Gaussian 09 GINC-KIMIK2186 EGARCIAP Opt freq EM64L-G09RevD.01 8-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FOpt #p opt freq b3lyp genecp empiricaldispersion=gd3 scrf=(pcm,solvent=dichloromethane) nosymm scf=maxcyc=512 526.1705109999998 1 1 AuxInfo=1/0/N:18,15,28,47,24,26,43,45,22,23,41,42,38,21,40,16,33,35,32,36,37;3,7,11,1;2/E:(5,6)(7,8)(9,10)(11,12);(1,2,3);/CRV:1.3,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,20.1;;/rA:50nP4AuCHHHCHHHCHHHC3CHC3HHC3C3C3C3HC3HC3HHHNCHC3O1OC3HC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s1;s11;s11;s11;s2;s15;s16;s15;s18;s18;s16;s21;s21;s22;s22;s23;s23;s24s26;s24;s26;s28;;s16s32;s33;s33;s35;s35;s32s37;s38;s32;s40;s40;s41;s41;s42;s42;s43s45;s43;s45;s47;/rC:-.5171,.1177,-4.234;.3357,.2584,-2.043;-1.7087,1.4493,-4.667;-1.2159,2.4217,-4.576;-2.0724,1.3209,-5.6919;-2.5546,1.4199,-3.9742;-1.4368,-1.4368,-4.5783;-2.2721,-1.5274,-3.8778;-1.8202,-1.4391,-5.6041;-.7694,-2.2922,-4.4385;.7458,.1982,-5.5666;1.4523,-.6286,-5.45;.2689,.1334,-6.5502;1.2949,1.1412,-5.4907;1.0682,.3756,-.1027;.6558,-.7791,.7994;.8976,-1.7018,.2544;1.8245,1.4009,.3223;2.1202,2.2037,-.3483;2.1885,1.5212,1.3425;-.845,-.8244,1.0949;-1.6377,.3292,1.0277;-1.4474,-2.0383,1.4551;-3.0012,.2723,1.3275;-1.1831,1.271,.7376;-2.809,-2.0972,1.757;-.8508,-2.9476,1.4943;-3.5901,-.9392,1.6957;-3.6012,1.1763,1.2717;-3.2596,-3.0462,2.0331;-4.6501,-.9835,1.9286;1.4045,-.0475,3.2311;1.4746,-1.0185,2.117;1.157,-1.9849,2.526;2.9698,-1.0893,1.8771;3.6306,-1.6849,1.0971;3.5792,-.239,2.883;2.6023,.285,3.5944;2.8459,.9526,4.4127;.1665,.3687,3.9058;-.9257,-.4979,3.956;.0838,1.6298,4.4959;-2.1006,-.1031,4.5955;-.8604,-1.4918,3.49;-1.091,2.0245,5.1365;.9446,2.3129,4.4566;-2.1832,1.1584,5.1863;-2.9617,-.7859,4.6345;-1.1558,3.0188,5.602;-3.1096,1.4694,5.6905;/R:/0/N:18,3,7,11,28,47,24,26,43,45,22,23,41,42,38,15,21,40,16,33,35,2,32,36,37,1/E:(2,3,4)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.2,24.1,26.4 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-190996.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p opt freq b3lyp genecp empiricaldispersion=gd3 scrf=(pcm,solvent=dic 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=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=512,38=5,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-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=512,38=5,53=9/2 7/30=1/1,2,3,16 1/14=-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 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 31 197 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 1 14 12 1 12 16 16 12 1 12 12 12 12 1 12 1 12 1 1 1 30.9737634 196.9666000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 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 1 3 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 1 2 0 1 0 0 0 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 (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 1 1 1 1 2 3 3 3 7 7 7 11 11 11 15 15 16 16 16 18 18 21 21 22 22 23 23 24 24 26 26 28 32 32 32 33 33 35 35 37 38 40 40 41 41 42 42 43 43 45 45 47 2 3 7 11 15 4 5 6 8 9 10 12 13 14 16 18 17 21 33 19 20 22 23 24 25 26 27 28 29 28 30 31 33 38 40 34 35 36 37 38 39 41 42 43 44 45 46 47 48 47 49 50 2.3553 1.8387 1.8387 1.8377 2.0773 1.0939 1.095 1.0938 1.0939 1.0951 1.0939 1.0938 1.095 1.0938 1.5222 1.3431 1.0986 1.5302 1.5697 1.087 1.0899 1.4013 1.4022 1.3973 1.0852 1.3959 1.0883 1.3965 1.0864 1.3981 1.0863 1.0862 1.4795 1.2951 1.47 1.0964 1.516 1.1832 1.4513 1.3172 1.0838 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 3 7 1 1 1 4 4 5 1 1 1 8 8 9 1 1 1 12 12 13 2 2 16 15 15 15 17 17 21 15 15 19 16 16 22 21 21 24 21 21 26 22 22 28 23 23 28 24 24 26 33 33 38 16 16 16 32 32 34 33 33 36 35 32 32 37 32 32 41 40 40 43 40 40 45 41 41 47 42 42 47 43 43 45 1 1 1 1 1 1 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 16 16 16 16 16 16 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 28 28 28 32 32 32 33 33 33 33 33 33 35 35 35 37 38 38 38 40 40 40 41 41 41 42 42 42 43 43 43 45 45 45 47 47 47 3 7 11 7 11 11 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 16 18 18 17 21 33 21 33 33 19 20 20 22 23 23 24 25 25 26 27 27 28 29 29 28 30 30 26 31 31 38 40 40 32 34 35 34 35 35 36 37 37 38 37 39 39 41 42 42 43 44 44 45 46 46 47 48 48 47 49 49 45 50 50 114.2349 113.9406 115.0289 104.1277 104.0535 104.1824 109.4043 110.5328 109.419 109.3777 108.6366 109.4402 109.3949 110.6257 109.3927 109.4019 108.623 109.3708 109.4789 110.4538 109.4165 109.4101 108.659 109.3941 114.5303 122.4904 122.9696 106.4701 113.7447 118.1492 106.6718 99.9853 110.1798 121.4518 124.6473 113.8986 121.4086 119.7755 118.8126 120.5433 119.3613 120.0953 120.7413 119.8025 119.4549 120.2261 119.6069 120.1669 120.0356 119.7629 120.2004 119.637 120.2257 120.1367 109.6271 124.84 125.2732 120.4823 107.2461 112.8788 106.4888 101.3334 107.6756 132.742 106.0889 121.1546 107.2171 115.6142 125.2937 119.089 119.9972 120.0043 119.9985 120.0086 119.9808 120.0106 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 1 1 2 2 15 15 28 28 -1 -2 179.3845 estimate D2E/DX2|estimate D2E/DX2 179.9608 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 3 3 7 7 11 11 2 2 2 7 7 7 11 11 11 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 7 7 7 2 2 2 18 18 18 2 2 16 16 15 15 17 17 33 33 15 15 15 17 17 17 21 21 21 16 16 23 23 16 16 22 22 21 21 25 25 21 21 27 27 22 22 29 29 23 23 30 30 38 38 38 40 40 40 33 33 40 40 33 33 38 38 16 16 32 32 34 34 33 36 35 35 32 32 42 42 32 32 41 41 40 40 44 44 40 40 46 46 41 41 48 48 42 42 49 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 35 35 37 37 40 40 40 40 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 45 45 45 45 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 18 18 18 18 21 21 21 21 21 21 33 33 33 33 33 33 33 33 33 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 28 33 33 33 33 33 33 38 38 38 38 40 40 40 40 35 35 35 35 35 35 37 37 38 38 41 41 41 41 42 42 42 42 43 43 43 43 45 45 45 45 47 47 47 47 47 47 47 47 16 18 16 18 16 18 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 17 21 33 17 21 33 19 20 19 20 22 23 22 23 22 23 32 34 35 32 34 35 32 34 35 24 25 24 25 26 27 26 27 28 29 28 29 28 30 28 30 26 31 26 31 24 31 24 31 16 34 35 16 34 35 37 39 37 39 41 42 41 42 36 37 36 37 36 37 38 38 32 39 43 44 43 44 45 46 45 46 47 48 47 48 47 49 47 49 45 50 45 50 43 50 43 50 114.5117 -64.1437 -4.7923 176.5524 -125.0613 56.2834 59.9988 -179.4993 -58.9104 -175.0983 -54.5963 65.9926 -66.2265 54.2754 174.8643 58.6197 179.2042 -60.2514 -66.4711 54.1133 174.6577 -175.2478 -54.6634 65.881 59.8534 -179.6065 -59.1261 -174.4229 -53.8828 66.5976 -65.5916 54.9486 175.4289 50.8534 -66.3329 162.1537 -130.2578 112.5559 -18.9575 -2.3612 177.0417 178.8373 -1.7598 -24.7533 155.922 -141.8225 38.8529 110.5451 -68.7795 68.5323 -169.6253 -51.1966 -176.5892 -54.7468 63.6818 -64.5611 57.2812 175.7099 -178.6986 1.4354 0.6323 -179.2336 178.6144 -1.7932 -0.7278 178.8646 -0.1271 179.9215 179.7379 -0.2135 0.3163 179.9327 -179.2775 0.3388 -0.2944 -179.9911 179.6567 -0.0399 0.2005 179.8974 -179.4141 0.2828 -128.7789 109.0116 -3.4629 56.8251 -65.3843 -177.8589 3.0537 -177.5898 177.4198 -3.2238 27.742 -152.2633 -145.7891 34.2056 -48.4174 133.0026 -178.6666 2.7534 69.7604 -108.8196 -1.2787 179.94 -1.0781 179.523 -179.9729 -0.052 0.0323 179.9532 -179.9798 -0.0055 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 0.0311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 282 300 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 24 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00293 0.00384 0.00577 0.00655 0.00659 0.00742 0.00854 0.01111 0.01225 0.01326 0.01445 0.01685 0.01788 0.01867 0.02099 0.02116 0.02120 0.02125 0.02130 0.02131 0.02137 0.02145 0.02153 0.02153 0.02156 0.02160 0.02194 0.02221 0.02256 0.02299 0.02585 0.02838 0.02955 0.03125 0.03326 0.04088 0.04194 0.04715 0.05512 0.05860 0.05869 0.05880 0.05961 0.05995 0.06000 0.06176 0.06677 0.07148 0.07783 0.08214 0.10161 0.10794 0.14739 0.15087 0.15368 0.15927 0.15988 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16005 0.16013 0.16015 0.16025 0.16062 0.16067 0.16140 0.16182 0.16210 0.16259 0.16329 0.17810 0.18226 0.21080 0.21793 0.21994 0.22003 0.22039 0.22477 0.22830 0.23283 0.23361 0.23415 0.23470 0.23697 0.24061 0.24922 0.25335 0.26544 0.26927 0.27615 0.29566 0.29916 0.31797 0.32705 0.33542 0.33716 0.33721 0.33804 0.33924 0.34043 0.34226 0.34228 0.34242 0.34285 0.34366 0.34371 0.34375 0.34379 0.34382 0.34437 0.34514 0.35013 0.35162 0.35229 0.35250 0.35255 0.35418 0.35619 0.36662 0.37307 0.41775 0.42053 0.42494 0.42742 0.45432 0.45728 0.46010 0.46225 0.46465 0.46561 0.47017 0.48706 0.55134 0.57205 0.58928 0.61256 0.65342 1.13475 0.00000000e+00 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 