891 2.65649 2.77306 2.05350 2.63298 2.05266 2.64075 2.63926 2.47386 4.03327 3.83757 5.01012 2.75499 2.07371 2.07147 2.87254 2.06135 2.61848 2.81949 2.82250 2.07629 2.07440 2.05984 2.07696 2.07299 2.06373 3.46854 3.46818 3.46756 4.40213 2.06927 2.06683 2.06659 2.06910 2.06650 2.06665 2.06652 2.06680 2.06900 2.05242 2.05454 2.65742 2.65926 2.63583 2.05145 2.63603 2.05159 2.64269 2.05212 2.64278 2.05218 2.05230 2.07583 2.08535 2.12201 2.08087 2.08454 2.11765 2.07860 2.10791 2.09667 2.09873 2.09238 2.09206 2.26946 2.12422 1.88916 2.41995 1.91469 1.91877 1.93660 1.86697 1.92151 1.90400 1.99812 2.15543 2.01261 2.15819 2.10021 2.02409 1.90449 1.90940 1.99030 1.85493 1.89939 1.90049 1.89991 1.93150 1.96669 1.86060 1.89669 1.90511 1.82805 1.83136 1.98611 1.83161 1.97913 1.99081 1.92348 1.90928 1.91088 1.91025 1.91087 1.89889 1.92452 1.91001 1.90843 1.91114 1.91135 1.89815 1.91003 1.91005 1.92444 1.89849 1.91035 1.91025 2.09116 2.09235 2.09968 2.10894 2.08159 2.09265 2.10020 2.09704 2.08541 2.09630 2.08289 2.10395 2.09622 2.08157 2.10528 2.09676 2.08931 2.09712 2.09634 2.08952 2.09732 2.09532 2.09407 2.09379 3.15280 3.14937 3.13655 -0.02231 -0.00624 3.11809 1.30310 -2.93165 -0.82390 -1.83727 0.21117 2.31891 0.00629 -3.13764 -3.13653 0.00272 -3.13953 -0.00293 0.01966 -3.12692 0.38217 -2.72817 -2.77706 0.39579 0.01212 -3.13360 -3.13452 0.00295 3.13387 -0.00358 -0.01206 3.13368 3.14015 0.00091 0.00288 -3.13636 -3.09066 0.02294 1.96049 -2.23103 -0.13601 -1.15393 0.93773 3.03275 -1.59426 1.51171 -0.66240 3.00529 -2.78541 0.88227 1.45405 -1.16145 -0.34082 2.84274 -2.95239 0.23117 -2.03916 2.22137 0.08857 1.06214 -0.96051 -3.09331 -2.04814 2.19574 0.05717 1.13231 -0.90700 -3.04557 0.96017 -1.14085 3.06296 -0.96404 -3.06506 1.13875 3.13108 1.03007 -1.04930 -0.95226 -3.05550 1.15023 0.97177 -1.13147 3.07426 -3.12762 1.05233 -1.02512 -1.14991 3.05444 0.95232 -3.07155 1.13280 -0.96932 1.03520 -1.04364 3.13743 3.09675 -0.03438 -0.00946 -3.14058 -3.09981 0.02532 0.00646 3.13159 0.00815 -3.13385 3.13915 -0.00284 -0.00215 3.13478 -3.12705 0.00988 -0.00378 3.13868 3.13821 -0.00251 0.00078 3.14150 -3.13613 0.00458 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 2.66842 2.84905 2.63891 2.65650 2.77306 2.05350 2.63298 2.05266 2.64075 2.63926 2.47388 4.03325 3.83751 5.01009 2.75499 2.07372 2.07147 2.87254 2.06135 2.61849 2.81949 2.82250 2.07630 2.07440 2.05984 2.07696 2.07298 2.06373 3.46854 3.46818 3.46756 4.40213 2.06927 2.06684 2.06659 2.06910 2.06650 2.06665 2.06653 2.06680 2.06900 2.05242 2.05454 2.65742 2.65926 2.63583 2.05145 2.63603 2.05159 2.64270 2.05212 2.64278 2.05218 2.05230 2.07582 2.08535 2.12201 2.08086 2.08454 2.11764 2.07860 2.10791 2.09666 2.09873 2.09238 2.09206 2.26942 2.12423 1.88920 2.41990 1.91468 1.91877 1.93659 1.86697 1.92151 1.90401 1.99813 2.15544 2.01259 2.15819 2.10019 2.02410 1.90447 1.90942 1.99030 1.85493 1.89939 1.90050 1.89988 1.93153 1.96668 1.86060 1.89668 1.90512 1.82804 1.83137 1.98613 1.83161 1.97912 1.99081 1.92348 1.90927 1.91088 1.91025 1.91087 1.89889 1.92452 1.91001 1.90843 1.91114 1.91135 1.89815 1.91003 1.91005 1.92445 1.89849 1.91035 