Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 13-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 44 44 103 104 484 (5D, 7F) def2SVP 126 126 C1[X(C22H16BIN3O)] C1[X(C22H16BIN3O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 459.97036999999983 0 2 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,33,22,29,14,2;35,34,36,39,37,38/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(19,20);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,19.2,20.2,22.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:44nC3O1B4C3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHIC3C3C3C3C2C3HHHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;s3;;s34;s35;s36;s37;s34s38;s34;s35;s36;s37;s39;/rC:2.5379,.4244,.2314;3.4829,.7269,.9374;.0646,-.3443,-1.4225;-2.3803,.4003,-.992;-1.9307,-1.8688,-.8105;-3.7279,.1866,-.726;-1.9764,1.3834,-1.2391;-3.2584,-2.1471,-.5273;-1.1618,-2.6436,-.8896;-4.1808,-1.103,-.4843;-4.4038,1.0419,-.7152;-3.5583,-3.1816,-.3581;-5.2347,-1.2964,-.2735;-1.4956,-.6123,-1.028;2.2259,-1.0088,-.0398;1.6795,1.4785,-.3785;.5203,1.1824,-1.1216;1.0699,-1.4191,-.7337;2.0699,2.809,-.1833;1.3102,3.8246,-.7378;.1846,3.4531,-1.476;-.1907,2.1958,-1.6638;2.9691,3.0077,.4037;1.5758,4.8758,-.6143;-.4447,4.2218,-1.9404;1.7012,-3.6371,-.4363;2.8723,-3.3048,.2456;3.1282,-1.9597,.4511;.8428,-2.7405,-.9048;4.0127,-1.6098,.9875;1.4479,-4.6892,-.6128;3.5503,-4.0814,.6033;.1472,-.6637,-3.6078;-4.781,.0433,-4.3319;-5.3179,-1.1995,-3.9949;-4.4731,-2.2519,-3.6426;-3.0908,-2.062,-3.6283;-2.5541,-.8196,-3.9656;-3.3993,.2333,-4.317;-5.4472,.873,-4.6092;-6.4073,-1.3488,-4.006;-4.8963,-3.2314,-3.3765;-2.4249,-2.892,-3.3505;-2.976,1.2128,-4.5827; /usr/local/CompChem/Gaussian/g16/g16 Output=17_p_PhI.log chk=17_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 12 16 11 12 12 12 1 12 1 12 1 1 1 14 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 127 12 12 12 12 12 12 1 1 1 1 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 3 0 0 0 1 0 1 0 1 1 1 2 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 5 0 0 0 0 0 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 1 3 3 3 3 4 4 4 5 5 5 5 6 6 8 8 9 10 15 15 16 16 17 18 19 19 20 20 21 21 26 26 26 27 27 28 33 34 34 34 35 35 36 36 37 37 38 39 2 15 16 14 17 18 33 6 7 14 8 9 14 43 10 11 10 12 43 13 18 28 17 19 22 29 20 23 21 24 22 25 27 29 31 28 32 30 38 35 39 40 36 41 37 42 38 43 39 44 1.2178 1.4916 1.49 1.6314 1.6214 1.625 2.21 1.3901 1.0912 1.3451 1.3858 1.0944 1.3474 2.7826 1.388 1.0903 1.3938 1.0903 2.7772 1.092 1.4093 1.3997 1.4084 1.4003 1.3515 1.3516 1.3842 1.0921 1.3965 1.0912 1.3255 1.0966 1.3953 1.3268 1.0965 1.3846 1.0912 1.092 2.7293 1.3952 1.3948 1.0996 1.3947 1.0997 1.3954 1.0997 1.3948 1.0997 1.3951 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 15 14 14 14 17 17 18 6 6 7 8 8 8 9 14 4 4 10 5 5 10 6 6 8 3 3 4 1 1 18 1 1 17 3 3 16 3 3 15 16 16 20 19 19 21 20 20 22 17 27 27 29 26 26 28 15 15 27 18 3 35 35 39 34 34 36 35 35 37 36 36 38 33 33 37 34 34 38 5 9 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 26 26 26 27 27 27 28 28 28 29 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 43 43 15 16 16 17 18 33 18 33 33 7 14 14 9 14 43 14 43 10 11 11 10 12 12 8 13 13 4 5 5 18 28 28 17 19 19 16 22 22 15 29 29 20 23 23 21 24 24 22 25 25 21 29 31 31 28 32 32 27 30 30 26 38 39 40 40 36 41 41 37 42 42 38 43 43 37 39 39 38 44 44 37 37 120.4286 120.5712 118.9998 112.2452 112.3634 104.543 111.728 108.0062 107.4868 122.7306 121.8008 115.3856 123.0727 121.9812 86.7056 114.9401 104.6471 119.5043 118.8327 121.6629 119.3324 119.0596 121.6015 118.3387 120.8676 120.792 120.784 120.0685 119.0327 122.7416 117.0064 120.2413 122.7789 117.0341 120.187 121.8203 118.9258 119.1444 121.5756 119.2761 118.9985 119.2297 118.5168 122.2535 117.3194 121.8659 120.8133 123.742 119.9973 116.2607 120.3633 123.6829 120.0759 116.2411 117.3262 120.8088 121.8642 119.2592 118.4731 122.2675 120.484 95.7905 119.9985 119.9972 120.0043 120.0086 119.9808 120.0106 119.9942 120.0128 119.993 119.994 119.9811 120.0249 113.5782 126.1209 120.0047 120.0 120.008 119.992 93.4748 115.5763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D129 2 2 16 16 2 2 15 15 17 17 18 18 33 33 14 14 18 18 33 33 14 14 17 17 33 33 14 17 18 7 7 14 14 6 6 7 7 9 9 14 14 43 43 8 8 9 9 43 43 8 14 4 4 11 11 5 5 12 12 1 1 28 28 1 1 18 18 1 1 19 19 1 1 17 17 3 16 3 15 16 16 23 23 19 19 24 24 20 25 29 29 31 31 27 31 26 26 32 32 3 3 39 39 40 40 35 35 40 40 34 34 41 41 35 35 42 42 36 36 43 43 36 36 38 38 33 33 37 37 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 18 18 19 19 19 19 20 20 20 20 21 21 26 26 26 26 26 26 27 27 27 27 33 33 34 34 34 34 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 37 37 37 37 38 38 38 38 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 33 33 33 6 6 6 6 14 14 14 14 8 8 8 8 8 8 14 14 14 14 14 14 43 43 10 10 10 10 10 10 10 10 18 18 18 18 28 28 28 28 17 17 17 17 19 19 19 19 22 22 29 29 20 20 20 20 21 21 21 21 22 22 27 27 27 27 29 29 28 28 28 28 38 38 35 35 35 35 39 39 39 39 36 36 36 36 37 37 37 37 38 38 38 38 43 43 43 43 39 39 39 39 18 28 18 28 17 19 17 19 4 5 4 5 4 5 16 22 16 22 16 22 15 29 15 29 15 29 38 38 38 10 11 10 11 3 5 3 5 10 12 10 12 10 12 3 4 3 4 3 4 37 37 8 13 8 13 6 13 6 13 3 29 3 29 27 30 27 30 3 22 3 22 20 23 20 23 21 21 26 26 21 24 21 24 22 25 22 25 17 17 28 32 28 32 18 18 15 30 15 30 37 39 36 41 36 41 38 44 38 44 37 42 37 42 38 43 38 43 33 39 33 39 5 9 5 9 34 44 34 44 173.3355 -5.4761 -6.8945 174.2939 -175.2757 4.6204 4.9547 -175.1493 24.6594 -159.2729 151.5849 -32.3473 -92.1573 83.9104 128.9564 -54.8821 1.6906 177.8521 -116.3216 59.8399 -130.7189 53.7749 -3.5169 -179.0231 114.8057 -60.7005 9.61 -110.097 129.2039 176.8012 -3.0661 0.2685 -179.5988 176.6393 0.5314 -0.1325 -176.2404 -178.08 1.0077 0.9833 -179.929 -104.2448 74.8429 -177.3014 -1.165 1.8329 177.9693 -81.9554 94.181 67.9908 -54.2375 -0.4418 -179.9694 179.4216 -0.106 -0.1568 179.3711 -179.2205 0.3074 6.3222 -178.1594 -174.9034 0.615 178.9175 -0.9428 0.0745 -179.7858 -2.6102 -178.7635 177.497 1.3436 179.569 -0.3607 -0.5321 179.5382 -177.574 -1.3082 175.0596 -0.5633 -0.2916 -179.8804 179.6354 0.0465 0.3452 -179.5777 179.9386 0.0157 0.478 -179.5964 0.8692 -179.4496 -179.237 0.4442 -0.1858 179.9166 -0.7765 179.0782 179.5458 -0.5994 -79.5679 94.1318 0.0323 179.9532 -179.9729 -0.052 0.0149 179.9892 -179.9798 -0.0056 -0.0568 179.9619 -179.9777 0.041 0.0341 -179.9964 -179.9846 -0.0151 174.1379 0.0131 -5.8316 -179.9563 -103.7233 -109.1358 76.2462 70.8337 -173.3681 6.6576 -0.0376 179.9881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 513 A 484 A 854 513 2805.0336693997 44 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 39 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00133 0.00307 0.00444 0.00538 0.00609 0.01104 0.01282 0.01438 0.01499 0.01571 0.01643 0.01761 0.01792 0.01915 0.01995 0.02101 0.02139 0.02155 0.02156 0.02159 0.02162 0.02177 0.02179 0.02187 0.02195 0.02210 0.02227 0.02229 0.02231 0.02237 0.02262 0.02393 0.02425 0.02438 0.02565 0.02597 0.02713 0.02841 0.03267 0.04556 0.05185 0.05828 0.07202 0.08132 0.09988 0.11608 0.14077 0.15817 0.15937 0.15978 0.15994 0.15996 0.15998 0.16000 0.16001 0.16003 0.16005 0.16008 0.16011 0.16058 0.16264 0.16947 0.18208 0.19098 0.19980 0.21489 0.21679 0.22006 0.22030 0.22092 0.22110 0.22690 0.23091 0.23314 0.23440 0.23678 0.24731 0.24870 0.24975 0.25419 0.31090 0.32728 0.33030 0.33125 0.33686 0.33722 0.33724 0.33975 0.34067 0.34088 0.34566 0.34577 0.34582 0.34671 0.34675 0.34773 0.34791 0.34845 0.35274 0.37702 0.40241 0.40685 0.42038 0.42358 0.43020 0.43984 0.44142 0.44698 0.45385 0.45779 0.45996 0.46371 0.46526 0.46760 0.46873 0.47275 0.47813 0.48306 0.52525 0.53437 0.53939 0.55786 0.58793 0.58828 0.96341 -4.72259759e-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 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 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 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0.03201 0.01973 -3.12751 -3.08685 0.03104 3.04464 -0.03292 0.01097 -3.14131 -3.12478 0.00613 -0.02296 3.11823 3.12920 -0.01281 0.00177 -3.13943 0.02686 -3.12424 -3.11740 0.01469 -0.00401 3.14016 -0.01227 3.12524 3.13893 -0.00674 -0.69916 1.97531 0.00276 -3.13341 3.13693 0.00077 -0.00301 3.13598 -3.13721 0.00179 0.00271 3.13695 3.13887 -0.01007 -0.00748 3.09192 3.14143 -0.04235 2.72492 0.00752 -0.37417 -3.09157 -1.30441 -1.17184 1.79259 1.92516 -2.56095 0.58327 -0.00231 -3.14127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000648 0.000205 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.506573e-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 1 1 1 3 3 3 3 4 4 4 5 5 5 5 6 6 8 8 9 10 15 15 16 16 17 18 19 19 20 20 21 21 26 26 26 27 27 28 33 34 34 34 35 35 36 36 37 37 38 39 2 15 16 14 17 18 33 6 7 14 8 9 14 43 10 11 10 12 43 13 18 28 17 19 22 29 20 23 21 24 22 25 27 29 31 28 32 30 38 35 39 40 36 41 37 42 38 43 39 44 1.2151 1.4981 1.4939 1.588 1.6039 1.6032 2.2999 1.3861 1.0881 1.3433 1.3824 1.0877 1.3454 3.1661 1.3885 1.0893 1.3933 1.0898 3.3357 1.0915 1.4064 1.399 1.4049 1.3986 1.3435 1.3471 1.3865 1.0921 1.3977 1.0912 1.3268 1.0962 1.3971 1.3271 1.096 1.386 1.0911 1.0921 3.6124 1.3965 1.4021 1.0934 1.3975 1.0925 1.4013 1.0935 1.3789 1.096 1.3784 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 15 14 14 14 17 17 18 6 6 7 8 8 8 9 14 4 4 10 5 5 10 6 6 8 3 3 4 1 1 18 1 1 17 3 3 16 3 3 15 16 16 20 19 19 21 20 20 22 17 27 27 29 26 26 28 15 15 27 18 3 35 35 39 34 34 36 35 35 37 36 36 38 33 33 37 34 34 38 5 9 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 26 26 26 27 27 27 28 28 28 29 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 43 43 15 16 16 17 18 33 18 33 33 7 14 14 9 14 43 14 43 10 11 11 10 12 12 8 13 13 4 5 5 18 28 28 17 19 19 16 22 22 15 29 29 20 23 23 21 24 24 22 25 25 21 29 31 31 28 32 32 27 30 30 26 38 39 40 40 36 41 41 37 42 42 38 43 43 37 39 39 38 44 44 37 37 120.4135 120.7175 118.8138 108.249 113.6537 109.8178 113.195 107.0509 104.6102 122.2752 121.6538 116.0571 121.7677 121.8291 106.8097 116.3938 71.9934 119.1894 119.1167 121.6851 119.0295 119.3187 121.6458 118.7915 120.5996 120.6086 120.6186 119.6119 119.4773 122.7522 117.9237 119.3224 