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 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 4.44693 3.47454 3.47433 3.47398 3.93110 2.06717 2.06940 2.06708 2.06707 2.06934 2.06714 2.06689 2.06956 2.06689 2.87491 2.53739 2.07746 2.89093 2.96921 2.05404 2.05916 2.64679 2.64776 2.63717 2.04912 2.63861 2.05705 2.64021 2.05269 2.64075 2.05291 2.05283 2.80367 2.45566 2.72286 2.07022 2.86250 2.23512 2.75160 2.48563 2.04746 2.63679 2.63520 2.63134 2.04883 2.63722 2.05052 2.64347 2.05005 2.63869 2.05053 2.05133 1.99913 1.98394 2.01259 1.81314 1.81616 1.81583 1.91234 1.92608 1.90982 1.90977 1.89625 1.90929 1.91009 1.92632 1.91149 1.90999 1.89565 1.91001 1.90982 1.92766 1.91091 1.90944 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0.00007 0.00004 0.00012 0.00009 0.00007 0.00011 0.00008 0.00006 0.00011 0.00008 0.00006 -0.00003 -0.00006 -0.00001 -0.00003 0.00003 0.00004 0.00001 0.00001 0.00000 0.00002 0.00002 0.00004 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00010 -0.00009 -0.00002 -0.00009 -0.00008 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00003 0.00005 0.00004 0.00006 0.00002 0.00007 -0.00002 0.00004 0.00003 0.00009 -0.00005 0.00000 0.00004 0.00004 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00005 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 4.44693 3.47453 3.47433 3.47397 3.93107 2.06717 2.06941 2.06708 2.06707 2.06934 2.06714 2.06688 2.06956 2.06689 2.87492 2.53739 2.07746 2.89092 2.96920 2.05404 2.05916 2.64679 2.64776 2.63718 2.04912 2.63861 2.05705 2.64021 2.05269 2.64075 2.05291 2.05283 2.80368 2.45566 2.72290 2.07023 2.86248 2.23512 2.75159 2.48564 2.04747 2.63680 2.63518 2.63134 2.04884 2.63723 2.05052 2.64347 2.05006 2.63869 2.05054 2.05134 1.99920 1.98376 2.01266 1.81316 1.81613 1.81588 1.91234 1.92608 1.90982 1.90977 1.89626 1.90929 1.91006 1.92637 1.91146 1.91000 1.89565 1.91002 1.90985 1.92767 1.91089 1.90945 1.89623 1.90945 1.99562 2.13295 2.15454 1.85325 1.98775 2.07027 1.86146 1.75242 1.91058 2.11936 2.18112 1.98266 2.12031 2.08734 2.07527 2.10368 2.08455 2.09487 2.10650 2.08974 2.08694 2.09799 2.08729 2.09786 2.09421 2.09065 2.09831 2.08865 2.09793 2.09661 1.91496 2.19445 2.17363 2.07924 1.87203 1.98703 1.87165 1.76651 1.87601 2.31682 1.85342 2.11260 1.87248 2.01553 2.18116 2.08642 2.07854 2.06916 2.13532 2.06653 2.10731 2.10926 2.06804 2.10013 2.11440 2.09887 2.08464 2.09967 2.09616 2.08564 2.10128 2.10139 2.09055 2.09123 3.12393 3.13898 2.03543 -1.11349 -0.03951 3.09476 -2.13456 0.99971 1.06322 -3.11595 -1.01414 -3.04584 -0.94183 1.15998 -1.14978 0.95423 3.05604 1.02163 3.12464 -1.05461 -1.16241 0.94060 3.04454 -3.05866 -0.95564 1.14829 1.02892 3.13194 -1.04756 -3.04970 -0.94668 1.15701 -1.15565 0.94737 3.05106 1.06152 -0.98155 3.01413 -2.06722 2.17289 -0.11461 -0.02839 3.12375 3.09937 -0.03168 -0.53365 2.63268 -2.57197 0.59437 1.82973 -1.28712 1.11720 -3.03848 -0.96544 3.12477 -1.03091 1.04212 -1.20433 0.92317 2.99621 -3.10420 0.02276 0.01282 3.13978 3.10454 -0.03797 -0.01296 3.12772 -0.00420 3.12728 -3.13108 0.00040 0.00446 3.14103 -3.13623 0.00035 -0.00448 3.13890 -3.13590 0.00748 0.00435 -3.13903 -3.13220 0.00760 -2.24926 1.90623 -0.05682 0.91011 -1.21759 3.10255 0.04486 -3.10979 -3.11426 0.01428 0.99325 -2.12981 -2.12803 1.03210 -0.86810 2.30227 -3.12079 0.04957 1.20266 -1.91016 -0.02852 3.13774 -0.00950 -3.13880 -3.11567 0.01148 0.00665 3.13381 3.12513 0.02097 0.00271 -3.10145 -0.00870 3.12992 -3.13584 0.00278 -0.01004 -3.13569 3.09379 -0.03186 0.00152 3.13697 -3.13707 -0.00162 0.00807 -3.12738 3.13357 -0.00187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001434 0.000266 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.700737e-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 1 1 1 1 2 3 3 3 7 7 7 11 11 11 15 15 16 16 16 18 18 21 21 22 22 23 23 24 24 26 26 28 32 32 32 33 33 35 35 37 38 40 40 41 41 42 42 43 43 45 45 47 2 3 7 11 15 4 5 6 8 9 10 12 13 14 16 18 17 21 33 19 20 22 23 24 25 26 27 28 29 28 30 31 33 38 40 34 35 36 37 38 39 41 42 43 44 45 46 47 48 47 49 50 2.3532 1.8386 1.8385 1.8383 2.0802 1.0939 1.0951 1.0939 1.0938 1.095 1.0939 1.0937 1.0952 1.0937 1.5213 1.3427 1.0993 1.5298 1.5712 1.0869 1.0897 1.4006 1.4011 1.3955 1.0843 1.3963 1.0885 1.3971 1.0862 1.3974 1.0864 1.0863 1.4836 1.2995 1.4409 1.0955 1.5148 1.1828 1.4561 1.3153 1.0835 1.3953 1.3945 1.3924 1.0842 1.3956 1.0851 1.3989 1.0848 1.3963 1.0851 1.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 3 7 1 1 1 4 4 5 1 1 1 8 8 9 1 1 1 12 12 13 2 2 16 15 15 15 17 17 21 15 15 19 16 16 22 21 21 24 21 21 26 22 22 28 23 23 28 24 24 26 33 33 38 16 16 16 32 32 34 33 33 36 35 32 32 37 32 32 41 40 40 43 40 40 45 41 41 47 42 42 47 43 43 45 1 1 1 1 1 1 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 16 16 16 16 16 16 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 28 28 28 32 32 32 33 33 33 33 33 33 35 35 35 37 38 38 38 40 40 40 41 41 41 42 42 42 43 43 43 45 45 45 47 47 47 3 7 11 7 11 11 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 16 18 18 17 21 33 21 33 33 19 20 20 22 23 23 24 25 25 26 27 27 28 29 29 28 30 30 26 31 31 38 40 40 32 34 35 34 35 35 36 37 37 38 37 39 39 41 42 42 43 44 44 45 46 46 47 48 48 47 49 49 45 50 50 114.5418 113.6711 115.3131 103.8854 104.0582 104.0391 109.5691 110.3565 109.4245 109.422 108.6473 109.3943 109.4399 110.37 109.5201 109.4344 108.6129 109.4357 109.4248 110.447 109.4873 109.403 108.6459 109.4042 114.3414 122.208 123.4463 106.1835 113.8892 118.618 106.6536 100.4072 109.4678 121.4301 124.9693 113.5982 121.4852 119.5953 118.9046 120.5316 119.4356 120.0275 120.6933 119.7321 119.5746 120.2057 119.5933 120.1984 119.989 119.7863 120.224 119.6712 120.2026 120.1261 109.7191 125.732 124.5406 119.132 107.2589 113.8448 107.239 101.2139 107.4909 132.7444 106.1927 121.0435 107.2852 115.4815 124.9709 119.5434 119.0934 118.5533 122.3444 118.4028 120.7419 120.8501 118.4908 120.3261 121.1474 120.2575 119.4399 120.3024 120.1 119.498 120.3957 120.4008 119.7792 119.8191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 2 15 28 -1 178.9948 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 3 3 7 7 11 11 2 2 2 7 7 7 11 11 11 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 7 7 7 2 2 2 18 18 18 2 2 16 16 15 15 17 17 33 33 15 15 15 17 17 17 21 21 21 16 16 23 23 16 16 22 22 21 21 25 25 21 21 27 27 22 22 29 29 23 23 30 30 38 38 38 40 40 40 33 33 40 40 33 33 38 38 16 16 32 32 34 34 33 36 35 35 32 32 42 42 32 32 41 41 40 40 44 44 40 40 46 46 41 41 48 48 42 42 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 35 35 37 37 40 40 40 40 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 45 45 45 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 18 18 18 18 21 21 21 21 21 21 33 33 33 33 33 33 33 33 33 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 28 33 33 33 33 33 33 38 38 38 38 40 40 40 40 35 35 35 35 35 35 37 37 38 38 41 41 41 41 42 42 42 42 43 43 43 43 45 45 45 45 47 47 47 47 47 47 47 16 18 16 18 16 18 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 17 21 33 17 21 33 19 20 19 20 22 23 22 23 22 23 32 34 35 32 34 35 32 34 35 24 25 24 25 26 27 26 27 28 29 28 29 28 30 28 30 26 31 26 31 24 31 24 31 16 34 35 16 34 35 37 39 37 39 41 42 41 42 36 37 36 37 36 37 38 38 32 39 43 44 43 44 45 46 45 46 47 48 47 48 47 49 47 49 45 50 45 50 43 50 43 116.6328 -63.7953 -2.2582 177.3137 -122.2967 57.2752 60.9142 -178.5344 -58.1098 -174.5083 -53.9569 66.4677 -65.8753 54.6761 175.1006 58.5412 179.0337 -60.4209 -66.5957 53.8968 174.4423 -175.2428 -54.7503 65.7951 58.9661 179.4584 -60.0075 -174.7281 -54.2357 66.2984 -66.2088 54.2836 174.8176 60.8188 -56.2404 172.6961 -118.4388 124.5021 -6.5614 -1.625 178.9807 177.5755 -1.8189 -30.5797 150.8392 -147.366 34.0529 104.8323 -73.7488 64.004 -174.0972 -55.3196 179.0297 -59.0715 59.7061 -69.0096 52.8892 171.6668 -177.8558 1.3075 0.7348 179.8981 177.8748 -2.1776 -0.7429 179.2046 -0.2406 179.1788 -179.399 0.0204 0.2552 179.967 -179.6924 0.0193 -0.2577 179.8459 -179.6735 0.4301 0.2503 -179.8533 -179.4602 0.4363 -128.8675 109.2238 -3.2546 52.1505 -69.7583 177.7633 2.5709 -178.1775 -178.4322 0.8193 56.9075 -122.0322 -121.9292 59.1312 -49.7393 131.906 -178.8072 2.8382 68.9057 -109.4489 -1.6313 179.779 -0.5468 -179.8418 -178.5161 0.6567 0.3815 179.5542 179.0578 1.2044 0.1546 -177.6988 -0.4984 179.3322 -179.6702 0.1604 -0.575 -179.6611 177.2601 -1.8261 0.0872 179.7356 -179.742 -0.0935 0.462 -179.1863 179.5399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 3 7 11 15 16 18 21 22 23 24 26 28 33 35 38 40 41 42 43 45 47 4 5 6 8 9 10 12 13 14 17 19 20 25 27 29 30 31 34 39 44 46 48 49 50 32 1 36 37 6-31G(d) 2 SDD 1 15 No pseudopotential on this center. 2 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 3 6 No pseudopotential on this center. 