Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 11-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 49 49 105 106 504 (5D, 7F) def2SVP 141 141 C1[X(C24H22BIP)] C1[X(C24H22BIP)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 456.9460309999998 0 2 AuxInfo=1/0/N:20,31,42,16,18,27,29,38,40,14,15,25,26,36,37,13,24,35,46,49,12;5,4,6,3,1,2/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.4,21.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:49nC3C2C3C3C3C3HHHHHP4C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHB4HHI/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;;s12;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;s12;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s12;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;s12;s46;s46;s46;/rC:5.1054,.6048,.8044;4.0226,.0014,.2197;3.9848,-.7463,-.9234;5.2089,-.9123,-1.5735;6.3643,-.3236,-1.0493;6.3164,.4334,.1379;5.0305,1.1905,1.7268;3.0493,-1.1891,-1.2957;5.2741,-1.4987,-2.4956;7.3128,-.4453,-1.565;7.238,.8772,.5253;-1.522,.0333,.3417;-3.2175,-.5991,.6398;-3.9822,-.1287,1.7088;-3.7908,-1.5049,-.2718;-5.311,-.5632,1.8666;-3.5668,.5746,2.4337;-5.1109,-1.9193,-.1179;-3.1965,-1.8774,-1.1096;-5.8712,-1.453,.9534;-5.9021,-.1922,2.7006;-5.5375,-2.6262,-.8325;-6.9062,-1.7846,1.079;-1.77,1.6027,-.5491;-2.8499,1.7825,-1.4134;-.8243,2.6235,-.3895;-2.9872,2.9686,-2.1254;-3.5979,.9955,-1.5353;-.9674,3.8078,-1.1052;.0242,2.492,.2859;-2.0405,3.9813,-1.9778;-3.8249,3.1114,-2.8011;-.218,4.6011,-.9765;-2.1368,4.9116,-2.5334;-.7587,-1.1429,-.7958;-.3681,-.786,-2.0812;-.4243,-2.3981,-.275;.3386,-1.7014,-2.8633;-.6071,.2051,-2.4722;.2774,-3.3082,-1.0596;-.6956,-2.662,.7476;.6658,-2.9501,-2.3548;.6507,-1.4147,-3.8725;.5432,-4.2893,-.6516;1.2352,-3.6546,-2.9639;-.2523,.1586,1.9568;-.6623,-.862,2.5701;-.752,1.1298,2.5673;1.549,.3187,1.5436; /usr/local/CompChem/Gaussian/g16/g16 Output=95_p_PhI.log chk=95_p_PhI.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 12 12 12 12 12 12 1 1 1 1 1 31 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 126.9004000 0 0 0 0 0 0 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 5 -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 /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 12 13 13 14 14 15 15 16 16 18 18 20 24 24 25 25 26 26 27 27 29 29 31 35 35 36 36 37 37 38 38 40 40 42 46 46 46 2 6 7 3 49 4 8 5 9 6 10 11 13 24 35 46 14 15 16 17 18 19 20 21 20 22 23 25 26 27 28 29 30 31 32 31 33 34 36 37 38 39 40 41 42 43 42 44 45 47 48 49 1.3705 1.3929 1.0952 1.3664 2.8235 1.396 1.0999 1.3987 1.0946 1.4088 1.0865 1.0938 1.8339 1.8216 1.8055 2.0583 1.3961 1.4072 1.4069 1.092 1.3921 1.0926 1.3927 1.0875 1.3939 1.0919 1.0941 1.3948 1.4007 1.3902 1.0926 1.3911 1.0924 1.3941 1.0857 1.394 1.0989 1.0879 1.39 1.3995 1.3961 1.0919 1.3915 1.0903 1.3874 1.0946 1.3988 1.0953 1.0916 1.2593 1.2512 1.855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 13 24 24 35 12 12 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 12 12 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 12 12 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 12 12 12 47 47 48 2 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 46 46 46 46 46 46 49 6 7 7 3 49 49 4 8 8 5 9 9 6 10 10 5 11 11 24 35 46 35 46 46 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 47 48 49 48 49 49 46 115.3766 122.734 121.8871 128.2939 116.2722 115.4323 115.4905 121.8082 122.7003 119.9847 120.5446 119.4704 120.926 119.7402 119.3331 119.9265 120.8737 119.1995 104.5188 105.5838 117.6307 108.1 114.5357 105.8573 120.9776 119.5588 119.3269 119.945 121.1245 118.9303 120.4175 119.6392 119.9414 120.2444 119.6046 120.1482 120.1733 119.3914 120.4253 119.8867 119.9271 120.1862 121.3011 118.7023 119.9586 120.2556 120.4197 119.3243 119.4955 120.4721 120.0313 119.8958 120.4759 119.6276 120.4768 118.9591 120.563 119.9122 120.4632 119.6229 122.2827 116.7956 120.485 119.4644 120.1804 120.354 119.8184 120.4427 119.7312 120.2775 119.2821 120.4262 119.648 119.8796 120.4553 120.2865 119.9565 119.7553 97.58 100.5921 115.4339 105.1549 119.6421 115.4353 160.9921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 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 6 6 7 7 2 2 7 7 1 1 49 49 1 3 2 2 8 8 3 3 9 9 4 4 10 10 24 24 35 35 46 46 13 13 35 35 46 46 13 13 24 24 46 46 13 13 13 24 24 24 35 35 35 12 12 15 15 12 12 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 12 12 26 26 12 12 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 12 12 37 37 12 12 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 44 12 47 48 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 46 46 46 2 2 2 2 6 6 6 6 3 3 3 3 49 49 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 24 24 24 24 24 24 35 35 35 35 35 35 46 46 46 46 46 46 46 46 46 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 42 49 49 49 3 49 3 49 5 11 5 11 4 8 4 8 46 46 5 9 5 9 6 10 6 10 1 11 1 11 14 15 14 15 14 15 25 26 25 26 25 26 36 37 36 37 36 37 47 48 49 47 48 49 47 48 49 16 17 16 17 18 19 18 19 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 45 2 2 2 0.3164 179.8397 179.7798 -0.6969 -0.2445 179.9538 -179.713 0.4854 -0.0152 179.6237 -179.5419 0.097 -176.8548 2.7309 -0.3544 179.8408 -179.9898 0.2055 0.4161 -179.2653 -179.777 0.5415 -0.0993 179.7057 179.5835 -0.6116 -81.7292 93.9928 164.3546 -19.9233 46.5679 -137.7101 -32.0812 150.1652 80.0421 -97.7115 -162.2346 20.0118 115.8532 -71.7026 4.4472 176.8914 -118.7146 53.7297 34.8416 -72.2075 162.8497 158.2094 51.1603 -73.7826 -82.7986 170.1523 45.2094 175.843 -4.2857 0.1111 179.9825 -175.2024 4.2907 0.5909 -179.916 -0.5375 -179.9193 179.5884 0.2066 -0.8712 -179.7261 179.6372 0.7823 0.2624 -179.7694 179.6408 -0.391 0.4407 -179.5274 179.2837 -0.6845 -177.2787 2.9434 0.4471 -179.3308 177.326 -2.2825 -0.4586 179.9329 0.1525 179.8329 179.9328 -0.3868 -0.1272 -179.7438 179.4829 -0.1336 -0.7373 179.7562 179.5796 0.0731 0.7265 -179.7628 -179.6632 -0.1525 173.5095 -6.0856 1.3376 -178.2576 -174.0859 4.907 -1.4976 177.4953 -0.9465 -179.5809 178.6479 0.0135 1.2485 179.7517 -177.7516 0.7516 0.7163 -178.8181 179.3349 -0.1994 -0.8671 178.6681 -179.3616 0.1737 -35.1914 80.8283 -152.0353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 532 A 504 A 883 532 2720.4641612158 49 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 68 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00156 0.00308 0.00367 0.00671 0.00871 0.01545 0.01590 0.01710 0.01846 0.01942 0.02023 0.02053 0.02075 0.02084 0.02094 0.02102 0.02113 0.02133 0.02145 0.02157 0.02160 0.02171 0.02176 0.02179 0.02182 0.02185 0.02190 0.02195 0.02200 0.02207 0.02212 0.02227 0.02265 0.02296 0.02302 0.02336 0.02400 0.02476 0.02542 0.02669 0.02918 0.03321 0.03524 0.05163 0.05682 0.06684 0.08986 0.09375 0.10133 0.13207 0.13362 0.15352 0.15522 0.15905 0.15956 0.15991 0.15995 0.15997 0.16001 0.16002 0.16007 0.16009 0.16017 0.16021 0.16025 0.16051 0.16074 0.16085 0.16157 0.16406 0.16549 0.17148 0.18349 0.19138 0.20881 0.21299 0.21573 0.21974 0.22007 0.22025 0.22032 0.22048 0.22179 0.22249 0.22768 0.23022 0.23534 0.23727 0.23979 0.25634 0.27427 0.28232 0.29187 0.32676 0.33861 0.34078 0.34218 0.34228 0.34297 0.34342 0.34377 0.34453 0.34579 0.34594 0.34626 0.34681 0.34756 0.34915 0.35019 0.35088 0.35152 0.35250 0.35368 0.36629 0.40944 0.41570 0.42329 0.42516 0.42624 0.42911 0.43097 0.43277 0.44840 0.45235 0.45923 0.46043 0.46256 0.46438 0.46562 0.46662 0.46800 0.46945 0.47111 0.47302 0.47615 0.48328 0.49303 0.50944 0.52032 1.46858 -8.68831653e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 2.60527 2.64843 2.06496 2.60320 6.64949 2.64830 2.06567 2.63847 2.06514 2.64019 2.06380 2.06628 3.45231 3.44031 3.43993 3.68338 2.64651 2.64620 2.63414 2.06261 2.63155 2.06334 2.63339 2.06324 2.63574 2.06340 2.06389 2.64475 2.64918 2.63396 2.06356 2.63081 2.06305 2.63362 2.06345 2.63517 2.06239 2.06403 2.64528 2.64522 2.63253 2.06470 2.63273 2.06347 2.63489 2.06365 2.63599 2.06294 2.06388 2.29763 2.29523 4.24180 2.03894 2.12951 2.11471 2.18905 1.93949 1.91280 2.03768 2.13127 2.11403 2.09994 2.08635 2.09687 2.10288 2.09046 2.08984 2.09781 2.09007 2.09530 1.84226 1.84322 1.90093 1.85052 2.01040 2.00292 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-0.00004 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00004 -0.00006 -0.00002 -0.00004 0.00003 0.00004 0.00002 0.00003 0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 0.00000 -0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00013 -0.00023 -0.00018 2.60527 2.64843 2.06496 2.60321 6.64969 2.64830 2.06568 2.63847 2.06514 2.64018 2.06380 2.06628 3.45230 3.44030 3.43992 3.68340 2.64652 2.64618 2.63413 2.06261 2.63156 2.06334 2.63340 2.06324 2.63573 2.06340 2.06389 2.64476 2.64918 2.63395 2.06355 2.63081 2.06304 2.63362 2.06345 2.63516 2.06239 