Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 2-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 41 41 69 70 367 (5D, 7F) def2SVP 117 117 C1[X(C12H23BNO4)] C1[X(C12H23BNO4)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 232.94369999999998 0 2 AuxInfo=1/0/N:2,3,15,14,1,4,13,23,22;34,35,26,28,29,30,32,31,33;25/E:(1,2)(5,6);(1,2)(4,5)(6,7)(8,9);/CRV:9.4;3.3,4.3,5.3,6.1,7.1;/rA:41nCCCCHHHHHHHHCCCHHHHHHN4BHH0C3HC3C3O1OO1OCCHHHHHH/rB:s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s4;;;s13s14;s13;s13;s14;s14;s15;s15;s1s4s13;s14s22;s23;;;s26;s26;s26;s28;s28;s29;s29;s31;s33;s34;s34;s34;s35;s35;s35;/rC:-3.8327,-1.2254,.6079;-3.0453,-2.3338,-.0955;-2.2436,-1.6068,-1.201;-2.7136,-.1575,-1.1222;-4.8469,-1.1261,.184;-3.9121,-1.3487,1.6949;-2.3649,-2.8263,.6109;-3.7236,-3.0993,-.4968;-1.1684,-1.6537,-.9832;-2.4122,-2.0255,-2.2025;-1.9477,.5758,-1.401;-3.618,.0038,-1.7367;-3.8693,1.2583,.5621;-1.8177,1.7397,1.7361;-2.861,2.3718,.8036;-4.4533,1.0836,1.4788;-4.5745,1.4357,-.2673;-2.1702,1.8176,2.7842;-.8625,2.2876,1.6982;-3.3638,3.2631,1.2115;-2.4032,2.6735,-.1534;-3.0817,.0215,.3112;-1.7311,.2118,1.2393;-1.7545,-.5252,2.1606;-.0464,-.023,.1909;1.4522,-.2452,-.8195;1.1495,-.5239,-1.8344;2.1376,1.0937,-.8888;2.2992,-1.3391,-.2284;1.9271,1.9331,-1.7205;2.986,1.2784,.1389;2.9938,-2.0924,-.8547;2.2066,-1.3878,1.113;3.6404,2.5347,.1901;3.0412,-2.3328,1.7602;4.299,2.5028,1.0653;4.2294,2.7071,-.7218;2.911,3.3517,.2918;2.8262,-2.2496,2.8321;2.8293,-3.3522,1.4077;4.101,-2.1099,1.5698; /usr/local/CompChem/Gaussian/g16/g16 Output=9N_2COOMe_TS_2.log chk=9N_2COOMe_TS_2.chk Mem=24000MB NProc=16 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=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=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=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 1/5=1,11=1,18=20,26=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 12 12 12 12 1 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 14 11 1 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 2 3 1 1 0 1 0 0 0 0 0 0 0 0 1 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 13 13 13 13 14 14 14 14 15 15 22 23 23 25 26 26 26 28 28 29 29 31 33 34 34 34 35 35 35 2 5 6 22 3 7 8 4 9 10 11 12 22 15 16 17 22 15 18 19 23 20 21 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.5308 1.1037 1.0969 1.4855 1.5471 1.0975 1.0988 1.5256 1.0981 1.0986 1.0964 1.1053 1.4907 1.5215 1.1009 1.103 1.4876 1.5355 1.1085 1.1018 1.609 1.1016 1.1029 1.6498 1.18 1.9982 1.8209 1.0952 1.5057 1.5045 1.2003 1.3454 1.2008 1.3455 1.4174 1.4172 1.0958 1.0992 1.0999 1.0965 1.0992 1.0996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 5 5 6 1 1 1 3 3 7 2 2 2 4 4 9 3 3 3 11 11 12 15 15 15 16 16 17 15 15 15 18 18 19 13 13 13 14 14 20 1 1 1 4 4 13 14 14 14 22 22 24 25 25 25 27 27 28 26 26 30 26 26 32 28 29 31 31 31 36 36 37 33 33 33 39 39 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 28 28 28 29 29 29 31 33 34 34 34 34 34 34 35 35 35 35 35 35 5 6 22 6 22 22 3 7 8 7 8 8 4 9 10 9 10 10 11 12 22 12 22 22 16 17 22 17 22 22 18 19 23 19 23 23 14 20 21 20 21 21 4 13 23 13 23 23 22 24 25 24 25 25 27 28 29 28 29 29 30 31 31 32 33 33 34 35 36 37 38 37 38 38 39 40 41 40 41 41 111.1771 114.2776 104.8293 108.9193 108.2013 109.2069 104.7489 110.3698 110.7808 110.4615 112.7238 107.7707 104.4739 110.2207 113.1286 109.3885 111.2154 108.3493 114.0206 111.2284 103.874 109.4287 109.6713 108.3608 109.6018 115.1707 106.5226 108.2118 106.819 110.2076 109.2139 111.3139 103.8884 105.8596 112.071 114.5165 104.2059 110.3918 109.7225 114.7322 110.9459 106.8259 102.4805 113.3584 113.4707 113.1265 110.6503 104.0453 103.8363 110.5464 108.6003 110.5463 112.4261 110.6709 108.5304 106.9581 109.5172 108.023 109.5536 114.0982 125.0263 111.9625 122.9446 125.231 112.2843 122.4834 116.1307 116.0311 106.2942 110.8807 110.8292 110.1824 110.2658 108.3921 106.2815 111.0043 110.6935 110.249 110.0515 108.5568 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 23 23 25 25 26 26 3 3 -1 -2 178.1616 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.9496 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 5 5 5 6 6 6 22 22 22 2 2 2 5 5 5 6 6 6 1 1 1 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 16 16 16 17 17 17 22 22 22 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 23 23 23 15 15 15 18 18 18 19 19 19 1 1 1 4 4 4 13 13 13 14 14 14 22 22 22 24 24 24 25 25 27 27 29 29 25 25 27 27 28 28 26 30 26 32 28 28 28 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 28 28 29 29 31 31 31 33 33 33 2 2 2 2 2 2 2 2 2 22 22 22 22 22 22 22 22 22 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 22 22 22 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 29 31 31 33 33 34 34 34 35 35 35 3 7 8 3 7 8 3 7 8 4 13 23 4 13 23 4 13 23 4 9 10 4 9 10 4 9 10 11 12 22 11 12 22 11 12 22 1 13 23 1 13 23 1 13 23 14 20 21 14 20 21 14 20 21 1 4 23 1 4 23 1 4 23 13 20 21 13 20 21 13 20 21 22 24 25 22 24 25 22 24 25 14 24 25 14 24 25 14 24 25 27 28 29 27 28 29 27 28 29 30 31 30 31 30 31 32 33 32 33 32 33 34 34 35 35 36 37 38 39 40 41 94.2899 -146.8057 -27.523 -141.917 -23.0126 96.2701 -22.3955 96.5088 -144.2084 41.1128 163.3734 -78.2202 -77.6012 44.6594 163.0658 163.9756 -73.7638 44.6426 -4.3545 113.0618 -125.4627 -123.1969 -5.7806 115.6949 116.1767 -126.407 -4.9315 148.7693 -86.9121 29.4491 30.7823 155.1009 -88.5379 -88.8619 35.4567 151.8178 -43.8885 -166.3064 77.3998 -166.1363 71.4458 -44.848 74.4675 -47.9504 -164.2441 71.2939 -52.3847 -169.8575 -166.4355 69.886 -47.5869 -43.9214 -167.5999 74.9272 156.1288 -87.7407 32.401 39.0486 155.179 -84.6792 -78.2853 37.8451 157.9869 -84.3586 36.4611 157.6304 159.1141 -80.0663 41.103 35.3823 156.2019 -82.6288 -15.6051 -134.1809 104.2253 102.1744 -16.4013 -137.9952 -137.2259 104.1983 -17.3955 -133.4873 -14.9114 109.3178 111.967 -129.4571 -5.2279 -9.8324 108.7434 -127.0273 -117.4181 -1.4563 123.3059 -3.4319 112.5299 -122.708 120.4414 -123.5967 1.1654 -89.081 88.0163 27.5737 -155.329 149.6528 -33.2499 147.4774 -32.9188 28.5494 -151.8468 -92.6851 86.9187 -177.5591 -0.3916 -175.9738 3.6426 -178.8184 -59.0679 61.3592 -179.0413 -59.1495 61.4768 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 385 A 367 A 611 385 1380.5848409455 41 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 37 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01989 0.00079 0.00162 0.00213 0.00274 0.00286 0.00359 0.00472 0.00807 0.00861 0.01425 0.01585 0.01727 0.01889 0.01977 0.02028 0.02146 0.02790 0.02960 0.03062 0.03429 0.03598 0.03744 0.03839 0.03873 0.03953 0.04040 0.04085 0.04165 0.04219 0.04279 0.04549 0.04974 0.05122 0.05177 0.05203 0.05357 0.05550 0.05789 0.05907 0.06180 0.06275 0.06525 0.06754 0.06996 0.07127 0.07329 0.07991 0.08212 0.08215 0.08237 0.08398 0.08442 0.08451 0.09129 0.09812 0.09964 0.10181 0.10594 0.11336 0.12990 0.13254 0.13410 0.17622 0.18835 0.18912 0.18918 0.18978 0.19606 0.20220 0.21759 0.22120 0.23420 0.23764 0.24669 0.24853 0.25358 0.25599 0.25757 0.26321 0.26442 0.27020 0.27615 0.28805 0.30173 0.30704 0.32377 0.32493 0.33186 0.33523 0.33676 0.33765 0.34094 0.34206 0.34302 0.34398 0.34469 0.34487 0.34570 0.34595 0.34741 0.34930 0.35096 0.35147 0.35271 0.35297 0.35468 0.35772 0.36096 0.38651 0.39528 0.40219 0.42830 0.48004 0.48599 0.94513 0.95618 3.129060781e-09 0.00000000e+00 Linear search 1 2 0.00010904 0.00000001 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 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 