4 1 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 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 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 7 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 8 No pseudopotential on this center. 37 8 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 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 1 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 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 50 50 50 1.00e+00 60 F Grimme-D3 -0.0658481136 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 0 526.1705109999998 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3.263600 4.313499 2.075921 1.083471 0.000000 7.849462 5.690727 8.442845 8.466097 9.494012 7.950863 8.479860 7.989811 9.525005 8.527032 9.241799 9.293684 10.180836 9.273391 3.949783 3.290888 4.247800 3.989274 4.901153 3.509966 3.215630 3.219548 3.980067 3.971954 3.206982 4.612224 4.489374 4.609080 4.458418 5.454707 5.446435 1.440875 2.602721 2.938917 3.729840 4.886125 3.582037 2.426522 2.753766 0.000000 8.357410 6.352605 8.958735 9.127897 9.956439 8.364062 8.708680 8.088220 9.743029 8.723804 9.865948 9.895564 10.746068 10.032204 4.820905 3.836052 4.638607 5.142921 6.102037 4.775728 3.304356 3.365475 3.591916 3.695456 3.735779 3.904559 4.108886 3.952158 4.253822 4.584620 4.651883 2.445039 3.201314 3.054845 4.495477 5.579202 4.547069 3.488604 3.825400 1.395330 0.000000 7.895289 5.822789 8.217052 8.101098 9.286286 7.691366 8.724734 8.242378 9.715914 8.928027 9.294765 9.490615 10.210678 9.208775 4.226258 4.036644 5.103603 4.001428 4.681987 3.558672 3.940007 3.477150 4.928069 4.160244 3.077382 5.434393 5.595338 5.102919 4.324732 6.369361 5.857354 2.437516 3.655051 4.211811 4.625645 5.772253 4.272690 3.064335 3.054670 1.394485 2.444082 0.000000 8.872295 7.058796 9.231914 9.416271 10.195824 8.504102 9.159561 8.422684 10.133132 9.300861 10.501029 10.644114 11.309575 10.683180 5.759695 4.910972 5.755458 6.093457 6.955903 5.806354 4.076032 3.717179 4.284856 3.572835 4.074589 4.162159 4.981596 3.809049 3.838870 4.791649 4.230239 3.711714 4.518512 4.388053 5.850682 6.940029 5.845524 4.696703 4.848133 2.394620 1.392443 2.804130 0.000000 8.559551 6.571441 9.337949 9.591740 10.303545 8.786028 8.751983 8.144385 9.802401 8.641386 10.022143 9.944438 10.902590 10.266852 5.051983 3.816574 4.400425 5.511755 6.544317 5.153529 3.327305 3.768460 3.249966 4.093754 4.332642 3.623074 3.523021 4.028319 4.829765 4.116644 4.735533 2.670298 3.040646 2.532165 4.292923 5.269396 4.528048 3.682633 4.172013 2.160794 1.084193 3.423179 2.159323 0.000000 8.453622 6.600939 8.531681 8.444245 9.559580 7.860666 9.186578 8.581568 10.119225 9.502761 9.981932 10.282799 10.817756 9.931158 5.285479 5.076763 6.142101 5.182229 5.768997 4.868999 4.612375 3.829218 5.454461 4.059073 3.497846 5.621031 6.263211 4.994063 3.927521 6.515989 5.527943 3.710381 4.853853 5.258376 5.955007 7.099913 5.638460 4.394370 4.269666 2.397667 2.807111 1.395557 2.425590 3.891246 0.000000 7.715511 5.608526 8.014013 7.766464 9.102099 7.594448 8.749302 8.382424 9.723782 8.971688 8.976704 9.191658 9.922435 8.770814 3.975682 4.141832 5.207478 3.433425 3.951296 2.924490 4.357328 3.917439 5.515714 4.794755 3.265890 6.172635 6.134488 5.864003 4.918782 7.155096 6.674221 2.651663 3.824155 4.597782 4.519601 5.612079 4.027056 2.944451 2.850140 2.156395 3.421029 1.085088 3.888536 4.310257 2.165991 0.000000 8.918294 7.172018 9.028749 9.093524 10.005469 8.261936 9.389971 8.663126 10.315915 9.674381 10.556291 10.826257 11.344386 10.636822 5.959726 5.443388 6.419208 6.110377 6.813253 5.845028 4.666364 3.934472 5.172636 3.764135 3.968032 5.046741 5.995963 4.376225 3.661220 5.800104 4.726033 4.201806 5.200961 5.327470 6.467791 7.601018 6.301490 5.061030 5.029090 2.761112 2.420476 2.419068 1.398866 3.408162 1.396336 3.409259 0.000000 9.442512 7.754361 9.806660 10.083427 10.718393 9.028175 9.539378 8.729389 10.486186 9.655840 11.117754 11.242045 11.879916 11.383176 6.578431 5.597451 6.328239 7.034916 7.924943 6.787078 4.605851 4.319281 4.499402 3.894968 4.851055 4.095082 5.146602 3.769648 4.166536 4.507379 3.962493 4.586278 5.230678 4.904857 6.589295 7.624091 6.675950 5.585834 5.765521 3.379761 2.144926 3.888949 1.084841 2.481661 3.409009 4.973236 2.159885 0.000000 8.730135 6.998147 8.603503 8.413420 9.617417 7.921798 9.581864 8.996628 10.458750 9.995335 10.229646 10.624330 11.032831 10.098076 5.825593 5.851495 6.940959 5.586661 5.995581 5.316776 5.427802 4.487036 6.359639 4.662663 3.969021 6.487724 7.214455 5.719694 4.308775 7.410616 6.178318 4.582993 5.737430 6.240602 6.751225 7.878971 6.350387 5.129345 4.885878 3.382792 3.892187 2.148552 3.410260 4.976309 1.085092 2.491330 2.158800 4.307596 0.000000 9.520196 7.938520 9.465148 9.543561 10.395092 8.619406 9.929655 9.137604 10.798247 10.287733 11.211882 11.548659 11.939978 11.307684 6.890204 6.414987 7.377855 7.064130 7.704931 6.849372 5.512864 4.648800 5.929706 4.201142 4.692352 5.588024 6.802673 4.736527 3.869421 6.266605 4.853285 5.287237 6.259117 6.348117 7.548084 8.675250 7.379942 6.128714 6.038406 3.846607 3.401224 3.401064 2.154885 4.302936 2.153035 4.306486 1.085520 2.485377 2.485155 0.000000 0.2439185 0.1008817 0.0851195 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= 460 460 460 460 460 MxSgAt= 50 MxSgA2= 50. 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= 456 456 456 456 456 MxSgAt= 50 MxSgA2= 50. 1 -6.27372785e-01 7.17124777e-02 2.78034824e+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 15 79 6 1 1 1 6 1 1 1 6 1 1 1 6 6 1 6 1 1 6 6 6 6 1 6 1 6 1 1 1 7 6 1 6 8 8 6 1 6 6 6 6 1 6 1 6 1 1 1 -0.000186910 0.000189465 0.000093719 -0.000084284 -0.000083276 0.000140105 0.000124480 -0.000042377 -0.000003902 -0.000025117 -0.000017453 0.000011160 -0.000028623 -0.000057795 0.000034695 0.000023085 -0.000009497 0.000016347 0.000023734 -0.000002179 0.000006869 -0.000042079 0.000019499 0.000001176 0.000056655 0.000090512 0.000005257 -0.000041540 -0.000012561 0.000001474 -0.000019766 -0.000049837 -0.000022260 -0.000043643 0.000041706 0.000081910 0.000044017 -0.000023624 -0.000019318 0.000085329 0.000011528 -0.000063958 0.000196254 0.000182940 0.000050719 -0.000967711 0.000774499 0.000289570 0.000164450 -0.000097286 0.000346754 -0.000049191 -0.000194022 0.000196303 0.000015983 -0.000040249 0.000024741 -0.000059089 -0.000255107 0.000144913 -0.001575256 0.001186139 -0.007782708 0.000527765 -0.001058171 -0.001562927 -0.003156119 -0.002063150 -0.009207872 0.000247783 -0.000420260 -0.001265653 0.000019100 -0.000342287 0.000858900 -0.000081743 -0.001519947 -0.002067836 -0.000093409 -0.000406517 -0.000039709 -0.000025094 0.000587681 -0.000468199 0.000138525 -0.000101120 0.000276786 0.000067072 0.000039425 0.000072231 0.000081986 -0.000034889 0.000089337 -0.023352886 0.003950598 0.008491425 -0.000303221 -0.002984922 -0.000197309 0.001490623 0.000014041 -0.000500378 0.000516769 0.000238486 0.000574959 -0.000485079 -0.000015900 -0.000020604 -0.000699558 0.000273307 -0.001563840 0.005687717 0.002760559 0.003551670 0.000397345 -0.001442425 -0.000140481 0.004382753 -0.000713022 -0.002167165 0.006278813 -0.017797735 0.002190917 0.014702217 0.010832226 -0.001402564 -0.004380041 -0.005001477 0.001615100 -0.001484818 0.013343963 0.012757486 0.000732753 0.007234778 0.003938397 -0.008710944 -0.003532761 -0.000692860 -0.009338846 0.002443694 0.004106942 0.009399007 0.005145941 -0.001534060 0.001992346 -0.008618874 -0.004739387 0.007838406 -0.002422273 -0.004506877 0.023352886 0.004136402 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1496.91950840225 -1496.91950901807 -0.000000615824 -1496.91950902459 -0.000000006516 -1496.91950902584 -0.000000001251 -1496.91950902630 -0.000000000460 -1496.91950902631 -0.000000000016 -1496.91950903 6 1.399188276002e+03 -8.884669982160e+03 3.266554511597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=4673449337. IVT= 931778 IEndB= 931778 NGot= 5502926848 MDV= 880401060 LenX= 880401060 LenY= 880183438 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 96141 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT70108.400S Mon Jul 8 13:08:56 2024 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 P Au C H H H C H H H C H H H C C H C H H C C C C H C H C H H H N C H C O O C H C C C C H C H C H H H 0.634750 -0.278464 -0.653005 0.212317 0.198355 0.211985 -0.655206 0.212712 0.198700 0.211818 -0.654945 0.212828 0.198382 0.213107 -0.025338 -0.199524 0.217609 -0.417450 0.173116 0.110006 0.150973 -0.164179 -0.238858 -0.134810 0.181266 -0.123827 0.157589 -0.135531 0.154825 0.155923 0.154031 -0.420466 -0.123356 0.270910 0.600431 -0.333108 -0.394050 0.381625 0.287045 0.294517 -0.146550 -0.166031 -0.141607 0.182414 -0.144769 0.179046 -0.120490 0.170985 0.174785 0.169513 1.00000 -10.38878 -10.30746 -10.27614 -10.23906 -10.22802 -10.22662 -10.21821 -10.21797 -10.21717 -10.21272 -10.20055 -10.19922 -10.19813 -10.19759 -10.19676 -10.19594 -10.19573 -10.19564 -10.19509 -10.18282 -6.59768 -4.75930 -4.75929 -4.75661 -4.16061 -2.34798 -2.32796 -2.32755 -1.21596 -1.12915 -1.05436 -0.89582 -0.88217 -0.85426 -0.80303 -0.79847 -0.79170 -0.78440 -0.76097 -0.75552 -0.72927 -0.71425 -0.71413 -0.70165 -0.68232 -0.64897 -0.63812 -0.62175 -0.60335 -0.60276 -0.58065 -0.57068 -0.56323 -0.55082 -0.53031 -0.52678 -0.51121 -0.50549 -0.49796 -0.48392 -0.47559 -0.47095 -0.46807 -0.46440 -0.46278 -0.46102 -0.45327 -0.44936 -0.44918 -0.44476 -0.43413 -0.42626 -0.42321 -0.42320 -0.41105 -0.40912 -0.40054 -0.39313 -0.38979 -0.38033 -0.37399 -0.36523 -0.36407 -0.36252 -0.36001 -0.35475 -0.34893 -0.32817 -0.31239 -0.30284 -0.30207 -0.29227 -0.28651 -0.27660 -0.26626 -0.26256 -0.25325 -0.24561 -0.11235 -0.06407 -0.04010 -0.03676 -0.02953 -0.02389 -0.01736 -0.01199 -0.00813 0.01202 0.02767 0.04384 0.05206 0.05932 0.06118 0.06849 0.07717 0.08954 0.09712 0.09980 0.10106 0.10268 0.10660 0.11254 0.11457 0.11756 0.12191 0.12591 0.12947 0.13561 0.14021 0.14305 0.14545 0.15194 0.15781 0.16092 0.16501 0.16735 0.16922 0.17471 0.18073 0.18387 0.18605 0.18963 0.19160 0.20067 0.20759 0.21186 0.21630 0.22744 0.23472 0.23909 0.24482 0.25470 0.26714 0.27348 0.27691 0.27990 0.28705 0.29147 0.29733 0.30539 0.31632 0.32072 0.32914 0.34492 0.35499 0.37110 0.37787 0.39876 0.40013 0.40636 0.41630 0.43050 0.44779 0.46262 0.47038 0.47690 0.48446 0.49700 0.50277 0.50728 0.51831 0.52178 0.52968 0.53318 0.53833 0.54143 0.55559 0.56051 0.56830 0.57201 0.57814 0.58265 0.58781 0.59001 0.59202 0.60210 0.60461 0.60989 0.61432 0.61736 0.62056 0.62813 0.63090 0.63449 0.64036 0.65705 0.65859 0.66981 0.67746 0.68357 0.68571 0.69446 0.70024 0.70658 0.71360 0.72065 0.72722 0.73099 0.73742 0.73938 0.75330 0.75653 0.77127 0.77681 0.78601 0.78860 0.80517 0.80775 0.81266 0.81630 0.82034 0.82514 0.83169 0.83372 0.83843 0.84522 0.84886 0.85242 0.86097 0.86250 0.86806 0.87231 0.87377 0.88234 0.88724 0.89319 0.89555 0.89878 0.90343 0.91260 0.91936 0.92874 0.93255 0.93487 0.93620 0.94366 0.95269 0.95551 0.95819 0.96623 0.98106 0.98753 0.99326 1.00664 1.01277 1.01793 1.02613 1.02716 1.02957 1.03595 1.04739 1.05411 1.06617 1.08722 1.09076 1.09565 1.11781 1.12105 1.12499 1.14978 1.16142 1.17780 1.19485 1.20330 1.21160 1.21368 1.23750 1.24669 1.25383 1.25762 1.26489 1.29862 1.31953 1.32459 1.33117 1.33730 1.34490 1.35473 1.36345 1.38175 1.39304 1.39774 1.41334 1.42825 1.42962 1.44266 1.44875 1.46272 1.46278 1.46928 1.46971 1.48406 1.48603 1.49383 1.51405 1.54545 1.55733 1.57651 1.61799 1.62910 1.63648 1.65860 1.66164 1.67855 1.68543 1.68766 1.69041 1.71035 1.71306 1.75103 1.76381 1.77624 1.78046 1.79317 1.79881 1.80397 1.80488 1.81865 1.83719 1.84984 1.86640 1.87161 1.88185 1.88649 1.89159 1.91519 1.91951 1.93543 1.94226 1.96214 1.97294 1.97529 2.01639 2.02266 2.03661 2.04083 2.05653 2.07135 2.08765 2.09687 2.10777 2.11193 2.12228 2.12727 2.13932 2.14991 2.15439 2.17601 2.17919 2.19248 2.20387 2.21224 2.21355 2.21880 2.22299 2.22918 2.23795 2.24704 2.24796 2.25434 2.25918 2.26364 2.26695 2.26906 2.27441 2.28459 2.30317 2.31458 2.32854 2.34458 2.38186 2.38595 2.41384 2.45932 2.48487 2.50771 2.51657 2.55482 2.56051 2.58025 2.58916 2.60463 2.63737 2.63874 2.64602 2.65615 2.68545 2.69090 2.69668 2.70886 2.71513 2.72257 2.73106 2.73868 2.76289 2.77792 2.81423 2.82035 2.84683 2.87604 2.89027 2.94447 3.01053 3.03803 3.06150 3.06697 3.18718 3.38988 3.40032 43.65499 43.70880 43.93407 87.91178 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 P Au C H H H C H H H C H H H C C H C H H C C C C H C H C H H H N C H C O O C H C C C C H C H C H H H 0.633388 -0.281285 -0.652734 0.212097 0.198359 0.211894 -0.655297 0.213284 0.198358 0.212332 -0.654645 0.213204 0.198025 0.213015 -0.010834 -0.214859 0.216402 -0.426833 0.173810 0.104337 0.145412 -0.165723 -0.202029 -0.137318 0.177882 -0.136271 0.150623 -0.137594 0.150416 0.151153 0.149720 -0.402926 -0.108707 0.271302 0.591434 -0.331637 -0.392639 0.387083 0.290927 0.228981 -0.125949 -0.140841 -0.139185 0.180148 -0.146314 0.185294 -0.112678 0.172953 0.174375 0.170091 1.00000 -8.25742013e-01 3.07810175e-01 2.95589598e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0988 0.7824 7.5131 7.8399 -156.8185 -154.8182 -69.5379 3.5912 17.1115 0.1525 -29.7603 -27.7600 57.5203 3.5912 17.1115 0.1525 -25.3297 35.2124 -262.6944 -0.2082 40.3242 -16.2231 20.0916 45.4674 -49.8160 7.4496 -3811.1493 -1561.4862 -8271.2984 156.9478 -246.9657 54.7177 98.9375 148.8935 98.1916 -884.4736 -1885.7779 -1763.8913 86.3450 -90.9654 0.6905 0 -1496.919509 5.96E-9 4.949E-6 -22.1260395,-20.6388921,42.7649316,2.669997,12.7219611,0.1133982 C01 [X(C21H24Au1N1O2P1)] -0.6629794 0.4799391 1.7837259 0.000001236 0.000002908 -0.000006859 0.000007045 -0.000003948 0.000006473 0.000006570 0.000002475 -0.000001688 0.000008124 0.000000956 -0.000000037 0.000007087 0.000003508 -0.000001982 0.000006315 0.000002876 -0.000001809 0.000001090 0.000004357 0.000001064 0.000002147 0.000004305 -0.000000057 0.000001240 0.000000830 -0.000000275 0.000001865 0.000000994 -0.000000304 0.000003228 -0.000003462 0.000002704 0.000004843 0.000000265 0.000000683 0.000006829 0.000000505 -0.000000092 0.000004845 0.000000524 0.000002514 -0.000000271 -0.000005738 -0.000005798 -0.000011541 -0.000004101 0.000011034 -0.000001440 -0.000001187 0.000001128 0.000001793 -0.000002139 0.000002404 0.000002952 -0.000002880 0.000002900 0.000001129 -0.000002932 -0.000001066 0.000003361 0.000003919 0.000001179 0.000002551 -0.000001597 -0.000002594 -0.000001542 0.000001816 -0.000000345 -0.000002149 0.000001866 0.000000498 0.000001488 0.000003031 0.000000997 -0.000004124 0.000003282 -0.000002796 -0.000008062 -0.000001198 0.000000311 -0.000004437 0.000005650 -0.000003132 0.000000612 0.000004697 -0.000003380 -0.000004332 0.000003205 -0.000001729 -0.000002708 0.000007035 -0.000003108 0.000002372 -0.000012187 -0.000003166 -0.000002444 0.000002295 -0.000020024 -0.000001301 -0.000004931 0.000005945 -0.000007330 -0.000002237 0.000010140 -0.000000708 -0.000009576 0.000000701 -0.000001150 -0.000008612 0.000004029 -0.000002227 -0.000006098 0.000007255 -0.000000900 -0.000002631 0.000002197 -0.000011984 0.000018394 0.000004937 -0.000003347 0.000002493 -0.000000229 0.000012313 -0.000015283 -0.000006677 -0.000005925 0.000003578 0.000000718 -0.000000994 -0.000006030 -0.000002093 -0.000002271 -0.000006238 0.000000717 0.000000114 0.000001066 0.000002559 0.000000114 0.000002295 -0.000001474 -0.000007527 0.000002708 -0.000001362 0.000000023 0.000005408 0.000000387 -0.000002572 0.000005765 -0.000001404 526.1705109999998 AuxInfo=1/0/N:18,15,28,47,24,26,43,45,22,23,41,42,38,21,40,16,33,35,32,36,37;3,7,11,1;2/E:(5,6)(7,8)(9,10)(11,12);(1,2,3);/CRV:1.3,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,20.1;;/rA:50nP4AuCHHHCHHHCHHHC3CHC3HHC3C3C3C3HC3HC3HHHNCHC3O1OC3HC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s1;s11;s11;s11;s2;s15;s16;s15;s18;s18;s16;s21;s21;s22;s22;s23;s23;s24s26;s24;s26;s28;;s16s32;s33;s33;s35;s35;s32s37;s38;s32;s40;s40;s41;s41;s42;s42;s43s45;s43;s45;s47;/rC:-.6169,.3034,-4.016;.381,.2883,-1.8849;-1.7093,1.7469,-4.3375;-1.1265,2.6701,-4.2687;-2.1561,1.6719,-5.3345;-2.5028,1.7774,-3.5852;-1.6989,-1.1484,-4.3347;-2.4909,-1.1846,-3.5811;-2.1472,-1.0782,-5.3313;-1.1085,-2.0666,-4.2651;.5548,.3058,-5.4326;1.1928,-.581,-5.3785;.008,.3033,-6.3814;1.1883,1.196,-5.3806;1.2329,.2588,.0127;.8059,-.9206,.8735;1.1306,-1.8242,.338;2.0975,1.2004,.4237;2.4098,2.0084,-.2327;2.5575,1.2377,1.4108;-.7085,-1.039,1.0551;-1.5358,.0912,1.0552;-1.2849,-2.3002,1.2555;-2.9093,-.0356,1.267;-1.0985,1.0717,.9026;-2.6588,-2.4304,1.4677;-.6564,-3.1889,1.245;-3.4748,-1.2959,1.4765;-3.5348,.8524,1.2773;-3.0903,-3.4155,1.621;-4.5436,-1.3943,1.6438;1.3659,-.1132,3.3177;1.5179,-1.1394,2.257;1.1491,-2.0864,2.6661;3.026,-1.2418,2.1601;3.7447,-1.8837,1.4743;3.5599,-.353,3.1825;2.5355,.2234,3.773;2.7099,.9334,4.5725;.1173,.4218,3.7982;-.8456,-.4522,4.304;-.0927,1.7981,3.7188;-2.0592,.077,4.7353;-.6576,-1.5191,4.3472;-1.3103,2.3127,4.166;.6641,2.4437,3.2852;-2.2912,1.4548,4.6677;-2.8239,-.5886,5.1215;-1.4932,3.3806,4.1067;-3.2417,1.8585,5.0021;/R:/0/N:18,3,7,11,28,47,24,26,43,45,22,23,41,42,38,15,21,40,16,33,35,2,32,36,37,1/E:(2,3,4)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.2,24.1,26.4 Gaussian 09 GINC-KIMIK2186 EGARCIAP 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 0 526.1705109999998 