2.06404 2.64527 2.64522 2.63253 2.06470 2.63273 2.06346 2.63489 2.06365 2.63599 2.06294 2.06388 2.29763 2.29522 4.24178 2.03894 2.12951 2.11471 2.18905 1.93973 1.91257 2.03768 2.13127 2.11403 2.09994 2.08636 2.09686 2.10288 2.09046 2.08984 2.09781 2.09007 2.09530 1.84227 1.84321 1.90093 1.85054 2.01045 2.00284 2.07612 2.12141 2.08538 2.09625 2.09397 2.09296 2.09777 2.09959 2.08579 2.09724 2.08784 2.09809 2.09641 2.08923 2.09754 2.09329 2.09526 2.09462 2.11456 2.07821 2.08957 2.09489 2.10032 2.08797 2.09270 2.10553 2.08495 2.09645 2.08809 2.09864 2.09870 2.07782 2.10666 2.09405 2.09420 2.09494 2.12100 2.07192 2.08945 2.09596 2.09701 2.09014 2.09381 2.09471 2.09458 2.09524 2.08983 2.09807 2.09714 2.08829 2.09775 2.09462 2.09452 2.09402 1.84373 1.83591 1.92920 1.99818 1.93063 1.92204 2.12354 -0.01407 -2.38289 3.11959 0.75078 0.01008 -3.13492 -3.12366 0.01453 0.01073 -3.10936 2.38927 -0.73081 1.83402 -0.65928 -0.00337 -3.13820 3.11694 -0.01788 0.00035 -3.13921 3.13513 -0.00443 -0.00384 3.14117 3.13573 -0.00246 -1.70320 1.41323 2.62443 -0.54233 0.46490 -2.70186 0.27512 -2.91082 2.22552 -0.96042 -1.82249 1.27475 1.45105 -1.64699 -0.49869 2.68645 -2.73837 0.44677 0.94721 -1.17278 3.03620 3.01233 0.89234 -1.18187 -1.11424 3.04895 0.97475 3.10888 -0.03706 -0.00808 3.12917 -3.10943 0.04151 0.00687 -3.12537 0.00348 3.13987 -3.13377 0.00263 -0.00106 -3.13836 3.13126 -0.00604 0.00239 3.13833 -3.13397 0.00197 -0.00360 -3.13954 3.13368 -0.00226 3.09888 -0.04574 0.00193 3.14049 -3.10263 0.04250 -0.00474 3.14039 0.00101 3.14095 -3.13757 0.00237 0.00463 -3.13710 -3.14046 0.00100 -0.00114 3.13981 -3.14108 -0.00012 -0.00169 3.14054 3.14004 -0.00092 -3.07876 0.07487 0.01885 -3.11070 3.08993 -0.06626 -0.00892 3.11808 -0.01522 3.13587 3.11438 -0.01772 -0.00465 3.13272 -3.13164 0.00573 0.00160 -3.13282 3.13366 -0.00076 0.00835 -3.14041 -3.12900 0.00543 -0.04126 1.99459 -2.06237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.001620 0.000301 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.370000e-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 2 2 3 3 4 4 5 5 6 12 12 12 12 13 13 14 14 15 15 16 16 18 18 20 24 24 25 25 26 26 27 27 29 29 31 35 35 36 36 37 37 38 38 40 40 42 46 46 46 2 6 7 3 49 4 8 5 9 6 10 11 13 24 35 46 14 15 16 17 18 19 20 21 20 22 23 25 26 27 28 29 30 31 32 31 33 34 36 37 38 39 40 41 42 43 42 44 45 47 48 49 1.3787 1.4015 1.0927 1.3776 3.5188 1.4014 1.0931 1.3962 1.0928 1.3971 1.0921 1.0934 1.8269 1.8205 1.8203 1.9492 1.4005 1.4003 1.3939 1.0915 1.3926 1.0919 1.3935 1.0918 1.3948 1.0919 1.0922 1.3995 1.4019 1.3938 1.092 1.3922 1.0917 1.3937 1.0919 1.3945 1.0914 1.0922 1.3998 1.3998 1.3931 1.0926 1.3932 1.0919 1.3943 1.092 1.3949 1.0917 1.0922 1.2159 1.2146 2.2447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 13 24 24 35 12 12 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 12 12 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 12 12 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 12 12 12 47 47 48 2 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 46 46 46 46 46 46 49 6 7 7 3 49 49 4 8 8 5 9 9 6 10 10 5 11 11 24 35 46 35 46 46 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 47 48 49 48 49 49 46 116.8225 122.012 121.1639 125.4232 111.1248 109.5955 116.7506 122.1129 121.1248 120.3177 119.5393 120.1418 120.4861 119.7748 119.739 120.1957 119.7521 120.0519 105.5536 105.609 108.9154 106.0268 115.1874 114.7586 118.9551 121.5458 119.4835 120.1062 119.9761 119.9172 120.1935 120.298 119.5063 120.1632 119.6241 120.2121 120.1152 119.7044 120.1799 119.9367 120.0497 120.0129 121.1558 119.072 119.7236 120.0282 120.3397 119.6319 119.9029 120.6381 119.4587 120.1177 119.6389 120.2434 120.247 119.0501 120.7029 119.98 119.9887 120.0313 121.5241 118.7126 119.7165 120.0899 120.1498 119.7567 119.9663 120.0182 120.0102 120.0486 119.7387 120.2105 120.1572 119.6505 120.1919 120.0127 120.0073 119.9787 105.642 105.1837 110.5404 114.4859 110.6127 110.1269 121.6625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 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 6 6 7 7 2 2 7 7 1 1 49 49 1 3 2 2 8 8 3 3 9 9 4 4 10 10 24 24 35 35 46 46 13 13 35 35 46 46 13 13 24 24 46 46 13 13 13 24 24 24 35 35 35 12 12 15 15 12 12 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 12 12 26 26 12 12 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 12 12 37 37 12 12 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 44 12 47 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 46 46 2 2 2 2 6 6 6 6 3 3 3 3 49 49 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 24 24 24 24 24 24 35 35 35 35 35 35 46 46 46 46 46 46 46 46 46 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 42 49 49 3 49 3 49 5 11 5 11 4 8 4 8 46 46 5 9 5 9 6 10 6 10 1 11 1 11 14 15 14 15 14 15 25 26 25 26 25 26 36 37 36 37 36 37 47 48 49 47 48 49 47 48 49 16 17 16 17 18 19 18 19 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 45 2 2 -0.8086 -136.5356 178.7361 43.009 0.5801 -179.6166 -178.9687 0.8346 0.6144 -178.1532 136.8895 -41.8781 105.0746 -37.7807 -0.1913 -179.8031 178.5893 -1.0225 0.0189 -179.8646 179.6284 -0.2551 -0.2209 179.9763 179.6626 -0.1402 -97.6107 80.9452 150.3455 -31.0985 26.6079 -154.8361 15.7573 -166.7831 127.5065 -55.0339 -104.4247 73.0349 83.141 -94.3659 -28.5694 153.9236 -156.892 25.601 54.2656 -67.1986 173.9565 172.5851 51.1209 -67.724 -63.8505 174.6852 55.8403 178.1242 -2.1244 -0.4621 179.2893 -178.1548 2.3803 0.3937 -179.0712 0.1984 179.9013 -179.5531 0.1498 -0.0609 -179.8155 179.4081 -0.3464 0.1373 179.8136 -179.5638 0.1125 -0.2061 -179.8826 179.5472 -0.1292 177.5552 -2.6175 0.1119 179.9392 -177.7694 2.4327 -0.2727 179.9294 0.0573 179.9629 -179.7712 0.1344 0.2653 -179.7426 -179.9345 0.0577 -0.0662 179.8979 -179.9712 -0.0071 -0.0958 179.9401 179.9122 -0.0519 -176.4018 4.2891 1.0806 -178.2285 177.0414 -3.7943 -0.5117 178.6525 -0.872 179.6718 178.4399 -1.0163 -0.2656 179.4921 -179.4299 0.3278 0.0917 -179.4973 179.5453 -0.0436 0.4781 -179.9328 -179.2783 0.3108 -2.3563 114.2948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0415760974 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456.9460309999998 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4.992720 6.130582 1.399821 0.000000 5.752836 4.544835 3.885568 4.729824 5.902159 6.341552 6.429038 3.080211 4.738864 6.684318 7.365940 2.778721 3.720003 4.783738 4.030443 5.852739 5.026015 5.254979 3.666082 6.053469 6.744995 5.800825 7.056243 4.171390 5.348160 4.495182 6.517897 5.547531 5.838184 3.978621 6.725674 7.444063 6.350241 7.769101 1.399788 2.421062 0.000000 5.802476 4.832814 3.620740 3.581162 4.775817 5.761965 6.776301 3.089332 2.994748 5.172400 6.727254 4.110535 4.833081 6.209050 4.467978 7.086633 6.745870 5.626733 3.517161 6.841481 8.141184 5.757948 7.759111 4.553790 5.503066 4.574234 6.317928 5.870536 5.526870 4.218270 6.328889 7.181492 5.896459 7.200252 2.419816 1.393076 2.792252 0.000000 5.402593 4.789931 3.962917 3.774964 4.492186 5.256794 6.255198 3.902468 3.557936 4.820440 6.043333 2.964565 3.670102 5.029272 3.448067 5.949782 5.554813 4.692569 2.641978 5.812417 6.988304 4.995956 6.779737 2.722589 3.454296 2.924363 4.187324 3.915035 3.759605 3.052624 4.317245 5.027910 4.378088 5.221681 2.165550 1.092592 3.413102 2.155289 0.000000 6.153002 4.863553 3.925883 4.654394 5.983924 6.626007 6.946221 2.925346 4.431449 6.696310 7.697244 4.083644 4.893978 6.022568 4.908556 6.974649 6.357038 6.039637 4.325171 6.984325 7.901987 6.381727 7.919224 5.286602 6.452275 5.438606 7.536552 6.688515 6.689363 4.823810 7.640008 8.465519 7.073824 8.631516 2.418372 2.789606 1.393179 2.415698 3.881985 0.000000 6.080934 4.871120 4.474932 5.500386 6.608116 6.860440 6.605299 3.692252 5.647840 7.471201 7.865586 2.895878 3.796986 4.590650 4.371973 5.689036 4.652265 5.513041 4.262704 6.086608 6.460122 6.182329 7.079789 4.509073 5.674765 4.911892 6.908707 5.798113 6.297193 4.386858 7.174150 7.821525 6.830646 8.239305 2.163576 3.411679 1.091939 3.884131 4.316857 2.157548 0.000000 6.181234 5.005302 3.802445 4.115201 5.463653 6.361010 7.114110 2.935224 3.596088 5.994888 7.404264 4.611927 5.357286 6.639970 5.092671 7.523290 7.108035 6.202381 4.261286 7.336597 8.532311 6.359462 8.238633 5.443939 6.518420 5.474546 7.452833 6.825478 6.559207 4.928210 7.471403 8.352921 6.878630 8.384276 2.793137 2.414550 2.416462 1.394324 3.403032 1.394905 3.405809 0.000000 6.171459 5.349558 4.067870 3.647487 4.722933 5.886299 7.204041 3.713534 2.813146 4.893113 6.776311 4.971157 5.596411 6.994100 5.065862 7.791624 7.593157 6.123367 4.024735 7.418410 8.868589 6.100806 8.278596 5.124166 5.929130 5.040937 6.566280 6.334456 5.775799 4.771824 6.498047 7.367109 6.065131 7.259565 3.408007 2.154635 3.884280 1.092035 2.477104 3.406896 4.976144 2.160789 0.000000 6.746675 