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0.00002 0.00002 -0.00003 -0.00009 -0.00003 -0.00004 -0.00009 -0.00003 -0.00004 -0.00010 -0.00004 0.00002 0.00006 0.00002 0.00002 0.00006 0.00003 0.00003 0.00007 0.00004 0.00002 0.00003 -0.00001 0.00002 0.00004 0.00000 0.00003 0.00005 0.00001 0.00014 0.00015 0.00022 0.00023 0.00011 0.00012 0.00010 0.00010 0.00001 0.00000 0.00013 0.00012 -0.00001 -0.00000 0.00001 0.00000 0.00013 0.00013 0.00013 -0.00019 -0.00020 -0.00020 2.88930 2.08449 2.07341 2.80937 2.92439 2.07450 2.07565 2.88528 2.07434 2.07520 2.07533 2.08475 2.82776 2.87371 2.08088 2.08158 2.82063 2.90122 2.08822 2.08184 3.03541 2.08085 2.08117 3.10076 2.29768 2.89742 2.52894 2.06763 2.78253 2.79724 2.30144 2.52579 2.28279 2.53592 2.67251 2.67024 2.07096 2.07767 2.08017 2.07135 2.07888 2.07888 1.94261 1.99581 1.82743 1.89936 1.88280 1.91173 1.82678 1.92512 1.93456 1.92972 1.96985 1.87833 1.82869 1.92683 1.97100 1.92997 1.93334 1.87483 2.01085 1.93325 1.81461 1.89675 1.92945 1.87357 1.91767 2.01085 1.85928 1.88960 1.86453 1.91667 1.92074 1.96404 1.81178 1.85493 1.94351 1.97066 1.81270 1.92765 1.91496 1.99916 1.93210 1.87661 1.78699 1.97508 1.96516 1.97018 1.95871 1.81365 1.81699 2.16434 1.80358 1.95383 1.89303 1.81472 1.79424 1.77839 1.81876 1.93168 1.93566 2.15670 2.13845 2.01348 2.13054 2.17418 1.96399 2.14130 2.03114 2.02794 1.85346 1.94156 1.93315 1.92475 1.91744 1.89356 1.85539 1.93817 1.93857 1.92130 1.92083 1.88982 3.34379 3.04896 1.60161 -2.60559 -0.52707 -2.52042 -0.44444 1.63408 -0.42809 1.64789 -2.55677 0.73281 2.85867 -1.37419 -1.33784 0.78802 2.83834 2.88051 -1.27682 0.77351 -0.03332 2.04491 -2.13911 -2.10619 -0.02796 2.07120 2.07208 -2.13288 -0.03371 2.59291 -1.52862 0.47886 0.51679 2.67844 -1.59726 -1.55970 0.60195 2.60943 -0.75204 -2.88124 1.35942 -2.91970 1.23428 -0.80825 1.29731 -0.83190 -2.87442 1.24361 -0.90786 -2.97357 -2.90002 1.23169 -0.83402 -0.76992 -2.92139 1.29609 2.69919 -1.56445 0.56205 0.65012 2.66966 -1.48702 -1.39538 0.62417 2.75067 -1.45329 0.65062 2.77574 2.76473 -1.41455 0.71058 0.62829 2.73220 -1.42586 -0.28599 -2.54404 1.69104 1.77995 -0.47810 -2.52620 -2.41805 1.60709 -0.44101 -2.30430 0.07464 2.06684 1.97348 -1.93076 0.06143 -0.16063 2.21831 -2.07268 -2.58375 -0.57679 1.64047 -0.68897 1.31798 -2.74794 1.44956 -2.82667 -0.60941 -1.17712 1.92459 0.72103 -2.46044 3.07878 -0.10269 1.93409 -1.11692 0.01489 -3.03612 -2.34135 0.89083 -3.05061 0.05130 3.10030 0.04733 -3.09957 -1.00501 1.10250 3.13325 -1.06026 1.04390 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.000675 0.000109 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.122460e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 2 3 3 3 4 4 4 13 13 13 13 14 14 14 14 15 15 22 23 23 25 26 26 26 28 28 29 29 31 33 34 34 34 35 35 35 2 5 6 22 3 7 8 4 9 10 11 12 22 15 16 17 22 15 18 19 23 20 21 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.5289 1.1031 1.0972 1.4867 1.5475 1.0978 1.0984 1.5268 1.0977 1.0981 1.0982 1.1032 1.4964 1.5207 1.1012 1.1015 1.4926 1.5353 1.105 1.1017 1.6063 1.1011 1.1013 1.6409 1.2159 1.5331 1.3384 1.0941 1.4724 1.4802 1.2179 1.3366 1.208 1.342 1.4142 1.413 1.0959 1.0995 1.1008 1.0961 1.1001 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 6 1 1 1 3 3 7 2 2 2 4 4 9 3 3 3 11 11 12 15 15 15 16 16 17 15 15 15 18 18 19 13 13 13 14 14 20 1 1 1 4 4 13 14 14 14 22 22 24 25 25 25 27 27 28 26 26 30 26 26 32 28 29 31 31 31 36 36 37 33 33 33 39 39 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 28 28 28 29 29 29 31 33 34 34 34 34 34 34 35 35 35 35 35 35 5 6 22 6 22 22 3 7 8 7 8 8 4 9 10 9 10 10 11 12 22 12 22 22 16 17 22 17 22 22 18 19 23 19 23 23 14 20 21 20 21 21 4 13 23 13 23 23 22 24 25 24 25 25 27 28 29 28 29 29 30 31 31 32 33 33 34 35 36 37 38 37 38 38 39 40 41 40 41 41 111.3033 114.3511 104.7044 108.825 107.8765 109.5337 104.667 110.3013 110.8417 110.5648 112.8641 107.6204 104.7766 110.3993 112.9301 110.5787 110.7725 107.4196 115.2132 110.7671 103.9694 108.6755 110.5496 107.3474 109.8741 115.2135 106.5291 108.2661 106.8296 109.817 110.0503 112.5308 103.8076 106.2799 111.3552 112.9098 103.8604 110.4461 109.7188 114.5432 110.7017 107.5215 102.3869 113.1635 112.5953 112.8832 112.2269 103.914 104.106 124.0071 103.3382 111.9443 108.4622 103.9785 102.7984 101.8933 104.2054 110.6789 110.906 123.5722 122.5252 115.3633 122.0705 124.5708 112.5292 122.6874 116.3756 116.1925 106.1953 111.2431 110.7614 110.2797 109.8614 108.4929 106.306 111.049 111.0718 110.0824 110.0551 108.2786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 23 25 26 3 -1 191.5822 -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 5 5 5 6 6 6 22 22 22 2 2 2 5 5 5 6 6 6 1 1 1 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 16 16 16 17 17 17 22 22 22 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 23 23 23 15 15 15 18 18 18 19 19 19 1 1 1 4 4 4 13 13 13 14 14 14 22 22 22 24 24 24 25 25 27 27 29 29 25 25 27 27 28 28 26 30 26 32 28 28 28 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 28 28 29 29 31 31 31 33 33 2 2 2 2 2 2 2 2 2 22 22 22 22 22 22 22 22 22 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 22 22 22 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 29 31 31 33 33 34 34 34 35 35 3 7 8 3 7 8 3 7 8 4 13 23 4 13 23 4 13 23 4 9 10 4 9 10 4 9 10 11 12 22 11 12 22 11 12 22 1 13 23 1 13 23 1 13 23 14 20 21 14 20 21 14 20 21 1 4 23 1 4 23 1 4 23 13 20 21 13 20 21 13 20 21 22 24 25 22 24 25 22 24 25 14 24 25 14 24 25 14 24 25 27 28 29 27 28 29 27 28 29 30 31 30 31 30 31 32 33 32 33 32 33 34 34 35 35 36 37 38 39 40 91.7669 -149.288 -30.1976 -144.4084 -25.4633 93.6271 -24.5266 94.4185 -146.4911 41.9867 163.7893 -78.7365 -76.6533 45.1493 162.6236 165.0405 -73.1569 44.3173 -1.9106 117.163 -122.564 -120.6775 -1.6039 118.6691 118.7197 -122.2067 -1.9337 148.5645 -87.5823 27.4376 29.6118 153.4651 -91.515 -89.3625 34.4908 149.5107 -43.0888 -165.0828 77.8887 -167.2868 70.7192 -46.3093 74.3301 -47.6638 -164.6924 71.2534 -52.0169 -170.3727 -166.1594 70.5703 -47.7855 -44.1132 -167.3835 74.2607 154.6526 -89.6364 32.2045 37.2499 152.9609 -85.1982 -79.9483 35.7627 157.6036 -83.2691 37.2757 159.0366 158.4055 -81.0498 40.7111 35.9975 156.5422 -81.6969 -16.3845 -145.7578 96.8913 101.9857 -27.3876 -144.7385 -138.5413 92.0854 -25.2655 -132.0275 4.2733 118.4196 113.0711 -110.6281 3.5182 -9.2051 127.0957 -118.7579 -148.0387 -33.0495 93.9923 -39.4765 75.5126 -157.4456 83.0517 -161.9592 -34.9174 -67.4522 110.2623 41.2994 -140.9862 176.3946 -5.891 110.809 -64.0006 0.8524 -173.9571 -134.1567 51.0337 -174.7866 2.9392 177.6336 2.7115 -177.5997 -57.5903 63.161 179.5326 -60.7369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0312144182 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.94369999999998 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0.5382973 0.2982651 0.2515203 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 385 385 385 385 385 MxSgAt= 41 MxSgA2= 41. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 385 385 385 385 385 MxSgAt= 41 MxSgA2= 41. 1 0.7752 Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12401 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 4.14D-14 1.00D-09 XBig12= 2.23D-01 7.25D-02. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 4.14D-14 1.00D-09 XBig12= 1.55D-02 2.19D-02. 120 vectors produced by pass 2 Test12= 4.14D-14 1.00D-09 XBig12= 5.69D-04 4.76D-03. 120 vectors produced by pass 3 Test12= 4.14D-14 1.00D-09 XBig12= 1.01D-05 5.89D-04. 