Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 27-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 49 49 70 71 407 (5D, 7F) def2SVP 141 141 C1[X(C14H31BN3)] C1[X(C14H31BN3)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 220.9808999999999 0 2 AuxInfo=1/0/N:42,46,34,38,23,27,19,18,32,16,31,1,17,20;8,4,11,3/E:(1,2)(3,4)(5,6)(7,8)(13,14);(2,3)/CRV:7.3,8.3,10.3,12.4;1.3/rA:49nB4HNCHHHC3HHCHHHHC3NC3C3NHHCHHHCHHHCCHCHHHCHHHCHHHCHHH/rB:s1;;s3;s4;s4;s4;s3;s8;s8;s3;s11;s11;s11;s1;s1;s16;;s17s18;s16s18;s19;s18;s17;s23;s23;s23;s20;s27;s27;s27;s1;s31;s32;s31;s34;s34;s34;s31;s38;s38;s38;s32;s42;s42;s42;s32;s46;s46;s46;/rC:-.096,-.0717,.1546;-.5183,-.9477,-.4159;-1.5435,-2.8084,.1345;-2.5574,-2.1929,.9575;-2.1902,-1.2843,1.4722;-3.4184,-1.9062,.335;-2.9102,-2.9084,1.717;-1.2076,-2.1281,-1.0373;-.4778,-2.6498,-1.6694;-2.0507,-1.6726,-1.5676;-.4322,-3.3554,.8731;.2145,-3.9375,.1977;.1862,-2.5671,1.3498;-.7977,-4.034,1.6596;-.307,-.27,1.3536;1.5031,-.0861,-.0023;2.4108,.2482,.9486;3.5945,-.3759,-.7903;3.6979,.0757,.4834;2.2464,-.4726,-1.0683;4.5715,.2869,1.0928;4.3581,-.6379,-1.5165;2.0755,.6837,2.2926;1.4045,1.5481,2.2524;1.5718,-.1234,2.8392;3.0014,.9617,2.8107;1.7179,-.9612,-2.3276;2.2187,-1.9022,-2.5939;.6463,-1.1419,-2.1994;1.8738,-.2225,-3.1258;-.8189,1.3193,-.3906;-2.2977,.9776,-.7706;-2.2437,.0466,-1.3616;-.0775,1.831,-1.6357;-.4768,2.7911,-2.0049;.9884,2.0081,-1.4151;-.1343,1.1058,-2.4647;-.7719,2.4355,.6659;-1.2501,2.1293,1.6095;.2725,2.7113,.896;-1.2732,3.3616,.3299;-2.994,2.0235,-1.6529;-2.5209,2.1267,-2.6399;-4.0451,1.7407,-1.8241;-2.9998,3.0186,-1.1773;-3.1888,.691,.4425;-3.4499,1.6203,.9754;-4.1353,.2237,.1265;-2.6992,.0181,1.1597; /usr/local/CompChem/Gaussian/g16/g16 Output=66_TMA_TS.log chk=66_TMA_TS.chk Mem=12000MB NProc=12 #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 42 43 44 45 46 47 48 49 11 1 14 12 1 1 1 12 1 1 12 1 1 1 1 12 14 12 12 14 1 1 12 1 1 1 12 1 1 1 12 12 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 2 0 1 1 1 0 1 1 0 1 1 1 1 0 2 0 0 2 1 1 0 1 1 1 0 1 1 1 0 0 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 3 3 3 4 4 4 5 8 8 11 11 11 16 16 17 17 18 18 18 19 20 23 23 23 27 27 27 31 31 31 32 32 32 34 34 34 38 38 38 42 42 42 46 46 46 2 15 16 31 8 4 8 11 5 6 7 49 9 10 12 13 14 17 20 19 23 19 20 22 21 27 24 25 26 28 29 30 32 34 38 33 42 46 35 36 37 39 40 41 43 44 45 47 48 49 1.1274 1.2335 1.6068 1.6597 1.5016 1.4437 1.3959 1.4421 1.107 1.1005 1.1014 1.4327 1.0974 1.0952 1.1014 1.1096 1.1012 1.3564 1.3558 1.3794 1.452 1.3553 1.3799 1.0858 1.0859 1.4505 1.0949 1.0973 1.0969 1.0988 1.0943 1.0987 1.5645 1.5368 1.5377 1.1041 1.5353 1.5323 1.1034 1.1029 1.1028 1.1013 1.1044 1.1054 1.0994 1.1018 1.103 1.1027 1.1018 1.0986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 2 2 2 15 15 16 4 4 8 3 3 3 5 5 6 4 2 2 2 3 3 9 3 3 3 12 12 13 1 1 17 16 16 19 19 19 20 17 17 18 16 16 18 17 17 17 24 24 25 20 20 20 28 28 29 1 1 1 32 32 34 31 31 31 33 33 42 31 31 31 35 35 36 31 31 31 39 39 40 32 32 32 43 43 44 32 32 32 47 47 48 5 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 5 8 8 8 8 8 8 11 11 11 11 11 11 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 32 32 32 32 32 32 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 46 46 46 46 46 46 49 15 16 31 16 31 31 8 11 11 5 6 7 6 7 7 49 3 9 10 9 10 10 12 13 14 13 14 14 17 20 20 19 23 23 20 22 22 18 21 21 18 27 27 24 25 26 25 26 26 28 29 30 29 30 30 32 34 38 34 38 38 33 42 46 42 46 46 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 47 48 49 48 49 49 46 107.6329 108.4427 108.7713 105.2872 112.306 114.1375 116.0918 114.2636 115.4259 112.4599 109.755 109.942 107.9822 108.594 107.9854 121.7946 98.4059 107.8622 103.1092 114.3269 115.0782 115.5139 109.8097 112.3317 110.1081 108.164 107.8904 108.4122 126.5351 128.6751 104.7482 110.926 124.6291 124.4109 106.6889 130.9384 122.3724 106.7034 122.4838 130.8128 110.9326 125.3752 