122.2221 118.5045 119.2651 120.4718 118.339 121.1751 119.7406 119.3612 120.7973 118.8335 118.8622 122.3035 117.9608 121.5554 120.4809 123.6322 119.9735 116.3942 119.0892 123.6175 120.0689 116.3134 117.8695 120.5132 121.615 119.0194 118.6837 122.2964 119.3192 87.5735 120.0929 120.0803 119.8254 120.5143 119.6926 119.7924 120.4925 119.9869 119.5193 116.436 121.4166 122.1014 96.5401 132.0322 125.6371 116.8256 121.0381 122.1361 94.3923 111.9404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D128 2 2 16 16 2 2 15 15 17 17 18 18 33 33 14 14 18 18 33 33 14 14 17 17 33 33 14 17 18 7 7 14 14 6 6 7 7 9 9 14 14 43 43 8 8 9 9 43 43 8 14 4 4 11 11 5 5 12 12 1 1 28 28 1 1 18 18 1 1 19 19 1 1 17 17 3 16 3 15 16 16 23 23 19 19 24 24 20 25 29 29 31 31 27 31 26 26 32 32 3 3 39 39 40 40 35 35 40 40 34 34 41 41 35 35 42 42 36 36 43 43 36 36 38 38 33 33 37 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 18 18 19 19 19 19 20 20 20 20 21 21 26 26 26 26 26 26 27 27 27 27 33 33 34 34 34 34 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 37 37 37 37 38 38 38 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 33 33 33 6 6 6 6 14 14 14 14 8 8 8 8 8 8 14 14 14 14 14 14 43 43 10 10 10 10 10 10 10 10 18 18 18 18 28 28 28 28 17 17 17 17 19 19 19 19 22 22 29 29 20 20 20 20 21 21 21 21 22 22 27 27 27 27 29 29 28 28 28 28 38 38 35 35 35 35 39 39 39 39 36 36 36 36 37 37 37 37 38 38 38 38 43 43 43 43 39 39 39 18 28 18 28 17 19 17 19 4 5 4 5 4 5 16 22 16 22 16 22 15 29 15 29 15 29 38 38 38 10 11 10 11 3 5 3 5 10 12 10 12 10 12 3 4 3 4 3 4 37 37 8 13 8 13 6 13 6 13 3 29 3 29 27 30 27 30 3 22 3 22 20 23 20 23 21 21 26 26 21 24 21 24 22 25 22 25 17 17 28 32 28 32 18 18 15 30 15 30 37 39 36 41 36 41 38 44 38 44 37 42 37 42 38 43 38 43 33 39 33 39 5 9 5 9 34 44 34 -176.2894 4.2051 6.3956 -173.1098 175.2583 -5.8018 -7.4352 171.5047 73.7017 -100.0579 -159.6299 26.6104 -42.8504 143.3899 143.662 -37.6893 16.728 -164.6232 -98.0094 80.6393 -141.6404 41.9813 -17.6112 166.0106 98.5796 -77.7986 -25.1113 -142.4141 97.2092 179.1984 0.2554 0.6121 -178.3309 -175.5468 -1.7788 5.7837 179.5517 -178.775 0.3464 0.0733 179.1947 -78.8248 100.2966 175.2634 1.432 -5.8297 -179.6611 -85.7536 100.415 34.7918 -83.9658 0.8957 -178.9 179.8105 0.0148 -1.2242 178.5715 179.6756 -0.5286 6.8268 -176.848 -173.6744 2.6508 178.2364 -1.5371 -1.2866 178.9399 -4.8596 176.5304 176.2083 -2.4017 -177.8423 1.8338 1.1296 -179.1942 -176.8605 1.7783 174.4493 -1.8897 0.6261 -179.9848 -179.0383 0.3507 -1.3109 178.6563 179.2932 -0.7396 0.0982 -179.8701 1.5367 -179.0081 -178.6129 0.8423 -0.2268 179.9177 -0.7015 179.0635 179.8497 -0.3853 -40.058 113.1831 0.1568 -179.5314 179.7321 0.0438 -0.173 179.6805 -179.7493 0.1042 0.1562 179.735 179.8441 -0.5771 -0.4275 177.1563 179.9918 -2.4244 156.1298 0.4279 -21.436 -177.138 -74.735 -67.1421 102.7109 110.3038 -146.7367 33.4116 -0.1297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0424455801 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.97036999999983 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AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,33,22,29,14,2;35,34,36,39,37,38/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(19,20);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,19.2,20.2,22.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:44nC3O1B4C3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHIC3C3C3C3C2C3HHHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;s3;;s34;s35;s36;s37;s34s38;s34;s35;s36;s37;s39;/rC:3.5584,-.6214,.4274;4.7327,-.9335,.42;.65,.1254,.113;-1.3841,1.6074,.5195;-.8866,.0101,2.1301;-2.4505,2.0793,1.2687;-1.1222,2.0297,-.4486;-1.9303,.4358,2.9305;-.2409,-.815,2.4221;-2.7379,1.4818,2.4888;-3.0524,2.8983,.8769;-2.1104,-.0627,3.8827;-3.5831,1.8231,3.0892;-.6288,.5786,.9383;2.4944,-1.6739,.495;3.1507,.8158,.4306;1.8063,1.2133,.3408;1.122,-1.3736,.4299;4.1457,1.7916,.5493;3.7714,3.1257,.5987;2.4077,3.4263,.54;1.4575,2.5086,.4149;5.1897,1.4758,.6053;4.5106,3.9231,.6906;2.0736,4.4687,.5987;.5914,-3.6023,.7094;1.9321,-3.9939,.7412;2.8984,-3.0055,.6391;.1968,-2.3444,.5577;3.9669,-3.2286,.6709;-.2021,-4.3516,.8101;2.1996,-5.0459,.8525;.1646,.1178,-2.1351;-5.3857,.3618,-.3637;-5.2133,-.5221,.7037;-4.0679,-1.3184,.7876;-3.0734,-1.2396,-.1964;-3.3003,-.3543,-1.229;-4.4082,.4546,-1.3646;-6.2866,.9783,-.4246;-5.9826,-.5947,1.4759;-3.9397,-2.0045,1.6294;-2.1485,-1.8229,-.122;-4.5297,1.1374,-2.2096; 0.2205001 0.1205326 0.1120976 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= 509 509 509 509 509 MxSgAt= 44 MxSgA2= 44. 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= 509 509 509 509 509 MxSgAt= 44 MxSgA2= 44. 1 0.7639 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 C O B C C C H C H C H H H N C C C C C C C N H H H C C C N H H H I C C C C C C H H H H H 13 17 11 13 13 13 1 13 1 13 1 1 1 14 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 127 13 13 13 13 13 13 1 1 1 1 1 -0.00038 0.00086 -0.00181 0.00029 -0.00054 0.00041 0.00007 0.00033 0.00002 -0.00049 -0.00001 -0.00001 0.00003 0.00854 0.00057 0.00013 0.00025 0.00288 -0.00023 0.00024 -0.00008 0.00115 0.00001 -0.00002 0.00001 -0.00038 0.00068 -0.00058 0.00126 0.00003 0.00003 -0.00005 0.00017 0.04559 -0.01005 0.04104 -0.00668 0.68082 0.00134 0.00149 0.00078 0.00150 0.00678 0.00732 -0.42253 -0.51856 -2.60012 0.32099 -0.60783 0.46292 0.30419 0.36741 0.08768 -0.54647 -0.06019 -0.06289 0.15061 2.75771 0.63837 0.14418 0.27919 3.23924 -0.25802 0.26693 -0.09030 0.37024 0.03211 -0.07331 0.03666 -0.42918 0.76122 -0.64862 0.40872 0.12459 0.11731 -0.23286 0.15007 51.25448 -11.29680 46.13299 -7.50404 765.37634 1.50949 6.67318 3.48053 6.71075 30.31928 32.71894 -0.15077 -0.18503 -0.92779 0.11454 -0.21689 0.16518 0.10854 0.13110 0.03129 -0.19499 -0.02148 -0.02244 0.05374 0.98402 0.22779 0.05145 0.09962 1.15584 -0.09207 0.09525 -0.03222 0.13211 0.01146 -0.02616 0.01308 -0.15314 0.27162 -0.23144 0.14584 0.04446 0.04186 -0.08309 0.05355 18.28887 -4.03098 16.46140 -2.67763 273.10531 0.53862 2.38116 1.24194 2.39456 10.81867 11.67493 -0.14094 -0.17297 -0.86731 0.10707 -0.20275 0.15441 0.10147 0.12255 0.02925 -0.18228 -0.02008 -0.02098 0.05024 0.91987 0.21294 0.04809 0.09313 1.08049 -0.08606 0.08904 -0.03012 0.12350 0.01071 -0.02446 0.01223 -0.14316 0.25391 -0.21636 0.13633 0.04156 0.03913 -0.07767 0.05006 17.09666 -3.76821 15.38831 -2.50308 255.30207 0.50351 2.22593 1.16098 2.23846 10.11342 10.91387 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 0.001398 -0.003323 0.003186 -0.001587 -0.002027 -0.001499 -0.001063 -0.001980 -0.000723 -0.001575 -0.001375 -0.001175 -0.001041 0.007800 -0.001241 0.000073 0.001762 0.003216 0.000843 -0.000437 0.000446 0.000426 0.000404 0.000073 -0.000197 0.001374 -0.001586 0.001599 -0.002517 0.000476 0.000012 0.000155 0.067843 0.024225 0.016628 0.019318 0.000821 0.568717 0.017364 0.001566 0.000059 -0.000509 -0.007546 -0.005814 -0.000736 -0.004855 -0.003210 -0.002157 -0.000323 -0.003061 -0.000602 -0.001865 0.000254 -0.000463 -0.000859 -0.000063 -0.000883 -0.010706 -0.003097 -0.001435 -0.000706 0.000646 0.000212 -0.000478 0.001083 -0.001052 -0.000106 0.000223 0.000851 0.001558 -0.001876 0.000825 -0.003706 -0.000142 0.000588 0.000133 -0.036134 -0.032025 0.018399 -0.029732 0.057600 -0.455956 0.052243 0.002048 0.001533 0.002488 0.015344 0.015908 -0.000662 0.008178 0.000024 0.003745 0.002350 0.004560 0.001666 0.003845 0.000469 0.002039 0.002234 0.001238 0.001924 0.002905 0.004338 0.001362 -0.001057 -0.003862 -0.001055 0.000916 -0.001529 0.000626 -0.000298 -0.000296 -0.000654 -0.002933 0.003462 -0.002423 0.006223 -0.000334 -0.000600 -0.000288 -0.031709 0.007800 -0.035027 0.010414 -0.058421 -0.112762 -0.069607 -0.003614 -0.001592 -0.001978 -0.007798 -0.010094 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 0.000205 0.000359 -0.000486 0.000713 -0.001165 -0.000012 0.001710 -0.000089 -0.001751 0.000137 -0.000234 0.000100 0.000121 -0.000713 -0.000536 0.000767 0.001526 -0.002396 0.000627 0.000749 0.001247 0.002357 0.000413 0.000570 0.000901 -0.001339 -0.000782 -0.000624 -0.001464 -0.000379 -0.000887 -0.000733 -0.014703 0.000087 -0.004867 0.008214 0.029222 0.032257 -0.054068 -0.005917 -0.000266 0.004801 0.004999 -0.009150 0.000970 -0.002129 0.001184 0.001905 0.001282 0.001512 0.002307 0.001233 0.001586 -0.002104 -0.000235 -0.000014 -0.000718 0.000916 0.000533 0.001041 0.001683 0.000790 0.000630 0.000387 0.000627 -0.001901 0.000316 0.000191 0.000263 0.000741 0.000316 0.000852 -0.002965 0.000316 0.000215 0.000155 -0.026308 -0.007223 -0.031856 -0.006469 -0.050240 -0.429996 -0.043668 -0.001509 -0.001037 -0.002454 -0.001845 -0.000246 -0.000031 -0.001348 -0.000389 0.002842 -0.003434 0.001436 0.003374 -0.002298 -0.002989 -0.000675 0.001623 -0.001862 -0.000327 -0.001352 -0.001037 0.000703 0.001308 0.000250 0.000380 0.000437 0.000709 0.001210 0.000179 0.000227 0.000576 -0.000464 -0.000771 -0.000121 -0.002187 -0.000104 -0.000434 -0.000162 0.003278 0.007206 -0.011016 0.003293 -0.043750 0.011080 0.001431 0.001698 -0.000572 -0.003482 -0.007226 -0.000343 -0.3694 0.2981 0.8802 0.0469 0.9519 -0.3027 0.9281 0.0706 0.3656 -0.0011 -7.0E-4 0.0018 -0.145 -0.096 0.241 -0.052 -0.034 0.086 -0.048 -0.032 0.08 1 C 13 -0.1047 0.9909 0.0844 0.9787 0.0876 0.1854 -0.1763 -0.102 0.979 -0.005 -0.0037 0.0087 0.362 0.267 -0.63 0.129 0.095 -0.225 0.121 0.089 -0.21 2 O 17 0.057 0.9937 0.0967 -0.3253 -0.0731 0.9428 0.9439 -0.0852 0.3191 -0.0033 -4.0E-4 0.0036 -0.561 -0.061 0.622 -0.2 -0.022 0.222 -0.187 -0.02 0.207 3 B 11 0.0423 0.9226 -0.3834 0.9601 -0.1437 -0.2401 0.2766 0.3579 0.8918 -0.0033 -0.0022 0.0055 -0.444 -0.291 0.735 -0.158 -0.104 0.262 -0.148 -0.097 0.245 4 C 13 0.5121 0.7684 0.3838 0.8265 -0.3191 -0.4638 0.2339 -0.5547 0.7985 -0.0028 -0.0023 0.0051 -0.378 -0.308 0.686 -0.135 -0.11 0.245 -0.126 -0.103 0.229 5 C 13 0.1735 0.9628 -0.2073 0.9604 -0.2121 -0.1809 0.2181 0.1677 0.9614 -0.0034 -0.0018 0.0052 -0.453 -0.239 0.692 -0.161 -0.085 0.247 -0.151 -0.08 0.231 6 C 13 -0.0515 0.8228 -0.566 0.9118 -0.1924 -0.3628 0.4074 0.5347 0.7403 -0.003 -0.0023 0.0054 -1.616 -1.25 2.866 -0.577 -0.446 1.023 -0.539 -0.417 0.956 7 H 1 -0.4394 0.8213 0.3637 0.8816 0.4719 -5.0E-4 0.1721 -0.3204 0.9315 -0.0028 -0.002 