120 vectors produced by pass 4 Test12= 4.14D-14 1.00D-09 XBig12= 1.38D-07 4.62D-05. 120 vectors produced by pass 5 Test12= 4.14D-14 1.00D-09 XBig12= 1.24D-09 2.97D-06. 120 vectors produced by pass 6 Test12= 4.14D-14 1.00D-09 XBig12= 1.05D-11 2.32D-07. 55 vectors produced by pass 7 Test12= 4.14D-14 1.00D-09 XBig12= 8.79D-14 2.38D-08. 4 vectors produced by pass 8 Test12= 4.14D-14 1.00D-09 XBig12= 8.01D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 899 with 126 vectors. 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-0.000000000485 -850.722496641449 -0.000000000033 -850.722496641484 -0.000000000035 -850.722496641482 0.000000000002 -850.722496641 10 0.7562 8.420718647300e+02 -4.925885184328e+03 1.760583965108e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145420156 LenY= 3145271490 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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2.23496 2.24615 2.26445 2.27283 2.28481 2.30660 2.31525 2.34913 2.36140 2.37134 2.40176 2.40741 2.41372 2.42372 2.42608 2.45849 2.46657 2.47656 2.49081 2.49337 2.50653 2.52093 2.53534 2.56189 2.57651 2.59643 2.62867 2.63754 2.65338 2.66624 2.71819 2.72786 2.73888 2.74738 2.75516 2.75632 2.76069 2.76390 2.77129 2.79801 2.81937 2.83149 2.83808 2.84387 2.87715 2.90098 2.90388 2.90802 2.93329 2.95683 2.96751 2.98617 2.99489 3.00526 3.01878 3.03056 3.03519 3.04983 3.07411 3.08801 3.09401 3.09681 3.10686 3.11881 3.13672 3.14187 3.16129 3.17650 3.20611 3.22501 3.26113 3.28439 3.31244 3.33936 3.34426 3.55265 3.57080 3.71347 3.75776 3.78545 3.79648 2-A. -1.85036260e+00 8.15097634e-01 6.09336598e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7032 2.0718 1.5488 5.3676 -90.7115 -112.4346 -111.1837 7.8367 5.4761 -0.4882 14.0651 -7.6580 -6.4071 7.8367 5.4761 -0.4882 -1.4745 36.4183 -4.6552 4.4645 16.1874 14.2105 7.9899 -6.4829 16.1791 -21.8130 -3419.6212 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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232.94369999999998 AuxInfo=1/0/N:2,3,15,14,1,4,13,23,22;34,35,26,28,29,30,32,31,33/E:(1,2)(5,6);(1,2)(4,5)(6,7)(8,9)/CRV:9.4;4.3,5.3,6.1,7.1/rA:41nCCCCHHHHHHHHCCCHHHHHHN4BHHCHC3C3O1OO1OCCHHHHHH/rB:s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s4;;;s13s14;s13;s13;s14;s14;s15;s15;s1s4s13;s14s22;s23;;s25;s26;s26;s26;s28;s28;s29;s29;s31;s33;s34;s34;s34;s35;s35;s35;/rC:-3.7126,-.9984,.4102;-3.3186,-2.1643,-.4971;-2.4138,-1.5295,-1.5802;-2.3929,-.0399,-1.2461;-4.6581,-.5358,.0803;-3.7983,-1.2605,1.4721;-2.7642,-2.9206,.0737;-4.2092,-2.6513,-.9167;-1.4015,-1.9508,-1.5282;-2.7866,-1.6948,-2.5998;-1.4629,.4844,-1.5036;-3.2373,.4811,-1.7286;-2.9976,1.3628,.7213;-.8935,.9989,1.8298;-1.695,2.0657,1.0703;-3.6016,1.2207,1.631;-3.62,1.8742,-.03;-1.1995,.9797,2.8914;.1894,1.201,1.8241;-1.895,2.9831,1.6454;-1.1729,2.3606,.1466;-2.628,.0023,.2311;-1.2778,-.3716,1.0853;-1.3782,-1.4454,1.6467;-.1209,-.5754,.1002;1.0226,-.5486,-.5946;.746,-1.0343,-1.5353;1.2223,.8964,-.7947;1.944,-1.4015,.1893;.4874,1.5681,-1.4961;2.2401,1.4333,-.1147;2.3498,-2.4816,-.1685;2.2025,-.8967,1.4056;2.3818,2.8378,-.2008;3.0343,-1.6763,2.2405;3.28,3.0902,.3742;2.4938,3.1636,-1.2449;1.5061,3.3456,.2314;3.1435,-1.1156,3.176;2.5836,-2.6598,2.4399;4.0201,-1.8357,1.7789; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 117 C1[X(C12H23BNO4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.94369999999998 AuxInfo=1/0/N:2,3,15,14,1,4,13,23,22;34,35,26,28,29,30,32,31,33/E:(1,2)(5,6);(1,2)(4,5)(6,7)(8,9)/CRV:9.4;4.3,5.3,6.1,7.1/rA:41nCCCCHHHHHHHHCCCHHHHHHN4BHHCHC3C3O1OO1OCCHHHHHH/rB:s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s4;;;s13s14;s13;s13;s14;s14;s15;s15;s1s4s13;s14s22;s23;;s25;s26;s26;s26;s28;s28;s29;s29;s31;s33;s34;s34;s34;s35;s35;s35;/rC:-3.7126,-.9984,.4102;-3.3186,-2.1643,-.4971;-2.4138,-1.5295,-1.5802;-2.3929,-.0399,-1.2461;-4.6581,-.5358,.0803;-3.7983,-1.2605,1.4721;-2.7642,-2.9206,.0737;-4.2092,-2.6513,-.9167;-1.4015,-1.9508,-1.5282;-2.7866,-1.6948,-2.5998;-1.4629,.4844,-1.5036;-3.2373,.4811,-1.7286;-2.9976,1.3628,.7213;-.8935,.9989,1.8298;-1.695,2.0657,1.0703;-3.6016,1.2207,1.631;-3.62,1.8742,-.03;-1.1995,.9797,2.8914;.1894,1.201,1.8241;-1.895,2.9831,1.6454;-1.1728,2.3606,.1466;-2.628,.0023,.2311;-1.2778,-.3716,1.0853;-1.3782,-1.4454,1.6467;-.1209,-.5754,.1002;1.0226,-.5486,-.5946;.746,-1.0343,-1.5353;1.2223,.8964,-.7947;1.9441,-1.4015,.1893;.4874,1.5681,-1.4961;2.2401,1.4333,-.1147;2.3498,-2.4816,-.1685;2.2025,-.8967,1.4056;2.3818,2.8378,-.2008;3.0343,-1.6763,2.2405;3.28,3.0902,.3742;2.4938,3.1636,-1.2449;1.5061,3.3456,.2314;3.1435,-1.1156,3.176;2.5836,-2.6598,2.4399;4.0201,-1.8357,1.7789; 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 12 12 12 12 1 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 14 11 1 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 2 3 1 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "9N_2COOMe_TS_2.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 2 3 3 3 4 4 4 13 13 13 13 14 14 14 14 15 15 22 23 23 25 26 26 26 28 28 29 29 31 33 34 34 34 35 35 35 2 5 6 22 3 7 8 4 9 10 11 12 22 15 16 17 22 15 18 19 23 20 21 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.5289 1.1031 1.0972 1.4867 1.5475 1.0978 1.0984 1.5268 1.0977 1.0981 1.0982 1.1032 1.4964 1.5207 1.1012 1.1015 1.4926 1.5353 1.105 1.1017 1.6063 1.1011 1.1013 1.6409 1.2159 1.5331 1.3384 1.0941 1.4724 1.4802 1.2179 1.3366 1.208 1.342 1.4142 1.413 1.0959 1.0995 1.1008 1.0961 1.1001 1.1001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 5 5 6 1 1 1 3 3 7 2 2 2 4 4 9 3 3 3 11 11 12 15 15 15 16 16 17 15 15 15 18 18 19 13 13 13 14 14 20 1 1 1 4 4 13 14 14 14 22 22 24 25 25 25 27 27 28 26 26 30 26 26 32 28 29 31 31 31 36 36 37 33 33 33 39 39 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 28 28 28 29 29 29 31 33 34 34 34 34 34 34 35 35 35 35 35 35 5 6 22 6 22 22 3 7 8 7 8 8 4 9 10 9 10 10 11 12 22 12 22 22 16 17 22 17 22 22 18 19 23 19 23 23 14 20 21 20 21 21 4 13 23 13 23 23 22 24 25 24 25 25 27 28 29 28 29 29 30 31 31 32 33 33 34 35 36 37 38 37 38 38 39 40 41 40 41 41 111.3033 114.3511 104.7044 108.825 107.8765 109.5337 104.667 110.3013 110.8417 110.5648 112.8641 107.6204 104.7766 110.3993 112.9301 110.5787 110.7725 107.4196 115.2132 110.7671 103.9694 108.6755 110.5496 107.3474 109.8741 115.2135 106.5291 108.2661 106.8296 109.817 110.0503 112.5308 103.8076 106.2799 111.3552 112.9098 103.8604 110.4461 109.7188 114.5432 110.7017 107.5215 102.3869 113.1635 112.5953 112.8832 112.2269 103.914 104.106 124.0071 103.3382 111.9443 108.4622 103.9785 102.7984 101.8933 104.2054 110.6789 110.906 123.5722 122.5252 115.3633 122.0705 124.5708 112.5292 122.6874 116.3756 116.1925 106.1953 111.2431 110.7614 110.2797 109.8614 108.4929 106.306 111.049 111.0718 110.0824 110.0551 108.2786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 23 23 25 25 26 26 3 3 -1 -2 191.5822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.6889 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 5 5 5 6 6 6 22 22 22 2 2 2 5 5 5 6 6 6 1 1 1 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 16 16 16 17 17 17 22 22 22 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 23 23 23 15 15 15 18 18 18 19 19 19 1 1 1 4 4 4 13 13 13 14 14 14 22 22 22 24 24 24 25 25 27 27 29 29 25 25 27 27 28 28 26 30 26 32 28 28 28 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 28 28 29 29 31 31 31 33 33 33 2 2 2 2 2 2 2 2 2 22 22 22 22 22 22 22 22 22 