5.395392 4.541413 5.389130 6.742435 7.328049 7.483747 3.464721 5.188863 7.495009 8.416115 4.931555 5.691540 6.698448 5.749639 7.611412 6.970035 6.791691 5.246491 7.654917 8.475976 7.125545 8.547796 6.254511 7.443428 6.390395 8.557902 7.646319 7.660132 5.702454 8.653837 9.493410 8.000173 9.649542 3.406036 3.881213 2.153474 3.406313 4.973507 1.091661 2.479378 2.160803 4.310485 0.000000 6.797433 5.626616 4.354465 4.543697 5.906477 6.901155 7.764972 3.483692 3.871454 6.351756 7.938094 5.703903 6.392966 7.669462 6.027744 8.492142 8.163083 7.046990 5.151344 8.220564 9.503478 7.087732 9.068776 6.493225 7.547511 6.448195 8.428432 7.860613 7.460118 5.863265 8.390123 9.315836 7.694471 9.255630 3.885294 3.404239 3.405539 2.158728 4.303719 2.158945 4.306328 1.092158 2.490013 2.489632 0.000000 5.792965 5.070718 5.294389 6.239680 6.860350 6.666972 5.956945 5.064739 6.726724 7.731870 7.425501 1.949160 3.073340 3.271138 4.357999 4.628616 2.740907 5.448699 4.727282 5.561019 5.154707 6.429037 6.599992 3.183379 4.121020 3.801101 5.297123 4.236921 5.052355 3.667455 5.686976 6.132027 5.745894 6.728545 3.175642 4.448468 3.416286 5.568983 4.777645 4.784667 2.888141 5.707237 6.542289 5.320442 6.753137 0.000000 6.679730 5.787741 5.873636 6.899081 7.685907 7.593288 6.887781 5.430931 7.279281 8.572131 8.424404 2.560371 3.197886 3.259800 4.377829 4.463957 2.806700 5.332551 4.810431 5.370367 4.940768 6.293512 6.352461 4.150136 5.032665 4.863630 6.304414 4.966859 6.169790 4.660174 6.791569 7.088747 6.868141 7.853283 3.410999 4.792315 3.243906 5.752770 5.305975 4.547008 2.438776 5.653168 6.793712 4.898578 6.644125 1.215855 0.000000 6.316815 5.816427 6.182526 7.033104 7.474744 7.153761 6.338930 6.093909 7.575715 8.298473 7.779790 2.552363 3.311706 3.100191 4.701110 4.394817 2.278368 5.636508 5.245776 5.513102 4.735622 6.683565 6.498510 3.304234 3.903904 4.027267 4.979553 3.927178 5.076487 4.145540 5.483600 5.689441 5.836235 6.465954 4.140489 5.296580 4.570830 6.528029 5.424118 5.954020 4.078843 6.805999 7.438292 6.522287 7.872120 1.214581 2.043930 0.000000 4.216520 3.518758 4.186964 5.364552 5.871484 5.389799 4.194238 4.138542 6.108101 6.891411 6.151584 3.450795 5.070700 5.485401 6.200907 6.859610 4.944258 7.441879 6.279102 7.727289 7.389138 8.335354 8.788328 4.103385 5.316748 3.913493 6.172485 5.813780 5.018877 3.269885 6.047991 7.158088 5.302454 6.967525 3.936034 5.013602 3.904873 5.880679 5.428771 4.964344 3.444212 5.859977 6.808531 5.347912 6.778108 2.244665 2.904899 2.896548 0.000000 C24H22BIP(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456.9460309999998 AuxInfo=1/0/N:20,31,42,16,18,27,29,38,40,14,15,25,26,36,37,13,24,35,46,49,12;5,4,6,3,1,2/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.4,21.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:49nC3C2C3C3C3C3HHHHHP4C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHB4HHI/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;;s12;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;s12;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s12;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;s12;s46;s46;s46;/rC:-4.2841,-.3716,.7386;-3.6241,.1887,-.3342;-3.129,-.5037,-1.4173;-3.3293,-1.8907,-1.4245;-3.9985,-2.5116,-.368;-4.4766,-1.7595,.7079;-4.6367,.2297,1.5801;-2.587,-.0069,-2.2262;-2.9523,-2.4852,-2.2603;-4.1478,-3.5934,-.3816;-5.0001,-2.2531,1.5314;1.2715,.2917,.1203;3.0724,.0366,-.0511;3.9437,.81,.7261;3.5961,-.9316,-.9166;5.3204,.6083,.6434;3.5448,1.5749,1.3948;4.9724,-1.1284,-.9968;2.9299,-1.5315,-1.5398;5.8358,-.3605,-.2156;5.9926,1.2168,1.2516;5.3723,-1.8834,-1.6766;6.915,-.5149,-.2812;.7008,-1.0075,1.2608;1.6048,-1.7216,2.0555;-.674,-1.2548,1.3784;1.1378,-2.6759,2.9576;2.6779,-1.5377,1.9714;-1.1324,-2.212,2.2794;-1.3925,-.7056,.7668;-.2294,-2.9221,3.0698;1.8487,-3.2298,3.5741;-2.2054,-2.3963,2.3566;-.593,-3.6716,3.7762;.5619,-.1191,-1.5049;.2796,-1.4414,-1.8672;.3457,.9137,-2.4248;-.193,-1.7296,-3.1456;.4182,-2.2497,-1.1453;-.1382,.6214,-3.6981;.5434,1.9491,-2.14;-.4031,-.6991,-4.0611;-.4063,-2.7638,-3.4239;-.3128,1.4317,-4.4086;-.7814,-.925,-5.0605;.9459,2.1192,.7149;1.519,2.8317,-.0865;1.3919,2.1707,1.8434;-1.2547,2.5612,.7331; 0.1770131 0.1141048 0.1071640 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 520 520 520 520 MxSgAt= 49 MxSgA2= 49. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 527 527 527 527 527 MxSgAt= 49 MxSgA2= 49. 1 0.7624 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 C C C C C C H H H H H P C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H B H H I 13 13 13 13 13 13 1 1 1 1 1 31 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 127 -0.00057 0.52255 -0.00968 0.05519 -0.01043 0.05973 0.01016 0.00974 0.00238 0.00078 0.00253 -0.00392 0.00013 0.00017 -0.00014 0.00003 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00006 -0.00007 -0.00014 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00023 0.00030 0.00011 0.00005 0.00001 0.00010 0.00002 0.00006 0.00001 -0.00000 0.00000 0.03720 -0.00042 0.00180 0.00024 -0.64562 587.44187 -10.88058 62.04463 -11.72032 67.14751 45.42180 43.52075 10.65599 3.48952 11.32004 -7.10456 0.15079 0.18662 -0.15646 0.03004 0.02118 -0.01769 -0.01078 0.00185 0.00089 -0.00661 0.01255 -0.06320 -0.07356 -0.15271 -0.01234 -0.00341 0.00327 0.05115 -0.01774 -0.00471 -0.00373 0.00186 0.26031 0.33172 0.12460 0.05988 0.05529 0.11141 0.07482 0.06290 0.03028 -0.01256 0.01044 53.35810 -1.87084 8.04721 0.21362 -0.23037 209.61387 -3.88246 22.13907 -4.18210 23.95990 16.20763 15.52929 3.80232 1.24515 4.03927 -2.53508 0.05380 0.06659 -0.05583 0.01072 0.00756 -0.00631 -0.00384 0.00066 0.00032 -0.00236 0.00448 -0.02255 -0.02625 -0.05449 -0.00440 -0.00122 0.00117 0.01825 -0.00633 -0.00168 -0.00133 0.00066 0.09289 0.11837 0.04446 0.02137 0.01973 0.03975 0.02670 0.02245 0.01080 -0.00448 0.00372 19.03950 -0.66756 2.87144 0.07622 -0.21535 195.94952 -3.62937 20.69586 -3.90948 22.39800 15.15108 14.51696 3.55446 1.16398 3.77596 -2.36983 0.05030 0.06225 -0.05219 0.01002 0.00706 -0.00590 -0.00359 0.00062 0.00030 -0.00221 0.00419 -0.02108 -0.02454 -0.05094 -0.00412 -0.00114 0.00109 0.01706 -0.00592 -0.00157 -0.00124 0.00062 0.08683 0.11065 0.04156 0.01997 0.01844 0.03716 0.02496 0.02098 0.01010 -0.00419 0.00348 17.79835 -0.62404 2.68426 0.07126 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 0.079615 0.611466 -0.003802 0.015418 0.029856 0.026900 0.001245 -0.008032 -0.003891 0.001068 0.007644 0.006045 0.001164 0.000870 0.000724 0.000445 0.001064 0.000328 0.000626 0.000399 0.000361 0.000283 0.000246 0.001207 0.000575 0.000823 0.000361 0.000573 0.000322 0.001214 0.000259 0.000246 0.000045 0.000112 0.002600 0.000910 0.001021 0.000506 0.000844 0.000534 0.000928 0.000016 -0.000107 -0.000141 -0.000371 0.033810 0.001634 0.001675 -0.003565 -0.050403 -0.416732 -0.031312 -0.009821 -0.028520 -0.012996 -0.001512 0.000451 -0.000830 -0.001173 -0.003255 0.000631 -0.000650 -0.000477 -0.000466 -0.000202 -0.000549 -0.000130 -0.000318 -0.000205 -0.000193 -0.000125 -0.000117 -0.000803 -0.000411 -0.000110 -0.000221 -0.000372 0.000087 0.000416 -0.000045 -0.000158 0.000405 0.000006 -0.001492 -0.001243 0.000124 -0.000816 -0.001106 0.000484 0.000302 0.000158 -0.000700 0.000949 0.000376 -0.018862 0.000076 0.000379 -0.001396 -0.029211 -0.194734 0.035115 -0.005597 -0.001337 -0.013904 0.000268 0.007581 0.004721 0.000105 -0.004389 -0.006676 -0.000515 -0.000393 -0.000258 -0.000242 -0.000514 -0.000198 -0.000308 -0.000194 -0.000168 -0.000158 -0.000129 -0.000404 -0.000163 -0.000714 -0.000140 -0.000201 -0.000409 -0.001630 -0.000214 -0.000088 -0.000450 -0.000118 -0.001108 0.000333 -0.001145 0.000310 0.000262 -0.001018 -0.001229 -0.000174 0.000808 -0.000808 -0.000005 -0.014949 -0.001710 -0.002054 0.004961 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 -0.050710 0.187854 -0.002885 0.016996 -0.009569 0.012284 -0.010600 -0.004594 0.001967 -0.000626 -0.004856 0.000246 -0.000098 -0.000227 -0.000246 -0.000066 0.000046 -0.000147 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0.000289049 -0.000573786 0.001423206 -0.001386969 0.002903013 -0.003944201 -0.000493800 -0.002318468 -0.003804039 -0.002688087 -0.001145056 -0.000971318 0.002266951 -0.001874943 -0.001167336 0.002256647 -0.000221666 0.000721533 -0.002170849 -0.004105355 0.002096598 -0.005288243 -0.003736411 0.001188760 0.006055369 -0.003806250 0.000205320 -0.000134489 -0.000612664 0.000726876 0.000788275 0.000299243 -0.000858955 0.000199687 0.001610515 0.000393916 -0.005422730 0.002040381 -0.000357356 -0.001201302 0.001426996 -0.000477513 0.002269344 -0.001204765 -0.000075241 -0.000391675 -0.000440119 -0.198179378 -0.013401621 0.050499744 0.007539373 0.007725926 -0.007575395 0.002882095 -0.006881250 -0.005817144 0.164809808 0.014024019 -0.033707312 0.198179378 