AuxInfo=1/0/N:18,15,28,47,24,26,43,45,22,23,41,42,38,21,40,16,33,35,32,36,37;3,7,11,1;2/E:(5,6)(7,8)(9,10)(11,12);(1,2,3);/CRV:1.3,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,20.1;;/rA:50nP4AuCHHHCHHHCHHHC3CHC3HHC3C3C3C3HC3HC3HHHNCHC3O1OC3HC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s1;s11;s11;s11;s2;s15;s16;s15;s18;s18;s16;s21;s21;s22;s22;s23;s23;s24s26;s24;s26;s28;;s16s32;s33;s33;s35;s35;s32s37;s38;s32;s40;s40;s41;s41;s42;s42;s43s45;s43;s45;s47;/rC:-.6169,.3034,-4.016;.381,.2883,-1.8849;-1.7093,1.7469,-4.3375;-1.1265,2.6701,-4.2687;-2.1561,1.6719,-5.3345;-2.5028,1.7774,-3.5852;-1.6989,-1.1484,-4.3347;-2.4909,-1.1846,-3.5811;-2.1472,-1.0782,-5.3313;-1.1085,-2.0666,-4.265;.5548,.3058,-5.4326;1.1928,-.581,-5.3785;.008,.3033,-6.3814;1.1883,1.196,-5.3806;1.2329,.2588,.0127;.8059,-.9206,.8735;1.1306,-1.8242,.338;2.0975,1.2004,.4237;2.4098,2.0084,-.2327;2.5575,1.2377,1.4108;-.7085,-1.039,1.0551;-1.5358,.0912,1.0552;-1.2849,-2.3002,1.2555;-2.9093,-.0356,1.267;-1.0985,1.0717,.9026;-2.6589,-2.4304,1.4677;-.6564,-3.1889,1.245;-3.4748,-1.2959,1.4765;-3.5347,.8524,1.2773;-3.0903,-3.4155,1.621;-4.5436,-1.3943,1.6438;1.3659,-.1132,3.3177;1.5179,-1.1394,2.257;1.1491,-2.0864,2.6661;3.026,-1.2418,2.1601;3.7447,-1.8837,1.4743;3.5599,-.353,3.1825;2.5355,.2234,3.773;2.7099,.9334,4.5725;.1173,.4218,3.7982;-.8456,-.4522,4.304;-.0927,1.7981,3.7188;-2.0592,.077,4.7353;-.6576,-1.5191,4.3472;-1.3103,2.3127,4.166;.6641,2.4437,3.2852;-2.2912,1.4548,4.6677;-2.8239,-.5886,5.1215;-1.4932,3.3806,4.1067;-3.2417,1.8585,5.0021;/R:/0/N:18,3,7,11,28,47,24,26,43,45,22,23,41,42,38,15,21,40,16,33,35,2,32,36,37,1/E:(2,3,4)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.2,24.1,26.4 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 31 197 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 1 14 12 1 12 16 16 12 1 12 12 12 12 1 12 1 12 1 1 1 30.9737634 196.9666000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 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 1 3 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 1 2 0 1 0 0 0 0 1 0 0 0 0 1 0 1 0 1 1 1 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -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 -4.5500000 -3.6000000 -1.0000000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -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: "/scratch/Gau-190997.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 1 1 1 1 2 3 3 3 7 7 7 11 11 11 15 15 16 16 16 18 18 21 21 22 22 23 23 24 24 26 26 28 32 32 32 33 33 35 35 37 38 40 40 41 41 42 42 43 43 45 45 47 2 3 7 11 15 4 5 6 8 9 10 12 13 14 16 18 17 21 33 19 20 22 23 24 25 26 27 28 29 28 30 31 33 38 40 34 35 36 37 38 39 41 42 43 44 45 46 47 48 47 49 50 2.3532 1.8386 1.8385 1.8383 2.0802 1.0939 1.0951 1.0939 1.0938 1.095 1.0939 1.0937 1.0952 1.0937 1.5213 1.3427 1.0993 1.5298 1.5712 1.0869 1.0897 1.4006 1.4011 1.3955 1.0843 1.3963 1.0885 1.3971 1.0862 1.3974 1.0864 1.0863 1.4836 1.2995 1.4409 1.0955 1.5148 1.1828 1.4561 1.3153 1.0835 1.3953 1.3945 1.3924 1.0842 1.3956 1.0851 1.3989 1.0848 1.3963 1.0851 1.0855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 3 7 1 1 1 4 4 5 1 1 1 8 8 9 1 1 1 12 12 13 2 2 16 15 15 15 17 17 21 15 15 19 16 16 22 21 21 24 21 21 26 22 22 28 23 23 28 24 24 26 33 33 38 16 16 16 32 32 34 33 33 36 35 32 32 37 32 32 41 40 40 43 40 40 45 41 41 47 42 42 47 43 43 45 1 1 1 1 1 1 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 16 16 16 16 16 16 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 28 28 28 32 32 32 33 33 33 33 33 33 35 35 35 37 38 38 38 40 40 40 41 41 41 42 42 42 43 43 43 45 45 45 47 47 47 3 7 11 7 11 11 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 16 18 18 17 21 33 21 33 33 19 20 20 22 23 23 24 25 25 26 27 27 28 29 29 28 30 30 26 31 31 38 40 40 32 34 35 34 35 35 36 37 37 38 37 39 39 41 42 42 43 44 44 45 46 46 47 48 48 47 49 49 45 50 50 114.5418 113.6711 115.3131 103.8854 104.0582 104.0391 109.5691 110.3565 109.4245 109.422 108.6473 109.3943 109.4399 110.37 109.5201 109.4344 108.6129 109.4357 109.4248 110.447 109.4873 109.403 108.6459 109.4042 114.3414 122.208 123.4463 106.1835 113.8892 118.618 106.6536 100.4072 109.4678 121.4301 124.9693 113.5982 121.4852 119.5953 118.9046 120.5316 119.4356 120.0275 120.6933 119.7321 119.5746 120.2057 119.5933 120.1984 119.989 119.7863 120.224 119.6712 120.2026 120.1261 109.7191 125.732 124.5406 119.132 107.2589 113.8448 107.239 101.2139 107.4909 132.7444 106.1927 121.0435 107.2852 115.4815 124.9709 119.5434 119.0934 118.5533 122.3444 118.4028 120.7419 120.8501 118.4908 120.3261 121.1474 120.2575 119.4399 120.3024 120.1 119.498 120.3957 120.4008 119.7792 119.8191 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 2 2 15 15 28 28 -1 -2 178.9948 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8514 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 3 3 7 7 11 11 2 2 2 7 7 7 11 11 11 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 7 7 7 2 2 2 18 18 18 2 2 16 16 15 15 17 17 33 33 15 15 15 17 17 17 21 21 21 16 16 23 23 16 16 22 22 21 21 25 25 21 21 27 27 22 22 29 29 23 23 30 30 38 38 38 40 40 40 33 33 40 40 33 33 38 38 16 16 32 32 34 34 33 36 35 35 32 32 42 42 32 32 41 41 40 40 44 44 40 40 46 46 41 41 48 48 42 42 49 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 35 35 37 37 40 40 40 40 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 45 45 45 45 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 18 18 18 18 21 21 21 21 21 21 33 33 33 33 33 33 33 33 33 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 28 33 33 33 33 33 33 38 38 38 38 40 40 40 40 35 35 35 35 35 35 37 37 38 38 41 41 41 41 42 42 42 42 43 43 43 43 45 45 45 45 47 47 47 47 47 47 47 47 16 18 16 18 16 18 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 17 21 33 17 21 33 19 20 19 20 22 23 22 23 22 23 32 34 35 32 34 35 32 34 35 24 25 24 25 26 27 26 27 28 29 28 29 28 30 28 30 26 31 26 31 24 31 24 31 16 34 35 16 34 35 37 39 37 39 41 42 41 42 36 37 36 37 36 37 38 38 32 39 43 44 43 44 45 46 45 46 47 48 47 48 47 49 47 49 45 50 45 50 43 50 43 50 116.6328 -63.7953 -2.2582 177.3137 -122.2967 57.2752 60.9142 -178.5344 -58.1098 -174.5083 -53.9569 66.4677 -65.8753 54.6761 175.1006 58.5412 179.0337 -60.4209 -66.5957 53.8968 174.4423 -175.2428 -54.7503 65.7951 58.9661 179.4584 -60.0075 -174.7281 -54.2357 66.2984 -66.2088 54.2836 174.8176 60.8188 -56.2404 172.6961 -118.4388 124.5021 -6.5614 -1.625 178.9807 177.5755 -1.8189 -30.5797 150.8392 -147.366 34.0529 104.8323 -73.7488 64.004 -174.0972 -55.3196 179.0297 -59.0715 59.7061 -69.0096 52.8892 171.6668 -177.8558 1.3075 0.7348 179.8981 177.8748 -2.1776 -0.7429 179.2046 -0.2406 179.1788 -179.399 0.0204 0.2552 179.967 -179.6924 0.0193 -0.2577 179.8459 -179.6735 0.4301 0.2503 -179.8533 -179.4602 0.4363 -128.8675 109.2238 -3.2546 52.1505 -69.7583 177.7633 2.5709 -178.1775 -178.4322 0.8193 56.9075 -122.0322 -121.9292 59.1312 -49.7393 131.906 -178.8072 2.8382 68.9057 -109.4489 -1.6313 179.779 -0.5468 -179.8418 -178.5161 0.6567 0.3815 179.5542 179.0578 1.2044 0.1546 -177.6988 -0.4984 179.3322 -179.6702 0.1604 -0.575 -179.6611 177.2601 -1.8261 0.0872 179.7356 -179.742 -0.0935 0.462 -179.1863 179.5399 -0.1084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00127 0.00204 0.00263 0.00281 0.00412 0.00560 0.00788 0.01177 0.01221 0.01298 0.01454 0.01531 0.01668 0.01708 0.01741 0.01765 0.01774 0.01778 0.01916 0.02131 0.02192 0.02251 0.02292 0.02372 0.02445 0.02543 0.02590 0.02705 0.02739 0.02799 0.02825 0.02841 0.02955 0.03083 0.03613 0.03719 0.03951 0.04050 0.04166 0.04205 0.04209 0.04287 0.04446 0.04594 0.04883 0.05184 0.05419 0.06019 0.06515 0.06901 0.07523 0.08231 0.09267 0.09689 0.10604 0.11026 0.11154 0.11222 0.11415 0.11426 0.11621 0.11712 0.11814 0.11844 0.12095 0.12172 0.12250 0.12525 0.12560 0.12842 0.12855 0.13007 0.13081 0.13208 0.13368 0.13687 0.14623 0.14943 0.15121 0.15210 0.17206 0.17679 0.18283 0.18770 0.18855 0.19247 0.19405 0.19437 0.20287 0.21260 0.21517 0.21619 0.21648 0.22524 0.22926 0.23942 0.24253 0.25536 0.26380 0.29997 0.30268 0.31221 0.33122 0.33351 0.33760 0.34049 0.34079 0.34112 0.34208 0.34344 0.34424 0.34490 0.34511 0.34969 0.35001 0.35047 0.35542 0.36062 0.36106 0.36151 0.36339 0.36448 0.36509 0.36686 0.36732 0.36867 0.37035 0.37957 0.41852 0.42318 0.42433 0.43561 0.44664 0.47070 0.47121 0.47484 0.47850 0.50933 0.51757 0.52301 0.55575 0.59887 0.61153 0.99850 Angle between quadratic step and forces= 74.37 degrees. 