0.0049 -0.38 -0.272 0.653 -0.136 -0.097 0.233 -0.127 -0.091 0.218 8 C 13 0.1556 0.752 0.6406 0.8959 0.1657 -0.4121 0.4161 -0.6381 0.6479 -0.0027 -0.0018 0.0044 -1.416 -0.948 2.364 -0.505 -0.338 0.844 -0.472 -0.316 0.789 9 H 1 0.902 0.0781 0.4247 -0.1479 0.9799 0.1339 -0.4057 -0.1836 0.8954 -0.0026 -6.0E-4 0.0031 -0.343 -0.077 0.42 -0.122 -0.028 0.15 -0.114 -0.026 0.14 10 C 13 0.4782 0.8194 -0.3159 0.8754 -0.4156 0.247 -0.0711 0.3947 0.9161 -0.0016 -0.0013 0.003 -0.865 -0.71 1.575 -0.309 -0.253 0.562 -0.289 -0.237 0.525 11 H 1 -0.3039 0.7799 0.5472 0.9525 0.2376 0.1904 -0.0185 -0.5791 0.8151 -0.0014 -0.0012 0.0026 -0.751 -0.615 1.366 -0.268 -0.22 0.488 -0.251 -0.205 0.456 12 H 1 0.9668 -0.1516 0.2056 0.1233 0.9819 0.1441 -0.2237 -0.1139 0.968 -0.0012 -9.0E-4 0.0021 -0.647 -0.489 1.135 -0.231 -0.174 0.405 -0.216 -0.163 0.379 13 H 1 0.0333 0.9949 0.0955 -0.1932 -0.0873 0.9773 0.9806 -0.051 0.1893 -0.0109 0.0028 0.008 -0.419 0.11 0.309 -0.149 0.039 0.11 -0.14 0.037 0.103 14 N 14 0.2181 0.969 0.1157 0.9704 -0.2027 -0.1313 0.1038 -0.1409 0.9846 -0.0033 -0.0012 0.0045 -0.448 -0.161 0.61 -0.16 -0.058 0.218 -0.15 -0.054 0.203 15 C 13 -0.3321 0.938 -0.0999 0.8018 0.2249 -0.5537 0.4969 0.264 0.8267 -0.0018 -4.0E-4 0.0022 -0.239 -0.058 0.297 -0.085 -0.021 0.106 -0.08 -0.019 0.099 16 C 13 -0.1236 -0.5712 0.8114 -0.5862 0.7018 0.4048 0.8007 0.4257 0.4216 -0.0022 -0.0012 0.0035 -0.3 -0.165 0.464 -0.107 -0.059 0.166 -0.1 -0.055 0.155 17 C 13 -0.1501 -0.1298 0.9801 0.4877 0.8527 0.1876 0.86 -0.5061 0.0647 -0.004 -7.0E-4 0.0047 -0.539 -0.09 0.629 -0.192 -0.032 0.224 -0.18 -0.03 0.21 18 C 13 -0.2435 -0.1427 0.9593 -0.5223 0.8528 -0.0057 0.8173 0.5024 0.2822 -0.0013 -2.0E-4 0.0014 -0.171 -0.023 0.194 -0.061 -0.008 0.069 -0.057 -0.008 0.065 19 C 13 -0.6908 0.7227 -0.0228 0.6286 0.5847 -0.5129 0.3573 0.3686 0.8582 -0.0012 -1.0E-4 0.0013 -0.162 -0.008 0.17 -0.058 -0.003 0.061 -0.054 -0.003 0.057 20 C 13 -0.1844 -0.1607 0.9696 0.7789 -0.6256 0.0444 0.5995 0.7634 0.2405 -0.0018 -5.0E-4 0.0023 -0.237 -0.07 0.307 -0.085 -0.025 0.109 -0.079 -0.023 0.102 21 C 13 -0.5796 0.6881 -0.4366 0.2268 0.6508 0.7246 0.7827 0.3209 -0.5333 -0.0038 0.0011 0.0027 -0.147 0.043 0.104 -0.052 0.015 0.037 -0.049 0.014 0.035 22 N 14 -0.2729 -0.1776 0.9455 -0.4939 0.8693 0.0207 0.8256 0.4613 0.3249 -4.0E-4 -3.0E-4 8.0E-4 -0.226 -0.179 0.405 -0.081 -0.064 0.145 -0.075 -0.06 0.135 23 H 1 0.7283 -0.6763 0.1103 -0.2565 -0.1198 0.9591 0.6354 0.7268 0.2608 -4.0E-4 -4.0E-4 8.0E-4 -0.229 -0.2 0.429 -0.082 -0.071 0.153 -0.076 -0.067 0.143 24 H 1 0.1952 -0.4042 0.8936 0.8591 -0.3691 -0.3546 0.4731 0.8369 0.2752 -9.0E-4 -7.0E-4 0.0015 -0.457 -0.369 0.827 -0.163 -0.132 0.295 -0.153 -0.123 0.276 25 H 1 -0.1478 0.0562 0.9874 0.7145 0.6964 0.0673 -0.6838 0.7155 -0.1431 -0.0031 1.0E-4 0.0029 -0.412 0.019 0.393 -0.147 0.007 0.14 -0.137 0.006 0.131 26 C 13 0.6134 0.7868 0.0686 0.7854 -0.5987 -0.1572 0.0826 -0.1503 0.9852 -0.0026 -0.0011 0.0036 -0.343 -0.141 0.484 -0.122 -0.05 0.173 -0.114 -0.047 0.161 27 C 13 -0.1994 -0.0017 0.9799 0.4394 0.8937 0.091 0.8759 -0.4487 0.1774 -0.0026 5.0E-4 0.0021 -0.348 0.068 0.281 -0.124 0.024 0.1 -0.116 0.023 0.094 28 C 13 0.6031 0.7447 0.2858 0.7533 -0.6496 0.1031 -0.2625 -0.1531 0.9527 -0.0057 -0.0017 0.0074 -0.221 -0.064 0.285 -0.079 -0.023 0.102 -0.074 -0.021 0.095 29 N 14 -0.3778 -0.1587 0.9122 0.3192 0.9024 0.2893 0.8691 -0.4005 0.2903 -4.0E-4 -3.0E-4 8.0E-4 -0.238 -0.165 0.403 -0.085 -0.059 0.144 -0.08 -0.055 0.135 30 H 1 0.2998 0.4641 0.8335 0.7702 0.3978 -0.4985 -0.563 0.7914 -0.2382 -8.0E-4 -6.0E-4 0.0014 -0.408 -0.312 0.72 -0.146 -0.111 0.257 -0.136 -0.104 0.24 31 H 1 0.6988 0.7148 0.0258 -0.1483 0.1094 0.9829 0.6997 -0.6907 0.1825 -6.0E-4 -3.0E-4 9.0E-4 -0.315 -0.176 0.491 -0.112 -0.063 0.175 -0.105 -0.059 0.164 32 H 1 0.2652 0.658 0.7048 -0.0632 0.7412 -0.6683 0.9621 -0.1327 -0.2382 -0.0385 -0.0378 0.0764 -4.144 -4.067 8.21 -1.479 -1.451 2.93 -1.382 -1.357 2.739 33 I 127 -0.0237 0.984 -0.1766 0.3668 0.1729 0.9141 0.93 -0.0431 -0.365 -0.0333 0.0063 0.0271 -4.471 0.841 3.631 -1.595 0.3 1.296 -1.491 0.28 1.211 34 C 13 0.4235 0.168 0.8902 -0.0993 0.9853 -0.1386 0.9004 0.0297 -0.434 -0.0523 0.0204 0.0318 -7.013 2.743 4.27 -2.502 0.979 1.524 -2.339 0.915 1.424 35 C 13 -0.1715 0.9797 -0.1034 0.4004 0.1652 0.9013 0.9002 0.1132 -0.4206 -0.0315 0.0081 0.0234 -4.229 1.093 3.136 -1.509 0.39 1.119 -1.411 0.365 1.046 36 C 13 0.4273 0.1766 0.8867 0.7817 -0.5648 -0.2642 0.4542 0.8061 -0.3794 -0.0913 -0.0033 0.0947 -12.258 -0.444 12.702 -4.374 -0.159 4.532 -4.089 -0.148 4.237 37 C 13 -0.091 0.9854 -0.1439 0.4256 0.1691 0.889 0.9003 0.0196 -0.4348 -0.4606 -0.3165 0.7771 -61.802 -42.476 104.278 -22.052 -15.157 37.209 -20.615 -14.169 34.783 38 C 13 0.4357 0.1558 0.8865 0.6531 0.623 -0.4305 -0.6194 0.7666 0.1697 -0.0908 -0.0054 0.0962 -12.187 -0.728 12.915 -4.349 -0.26 4.608 -4.065 -0.243 4.308 39 C 13 0.5172 0.6452 -0.5624 0.5209 0.2841 0.805 -0.6791 0.7093 0.1892 -0.0042 -0.004 0.0082 -2.227 -2.13 4.357 -0.795 -0.76 1.555 -0.743 -0.71 1.453 40 H 1 0.4278 0.1667 0.8884 0.9015 -0.0083 -0.4326 -0.0647 0.986 -0.1538 -0.0022 6.0E-4 0.0016 -1.173 0.298 0.875 -0.419 0.106 0.312 -0.391 0.1 0.292 41 H 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IDIIS= 1040. NGot= 1572864000 LenX= 1572325182 LenY= 1572061500 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. 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Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 126 C1[X(C22H16BIN3O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.97036999999983 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,33,22,29,14,2;35,34,36,39,37,38/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(19,20);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,19.2,20.2,22.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:44nC3O1B4C3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHIC3C3C3C3C2C3HHHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;s3;;s34;s35;s36;s37;s34s38;s34;s35;s36;s37;s39;/rC:2.6802,.1596,.0144;3.7939,.2045,.4982;.0603,.0905,-1.4845;-2.3458,.8163,-1.9123;-1.9982,-.8605,-.3436;-3.711,.8036,-1.6727;-1.8905,1.4806,-2.644;-3.348,-.9201,-.051;-1.2762,-1.5074,.1496;-4.2259,-.0825,-.7358;-4.3545,1.4774,-2.2371;-3.701,-1.6293,.6974;-5.2992,-.1245,-.5419;-1.5095,-.0156,-1.2696;2.1066,-1.1445,-.4487;1.8364,1.3892,-.0736;.5857,1.3951,-.7135;.8558,-1.2426,-1.0843;2.3049,2.5644,.5226;1.5071,3.6977,.4843;.2611,3.6012,-.1417;-.1866,2.4945,-.7208;3.2839,2.5559,1.0066;1.8288,4.638,.9349;-.4056,4.4708,-.1716;1.06,-3.5388,-1.1959;2.328,-3.5287,-.6094;2.8536,-2.3057,-.2235;.3492,-2.4425,-1.4283;3.8311,-2.2155,.255;.6004,-4.4881,-1.4939;2.875,-4.4603,-.4562;.523,.3943,-3.7168;-4.9935,-1.3187,-4.5152;-4.9575,-2.3113,-3.5335;-3.7376,-2.7468,-3.009;-2.5318,-2.1916,-3.4581;-2.6283,-1.2203,-4.4321;-3.8005,-.752,-4.986;-5.9517,-.9865,-4.9238;-5.8906,-2.7538,-3.1769;-3.7197,-3.5214,-2.2374;-1.5698,-2.4886,-3.0249;-3.8103,.0221,-5.7578; 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 12 16 11 12 12 12 1 12 1 12 1 1 1 14 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 127 12 12 12 12 12 12 1 1 1 1 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 3 0 0 0 1 0 1 0 1 1 1 2 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 5 0 0 0 0 0 0 1 1 1 1 1 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "17_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 1 1 1 3 3 3 3 4 4 4 5 5 5 5 6 6 8 8 9 10 15 15 16 16 17 18 19 19 20 20 21 21 26 26 26 27 27 28 33 34 34 34 35 35 36 36 37 37 38 39 2 15 16 14 17 18 33 6 7 14 8 9 14 43 10 11 10 12 43 13 18 28 17 19 22 29 20 23 21 24 22 25 27 29 31 28 32 30 38 35 39 40 36 41 37 42 38 43 39 44 1.2151 1.4981 1.4939 1.588 1.6039 1.6032 2.2999 1.3861 1.0881 1.3433 1.3824 1.0877 1.3454 3.1661 1.3885 1.0893 1.3933 1.0898 3.3357 1.0915 1.4064 1.399 1.4049 1.3986 1.3435 1.3471 1.3865 1.0921 1.3977 1.0912 1.3268 1.0962 1.3971 1.3271 1.096 1.386 1.0911 1.0921 3.6124 1.3965 1.4021 1.0934 1.3975 1.0925 1.4013 1.0935 1.3789 1.096 1.3784 1.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 15 14 14 14 17 17 18 6 6 7 8 8 8 9 14 4 4 10 5 5 10 6 6 8 3 3 4 1 1 18 1 1 17 3 3 16 3 3 15 16 16 20 19 19 21 20 20 22 17 27 27 29 26 26 28 15 15 27 18 3 35 35 39 34 34 36 35 35 37 36 36 38 33 33 37 34 34 38 5 9 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 26 26 26 27 27 27 28 28 28 29 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 43 43 15 16 16 17 18 33 18 33 33 7 14 14 9 14 43 14 43 10 11 11 10 12 12 8 13 13 4 5 5 18 28 28 17 19 19 16 22 22 15 29 29 20 23 23 21 24 24 22 25 25 21 29 31 31 28 32 32 27 30 30 26 38 39 40 40 36 41 41 37 42 42 38 43 43 37 39 39 38 44 44 37 37 120.4135 120.7175 118.8138 108.249 113.6537 109.8178 113.195 107.0509 104.6102 122.2752 121.6538 116.0571 121.7677 121.8291 106.8097 116.3938 71.9934 119.1894 119.1167 121.6851 119.0295 119.3187 121.6458 118.7915 120.5996 120.6086 120.6186 119.6119 119.4773 122.7522 117.9237 119.3224 122.2221 118.5045 119.2651 120.4718 118.339 121.1751 119.7406 119.3612 120.7973 118.8335 118.8622 122.3035 117.9608 121.5554 120.4809 123.6322 119.9735 116.3942 119.0892 123.6175 120.0689 116.3134 117.8695 120.5132 121.615 119.0194 118.6837 122.2964 119.3192 87.5735 120.0929 120.0803 119.8254 120.5143 119.6926 119.7924 120.4925 119.9869 119.5193 116.436 121.4166 122.1014 96.5401 132.0322 125.6371 116.8256 121.0381 122.1361 94.3923 111.9404 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D129 2 2 16 16 2 2 15 15 17 17 18 18 33 33 14 14 18 18 33 33 14 14 17 17 33 33 14 17 18 7 7 14 14 6 6 7 7 9 9 14 14 43 43 8 8 9 9 43 43 8 14 4 4 11 11 5 5 12 12 1 1 28 28 1 1 18 18 1 1 19 19 1 1 17 17 3 16 3 15 16 16 23 23 19 19 24 24 20 25 29 29 31 31 27 31 26 26 32 32 3 3 39 39 40 40 35 35 40 40 34 34 41 41 35 35 42 42 36 36 43 43 36 36 38 38 33 33 37 37 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 18 18 19 19 19 19 20 20 20 20 21 21 26 26 26 26 26 26 27 27 27 27 33 33 34 34 34 34 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 37 37 37 37 38 38 38 38 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 33 33 33 6 6 6 6 14 14 14 14 8 8 8 8 8 8 14 14 14 14 14 14 43 43 10 10 10 10 10 10 10 10 18 18 18 18 28 28 28 28 17 17 