0.022189698 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7630 0.7653 0.7642 0.7637 0.7632 0.7633 0.7630 0.7628 0.7623 0.7622 0.7620 0.7621 0.7623 0.7623 0.7623 0.7623 0.7622 0.7623 0.7622 0.7623 0.7622 0.7623 0.7623 0.7622 0.7623 0.7622 0.7623 0.7622 0.7622 0.7622 0.7622 0.7622 0.7623 0.7623 0.7624 0.7624 0.7624 0.7624 0.7623 0.7623 0.7622 0.7622 0.7622 0.7622 0.7622 0.7622 0.7621 0.7621 0.7621 0.7621 0.7621 0.7621 0.7621 0.7621 0.7621 0.7621 0.7621 0.7621 0.7621 0.7621 0.7621 0.7621 0.7621 0.7621 0.7621 0.7621 open 1 1 1 -1590.64996008371 -1590.64996102334 -0.000000939637 -1590.64996110418 -0.000000080837 -1590.64996110857 -0.000000004391 -1590.64996110951 -0.000000000939 -1590.64996110984 -0.000000000329 -1590.64996110990 -0.000000000057 -1590.64996110997 -0.000000000075 -1590.64996110997 0.000000000001 -1590.64996111 9 0.7621 1.394377293358e+03 -9.255094906696e+03 3.463317713820e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572284826 LenY= 1572001270 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7621 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 C C C C C C H H H H H P C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H B H H I 13 13 13 13 13 13 1 1 1 1 1 31 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 127 0.00506 0.55917 0.00372 0.05763 -0.01259 0.05773 0.01006 0.01007 0.00217 0.00109 0.00221 0.00117 -0.00012 0.00010 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00066 0.00001 0.00000 0.00016 0.00003 0.00000 0.00000 -0.00001 -0.00000 -0.00012 -0.00001 0.00007 0.00002 0.00001 0.00018 0.00001 0.00014 0.00001 -0.00000 -0.00000 0.00079 0.00014 0.00028 0.00003 5.68587 628.60951 4.18301 64.78255 -14.14796 64.89465 44.97256 44.99007 9.71679 4.87774 9.87099 2.11297 -0.13195 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19.05185 19.18024 56.75718 2-A. 1.39131897e+00 -2.51211650e+00 -8.02794573e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5364 -6.3852 -2.0405 7.5789 -170.9921 -189.4475 -173.3911 4.6428 -0.3315 -5.3374 6.9515 -11.5039 4.5525 4.6428 -0.3315 -5.3374 69.5518 57.2511 -8.9719 -27.0552 15.9479 56.3762 -37.5347 9.2057 4.4803 15.7864 -7759.5805 -3455.7579 -3413.1781 -192.5638 -197.6275 -107.4616 24.6725 20.3606 10.5017 -1910.8724 -1987.0890 -1046.4986 70.6842 -18.8577 -47.5189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 12 12 12 12 12 12 1 1 1 1 1 31 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 126.9004000 0 0 0 0 0 0 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 5 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 12.9400000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "95_p_PhI.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 2 2 3 3 4 4 5 5 6 12 12 12 12 13 13 14 14 15 15 16 16 18 18 20 24 24 25 25 26 26 27 27 29 29 31 35 35 36 36 37 37 38 38 40 40 42 46 46 46 2 6 7 3 49 4 8 5 9 6 10 11 13 24 35 46 14 15 16 17 18 19 20 21 20 22 23 25 26 27 28 29 30 31 32 31 33 34 36 37 38 39 40 41 42 43 42 44 45 47 48 49 1.3787 1.4015 1.0927 1.3776 3.5188 1.4014 1.0931 1.3962 1.0928 1.3971 1.0921 1.0934 1.8269 1.8205 1.8203 1.9492 1.4005 1.4003 1.3939 1.0915 1.3926 1.0919 1.3935 1.0918 1.3948 1.0919 1.0922 1.3995 1.4019 1.3938 1.092 1.3922 1.0917 1.3937 1.0919 1.3945 1.0914 1.0922 1.3998 1.3998 1.3931 1.0926 1.3932 1.0919 1.3943 1.092 1.3949 1.0917 1.0922 1.2159 1.2146 2.2447 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 13 24 24 35 12 12 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 12 12 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 12 12 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 12 12 12 47 47 48 2 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 46 46 46 46 46 46 49 6 7 7 3 49 49 4 8 8 5 9 9 6 10 10 5 11 11 24 35 46 35 46 46 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 47 48 49 48 49 49 46 116.8225 122.012 121.1639 125.4232 111.1248 109.5955 116.7506 122.1129 121.1248 120.3177 119.5393 120.1418 120.4861 119.7748 119.739 120.1957 119.7521 120.0519 105.5536 105.609 108.9154 106.0268 115.1874 114.7586 118.9551 121.5458 119.4835 120.1062 119.9761 119.9172 120.1935 120.298 119.5063 120.1632 119.6241 120.2121 120.1152 119.7044 120.1799 119.9367 120.0497 120.0129 121.1558 119.072 119.7236 120.0282 120.3397 119.6319 119.9029 120.6381 119.4587 120.1177 119.6389 120.2434 120.247 119.0501 120.7029 119.98 119.9887 120.0313 121.5241 118.7126 119.7165 120.0899 120.1498 119.7567 119.9663 120.0182 120.0102 120.0486 119.7387 120.2105 120.1572 119.6505 120.1919 120.0127 120.0073 119.9787 105.642 105.1837 110.5404 114.4859 110.6127 110.1269 121.6625 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 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 6 6 7 7 2 2 7 7 1 1 49 49 1 3 2 2 8 8 3 3 9 9 4 4 10 10 24 24 35 35 46 46 13 13 35 35 46 46 13 13 24 24 46 46 13 13 13 24 24 24 35 35 35 12 12 15 15 12 12 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 12 12 26 26 12 12 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 12 12 37 37 12 12 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 44 12 47 48 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 46 46 46 2 2 2 2 6 6 6 6 3 3 3 3 49 49 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 24 24 24 24 24 24 35 35 35 35 35 35 46 46 46 46 46 46 46 46 46 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 42 49 49 49 3 49 3 49 5 11 5 11 4 8 4 8 46 46 5 9 5 9 6 10 6 10 1 11 1 11 14 15 14 15 14 15 25 26 25 26 25 26 36 37 36 37 36 37 47 48 49 47 48 49 47 48 49 16 17 16 17 18 19 18 19 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 45 2 2 2 -0.8086 -136.5356 178.7361 43.009 0.5801 -179.6166 -178.9687 0.8346 0.6144 -178.1532 136.8895 -41.8781 105.0746 -37.7807 -0.1913 -179.8031 178.5893 -1.0225 0.0189 -179.8646 179.6284 -0.2551 -0.2209 179.9763 179.6626 -0.1402 -97.6107 80.9452 150.3455 -31.0985 26.6079 -154.8361 15.7573 -166.7831 127.5065 -55.0339 -104.4247 73.0349 83.141 -94.3659 -28.5694 153.9236 -156.892 25.601 54.2656 -67.1986 173.9565 172.5851 51.1209 -67.724 -63.8505 174.6852 55.8403 178.1242 -2.1244 -0.4621 179.2893 -178.1548 2.3803 0.3937 -179.0712 0.1984 179.9013 -179.5531 0.1498 -0.0609 -179.8155 179.4081 -0.3464 0.1373 179.8136 -179.5638 0.1125 -0.2061 -179.8826 179.5472 -0.1292 177.5552 -2.6175 0.1119 179.9392 -177.7694 2.4327 -0.2727 179.9294 0.0573 179.9629 -179.7712 0.1344 0.2653 -179.7426 -179.9345 0.0577 -0.0662 179.8979 -179.9712 -0.0071 -0.0958 179.9401 179.9122 -0.0519 -176.4018 4.2891 1.0806 -178.2285 177.0414 -3.7943 -0.5117 178.6525 -0.872 179.6718 178.4399 -1.0163 -0.2656 179.4921 -179.4299 0.3278 0.0917 -179.4973 179.5453 -0.0436 0.4781 -179.9328 -179.2783 0.3108 -2.3563 114.2948 -118.1546 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00027 0.00151 0.00279 0.00351 0.00551 0.00918 0.01079 0.01269 0.01375 0.01598 0.01647 0.01781 0.01784 0.01802 0.01838 0.01847 0.01855 0.01863 0.01930 0.02154 0.02168 0.02180 0.02212 0.02349 0.02430 0.02472 0.02488 0.02519 0.02642 0.02648 0.02660 0.02754 0.02803 0.02830 0.02931 0.02972 0.02976 0.02998 0.03024 0.03025 0.03034 0.03064 0.03095 0.03274 0.03660 0.04506 0.05004 0.06219 0.06789 0.07414 0.09632 0.10610 0.10795 0.11017 0.11058 0.11074 0.11212 0.11553 0.11638 0.11667 0.11949 0.11961 0.12033 0.12060 0.12075 0.12108 0.12248 0.12281 0.12301 0.12669 0.12785 0.12820 0.13128 0.13951 0.14368 0.16170 0.16363 0.17732 0.17840 0.18157 0.18341 0.19268 0.19331 0.19368 0.19424 0.19437 0.19444 0.19457 0.22035 0.22835 0.22908 0.23706 0.24427 0.24948 0.26615 0.28301 0.28947 0.29180 0.29327 0.33272 0.36062 0.36121 0.36238 0.36394 0.36406 0.36433 0.36448 0.36459 0.36479 0.36539 0.36563 0.36566 0.36628 0.36635 0.36741 0.36764 0.36774 0.36863 0.36921 0.37890 0.42367 0.42818 0.43099 0.43222 0.43355 0.43368 0.43449 0.43639 0.48051 0.48978 0.49081 0.49158 0.49221 0.49305 0.49403 0.50004 0.52779 0.52810 0.52863 0.52941 1.52214 Angle between quadratic step and forces= 72.79 degrees. 