1 2 0.00033959 0.00000006 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 4.44693 3.47454 3.47433 3.47398 3.93110 2.06717 2.06940 2.06708 2.06707 2.06934 2.06714 2.06689 2.06956 2.06689 2.87491 2.53739 2.07746 2.89093 2.96921 2.05404 2.05916 2.64679 2.64776 2.63717 2.04912 2.63861 2.05705 2.64021 2.05269 2.64075 2.05291 2.05283 2.80367 2.45566 2.72286 2.07022 2.86250 2.23512 2.75160 2.48563 2.04746 2.63679 2.63520 2.63134 2.04883 2.63722 2.05052 2.64347 2.05005 2.63869 2.05053 2.05133 1.99913 1.98394 2.01259 1.81314 1.81616 1.81583 1.91234 1.92608 1.90982 1.90977 1.89625 1.90929 1.91009 1.92632 1.91149 1.90999 1.89565 1.91001 1.90982 1.92766 1.91091 1.90944 1.89623 1.90946 1.99563 2.13293 2.15454 1.85325 1.98774 2.07027 1.86146 1.75244 1.91057 2.11936 2.18113 1.98266 2.12032 2.08733 2.07528 2.10367 2.08455 2.09488 2.10650 2.08972 2.08697 2.09799 2.08730 2.09786 2.09420 2.09067 2.09830 2.08866 2.09793 2.09660 1.91496 2.19444 2.17364 2.07925 1.87202 1.98697 1.87167 1.76652 1.87607 2.31683 1.85341 2.11261 1.87248 2.01553 2.18115 2.08643 2.07857 2.06915 2.13531 2.06652 2.10734 2.10923 2.06806 2.10009 2.11442 2.09889 2.08462 2.09967 2.09614 2.08563 2.10130 2.10139 2.09054 2.09124 3.12405 3.13900 2.03563 -1.11344 -0.03941 3.09471 -2.13448 0.99964 1.06315 -3.11601 -1.01421 -3.04574 -0.94172 1.16008 -1.14974 0.95428 3.05608 1.02174 3.12473 -1.05454 -1.16231 0.94068 3.04459 -3.05856 -0.95557 1.14834 1.02915 3.13214 -1.04733 -3.04958 -0.94659 1.15712 -1.15556 0.94743 3.05114 1.06149 -0.98158 3.01412 -2.06715 2.17297 -0.11452 -0.02836 3.12380 3.09928 -0.03174 -0.53372 2.63264 -2.57202 0.59434 1.82967 -1.28716 1.11708 -3.03857 -0.96551 3.12466 -1.03099 1.04207 -1.20445 0.92309 2.99615 -3.10417 0.02282 0.01282 3.13981 3.10450 -0.03801 -0.01297 3.12771 -0.00420 3.12726 -3.13110 0.00036 0.00445 3.14102 -3.13622 0.00034 -0.00450 3.13890 -3.13589 0.00751 0.00437 -3.13903 -3.13217 0.00761 -2.24916 1.90631 -0.05680 0.91020 -1.21751 3.10256 0.04487 -3.10978 -3.11423 0.01430 0.99322 -2.12986 -2.12807 1.03203 -0.86812 2.30219 -3.12077 0.04954 1.20263 -1.91024 -0.02847 3.13774 -0.00954 -3.13883 -3.11569 0.01146 0.00666 3.13381 3.12515 0.02102 0.00270 -3.10143 -0.00870 3.12994 -3.13584 0.00280 -0.01004 -3.13568 3.09377 -0.03187 0.00152 3.13698 -3.13709 -0.00163 0.00806 -3.12739 3.13356 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 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-0.00033 -0.00028 -0.00055 -0.00047 -0.00053 -0.00041 -0.00033 -0.00039 -0.00035 -0.00027 -0.00034 0.00002 0.00003 0.00002 -0.00007 -0.00007 -0.00007 -0.00004 -0.00004 0.00006 0.00006 0.00008 0.00004 0.00010 0.00006 0.00007 0.00004 0.00015 0.00011 0.00007 0.00013 0.00009 0.00006 0.00015 0.00011 0.00008 -0.00005 -0.00007 -0.00002 -0.00004 0.00005 0.00005 0.00002 0.00001 0.00000 0.00002 0.00002 0.00005 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 -0.00015 -0.00015 -0.00003 -0.00011 -0.00012 0.00001 0.00000 -0.00004 -0.00004 -0.00007 0.00005 0.00007 0.00009 0.00011 0.00004 0.00010 -0.00001 0.00005 0.00008 0.00014 -0.00005 0.00000 0.00004 0.00007 0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00005 0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 -0.00003 -0.00001 -0.00005 0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 4.44695 3.47453 3.47432 3.47396 3.93106 2.06716 2.06941 2.06708 2.06707 2.06934 2.06714 2.06688 2.06956 2.06690 2.87493 2.53740 2.07746 2.89091 2.96914 2.05404 2.05916 2.64679 2.64776 2.63718 2.04912 2.63861 2.05705 2.64021 2.05269 2.64076 2.05291 2.05283 2.80369 2.45565 2.72290 2.07023 2.86250 2.23512 2.75159 2.48564 2.04747 2.63680 2.63516 2.63134 2.04884 2.63724 2.05052 2.64348 2.05006 2.63869 2.05054 2.05134 1.99926 1.98368 2.01264 1.81317 1.81609 1.81596 1.91233 1.92607 1.90983 1.90977 1.89626 1.90929 1.91002 1.92641 1.91146 1.91000 1.89564 1.91002 1.90989 1.92769 1.91083 1.90946 1.89623 1.90944 1.99564 2.13293 2.15454 1.85323 1.98773 2.07026 1.86146 1.75245 1.91059 2.11936 2.18113 1.98266 2.12032 2.08734 2.07527 2.10368 2.08455 2.09486 2.10650 2.08975 2.08694 2.09799 2.08729 2.09786 2.09421 2.09065 2.09832 2.08865 2.09793 2.09661 1.91496 2.19445 2.17362 2.07925 1.87206 1.98706 1.87162 1.76650 1.87598 2.31682 1.85342 2.11261 1.87248 2.01553 2.18116 2.08642 2.07854 2.06916 2.13533 2.06652 2.10731 2.10926 2.06803 2.10014 2.11440 2.09887 2.08464 2.09967 2.09616 2.08564 2.10128 2.10139 2.09055 2.09123 3.12391 3.13893 2.03559 -1.11336 -0.03934 3.09489 -2.13441 0.99983 1.06307 -3.11612 -1.01431 -3.04606 -0.94206 1.15975 -1.14992 0.95408 3.05589 1.02139 3.12440 -1.05482 -1.16268 0.94033 3.04430 -3.05892 -0.95591 1.14806 1.02860 3.13167 -1.04786 -3.04999 -0.94692 1.15673 -1.15591 0.94716 3.05081 1.06151 -0.98155 3.01414 -2.06722 2.17291 -0.11459 -0.02840 3.12376 3.09934 -0.03169 -0.53364 2.63268 -2.57193 0.59440 1.82974 -1.28712 1.11723 -3.03846 -0.96543 3.12479 -1.03090 1.04213 -1.20429 0.92320 2.99623 -3.10422 0.02275 0.01281 3.13977 3.10455 -0.03796 -0.01295 3.12773 -0.00420 3.12728 -3.13108 0.00040 0.00446 3.14103 -3.13622 0.00035 -0.00448 3.13890 -3.13590 0.00748 0.00435 -3.13903 -3.13220 0.00760 -2.24931 1.90616 -0.05683 0.91008 -1.21763 3.10256 0.04487 -3.10982 -3.11427 0.01423 0.99327 -2.12979 -2.12797 1.03215 -0.86807 2.30230 -3.12079 0.04959 1.20271 -1.91010 -0.02852 3.13774 -0.00951 -3.13876 -3.11568 0.01146 0.00665 3.13379 3.12514 0.02097 0.00271 -3.10146 -0.00870 3.12992 -3.13582 0.00280 -0.01004 -3.13570 3.09380 -0.03185 0.00153 3.13698 -3.13707 -0.00161 0.00807 -3.12739 3.13357 -0.00188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.002320 0.000340 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.165439e-08 Grimme-D3 -0.0658707885 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 2.353211 0.000000 1.838645 3.537298 0.000000 2.434043 3.691553 1.093897 0.000000 2.445532 4.500136 1.095081 1.786750 0.000000 2.432044 3.663963 1.093853 1.777162 1.786408 0.000000 1.838538 3.520208 2.895395 3.861728 3.027057 3.125426 0.000000 2.432153 3.646164 3.126832 4.146440 3.368421 2.962006 1.093846 0.000000 2.445594 4.487444 3.026716 4.027515 2.750186 3.365984 1.095049 1.786819 0.000000 2.433268 3.664608 3.861303 4.736731 4.027189 4.145198 1.093881 1.776761 1.786862 0.000000 1.838349 3.551962 2.898661 3.125843 3.037307 3.863567 2.898199 3.863407 3.037589 3.123837 0.000000 2.431708 3.690474 3.863256 4.144817 4.036418 4.736520 3.126234 4.143007 3.377131 2.956816 1.093749 0.000000 2.446541 4.511984 3.034903 3.369298 2.766336 4.036774 3.034784 4.037322 2.766961 3.367794 1.095164 1.786487 0.000000 2.432559 3.700753 3.128495 2.960941 3.378411 4.145512 3.863415 4.737276 4.037307 4.142972 1.093750 1.776943 1.786502 0.000000 4.433287 2.080249 5.458514 5.450720 6.486496 5.404260 5.429183 5.372698 6.463092 5.402692 5.487507 5.456329 6.510526 5.474291 0.000000 5.237351 3.041506 6.371584 6.562683 7.350798 6.173064 5.783747 5.548197 6.873561 5.602056 6.429124 6.273131 7.400569 6.613626 1.521337 0.000000 5.151481 3.156853 6.532892 6.820105 7.429854 6.447034 5.504302 5.374393 6.591061 5.124505 6.178028 5.850447 7.137027 6.467407 2.110761 1.099346 0.000000 5.280468 3.017929 6.120443 5.879799 7.174433 6.129183 6.524743 6.540669 7.505333 6.552561 6.121740 6.136507 7.174978 5.875084 1.342731 2.523713 3.176492 0.000000 5.136258 3.131249 5.821079 5.406626 6.854855 5.951993 6.608624 6.739778 7.502652 6.726387 5.777354 5.887659 6.817801 5.352818 2.122851 3.517922 4.080583 1.086949 0.000000 6.356082 4.062040 7.176933 6.919499 8.240503 7.131476 7.538023 7.501566 8.541326 7.521525 7.190998 7.159884 8.251763 6.928173 2.160423 2.831095 3.544280 1.089662 1.821291 0.000000 5.246552 3.404706 6.151690 6.501837 7.090233 5.716963 5.481150 4.969178 6.546594 5.433226 6.744921 6.724217 7.590547 7.071824 2.557307 1.529815 2.124347 3.645109 4.546333 3.997055 0.000000 5.158176 3.515265 5.643879 5.929732 6.611505 5.031092 5.533078 4.902633 6.521481 5.757108 6.819677 7.020621 7.598134 7.075358 2.963167 2.557389 3.360431 3.850924 4.571911 4.265648 1.400622 0.000000 5.917240 4.397450 6.916754 7.432697 7.743698 6.445333 5.722628 5.108016 6.754486 5.528291 7.409865 7.287255 8.171412 7.897953 3.799038 2.533914 2.627348 4.938289 5.867757 5.225435 1.401136 2.412891 0.000000 5.768860 4.567824 6.002308 6.414223 6.860175 5.195734 5.837987 4.999898 6.723481 6.162057 7.549846 7.828530 8.192844 7.905489 4.337914 3.839364 4.514688 5.225585 5.892409 5.614986 2.428001 1.395532 2.786964 0.000000 5.001490 3.251583 5.318640 5.412710 6.354529 4.755031 5.720050 5.208974 6.677115 6.045975 6.591985 6.887162 7.407528 6.687554 2.624513 2.756266 3.697795 3.234262 3.804615 3.694923 2.151818 1.084345 3.395455 2.153558 0.000000 6.458664 5.279352 7.214738 7.827424 7.959379 6.577348 6.019406 5.202979 6.951070 5.949844 8.088778 8.070038 8.728897 8.651592 4.949177 3.825800 4.000413 6.074105 6.948801 6.377145 2.431061 2.791015 1.396290 2.416147 3.875341 0.000000 6.314738 4.791984 7.525684 8.059083 8.316659 7.169665 6.031901 5.538441 7.065825 5.641330 7.633475 7.354657 8.414207 8.156495 4.120047 2.724204 2.424504 5.246321 6.212693 5.472756 2.158922 3.401257 1.088545 3.875480 4.297139 2.152880 0.000000 6.394760 5.354954 6.795493 7.365486 7.545625 6.000891 6.078295 5.153622 6.939482 6.257690 8.157104 8.323920 8.742633 8.658707 5.169336 4.339198 4.773308 6.195968 6.961962 6.543087 2.809981 2.421028 2.419295 1.397140 3.403161 1.397426 3.403009 0.000000 6.069104 5.064622 5.971453 6.313552 6.803484 5.056095 6.234422 5.370560 7.023265 6.717502 7.876866 8.288704 8.456215 8.170183 4.968059 4.706148 5.459990 