17 17 19 19 19 19 22 22 29 29 20 20 20 20 21 21 21 21 22 22 27 27 27 27 29 29 28 28 28 28 38 38 35 35 35 35 39 39 39 39 36 36 36 36 37 37 37 37 38 38 38 38 43 43 43 43 39 39 39 39 18 28 18 28 17 19 17 19 4 5 4 5 4 5 16 22 16 22 16 22 15 29 15 29 15 29 38 38 38 10 11 10 11 3 5 3 5 10 12 10 12 10 12 3 4 3 4 3 4 37 37 8 13 8 13 6 13 6 13 3 29 3 29 27 30 27 30 3 22 3 22 20 23 20 23 21 21 26 26 21 24 21 24 22 25 22 25 17 17 28 32 28 32 18 18 15 30 15 30 37 39 36 41 36 41 38 44 38 44 37 42 37 42 38 43 38 43 33 39 33 39 5 9 5 9 34 44 34 44 -176.2894 4.2051 6.3956 -173.1098 175.2583 -5.8018 -7.4352 171.5047 73.7017 -100.0579 -159.6299 26.6104 -42.8504 143.3899 143.662 -37.6893 16.728 -164.6232 -98.0094 80.6393 -141.6404 41.9813 -17.6112 166.0106 98.5796 -77.7986 -25.1113 -142.4141 97.2092 179.1984 0.2554 0.6121 -178.3309 -175.5468 -1.7788 5.7837 179.5517 -178.775 0.3464 0.0733 179.1947 -78.8248 100.2966 175.2634 1.432 -5.8297 -179.6611 -85.7536 100.415 34.7918 -83.9658 0.8957 -178.9 179.8105 0.0148 -1.2242 178.5715 179.6756 -0.5286 6.8268 -176.848 -173.6744 2.6508 178.2364 -1.5371 -1.2866 178.9399 -4.8596 176.5304 176.2083 -2.4017 -177.8423 1.8338 1.1296 -179.1942 -176.8605 1.7783 174.4493 -1.8897 0.6261 -179.9848 -179.0383 0.3507 -1.3109 178.6563 179.2932 -0.7396 0.0982 -179.8701 1.5367 -179.0081 -178.6129 0.8423 -0.2268 179.9177 -0.7015 179.0635 179.8497 -0.3853 -40.058 113.1831 0.1568 -179.5314 179.7321 0.0438 -0.173 179.6805 -179.7493 0.1042 0.1562 179.735 179.8441 -0.5771 -0.4275 177.1563 179.9918 -2.4244 156.1298 0.4279 -21.436 -177.138 -74.735 -67.1421 102.7109 110.3038 -146.7367 33.4116 -0.1297 -179.9815 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00072 0.00181 0.00310 0.00450 0.00497 0.00705 0.00762 0.01049 0.01119 0.01392 0.01472 0.01638 0.01685 0.01751 0.01754 0.01787 0.01848 0.01878 0.01930 0.02036 0.02078 0.02093 0.02157 0.02232 0.02364 0.02420 0.02453 0.02506 0.02566 0.02604 0.02696 0.02769 0.02821 0.02941 0.02957 0.02968 0.03021 0.03060 0.03323 0.03988 0.03997 0.04604 0.05025 0.05305 0.06236 0.07604 0.09877 0.10659 0.10679 0.10723 0.10767 0.11060 0.11252 0.11697 0.11710 0.11747 0.11846 0.12092 0.12102 0.12504 0.13069 0.13170 0.13218 0.13266 0.15486 0.16147 0.17306 0.17975 0.18367 0.18890 0.19269 0.19409 0.19751 0.20564 0.20789 0.21032 0.21396 0.22110 0.22259 0.22703 0.23029 0.25855 0.26886 0.27871 0.28046 0.28689 0.29973 0.30459 0.34317 0.35227 0.35442 0.35976 0.36116 0.36196 0.36218 0.36420 0.36674 0.36677 0.36749 0.36791 0.36911 0.37091 0.37255 0.37776 0.37933 0.39998 0.40638 0.42400 0.43088 0.44183 0.45595 0.45781 0.45893 0.47264 0.47766 0.48309 0.49144 0.51229 0.52257 0.52836 0.52937 0.53199 0.56509 0.57041 0.57397 0.87819 Angle between quadratic step and forces= 70.05 degrees. 1 2 0.00022415 0.00000002 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.29617 2.83099 2.82310 3.00082 3.03092 3.02967 4.34619 2.61940 2.05626 2.53847 2.61244 2.05537 2.54250 5.98300 2.62396 2.05855 2.63296 2.05941 6.30357 2.06257 2.65768 2.64368 2.65483 2.64299 2.53887 2.54566 2.62011 2.06376 2.64131 2.06211 2.50736 2.07150 2.64013 2.50777 2.07122 2.61907 2.06197 2.06368 6.82647 2.63909 2.64964 2.06614 2.64088 2.06450 2.64806 2.06643 2.60582 2.07120 2.60488 2.06578 2.10161 2.10692 2.07369 1.88930 1.98363 1.91668 1.97562 1.86839 1.82579 2.13410 2.12326 2.02558 2.12525 2.12632 1.86418 2.03146 1.25652 2.08025 2.07898 2.12381 2.07746 2.08250 2.12312 2.07330 2.10486 2.10502 2.10519 2.08762 2.08527 2.14243 2.05816 2.08257 2.13318 2.06829 2.08157 2.10263 2.06541 2.11490 2.08987 2.08325 2.10831 2.07404 2.07454 2.13460 2.05881 2.12154 2.10279 2.15779 2.09393 2.03146 2.07850 2.15753 2.09560 2.03005 2.05721 2.10335 2.12258 2.07728 2.07142 2.13448 2.08251 1.52845 2.09602 2.09580 2.09135 2.10337 2.08903 2.09077 2.10299 2.09417 2.08600 2.03219 2.11912 2.13107 1.68494 2.30440 2.19278 2.03899 2.11251 2.13168 1.64746 1.95373 -3.07683 0.07339 0.11163 -3.02134 3.05883 -0.10126 -0.12977 2.99332 1.28634 -1.74634 -2.78607 0.46444 -0.74788 2.50263 2.50737 -0.65780 0.29196 -2.87322 -1.71059 1.40742 -2.47209 0.73271 -0.30737 2.89743 1.72054 -1.35784 -0.43828 -2.48559 1.69662 3.12760 0.00446 0.01068 -3.11246 -3.06387 -0.03105 0.10094 3.13377 -3.12021 0.00605 0.00128 3.12754 -1.37575 1.75051 3.05892 0.02499 -0.10175 -3.13568 -1.49668 1.75257 0.60723 -1.46548 0.01563 -3.12239 3.13829 0.00026 -0.02137 3.11666 3.13593 -0.00923 0.11915 -3.08658 -3.03119 0.04627 3.11081 -0.02683 -0.02245 3.12309 -0.08482 3.08104 3.07541 -0.04192 -3.10393 0.03201 0.01972 -3.12753 -3.08680 0.03104 3.04471 -0.03298 0.01093 -3.14133 -3.12481 0.00612 -0.02288 3.11814 3.12926 -0.01291 0.00171 -3.13932 0.02682 -3.12428 -3.11738 0.01470 -0.00396 3.14016 -0.01224 3.12525 3.13897 -0.00672 -0.69914 1.97542 0.00274 -3.13341 3.13692 0.00077 -0.00302 3.13602 -3.13722 0.00182 0.00273 3.13697 3.13887 -0.01007 -0.00746 3.09196 3.14145 -0.04231 2.72498 0.00747 -0.37413 -3.09164 -1.30437 -1.17185 1.79264 1.92517 -2.56104 0.58314 -0.00226 -3.14127 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00008 0.00014 0.00017 -0.00004 -0.00001 2.29618 2.83098 2.82310 3.00080 3.03091 3.02967 4.34625 2.61939 2.05627 2.53849 2.61245 2.05537 2.54249 5.98272 2.62397 2.05856 2.63295 2.05942 6.30288 2.06257 2.65770 2.64367 2.65484 2.64299 2.53888 2.54565 2.62011 2.06376 2.64130 2.06211 2.50736 2.07150 2.64012 2.50777 2.07122 2.61908 2.06197 2.06368 6.82720 2.63908 2.64964 2.06615 2.64088 2.06451 2.64805 2.06643 2.60584 2.07121 2.60488 2.06578 2.10161 2.10691 2.07370 1.88941 1.98364 1.91662 1.97564 1.86835 1.82575 2.13412 2.12326 2.02556 2.12525 2.12633 1.86421 2.03144 1.25672 2.08026 2.07897 2.12380 2.07746 2.08249 2.12314 2.07329 2.10486 2.10503 2.10525 2.08758 2.08526 2.14243 2.05815 2.08257 2.13318 2.06828 2.08157 2.10263 2.06542 2.11488 2.08986 2.08327 2.10829 2.07404 2.07454 2.13459 2.05880 2.12154 2.10280 2.15779 2.09394 2.03145 2.07851 2.15753 2.09560 2.03005 2.05720 2.10336 2.12258 2.07729 2.07142 2.13447 2.08253 1.52836 2.09602 2.09580 2.09135 2.10338 2.08902 2.09077 2.10299 2.09417 2.08600 2.03219 2.11915 2.13104 1.68493 2.30435 2.19278 2.03898 2.11251 2.13169 1.64732 1.95361 -3.07702 0.07324 0.11144 -3.02148 3.05894 -0.10114 -0.12967 2.99343 1.28626 -1.74645 -2.78604 0.46444 -0.74794 2.50254 2.50740 -0.65776 0.29188 -2.87328 -1.71060 1.40743 -2.47226 0.73265 -0.30737 2.89753 1.72047 -1.35781 -0.43836 -2.48575 1.69649 3.12768 0.00452 0.01071 -3.11244 -3.06384 -0.03099 0.10094 3.13378 -3.12012 0.00612 0.00138 3.12762 -1.37591 1.75034 3.05883 0.02487 -0.10183 -3.13580 -1.49663 1.75260 0.60715 -1.46560 0.01558 -3.12244 3.13825 0.00022 -0.02138 3.11665 3.13594 -0.00923 0.11928 -3.08655 -3.03110 0.04626 3.11080 -0.02685 -0.02243 3.12311 -0.08478 3.08106 3.07543 -0.04192 -3.10396 0.03199 0.01971 -3.12753 -3.08682 0.03103 3.04462 -0.03297 0.01094 -3.14133 -3.12480 0.00611 -0.02291 3.11821 3.12925 -0.01283 0.00174 -3.13939 0.02685 -3.12424 -3.11736 0.01473 -0.00398 3.14015 -0.01228 3.12522 3.13893 -0.00676 -0.69912 1.97531 0.00276 -3.13341 3.13693 0.00076 -0.00301 3.13598 -3.13720 0.00179 0.00272 3.13696 3.13888 -0.01007 -0.00749 3.09196 3.14143 -0.04231 2.72489 0.00752 -0.37425 -3.09162 -1.30438 -1.17180 1.79267 1.92525 -2.56090 0.58332 -0.00231 -3.14128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000742 0.000224 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.632498e-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 1 1 1 3 3 3 3 4 4 4 5 5 5 5 6 6 8 8 9 10 15 15 16 16 17 18 19 19 20 20 21 21 26 26 26 27 27 28 33 34 34 34 35 35 36 36 37 37 38 39 2 15 16 14 17 18 33 6 7 14 8 9 14 43 10 11 10 12 43 13 18 28 17 19 22 29 20 23 21 24 22 25 27 29 31 28 32 30 38 35 39 40 36 41 37 42 38 43 39 44 1.2151 1.4981 1.4939 1.588 1.6039 1.6032 2.2999 1.3861 1.0881 1.3433 1.3824 1.0877 1.3454 3.1661 1.3885 1.0893 1.3933 1.0898 3.3357 1.0915 1.4064 1.399 1.4049 1.3986 1.3435 1.3471 1.3865 1.0921 1.3977 1.0912 1.3268 1.0962 1.3971 1.3271 1.096 1.386 1.0911 1.0921 3.6124 1.3965 1.4021 1.0934 1.3975 1.0925 1.4013 1.0935 1.3789 1.096 1.3784 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 15 14 14 14 17 17 18 6 6 7 8 8 8 9 14 4 4 10 5 5 10 6 6 8 3 3 4 1 1 18 1 1 17 3 3 16 3 3 15 16 16 20 19 19 21 20 20 22 17 27 27 29 26 26 28 15 15 27 18 3 35 35 39 34 34 36 35 35 37 36 36 38 33 33 37 34 34 38 5 9 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 26 26 26 27 27 27 28 28 28 29 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 43 43 15 16 16 17 18 33 18 33 33 7 14 14 9 14 43 14 43 10 11 11 10 12 12 8 13 13 4 5 5 18 28 28 17 19 19 16 22 22 15 29 29 20 23 23 21 24 24 22 25 25 21 29 31 31 28 32 32 27 30 30 26 38 39 40 40 36 41 41 37 42 42 38 43 43 37 39 39 38 44 44 37 37 120.4135 120.7175 118.8138 108.249 113.6537 109.8178 113.195 107.0509 104.6102 122.2752 121.6538 116.0571 121.7677 121.8291 106.8097 116.3938 71.9934 119.1894 119.1167 121.6851 119.0295 119.3187 121.6458 118.7915 120.5996 120.6086 120.6186 119.6119 119.4773 122.7522 117.9237 119.3224 122.2221 118.5045 119.2651 120.4718 118.339 121.1751 119.7406 119.3612 120.7973 118.8335 118.8622 122.3035 117.9608 121.5554 120.4809 123.6322 119.9735 116.3942 119.0892 123.6175 120.0689 116.3134 117.8695 120.5132 121.615 119.0194 118.6837 122.2964 119.3192 87.5735 120.0929 120.0803 119.8254 120.5143 119.6926 119.7924 120.4925 119.9869 119.5193 116.436 121.4166 122.1014 96.5401 132.0322 125.6371 116.8256 121.0381 122.1361 94.3923 111.9404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D128 2 2 16 16 2 2 15 15 17 17 18 18 33 33 14 14 18 18 33 33 14 14 17 17 33 33 14 17 18 7 7 14 14 6 6 7 7 9 9 14 14 43 43 8 8 9 9 43 43 8 14 4 4 11 11 5 5 12 12 1 1 28 28 1 1 18 18 1 1 19 19 1 1 17 17 3 16 3 15 16 16 23 23 19 19 24 24 20 25 29 29 31 31 27 31 26 26 32 32 3 3 39 39 40 40 35 35 40 40 34 34 41 41 35 35 42 42 36 36 43 43 36 36 38 38 33 33 37 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 18 18 19 19 19 19 20 20 20 20 21 21 26 26 26 26 26 26 27 27 27 27 33 33 34 34 34 34 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 37 37 37 37 38 38 38 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 33 33 33 6 6 6 6 14 14 14 14 8 8 8 8 8 8 14 14 14 14 14 14 43 43 10 10 10 10 10 10 10 10 18 