1 2 0.00052288 0.00000021 0.00000010 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 D1 D2 D3 D4 D5 D6 D7 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10.067963 10.447785 10.641746 8.666616 9.269646 10.495289 11.137755 4.622824 2.796620 2.415990 2.415300 1.393531 3.404105 1.394774 3.401344 0.000000 10.411415 9.800612 9.658487 10.184106 10.786402 10.897650 10.680124 9.338184 10.298086 11.341647 11.530695 4.942088 3.408435 2.153991 3.880715 1.091818 2.477998 3.405309 4.972495 2.159912 0.000000 10.068027 9.328986 8.616383 8.705233 9.482529 10.134216 10.735550 8.195904 8.366699 9.758707 10.863387 4.977554 3.408598 3.881870 2.153694 3.404973 4.973315 1.091902 2.471400 2.160758 4.309424 0.000000 11.246372 10.562641 10.108008 10.399293 11.094978 11.502016 11.724390 9.712259 10.254889 11.483556 12.176828 5.714915 3.888781 3.405706 3.404730 2.158469 4.305195 2.159194 4.300996 1.092161 2.489837 2.489986 0.000000 5.052409 4.762313 4.700366 4.922679 5.196082 5.260927 5.488364 4.895909 5.284670 5.735305 5.841660 1.820532 2.904385 3.755699 3.623476 4.932820 3.843794 4.832940 3.617536 5.382022 5.740230 5.587322 6.421538 0.000000 6.183564 6.058160 5.996036 6.040225 6.155877 6.229088 6.556728 6.232506 6.322739 6.521942 6.646951 2.812379 3.111691 3.694128 3.663692 4.607404 3.881606 4.583495 3.836361 4.991136 5.341614 5.305498 5.925702 1.399543 0.000000 3.771219 3.703980 3.795637 3.912906 3.959996 3.894089 4.236435 4.267288 4.465971 4.542419 4.442343 2.785656 4.212721 5.100242 4.858585 6.320230 5.079981 6.126941 4.645492 6.761553 7.111192 6.803400 7.803533 1.401888 2.422725 0.000000 6.295288 6.458896 6.485650 6.306663 6.121122 6.117381 6.609450 6.918768 6.632672 6.318973 6.315545 4.107948 4.489206 5.000470 4.908767 5.799709 5.128901 5.721575 4.974725 6.123901 6.452373 6.327351 6.966810 2.419478 1.393829 2.792153 0.000000 7.165893 6.929051 6.802415 6.909672 7.141167 7.268663 7.535340 6.905258 7.106707 7.506871 7.723811 2.958288 2.593180 2.943608 3.090488 3.654021 3.282127 3.773868 3.520214 4.017580 4.369490 4.548304 4.906428 2.166819 1.091986 3.415770 2.154128 0.000000 3.961571 4.336193 4.535431 4.318348 3.913179 3.722616 4.327906 5.222892 4.898569 4.252264 3.939523 4.087718 5.307361 6.108385 5.849216 7.229822 6.082727 7.012586 5.617087 7.629513 7.973650 7.620333 8.613828 2.418539 2.789860 1.392163 2.414342 3.881820 0.000000 2.911044 2.644249 2.797566 3.155506 3.367612 3.259800 3.473009 3.297397 3.842320 4.153297 3.999261 2.917091 4.599417 5.547360 5.269780 6.841387 5.474646 6.618131 4.968376 7.302848 7.646553 7.288263 8.375445 2.171872 3.417127 1.091717 3.883813 4.325702 2.150553 0.000000 5.327329 5.726129 5.864347 5.556232 5.117943 4.996923 5.619419 6.488786 6.001297 5.264673 5.057076 4.613147 5.421783 6.069293 5.872659 7.010842 6.105181 6.841978 5.758704 7.358135 7.690868 7.415235 8.250207 2.793509 2.415460 2.416293 1.393653 3.402283 1.394470 3.401422 0.000000 7.336290 7.544052 7.557997 7.320572 7.088450 7.098372 7.616127 7.981600 7.592429 7.192915 7.213391 4.966194 5.030779 5.368442 5.338687 5.947513 5.541766 5.921645 5.495858 6.204150 6.506755 6.465127 6.921056 3.407027 2.154156 3.884079 1.091929 2.473730 3.405819 4.975742 2.160447 0.000000 3.322383 3.991903 4.321705 3.976815 3.263741 2.877867 3.661985 5.182337 4.677787 3.564234 2.917511 4.931045 6.290520 7.123886 6.820292 8.282538 7.054059 8.023245 6.503850 8.684519 9.026738 8.599434 9.678761 3.402287 3.881176 2.145867 3.408224 4.973149 1.091372 2.459010 2.165582 4.314265 0.000000 5.808763 6.402000 6.590906 6.140566 5.488003 5.305992 6.032839 7.309960 6.588958 5.470900 5.145338 5.705290 6.467936 7.068917 6.861418 7.943601 7.093526 7.760324 6.726831 8.259982 8.581367 8.277391 9.099289 3.885749 3.404982 3.405456 2.157995 4.302291 2.159183 4.300390 1.092240 2.489564 2.498356 0.000000 5.346126 4.357443 3.711858 4.276262 5.273883 5.742324 6.055140 3.232327 4.303358 5.959332 6.686408 1.820331 2.905292 4.156619 3.195777 5.271464 4.491782 4.552962 2.757509 5.434600 6.235065 5.126649 6.481994 2.908235 4.041334 3.336315 5.175287 4.309907 4.644593 3.053509 5.423220 6.093373 5.268257 6.468772 0.000000 5.363037 4.499519 3.563673 3.663584 4.657772 5.417938 6.232719 3.225450 3.418944 5.141943 6.331168 2.817397 3.644575 5.021970 3.487574 5.992901 5.513708 4.783109 2.671998 5.896433 7.030800 5.115414 6.884959 3.185966 4.150004 3.387968 5.053704 4.527329 4.447728 3.205436 5.179367 5.938748 4.992720 6.130582 1.399821 0.000000 5.752836 4.544835 3.885568 4.729824 5.902159 6.341552 6.429038 3.080211 4.738864 6.684318 7.365940 2.778721 3.720003 4.783738 4.030443 5.852739 5.026015 5.254979 3.666082 6.053469 6.744995 5.800825 7.056243 4.171390 5.348160 4.495182 6.517897 5.547531 5.838184 3.978621 6.725674 7.444063 6.350241 7.769101 1.399788 2.421062 0.000000 5.802476 4.832814 3.620740 3.581162 4.775817 5.761965 6.776301 3.089332 2.994748 5.172400 6.727254 4.110535 4.833081 6.209050 4.467978 7.086633 6.745870 5.626733 3.517161 6.841481 8.141184 5.757948 7.759111 4.553790 5.503066 4.574234 6.317928 5.870536 5.526870 4.218270 6.328889 7.181492 5.896459 7.200252 2.419816 1.393076 2.792252 0.000000 5.402593 4.789931 3.962917 3.774964 4.492186 5.256794 6.255198 3.902468 3.557936 4.820440 6.043333 2.964565 3.670102 5.029272 3.448067 5.949782 5.554813 4.692569 2.641978 5.812417 6.988304 4.995956 6.779737 2.722589 3.454296 2.924363 4.187324 3.915035 3.759605 3.052624 4.317245 5.027910 4.378088 5.221681 2.165550 1.092592 3.413102 2.155289 0.000000 6.153002 4.863553 3.925883 4.654394 5.983924 6.626007 6.946221 2.925346 4.431449 6.696310 7.697244 4.083644 4.893978 6.022568 4.908556 6.974649 6.357038 6.039637 4.325171 6.984325 7.901987 6.381727 7.919224 5.286602 6.452275 5.438606 7.536552 6.688515 6.689363 4.823810 7.640008 8.465519 7.073824 8.631516 2.418372 2.789606 1.393179 2.415698 3.881985 0.000000 6.080934 4.871120 4.474932 5.500386 6.608116 6.860440 6.605299 3.692252 5.647840 7.471201 7.865586 2.895878 3.796986 4.590650 4.371973 5.689036 4.652265 5.513041 4.262704 6.086608 6.460122 6.182329 7.079789 4.509073 5.674765 4.911892 6.908707 5.798113 6.297193 4.386858 7.174150 7.821525 6.830646 8.239305 2.163576 3.411679 1.091939 3.884131 4.316857 2.157548 0.000000 6.181234 5.005302 3.802445 4.115201 5.463653 6.361010 7.114110 2.935224 3.596088 5.994888 7.404264 4.611927 5.357286 6.639970 5.092671 7.523290 7.108035 6.202381 4.261286 7.336597 8.532311 6.359462 8.238633 5.443939 6.518420 5.474546 7.452833 6.825478 6.559207 4.928210 7.471403 8.352921 6.878630 8.384276 2.793137 2.414550 2.416462 1.394324 3.403032 1.394905 3.405809 0.000000 6.171459 5.349558 4.067870 3.647487 4.722933 5.886299 7.204041 3.713534 2.813146 4.893113 6.776311 4.971157 5.596411 6.994100 5.065862 7.791624 7.593157 6.123367 4.024735 7.418410 8.868589 6.100806 8.278596 5.124166 5.929130 5.040937 6.566280 6.334456 5.775799 4.771824 6.498047 7.367109 6.065131 7.259565 3.408007 2.154635 3.884280 1.092035 2.477104 3.406896 4.976144 2.160789 0.000000 6.746675 5.395392 4.541413 5.389130 6.742435 7.328049 7.483747 3.464721 5.188863 7.495009 8.416115 4.931555 5.691540 6.698448 5.749639 7.611412 6.970035 6.791691 5.246491 7.654917 8.475976 7.125545 8.547796 6.254511 7.443428 6.390395 8.557902 7.646319 7.660132 5.702454 8.653837 9.493410 8.000173 9.649542 3.406036 3.881213 2.153474 3.406313 4.973507 1.091661 2.479378 2.160803 4.310485 0.000000 6.797433 5.626616 4.354465 4.543697 5.906477 6.901155 7.764972 3.483692 3.871454 6.351756 7.938094 5.703903 6.392966 7.669462 6.027744 8.492142 8.163083 7.046990 5.151344 8.220564 9.503478 7.087732 9.068776 6.493225 7.547511 6.448195 8.428432 7.860613 7.460118 5.863265 8.390123 9.315836 7.694471 9.255630 3.885294 3.404239 3.405539 2.158728 4.303719 2.158945 4.306328 1.092158 2.490013 2.489632 0.000000 5.792965 5.070718 5.294389 6.239680 6.860350 6.666972 5.956945 5.064739 6.726724 7.731870 7.425501 1.949160 3.073340 3.271138 4.357999 4.628616 2.740907 5.448699 4.727282 5.561019 5.154707 6.429037 6.599992 3.183379 4.121020 3.801101 5.297123 4.236921 5.052355 3.667455 5.686976 6.132027 5.745894 6.728545 3.175642 4.448468 3.416286 5.568983 4.777645 4.784667 2.888141 5.707237 6.542289 5.320442 6.753137 0.000000 6.679730 5.787741 5.873636 6.899081 7.685907 7.593288 6.887781 5.430931 7.279281 8.572131 8.424404 2.560371 3.197886 3.259800 4.377829 4.463957 2.806700 5.332551 4.810431 5.370367 4.940768 6.293512 6.352461 4.150136 5.032665 4.863630 6.304414 4.966859 6.169790 4.660174 6.791569 7.088747 6.868141 7.853283 3.410999 4.792315 3.243906 5.752770 5.305975 4.547008 2.438776 5.653168 6.793712 4.898578 6.644125 1.215855 0.000000 6.316815 5.816427 6.182526 7.033104 7.474744 7.153761 6.338930 6.093909 7.575715 8.298473 7.779790 2.552363 3.311706 3.100191 4.701110 4.394817 2.278368 5.636508 5.245776 5.513102 4.735622 6.683565 6.498510 3.304234 3.903904 4.027267 4.979553 3.927178 5.076487 4.145540 5.483600 5.689441 5.836235 6.465954 4.140489 5.296580 4.570830 6.528029 5.424118 5.954020 4.078843 6.805999 7.438292 6.522287 7.872120 1.214581 2.043930 0.000000 4.216520 3.518758 4.186964 5.364552 5.871484 5.389799 4.194238 4.138542 6.108101 6.891411 6.151584 3.450795 5.070700 5.485401 6.200907 6.859610 4.944258 7.441879 6.279102 7.727289 7.389138 8.335354 8.788328 4.103385 5.316748 3.913493 6.172485 5.813780 5.018877 3.269885 6.047991 7.158088 5.302454 6.967525 3.936034 5.013602 3.904873 5.880679 5.428771 4.964344 3.444212 5.859977 6.808531 5.347912 6.778108 2.244665 2.904899 2.896548 0.000000 C24H22BIP(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456.9460309999998 AuxInfo=1/0/N:20,31,42,16,18,27,29,38,40,14,15,25,26,36,37,13,24,35,46,49,12;5,4,6,3,1,2/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.4,21.