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 22 22 22 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 29 31 31 33 33 34 34 34 35 35 35 3 7 8 3 7 8 3 7 8 4 13 23 4 13 23 4 13 23 4 9 10 4 9 10 4 9 10 11 12 22 11 12 22 11 12 22 1 13 23 1 13 23 1 13 23 14 20 21 14 20 21 14 20 21 1 4 23 1 4 23 1 4 23 13 20 21 13 20 21 13 20 21 22 24 25 22 24 25 22 24 25 14 24 25 14 24 25 14 24 25 27 28 29 27 28 29 27 28 29 30 31 30 31 30 31 32 33 32 33 32 33 34 34 35 35 36 37 38 39 40 41 91.7669 -149.288 -30.1976 -144.4084 -25.4633 93.6271 -24.5266 94.4185 -146.4911 41.9867 163.7893 -78.7365 -76.6533 45.1493 162.6236 165.0405 -73.1569 44.3173 -1.9106 117.163 -122.564 -120.6775 -1.6039 118.6691 118.7197 -122.2067 -1.9337 148.5645 -87.5823 27.4376 29.6118 153.4651 -91.515 -89.3625 34.4908 149.5107 -43.0888 -165.0828 77.8887 -167.2868 70.7192 -46.3093 74.3301 -47.6638 -164.6924 71.2534 -52.0169 -170.3727 -166.1594 70.5703 -47.7855 -44.1132 -167.3835 74.2607 154.6526 -89.6364 32.2045 37.2499 152.9609 -85.1982 -79.9483 35.7627 157.6036 -83.2691 37.2757 159.0366 158.4055 -81.0498 40.7111 35.9975 156.5422 -81.6969 -16.3845 -145.7578 96.8913 101.9857 -27.3876 -144.7385 -138.5413 92.0854 -25.2655 -132.0275 4.2733 118.4196 113.0711 -110.6281 3.5182 -9.2051 127.0957 -118.7579 -148.0387 -33.0495 93.9923 -39.4765 75.5126 -157.4456 83.0517 -161.9592 -34.9174 -67.4522 110.2623 41.2994 -140.9862 176.3946 -5.891 110.809 -64.0006 0.8524 -173.9571 -134.1567 51.0337 -174.7866 2.9392 177.6336 2.7115 -177.5997 -57.5903 63.161 179.5326 -60.7369 59.8223 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01018 0.00084 0.00218 0.00252 0.00285 0.00299 0.00379 0.00467 0.00645 0.00843 0.01287 0.01703 0.01748 0.01825 0.01920 0.01955 0.02085 0.02674 0.02963 0.03203 0.03356 0.03630 0.03727 0.03860 0.03936 0.04016 0.04075 0.04100 0.04158 0.04231 0.04415 0.04578 0.04832 0.04995 0.05178 0.05242 0.05343 0.05349 0.05722 0.05886 0.06190 0.06260 0.06552 0.06664 0.06980 0.06990 0.07289 0.07999 0.08218 0.08227 0.08409 0.08454 0.08463 0.09044 0.09747 0.09975 0.10182 0.10500 0.11241 0.11716 0.13159 0.13285 0.13389 0.15131 0.18883 0.18933 0.19034 0.19067 0.19650 0.20195 0.20568 0.21944 0.22873 0.23150 0.24741 0.25424 0.25456 0.25576 0.25773 0.25867 0.26272 0.27188 0.28361 0.28639 0.29707 0.30497 0.31614 0.32571 0.32986 0.33418 0.33754 0.33943 0.34097 0.34126 0.34249 0.34303 0.34415 0.34453 0.34461 0.34492 0.34616 0.34748 0.34894 0.35088 0.35229 0.35419 0.35501 0.35675 0.36072 0.37234 0.40291 0.40657 0.43022 0.48946 0.50499 0.85933 0.91276 R26 R27 D102 D103 D111 1 -0.72031 0.54461 -0.14454 -0.13989 -0.13408 D110 A51 A55 D107 A57 Angle between quadratic step and forces= 82.77 degrees. 1 2 0.00024607 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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2.75070 -1.45329 0.65062 2.77574 2.76474 -1.41454 0.71058 0.62828 2.73219 -1.42587 -0.28597 -2.54402 1.69108 1.77997 -0.47808 -2.52617 -2.41803 1.60710 -0.44099 -2.30435 0.07458 2.06677 1.97343 -1.93082 0.06137 -0.16066 2.21827 -2.07272 -2.58365 -0.57668 1.64054 -0.68886 1.31811 -2.74785 1.44967 -2.82654 -0.60931 -1.17700 1.92474 0.72122 -2.46023 3.07889 -0.10257 1.93417 -1.11685 0.01490 -3.03612 -2.34126 0.89091 -3.05065 0.05129 3.10032 0.04734 -3.09953 -1.00496 1.10254 3.13301 -1.06050 1.04365 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001432 0.000246 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.113725e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 2 3 3 3 4 4 4 13 13 13 13 14 14 14 14 15 15 22 23 23 25 26 26 26 28 28 29 29 31 33 34 34 34 35 35 35 2 5 6 22 3 7 8 4 9 10 11 12 22 15 16 17 22 15 18 19 23 20 21 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.5289 1.1031 1.0972 1.4867 1.5475 1.0978 1.0984 1.5268 1.0977 1.0981 1.0982 1.1032 1.4964 1.5207 1.1012 1.1015 1.4926 1.5353 1.105 1.1017 1.6063 1.1011 1.1013 1.6409 1.2159 1.5331 1.3384 1.0941 1.4724 1.4802 1.2179 1.3366 1.208 1.342 1.4142 1.413 1.0959 1.0995 1.1008 1.0961 1.1001 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 6 1 1 1 3 3 7 2 2 2 4 4 9 3 3 3 11 11 12 15 15 15 16 16 17 15 15 15 18 18 19 13 13 13 14 14 20 1 1 1 4 4 13 14 14 14 22 22 24 25 25 25 27 27 28 26 26 30 26 26 32 28 29 31 31 31 36 36 37 33 33 33 39 39 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 28 28 28 29 29 29 31 33 34 34 34 34 34 34 35 35 35 35 35 35 5 6 22 6 22 22 3 7 8 7 8 8 4 9 10 9 10 10 11 12 22 12 22 22 16 17 22 17 22 22 18 19 23 19 23 23 14 20 21 20 21 21 4 13 23 13 23 23 22 24 25 24 25 25 27 28 29 28 29 29 30 31 31 32 33 33 34 35 36 37 38 37 38 38 39 40 41 40 41 41 111.3033 114.3511 104.7044 108.825 107.8765 109.5337 104.667 110.3013 110.8417 110.5648 112.8641 107.6204 104.7766 110.3993 112.9301 110.5787 110.7725 107.4196 115.2132 110.7671 103.9694 108.6755 110.5496 107.3474 109.8741 115.2135 106.5291 108.2661 106.8296 109.817 110.0503 112.5308 103.8076 106.2799 111.3552 112.9098 103.8604 110.4461 109.7188 114.5432 110.7017 107.5215 102.3869 113.1635 112.5953 112.8832 112.2269 103.914 104.106 124.0071 103.3382 111.9443 108.4622 103.9785 102.7984 101.8933 104.2054 110.6789 110.906 123.5722 122.5252 115.3633 122.0705 124.5708 112.5292 122.6874 116.3756 116.1925 106.1953 111.2431 110.7614 110.2797 109.8614 108.4929 106.306 111.049 111.0718 110.0824 110.0551 108.2786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 23 25 26 3 -1 191.5822 -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 5 5 5 6 6 6 22 22 22 2 2 2 5 5 5 6 6 6 1 1 1 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 16 16 16 17 17 17 22 22 22 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 23 23 23 15 15 15 18 18 18 19 19 19 1 1 1 4 4 4 13 13 13 14 14 14 22 22 22 24 24 24 25 25 27 27 29 29 25 25 27 27 28 28 26 30 26 32 28 28 28 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 28 28 29 29 31 31 31 33 33 2 2 2 2 2 2 2 2 2 22 22 22 22 22 22 22 22 22 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 22 22 22 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 29 31 31 33 33 34 34 34 35 35 3 7 8 3 7 8 3 7 8 4 13 23 4 13 23 4 13 23 4 9 10 4 9 10 4 9 10 11 12 22 11 12 22 11 12 22 1 13 23 1 13 23 1 13 23 14 20 21 14 20 21 14 20 21 1 4 23 1 4 23 1 4 23 13 20 21 13 20 21 13 20 21 22 24 25 22 24 25 22 24 25 14 24 25 14 24 25 14 24 25 27 28 29 27 28 29 27 28 29 30 31 30 31 30 31 32 33 32 33 32 33 34 34 35 35 36 37 38 39 40 91.7669 -149.288 -30.1976 -144.4084 -25.4633 93.6271 -24.5266 94.4185 -146.4911 41.9867 163.7893 -78.7365 -76.6533 45.1493 162.6236 165.0405 -73.1569 44.3173 -1.9106 117.163 -122.564 -120.6775 -1.6039 118.6691 118.7197 -122.2067 -1.9337 148.5645 -87.5823 27.4376 29.6118 153.4651 -91.515 -89.3625 34.4908 149.5107 -43.0888 -165.0828 77.8887 -167.2868 70.7192 -46.3093 74.3301 -47.6638 -164.6924 71.2534 -52.0169 -170.3727 -166.1594 70.5703 -47.7855 -44.1132 -167.3835 74.2607 154.6526 -89.6364 32.2045 37.2499 152.9609 -85.1982 -79.9483 35.7627 157.6036 -83.2691 37.2757 159.0366 158.4055 -81.0498 40.7111 35.9975 156.5422 -81.6969 -16.3845 -145.7578 96.8913 101.9857 -27.3876 -144.7385 -138.5413 92.0854 -25.2655 -132.0275 4.2733 118.4196 113.0711 -110.6281 3.5182 -9.2051 127.0957 -118.7579 -148.0387 -33.0495 93.9923 -39.4765 75.5126 -157.4456 83.0517 -161.9592 -34.9174 -67.4522 110.2623 41.2994 -140.9862 176.3946 -5.891 110.809 -64.0006 0.8524 -173.9571 -134.1567 51.0337 -174.7866 2.9392 177.6336 2.7115 -177.5997 -57.5903 63.161 179.5326 -60.7369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 