1.91025 2.09116 2.09235 2.09968 2.10894 2.08159 2.09265 2.10020 2.09704 2.08541 2.09630 2.08288 2.10396 2.09621 2.08157 2.10528 2.09676 2.08931 2.09712 2.09634 2.08952 2.09732 2.09532 2.09407 2.09379 3.15280 3.14931 3.13654 -0.02231 -0.00624 3.11809 1.30308 -2.93166 -0.82391 -1.83730 0.21114 2.31890 0.00629 -3.13764 -3.13652 0.00273 -3.13954 -0.00293 0.01965 -3.12693 0.38213 -2.72830 -2.77710 0.39566 0.01212 -3.13360 -3.13451 0.00296 3.13387 -0.00358 -0.01206 3.13368 3.14015 0.00091 0.00288 -3.13636 -3.09050 0.02318 1.96047 -2.23105 -0.13606 -1.15405 0.93762 3.03260 -1.59433 1.51162 -0.66235 3.00533 -2.78535 0.88233 1.45411 -1.16140 -0.34078 2.84278 -2.95237 0.23118 -2.03872 2.22182 0.08898 1.06258 -0.96006 -3.09290 -2.04783 2.19603 0.05744 1.13262 -0.90671 -3.04530 0.96016 -1.14085 3.06296 -0.96404 -3.06506 1.13875 3.13107 1.03006 -1.04931 -0.95230 -3.05553 1.15020 0.97174 -1.13150 3.07423 -3.12766 1.05228 -1.02517 -1.14992 3.05443 0.95231 -3.07155 1.13279 -0.96932 1.03521 -1.04363 3.13744 3.09674 -0.03437 -0.00945 -3.14056 -3.09980 0.02532 0.00646 3.13158 0.00815 -3.13384 3.13913 -0.00286 -0.00215 3.13478 -3.12705 0.00989 -0.00379 3.13868 3.13820 -0.00251 0.00078 3.14150 -3.13613 0.00459 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001365 0.000308 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.949886e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 2 2 3 3 4 4 4 7 7 8 8 8 9 9 9 12 12 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 41 41 42 42 43 43 44 44 46 46 48 2 9 39 3 7 5 37 6 37 39 8 36 12 14 41 10 11 12 13 14 15 19 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 42 43 44 45 46 47 48 49 48 50 51 1.4121 1.5077 1.3965 1.4058 1.4674 1.0867 1.3933 1.0862 1.3974 1.3966 1.3091 2.1343 2.0308 2.6512 1.4579 1.0974 1.0962 1.5201 1.0908 1.3856 1.492 1.4936 1.0987 1.0977 1.09 1.0991 1.097 1.0921 1.8355 1.8353 1.835 2.3295 1.095 1.0937 1.0936 1.0949 1.0935 1.0936 1.0936 1.0937 1.0949 1.0861 1.0872 1.4062 1.4072 1.3948 1.0856 1.3949 1.0857 1.3985 1.0859 1.3985 1.086 1.086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 9 1 1 3 2 2 5 6 6 37 2 2 8 7 1 1 1 10 10 11 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 3 3 4 1 1 4 8 8 42 41 41 44 41 41 46 42 42 48 43 43 48 44 44 46 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 9 9 9 9 9 9 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 37 37 37 39 39 39 41 41 41 42 42 42 43 43 43 44 44 44 46 46 46 48 48 48 9 39 39 3 7 7 5 37 37 37 39 39 8 36 36 41 10 11 12 11 12 12 13 14 14 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 4 38 38 4 40 40 42 43 43 44 45 45 46 47 47 48 49 49 48 50 50 46 51 51 118.9361 119.4816 121.5822 119.2251 119.4352 121.3322 119.0951 120.7742 120.1301 120.2484 119.8847 119.8664 130.0307 121.709 108.2411 138.6531 109.7034 109.9372 110.9591 106.9696 110.0946 109.0913 114.4839 123.497 115.3138 123.655 120.333 115.9717 109.1195 109.4008 114.0356 106.2796 108.8272 108.8898 108.8567 110.6669 112.6833 106.6043 108.6722 109.1549 104.7394 104.9294 113.7957 104.9435 113.3955 114.0653 110.207 109.3934 109.4855 109.4492 109.4846 108.7985 110.2669 109.4355 