123.671 110.1431 110.2691 108.5627 108.5195 109.5452 109.7928 109.4428 108.0983 110.6493 109.4691 109.578 109.5778 107.9672 109.5753 111.674 109.3848 110.7533 107.4691 105.5437 114.8044 113.4653 106.8002 107.1224 108.5802 112.7211 110.959 111.4208 106.0748 107.574 107.8065 111.9379 110.6963 112.6719 107.5532 107.2398 106.4365 112.6215 110.3128 111.667 107.1678 107.7369 107.07 111.264 110.6009 111.8592 107.0123 107.8331 108.0764 149.033 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A93 A94 1 1 2 2 8 8 5 5 -1 -2 172.8191 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.6376 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 15 15 15 16 16 16 31 31 31 2 2 15 15 31 31 2 2 2 15 15 15 16 16 16 8 8 8 11 11 11 4 4 4 11 11 11 4 4 4 8 8 8 3 6 7 4 1 1 20 20 1 1 17 17 16 16 23 23 16 16 16 19 19 19 20 20 22 22 19 19 22 22 16 16 16 18 18 18 1 1 1 34 34 34 38 38 38 1 1 1 32 32 32 38 38 38 1 1 1 32 32 32 34 34 34 31 31 31 33 33 33 46 46 46 31 31 31 33 33 33 42 42 42 32 47 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 46 46 46 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 31 31 31 31 31 31 31 31 31 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 11 11 5 5 5 49 17 17 17 17 20 20 20 20 19 19 19 19 23 23 23 23 23 23 19 19 19 19 20 20 20 20 27 27 27 27 27 27 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42 46 46 46 46 46 46 46 46 46 49 49 49 3 9 10 3 9 10 3 9 10 17 20 17 20 17 20 32 34 38 32 34 38 32 34 38 5 6 7 5 6 7 2 9 10 2 9 10 12 13 14 12 13 14 49 49 49 46 19 23 19 23 18 27 18 27 18 21 18 21 24 25 26 24 25 26 17 21 17 21 16 27 16 27 28 29 30 28 29 30 33 42 46 33 42 46 33 42 46 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 43 44 45 43 44 45 43 44 45 47 48 49 47 48 49 47 48 49 5 5 5 -5.5299 -124.303 111.8622 107.579 -11.1941 -135.0288 -125.4652 115.7616 -8.0731 -142.972 34.3167 -27.9997 149.289 95.6186 -87.0928 34.095 -84.9598 156.0822 -84.9334 156.0118 37.0538 155.3226 36.2678 -82.6902 -71.9223 48.3039 166.9445 66.2476 -173.5261 -54.8856 69.3763 -176.6023 -39.4249 -68.3078 45.7135 -177.1091 171.348 -68.2423 52.6893 -50.1958 70.2139 -168.8546 113.3529 -7.8924 -124.7455 -23.7237 177.92 -0.0358 0.1086 -177.8472 -178.0061 0.3651 -0.2585 178.1127 0.0797 -179.9141 178.0409 -1.953 -55.5558 64.1874 -175.4948 126.7587 -113.4981 6.8197 -0.2318 179.7614 179.9864 -0.0204 0.3137 -178.0905 -179.8815 1.7143 -129.7683 -10.6105 109.3825 48.4037 167.5615 -72.4455 -46.1534 -163.4789 70.8396 73.0225 -44.3031 -169.9846 -168.7065 73.968 -51.7135 -176.3693 -57.5627 62.5725 65.4542 -175.7392 -55.604 -54.8462 63.9604 -175.9044 -57.4923 62.4896 -178.4573 62.8768 -177.1413 -58.0882 -177.6936 -57.7116 61.3415 63.7485 -176.5669 -57.6291 -52.8608 66.8237 -174.2384 -168.0711 -48.3866 70.5513 74.9465 -166.2583 -45.7304 -168.9873 -50.1921 70.3359 -53.9866 64.8085 -174.6635 -67.4537 169.8939 54.534 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 425 A 407 A 667 425 1502.7915381286 49 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 86 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03322 0.00004 0.00055 0.00151 0.00156 0.00215 0.00255 0.00361 0.00464 0.00523 0.00694 0.00745 0.00815 0.00999 0.01041 0.01161 0.01209 0.01350 0.01779 0.01820 0.01999 0.02334 0.02758 0.03133 0.03613 0.03833 0.03968 0.04012 0.04209 0.04289 0.04341 0.04448 0.04483 0.04504 0.04559 0.04628 0.04699 0.04716 0.04782 0.04828 0.04981 0.05183 0.05245 0.05629 0.05871 0.05912 0.05952 0.05977 0.06039 0.06109 0.06141 0.06262 0.06604 0.07382 0.08707 0.09416 0.09912 0.10174 0.10490 0.10601 0.11170 0.11548 0.11776 0.11860 0.11953 0.12669 0.12987 0.13295 0.13432 0.13552 0.13651 0.13851 0.14439 0.14680 0.14771 0.15039 0.15282 0.15923 0.16420 0.17327 0.17374 0.17590 0.17928 0.18093 0.18512 0.18640 0.18924 0.19597 0.19948 0.20394 0.21944 0.22633 0.23654 0.27370 0.27564 0.27871 0.28232 0.29973 0.30170 0.30967 0.31992 0.32525 0.32649 