385 A 367 A 367 611 385 70 69 1472.5451274267 41 41 41 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0382695783 0.000000 1.528949 0.000000 2.435299 1.547518 0.000000 2.324590 2.435419 1.526824 0.000000 1.103062 2.186293 2.963410 2.671371 0.000000 1.097199 2.219220 3.362482 3.294551 1.789317 0.000000 2.169677 1.097779 2.189387 3.190387 3.045382 2.404371 0.000000 2.176957 1.098388 2.218592 3.197963 2.381383 2.794604 1.772450 0.000000 3.163150 2.187222 1.097692 2.171247 3.898072 3.901699 2.315922 2.957671 0.000000 3.225282 2.219223 1.098149 2.174033 3.468264 4.218192 2.941247 2.402384 1.769913 0.000000 3.304924 3.387074 2.228417 1.098215 3.709267 4.165810 3.971813 4.209400 2.436097 2.775387 0.000000 2.643679 2.919135 2.177779 1.103203 2.514884 3.686790 3.878602 3.378681 3.053598 2.386781 1.788584 0.000000 2.486716 3.745477 3.742180 2.490803 2.602465 2.843741 4.338433 4.501616 4.311421 4.519289 2.842092 2.614756 0.000000 3.735257 4.615360 4.509165 3.576097 4.425806 3.697406 4.684682 5.644582 4.498354 5.519212 3.420609 4.292214 2.405855 0.000000 3.727655 4.794341 4.524096 3.207205 4.065397 3.955878 5.196108 5.702573 4.792758 5.366824 3.029760 3.566956 1.520703 1.535260 0.000000 2.535241 4.008428 4.391683 3.365689 2.570214 2.494076 4.503016 4.674671 4.987962 5.202361 3.865523 3.459263 1.101156 2.724408 2.159539 0.000000 2.907615 4.076596 3.929824 2.578426 2.626319 3.480583 4.871683 4.649012 4.668742 4.476199 2.959115 2.229879 1.101523 3.414447 2.225544 1.785007 0.000000 4.047907 5.085033 5.269397 4.425288 4.707526 3.713050 5.059682 6.061730 5.306777 6.310793 4.430727 5.074007 2.844170 1.105038 2.177481 2.723406 3.897913 0.000000 4.697099 5.386977 5.081536 4.199350 5.436488 4.699465 5.364287 6.457580 4.868566 6.067447 3.783848 4.988183 3.376295 1.101660 2.206094 3.796005 4.289829 1.765587 0.000000 4.547803 5.754417 5.571178 4.212758 4.739909 4.654157 6.170910 6.608088 5.887213 6.379675 4.043135 4.409712 2.166782 2.230236 1.101139 2.453337 2.648085 2.459708 2.748235 0.000000 4.219360 5.049099 4.433375 3.031555 4.532113 4.665040 5.516241 5.955590 4.630924 5.156871 2.515448 3.363109 2.157674 2.182957 1.101306 3.066235 2.501277 3.072774 2.452462 1.776394 0.000000 1.486654 2.387834 2.381898 1.496386 2.105625 2.122446 2.930383 3.295403 2.900727 3.304497 2.144514 2.107287 1.492615 2.560714 2.414949 2.095752 2.134489 3.173825 3.451393 3.379728 2.772321 0.000000 2.603283 3.143702 3.120357 2.605608 3.530313 2.700501 3.119377 4.218834 3.056140 4.196201 2.733058 3.533337 2.469454 1.606276 2.472702 2.869325 3.431191 2.256979 2.274093 3.456657 2.890830 1.640859 0.000000 2.679259 2.979601 3.390120 3.372513 3.746823 2.433433 2.563554 4.005033 3.215002 4.481004 3.695395 4.308146 3.371191 2.498628 3.572128 3.471580 4.342420 2.731694 3.080947 4.458571 4.096111 2.379482 1.215880 0.000000 3.629762 3.620284 2.998586 2.694695 4.537346 3.984289 3.533789 4.696553 2.486659 3.955942 2.344418 3.764594 3.523861 2.463069 3.223930 4.205268 4.273266 3.372286 2.494705 4.265895 3.119067 2.576052 1.533089 2.174690 0.000000 4.861485 4.633118 3.707056 3.514103 5.720619 5.293329 4.518061 5.647724 2.951944 4.454753 2.840926 4.526853 4.641885 3.456019 4.122061 5.428353 5.267093 4.407480 3.099262 5.099320 3.719216 3.783090 2.854033 3.404661 1.338354 0.000000 4.864738 4.344652 3.198732 3.305410 5.662436 5.454067 4.297535 5.248997 2.334968 3.748275 2.680828 4.266232 4.985318 4.259781 4.728350 5.832025 5.457807 5.238021 4.073280 5.764678 4.246878 3.946973 3.376809 3.847924 1.907120 1.094141 0.000000 5.421787 5.484217 4.441131 3.761696 6.115204 5.915883 5.587167 6.488669 3.940739 5.103411 2.807614 4.575203 4.508148 3.372705 3.654554 5.409193 4.998875 4.411310 2.831552 4.475029 2.960810 4.083649 3.375361 4.267024 2.184386 1.472443 2.122042 0.000000 5.675314 5.361756 4.705150 4.766955 6.659537 5.885603 4.948620 6.375589 3.800566 5.499529 4.246144 5.836818 5.687214 4.062645 5.102918 6.301495 6.460407 4.780522 3.538948 6.006947 4.885698 4.782868 3.499168 3.628148 2.225889 1.480230 2.131684 2.601864 0.000000 5.278354 5.423532 4.244936 3.308218 5.778152 5.931165 5.760732 6.340134 3.994015 4.752304 2.231190 3.887003 4.135700 3.645839 3.405344 5.159372 4.371918 4.737302 3.353668 4.188875 2.466275 3.891027 3.679954 4.736987 2.740985 2.362130 2.615579 1.217874 3.712293 0.000000 6.451619 6.632341 5.708301 4.991495 7.176323 6.799764 6.635893 7.675978 5.168322 6.420979 4.067136 5.789007 5.304424 3.713359 4.157948 6.100640 5.877243 4.590549 2.831602 4.753790 3.546264 5.085755 4.131975 4.947876 3.107327 2.375002 3.215474 1.336595 2.866390 2.235690 0.000000 6.267943 5.686724 5.058753 5.442115 7.277224 6.479313 5.138486 6.603713 4.025243 5.737013 5.011592 6.513563 6.645732 5.160053 6.210645 7.236308 7.391230 5.825869 4.711571 7.153426 5.996238 5.577407 4.379931 4.273929 3.132137 2.383189 2.556299 3.615889 1.208001 4.650979 3.916844 0.000000 5.999124 5.975695 5.534008 5.374323 6.996689 6.012168 5.526103 7.041398 4.765148 6.447588 4.879114 6.427439 5.710912 3.654968 4.906967 6.182379 6.606064 4.159587 2.937346 5.648027 4.856749 5.051816 3.534239 3.630482 2.684286 2.348214 3.284572 3.002904 1.341951 4.175729 2.782409 2.238535 0.000000 7.227207 7.589728 6.631323 5.672038 7.811556 7.601929 7.727650 8.607249 6.245527 7.281006 4.692334 6.281928 5.653691 4.269990 4.339631 6.463153 6.081123 5.083372 3.403840 4.660587 3.603365 5.772733 5.034615 5.991419 4.243159 3.670194 4.410178 2.337955 4.279641 2.622724 1.414229 5.319597 4.069324 0.000000 7.023560 6.934808 6.655895 6.654990 8.070910 6.888230 6.313948 7.961606 5.827049 7.570486 6.237894 7.729164 6.922974 4.770031 6.143070 7.266303 7.876572 5.040117 4.067582 6.808966 6.195209 6.238312 4.650915 4.458246 3.968382 3.654644 4.461410 4.372007 2.339109 5.565497 3.980845 2.630611 1.413031 5.173229 0.000000 8.100278 8.479981 7.588187 6.678659 8.731923 8.380700 8.529488 9.524656 7.137732 8.279190 5.728126 7.328278 6.520125 4.889793 5.126820 7.240903 7.017968 5.554840 3.901623 5.329890 4.517937 6.667749 5.767396 6.624899 5.007763 4.390351 5.203671 3.226890 4.689765 3.689603 2.016333 5.674909 4.256784 1.095905 5.124665 0.000000 7.653848 7.920214 6.798696 5.843133 8.160314 8.157558 8.148802 8.879808 6.435134 7.302254 4.785461 6.346259 6.104442 5.060971 4.910342 7.014254 6.365324 5.959806 4.310539 5.258139 4.003163 6.197130 5.670316 6.678077 4.756706 4.045698 4.556449 2.638047 4.816540 2.575703 2.082207 5.748715 4.857587 1.099454 5.988669 1.801402 0.000000 6.792462 7.359865 6.512638 5.370916 7.285918 7.133890 7.584588 8.363353 6.293062 7.200642 4.473464 5.877613 4.945137 3.717499 3.548055 5.706357 5.339488 4.471415 2.978201 3.701083 2.855530 5.316732 4.721938 5.768535 4.247201 4.010119 4.783565 2.670554 4.767460 2.679794 2.077359 5.901560 4.456607 1.100778 5.620609 1.797894 1.785571 0.000000 7.393921 7.506665 7.326426 7.166894 8.413329 7.149333 6.912553 8.554026 6.594242 8.298333 6.758522 8.204778 7.062651 4.751969 6.161594 7.303555 8.059911 4.830406 3.990082 6.672992 6.316021 6.575113 4.946980 4.784685 4.517599 4.363183 5.286785 4.848270 3.231209 6.007132 4.259314 3.698830 2.016892 5.254735 1.096113 5.055396 6.186910 5.590557 0.000000 6.820748 6.611165 6.512542 6.724353 7.907039 6.604810 5.853736 7.576930 5.668309 7.427657 6.466185 7.818191 7.091183 5.084196 6.520125 7.346398 8.071072 5.268912 4.584423 7.247877 6.676420 6.255115 4.688457 4.218990 4.139262 4.012791 4.671276 4.996281 2.656632 6.145058 4.837113 2.624908 