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:49nC3C2C3C3C3C3HHHHHP4C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHB4HHI/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;;s12;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;s12;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s12;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;s12;s46;s46;s46;/rC:-4.2841,-.3716,.7386;-3.6241,.1887,-.3342;-3.129,-.5037,-1.4173;-3.3293,-1.8907,-1.4245;-3.9985,-2.5116,-.368;-4.4766,-1.7595,.7079;-4.6367,.2297,1.5801;-2.587,-.0069,-2.2262;-2.9523,-2.4852,-2.2603;-4.1478,-3.5934,-.3816;-5.0001,-2.2531,1.5314;1.2715,.2917,.1203;3.0724,.0366,-.0511;3.9437,.81,.7261;3.5961,-.9316,-.9166;5.3204,.6083,.6434;3.5448,1.5749,1.3948;4.9724,-1.1284,-.9968;2.9299,-1.5315,-1.5398;5.8358,-.3605,-.2156;5.9926,1.2168,1.2516;5.3723,-1.8834,-1.6766;6.915,-.5149,-.2812;.7008,-1.0075,1.2608;1.6048,-1.7216,2.0555;-.674,-1.2548,1.3784;1.1378,-2.6759,2.9576;2.6779,-1.5377,1.9714;-1.1324,-2.212,2.2794;-1.3925,-.7056,.7668;-.2294,-2.9221,3.0698;1.8487,-3.2298,3.5741;-2.2054,-2.3963,2.3566;-.593,-3.6716,3.7762;.5619,-.1191,-1.5049;.2796,-1.4414,-1.8672;.3457,.9137,-2.4248;-.193,-1.7296,-3.1456;.4182,-2.2497,-1.1453;-.1382,.6214,-3.6981;.5434,1.9491,-2.14;-.4031,-.6991,-4.0611;-.4063,-2.7638,-3.4239;-.3128,1.4317,-4.4086;-.7814,-.925,-5.0605;.9459,2.1192,.7149;1.519,2.8317,-.0865;1.3919,2.1707,1.8434;-1.2547,2.5612,.7331; 0.1770131 0.1141048 0.1071640 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 527 527 527 527 527 MxSgAt= 49 MxSgA2= 49. 1 open 1 1 1 -1590.64996110995 -1590.64996111 1 0.7621 1.394377293662e+03 -9.255094911151e+03 3.463317717970e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572284826 LenY= 1572001270 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7621 Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 14799 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 8.41D-14 1.00D-09 XBig12= 3.36D+02 3.52D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 8.41D-14 1.00D-09 XBig12= 4.39D+01 9.05D-01. 147 vectors produced by pass 2 Test12= 8.41D-14 1.00D-09 XBig12= 9.77D-01 9.67D-02. 147 vectors produced by pass 3 Test12= 8.41D-14 1.00D-09 XBig12= 1.70D-02 1.53D-02. 147 vectors produced by pass 4 Test12= 8.41D-14 1.00D-09 XBig12= 1.90D-04 1.85D-03. 147 vectors produced by pass 5 Test12= 8.41D-14 1.00D-09 XBig12= 1.85D-06 1.31D-04. 146 vectors produced by pass 6 Test12= 8.41D-14 1.00D-09 XBig12= 1.72D-08 9.48D-06. 88 vectors produced by pass 7 Test12= 8.41D-14 1.00D-09 XBig12= 1.39D-10 8.77D-07. 18 vectors produced by pass 8 Test12= 8.41D-14 1.00D-09 XBig12= 1.12D-12 7.80D-08. 3 vectors produced by pass 9 Test12= 8.41D-14 1.00D-09 XBig12= 1.45D-14 1.06D-08. 2 vectors produced by pass 10 Test12= 8.41D-14 1.00D-09 XBig12= 3.77D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1139 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 304.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.439 9.853 284.539 1.250 -4.731 288.288 360.670 6.892 361.878 -0.172 1.938 342.476 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 C C C C C C H H H H H P C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H B H H I 13 13 13 13 13 13 1 1 1 1 1 31 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 127 0.00506 0.55917 0.00372 0.05763 -0.01259 0.05773 0.01006 0.01007 0.00217 0.00109 0.00221 0.00117 -0.00012 0.00010 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00066 0.00001 0.00000 0.00016 0.00003 0.00000 0.00000 -0.00001 -0.00000 -0.00012 -0.00001 0.00007 0.00002 0.00001 0.00018 0.00001 0.00014 0.00001 -0.00000 -0.00000 0.00079 0.00014 0.00028 0.00003 5.68586 628.60958 4.18290 64.78260 -14.14801 64.89470 44.97253 44.99013 9.71675 4.87776 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6714 29.4886 33.3379 39.3698 43.5222 45.9099 50.3483 57.1835 63.7900 66.1783 74.6796 78.2176 88.0928 107.2667 125.4169 154.8077 196.1965 219.1354 232.9615 253.7185 262.1988 281.4435 373.4142 410.6960 412.3515 413.9082 419.4292 437.7180 440.3045 454.6672 496.6904 513.4235 517.2741 546.0169 604.4709 614.7790 627.4622 632.4671 633.7220 643.5278 662.4400 692.5492 720.5559 723.5916 723.9555 725.5011 734.9231 739.2611 742.2609 778.7959 779.9916 786.8020 849.3635 875.3085 880.0181 881.6700 884.1119 916.5953 964.0122 966.9219 968.8465 979.1972 985.6112 1001.0863 1019.9001 1020.2278 1020.8486 1022.0870 1023.2573 1025.1010 1028.5603 1037.6159 1044.9533 1047.5457 1048.3171 1058.4596 1061.7763 1062.1977 1062.8028 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Gaussian 16 11-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 141 C1[X(C24H22BIP)] UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456.9460309999998 AuxInfo=1/0/N:20,31,42,16,18,27,29,38,40,14,15,25,26,36,37,13,24,35,46,49,12;5,4,6,3,1,2/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.4,21.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:49nC3C2C3C3C3C3HHHHHP4C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHB4HHI/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;;s12;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;s12;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s12;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;s12;s46;s46;s46;/rC:4.0319,1.5732,.1738;3.5952,.3008,.4757;3.2869,-.6768,-.4445;3.4455,-.3432,-1.7964;3.8924,.9284,-2.1608;4.1871,1.883,-1.1842;4.2417,2.313,.9501;2.9163,-1.6606,-.1451;3.2109,-1.0836,-2.5652;4.0107,1.1796,-3.2171;4.5369,2.8765,-1.4776;-1.296,-.1897,.6142;-3.0417,-.6304,.3049;-4.018,-.2157,1.2194;-3.4258,-1.3445,-.8367;-5.3616,-.505,.987;-3.7264,.3313,2.1178;-4.7693,-1.6323,-1.0638;-2.6743,-1.6874,-1.5508;-5.7387,-1.2111,-.1537;-6.116,-.1793,1.706;-5.0596,-2.1923,-1.9551;-6.7917,-1.4394,-.3324;-.9807,1.2927,-.3945;-2.0347,2.0435,-.9274;.3419,1.7132,-.5924;-1.7678,3.2029,-1.6535;-3.0686,1.7247,-.7802;.6005,2.8706,-1.3217;1.1754,1.1396,-.1824;-.4517,3.6166,-1.8517;-2.5949,3.7836,-2.067;1.6355,3.1828,-1.4709;-.2449,4.5246,-2.4225;-.3133,-1.5261,-.1354;-.0073,-1.5318,-1.5014;.0967,-2.5935,.672;.6825,-2.6064,-2.0581;-.2985,-.6888,-2.1325;.7967,-3.6603,.1126;-.1201,-2.5837,1.7421;1.0856,-3.6703,-1.252;.9135,-2.6074,-3.1255;1.1212,-4.4861,.7485;1.6336,-4.5086,-1.6877;-1.0326,.0403,2.5317;-1.429,-.9892,3.0429;-1.6757,1.028,2.825;1.1393,.3672,2.9948; chk=95_p_PhI.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 12 12 12 12 12 12 1 1 1 1 1 31 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 126.9004000 0 0 0 0 0 0 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 5 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 12.9400000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "95_p_PhI.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1337 A 1175 A 1175 1827 1337 106 105 2806.7989278885 49 49 49 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0489894796 0.000000 1.378651 0.000000 2.449469 1.377556 0.000000 2.810373 2.366335 1.401422 0.000000 2.426060 2.726390 2.426699 1.396220 0.000000 1.401490 2.368237 2.812460 2.425012 1.397127 0.000000 1.092728 2.166081 3.434512 3.902949 3.423068 2.177898 0.000000 3.435645 2.166448 1.093108 2.177743 3.423288 3.905337 4.329641 0.000000 3.903174 3.363215 2.160644 1.092826 2.162420 3.414798 4.995722 2.505341 0.000000 3.413693 3.818507 3.414223 2.157914 1.092117 2.158345 4.324760 4.324534 2.487316 0.000000 2.163490 3.366895 3.905876 3.414612 2.162777 1.093429 2.509654 4.998750 4.315564 2.486445 0.000000 5.629200 4.917729 4.728768 5.321353 5.989181 6.131414 6.086279 4.525827 5.587444 6.686920 6.913754 0.000000 7.410053 6.704170 6.373032 6.825148 7.522741 7.796796 7.882187 6.063124 6.894770 8.088102 8.538821 1.826885 0.000000 8.312251 7.666883 7.506170 8.050799 8.678065 8.803668 8.642324 7.213386 8.205641 9.278426 9.487975 2.788565 1.400471 0.000000 8.071664 7.329754 6.757264 7.009948 7.776615 8.276106 8.681140 6.387531 6.863054 8.206069 9.035117 2.824034 1.400307 2.419209 0.000000 9.654912 9.007549 8.767871 9.237918 9.879246 10.079353 10.008315 8.434457 9.297314 10.409236 10.746575 4.094818 2.421315 1.393925 2.788912 0.000000 8.093939 7.503577 7.534451 8.198308 8.758353 8.713982 8.293458 7.294697 8.488675 9.436264 9.364118 2.904980 2.163365 1.091485 3.409976 2.156851 0.000000 9.448128 8.721947 8.136262 8.347566 9.098636 9.622264 10.040902 7.740327 8.138692 9.467414 10.349198 4.118314 2.421050 2.789984 1.392558 2.413972 3.881442 0.000000 7.653663 6.882364 6.146640 6.270544 7.094787 7.743423 8.371948 5.764661 6.002416 7.462295 8.534432 2.971542 2.166969 3.412495 1.091872 3.880705 4.317436 2.151546 0.000000 10.164819 9.476521 9.046076 9.370266 10.067963 10.447785 10.641746 8.666616 9.269646 10.495289 11.137755 4.622824 2.796620 2.415990 