0.33033 0.33456 0.33490 0.33640 0.33697 0.33767 0.33813 0.33854 0.33902 0.34012 0.34036 0.34075 0.34171 0.34274 0.34392 0.34441 0.34568 0.34716 0.34804 0.34921 0.35218 0.35358 0.35557 0.35678 0.36264 0.36411 0.37662 0.38175 0.38279 0.38368 0.39265 0.39709 0.43461 0.44278 0.44589 0.47330 0.51351 0.59119 1.781985323e-11 0.00000000e+00 Linear search 1 2 0.00030407 0.00000021 0.00000010 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.64627 2.31676 2.97966 3.11238 2.92812 2.72830 2.66139 2.72276 2.09689 2.07975 2.08107 5.83797 2.07746 2.07275 2.08158 2.10079 2.08113 2.57962 2.58121 2.60745 2.73829 2.55917 2.60957 2.05188 2.05209 2.73335 2.07184 2.07609 2.07399 2.07647 2.06890 2.07687 2.95396 2.90469 2.91213 2.09023 2.90037 2.89363 2.08468 2.08379 2.08254 2.08016 2.08569 2.08806 2.07797 2.08177 2.08275 2.08314 2.08236 2.07417 1.82684 1.79726 1.89826 1.86730 1.94897 2.10119 2.00146 1.98914 2.00919 1.96563 1.91564 1.92074 1.87714 1.89787 1.88463 1.70531 1.87470 1.85280 1.78774 1.97791 1.98177 1.97067 1.91689 1.97709 1.92293 1.88226 1.88008 1.88156 2.19043 2.26126 1.82144 1.93660 2.17508 2.17151 1.86620 2.28262 2.13434 1.86569 2.13713 2.28034 1.93480 2.18827 2.15670 1.91709 1.93551 1.89704 1.88988 1.91302 1.91127 1.90793 1.89093 1.94455 1.90640 1.91033 1.90329 1.91175 1.96611 1.87312 1.89841 1.94415 1.87057 1.83757 1.99953 1.98932 1.86395 1.86105 1.90187 1.96005 1.94096 1.95058 1.85470 1.86683 1.88577 1.95254 1.92337 1.96822 1.86930 1.88345 1.86202 1.96711 1.92619 1.94693 1.87072 1.88034 1.86810 1.94450 1.92767 1.95296 1.87057 1.87651 1.88846 2.85776 2.97333 3.04186 -0.94306 -3.08905 1.11020 0.98597 -1.16002 3.03923 -2.99171 1.14549 -0.93845 -2.17409 0.79120 -0.25409 2.71119 1.99405 -1.32385 0.72445 -1.39089 2.83749 -1.28284 2.88501 0.83020 2.78921 0.67387 -1.38093 -1.18237 0.90837 2.98014 1.18574 -3.00671 -0.93494 1.15260 -3.08984 -0.81095 -1.20648 0.83426 3.11315 3.02765 -1.14980 0.95936 -0.89094 1.21479 -2.95923 1.41045 -0.70243 -2.73910 -2.30480 2.99805 -0.14378 -0.00350 3.13785 -2.99601 0.05913 -0.00234 3.05279 0.00807 -3.14156 -3.13329 0.00027 -0.77632 1.31201 -2.86923 2.36501 -1.82985 0.27210 -0.00910 3.14143 3.14021 0.00755 0.00732 -3.04967 -3.14118 0.08502 -2.37963 -0.30376 1.78994 0.66496 2.74083 -1.44865 -1.13085 3.10996 0.90254 1.02490 -1.01748 3.05829 3.08284 1.04046 -1.16695 -2.97264 -0.89671 1.21241 1.18763 -3.01963 -0.91051 -0.91634 1.15960 -3.01448 -1.03836 1.03923 3.11782 1.05414 3.13173 -1.07287 3.12879 -1.07680 1.00179 0.96289 3.05373 -1.15511 -1.06433 1.02651 3.10086 -3.06843 -0.97758 1.09676 1.10952 -3.09681 -0.99185 3.12922 -1.07712 1.02785 -1.14799 0.92885 3.03382 0.68584 -1.45472 2.81346 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00011 0.00010 0.00010 0.00001 0.00001 0.00001 0.00294 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00015 0.00014 0.00015 0.00017 0.00016 0.00017 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00009 0.00010 0.00009 0.00008 0.00008 0.00007 0.00027 0.00028 0.00028 0.00025 0.00026 0.00026 0.00026 0.00026 0.00027 0.00009 0.00009 0.00009 0.00010 0.00010 0.00010 0.00009 0.00010 0.00010 0.00011 0.00012 0.00011 0.00012 0.00012 0.00012 0.00012 0.00012 0.00012 0.00019 0.00018 0.00018 0.00020 0.00019 0.00019 0.00020 0.00019 0.00020 0.00038 0.00037 0.00039 0.00038 0.00037 0.00039 0.00037 0.00036 0.00038 -0.00316 -0.00316 -0.00314 2.64625 2.31676 2.97967 3.11239 2.92815 2.72828 2.66138 2.72276 2.09688 2.07975 2.08107 5.83942 2.07746 2.07275 2.08158 2.10080 2.08113 2.57961 2.58121 2.60745 2.73829 2.55917 2.60957 2.05188 2.05209 2.73335 2.07183 2.07609 2.07399 2.07647 2.06890 2.07687 2.95396 2.90469 2.91213 2.09023 2.90037 2.89364 2.08468 2.08379 2.08254 2.08016 2.08569 2.08806 2.07796 2.08177 2.08275 2.08315 2.08236 2.07417 1.82683 1.79724 1.89825 1.86730 1.94899 2.10122 2.00146 1.98914 2.00920 1.96561 1.91566 1.92074 1.87714 1.89787 1.88463 1.70538 1.87469 