5.707162 6.241352 6.105884 3.407999 2.150492 3.873157 1.086234 2.474588 3.402953 4.961688 2.158384 0.000000 7.191911 6.169195 8.003857 8.693591 8.667939 7.376681 6.522721 5.691917 7.395061 6.355494 8.768560 8.681678 9.352371 9.412434 5.897232 4.686527 4.689789 7.046484 7.943984 7.320802 3.411915 3.877337 2.153335 3.403181 4.961669 1.086355 2.473216 2.159013 4.304740 0.000000 7.094698 6.287640 7.326460 7.946907 7.987389 6.447254 6.625348 5.617570 7.382070 6.867774 8.885903 9.103823 9.380966 9.429000 6.225856 5.425399 5.838332 7.233627 7.965591 7.576793 3.896283 3.405937 3.404478 2.158491 4.301080 2.157936 4.300017 1.086309 2.490000 2.489512 0.000000 7.608456 5.310228 8.456955 8.456463 9.510644 8.135820 8.308113 7.976026 9.385066 8.211996 8.797779 8.710484 9.802585 8.798099 3.328570 2.634327 3.444024 3.261324 4.265824 2.623241 3.206173 3.685142 4.007804 4.742245 3.648320 4.998981 4.224373 5.312330 5.395559 5.800129 6.274183 0.000000 6.781534 4.526132 7.888800 8.005511 8.890011 7.668397 7.334754 7.082098 8.427300 7.091875 7.883221 7.662748 8.887237 7.993452 2.659525 1.571236 2.073982 3.028404 4.111327 2.728960 2.532056 3.504747 3.194721 4.668858 3.683567 4.442345 3.154680 5.055712 5.518685 5.178863 6.097749 1.483639 0.000000 7.313068 5.190465 8.480361 8.711680 9.437157 8.206373 7.616005 7.286413 8.708745 7.289645 8.465504 8.184368 9.427139 8.690532 3.542285 2.165713 2.342910 4.090280 5.173021 3.822112 2.672709 3.813886 2.821430 4.757558 4.258576 4.006915 2.548564 4.839517 5.701255 4.564224 5.825097 2.089185 1.095511 0.000000 7.335053 5.069470 8.577616 8.595042 9.566290 8.525964 8.032263 7.962559 9.105576 7.684909 8.133307 7.786388 9.189869 8.135261 3.174702 2.586044 2.692975 3.137084 4.082796 2.632219 3.899880 4.879331 4.530264 6.122174 4.893425 5.848950 4.264865 6.536913 6.943276 6.513513 7.588795 2.317284 1.514767 2.119474 0.000000 7.345045 5.226461 8.758116 8.800327 9.686144 8.833610 7.994872 8.057836 9.037677 7.518420 7.916645 7.427597 8.969807 7.937805 3.610527 3.150395 2.851005 3.650798 4.454695 3.340114 4.551940 5.653251 5.051583 6.908989 5.702454 6.426836 4.596253 7.243375 7.779166 7.006098 8.304480 3.491665 2.474980 2.863309 1.182773 0.000000 8.348345 6.016246 9.419403 9.307009 10.455263 9.332550 9.208517 9.113224 10.275346 8.955260 9.147882 8.885128 10.223273 9.019463 3.979578 3.638437 4.019591 3.487476 4.308463 2.583391 4.818259 5.539712 5.565739 6.754301 5.378529 6.777062 5.438128 7.299747 7.444244 7.486166 8.313779 2.211215 2.375892 3.013780 1.456084 2.301171 0.000000 8.403100 6.054551 9.280088 9.168643 10.346774 9.052196 9.249167 9.018332 10.320397 9.117716 9.416553 9.284315 10.464517 9.303158 3.979666 3.564716 4.238529 3.516238 4.387248 2.570823 4.416339 4.896840 5.225142 5.999451 4.707977 6.271986 5.312473 6.611043 6.593363 7.037227 7.567344 1.299477 2.278342 2.912369 2.233484 3.344527 1.315340 0.000000 9.231869 6.894810 9.979002 9.792860 11.062224 9.717674 10.154372 9.900353 11.212722 10.083826 10.253775 10.179258 11.299833 10.072191 4.840324 4.554734 5.294313 4.202268 4.933185 3.179990 5.286620 5.577330 6.117036 6.591025 5.290727 7.055382 6.276779 7.266774 7.061242 7.827365 8.161487 2.115776 3.328541 3.897358 3.263600 4.313499 2.075921 1.083471 0.000000 7.849462 5.690727 8.442845 8.466097 9.494012 7.950863 8.479860 7.989811 9.525005 8.527032 9.241799 9.293684 10.180836 9.273391 3.949783 3.290888 4.247800 3.989274 4.901153 3.509966 3.215630 3.219548 3.980067 3.971954 3.206982 4.612224 4.489374 4.609080 4.458418 5.454707 5.446435 1.440875 2.602721 2.938917 3.729840 4.886125 3.582037 2.426522 2.753766 0.000000 8.357410 6.352605 8.958735 9.127897 9.956439 8.364062 8.708680 8.088220 9.743029 8.723804 9.865948 9.895564 10.746068 10.032204 4.820905 3.836052 4.638607 5.142921 6.102037 4.775728 3.304356 3.365475 3.591916 3.695456 3.735779 3.904559 4.108886 3.952158 4.253822 4.584620 4.651883 2.445039 3.201314 3.054845 4.495477 5.579202 4.547069 3.488604 3.825400 1.395330 0.000000 7.895289 5.822789 8.217052 8.101098 9.286286 7.691366 8.724734 8.242378 9.715914 8.928027 9.294765 9.490615 10.210678 9.208775 4.226258 4.036644 5.103603 4.001428 4.681987 3.558672 3.940007 3.477150 4.928069 4.160244 3.077382 5.434393 5.595338 5.102919 4.324732 6.369361 5.857354 2.437516 3.655051 4.211811 4.625645 5.772253 4.272690 3.064335 3.054670 1.394485 2.444082 0.000000 8.872295 7.058796 9.231914 9.416271 10.195824 8.504102 9.159561 8.422684 10.133132 9.300861 10.501029 10.644114 11.309575 10.683180 5.759695 4.910972 5.755458 6.093457 6.955903 5.806354 4.076032 3.717179 4.284856 3.572835 4.074589 4.162159 4.981596 3.809049 3.838870 4.791649 4.230239 3.711714 4.518512 4.388053 5.850682 6.940029 5.845524 4.696703 4.848133 2.394620 1.392443 2.804130 0.000000 8.559551 6.571441 9.337949 9.591740 10.303545 8.786028 8.751983 8.144385 9.802401 8.641386 10.022143 9.944438 10.902590 10.266852 5.051983 3.816574 4.400425 5.511755 6.544317 5.153529 3.327305 3.768460 3.249966 4.093754 4.332642 3.623074 3.523021 4.028319 4.829765 4.116644 4.735533 2.670298 3.040646 2.532165 4.292923 5.269396 4.528048 3.682633 4.172013 2.160794 1.084193 3.423179 2.159323 0.000000 8.453622 6.600939 8.531681 8.444245 9.559580 7.860666 9.186578 8.581568 10.119225 9.502761 9.981932 10.282799 10.817756 9.931158 5.285479 5.076763 6.142101 5.182229 5.768997 4.868999 4.612375 3.829218 5.454461 4.059073 3.497846 5.621031 6.263211 4.994063 3.927521 6.515989 5.527943 3.710381 4.853853 5.258376 5.955007 7.099913 5.638460 4.394370 4.269666 2.397667 2.807111 1.395557 2.425590 3.891246 0.000000 7.715511 5.608526 8.014013 7.766464 9.102099 7.594448 8.749302 8.382424 9.723782 8.971688 8.976704 9.191658 9.922435 8.770814 3.975682 4.141832 5.207478 3.433425 3.951296 2.924490 4.357328 3.917439 5.515714 4.794755 3.265890 6.172635 6.134488 5.864003 4.918782 7.155096 6.674221 2.651663 3.824155 4.597782 4.519601 5.612079 4.027056 2.944451 2.850140 2.156395 3.421029 1.085088 3.888536 4.310257 2.165991 0.000000 8.918294 7.172018 9.028749 9.093524 10.005469 8.261936 9.389971 8.663126 10.315915 9.674381 10.556291 10.826257 11.344386 10.636822 5.959726 5.443388 6.419208 6.110377 6.813253 5.845028 4.666364 3.934472 5.172636 3.764135 3.968032 5.046741 5.995963 4.376225 3.661220 5.800104 4.726033 4.201806 5.200961 5.327470 6.467791 7.601018 6.301490 5.061030 5.029090 2.761112 2.420476 2.419068 1.398866 3.408162 1.396336 3.409259 0.000000 9.442512 7.754361 9.806660 10.083427 10.718393 9.028175 9.539378 8.729389 10.486186 9.655840 11.117754 11.242045 11.879916 11.383176 6.578431 5.597451 6.328239 7.034916 7.924943 6.787078 4.605851 4.319281 4.499402 3.894968 4.851055 4.095082 5.146602 3.769648 4.166536 4.507379 3.962493 4.586278 5.230678 4.904857 6.589295 7.624091 6.675950 5.585834 5.765521 3.379761 2.144926 3.888949 1.084841 2.481661 3.409009 4.973236 2.159885 0.000000 8.730135 6.998147 8.603503 8.413420 9.617417 7.921798 9.581864 8.996628 10.458750 9.995335 10.229646 10.624330 11.032831 10.098076 5.825593 5.851495 6.940959 5.586661 5.995581 5.316776 5.427802 4.487036 6.359639 4.662663 3.969021 6.487724 7.214455 5.719694 4.308775 7.410616 6.178318 4.582993 5.737430 6.240602 6.751225 7.878971 6.350387 5.129345 4.885878 3.382792 3.892187 2.148552 3.410260 4.976309 1.085092 2.491330 2.158800 4.307596 0.000000 9.520196 7.938520 9.465148 9.543561 10.395092 8.619406 9.929655 9.137604 10.798247 10.287733 11.211882 11.548659 11.939978 11.307684 6.890204 6.414987 7.377855 7.064130 7.704931 6.849372 5.512864 4.648800 5.929706 4.201142 4.692352 5.588024 6.802673 4.736527 3.869421 6.266605 4.853285 5.287237 6.259117 6.348117 7.548084 8.675250 7.379942 6.128714 6.038406 3.846607 3.401224 3.401064 2.154885 4.302936 2.153035 4.306486 1.085520 2.485377 2.485155 0.000000 0.2439185 0.1008817 0.0851195 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= 456 456 456 456 456 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1496.91950902630 -1496.91950903 1 1.399188278014e+03 -8.884669996248e+03 3.266554523673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=4673449337. IVT= 931778 IEndB= 931778 NGot= 5502926848 MDV= 880401060 LenX= 880401060 LenY= 880183438 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 96141 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 5502925906 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=4672533182. 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= 96141 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. 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 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 3.45D-14 1.00D-09 XBig12= 3.86D+02 4.49D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 3.45D-14 1.00D-09 XBig12= 4.08D+01 8.73D-01. 150 vectors produced by pass 2 Test12= 3.45D-14 1.00D-09 XBig12= 4.01D-01 5.83D-02. 