18 18 18 28 28 28 28 17 17 17 17 19 19 19 19 22 22 29 29 20 20 20 20 21 21 21 21 22 22 27 27 27 27 29 29 28 28 28 28 38 38 35 35 35 35 39 39 39 39 36 36 36 36 37 37 37 37 38 38 38 38 43 43 43 43 39 39 39 18 28 18 28 17 19 17 19 4 5 4 5 4 5 16 22 16 22 16 22 15 29 15 29 15 29 38 38 38 10 11 10 11 3 5 3 5 10 12 10 12 10 12 3 4 3 4 3 4 37 37 8 13 8 13 6 13 6 13 3 29 3 29 27 30 27 30 3 22 3 22 20 23 20 23 21 21 26 26 21 24 21 24 22 25 22 25 17 17 28 32 28 32 18 18 15 30 15 30 37 39 36 41 36 41 38 44 38 44 37 42 37 42 38 43 38 43 33 39 33 39 5 9 5 9 34 44 34 -176.2894 4.2051 6.3956 -173.1098 175.2583 -5.8018 -7.4352 171.5047 73.7017 -100.0579 -159.6299 26.6104 -42.8504 143.3899 143.662 -37.6893 16.728 -164.6232 -98.0094 80.6393 -141.6404 41.9813 -17.6112 166.0106 98.5796 -77.7986 -25.1113 -142.4141 97.2092 179.1984 0.2554 0.6121 -178.3309 -175.5468 -1.7788 5.7837 179.5517 -178.775 0.3464 0.0733 179.1947 -78.8248 100.2966 175.2634 1.432 -5.8297 -179.6611 -85.7536 100.415 34.7918 -83.9658 0.8957 -178.9 179.8105 0.0148 -1.2242 178.5715 179.6756 -0.5286 6.8268 -176.848 -173.6744 2.6508 178.2364 -1.5371 -1.2866 178.9399 -4.8596 176.5304 176.2083 -2.4017 -177.8423 1.8338 1.1296 -179.1942 -176.8605 1.7783 174.4493 -1.8897 0.6261 -179.9848 -179.0383 0.3507 -1.3109 178.6563 179.2932 -0.7396 0.0982 -179.8701 1.5367 -179.0081 -178.6129 0.8423 -0.2268 179.9177 -0.7015 179.0635 179.8497 -0.3853 -40.058 113.1831 0.1568 -179.5314 179.7321 0.0438 -0.173 179.6805 -179.7493 0.1042 0.1562 179.735 179.8441 -0.5771 -0.4275 177.1563 179.9918 -2.4244 156.1298 0.4279 -21.436 -177.138 -74.735 -67.1421 102.7109 110.3038 -146.7367 33.4116 -0.1297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 513 A 484 A 484 854 513 104 103 2787.0462352233 44 44 44 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 -0.0425245026 0.000000 1.215083 0.000000 3.019203 4.228982 0.000000 5.422570 6.624276 2.549306 0.000000 4.801686 5.949059 2.538345 2.322355 0.000000 6.641437 7.835534 3.842705 1.386127 2.733037 0.000000 5.450083 6.619244 2.661235 1.088128 3.283932 2.171676 0.000000 6.124484 7.250737 3.833065 2.735688 1.382444 2.394346 3.822505 0.000000 4.295419 5.362693 2.647603 3.285603 1.087653 3.819658 4.136404 2.162725 0.000000 6.950968 8.119286 4.354491 2.393060 2.392034 1.388540 3.396878 1.393304 3.393367 0.000000 7.502893 8.689036 4.688305 2.139505 3.821442 1.089340 2.497440 3.397089 4.907283 2.168798 0.000000 6.662292 7.718531 4.676027 3.824666 2.138750 3.396547 4.910654 1.089795 2.488841 2.173079 4.323199 0.000000 8.003818 9.158315 5.445940 3.389018 3.387873 2.159229 4.314443 2.163614 4.309870 1.091465 2.516341 2.520866 0.000000 4.385587 5.594664 1.587963 1.343301 1.345432 2.383294 2.067031 2.383947 2.072250 2.769143 3.355452 3.357941 3.860436 0.000000 1.498096 2.358757 2.604866 5.080385 4.115904 6.255978 5.261795 5.473639 3.454419 6.427313 7.198484 5.939375 7.476247 3.876124 0.000000 1.493922 2.358537 2.613710 4.604241 4.453943 5.802826 4.528167 5.675450 4.257735 6.273378 6.558586 6.353554 7.309331 3.820820 2.575540 0.000000 2.538427 3.630277 1.603895 3.219548 3.449774 4.441975 3.140922 4.612250 3.554769 5.033395 5.170437 5.432589 6.080300 2.586355 2.972045 1.404874 0.000000 2.549881 3.637449 1.603233 3.895549 2.973220 5.038779 4.170219 4.340946 2.477560 5.224103 5.989595 4.907996 6.279219 2.671111 1.406383 2.984875 2.677386 0.000000 2.486396 2.790515 3.897014 5.532918 5.567468 6.641568 5.366849 6.665278 5.435368 7.158292 7.290070 7.327214 8.135441 4.941478 3.839116 1.398610 2.418851 4.378983 0.000000 3.757030 4.175224 4.356722 5.374970 5.809424 6.344785 5.122999 6.721782 5.912025 6.974650 6.833280 7.452921 7.873206 5.095552 4.967594 2.397686 2.754175 5.224142 1.386503 0.000000 4.209623 4.942451 3.764042 4.205475 5.005135 5.093865 3.922719 5.785795 5.342812 5.835707 5.495886 6.615093 6.705007 4.181892 5.101120 2.716401 2.301920 4.970380 2.386063 1.397722 0.000000 3.769743 4.751291 2.534417 2.982939 3.831445 4.023229 2.762245 4.701316 4.237932 4.791350 4.550281 5.600671 5.747118 2.889959 4.309868 2.394329 1.343513 3.896795 2.785400 2.401758 1.326837 0.000000 2.662910 2.459230 4.761828 6.575614 6.433867 7.692639 6.423140 7.561904 6.167596 8.148227 8.368341 8.148564 9.124189 5.896624 4.146940 2.150200 3.403864 4.969523 1.092094 2.175646 3.398256 3.877065 0.000000 4.650670 4.869187 5.446179 6.335505 6.820103 7.224324 6.050687 7.659212 6.929940 7.857083 7.634386 8.361427 8.698852 6.136802 5.952270 3.401789 3.844333 6.293348 2.167190 1.091222 2.166042 3.376057 2.541198 0.000000 5.305028 6.023797 4.596455 4.488779 5.566708 5.160097 4.154392 6.142767 6.049778 5.970367 5.368446 6.987499 6.723121 4.748876 6.157869 3.812106 3.276562 5.921782 3.385721 2.164765 1.096192 2.062834 4.320534 2.498950 0.000000 4.215231 4.935244 3.775547 5.574947 4.153601 6.468903 5.999713 5.253474 3.375660 6.332343 7.454105 5.467909 7.247400 4.361303 2.717757 5.113460 4.980120 2.307926 6.461588 7.442453 7.261462 6.179041 6.851429 8.484821 8.206755 0.000000 3.757213 4.160813 4.359695 6.513145 5.089781 7.507935 6.857676 6.271646 4.201457 7.405797 8.506845 6.454784 8.352684 5.244451 2.399823 4.971357 5.224046 2.760219 6.197391 7.354651 7.438119 6.527967 6.367689 8.326439 8.464978 1.397095 0.000000 2.482805 2.775994 3.890305 6.295437 5.063846 7.406865 6.534579 6.356803 4.222756 7.438007 8.385883 6.653389 8.445505 5.037413 1.398974 3.835293 4.368036 2.421176 4.957367 6.193131 6.451249 5.703667 5.033235 7.113900 7.519685 2.383911 1.385953 0.000000 3.779685 4.752279 2.550084 4.256471 3.031464 5.204104 4.678125 4.228973 2.450801 5.194322 6.176181 4.645886 6.169570 3.061060 2.394289 4.327675 3.910821 1.347103 5.718384 6.534604 6.179747 5.016158 6.286898 7.609740 7.067028 1.327054 2.401227 2.782459 0.000000 2.650198 2.432490 4.750003 7.214077 6.014530 8.349491 7.402797 7.301409 5.157223 8.393224 9.319446 7.567759 9.400484 5.973780 2.148549 4.132916 4.950514 3.404749 5.024789 6.357666 6.836372 6.267230 4.861172 7.172372 7.927058 3.396314 2.175040 1.092050 3.874052 0.000000 5.310587 6.015665 4.610403 6.082129 4.608202 6.828077 6.569050 5.513843 3.886850 6.578530 7.790434 5.610402 7.399496 4.950304 3.813253 6.171545 5.934831 3.281198 7.530606 8.470153 8.208554 7.069241 7.941807 9.523405 9.111680 1.096045 2.165099 3.384380 2.062014 4.319833 0.000000 4.647900 4.849297 5.448857 7.564384 6.059660 8.518476 7.924029 7.170994 5.130258 8.346637 9.523345 7.251853 9.253349 6.296128 3.403689 5.953316 6.292345 3.850319 7.115451 8.325209 8.480497 7.603471 7.178744 9.263361 9.518820 2.165758 1.091150 2.167251 3.375795 2.541441 2.500327 0.000000 4.316296 5.338652 2.299905 3.415313 4.394207 4.719396 2.855805 5.490908 4.669318 5.627199 5.210839 6.435975 6.651803 3.207426 3.944035 3.998392 3.166277 3.117706 5.084945 5.434137 4.809784 3.726991 5.882605 6.430605 5.481664 4.702353 5.320061 4.992434 3.648910 5.790445 5.365141 6.303155 0.000000 9.032652 10.231003 6.059029 4.283018 5.156010 3.772206 4.578900 4.774537 5.967792 4.049873 3.662894 5.379503 4.160170 4.936610 8.183959 8.585288 7.276339 6.781692 9.681149 9.613375 8.422815 7.214195 10.677897 10.570244 8.569375 7.251987 8.587388 8.998296 6.271875 10.071339 7.103823 9.394572 5.831237 0.000000 8.776560 9.958497 5.928352 4.385381 4.586710 3.836574 4.957455 4.080908 5.269103 3.650974 4.049519 4.465947 3.721329 4.720592 7.796043 8.474718 7.239949 6.398083 9.641932 9.697500 8.584597 7.332701 10.593494 10.691738 8.832815 6.571283 7.944247 8.483472 5.710564 9.570844 6.307808 8.685409 6.114719 1.396547 0.000000 7.666553 8.816687 4.979750 3.979396 3.699728 3.793670 4.627683 3.498353 4.191806 3.536119 4.338227 3.871424 3.924490 3.930514 6.578452 7.535989 6.412102 5.202509 8.785900 9.013355 8.031622 6.731722 9.671798 10.053543 8.440719 5.189551 6.569671 7.169156 4.392385 8.259551 4.913801 7.292402 5.340349 2.425957 1.397495 0.000000 6.689696 7.836389 3.977729 3.387044 3.428819 3.681011 3.815649 3.727102 3.880761 3.837836 4.274921 4.353332 4.520552 3.251092 5.627369 6.584665 5.487845 4.244009 7.865081 8.157161 7.235699 5.912078 8.734676 9.217236 7.727193 4.453500 5.789695 6.283170 3.533188 7.367092 4.352292 6.587256 4.010701 2.817655 2.429815 1.401295 0.000000 7.060925 8.220942 4.199474 3.252321 4.152435 3.589337 3.322154 4.450003 4.785716 4.184443 3.882761 5.256447 4.844385 3.564342 6.188073 6.763092 5.567643 4.831949 7.950476 8.090716 7.071313 5.791033 8.876568 9.109949 7.448584 5.426994 6.671336 6.995851 4.402553 8.042596 5.453064 7.522754 3.612411 2.368645 2.724509 2.363393 1.378942 0.000000 8.236217 9.416334 5.279806 3.744861 4.981200 3.661497 3.757365 4.958602 5.772134 4.323596 3.582470 5.751630 4.731799 4.427478 7.458843 7.777563 6.488704 6.094711 8.866757 8.825798 7.675576 6.464711 9.850984 9.787687 7.872850 6.764296 8.026394 8.329010 5.721480 9.372888 6.746908 8.878781 4.649479 1.402128 2.424859 2.809179 2.452871 1.378443 0.000000 10.010418 11.215740 7.009416 5.032049 6.051767 4.335293 5.270380 5.525178 6.918844 4.618904 3.979936 6.089069 4.513236 5.833347 9.218770 9.477372 8.132341 7.819777 10.509145 10.335430 9.083660 7.938388 11.533088 11.246952 9.117195 8.341157 9.676220 10.068025 7.351153 11.136963 8.182566 10.485062 6.729371 1.093355 2.162498 3.415717 3.910992 3.367630 2.164790 0.000000 9.598483 10.772535 6.809327 5.187550 5.173295 4.434941 5.849349 4.427029 5.823357 3.983190 4.598474 4.590142 3.769114 5.507186 8.601559 9.300538 8.076118 7.223323 10.446783 10.476232 9.350990 8.130950 11.395817 11.451388 9.555686 7.269881 8.645079 9.240319 6.487645 10.323658 6.926217 9.335400 7.164890 2.157635 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8.985988 7.805547 6.679477 10.124435 9.894345 7.911267 7.563810 8.763163 8.969668 6.490050 9.977562 7.614269 9.638072 4.804380 2.177515 3.421755 3.902269 3.438586 2.167536 1.093164 2.509591 4.323662 4.995773 4.334984 0.000000 C22H16BIN3O(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 0 459.97036999999983 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,33,22,29,14,2;35,34,36,39,37,38/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(19,20);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,19.2,20.2,22.