1.85281 1.78770 1.97793 1.98178 1.97068 1.91689 1.97709 1.92294 1.88225 1.88009 1.88156 2.19043 2.26126 1.82144 1.93660 2.17507 2.17151 1.86620 2.28262 2.13434 1.86569 2.13713 2.28034 1.93480 2.18826 2.15670 1.91708 1.93551 1.89705 1.88988 1.91302 1.91127 1.90794 1.89092 1.94455 1.90640 1.91033 1.90329 1.91175 1.96610 1.87312 1.89841 1.94415 1.87058 1.83756 1.99954 1.98933 1.86394 1.86105 1.90185 1.96005 1.94096 1.95058 1.85471 1.86683 1.88577 1.95254 1.92337 1.96821 1.86930 1.88345 1.86202 1.96710 1.92618 1.94694 1.87072 1.88034 1.86810 1.94449 1.92767 1.95299 1.87056 1.87650 1.88846 2.85785 2.97338 3.04178 -0.94329 -3.08933 1.10996 0.98572 -1.16031 3.03897 -2.99195 1.14520 -0.93870 -2.17409 0.79121 -0.25412 2.71118 1.99408 -1.32381 0.72435 -1.39098 2.83740 -1.28293 2.88493 0.83012 2.78909 0.67376 -1.38105 -1.18240 0.90833 2.98011 1.18572 -3.00673 -0.93496 1.15259 -3.08984 -0.81092 -1.20650 0.83425 3.11317 3.02776 -1.14970 0.95946 -0.89083 1.21489 -2.95913 1.41046 -0.70242 -2.73909 -2.30186 2.99805 -0.14376 -0.00351 3.13786 -2.99601 0.05911 -0.00234 3.05278 0.00807 -3.14156 -3.13330 0.00026 -0.77617 1.31215 -2.86908 2.36517 -1.82969 0.27226 -0.00909 3.14144 3.14020 0.00755 0.00732 -3.04966 -3.14118 0.08503 -2.37954 -0.30367 1.79003 0.66504 2.74091 -1.44858 -1.13058 3.11023 0.90282 1.02515 -1.01722 3.05855 3.08310 1.04073 -1.16669 -2.97255 -0.89661 1.21250 1.18772 -3.01952 -0.91041 -0.91624 1.15970 -3.01438 -1.03824 1.03935 3.11794 1.05426 3.13185 -1.07274 3.12891 -1.07668 1.00191 0.96307 3.05391 -1.15492 -1.06414 1.02670 3.10105 -3.06823 -0.97739 1.09696 1.10991 -3.09645 -0.99146 3.12960 -1.07675 1.02823 -1.14762 0.92921 3.03420 0.68267 -1.45788 2.81032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.001322 0.000304 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.544379e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 3 3 3 4 4 4 5 8 8 11 11 11 16 16 17 17 18 18 18 19 20 23 23 23 27 27 27 31 31 31 32 32 32 34 34 34 38 38 38 42 42 42 46 46 46 2 15 16 31 8 4 8 11 5 6 7 49 9 10 12 13 14 17 20 19 23 19 20 22 21 27 24 25 26 28 29 30 32 34 38 33 42 46 35 36 37 39 40 41 43 44 45 47 48 49 1.4003 1.226 1.5768 1.647 1.5495 1.4438 1.4083 1.4408 1.1096 1.1006 1.1013 3.0893 1.0993 1.0969 1.1015 1.1117 1.1013 1.3651 1.3659 1.3798 1.449 1.3543 1.3809 1.0858 1.0859 1.4464 1.0964 1.0986 1.0975 1.0988 1.0948 1.099 1.5632 1.5371 1.541 1.1061 1.5348 1.5312 1.1032 1.1027 1.102 1.1008 1.1037 1.105 1.0996 1.1016 1.1021 1.1024 1.1019 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 2 2 2 15 15 16 4 4 8 3 3 3 5 5 6 4 2 2 2 3 3 9 3 3 3 12 12 13 1 1 17 16 16 19 19 19 20 17 17 18 16 16 18 17 17 17 24 24 25 20 20 20 28 28 29 1 1 1 32 32 34 31 31 31 33 33 42 31 31 31 35 35 36 31 31 31 39 39 40 32 32 32 43 43 44 32 32 32 47 47 48 5 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 5 8 8 8 8 8 8 11 11 11 11 11 11 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 32 32 32 32 32 32 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 46 46 46 46 46 46 49 15 16 31 16 31 31 8 11 11 5 6 7 6 7 7 49 3 9 10 9 10 10 12 13 14 13 14 14 17 20 20 19 23 23 20 22 22 18 21 21 18 27 27 24 25 26 25 26 26 28 29 30 29 30 30 32 34 38 34 38 38 33 42 46 42 46 46 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 47 48 49 48 49 49 46 104.6703 102.9753 108.7625 106.9886 111.6677 120.3896 114.6755 113.9691 115.118 112.6223 109.7582 110.0503 107.5521 108.7397 107.9811 97.707 107.4122 106.1578 102.4298 113.3261 113.5472 112.9113 109.8299 113.2791 110.1759 107.8454 107.7209 107.8052 125.5023 129.5607 104.3608 110.9589 124.6228 124.4183 106.9254 130.7847 122.2885 106.8961 122.4483 130.6537 110.8561 125.3784 123.5696 109.841 110.8967 108.6926 108.282 109.6081 109.5079 109.3164 108.3421 111.4148 109.2285 109.4536 109.0506 109.535 112.6498 107.3216 108.7709 111.3917 107.176 105.2849 114.5647 113.9796 106.7964 106.6302 108.969 112.3027 111.2086 