150 vectors produced by pass 3 Test12= 3.45D-14 1.00D-09 XBig12= 1.68D-03 4.26D-03. 150 vectors produced by pass 4 Test12= 3.45D-14 1.00D-09 XBig12= 2.98D-06 1.66D-04. 130 vectors produced by pass 5 Test12= 3.45D-14 1.00D-09 XBig12= 3.21D-09 3.81D-06. 11 vectors produced by pass 6 Test12= 3.45D-14 1.00D-09 XBig12= 2.53D-12 1.15D-07. 3 vectors produced by pass 7 Test12= 3.45D-14 1.00D-09 XBig12= 2.27D-15 4.95D-09. 1 vectors produced by pass 8 Test12= 3.45D-14 1.00D-09 XBig12= 9.97D-17 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 895 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 359.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 410.690 1.929 345.601 -14.694 3.057 321.506 504.842 1.069 454.801 -21.834 3.965 345.706 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12524.800S Mon Jul 8 13:17:45 2024 -10.38878 -10.30746 -10.27614 -10.23906 -10.22802 -10.22662 -10.21821 -10.21797 -10.21717 -10.21272 -10.20055 -10.19922 -10.19813 -10.19759 -10.19676 -10.19594 -10.19573 -10.19564 -10.19509 -10.18282 -6.59768 -4.75930 -4.75929 -4.75661 -4.16061 -2.34798 -2.32796 -2.32755 -1.21596 -1.12915 -1.05436 -0.89582 -0.88217 -0.85426 -0.80303 -0.79847 -0.79170 -0.78440 -0.76097 -0.75552 -0.72927 -0.71425 -0.71413 -0.70165 -0.68232 -0.64897 -0.63812 -0.62175 -0.60335 -0.60276 -0.58065 -0.57068 -0.56323 -0.55082 -0.53031 -0.52678 -0.51121 -0.50549 -0.49796 -0.48392 -0.47559 -0.47095 -0.46807 -0.46440 -0.46278 -0.46102 -0.45327 -0.44936 -0.44918 -0.44476 -0.43413 -0.42626 -0.42321 -0.42320 -0.41105 -0.40912 -0.40054 -0.39313 -0.38979 -0.38033 -0.37399 -0.36523 -0.36407 -0.36252 -0.36001 -0.35475 -0.34893 -0.32817 -0.31239 -0.30284 -0.30207 -0.29227 -0.28651 -0.27660 -0.26626 -0.26256 -0.25325 -0.24561 -0.11235 -0.06407 -0.04010 -0.03676 -0.02953 -0.02389 -0.01736 -0.01199 -0.00813 0.01202 0.02767 0.04384 0.05206 0.05932 0.06118 0.06849 0.07717 0.08954 0.09712 0.09980 0.10106 0.10268 0.10660 0.11254 0.11457 0.11756 0.12191 0.12591 0.12947 0.13561 0.14021 0.14305 0.14545 0.15194 0.15781 0.16092 0.16501 0.16735 0.16922 0.17471 0.18073 0.18387 0.18605 0.18963 0.19160 0.20067 0.20759 0.21186 0.21630 0.22744 0.23472 0.23909 0.24482 0.25470 0.26714 0.27348 0.27691 0.27990 0.28705 0.29147 0.29733 0.30539 0.31632 0.32072 0.32914 0.34492 0.35499 0.37110 0.37787 0.39876 0.40013 0.40636 0.41630 0.43050 0.44779 0.46262 0.47038 0.47690 0.48446 0.49700 0.50277 0.50728 0.51831 0.52178 0.52968 0.53318 0.53833 0.54143 0.55559 0.56051 0.56830 0.57201 0.57814 0.58265 0.58781 0.59001 0.59202 0.60210 0.60461 0.60989 0.61432 0.61736 0.62056 0.62813 0.63090 0.63449 0.64036 0.65705 0.65859 0.66981 0.67746 0.68357 0.68571 0.69446 0.70024 0.70658 0.71360 0.72065 0.72722 0.73099 0.73742 0.73938 0.75330 0.75653 0.77127 0.77681 0.78601 0.78860 0.80517 0.80775 0.81266 0.81630 0.82034 0.82514 0.83169 0.83372 0.83843 0.84522 0.84886 0.85242 0.86097 0.86250 0.86806 0.87231 0.87377 0.88234 0.88724 0.89319 0.89555 0.89878 0.90343 0.91260 0.91936 0.92874 0.93255 0.93487 0.93620 0.94366 0.95269 0.95551 0.95819 0.96623 0.98106 0.98753 0.99326 1.00664 1.01277 1.01793 1.02613 1.02716 1.02957 1.03595 1.04739 1.05411 1.06617 1.08722 1.09076 1.09565 1.11781 1.12105 1.12499 1.14978 1.16142 1.17780 1.19485 1.20330 1.21160 1.21368 1.23750 1.24669 1.25383 1.25762 1.26489 1.29862 1.31953 1.32459 1.33117 1.33730 1.34490 1.35473 1.36345 1.38175 1.39304 1.39774 1.41334 1.42825 1.42962 1.44266 1.44875 1.46272 1.46278 1.46928 1.46971 1.48406 1.48603 1.49383 1.51405 1.54545 1.55733 1.57651 1.61799 1.62910 1.63648 1.65860 1.66164 1.67855 1.68543 1.68766 1.69041 1.71035 1.71306 1.75103 1.76381 1.77624 1.78046 1.79317 1.79881 1.80397 1.80488 1.81865 1.83719 1.84984 1.86640 1.87161 1.88185 1.88649 1.89159 1.91519 1.91951 1.93543 1.94226 1.96214 1.97294 1.97529 2.01639 2.02266 2.03661 2.04083 2.05653 2.07135 2.08765 2.09687 2.10777 2.11193 2.12228 2.12727 2.13932 2.14991 2.15439 2.17601 2.17919 2.19248 2.20387 2.21224 2.21355 2.21880 2.22299 2.22918 2.23795 2.24704 2.24796 2.25434 2.25918 2.26364 2.26695 2.26906 2.27441 2.28459 2.30317 2.31458 2.32854 2.34458 2.38186 2.38595 2.41384 2.45932 2.48487 2.50771 2.51657 2.55482 2.56051 2.58025 2.58916 2.60463 2.63737 2.63874 2.64602 2.65615 2.68545 2.69090 2.69668 2.70886 2.71513 2.72257 2.73106 2.73868 2.76289 2.77792 2.81423 2.82035 2.84683 2.87604 2.89027 2.94447 3.01053 3.03803 3.06150 3.06697 3.18718 3.38988 3.40032 43.65499 43.70880 43.93407 87.91178 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 P Au C H H H C H H H C H H H C C H C H H C C C C H C H C H H H N C H C O O C H C C C C H C H C H H H 0.633388 -0.281285 -0.652735 0.212097 0.198359 0.211894 -0.655295 0.213284 0.198358 0.212332 -0.654645 0.213204 0.198025 0.213015 -0.010836 -0.214859 0.216402 -0.426832 0.173810 0.104337 0.145413 -0.165723 -0.202027 -0.137320 0.177882 -0.136270 0.150622 -0.137595 0.150416 0.151153 0.149720 -0.402926 -0.108707 0.271302 0.591433 -0.331636 -0.392639 0.387084 0.290926 0.228981 -0.125948 -0.140841 -0.139186 0.180148 -0.146315 0.185294 -0.112679 0.172953 0.174375 0.170091 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 11 15 16 18 21 22 23 24 26 28 32 33 35 36 37 38 40 41 42 43 45 47 P Au C C C C C C C C C C C C N C C O O C C C C C C C 0.633388 -0.281285 -0.030385 -0.031322 -0.030401 -0.010836 0.001543 -0.148685 0.145413 0.012159 -0.051404 0.013096 0.014883 0.012125 -0.402926 0.162595 0.591433 -0.331636 -0.392639 0.678010 0.228981 0.054200 0.044453 0.033767 0.028061 0.057412 1.00000 -8.25733372e-01 3.07799145e-01 2.95589387e+00 4.10689857e+02 1.92900071e+00 3.45600892e+02 -1.46937571e+01 3.05724576e+00 3.21505795e+02 -5.9989 -0.0015 -0.0011 0.0006 5.6371 8.7624 21.0468 25.3844 28.8857 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5846 25.1815 28.7820 38.3413 52.0874 55.6265 64.0574 68.9609 87.9980 96.1078 111.8119 122.4867 125.5338 153.3713 164.0115 172.6844 178.0882 183.2701 195.0566 214.0114 241.4371 241.8141 249.5257 264.1301 294.6434 314.9862 341.8427 349.4093 359.2331 364.7984 416.7997 421.6556 429.8258 439.7741 480.4902 515.1846 550.0779 554.8994 598.7291 623.5795 629.9677 632.2472 657.2181 668.1921 680.3162 700.0501 713.6917 720.9839 739.3302 742.0463 745.4648 772.5409 784.3424 810.3783 821.9015 827.2373 844.1424 861.2971 882.8327 887.1559 892.3979 903.4554 924.1449 934.5487 943.7341 977.7409 980.2010 984.8287 985.8926 994.2409 1002.1554 1005.2496 1008.3640 1013.7408 1017.3227 1019.6909 1047.3906 1060.3354 1062.3483 1083.8990 1119.2721 1125.0614 1156.0116 1198.5787 1204.5745 1211.7657 1219.9233 1221.0660 1245.7751 1262.4416 1275.1262 1305.0203 1314.8654 1352.1474 1352.2115 1353.5526 1361.6713 1371.1735 1375.1712 1378.0026 1378.5104 1407.0865 1473.1320 1479.4014 1480.7451 1481.0529 1487.0096 1491.0059 1498.7784 1504.5729 1506.7086 1540.6585 1543.4079 1639.7694 1643.0205 1650.8849 1658.2878 1671.1221 1675.6657 1966.1588 3026.8089 3057.8424 3059.7378 3060.5196 3096.5364 3143.4492 3145.1495 3145.6482 3146.1037 3152.8038 3154.2142 3156.0709 3170.2619 3192.2119 3202.3378 3207.4066 3209.0681 3214.2218 3217.6904 3224.2800 3224.7847 3231.7205 3239.0777 3293.5823 5.3453 4.6906 5.3146 3.1456 5.0649 5.1353 6.3740 3.8726 4.5002 6.0517 6.3896 4.7839 4.3439 3.7087 4.2494 1.1498 3.5457 3.8814 5.0452 1.1019 1.9823 1.7022 2.4656 2.5156 5.6196 3.8874 5.7879 4.5885 3.4852 4.3344 2.9806 3.0408 5.6912 5.7136 4.2255 4.2900 3.3402 2.5616 3.6915 4.2523 6.2455 5.7230 5.2857 4.1239 2.8592 2.0743 2.1298 5.7229 4.1984 4.2123 2.0846 1.7014 3.7167 3.1805 1.1598 3.3809 1.2569 1.2516 1.2401 1.2718 3.6475 1.3608 2.8116 1.3603 1.9143 1.3557 1.3569 1.4876 1.3840 1.3849 1.6205 2.1196 1.5128 1.3439 6.1553 5.2607 4.1425 2.2165 2.7287 2.7122 1.6239 1.5735 1.9876 1.1029 1.1018 2.3986 1.1453 1.1859 1.5424 1.6835 1.8626 2.4920 1.3719 1.2095 3.0371 1.2078 3.7909 1.5341 1.4701 1.2170 1.3035 2.4867 1.0533 1.0489 1.0485 1.2979 1.0494 1.0476 2.1980 1.0432 2.2790 2.1494 2.1432 5.4296 5.6863 5.6365 5.3820 3.7591 6.0593 13.0291 1.0830 1.0331 1.0330 1.0332 1.0831 1.1050 1.0603 1.1038 1.1044 1.1039 1.1041 1.1037 1.0888 1.0867 1.0913 1.1095 1.0872 1.0956 1.0899 1.0924 1.0941 1.0964 1.0967 1.1029 0.0012 0.0018 0.0026 0.0027 0.0081 0.0094 0.0154 0.0109 0.0205 0.0329 0.0471 0.0423 0.0403 0.0514 0.0673 0.0202 0.0663 0.0768 0.1131 0.0297 0.0681 0.0586 0.0904 0.1034 0.2874 0.2272 0.3985 0.3301 0.2650 0.3399 0.3051 0.3185 0.6195 0.6511 0.5748 0.6709 0.5955 0.4647 0.7797 0.9742 1.4603 1.3479 1.3452 1.0848 0.7797 0.5989 0.6391 1.7527 1.3521 1.3666 0.6825 0.5983 1.3471 1.2306 0.4616 1.3632 0.5277 0.5470 0.5695 0.5898 1.7115 0.6544 1.4148 0.7000 1.0045 0.7636 0.7681 0.8501 0.7926 0.8066 0.9589 1.2620 0.9063 0.8137 3.7533 3.2228 2.6775 1.4682 1.8144 1.8774 1.1986 1.1734 1.5650 0.9335 0.9419 2.0752 1.0042 1.0418 1.4103 1.5808 1.7843 2.5006 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