109.3453 109.5004 109.5124 108.7562 109.4365 109.4378 110.2626 108.7756 109.4552 109.4495 119.8144 119.8826 120.3025 120.8336 119.2663 119.9 120.3326 120.1513 119.4849 120.1089 119.3408 120.5475 120.1043 119.2652 120.6237 120.1353 119.7087 120.156 120.1114 119.7205 120.1675 120.0531 119.9815 119.9654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A89 7 36 23 46 -1 180.6421 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 39 39 6 6 37 37 2 36 2 2 2 8 8 8 7 7 1 1 10 10 11 11 9 9 13 13 12 12 12 19 19 19 12 12 12 15 15 15 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36 36 8 8 43 43 8 8 42 42 41 41 45 45 41 41 47 47 42 42 49 49 43 43 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 41 41 41 41 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 46 46 46 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 23 23 23 23 23 23 41 41 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 42 42 42 42 43 43 43 43 44 44 44 44 46 46 46 46 48 48 48 48 48 48 48 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 36 8 36 4 38 4 38 3 38 3 38 1 40 1 40 41 41 24 28 32 24 28 32 42 43 13 14 13 14 13 14 15 19 15 19 16 17 18 16 17 18 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 44 45 44 45 46 47 46 47 48 49 48 49 48 50 48 50 46 51 46 51 44 51 44 179.7111 -1.278 -0.3577 178.6533 74.6622 -167.9713 -47.2062 -105.2675 12.099 132.864 0.3604 -179.7735 -179.7102 0.1559 -179.8821 -0.1678 1.1264 -179.1593 21.8967 -156.3124 -159.1138 22.6771 0.6942 -179.5422 -179.5945 0.1692 179.5573 -0.2054 -0.6909 179.5464 179.9175 0.0523 0.1648 -179.7004 -177.0815 1.3143 112.3276 -127.8286 -7.7929 -66.1156 53.7282 173.7639 -91.3442 86.6147 -37.9528 172.1902 -159.5925 50.5506 83.3109 -66.5461 -19.5273 162.8771 -169.1595 13.2449 -116.8354 127.2751 5.0745 60.8563 -55.0333 -177.2338 -117.3496 125.8064 3.2757 64.8766 -51.9675 -174.4982 55.0135 -65.3657 175.4948 -55.2356 -175.6147 65.2458 179.3979 59.0187 -60.1207 -54.5606 -175.0672 65.9036 55.6782 -64.8285 176.1424 -179.1992 60.2941 -58.735 -65.8848 175.0063 54.5638 -175.9866 64.9045 -55.538 59.3126 -59.7963 179.7613 177.4307 -1.9698 -0.5418 -179.9422 -177.606 1.4506 0.3702 179.4268 0.4669 -179.5561 179.86 -0.163 -0.1233 179.6098 -179.167 0.5661 -0.2169 179.8332 179.8063 -0.1437 0.0447 179.9946 -179.6873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0599074655 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.2126000 0.1533201 0.0973092 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= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 435 435 436 436 436 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 1 1 -1331.62456651881 -1331.62456652 1 1.234983170217e+03 -7.786888904533e+03 2.853125009648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3805695384. IVT= 616236 IEndB= 616236 NGot= 5502926848 MDV= 1740700397 LenX= 1740700397 LenY= 1740504591 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 86736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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. MDV= 5502925918 using IRadAn= 2. Defaulting to unpruned grid for atomic number 79. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=3805094907. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 86736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 3.07D-14 1.00D-09 XBig12= 6.02D+02 1.21D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 3.07D-14 1.00D-09 XBig12= 9.08D+01 1.40D+00. 153 vectors produced by pass 2 Test12= 3.07D-14 1.00D-09 XBig12= 8.19D-01 8.90D-02. 153 vectors produced by pass 3 Test12= 3.07D-14 1.00D-09 XBig12= 2.71D-03 4.06D-03. 153 vectors produced by pass 4 Test12= 3.07D-14 1.00D-09 XBig12= 3.39D-06 2.11D-04. 115 vectors produced by pass 5 Test12= 3.07D-14 1.00D-09 XBig12= 3.42D-09 4.56D-06. 11 vectors produced by pass 6 Test12= 3.07D-14 1.00D-09 XBig12= 2.86D-12 1.20D-07. 3 vectors produced by pass 7 Test12= 3.07D-14 1.00D-09 XBig12= 3.44D-15 5.42D-09. 1 vectors produced by pass 8 Test12= 3.07D-14 1.00D-09 XBig12= 3.20D-17 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 895 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 421.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 493.341 26.995 491.408 21.430 3.722 278.865 578.195 39.979 560.541 30.272 6.220 359.290 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11086.900S Tue Oct 4 17:58:58 2022 -10.21864 -10.21620 -10.21214 -10.21207 -10.21174 -10.21014 -10.20881 -10.20780 -10.20749 -10.20447 -10.20335 -10.20201 -10.20196 -10.20195 -10.20037 -10.19966 -10.19830 -10.19733 -6.61048 -4.77196 -4.77195 -4.76989 -4.17316 -2.36167 -2.34090 -2.34050 -0.89360 -0.87996 -0.86225 -0.82049 -0.79996 -0.79873 -0.77774 -0.76941 -0.74330 -0.73627 -0.72991 -0.72102 -0.72088 -0.67498 -0.65017 -0.62821 -0.61391 -0.60391 -0.57847 -0.56324 -0.55711 -0.53117 -0.50812 -0.50037 -0.49535 -0.47744 -0.47551 -0.47425 -0.47261 -0.46238 -0.45597 -0.45582 -0.45344 -0.44360 -0.44213 -0.43193 -0.42963 -0.42946 -0.42419 -0.42111 -0.41723 -0.41520 -0.40588 -0.40246 -0.39309 -0.38670 -0.37897 -0.37799 -0.37345 -0.37246 -0.36865 -0.36420 -0.35567 -0.34787 -0.34433 -0.32658 -0.31550 -0.31493 -0.30152 -0.28560 -0.27545 -0.26788 -0.26405 -0.25788 -0.24364 -0.11453 -0.05356 -0.04285 -0.03323 -0.02284 -0.01802 -0.01143 -0.01070 0.02110 0.03219 0.03756 0.05131 0.05505 0.06882 0.08519 0.08669 0.09028 0.09281 0.09684 0.09996 0.10487 0.11177 0.11328 0.11647 0.12290 0.12959 0.13407 0.13867 0.14204 0.14423 0.14625 0.14820 0.15191 0.15507 0.16093 0.16481 0.16833 0.16915 0.17214 0.17415 0.18068 0.18214 0.18323 0.19232 0.19716 0.19869 0.20484 0.21113 0.21506 0.22553 0.22888 0.24130 0.24768 0.25680 0.26404 0.27438 0.27589 0.28625 0.29102 0.30880 0.31364 0.31791 0.32616 0.32974 0.34029 0.35276 0.38224 0.38835 0.39507 0.40131 0.41540 0.44042 0.44822 0.46267 0.46605 0.47587 0.48658 0.49133 0.49476 0.50551 0.51511 0.52952 0.53537 0.53649 0.53974 0.54693 0.55501 0.55875 0.56764 0.57158 0.57573 0.57980 0.59448 0.59670 0.60364 0.60534 0.60966 0.61356 0.61576 0.61794 0.62190 0.62771 0.63048 0.64011 0.65232 0.65653 0.66228 0.66977 0.67366 0.67800 0.68620 0.68774 0.70074 0.70381 0.71354 0.71530 0.71814 0.72376 0.73332 0.73796 0.75716 0.75981 0.76659 0.77655 0.78278 0.79192 0.80117 0.80904 0.81403 0.81788 