111.7601 106.2667 106.9615 108.0469 111.8724 110.201 112.7704 107.1028 107.914 106.6858 112.7069 110.3623 111.551 107.1842 107.7353 107.0343 111.4119 110.4476 111.8961 107.1756 107.5162 108.201 163.7377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A93 1 2 8 5 -1 170.3593 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 15 15 15 16 16 16 31 31 31 2 2 15 15 31 31 2 2 2 15 15 15 16 16 16 8 8 8 11 11 11 4 4 4 11 11 11 4 4 4 8 8 8 3 6 7 4 1 1 20 20 1 1 17 17 16 16 23 23 16 16 16 19 19 19 20 20 22 22 19 19 22 22 16 16 16 18 18 18 1 1 1 34 34 34 38 38 38 1 1 1 32 32 32 38 38 38 1 1 1 32 32 32 34 34 34 31 31 31 33 33 33 46 46 46 31 31 31 33 33 33 42 42 42 32 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 46 46 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 31 31 31 31 31 31 31 31 31 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 11 11 5 5 5 49 17 17 17 17 20 20 20 20 19 19 19 19 23 23 23 23 23 23 19 19 19 19 20 20 20 20 27 27 27 27 27 27 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42 46 46 46 46 46 46 46 46 46 49 49 3 9 10 3 9 10 3 9 10 17 20 17 20 17 20 32 34 38 32 34 38 32 34 38 5 6 7 5 6 7 2 9 10 2 9 10 12 13 14 12 13 14 49 49 49 46 19 23 19 23 18 27 18 27 18 21 18 21 24 25 26 24 25 26 17 21 17 21 16 27 16 27 28 29 30 28 29 30 33 42 46 33 42 46 33 42 46 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 43 44 45 43 44 45 43 44 45 47 48 49 47 48 49 47 48 49 5 5 -54.0331 -176.9894 63.6099 56.4919 -66.4644 174.1349 -171.4121 65.6316 -53.7691 -124.5661 45.3323 -14.5584 155.34 114.2509 -75.8507 41.508 -79.692 162.5765 -73.5013 165.2987 47.5672 159.81 38.61 -79.1215 -67.7446 52.046 170.7492 67.9379 -172.2715 -53.5683 66.0393 -177.0347 -46.4643 -69.1263 47.7998 178.3702 173.4717 -65.8788 54.9673 -51.0471 69.6024 -169.5515 80.8129 -40.246 -156.939 -132.0552 171.7755 -8.2381 -0.2008 179.7856 -171.6584 3.3877 -0.1343 174.9118 0.4622 -179.9981 -179.5242 0.0155 -44.4797 75.1726 -164.3945 135.5049 -104.8428 15.5901 -0.5212 179.9908 179.9206 0.4326 0.4195 -174.7332 -179.9762 4.8712 -136.3428 -17.4043 102.556 38.0995 157.038 -83.0017 -64.793 178.1874 51.7118 58.7222 -58.2974 175.227 176.6338 59.6141 -66.8615 -170.3195 -51.3774 69.4658 68.046 -173.0119 -52.1686 -52.5022 66.4399 -172.7168 -59.4936 59.5437 178.6381 60.3976 179.4349 -61.4707 179.2665 -61.6962 57.3982 55.1694 174.9659 -66.1827 -60.9818 58.8147 177.666 -175.808 -56.0115 62.8399 63.571 -177.4343 -56.8287 179.291 -61.7144 58.8912 -65.7752 53.2194 173.825 39.2956 -83.3495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0540465388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9808999999999 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1.097604 1.774330 1.781735 0.000000 C14H31BN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9808999999999 AuxInfo=1/0/N:42,46,34,38,23,27,19,18,32,16,31,1,17,20;8,4,11,3/E:(1,2)(3,4)(5,6)(7,8)(13,14);(2,3)/CRV:7.3,8.3,10.3,12.4;1.3/rA:49nB4HNCHHHC3HHCHHHHC3NC3C3NHHCHHHCHHHCCHCHHHCHHHCHHHCHHH/rB:s1;;s3;s4;s4;s4;s3;s8;s8;s3;s11;s11;s11;s1;s1;s16;;s17s18;s16s18;s19;s18;s17;s23;s23;s23;s20;s27;s27;s27;s1;s31;s32;s31;s34;s34;s34;s31;s38;s38;s38;s32;s42;s42;s42;s32;s46;s46;s46;/rC:.3775,-.158,.3797;.1736,1.0512,-.2966;-1.187,3.0042,-.1393;-1.0825,3.1359,1.2946;-1.0066,2.1556,1.8088;-.1827,3.7155,1.5504;-1.9579,3.6754,1.6889;-.028,2.5125,-.7706;-.1136,2.4699,-1.8658;.895,2.9997,-.433;-2.4233,2.4131,-.5844;-2.4816,2.4519,-1.6837;-2.5396,1.3519,-.2742;-3.28,2.9771,-.1832;.376,.1465,1.5673;-.9595,-.9472,.1048;-1.7828,-1.4692,1.0604;-2.8691,-1.7158,-.8324;-2.9546,-1.936,.5011;-1.651,-1.1074,-1.0622;-3.7431,-2.3896,1.0941;-3.5694,-1.9328,-1.6334;-1.4702,-1.527,2.4742;-.438,-1.8694,2.6134;-1.5703,-.5363,2.9384;-2.16,-2.23,2.9585;-1.2355,-.6127,-2.3564;-2.0985,-.1654,-2.8687;-.47,.1547,-2.2024;-.8173,-1.4169,-2.978;1.827,-.787,-.085;2.8885,.3569,-.1748;2.5378,1.0169,-.9901;1.7537,-1.5016,-1.4439;2.6748,-2.0647,-1.671;.9304,-2.2348,-1.4652;1.5992,-.7906,-2.2716;2.2261,-1.8433,.9637;2.3141,-1.4082,1.971;1.4593,-2.6352,1.018;3.1821,-2.3432,.7247;4.2992,-.1105,-.5584;4.3167,-.6795,-1.4992;4.9676,.7554,-.6893;4.7428,-.7451,.226;2.9767,1.2243,1.084;3.3098,.6366,1.9551;3.707,2.037,.9411;2.0087,1.6742,1.3396; 0.4429227 0.3206488 0.2543213 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= 425 425 425 425 425 MxSgAt= 49 MxSgA2= 49. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 425 425 425 425 425 MxSgAt= 49 MxSgA2= 49. 1 0.7552 Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to 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. 14813 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 144 vectors produced by pass 0 Test12= 4.74D-14 1.00D-09 XBig12= 1.56D-01 8.36D-02. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.74D-14 1.00D-09 XBig12= 1.45D-02 2.50D-02. 144 vectors produced by pass 2 Test12= 4.74D-14 1.00D-09 XBig12= 3.19D-04 3.69D-03. 144 vectors produced by pass 3 Test12= 4.74D-14 1.00D-09 XBig12= 4.12D-06 4.75D-04. 144 vectors produced by pass 4 Test12= 4.74D-14 1.00D-09 XBig12= 5.54D-08 3.91D-05. 144 vectors produced by pass 5 Test12= 4.74D-14 1.00D-09 XBig12= 5.77D-10 2.59D-06. 140 vectors produced by pass 6 Test12= 4.74D-14 1.00D-09 XBig12= 5.49D-12 1.19D-07. 58 vectors produced by pass 7 Test12= 4.74D-14 1.00D-09 XBig12= 4.21D-14 1.14D-08. 2 vectors produced by pass 8 Test12= 4.74D-14 1.00D-09 XBig12= 7.56D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 1064 with 150 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 221.753 6.101 191.326 -1.748 -6.287 214.934 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B H N C H H H C H H C H H H H C N C C N H H C H H H C H H H C C H C H H H C H H H C H H H C H H H 11 1 14 13 1 1 1 13 1 1 13 1 1 1 1 13 14 13 13 14 1 1 13 1 1 1 13 1 1 1 13 13 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.13213 -0.00366 0.05845 -0.00404 0.00380 0.00069 0.00066 0.34358 -0.00569 -0.00730 -0.00149 0.00104 0.00346 0.00026 -0.00152 -0.00582 0.02211 -0.00040 0.00018 0.00899 0.00016 -0.00005 0.00216 0.00008 0.00054 0.00017 -0.00082 0.00016 -0.00003 0.00053 -0.01345 0.00241 -0.00010 0.00084 -0.00010 -0.00005 -0.00005 0.01288 0.00002 0.00006 0.00060 0.00056 0.00000 0.00009 0.00004 0.00081 -0.00002 0.00007 -0.00013 189.51746 -16.37249 18.88524 -4.54004 16.97339 3.06747 2.92806 386.24741 -25.41805 -32.61034 -1.67865 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0.7609 0.7612 0.7608 0.7606 0.7608 0.7601 0.7608 0.7604 0.7605 0.7605 0.7604 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7603 0.7609 0.7600 0.7604 0.7605 0.7610 0.7607 0.7605 0.7605 0.7607 0.7609 0.7606 0.7605 0.7604 0.7605 0.7606 0.7608 0.7607 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7607 0.7606 0.7606 0.7606 0.7604 0.7605 0.7606 0.7605 0.7605 0.7606 0.7608 0.7607 0.7606 0.7607 0.7606 0.7606 0.7609 0.7607 0.7608 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 0.7606 open 1 1 1 -740.432318519267 -740.432319502409 -0.000000983143 -740.432319557315 -0.000000054906 -740.432319558278 -0.000000000963 -740.432319558483 -0.000000000206 -740.432319558492 -0.000000000009 -740.432319558505 -0.000000000013 -740.432319559 7 0.7606 7.313247169931e+02 -4.673976688034e+03 1.721100863983e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572491680 LenY= 1572310614 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. 