2.415300 1.393531 3.404105 1.394774 3.401344 0.000000 10.411415 9.800612 9.658487 10.184106 10.786402 10.897650 10.680124 9.338184 10.298086 11.341647 11.530695 4.942088 3.408435 2.153991 3.880715 1.091818 2.477998 3.405309 4.972495 2.159912 0.000000 10.068027 9.328986 8.616383 8.705233 9.482529 10.134216 10.735550 8.195904 8.366699 9.758707 10.863387 4.977554 3.408598 3.881870 2.153694 3.404973 4.973315 1.091902 2.471400 2.160758 4.309424 0.000000 11.246372 10.562641 10.108008 10.399293 11.094978 11.502016 11.724390 9.712259 10.254889 11.483556 12.176828 5.714915 3.888781 3.405706 3.404730 2.158469 4.305195 2.159194 4.300996 1.092161 2.489837 2.489986 0.000000 5.052409 4.762313 4.700366 4.922679 5.196082 5.260927 5.488364 4.895909 5.284670 5.735305 5.841660 1.820532 2.904385 3.755699 3.623476 4.932820 3.843794 4.832940 3.617536 5.382022 5.740230 5.587322 6.421538 0.000000 6.183564 6.058160 5.996036 6.040225 6.155877 6.229088 6.556728 6.232506 6.322739 6.521942 6.646951 2.812379 3.111691 3.694128 3.663692 4.607404 3.881606 4.583495 3.836361 4.991136 5.341614 5.305498 5.925702 1.399543 0.000000 3.771219 3.703980 3.795637 3.912906 3.959996 3.894089 4.236435 4.267288 4.465971 4.542419 4.442343 2.785656 4.212721 5.100242 4.858585 6.320230 5.079981 6.126941 4.645492 6.761553 7.111192 6.803400 7.803533 1.401888 2.422725 0.000000 6.295288 6.458896 6.485650 6.306663 6.121122 6.117381 6.609450 6.918768 6.632672 6.318973 6.315545 4.107948 4.489206 5.000470 4.908767 5.799709 5.128901 5.721575 4.974725 6.123901 6.452373 6.327351 6.966810 2.419478 1.393829 2.792153 0.000000 7.165893 6.929051 6.802415 6.909672 7.141167 7.268663 7.535340 6.905258 7.106707 7.506871 7.723811 2.958288 2.593180 2.943608 3.090488 3.654021 3.282127 3.773868 3.520214 4.017580 4.369490 4.548304 4.906428 2.166819 1.091986 3.415770 2.154128 0.000000 3.961571 4.336193 4.535431 4.318348 3.913179 3.722616 4.327906 5.222892 4.898569 4.252264 3.939523 4.087718 5.307361 6.108385 5.849216 7.229822 6.082727 7.012586 5.617087 7.629513 7.973650 7.620333 8.613828 2.418539 2.789860 1.392163 2.414342 3.881820 0.000000 2.911044 2.644249 2.797566 3.155506 3.367612 3.259800 3.473009 3.297397 3.842320 4.153297 3.999261 2.917091 4.599417 5.547360 5.269780 6.841387 5.474646 6.618131 4.968376 7.302848 7.646553 7.288263 8.375445 2.171872 3.417127 1.091717 3.883813 4.325702 2.150553 0.000000 5.327329 5.726129 5.864347 5.556232 5.117943 4.996923 5.619419 6.488786 6.001297 5.264673 5.057076 4.613147 5.421783 6.069293 5.872659 7.010842 6.105181 6.841978 5.758704 7.358135 7.690868 7.415235 8.250207 2.793509 2.415460 2.416293 1.393653 3.402283 1.394470 3.401422 0.000000 7.336290 7.544052 7.557997 7.320572 7.088450 7.098372 7.616127 7.981600 7.592429 7.192915 7.213391 4.966194 5.030779 5.368442 5.338687 5.947513 5.541766 5.921645 5.495858 6.204150 6.506755 6.465127 6.921056 3.407027 2.154156 3.884079 1.091929 2.473730 3.405819 4.975742 2.160447 0.000000 3.322383 3.991903 4.321705 3.976815 3.263741 2.877867 3.661985 5.182337 4.677787 3.564234 2.917511 4.931045 6.290520 7.123886 6.820292 8.282538 7.054059 8.023245 6.503850 8.684519 9.026738 8.599434 9.678761 3.402287 3.881176 2.145867 3.408224 4.973149 1.091372 2.459010 2.165582 4.314265 0.000000 5.808763 6.402000 6.590906 6.140566 5.488003 5.305992 6.032839 7.309960 6.588958 5.470900 5.145338 5.705290 6.467936 7.068917 6.861418 7.943601 7.093526 7.760324 6.726831 8.259982 8.581367 8.277391 9.099289 3.885749 3.404982 3.405456 2.157995 4.302291 2.159183 4.300390 1.092240 2.489564 2.498356 0.000000 5.346126 4.357443 3.711858 4.276262 5.273883 5.742324 6.055140 3.232327 4.303358 5.959332 6.686408 1.820331 2.905292 4.156619 3.195777 5.271464 4.491782 4.552962 2.757509 5.434600 6.235065 5.126649 6.481994 2.908235 4.041334 3.336315 5.175287 4.309907 4.644593 3.053509 5.423220 6.093373 5.268257 6.468772 0.000000 5.363037 4.499519 3.563673 3.663584 4.657772 5.417938 6.232719 3.225450 3.418944 5.141943 6.331168 2.817397 3.644575 5.021970 3.487574 5.992901 5.513708 4.783109 2.671998 5.896433 7.030800 5.115414 6.884959 3.185966 4.150004 3.387968 5.053704 4.527329 4.447728 3.205436 5.179367 5.938748 4.992720 6.130582 1.399821 0.000000 5.752836 4.544835 3.885568 4.729824 5.902159 6.341552 6.429038 3.080211 4.738864 6.684318 7.365940 2.778721 3.720003 4.783738 4.030443 5.852739 5.026015 5.254979 3.666082 6.053469 6.744995 5.800825 7.056243 4.171390 5.348160 4.495182 6.517897 5.547531 5.838184 3.978621 6.725674 7.444063 6.350241 7.769101 1.399788 2.421062 0.000000 5.802476 4.832814 3.620740 3.581162 4.775817 5.761965 6.776301 3.089332 2.994748 5.172400 6.727254 4.110535 4.833081 6.209050 4.467978 7.086633 6.745870 5.626733 3.517161 6.841481 8.141184 5.757948 7.759111 4.553790 5.503066 4.574234 6.317928 5.870536 5.526870 4.218270 6.328889 7.181492 5.896459 7.200252 2.419816 1.393076 2.792252 0.000000 5.402593 4.789931 3.962917 3.774964 4.492186 5.256794 6.255198 3.902468 3.557936 4.820440 6.043333 2.964565 3.670102 5.029272 3.448067 5.949782 5.554813 4.692569 2.641978 5.812417 6.988304 4.995956 6.779737 2.722589 3.454296 2.924363 4.187324 3.915035 3.759605 3.052624 4.317245 5.027910 4.378088 5.221681 2.165550 1.092592 3.413102 2.155289 0.000000 6.153002 4.863553 3.925883 4.654394 5.983924 6.626007 6.946221 2.925346 4.431449 6.696310 7.697244 4.083644 4.893978 6.022568 4.908556 6.974649 6.357038 6.039637 4.325171 6.984325 7.901987 6.381727 7.919224 5.286602 6.452275 5.438606 7.536552 6.688515 6.689363 4.823810 7.640008 8.465519 7.073824 8.631516 2.418372 2.789606 1.393179 2.415698 3.881985 0.000000 6.080934 4.871120 4.474932 5.500386 6.608116 6.860440 6.605299 3.692252 5.647840 7.471201 7.865586 2.895878 3.796986 4.590650 4.371973 5.689036 4.652265 5.513041 4.262704 6.086608 6.460122 6.182329 7.079789 4.509073 5.674765 4.911892 6.908707 5.798113 6.297193 4.386858 7.174150 7.821525 6.830646 8.239305 2.163576 3.411679 1.091939 3.884131 4.316857 2.157548 0.000000 6.181234 5.005302 3.802445 4.115201 5.463653 6.361010 7.114110 2.935224 3.596088 5.994888 7.404264 4.611927 5.357286 6.639970 5.092671 7.523290 7.108035 6.202381 4.261286 7.336597 8.532311 6.359462 8.238633 5.443939 6.518420 5.474546 7.452833 6.825478 6.559207 4.928210 7.471403 8.352921 6.878630 8.384276 2.793137 2.414550 2.416462 1.394324 3.403032 1.394905 3.405809 0.000000 6.171459 5.349558 4.067870 3.647487 4.722933 5.886299 7.204041 3.713534 2.813146 4.893113 6.776311 4.971157 5.596411 6.994100 5.065862 7.791624 7.593157 6.123367 4.024735 7.418410 8.868589 6.100806 8.278596 5.124166 5.929130 5.040937 6.566280 6.334456 5.775799 4.771824 6.498047 7.367109 6.065131 7.259565 3.408007 2.154635 3.884280 1.092035 2.477104 3.406896 4.976144 2.160789 0.000000 6.746675 5.395392 4.541413 5.389130 6.742435 7.328049 7.483747 3.464721 5.188863 7.495009 8.416115 4.931555 5.691540 6.698448 5.749639 7.611412 6.970035 6.791691 5.246491 7.654917 8.475976 7.125545 8.547796 6.254511 7.443428 6.390395 8.557902 7.646319 7.660132 5.702454 8.653837 9.493410 8.000173 9.649542 3.406036 3.881213 2.153474 3.406313 4.973507 1.091661 2.479378 2.160803 4.310485 0.000000 6.797433 5.626616 4.354465 4.543697 5.906477 6.901155 7.764972 3.483692 3.871454 6.351756 7.938094 5.703903 6.392966 7.669462 6.027744 8.492142 8.163083 7.046990 5.151344 8.220564 9.503478 7.087732 9.068776 6.493225 7.547511 6.448195 8.428432 7.860613 7.460118 5.863265 8.390123 9.315836 7.694471 9.255630 3.885294 3.404239 3.405539 2.158728 4.303719 2.158945 4.306328 1.092158 2.490013 2.489632 0.000000 5.792965 5.070718 5.294389 6.239680 6.860350 6.666972 5.956945 5.064739 6.726724 7.731870 7.425501 1.949160 3.073340 3.271138 4.357999 4.628616 2.740907 5.448699 4.727282 5.561019 5.154707 6.429037 6.599992 3.183379 4.121020 3.801101 5.297123 4.236921 5.052355 3.667455 5.686976 6.132027 5.745894 6.728545 3.175642 4.448468 3.416286 5.568983 4.777645 4.784667 2.888141 5.707237 6.542289 5.320442 6.753137 0.000000 6.679730 5.787741 5.873636 6.899081 7.685907 7.593288 6.887781 5.430931 7.279281 8.572131 8.424404 2.560371 3.197886 3.259800 4.377829 4.463957 2.806700 5.332551 4.810431 5.370367 4.940768 6.293512 6.352461 4.150136 5.032665 4.863630 6.304414 4.966859 6.169790 4.660174 6.791569 7.088747 6.868141 7.853283 3.410999 4.792315 3.243906 5.752770 5.305975 4.547008 2.438776 5.653168 6.793712 4.898578 6.644125 1.215855 0.000000 6.316815 5.816427 6.182526 7.033104 7.474744 7.153761 6.338930 6.093909 7.575715 8.298473 7.779790 2.552363 3.311706 3.100191 4.701110 4.394817 2.278368 5.636508 5.245776 5.513102 4.735622 6.683565 6.498510 3.304234 3.903904 4.027267 4.979553 3.927178 5.076487 4.145540 5.483600 5.689441 5.836235 6.465954 4.140489 5.296580 4.570830 6.528029 5.424118 5.954020 4.078843 6.805999 7.438292 6.522287 7.872120 1.214581 2.043930 0.000000 4.216520 3.518758 4.186964 5.364552 5.871484 5.389799 4.194238 4.138542 6.108101 6.891411 6.151584 3.450795 5.070700 5.485401 6.200907 6.859610 4.944258 7.441879 6.279102 7.727289 7.389138 8.335354 8.788328 4.103385 5.316748 3.913493 6.172485 5.813780 5.018877 3.269885 6.047991 7.158088 5.302454 6.967525 3.936034 5.013602 3.904873 5.880679 5.428771 4.964344 3.444212 5.859977 6.808531 5.347912 6.778108 2.244665 2.904899 2.896548 0.000000 C24H22BIP(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456.9460309999998 AuxInfo=1/0/N:20,31,42,16,18,27,29,38,40,14,15,25,26,36,37,13,24,35,46,49,12;5,4,6,3,1,2/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.4,21.