0.82289 0.82699 0.82911 0.83748 0.84275 0.84721 0.85315 0.85828 0.86899 0.86916 0.87149 0.87447 0.88070 0.88699 0.88785 0.89119 0.89302 0.89595 0.89870 0.90573 0.91213 0.91817 0.92476 0.92925 0.93330 0.93869 0.94145 0.94605 0.95134 0.95694 0.96087 0.97440 0.98766 0.99873 1.01065 1.02043 1.02510 1.02850 1.03540 1.03740 1.05327 1.05982 1.07802 1.08915 1.10739 1.12712 1.13526 1.14114 1.14466 1.15370 1.17680 1.18364 1.19214 1.21679 1.22410 1.22941 1.23814 1.25222 1.26294 1.27388 1.31040 1.32787 1.33482 1.34604 1.36875 1.38166 1.39947 1.40351 1.41509 1.41663 1.42732 1.42801 1.43743 1.44342 1.45218 1.45458 1.47016 1.47983 1.48686 1.48827 1.49755 1.53277 1.54159 1.57038 1.62204 1.63133 1.65735 1.67899 1.68102 1.70266 1.73791 1.76217 1.77271 1.77740 1.78548 1.79059 1.80178 1.80570 1.81199 1.82075 1.82381 1.84486 1.86141 1.86856 1.87143 1.88312 1.89622 1.90480 1.91430 1.92128 1.93603 1.93938 1.95749 1.97728 1.98377 2.01303 2.02123 2.03924 2.04038 2.05257 2.06818 2.08270 2.09852 2.10618 2.11594 2.12828 2.14210 2.14597 2.15327 2.17544 2.20113 2.20754 2.20844 2.20907 2.21459 2.21872 2.22386 2.23293 2.23904 2.24190 2.24518 2.24982 2.25679 2.25992 2.26537 2.28018 2.29169 2.29191 2.30030 2.30569 2.32898 2.36023 2.37517 2.39012 2.41852 2.44606 2.50175 2.51319 2.52430 2.53231 2.55322 2.57505 2.58798 2.62454 2.63014 2.64161 2.66303 2.68213 2.70462 2.71531 2.72836 2.73788 2.75199 2.75820 2.78199 2.79443 2.79608 2.87377 2.90147 2.95105 3.02950 3.05256 3.09216 3.17772 3.39379 3.42108 43.63526 43.70967 43.92606 87.90983 Mulliken charges: 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 42 43 44 45 46 47 48 49 50 51 C C C C H H C C C H H C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H C C C C H C H C H H H 0.126570 0.078414 -0.188847 -0.129177 0.183295 0.152734 -0.123419 -0.030245 -0.368352 0.189212 0.186622 -0.226890 0.199026 0.245086 -0.526468 0.202003 0.203998 0.190977 -0.518208 0.203855 0.199234 0.188009 0.656673 -0.656350 0.205471 0.218335 0.218685 -0.655892 0.205409 0.218402 0.218679 -0.657679 0.219247 0.218390 0.205387 -0.178669 -0.152477 0.152455 -0.208890 0.148639 0.065566 -0.151098 -0.155206 -0.138100 0.173055 -0.139315 0.174842 -0.128621 0.162091 0.162265 0.161279 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 12 14 15 19 23 24 28 32 36 37 39 41 42 43 44 46 48 C C C C C C C C C C C P C C C Au C C C C C C C C 0.126570 0.078414 -0.005552 0.023557 -0.123419 -0.030245 0.007482 -0.027863 0.245086 0.070510 0.072890 0.656673 -0.013860 -0.013403 -0.014654 -0.178669 -0.000022 -0.060251 0.065566 0.021956 0.019636 0.023990 0.022950 0.032658 1.00000 5.25426597e-01 1.66591859e+00 2.07550722e-01 4.93341092e+02 2.69946459e+01 4.91407801e+02 2.14303335e+01 3.72182307e+00 2.78864862e+02 -339.6851 -0.0015 -0.0011 -0.0004 3.2536 6.9179 9.9515 24.9131 28.4859 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -339.6844 24.8695 28.3016 32.1171 34.8328 50.1515 52.3958 66.1595 81.4092 86.4443 103.3358 115.5875 147.2429 161.2256 163.2077 164.7726 176.4490 186.0548 189.9906 193.2240 206.1452 216.6598 231.9084 240.1012 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