2.079303 6.102264 1.100097 6.149319 6.891863 6.488735 1.799937 0.000000 7.897408 7.690524 7.264446 7.314529 8.937856 7.845516 7.078937 8.697880 6.351668 8.094733 6.798571 8.386825 7.784378 5.672837 6.955880 8.213003 8.683659 6.033888 4.888473 7.630643 6.873097 7.068980 5.540077 5.413983 4.642659 4.034256 4.727050 4.681395 2.650517 5.898424 4.176177 2.645646 2.079579 5.333320 1.100096 5.175401 6.038666 5.963288 1.799637 1.783133 0.000000 C12H23BNO4(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 0 232.94369999999998 AuxInfo=1/0/N:2,3,15,14,1,4,13,23,22;34,35,26,28,29,30,32,31,33/E:(1,2)(5,6);(1,2)(4,5)(6,7)(8,9)/CRV:9.4;4.3,5.3,6.1,7.1/rA:41nCCCCHHHHHHHHCCCHHHHHHN4BHHCHC3C3O1OO1OCCHHHHHH/rB:s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s4;;;s13s14;s13;s13;s14;s14;s15;s15;s1s4s13;s14s22;s23;;s25;s26;s26;s26;s28;s28;s29;s29;s31;s33;s34;s34;s34;s35;s35;s35;/rC:-3.4704,-.8208,.6053;-3.2431,-1.9479,-.4026;-2.4358,-1.292,-1.5484;-2.3,.1729,-1.1401;-4.4221,-.2973,.413;-3.4481,-1.1409,1.6545;-2.6672,-2.7608,.0586;-4.1997,-2.3685,-.7409;-1.4474,-1.761,-1.6372;-2.9304,-1.3799,-2.5249;-1.3795,.6688,-1.476;-3.1657,.7591,-1.4924;-2.6034,1.4833,.9563;-.4085,.9599,1.791;-1.235,2.1047,1.188;-3.1065,1.3153,1.9214;-3.2801,2.0656,.311;-.5922,.892,2.8785;.6757,1.1128,1.6699;-1.3205,2.9948,1.8306;-.8068,2.4296,.2268;-2.3629,.1387,.3546;-.9455,-.3456,1.0245;-1.0367,-1.445,1.5357;.0797,-.5432,-.0982;1.1365,-.5272,-.9192;.73,-.9437,-1.8457;1.3866,.9166,-1.0639;2.0959,-1.4656,-.2946;.6124,1.661,-1.6381;2.5016,1.3659,-.4796;2.4018,-2.5401,-.7543;2.5168,-1.0456,.9084;2.7051,2.7651,-.5067;3.3968,-1.9098,1.5979;3.6747,2.9423,-.0276;2.7142,3.1464,-1.5379;1.9116,3.2857,.0511;3.6407,-1.4107,2.5428;2.9215,-2.8819,1.7959;4.3141,-2.0861,1.0167; 0.5382973 0.2982651 0.2515203 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 385 385 385 385 385 MxSgAt= 41 MxSgA2= 41. 1 open 1 1 1 -850.722496641497 -850.722496641 1 0.7562 8.420718633368e+02 -4.925885186610e+03 1.760583968783e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145420156 LenY= 3145271490 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. 0.7562 Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12394 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.14D-14 1.00D-09 XBig12= 1.33D+02 3.59D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.14D-14 1.00D-09 XBig12= 1.39D+01 6.89D-01. 123 vectors produced by pass 2 Test12= 4.14D-14 1.00D-09 XBig12= 3.64D-01 9.87D-02. 123 vectors produced by pass 3 Test12= 4.14D-14 1.00D-09 XBig12= 6.79D-03 1.48D-02. 123 vectors produced by pass 4 Test12= 4.14D-14 1.00D-09 XBig12= 9.18D-05 1.09D-03. 123 vectors produced by pass 5 Test12= 4.14D-14 1.00D-09 XBig12= 1.02D-06 9.08D-05. 123 vectors produced by pass 6 Test12= 4.14D-14 1.00D-09 XBig12= 8.75D-09 7.18D-06. 58 vectors produced by pass 7 Test12= 4.14D-14 1.00D-09 XBig12= 6.32D-11 5.53D-07. 3 vectors produced by pass 8 Test12= 4.14D-14 1.00D-09 XBig12= 4.60D-13 4.98D-08. 3 vectors produced by pass 9 Test12= 4.14D-14 1.00D-09 XBig12= 4.18D-15 4.50D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 925 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.126 0.269 160.493 -3.007 2.754 145.876 176.705 -5.194 174.248 -1.988 1.289 168.092 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 C C C C H H H H H H H H C C C H H H H H H N B H H C H C C O O O O C C H H H H H H 13 13 13 13 1 1 1 1 1 1 1 1 13 13 13 1 1 1 1 1 1 14 11 1 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 0.00989 -0.00050 0.00075 0.02340 0.00078 0.00009 0.00009 0.00014 0.00010 0.00003 0.00019 0.00078 0.00499 -0.01241 0.00077 -0.00003 0.00056 0.00753 0.00415 -0.00031 -0.00009 -0.00852 0.15262 -0.00088 0.00216 0.19880 -0.00556 -0.01631 -0.01826 0.01426 0.00989 0.01924 -0.00233 -0.00027 -0.00009 -0.00001 0.00042 0.00054 0.00001 0.00021 0.00016 11.12378 -0.55893 0.84382 26.30677 3.47251 0.38390 0.41792 0.62502 0.46144 0.11698 0.82761 3.47489 5.60892 -13.94566 0.86407 -0.15107 2.52360 33.63963 18.55528 -1.37730 -0.40492 -2.75285 218.91860 -3.94708 9.63593 223.48432 -24.87078 -18.34001 -20.52741 -8.64353 -5.99512 -11.66140 1.41481 -0.30675 -0.10550 -0.05013 1.86610 2.41214 0.03205 0.94955 0.71312 3.96924 -0.19944 0.30110 9.38691 1.23908 0.13699 0.14912 0.22302 0.16465 0.04174 0.29531 1.23993 2.00140 -4.97616 0.30832 -0.05391 0.90048 12.00346 6.62098 -0.49146 -0.14449 -0.98228 78.11560 -1.40842 3.43834 79.74476 -8.87451 -6.54417 -7.32469 -3.08423 -2.13921 -4.16108 0.50484 -0.10946 -0.03765 -0.01789 0.66587 0.86071 0.01144 0.33882 0.25446 3.71049 -0.18644 0.28147 8.77499 1.15830 0.12806 0.13940 0.20848 0.15392 0.03902 0.27606 1.15910 1.87093 -4.65177 0.28822 -0.05039 0.84178 11.22097 6.18937 -0.45942 -0.13507 -0.91825 73.02338 -1.31660 3.21420 74.54634 -8.29600 -6.11757 -6.84721 -2.88317 -1.99976 -3.88983 0.47193 -0.10232 -0.03519 -0.01672 0.62246 0.80460 0.01069 0.31674 0.23787 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 0.009478 0.003248 0.001662 0.000457 0.003971 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0.001579 0.001260 0.001289 0.002219 0.001289 0.002303 -0.001542 0.000061 -0.001650 0.001102 0.000594 0.005587 0.001008 -0.007111 -0.001357 0.002078 0.011652 0.002094 0.001785 -0.000369 0.004789 0.006217 0.001565 -0.000224 0.004879 0.042218 -0.017207 0.009009 -0.001302 0.016284 0.001270 -0.009413 -0.009913 0.026067 -0.086607 -0.004455 0.000334 -0.000611 0.000439 -0.001042 0.000611 -0.000421 -0.001288 -0.000372 -0.2368 0.9401 -0.2451 -0.3629 0.1485 0.9199 0.9012 0.3068 0.3061 -0.0076 -0.0055 0.0131 -1.016 -0.74 1.756 -0.362 -0.264 0.627 -0.339 -0.247 0.586 1 C 13 -0.2811 0.7915 -0.5427 -0.464 0.3829 0.7988 0.84 0.4764 0.2596 -0.0032 -0.0026 0.0057 -0.426 -0.345 0.771 -0.152 -0.123 0.275 -0.142 -0.115 0.257 2 C 13 0.1764 0.8273 -0.5333 0.7051 -0.4842 -0.518 0.6868 0.2847 0.6688 -0.004 -0.0033 0.0073 -0.532 -0.448 0.98 -0.19 -0.16 0.35 -0.177 -0.149 0.327 3 C 13 0.252 0.9632 -0.0938 0.7766 -0.2591 -0.5743 0.5774 -0.0719 0.8133 -0.0108 -0.0091 0.0199 -1.446 -1.22 2.666 -0.516 -0.435 0.951 -0.482 -0.407 0.889 4 C 13 -0.089 -0.2856 0.9542 0.0521 0.9554 0.2908 0.9947 -0.0756 0.0702 -0.0022 -0.0018 0.004 -1.167 -0.987 2.153 -0.416 -0.352 0.768 -0.389 -0.329 0.718 5 H 1 -0.1687 0.9034 0.3942 0.3948 -0.3045 0.8669 0.9032 0.3018 -0.3053 -0.0046 -0.0024 0.007 -2.457 -1.286 3.743 -0.877 -0.459 1.336 -0.819 -0.429 1.249 6 H 1 -0.5437 0.5965 -0.5903 -0.5186 0.3143 0.7952 0.6599 0.7385 0.1385 -0.0033 -0.0026 0.0058 -1.741 -1.376 3.117 -0.621 -0.491 1.112 -0.581 -0.459 1.04 7 H 1 -0.2652 0.7997 -0.5386 -0.4815 0.3741 0.7926 0.8354 0.4695 0.2859 -0.0014 -0.0012 0.0026 -0.749 -0.654 1.403 -0.267 -0.233 0.501 -0.25 -0.218 0.468 8 H 1 -0.2226 0.8637 -0.4523 0.8659 -0.038 -0.4988 0.448 0.5026 0.7394 -0.0056 -0.0037 0.0093 -2.999 -1.969 4.969 -1.07 -0.703 1.773 -1.001 -0.657 1.657 9 H 1 0.114 0.8921 -0.4372 0.7447 -0.368 -0.5567 0.6575 0.2621 0.7064 -0.0018 -0.0015 0.0033 -0.963 -0.813 1.776 -0.344 -0.29 0.634 -0.321 -0.271 0.593 10 H 1 0.0284 0.8656 0.4999 0.913 0.1811 -0.3656 0.407 -0.4668 0.7852 -0.0081 -0.002 0.0102 -4.339 -1.089 5.427 -1.548 -0.388 1.937 -1.447 -0.363 1.81 11 H 1 0.447 0.8923 -0.0634 -0.4373 0.2798 0.8547 0.7804 -0.3543 0.5153 -0.0028 -0.0024 0.0052 -1.506 -1.267 2.773 -0.537 -0.452 0.99 -0.502 -0.423 0.925 12 H 1 0.2992 0.0122 0.9541 0.7903 0.5572 -0.2549 -0.5347 0.8303 0.157 -0.0055 -0.0052 0.0108 -0.743 -0.7 1.443 -0.265 -0.25 0.515 -0.248 -0.233 0.481 13 C 13 -0.3193 0.796 -0.5142 0.9476 0.2638 -0.1801 0.0077 0.5448 0.8386 -0.0103 -0.0054 0.0157 -1.38 -0.73 2.11 -0.492 -0.261 0.753 -0.46 -0.244 0.704 14 C 13 0.6876 -0.0397 0.725 0.7064 0.2674 -0.6553 -0.1679 0.9628 0.2119 -0.0059 -0.0019 0.0078 -0.786 -0.259 1.045 -0.281 -0.092 0.373 -0.262 -0.086 0.349 15 C 13 0.6205 0.7827 0.0483 0.2573 -0.2614 0.9303 0.7408 -0.5649 -0.3636 -0.0033 -0.0027 0.0061 -1.774 -1.461 3.235 -0.633 -0.521 1.154 -0.592 -0.487 1.079 16 H 1 0.6828 0.7277 -0.0653 -0.0241 0.1118 0.9934 0.7302 -0.6767 0.0938 -0.0022 -0.0019 0.0041 -1.17 -1.022 2.192 -0.417 -0.365 0.782 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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) 0 2-A -850.7224966 0.756192 0. 