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:44nC3O1B4C3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHIC3C3C3C3C2C3HHHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;s3;;s34;s35;s36;s37;s34s38;s34;s35;s36;s37;s39;/rC:3.5584,-.6214,.4274;4.7327,-.9335,.42;.65,.1254,.113;-1.3841,1.6074,.5195;-.8866,.0101,2.1301;-2.4505,2.0793,1.2687;-1.1222,2.0297,-.4486;-1.9303,.4358,2.9305;-.2409,-.815,2.4221;-2.7379,1.4818,2.4888;-3.0524,2.8983,.8769;-2.1104,-.0627,3.8827;-3.5831,1.8231,3.0892;-.6288,.5786,.9383;2.4944,-1.6739,.495;3.1507,.8158,.4306;1.8063,1.2133,.3408;1.122,-1.3736,.4299;4.1457,1.7916,.5493;3.7714,3.1257,.5987;2.4077,3.4263,.54;1.4575,2.5086,.4149;5.1897,1.4758,.6053;4.5106,3.9231,.6906;2.0736,4.4687,.5987;.5914,-3.6023,.7094;1.9321,-3.9939,.7412;2.8984,-3.0055,.6391;.1968,-2.3444,.5577;3.9669,-3.2286,.6709;-.2021,-4.3516,.8101;2.1996,-5.0459,.8525;.1646,.1178,-2.1351;-5.3857,.3618,-.3637;-5.2133,-.5221,.7037;-4.0679,-1.3184,.7876;-3.0734,-1.2396,-.1964;-3.3003,-.3543,-1.229;-4.4082,.4546,-1.3646;-6.2866,.9783,-.4246;-5.9826,-.5947,1.4759;-3.9397,-2.0045,1.6294;-2.1485,-1.8229,-.122;-4.5297,1.1374,-2.2096; 0.2205001 0.1205326 0.1120976 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= 509 509 509 509 509 MxSgAt= 44 MxSgA2= 44. 1 open 1 1 1 -1408.91397319291 -1408.91397319 1 0.7623 1.212957060861e+03 -8.782830845241e+03 3.373956100466e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572325182 LenY= 1572061500 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. 0.7623 Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13281 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= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 7.88D-14 1.00D-09 XBig12= 3.68D+02 2.99D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 7.88D-14 1.00D-09 XBig12= 5.57D+01 1.11D+00. 132 vectors produced by pass 2 Test12= 7.88D-14 1.00D-09 XBig12= 1.10D+00 9.27D-02. 132 vectors produced by pass 3 Test12= 7.88D-14 1.00D-09 XBig12= 1.98D-02 1.34D-02. 132 vectors produced by pass 4 Test12= 7.88D-14 1.00D-09 XBig12= 2.64D-04 1.57D-03. 132 vectors produced by pass 5 Test12= 7.88D-14 1.00D-09 XBig12= 2.55D-06 1.44D-04. 132 vectors produced by pass 6 Test12= 7.88D-14 1.00D-09 XBig12= 3.20D-08 1.55D-05. 94 vectors produced by pass 7 Test12= 7.88D-14 1.00D-09 XBig12= 3.70D-10 1.48D-06. 23 vectors produced by pass 8 Test12= 7.88D-14 1.00D-09 XBig12= 3.62D-12 1.28D-07. 3 vectors produced by pass 9 Test12= 7.88D-14 1.00D-09 XBig12= 3.99D-14 1.51D-08. 3 vectors produced by pass 10 Test12= 7.88D-14 1.00D-09 XBig12= 6.20D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 1047 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.221 -17.246 293.313 -7.390 -18.846 216.128 373.829 -34.240 343.001 -11.612 -33.427 282.560 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 C O B C C C H C H C H H H N C C C C C C C N H H H C C C N H H H I C C C C C C H H H H H 13 17 11 13 13 13 1 13 1 13 1 1 1 14 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 127 13 13 13 13 13 13 1 1 1 1 1 0.00002 -0.00000 -0.00025 -0.00010 -0.00008 -0.00003 0.00012 0.00016 -0.00000 -0.00011 -0.00002 -0.00000 -0.00001 0.00025 -0.00004 0.00003 0.00078 0.00002 -0.00002 0.00004 0.00001 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00003 0.00313 -0.00000 0.00000 0.00001 0.00002 0.05884 -0.01269 0.05806 0.00563 0.55723 0.00785 0.00225 0.00110 0.00212 0.01018 0.01012 0.02348 0.00215 -0.35451 -0.11084 -0.08526 -0.03757 0.51645 0.18463 -0.00537 -0.11843 -0.07615 -0.02025 -0.02854 0.08051 -0.04137 0.03775 0.87216 0.01950 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108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8787 31.2930 34.1624 43.4706 49.5228 61.3861 64.1576 68.3330 78.2241 82.2572 111.6846 115.4425 128.5559 142.5067 192.9067 219.3056 225.9899 256.1381 265.8469 283.0295 340.9943 359.0133 401.0487 413.5941 419.4741 424.0974 438.7609 467.4922 472.9858 483.3527 525.4364 571.2748 603.1754 616.5399 634.1700 637.6413 652.6568 668.2158 688.6940 697.2030 700.2209 709.8780 742.3222 755.8358 779.8515 792.6097 802.4879 830.5528 841.7169 859.9927 870.5107 892.4036 901.7954 930.2201 934.4319 967.0668 968.7573 980.0213 1003.4500 1004.9104 1007.2257 1009.5963 1030.9847 1036.6812 1041.5061 1043.4377 1045.2204 1059.6802 1064.5897 1086.3127 1088.2868 1090.3564 1095.8708 1119.3690 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Gaussian 16 13-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 126 C1[X(C22H16BIN3O)] 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 0 459.97036999999983 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,33,22,29,14,2;35,34,36,39,37,38/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(19,20);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,19.2,20.2,22.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:44nC3O1B4C3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHIC3C3C3C3C2C3HHHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;s3;;s34;s35;s36;s37;s34s38;s34;s35;s36;s37;s39;/rC:2.6802,.1596,.0144;3.7939,.2045,.4982;.0603,.0905,-1.4845;-2.3458,.8163,-1.9123;-1.9982,-.8605,-.3436;-3.711,.8036,-1.6727;-1.8905,1.4806,-2.644;-3.348,-.9201,-.051;-1.2762,-1.5074,.1496;-4.2259,-.0825,-.7358;-4.3545,1.4774,-2.2371;-3.701,-1.6293,.6974;-5.2992,-.1245,-.5419;-1.5095,-.0156,-1.2696;2.1066,-1.1445,-.4487;1.8364,1.3892,-.0736;.5857,1.3951,-.7135;.8558,-1.2426,-1.0843;2.3049,2.5644,.5226;1.5071,3.6977,.4843;.2611,3.6012,-.1417;-.1866,2.4945,-.7208;3.2839,2.5559,1.0066;1.8288,4.638,.9349;-.4056,4.4708,-.1716;1.06,-3.5388,-1.1959;2.328,-3.5287,-.6094;2.8536,-2.3057,-.2235;.3492,-2.4425,-1.4283;3.8311,-2.2155,.255;.6004,-4.4881,-1.4939;2.875,-4.4603,-.4562;.523,.3943,-3.7168;-4.9935,-1.3187,-4.5152;-4.9575,-2.3113,-3.5335;-3.7376,-2.7468,-3.009;-2.5318,-2.1916,-3.4581;-2.6283,-1.2203,-4.4321;-3.8005,-.752,-4.986;-5.9517,-.9865,-4.9238;-5.8906,-2.7538,-3.1769;-3.7197,-3.5214,-2.2374;-1.5698,-2.4886,-3.0249;-3.8103,.0221,-5.7578; chk=17_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 12 16 11 12 12 12 1 12 1 12 1 1 1 14 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 127 12 12 12 12 12 12 1 1 1 1 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 3 0 0 0 1 0 1 0 1 1 1 2 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 5 0 0 0 0 0 0 1 1 1 1 1 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "17_p_PhI.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1271 A 1111 A 1111 1758 1271 104 103 2787.0462352233 44 44 44 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 -0.0425245026 0.000000 1.215083 0.000000 3.019203 4.228982 0.000000 5.422570 6.624276 2.549306 0.000000 4.801686 5.949059 2.538345 2.322355 0.000000 6.641437 7.835534 3.842705 1.386127 2.733037 0.000000 5.450083 6.619244 2.661235 1.088128 3.283932 2.171676 0.000000 6.124484 7.250737 3.833065 2.735688 1.382444 2.394346 3.822505 0.000000 4.295419 5.362693 2.647603 3.285603 1.087653 3.819658 4.136404 2.162725 0.000000 6.950968 8.119286 4.354491 2.393060 2.392034 1.388540 3.396878 1.393304 3.393367 0.000000 7.502893 8.689036 4.688305 2.139505 3.821442 1.089340 2.497440 3.397089 4.907283 2.168798 0.000000 6.662292 7.718531 4.676027 3.824666 2.138750 3.396547 4.910654 1.089795 2.488841 2.173079 4.323199 0.000000 8.003818 9.158315 5.445940 3.389018 3.387873 2.159229 4.314443 2.163614 4.309870 1.091465 2.516341 2.520866 0.000000 4.385587 5.594664 1.587963 1.343301 1.345432 2.383294 2.067031 2.383947 2.072250 2.769143 3.355452 3.357941 3.860436 0.000000 1.498096 2.358757 2.604866 5.080385 4.115904 6.255978 5.261795 5.473639 3.454419 6.427313 7.198484 5.939375 7.476247 3.876124 0.000000 1.493922 2.358537 2.613710 4.604241 4.453943 5.802826 4.528167 5.675450 4.257735 6.273378 6.558586 6.353554 7.309331 3.820820 2.575540 0.000000 2.538427 3.630277 1.603895 3.219548 3.449774 4.441975 3.140922 4.612250 3.554769 5.033395 5.170437 5.432589 6.080300 2.586355 2.972045 1.404874 0.000000 2.549881 3.637449 1.603233 3.895549 2.973220 5.038779 4.170219 4.340946 2.477560 5.224103 5.989595 4.907996 6.279219 2.671111 1.406383 2.984875 2.677386 0.000000 2.486396 2.790515 3.897014 5.532918 5.567468 6.641568 5.366849 6.665278 5.435368 7.158292 7.290070 7.327214 8.135441 4.941478 3.839116 1.398610 2.418851 4.378983 0.000000 3.757030 4.175224 4.356722 5.374970 5.809424 6.344785 5.122999 6.721782 5.912025 6.974650 6.833280 7.452921 7.873206 5.095552 4.967594 2.397686 2.754175 5.224142 1.386503 0.000000 4.209623 4.942451 3.764042 4.205475 5.005135 5.093865 3.922719 5.785795 5.342812 5.835707 5.495886 6.615093 6.705007 4.181892 5.101120 2.716401 2.301920 4.970380 2.386063 1.397722 0.000000 3.769743 4.751291 2.534417 2.982939 3.831445 4.023229 2.762245 4.701316 4.237932 4.791350 4.550281 5.600671 5.747118 2.889959 4.309868 2.394329 1.343513 3.896795 2.785400 2.401758 1.326837 0.000000 2.662910 2.459230 4.761828 6.575614 6.433867 7.692639 6.423140 7.561904 6.167596 8.148227 8.368341 8.148564 9.124189 5.896624 4.146940 2.150200 3.403864 4.969523 1.092094 2.175646 3.398256 3.877065 0.000000 4.650670 4.869187 5.446179 6.335505 6.820103 7.224324 6.050687 7.659212 6.929940 7.857083 7.634386 8.361427 8.698852 6.136802 5.952270 3.401789 3.844333 6.293348 2.167190 1.091222 2.166042 3.376057 2.541198 0.000000 5.305028 6.023797 4.596455 4.488779 5.566708 5.160097 4.154392 6.142767 6.049778 5.970367 5.368446 6.987499 6.723121 4.748876 6.157869 3.812106 3.276562 5.921782 3.385721 2.164765 1.096192 2.062834 4.320534 2.498950 0.000000 4.215231 4.935244 3.775547 5.574947 4.153601 6.468903 5.999713 5.253474 3.375660 6.332343 7.454105 5.467909 7.247400 4.361303 2.717757 5.113460 4.980120 2.307926 6.461588 7.442453 7.261462 6.179041 6.851429 8.484821 8.206755 0.000000 3.757213 4.160813 4.359695 6.513145 5.089781 7.507935 6.857676 6.271646 4.201457 7.405797 8.506845 6.454784 8.352684 5.244451 2.399823 4.971357 5.224046 2.760219 6.197391 7.354651 7.438119 6.527967 6.367689 8.326439 8.464978 1.397095 0.000000 2.482805 2.775994 3.890305 6.295437 5.063846 7.406865 6.534579 6.356803 4.222756 7.438007 8.385883 6.653389 8.445505 5.037413 1.398974 3.835293 4.368036 2.421176 4.957367 6.193131 6.451249 5.703667 5.033235 7.113900 7.519685 2.383911 1.385953 0.000000 3.779685 