0.7606 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B H N C H H H C H H C H H H H C N C C N H H C H H H C H H H C C H C H H H C H H H C H H H C H H H 11 1 14 13 1 1 1 13 1 1 13 1 1 1 1 13 14 13 13 14 1 1 13 1 1 1 13 1 1 1 13 13 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.10552 -0.02230 0.04216 -0.00214 0.00313 0.00092 0.00028 0.29456 -0.00356 -0.00473 -0.00045 0.00096 0.00291 0.00015 -0.00301 -0.00551 0.03403 -0.00112 -0.00140 0.01708 0.00007 -0.00016 0.00107 0.00032 0.00138 0.00037 -0.00333 0.00076 0.00023 0.00143 -0.01823 0.00505 -0.00010 0.00109 -0.00019 -0.00007 -0.00007 0.02305 0.00000 0.00024 0.00131 0.00017 0.00001 0.00012 0.00000 -0.00052 0.00003 0.00002 -0.00001 151.35343 -99.65952 13.62114 -2.40626 13.97631 4.11271 1.24378 331.14063 -15.93401 -21.16320 -0.50194 4.26895 13.00780 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0.32846 0.34004 0.34692 0.35000 0.36680 0.36923 0.37767 0.38542 0.40120 0.40774 0.41851 0.43279 0.43966 0.45441 0.47318 0.48495 0.50259 0.50508 0.50732 0.52306 0.52514 0.53261 0.53791 0.54400 0.55125 0.55353 0.57679 0.58186 0.58446 0.60087 0.60296 0.62481 0.63125 0.63666 0.64673 0.65813 0.67073 0.67751 0.68612 0.69772 0.70130 0.70579 0.71028 0.71108 0.71636 0.71985 0.72201 0.73187 0.73482 0.74339 0.74559 0.75092 0.75367 0.75723 0.76226 0.76542 0.76836 0.77379 0.77734 0.77930 0.78101 0.78806 0.79165 0.79779 0.80066 0.80273 0.80806 0.81060 0.81655 0.82297 0.82360 0.83027 0.83589 0.83909 0.84378 0.84785 0.85107 0.85370 0.87141 0.87798 0.88346 0.88762 0.90927 0.91438 0.92525 0.93799 0.95238 0.95962 0.96233 0.97655 0.98452 0.99036 1.00710 1.03437 1.03994 1.06280 1.06758 1.08111 1.09817 1.11615 1.14987 1.16852 1.16987 1.18647 1.19410 1.20503 1.21527 1.22454 1.24043 1.25106 1.26108 1.27546 1.29159 1.30004 1.30468 1.31891 1.31908 1.33109 1.34552 1.35447 1.36761 1.38127 1.39327 1.40810 1.42467 1.44067 1.46016 1.48100 1.49849 1.52477 1.56658 1.58445 1.58763 1.60528 1.60753 1.61079 1.61483 1.63148 1.64079 1.64689 1.65245 1.66793 1.67151 1.67218 1.67677 1.68856 1.69416 1.69955 1.70628 1.71945 1.72625 1.73899 1.74723 1.76760 1.77767 1.80665 1.81693 1.82704 1.83275 1.84521 1.85624 1.86755 1.87078 1.87175 1.88269 1.88639 1.88947 1.89811 1.90215 1.90399 1.90860 1.91326 1.91902 1.92154 1.92778 1.93598 1.93914 1.94721 1.94903 1.96138 1.96239 1.97055 1.97543 1.97970 1.98865 1.99355 2.00035 2.00740 2.01116 2.01724 2.02841 2.02986 2.05522 2.06325 2.06792 2.07661 2.08825 2.09158 2.09938 2.10667 2.10873 2.11616 2.12211 2.12744 2.12891 2.13823 2.15147 2.16855 2.18017 2.19979 2.22056 2.23849 2.24387 2.24936 2.25545 2.27632 2.28671 2.31563 2.32847 2.33919 2.34374 2.35177 2.37562 2.38593 2.39269 2.40297 2.40815 2.42289 2.43293 2.44805 2.44931 2.46739 2.47473 2.48233 2.49566 2.50150 2.52098 2.53720 2.54048 2.54627 2.54802 2.56115 2.58125 2.60087 2.61872 2.64213 2.66276 2.67526 2.68997 2.69752 2.71131 2.71819 2.73187 2.73764 2.75164 2.75591 2.76419 2.77716 2.79019 2.80372 2.80867 2.81338 2.81530 2.82970 2.86049 2.88651 2.90323 2.92322 2.94067 2.95816 2.97662 2.98175 2.99064 2.99965 3.00601 3.01165 3.01645 3.01937 3.02951 3.03738 3.05302 3.05854 3.06949 3.07924 3.10310 3.11816 3.14723 3.16490 3.19072 3.20715 3.21878 3.22555 3.22766 3.26051 3.30013 3.31908 3.44177 3.46095 3.59487 2-A. -2.25652259e+00 -9.15896030e-01 -1.16728686e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7355 -2.3280 -0.2967 6.1971 -112.2020 -119.7660 -107.2873 7.9845 -0.6735 -0.6727 0.8831 -6.6809 5.7978 7.9845 -0.6735 -0.6727 -76.7065 -15.8578 -3.6597 -19.3351 -15.5746 -0.2888 -32.8009 -11.1975 15.0414 1.5134 -3593.5105 -2423.2979 -1159.0740 88.4262 7.6311 54.7684 25.7284 0.1279 -21.4214 -931.9550 -764.7629 -561.9864 -11.5989 -27.6690 30.4105 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(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 -740.4323196 0.760589 0. 