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:49nC3C2C3C3C3C3HHHHHP4C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHB4HHI/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;;s12;s13;s13;s14;s14;s15;s15;s16s18;s16;s18;s20;s12;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s12;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;s12;s46;s46;s46;/rC:-4.2841,-.3716,.7386;-3.6241,.1887,-.3342;-3.129,-.5037,-1.4173;-3.3293,-1.8907,-1.4245;-3.9985,-2.5116,-.368;-4.4766,-1.7595,.7079;-4.6367,.2297,1.5801;-2.587,-.0069,-2.2262;-2.9523,-2.4852,-2.2603;-4.1478,-3.5934,-.3816;-5.0001,-2.2531,1.5314;1.2715,.2917,.1203;3.0724,.0366,-.0511;3.9437,.81,.7261;3.5961,-.9316,-.9166;5.3204,.6083,.6434;3.5448,1.5749,1.3948;4.9724,-1.1284,-.9968;2.9299,-1.5315,-1.5398;5.8358,-.3605,-.2156;5.9926,1.2168,1.2516;5.3723,-1.8834,-1.6766;6.915,-.5149,-.2812;.7008,-1.0075,1.2608;1.6048,-1.7216,2.0555;-.674,-1.2548,1.3784;1.1378,-2.6759,2.9576;2.6779,-1.5377,1.9714;-1.1324,-2.212,2.2794;-1.3925,-.7056,.7668;-.2294,-2.9221,3.0698;1.8487,-3.2298,3.5741;-2.2054,-2.3963,2.3566;-.593,-3.6716,3.7762;.5619,-.1191,-1.5049;.2796,-1.4414,-1.8672;.3457,.9137,-2.4248;-.193,-1.7296,-3.1456;.4182,-2.2497,-1.1453;-.1382,.6214,-3.6981;.5434,1.9491,-2.14;-.4031,-.6991,-4.0611;-.4063,-2.7638,-3.4239;-.3128,1.4317,-4.4086;-.7814,-.925,-5.0605;.9459,2.1192,.7149;1.519,2.8317,-.0865;1.3919,2.1707,1.8434;-1.2547,2.5612,.7331; 0.1770131 0.1141048 0.1071640 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1308 1307 1308 1308 1308 MxSgAt= 49 MxSgA2= 49. 1 open 1 1 1 -1591.27794483409 -1591.52587293343 -0.247928099339 -1591.78199042177 -0.256117488338 -1591.78226193835 -0.000271516576 -1591.78233408425 -0.000072145900 -1591.78235714343 -0.000023059189 -1591.78235852997 -0.000001386535 -1591.78235869509 -0.000000165120 -1591.78235875863 -0.000000063540 -1591.78235879743 -0.000000038798 -1591.78235882820 -0.000000030777 -1591.78235883843 -0.000000010226 -1591.78235884066 -0.000000002232 -1591.78235884101 -0.000000000346 -1591.78235884119 -0.000000000186 -1591.78235884 15 0.7615 1.401284268805e+03 -9.264552475146e+03 3.464735909091e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1569260372 LenY= 1567471466 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7615 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 C C C C C C H H H H H P C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H B H H I 13 13 13 13 13 13 1 1 1 1 1 31 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 127 0.01158 0.36886 0.01067 0.04336 -0.00607 0.04355 0.01011 0.01014 0.00275 0.00113 0.00277 0.00117 -0.00009 0.00008 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00050 0.00001 0.00000 0.00011 0.00003 0.00001 0.00000 -0.00000 -0.00000 -0.00006 0.00002 0.00005 0.00002 0.00000 0.00007 0.00000 0.00005 0.00001 -0.00001 -0.00000 0.00020 0.00018 0.00035 0.00009 13.01804 414.66470 11.99132 48.73964 -6.81941 48.96172 45.18671 45.33742 12.30899 5.06651 12.36711 2.11632 -0.10294 0.09171 -0.01866 0.01007 0.01138 -0.00921 -0.00184 0.00528 0.00119 -0.00322 0.00362 -0.01393 -0.02594 -0.56652 0.01168 0.00775 0.12349 0.11241 0.00620 0.00219 -0.01350 -0.00056 -0.06265 0.02453 0.05580 0.02646 0.02216 0.07315 0.01996 0.05794 0.04571 -0.02279 -0.01545 0.28941 0.78334 1.54264 0.08070 4.64516 147.96268 4.27880 17.39152 -2.43334 17.47076 16.12374 16.17752 4.39215 1.80786 4.41289 0.75516 -0.03673 0.03273 -0.00666 0.00359 0.00406 -0.00329 -0.00066 0.00188 0.00043 -0.00115 0.00129 -0.00497 -0.00926 -0.20215 0.00417 0.00277 0.04407 0.04011 0.00221 0.00078 -0.00482 -0.00020 -0.02236 0.00875 0.01991 0.00944 0.00791 0.02610 0.00712 0.02067 0.01631 -0.00813 -0.00551 0.10327 0.27952 0.55045 0.02880 4.34235 138.31726 3.99987 16.25779 -2.27471 16.33187 15.07266 15.12293 4.10584 1.69000 4.12522 0.70593 -0.03434 0.03059 -0.00622 0.00336 0.00380 -0.00307 -0.00061 0.00176 0.00040 -0.00108 0.00121 -0.00465 -0.00865 -0.18897 0.00390 0.00258 0.04119 0.03750 0.00207 0.00073 -0.00450 -0.00019 -0.02090 0.00818 0.01861 0.00883 0.00739 0.02440 0.00666 0.01933 0.01525 -0.00760 -0.00516 0.09654 0.26129 0.51457 0.02692 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 -0.066104 -0.415977 -0.071838 -0.012193 -0.037453 -0.011102 -0.004405 -0.004318 -0.004058 -0.001980 -0.002164 0.002375 0.000850 0.000650 0.000679 0.000433 0.000752 0.000398 0.000703 0.000348 0.000325 0.000309 0.000250 0.001571 0.000708 0.001770 0.000260 0.000573 0.000101 0.005585 0.000049 0.000159 -0.000774 -0.000162 0.002561 0.001535 0.001985 0.000643 0.001270 0.001093 0.001627 0.000475 0.000155 0.000095 -0.000229 0.005425 0.001407 0.001172 -0.000817 0.038487 0.948546 0.052995 0.047883 0.033711 0.046992 -0.010785 -0.009316 0.002033 0.001529 0.000533 -0.000660 -0.000394 -0.000311 -0.000292 -0.000220 -0.000376 -0.000184 -0.000303 -0.000165 -0.000165 -0.000139 -0.000121 -0.000723 -0.000317 -0.000748 -0.000124 -0.000273 -0.000010 -0.001949 -0.000047 -0.000083 0.000458 0.000088 -0.001387 -0.000579 -0.001502 -0.000488 -0.000146 -0.001459 -0.001064 -0.001024 -0.000049 -0.000832 -0.000659 -0.002427 -0.000629 -0.000978 0.004954 0.027617 -0.532569 0.018843 -0.035690 0.003742 -0.035890 0.015190 0.013634 0.002025 0.000451 0.001632 -0.001715 -0.000456 -0.000339 -0.000387 -0.000213 -0.000375 -0.000213 -0.000400 -0.000182 -0.000159 -0.000169 -0.000129 -0.000848 -0.000392 -0.001022 -0.000136 -0.000301 -0.000091 -0.003636 -0.000002 -0.000076 0.000316 0.000074 -0.001174 -0.000956 -0.000483 -0.000155 -0.001124 0.000366 -0.000563 0.000549 -0.000105 0.000737 0.000888 -0.002999 -0.000779 -0.000194 -0.004137 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 0.040735 0.216013 -0.018148 0.006402 0.010659 0.010449 0.002633 -0.003483 -0.002666 0.000349 0.003933 -0.001444 -0.000132 -0.000076 -0.000228 -0.000012 0.000036 -0.000131 -0.000360 -0.000064 0.000023 -0.000134 -0.000043 -0.001063 -0.000575 -0.002144 -0.000510 -0.000351 -0.001417 -0.006191 -0.000665 -0.000329 -0.001337 -0.000436 -0.000684 -0.001316 0.000350 -0.000931 -0.001512 0.000164 0.001014 -0.000551 -0.000903 0.000330 -0.000248 0.000147 0.000860 0.000373 0.010722 -0.074974 0.067728 -0.067351 0.018224 -0.032239 0.016973 -0.014560 -0.014072 -0.003052 -0.001882 -0.004693 -0.000095 0.000061 0.000073 -0.000075 0.000048 0.000242 -0.000049 -0.000212 0.000000 0.000078 -0.000075 -0.000001 0.001034 0.000587 0.002226 0.000533 0.000379 0.001481 0.005947 0.000729 0.000348 0.001438 0.000445 -0.001071 -0.001066 -0.001854 -0.001375 -0.000382 -0.002095 -0.001412 -0.001770 -0.000976 -0.001352 -0.001009 0.000907 -0.000127 0.000872 0.005794 -0.048369 0.022173 0.061449 0.003843 0.004962 -0.005875 -0.003879 0.007509 0.006762 0.000181 -0.005762 0.000403 0.000015 0.000091 0.000024 0.000001 0.000047 0.000013 0.000080 0.000013 0.000006 0.000024 0.000002 -0.000378 -0.000314 -0.001316 -0.000345 -0.000131 -0.001507 -0.003105 -0.000745 -0.000241 -0.002501 -0.000594 0.000350 0.000588 -0.000047 0.000834 0.000334 -0.000039 -0.000354 0.000607 0.000851 -0.000403 0.000474 0.000318 -0.000221 0.000217 0.007405 0.8864 -0.0964 0.4528 -0.2152 0.7802 0.5873 -0.4099 -0.6181 0.6708 -0.1088 -0.0092 0.118 -14.605 -1.23 15.835 -5.211 -0.439 5.65 -4.872 -0.41 5.282 1 C 13 -0.4711 0.0542 0.8804 0.8686 -0.1453 0.4737 0.1536 0.9879 0.0213 -0.5674 -0.4152 0.9826 -76.145 -55.712 131.857 -27.17 -19.88 47.05 -25.399 -18.584 43.983 2 C 13 0.8616 -0.0928 0.499 0.4111 0.7043 -0.5788 -0.2977 0.7038 0.645 -0.1089 -0.0081 0.117 -14.612 -1.087 15.698 -5.214 -0.388 5.601 -4.874 -0.362 5.236 3 C 13 -0.4781 -0.0034 0.8783 0.8694 -0.1441 0.4727 0.125 0.9896 0.0718 -0.0456 -0.0033 0.049 -6.122 -0.449 6.571 -2.185 -0.16 2.345 -2.042 -0.15 2.192 4 C 13 0.8703 -0.1288 0.4753 -0.4724 0.0543 0.8797 0.1391 0.9902 0.0136 -0.0566 0.0214 0.0353 -7.6 2.866 4.734 -2.712 1.023 1.689 -2.535 0.956 1.579 5 C 13 -0.4651 0.1082 0.8786 0.8704 -0.1252 0.4762 0.1615 0.9862 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 AIMARA 2024-12-11T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1591.7823588 S2=0.761515 S2-1=0. 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