4.752279 2.550084 4.256471 3.031464 5.204104 4.678125 4.228973 2.450801 5.194322 6.176181 4.645886 6.169570 3.061060 2.394289 4.327675 3.910821 1.347103 5.718384 6.534604 6.179747 5.016158 6.286898 7.609740 7.067028 1.327054 2.401227 2.782459 0.000000 2.650198 2.432490 4.750003 7.214077 6.014530 8.349491 7.402797 7.301409 5.157223 8.393224 9.319446 7.567759 9.400484 5.973780 2.148549 4.132916 4.950514 3.404749 5.024789 6.357666 6.836372 6.267230 4.861172 7.172372 7.927058 3.396314 2.175040 1.092050 3.874052 0.000000 5.310587 6.015665 4.610403 6.082129 4.608202 6.828077 6.569050 5.513843 3.886850 6.578530 7.790434 5.610402 7.399496 4.950304 3.813253 6.171545 5.934831 3.281198 7.530606 8.470153 8.208554 7.069241 7.941807 9.523405 9.111680 1.096045 2.165099 3.384380 2.062014 4.319833 0.000000 4.647900 4.849297 5.448857 7.564384 6.059660 8.518476 7.924029 7.170994 5.130258 8.346637 9.523345 7.251853 9.253349 6.296128 3.403689 5.953316 6.292345 3.850319 7.115451 8.325209 8.480497 7.603471 7.178744 9.263361 9.518820 2.165758 1.091150 2.167251 3.375795 2.541441 2.500327 0.000000 4.316296 5.338652 2.299905 3.415313 4.394207 4.719396 2.855805 5.490908 4.669318 5.627199 5.210839 6.435975 6.651803 3.207426 3.944035 3.998392 3.166277 3.117706 5.084945 5.434137 4.809784 3.726991 5.882605 6.430605 5.481664 4.702353 5.320061 4.992434 3.648910 5.790445 5.365141 6.303155 0.000000 9.032652 10.231003 6.059029 4.283018 5.156010 3.772206 4.578900 4.774537 5.967792 4.049873 3.662894 5.379503 4.160170 4.936610 8.183959 8.585288 7.276339 6.781692 9.681149 9.613375 8.422815 7.214195 10.677897 10.570244 8.569375 7.251987 8.587388 8.998296 6.271875 10.071339 7.103823 9.394572 5.831237 0.000000 8.776560 9.958497 5.928352 4.385381 4.586710 3.836574 4.957455 4.080908 5.269103 3.650974 4.049519 4.465947 3.721329 4.720592 7.796043 8.474718 7.239949 6.398083 9.641932 9.697500 8.584597 7.332701 10.593494 10.691738 8.832815 6.571283 7.944247 8.483472 5.710564 9.570844 6.307808 8.685409 6.114719 1.396547 0.000000 7.666553 8.816687 4.979750 3.979396 3.699728 3.793670 4.627683 3.498353 4.191806 3.536119 4.338227 3.871424 3.924490 3.930514 6.578452 7.535989 6.412102 5.202509 8.785900 9.013355 8.031622 6.731722 9.671798 10.053543 8.440719 5.189551 6.569671 7.169156 4.392385 8.259551 4.913801 7.292402 5.340349 2.425957 1.397495 0.000000 6.689696 7.836389 3.977729 3.387044 3.428819 3.681011 3.815649 3.727102 3.880761 3.837836 4.274921 4.353332 4.520552 3.251092 5.627369 6.584665 5.487845 4.244009 7.865081 8.157161 7.235699 5.912078 8.734676 9.217236 7.727193 4.453500 5.789695 6.283170 3.533188 7.367092 4.352292 6.587256 4.010701 2.817655 2.429815 1.401295 0.000000 7.060925 8.220942 4.199474 3.252321 4.152435 3.589337 3.322154 4.450003 4.785716 4.184443 3.882761 5.256447 4.844385 3.564342 6.188073 6.763092 5.567643 4.831949 7.950476 8.090716 7.071313 5.791033 8.876568 9.109949 7.448584 5.426994 6.671336 6.995851 4.402553 8.042596 5.453064 7.522754 3.612411 2.368645 2.724509 2.363393 1.378942 0.000000 8.236217 9.416334 5.279806 3.744861 4.981200 3.661497 3.757365 4.958602 5.772134 4.323596 3.582470 5.751630 4.731799 4.427478 7.458843 7.777563 6.488704 6.094711 8.866757 8.825798 7.675576 6.464711 9.850984 9.787687 7.872850 6.764296 8.026394 8.329010 5.721480 9.372888 6.746908 8.878781 4.649479 1.402128 2.424859 2.809179 2.452871 1.378443 0.000000 10.010418 11.215740 7.009416 5.032049 6.051767 4.335293 5.270380 5.525178 6.918844 4.618904 3.979936 6.089069 4.513236 5.833347 9.218770 9.477372 8.132341 7.819777 10.509145 10.335430 9.083660 7.938388 11.533088 11.246952 9.117195 8.341157 9.676220 10.068025 7.351153 11.136963 8.182566 10.485062 6.729371 1.093355 2.162498 3.415717 3.910992 3.367630 2.164790 0.000000 9.598483 10.772535 6.809327 5.187550 5.173295 4.434941 5.849349 4.427029 5.823357 3.983190 4.598474 4.590142 3.769114 5.507186 8.601559 9.300538 8.076118 7.223323 10.446783 10.476232 9.350990 8.130950 11.395817 11.451388 9.555686 7.269881 8.645079 9.240319 6.487645 10.323658 6.926217 9.335400 7.164890 2.157635 1.092489 2.159555 3.417053 3.816984 3.412983 2.485713 0.000000 7.718785 8.821605 5.282151 4.561735 3.691982 4.361775 5.341477 3.418409 3.965452 3.786430 5.038972 3.491977 4.112012 4.255853 6.541746 7.724364 6.710514 5.240031 8.997256 9.318937 8.424359 7.139612 9.823809 10.364635 8.895272 4.891909 6.263009 6.981538 4.286593 8.058019 4.488911 6.895255 5.959990 3.415071 2.162480 1.093508 2.160877 3.361963 3.902670 4.315554 2.486863 0.000000 5.857771 6.959539 3.417910 3.572523 3.166069 4.153590 4.000294 3.803510 3.335704 4.252561 4.909654 4.374530 5.065851 3.033248 4.686057 5.945547 5.007231 3.346972 7.289116 7.749346 6.982169 5.661602 8.078270 8.832880 7.611180 3.371094 4.702070 5.239081 2.496813 6.324721 3.324419 5.499302 3.628959 3.912929 3.430260 2.183135 1.096033 2.170049 3.440567 5.006250 4.331564 2.511768 0.000000 8.687033 9.848645 5.766063 4.190900 5.777226 4.160388 3.938083 5.802507 6.607468 5.040203 3.848285 6.663997 5.426159 5.043677 8.034711 8.127940 6.830430 6.724143 9.127004 8.985988 7.805547 6.679477 10.124435 9.894345 7.911267 7.563810 8.763163 8.969668 6.490050 9.977562 7.614269 9.638072 4.804380 2.177515 3.421755 3.902269 3.438586 2.167536 1.093164 2.509591 4.323662 4.995773 4.334984 0.000000 C22H16BIN3O(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 0 459.97036999999983 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,33,22,29,14,2;35,34,36,39,37,38/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(19,20);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,19.2,20.2,22.1;1.3,2.3,3.3,4.3,5.3,6.2/rA:44nC3O1B4C3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHIC3C3C3C3C2C3HHHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;s3;;s34;s35;s36;s37;s34s38;s34;s35;s36;s37;s39;/rC:3.5584,-.6214,.4274;4.7327,-.9335,.42;.65,.1254,.113;-1.3841,1.6074,.5195;-.8866,.0101,2.1301;-2.4505,2.0793,1.2687;-1.1222,2.0297,-.4486;-1.9303,.4358,2.9305;-.2409,-.815,2.4221;-2.7379,1.4818,2.4888;-3.0524,2.8983,.8769;-2.1104,-.0627,3.8827;-3.5831,1.8231,3.0892;-.6288,.5786,.9383;2.4944,-1.6739,.495;3.1507,.8158,.4306;1.8063,1.2133,.3408;1.122,-1.3736,.4299;4.1457,1.7916,.5493;3.7714,3.1257,.5987;2.4077,3.4263,.54;1.4575,2.5086,.4149;5.1897,1.4758,.6053;4.5106,3.9231,.6906;2.0736,4.4687,.5987;.5914,-3.6023,.7094;1.9321,-3.9939,.7412;2.8984,-3.0055,.6391;.1968,-2.3444,.5577;3.9669,-3.2286,.6709;-.2021,-4.3516,.8101;2.1996,-5.0459,.8525;.1646,.1178,-2.1351;-5.3857,.3618,-.3637;-5.2133,-.5221,.7037;-4.0679,-1.3184,.7876;-3.0734,-1.2396,-.1964;-3.3003,-.3543,-1.229;-4.4082,.4546,-1.3646;-6.2866,.9783,-.4246;-5.9826,-.5947,1.4759;-3.9397,-2.0045,1.6294;-2.1485,-1.8229,-.122;-4.5297,1.1374,-2.2096; 0.2205001 0.1205326 0.1120976 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= 1247 1247 1247 1247 1247 MxSgAt= 44 MxSgA2= 44. 1 open 1 1 1 -1409.54516165422 -1409.81999077340 -0.274829119175 -1410.10341563104 -0.283424857645 -1410.10372540316 -0.000309772121 -1410.10377869345 -0.000053290287 -1410.10380656773 -0.000027874279 -1410.10380804099 -0.000001473259 -1410.10380835211 -0.000000311124 -1410.10380844909 -0.000000096974 -1410.10380849350 -0.000000044416 -1410.10380851834 -0.000000024842 -1410.10380853603 -0.000000017682 -1410.10380854335 -0.000000007325 -1410.10380854449 -0.000000001142 -1410.10380854460 -0.000000000107 -1410.10380854 15 0.7617 1.219936103275e+03 -8.792182272100e+03 3.375138649560e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1569606178 LenY= 1567989466 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. 0.7617 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 C O B C C C H C H C H H H N C C C C C C C N H H H C C C N H H H I C C C C C C H H H H H 13 17 11 13 13 13 1 13 1 13 1 1 1 14 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 127 13 13 13 13 13 13 1 1 1 1 1 0.00002 -0.00000 -0.00015 -0.00006 -0.00005 -0.00007 0.00010 0.00007 -0.00000 -0.00006 -0.00001 -0.00001 -0.00000 0.00027 -0.00003 0.00000 0.00066 0.00004 -0.00001 0.00001 0.00001 0.00006 0.00000 -0.00000 0.00000 -0.00001 0.00002 0.00001 0.00230 -0.00000 0.00000 0.00001 0.00003 0.04442 -0.00612 0.04358 0.01198 0.36683 0.01351 0.00283 0.00114 0.00273 0.01023 0.01015 0.01790 0.00016 -0.20886 -0.06580 -0.05954 -0.07817 0.43018 0.08384 -0.00300 -0.07011 -0.05994 -0.02345 -0.01996 0.08803 -0.02822 0.00167 0.74525 0.04443 -0.01277 0.01232 0.01646 0.01816 0.00757 -0.01301 0.00048 -0.01005 0.02005 0.01052 0.74251 -0.01447 0.00359 0.02685 0.03098 49.93377 -6.87463 48.99676 13.47131 412.38671 15.18874 12.65140 5.08693 12.19616 45.71216 45.35813 0.00639 0.00006 -0.07453 -0.02348 -0.02125 -0.02789 0.15350 0.02992 -0.00107 -0.02502 -0.02139 -0.00837 -0.00712 0.03141 -0.01007 0.00060 0.26592 0.01585 -0.00456 0.00439 0.00587 0.00648 0.00270 -0.00464 0.00017 -0.00359 0.00715 0.00375 0.26495 -0.00516 0.00128 0.00958 0.01106 17.81761 -2.45304 17.48326 4.80690 147.14983 5.41972 4.51434 1.81514 4.35189 16.31124 16.18491 0.00597 0.00005 -0.06967 -0.02195 -0.01986 -0.02607 0.14349 0.02797 -0.00100 -0.02339 -0.01999 -0.00782 -0.00666 0.02936 -0.00941 0.00056 0.24859 0.01482 -0.00426 0.00411 0.00549 0.00606 0.00252 -0.00434 0.00016 -0.00335 0.00669 0.00351 0.24768 -0.00483 0.00120 0.00896 0.01034 16.65611 -2.29313 16.34356 4.49355 137.55740 5.06642 4.22005 1.69682 4.06820 15.24794 15.12984 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 0.000770 0.000573 0.002974 -0.000789 -0.000218 -0.002308 0.000281 -0.001190 0.000104 -0.001621 -0.001982 -0.000811 -0.001107 0.002696 0.001019 0.000631 0.001337 0.001651 0.000530 0.000209 0.000384 0.000463 0.000396 0.000228 0.000145 0.000206 0.000460 0.000478 0.003544 0.000407 -0.000135 0.000175 0.018762 0.012157 0.011678 0.008139 -0.025849 0.239386 0.064528 0.006255 0.000548 -0.004662 -0.005301 0.003831 -0.000492 -0.000264 -0.001906 -0.000197 -0.001716 0.000867 0.002477 -0.001087 -0.001230 -0.000679 0.002049 -0.000892 -0.000406 -0.003467 -0.000533 -0.000735 -0.000561 -0.001261 -0.000211 -0.000246 0.000027 -0.000454 -0.000209 -0.000060 0.000134 0.000233 0.000014 -0.000308 -0.001562 -0.000176 0.000608 0.000086 -0.009303 -0.024149 -0.018928 -0.022130 -0.025289 -0.481841 -0.030157 -0.001632 -0.000853 -0.000342 0.003971 0.003935 -0.000278 -0.000309 -0.001068 0.000986 0.001934 0.001441 -0.002758 0.002276 0.001126 0.002300 -0.000066 0.001702 0.001513 0.000771 -0.000487 0.000104 -0.000775 -0.000390 -0.000319 0.000037 -0.000411 -0.000009 -0.000187 -0.000168 -0.000280 -0.000439 -0.000474 -0.000170 -0.001983 -0.000231 -0.000473 -0.000261 -0.009459 0.011992 0.007250 0.013991 0.051138 0.242455 -0.034370 -0.004623 0.000304 0.005004 0.001330 -0.007766 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 -0.000057 -0.000055 0.000719 0.003162 0.000387 0.001323 0.005086 0.000587 -0.000146 0.000121 0.000122 0.000104 -0.000161 0.000925 -0.000410 0.000275 0.001052 -0.000678 0.000274 0.000358 0.000604 0.000992 0.000152 0.000280 0.000502 -0.001183 -0.000656 -0.000476 -0.002785 -0.000314 -0.001048 -0.000478 0.003787 0.014558 -0.025470 0.022757 -0.028325 0.124550 -0.090066 -0.006502 -0.001535 0.000072 -0.009912 -0.015867 0.000503 0.000345 0.001924 0.003512 0.002236 0.001233 0.002146 0.001318 0.001676 0.000338 0.000064 0.000544 -0.000234 0.003072 0.000603 0.000445 0.000951 0.001309 0.000340 0.000241 0.000289 0.000133 0.000182 0.000138 0.000217 0.000665 0.000474 0.000364 0.000754 0.000223 0.000545 0.000227 -0.001724 -0.037475 -0.025945 -0.035886 -0.030075 -0.735979 -0.036953 -0.001291 -0.001115 -0.000466 0.008687 0.007487 -0.000010 0.000102 0.000317 0.004337 0.000380 0.004092 0.003072 0.001101 -0.000236 0.001742 0.002965 0.000213 0.001252 0.000611 -0.000291 0.000116 0.000492 -0.000653 0.000145 0.000098 0.000240 0.000419 0.000046 0.000085 0.000233 -0.000508 -0.000359 -0.000174 -0.000966 -0.000112 -0.000825 -0.000222 -0.000268 0.015594 -0.030170 0.007011 -0.092953 -0.015503 -0.029554 0.000442 -0.001703 -0.007143 -0.014699 -0.008352 0.2215 0.8592 -0.4613 -0.3024 0.5102 0.8051 0.9271 -0.0389 0.3728 -5.0E-4 -5.0E-4 0.001 -0.067 -0.064 0.131 -0.024 -0.023 0.047 -0.022 -0.021 0.044 1 C 13 -0.2968 -0.4585 0.8377 -0.1322 0.8885 0.4395 0.9457 -0.0197 0.3243 -5.0E-4 -2.0E-4 7.0E-4 0.035 0.015 -0.05 0.013 0.005 -0.018 0.012 0.005 -0.017 2 O 17 -0.0677 0.9794 -0.1902 -0.3866 0.15 0.91 0.9198 0.1351 0.3684 -0.002 -0.0018 0.0039 -0.345 -0.314 0.659 -0.123 -0.112 0.235 -0.115 -0.105 0.22 3 B 11 -0.1102 0.7865 -0.6076 0.8611 -0.2298 -0.4536 0.4964 0.5732 0.6519 -0.004 -0.0035 0.0075 -0.536 -0.467 1.003 -0.191 -0.167 0.358 -0.179 -0.156 0.335 4 C 13 -0.4662 0.8642 0.1891 0.7072 0.4925 -0.5073 0.5315 0.1028 0.8408 -0.0018 -0.0016 0.0034 -0.247 -0.208 0.455 -0.088 -0.074 0.162 -0.082 -0.069 0.152 5 C 13 -0.3881 0.729 -0.5638 0.8948 0.1516 -0.42 0.2207 0.6675 0.7112 -0.003 -0.0027 0.0057 -0.403 -0.357 0.76 -0.144 -0.127 0.271 -0.134 -0.119 0.254 6 C 13 0.2337 -0.5463 0.8043 0.7752 -0.3946 -0.4933 0.5869 0.7388 0.3313 -0.0042 -0.0037 0.0079 -2.252 -1.96 4.213 -0.804 -0.699 1.503 -0.751 -0.654 1.405 7 H 1 0.8452 -0.5171 -0.135 0.4296 0.8076 -0.404 0.3179 0.2835 0.9048 -0.0018 -0.0013 0.0031 -0.236 -0.178 0.414 -0.084 -0.063 0.148 -0.079 -0.059 0.138 8 C 13 -0.1094 0.9787 0.1738 0.7977 0.1907 -0.572 0.593 -0.0761 0.8016 -0.0013 -0.0011 0.0024 -0.67 -0.605 1.274 -0.239 -0.216 0.455 -0.223 -0.202 0.425 9 H 1 0.9811 0.1315 -0.1419 -0.1782 0.8995 -0.3989 0.0752 0.4167 0.9059 -0.0017 -0.0015 0.0031 -0.222 -0.198 0.42 -0.079 -0.071 0.15 -0.074 -0.066 0.14 10 C 13 0.1053 -0.5749 0.8114 0.9942 0.0425 -0.0989 0.0223 0.8171 0.576 -0.0022 -0.002 0.0041 -1.152 -1.058 2.21 -0.411 -0.378 0.789 -0.384 -0.353 0.737 11 H 1 0.7375 -0.6684 -0.0965 0.6439 0.739 -0.1982 0.2038 0.0841 0.9754 -0.001 -9.0E-4 0.0018 -0.521 -0.458 0.979 -0.186 -0.163 0.349 -0.174 -0.153 0.326 12 H 1 0.9449 0.3204 -0.0676 -0.316 0.8379 -0.4451 -0.086 0.4419 0.8929 -0.0011 -0.001 0.0022 -0.611 -0.539 1.15 -0.218 -0.192 0.41 -0.204 -0.18 0.384 13 H 1 -0.1186 0.9914 -0.055 -0.5883 -0.0256 0.8082 0.7999 0.1282 0.5863 -0.0036 -0.0015 0.0051 -0.139 -0.057 0.197 -0.05 -0.02 0.07 -0.046 -0.019 0.066 14 N 14 -0.1107 0.6325 0.7666 0.4041 0.7333 -0.5467 0.908 -0.2492 0.3368 -8.0E-4 -5.0E-4 0.0014 -0.109 -0.073 0.182 -0.039 -0.026 0.065 -0.036 -0.024 0.061 15 C 13 -0.1782 0.9832 -0.0395 -0.4811 -0.052 0.8751 0.8584 0.1749 0.4823 -8.0E-4 -1.0E-4 9.0E-4 -0.106 -0.02 0.126 -0.038 -0.007 0.045 -0.035 -0.007 0.042 16 C 13 -0.1413 -0.4558 0.8788 -0.4958 0.8009 0.3357 0.8569 0.3882 0.3392 -0.0012 -0.001 0.0022 -0.159 -0.135 0.294 -0.057 -0.048 0.105 -0.053 -0.045 0.098 17 C 13 -0.01 0.8773 0.4799 -0.501 -0.4197 0.7568 0.8654 -0.2328 0.4438 -0.0016 -9.0E-4 0.0025 -0.216 -0.12 0.336 -0.077 -0.043 0.12 -0.072 -0.04 0.112 18 C 13 -0.2429 -0.2812 0.9284 -0.3751 0.9099 0.1775 0.8946 0.3051 0.3265 -5.0E-4 -3.0E-4 7.0E-4 -0.061 -0.04 0.1 -0.022 -0.014 0.036 -0.02 -0.013 0.033 19 C 13 -0.4996 0.8631 0.0739 -0.3648 -0.287 0.8857 0.7857 0.4156 0.4583 -4.0E-4 -1.0E-4 5.0E-4 -0.06 -0.013 0.072 -0.021 -0.004 0.026 -0.02 -0.004 0.024 20 C 13 -0.0941 -0.3121 0.9454 -0.6316 0.7527 0.1856 0.7695 0.5797 0.268 -5.0E-4 -4.0E-4 9.0E-4 -0.07 -0.056 0.126 -0.025 -0.02 0.045 -0.023 -0.019 0.042 21 C 13 -0.4902 0.8357 -0.2476 -0.3669 0.0599 0.9283 0.7906 0.5459 0.2773 -0.0012 -0.0 0.0012 -0.045 -0.001 0.046 -0.016 -0.0 0.016 -0.015 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2.39655 2.40309 2.40695 2.41799 2.42306 2.42490 2.43266 2.44622 2.44791 2.45144 2.45847 2.46365 2.47496 2.48947 2.49558 2.49915 2.50303 2.51490 2.52158 2.53405 2.54501 2.54719 2.55353 2.55580 2.57887 2.59783 2.60272 2.61380 2.62262 2.63104 2.64238 2.65603 2.66638 2.67440 2.68442 2.68764 2.69296 2.70043 2.71544 2.72572 2.73843 2.74372 2.75203 2.75785 2.76293 2.77069 2.77410 2.77837 2.78293 2.78697 2.79307 2.79557 2.79921 2.80306 2.80578 2.81260 2.82160 2.82565 2.83130 2.83188 2.83709 2.84999 2.85816 2.86092 2.86452 2.87971 2.88483 2.88671 2.89418 2.90119 2.90422 2.91852 2.92182 2.92363 2.92919 2.94243 2.94486 2.95034 2.95692 2.96408 2.97378 2.97625 2.97861 2.98724 2.99242 3.00465 3.01127 3.01281 3.01973 3.02750 3.03197 3.03803 3.04574 3.04732 3.05250 3.05525 3.05660 3.06336 3.06813 3.07938 3.08229 3.08371 3.08474 3.08713 3.09527 3.10787 3.11083 3.11262 3.11962 3.12364 3.13190 3.13634 3.14471 3.14563 3.14865 3.14918 3.15767 3.16098 3.16452 3.16612 3.16788 3.17626 3.18312 3.18586 3.18906 3.19313 3.19975 3.20130 3.20335 3.20848 3.21222 3.21592 3.21762 3.22899 3.23091 3.23212 3.23730 3.24205 3.24437 3.24696 3.25275 3.26109 3.26233 3.26974 3.27129 3.27604 3.27799 3.28123 3.28938 3.29322 3.29467 3.30126 3.30769 3.30930 3.31581 3.31980 3.32298 3.32439 3.32995 3.33791 3.34328 3.35377 3.35574 3.36168 3.36175 3.36478 3.37449 3.37689 3.38489 3.38716 3.39239 3.39691 3.40359 3.40912 3.41360 3.41641 3.42249 3.42434 3.42948 3.43341 3.44013 3.44094 3.44429 3.45018 3.45276 3.46190 3.46287 3.46898 3.47315 3.47899 3.48206 3.48671 3.49871 3.50152 3.50548 3.51020 3.51478 3.51611 3.52130 3.52457 3.52867 3.53263 3.53713 3.53718 3.54369 3.55433 3.55679 3.56792 3.56919 3.57387 3.57986 3.58310 3.58920 3.59290 3.59596 3.60210 3.60565 3.61090 3.61595 3.62473 3.63122 3.63649 3.64327 3.65021 3.65577 3.66211 3.66890 3.67445 3.68698 3.69357 3.69595 3.70413 3.70764 3.71226 3.71941 3.72815 3.73056 3.73698 3.74100 3.74355 3.75364 3.76349 3.76509 3.77505 3.78870 3.80307 3.81154 3.81403 3.81797 3.82280 3.82671 3.83638 3.84055 3.84270 3.84852 3.85040 3.85628 3.86006 3.86170 3.86661 3.88807 3.89381 3.89550 3.90231 3.90800 3.91011 3.91692 3.91798 3.92050 3.92384 3.92975 3.93288 3.93630 3.93681 3.94215 3.94899 3.95108 3.95463 3.96255 3.97238 3.98420 3.98781 3.99675 4.00054 4.01518 4.01891 4.02161 4.02968 4.03547 4.03973 4.05182 4.06000 4.07544 4.08156 4.08593 4.09679 4.10249 4.10808 4.11340 4.11497 4.12168 4.14122 4.14623 4.15945 4.16377 4.17136 4.17830 4.18482 4.19174 4.19469 4.20037 4.20594 4.20614 4.21543 4.22410 4.23227 4.23654 4.25062 4.25831 4.26248 4.26646 4.27243 4.27772 4.28702 4.29665 4.30086 4.30751 4.32129 4.32276 4.32618 4.33222 4.33744 4.35750 4.36105 4.36821 4.37152 4.37554 4.37869 4.38747 4.38847 4.39277 4.39886 4.41372 4.41397 4.41958 4.42444 4.42951 4.43902 4.44071 4.45268 4.45629 4.46110 4.47832 4.48033 4.48420 4.49165 4.49897 4.50815 4.51322 4.52478 4.52963 4.53993 4.55237 4.55744 4.56176 4.56839 4.58499 4.59027 4.60664 4.61268 4.63000 4.63298 4.63990 4.64486 4.66250 4.67480 4.68335 4.69312 4.69892 4.70045 4.70396 4.71847 4.72727 4.73509 4.74013 4.74491 4.75836 4.77610 4.78746 4.78891 4.79459 4.79816 4.80539 4.81107 4.82394 4.82788 4.83847 4.85314 4.85626 4.86347 4.88228 4.88477 4.89368 4.91753 4.92000 4.92649 4.93642 4.96613 4.97063 4.98128 4.98682 5.00431 5.00906 5.01602 5.02246 5.03170 5.05202 5.06971 5.07639 5.08082 5.08818 5.09994 5.10815 5.11095 5.12214 5.12976 5.14314 5.17000 5.18056 5.19127 5.19714 5.21252 5.23061 5.23844 5.24132 5.24539 5.25147 5.26437 5.27127 5.27897 5.28019 5.29551 5.30394 5.30643 5.32470 5.33388 5.33803 5.34578 5.35684 5.37050 5.37481 5.38044 5.39864 5.40229 5.40832 5.41066 5.42047 5.42375 5.43387 5.44787 5.45466 5.45807 5.46349 5.47691 5.49062 5.49933 5.50838 5.52003 5.52709 5.55659 5.56913 5.59139 5.59897 5.63520 5.64582 5.67238 5.68008 5.69322 5.71202 5.73084 5.74982 5.75665 5.76300 5.77642 5.78157 5.81189 5.89280 5.90611 5.91006 5.96375 5.98177 6.01415 6.02280 6.03596 6.05754 6.07109 6.07780 6.08326 6.11814 6.15154 6.17797 6.19473 6.22553 6.23245 6.27534 6.29559 6.49849 6.53407 6.57217 6.66353 6.70728 6.79316 6.81770 6.92938 6.97484 7.23599 7.31534 15.49691 22.69651 22.96989 22.98521 23.01946 23.13113 23.18320 23.21280 23.22616 23.24667 23.26103 23.27859 23.28730 23.30814 23.31100 23.35983 23.44257 23.55098 23.62146 23.76389 23.85595 23.89575 23.98420 32.86699 32.93030 33.08145 34.95987 34.97267 35.15461 43.15026 44.16938 119.82218 2-A. -4.4246 1.8635 6.1609 7.8107 -177.2836 -161.5900 -176.7435 -4.6178 -8.7867 -2.6183 -5.4112 10.2824 -4.8711 -4.6178 -8.7867 -2.6183 -85.9685 -11.9743 -65.2917 37.2330 87.2071 2.8536 -33.0878 2.5989 -14.5629 7.7475 -8691.3855 -3214.6095 -1973.7748 -5.4489 -171.2553 -51.0836 -51.3258 -130.2748 -26.9765 -1855.6193 -1716.4636 -991.2384 -10.4010 5.1964 -44.0019 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 BPR 2024-07-13T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1410.1038085 S2=0.76166 S2-1=0. 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