0.750025 1.648E-9 1.826E-6 0.3514789 0.3706913 -850.3518053 -850.3508611 -850.4203372 8.7486924,-5.0627527,-3.6859398,6.8078437,5.3119866,0.6635971 C01 [X(C12H23B1N1O4)] -1.9437382 0.7496065 0.3456759 0.368743 0.1280585 0.0460759 0.1811059 0.2826966 0.0079783 0.0009785 -0.0401695 0.1480598 0.0585768 0.0132004 0.0479971 -0.0068864 0.0066683 -0.0120712 0.03098 -0.0242299 0.0334999 0.0816199 0.0142344 0.0154533 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Gaussian 16 2-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 117 C1[X(C12H23BNO4)] 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 0 232.94369999999998 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chk=9N_2COOMe_TS_2.chk Mem=24000MB NProc=16 #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 12 12 12 12 1 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 14 11 1 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 2 3 1 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "9N_2COOMe_TS_2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 993 A 880 A 880 1309 993 70 69 1472.5451274267 41 41 41 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0382695783 0.000000 1.528949 0.000000 2.435299 1.547518 0.000000 2.324590 2.435419 1.526824 0.000000 1.103062 2.186293 2.963410 2.671371 0.000000 1.097199 2.219220 3.362482 3.294551 1.789317 0.000000 2.169677 1.097779 2.189387 3.190387 3.045382 2.404371 0.000000 2.176957 1.098388 2.218592 3.197963 2.381383 2.794604 1.772450 0.000000 3.163150 2.187222 1.097692 2.171247 3.898072 3.901699 2.315922 2.957671 0.000000 3.225282 2.219223 1.098149 2.174033 3.468264 4.218192 2.941247 2.402384 1.769913 0.000000 3.304924 3.387074 2.228417 1.098215 3.709267 4.165810 3.971813 4.209400 2.436097 2.775387 0.000000 2.643679 2.919135 2.177779 1.103203 2.514884 3.686790 3.878602 3.378681 3.053598 2.386781 1.788584 0.000000 2.486716 3.745477 3.742180 2.490803 2.602465 2.843741 4.338433 4.501616 4.311421 4.519289 2.842092 2.614756 0.000000 3.735257 4.615360 4.509165 3.576097 4.425806 3.697406 4.684682 5.644582 4.498354 5.519212 3.420609 4.292214 2.405855 0.000000 3.727655 4.794341 4.524096 3.207205 4.065397 3.955878 5.196108 5.702573 4.792758 5.366824 3.029760 3.566956 1.520703 1.535260 0.000000 2.535241 4.008428 4.391683 3.365689 2.570214 2.494076 4.503016 4.674671 4.987962 5.202361 3.865523 3.459263 1.101156 2.724408 2.159539 0.000000 2.907615 4.076596 3.929824 2.578426 2.626319 3.480583 4.871683 4.649012 4.668742 4.476199 2.959115 2.229879 1.101523 3.414447 2.225544 1.785007 0.000000 4.047907 5.085033 5.269397 4.425288 4.707526 3.713050 5.059682 6.061730 5.306777 6.310793 4.430727 5.074007 2.844170 1.105038 2.177481 2.723406 3.897913 0.000000 4.697099 5.386977 5.081536 4.199350 5.436488 4.699465 5.364287 6.457580 4.868566 6.067447 3.783848 4.988183 3.376295 1.101660 2.206094 3.796005 4.289829 1.765587 0.000000 4.547803 5.754417 5.571178 4.212758 4.739909 4.654157 6.170910 6.608088 5.887213 6.379675 4.043135 4.409712 2.166782 2.230236 1.101139 2.453337 2.648085 2.459708 2.748235 0.000000 4.219360 5.049099 4.433375 3.031555 4.532113 4.665040 5.516241 5.955590 4.630924 5.156871 2.515448 3.363109 2.157674 2.182957 1.101306 3.066235 2.501277 3.072774 2.452462 1.776394 0.000000 1.486654 2.387834 2.381898 1.496386 2.105625 2.122446 2.930383 3.295403 2.900727 3.304497 2.144514 2.107287 1.492615 2.560714 2.414949 2.095752 2.134489 3.173825 3.451393 3.379728 2.772321 0.000000 2.603283 3.143702 3.120357 2.605608 3.530313 2.700501 3.119377 4.218834 3.056140 4.196201 2.733058 3.533337 2.469454 1.606276 2.472702 2.869325 3.431191 2.256979 2.274093 3.456657 2.890830 1.640859 0.000000 2.679259 2.979601 3.390120 3.372513 3.746823 2.433433 2.563554 4.005033 3.215002 4.481004 3.695395 4.308146 3.371191 2.498628 3.572128 3.471580 4.342420 2.731694 3.080947 4.458571 4.096111 2.379482 1.215880 0.000000 3.629762 3.620284 2.998586 2.694695 4.537346 3.984289 3.533789 4.696553 2.486659 3.955942 2.344418 3.764594 3.523861 2.463069 3.223930 4.205268 4.273266 3.372286 2.494705 4.265895 3.119067 2.576052 1.533089 2.174690 0.000000 4.861485 4.633118 3.707056 3.514103 5.720619 5.293329 4.518061 5.647724 2.951944 4.454753 2.840926 4.526853 4.641885 3.456019 4.122061 5.428353 5.267093 4.407480 3.099262 5.099320 3.719216 3.783090 2.854033 3.404661 1.338354 0.000000 4.864738 4.344652 3.198732 3.305410 5.662436 5.454067 4.297535 5.248997 2.334968 3.748275 2.680828 4.266232 4.985318 4.259781 4.728350 5.832025 5.457807 5.238021 4.073280 5.764678 4.246878 3.946973 3.376809 3.847924 1.907120 1.094141 0.000000 5.421787 5.484217 4.441131 3.761696 6.115204 5.915883 5.587167 6.488669 3.940739 5.103411 2.807614 4.575203 4.508148 3.372705 3.654554 5.409193 4.998875 4.411310 2.831552 4.475029 2.960810 4.083649 3.375361 4.267024 2.184386 1.472443 2.122042 0.000000 5.675314 5.361756 4.705150 4.766955 6.659537 5.885603 4.948620 6.375589 3.800566 5.499529 4.246144 5.836818 5.687214 4.062645 5.102918 6.301495 6.460407 4.780522 3.538948 6.006947 4.885698 4.782868 3.499168 3.628148 2.225889 1.480230 2.131684 2.601864 0.000000 5.278354 5.423532 4.244936 3.308218 5.778152 5.931165 5.760732 6.340134 3.994015 4.752304 2.231190 3.887003 4.135700 3.645839 3.405344 5.159372 4.371918 4.737302 3.353668 4.188875 2.466275 3.891027 3.679954 4.736987 2.740985 2.362130 2.615579 1.217874 3.712293 0.000000 6.451619 6.632341 5.708301 4.991495 7.176323 6.799764 6.635893 7.675978 5.168322 6.420979 4.067136 5.789007 5.304424 3.713359 4.157948 6.100640 5.877243 4.590549 2.831602 4.753790 3.546264 5.085755 4.131975 4.947876 3.107327 2.375002 3.215474 1.336595 2.866390 2.235690 0.000000 6.267943 5.686724 5.058753 5.442115 7.277224 6.479313 5.138486 6.603713 4.025243 5.737013 5.011592 6.513563 6.645732 5.160053 6.210645 7.236308 7.391230 5.825869 4.711571 7.153426 5.996238 5.577407 4.379931 4.273929 3.132137 2.383189 2.556299 3.615889 1.208001 4.650979 3.916844 0.000000 5.999124 5.975695 5.534008 5.374323 6.996689 6.012168 5.526103 7.041398 4.765148 6.447588 4.879114 6.427439 5.710912 3.654968 4.906967 6.182379 6.606064 4.159587 2.937346 5.648027 4.856749 5.051816 3.534239 3.630482 2.684286 2.348214 3.284572 3.002904 1.341951 4.175729 2.782409 2.238535 0.000000 7.227207 7.589728 6.631323 5.672038 7.811556 7.601929 7.727650 8.607249 6.245527 7.281006 4.692334 6.281928 5.653691 4.269990 4.339631 6.463153 6.081123 5.083372 3.403840 4.660587 3.603365 5.772733 5.034615 5.991419 4.243159 3.670194 4.410178 2.337955 4.279641 2.622724 1.414229 5.319597 4.069324 0.000000 7.023560 6.934808 6.655895 6.654990 8.070910 6.888230 6.313948 7.961606 5.827049 7.570486 6.237894 7.729164 6.922974 4.770031 6.143070 7.266303 7.876572 5.040117 4.067582 6.808966 6.195209 6.238312 4.650915 4.458246 3.968382 3.654644 4.461410 4.372007 2.339109 5.565497 3.980845 2.630611 1.413031 5.173229 0.000000 8.100278 8.479981 7.588187 6.678659 8.731923 8.380700 8.529488 9.524656 7.137732 8.279190 5.728126 7.328278 6.520125 4.889793 5.126820 7.240903 7.017968 5.554840 3.901623 5.329890 4.517937 6.667749 5.767396 6.624899 5.007763 4.390351 5.203671 3.226890 4.689765 3.689603 2.016333 5.674909 4.256784 1.095905 5.124665 0.000000 7.653848 7.920214 6.798696 5.843133 8.160314 8.157558 8.148802 8.879808 6.435134 7.302254 4.785461 6.346259 6.104442 5.060971 4.910342 7.014254 6.365324 5.959806 4.310539 5.258139 4.003163 6.197130 5.670316 6.678077 4.756706 4.045698 4.556449 2.638047 4.816540 2.575703 2.082207 5.748715 4.857587 1.099454 5.988669 1.801402 0.000000 6.792462 7.359865 6.512638 5.370916 7.285918 7.133890 7.584588 8.363353 6.293062 7.200642 4.473464 5.877613 4.945137 3.717499 3.548055 5.706357 5.339488 4.471415 2.978201 3.701083 2.855530 5.316732 4.721938 5.768535 4.247201 4.010119 4.783565 2.670554 4.767460 2.679794 2.077359 5.901560 4.456607 1.100778 5.620609 1.797894 1.785571 0.000000 7.393921 7.506665 7.326426 7.166894 8.413329 7.149333 6.912553 8.554026 6.594242 8.298333 6.758522 8.204778 7.062651 4.751969 6.161594 7.303555 8.059911 4.830406 3.990082 6.672992 6.316021 6.575113 4.946980 4.784685 4.517599 4.363183 5.286785 4.848270 3.231209 6.007132 4.259314 3.698830 2.016892 5.254735 1.096113 5.055396 6.186910 5.590557 0.000000 6.820748 6.611165 6.512542 6.724353 7.907039 6.604810 5.853736 7.576930 5.668309 7.427657 6.466185 7.818191 7.091183 5.084196 6.520125 7.346398 8.071072 5.268912 4.584423 7.247877 6.676420 6.255115 4.688457 4.218990 4.139262 4.012791 4.671276 4.996281 2.656632 6.145058 4.837113 2.624908 2.079303 6.102264 1.100097 6.149319 6.891863 6.488735 1.799937 0.000000 7.897408 7.690524 7.264446 7.314529 8.937856 7.845516 7.078937 8.697880 6.351668 8.094733 6.798571 8.386825 7.784378 5.672837 6.955880 8.213003 8.683659 6.033888 4.888473 7.630643 6.873097 7.068980 5.540077 5.413983 4.642659 4.034256 4.727050 4.681395 2.650517 5.898424 4.176177 2.645646 2.079579 5.333320 1.100096 5.175401 6.038666 5.963288 1.799637 1.783133 0.000000 C12H23BNO4(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 0 232.94369999999998 AuxInfo=1/0/N:2,3,15,14,1,4,13,23,22;34,35,26,28,29,30,32,31,33/E:(1,2)(5,6);(1,2)(4,5)(6,7)(8,9)/CRV:9.4;4.3,5.3,6.1,7.1/rA:41nCCCCHHHHHHHHCCCHHHHHHN4BHHCHC3C3O1OO1OCCHHHHHH/rB:s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s4;;;s13s14;s13;s13;s14;s14;s15;s15;s1s4s13;s14s22;s23;;s25;s26;s26;s26;s28;s28;s29;s29;s31;s33;s34;s34;s34;s35;s35;s35;/rC:-3.4704,-.8208,.6053;-3.2431,-1.9479,-.4026;-2.4358,-1.292,-1.5484;-2.3,.1729,-1.1401;-4.4221,-.2973,.413;-3.4481,-1.1409,1.6545;-2.6672,-2.7608,.0586;-4.1997,-2.3685,-.7409;-1.4474,-1.761,-1.6372;-2.9304,-1.3799,-2.5249;-1.3795,.6688,-1.476;-3.1657,.7591,-1.4924;-2.6034,1.4833,.9563;-.4085,.9599,1.791;-1.235,2.1047,1.188;-3.1065,1.3153,1.9214;-3.2801,2.0656,.311;-.5922,.892,2.8785;.6757,1.1128,1.6699;-1.3205,2.9948,1.8306;-.8068,2.4296,.2268;-2.3629,.1387,.3546;-.9455,-.3456,1.0245;-1.0367,-1.445,1.5357;.0797,-.5432,-.0982;1.1365,-.5272,-.9192;.73,-.9437,-1.8457;1.3866,.9166,-1.0639;2.0959,-1.4656,-.2946;.6124,1.661,-1.6381;2.5016,1.3659,-.4796;2.4018,-2.5401,-.7543;2.5168,-1.0456,.9084;2.7051,2.7651,-.5067;3.3968,-1.9098,1.5979;3.6747,2.9423,-.0276;2.7142,3.1464,-1.5379;1.9116,3.2857,.0511;3.6407,-1.4107,2.5428;2.9215,-2.8819,1.7959;4.3141,-2.0861,1.0167; 0.5382973 0.2982651 0.2515203 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 989 989 989 989 989 MxSgAt= 41 MxSgA2= 41. 1 open 1 1 1 -851.224976834512 -851.331952361539 -0.106975527028 -851.662659333374 -0.330706971834 -851.663386800912 -0.000727467538 -851.663455062520 -0.000068261608 -851.663474581465 -0.000019518945 -851.663475421601 -0.000000840136 -851.663475724061 -0.000000302460 -851.663475759641 -0.000000035581 -851.663475771099 -0.000000011458 -851.663475773922 -0.000000002823 -851.663475774698 -0.000000000775 -851.663475774932 -0.000000000235 -851.663475774990 -0.000000000057 -851.663475775 14 0.7564 8.472407660532e+02 -4.932681628744e+03 1.761270529067e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3143730460 LenY= 3142743418 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. 0.7564 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 C C C C H H H H H H H H C C C H H H H H H N B H H C H C C O O O O C C H H H H H H 13 13 13 13 1 1 1 1 1 1 1 1 13 13 13 1 1 1 1 1 1 14 11 1 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 0.00778 -0.00040 0.00047 0.01750 0.00087 0.00010 0.00007 0.00014 0.00008 0.00002 0.00015 0.00084 0.00396 -0.00713 0.00036 -0.00008 0.00063 0.00827 0.00431 -0.00033 -0.00011 -0.00310 0.08776 -0.00017 0.00122 0.14177 -0.00562 -0.01529 -0.01446 0.00453 0.00557 0.00775 -0.00243 -0.00006 -0.00005 -0.00002 0.00043 0.00057 0.00000 0.00023 0.00018 8.74672 -0.45457 0.52672 19.67477 3.89824 0.45296 0.32814 0.63447 0.35328 0.07354 0.68401 3.75041 4.44811 -8.01043 0.40612 -0.33692 2.79865 36.94408 19.25735 -1.47038 -0.49179 -1.00144 125.87421 -0.77961 5.47173 159.37514 -25.10281 -17.19379 -16.25327 -2.74790 -3.37600 -4.69644 1.47428 -0.06940 -0.05372 -0.06982 1.90310 2.54652 0.00991 1.01256 0.80293 3.12105 -0.16220 0.18795 7.02045 1.39099 0.16163 0.11709 0.22639 0.12606 0.02624 0.24407 1.33824 1.58720 -2.85832 0.14492 -0.12022 0.99863 13.18257 6.87150 -0.52467 -0.17548 -0.35734 44.91505 -0.27818 1.95245 56.86901 -8.95731 -6.13517 -5.79957 -0.98052 -1.20464 -1.67580 0.52606 -0.02476 -0.01917 -0.02492 0.67907 0.90866 0.00354 0.36131 0.28651 2.91759 -0.15163 0.17569 6.56280 1.30031 0.15109 0.10946 0.21164 0.11784 0.02453 0.22816 1.25100 1.48373 -2.67199 0.13547 -0.11238 0.93353 12.32322 6.42356 -0.49047 -0.16404 -0.33404 41.98712 -0.26005 1.82517 53.16182 -8.37340 -5.73523 -5.42151 -0.91660 -1.12611 -1.56656 0.49177 -0.02315 -0.01792 -0.02329 0.63481 0.84943 0.00331 0.33775 0.26783 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 0.009377 0.003211 0.001677 0.000752 0.003907 0.005147 0.000850 0.001433 -0.001202 0.000552 -0.000099 0.002048 -0.000838 -0.006729 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5.48015 5.49189 5.50417 5.51087 5.51683 5.52279 5.53026 5.53451 5.54941 5.56871 5.58005 5.60258 5.60709 5.61644 5.62352 5.62903 5.63406 5.63532 5.64874 5.67901 5.68147 5.68946 5.69591 5.70719 5.71108 5.72133 5.73902 5.76095 5.77474 5.78807 5.78891 5.80939 5.81716 5.82193 5.84959 5.85750 5.89468 5.91799 5.93197 5.94408 5.96229 5.98256 6.01786 6.04732 6.06836 6.08339 6.09147 6.11461 6.19656 6.22744 6.25401 6.30979 6.31488 6.33776 6.36358 6.36997 6.38787 6.44930 6.50794 6.55805 6.59046 6.61358 6.68028 6.76116 6.83466 6.86064 6.86594 6.88026 6.93330 6.99630 7.02455 7.06382 7.08725 7.11643 7.19915 7.21639 7.28816 7.31549 7.49168 7.51487 7.57650 7.60540 15.64619 23.22893 23.29856 23.41488 23.45228 23.53170 23.56650 23.59999 23.60630 23.62368 23.68646 23.72074 23.73172 33.13595 44.09925 44.17014 44.37557 44.47395 2-A. -4.8209 2.0874 1.6526 5.5072 -91.8971 -114.1054 -111.7896 8.1009 5.6616 -0.2382 14.0336 -8.1747 -5.8589 8.1009 5.6616 -0.2382 -5.2907 36.5927 -3.9710 0.2633 17.4479 13.6553 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO01 CECILIA 2025-07-02T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-851.6634758 S2=0.756412 S2-1=0. 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