0.750052 5.093E-9 1.075E-6 3.853427,-8.0323422,4.1789152,-1.8682533,1.0055222,2.1600054 C01 [X(C14H31B1N3)] 2.2840847 -0.7372255 0.428767 -0.000003308 -0.000003231 -0.000002886 0.000004273 0.000005213 0.000002632 0.000000526 0.000001701 0.000002781 0.000000573 -0.000000084 -0.000001293 -0.000000151 0.000000450 0.000000097 0.000000329 0.000000322 0.000002038 0.000001024 0.000000566 0.000001256 -0.000000198 -0.000000847 0.000002198 -0.000000336 -0.000000454 0.000000941 -0.000000408 0.000000734 0.000001134 0.000000485 -0.000000255 0.000000726 0.000000140 0.000000183 0.000000557 0.000000592 0.000000460 0.000000275 0.000000443 0.000000148 0.000001019 0.000001571 0.000000091 0.000000229 0.000001071 -0.000001570 0.000000330 0.000000930 0.000000678 -0.000001195 -0.000000027 0.000000206 -0.000000967 0.000000290 0.000000398 -0.000000780 -0.000000573 0.000000099 -0.000000682 0.000000619 0.000000759 -0.000001263 -0.000000140 0.000000036 -0.000001065 0.000000599 0.000000531 -0.000000608 0.000000562 0.000000331 -0.000000781 0.000001000 0.000000809 -0.000000356 0.000000994 0.000001247 -0.000001252 -0.000000641 -0.000001214 -0.000000266 -0.000000779 -0.000000677 -0.000000102 -0.000000939 -0.000000161 0.000000178 -0.000000818 -0.000000744 -0.000000652 0.000000050 -0.000000494 -0.000000484 -0.000000126 0.000000457 -0.000000203 -0.000000562 -0.000001329 -0.000000222 -0.000000661 -0.000000522 -0.000000383 -0.000001038 -0.000000670 -0.000000770 -0.000000541 -0.000000403 -0.000001059 -0.000000844 -0.000000849 -0.000000274 -0.000000017 0.000000262 -0.000000849 0.000000422 0.000000300 -0.000000487 -0.000000270 0.000000389 -0.000001511 -0.000000392 -0.000000096 -0.000000874 -0.000000666 -0.000000251 0.000000585 -0.000000830 -0.000000842 -0.000000089 -0.000000709 -0.000000676 0.000000590 -0.000000414 -0.000000412 -0.000000084 -0.000000036 -0.000000271 0.000000658 -0.000000090 0.000000242 0.000000102 0.000000065 -0.000001041 0.000000789 -0.000001046 0.000000477 0.000002321 220.9808999999999 AuxInfo=1/0/N:42,46,34,38,23,27,19,18,32,16,31,1,17,20;8,4,11,3/E:(1,2)(3,4)(5,6)(7,8)(13,14);(2,3)/CRV:7.3,8.3,10.3,12.4;1.3/rA:49nB4HNCHHHC3HHCHHHHC3NC3C3NHHCHHHCHHHCCHCHHHCHHHCHHHCHHH/rB:s1;;s3;s4;s4;s4;s3;s8;s8;s3;s11;s11;s11;s1;s1;s16;;s17s18;s16s18;s19;s18;s17;s23;s23;s23;s20;s27;s27;s27;s1;s31;s32;s31;s34;s34;s34;s31;s38;s38;s38;s32;s42;s42;s42;s32;s46;s46;s46;/rC:-.3132,.2955,.1646;-.8348,-.8763,-.3974;-1.1295,-3.1759,.1644;-1.5382,-2.9383,1.5285;-1.0435,-2.0505,1.9739;-2.6246,-2.767,1.567;-1.3107,-3.8189,2.1496;-1.5571,-2.1994,-.756;-1.2785,-2.4284,-1.7945;-2.6144,-1.9281,-.6475;.2454,-3.5845,.0279;.4516,-3.8588,-1.0188;.9699,-2.7942,.322;.442,-4.4705,.6516;-.7141,.2892,1.3232;1.2361,.0064,.2116;2.0208,.0692,1.3268;3.3085,-.7814,-.236;3.2866,-.415,1.0676;2.0513,-.5254,-.7467;4.0631,-.4511,1.8258;4.1045,-1.2063,-.84;1.5853,.5764,2.6124;1.022,1.5068,2.474;.934,-.1486,3.1195;2.4701,.7703,3.2321;1.6437,-.8864,-2.0868;2.0775,-1.8614,-2.3484;.5516,-.9606,-2.1065;1.9653,-.1339,-2.8204;-.8945,1.589,-.673;-2.4089,1.3681,-.9909;-2.4403,.4943,-1.6683;-.1418,1.8269,-1.9919;-.4164,2.7855,-2.4636;.948,1.8642,-1.8281;-.3492,1.0346,-2.7293;-.6806,2.8375,.2046;-1.2018,2.754,1.1706;.3928,2.969,.4253;-1.0201,3.7679,-.2853;-3.0808,2.5303,-1.7349;-2.5617,2.7939,-2.6677;-4.1165,2.2668,-2.0021;-3.1293,3.4369,-1.11;-3.2551,1.0048,.2325;-3.2675,1.8234,.9707;-4.2999,.818,-.0638;-2.8771,.108,.7399; Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 141 C1[X(C14H31BN3)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9808999999999 AuxInfo=1/0/N:42,46,34,38,23,27,19,18,32,16,31,1,17,20;8,4,11,3/E:(1,2)(3,4)(5,6)(7,8)(13,14);(2,3)/CRV:7.3,8.3,10.3,12.4;1.3/rA:49nB4HNCHHHC3HHCHHHHC3NC3C3NHHCHHHCHHHCCHCHHHCHHHCHHHCHHH/rB:s1;;s3;s4;s4;s4;s3;s8;s8;s3;s11;s11;s11;s1;s1;s16;;s17s18;s16s18;s19;s18;s17;s23;s23;s23;s20;s27;s27;s27;s1;s31;s32;s31;s34;s34;s34;s31;s38;s38;s38;s32;s42;s42;s42;s32;s46;s46;s46;/rC:-.3132,.2955,.1646;-.8348,-.8763,-.3974;-1.1295,-3.1759,.1644;-1.5382,-2.9383,1.5285;-1.0435,-2.0505,1.9739;-2.6246,-2.767,1.567;-1.3107,-3.8189,2.1496;-1.5571,-2.1994,-.756;-1.2785,-2.4284,-1.7945;-2.6144,-1.9281,-.6475;.2454,-3.5845,.0279;.4516,-3.8588,-1.0188;.9699,-2.7942,.322;.442,-4.4705,.6516;-.7141,.2892,1.3232;1.2361,.0064,.2116;2.0208,.0692,1.3268;3.3085,-.7814,-.236;3.2866,-.415,1.0676;2.0513,-.5254,-.7467;4.0631,-.4511,1.8258;4.1045,-1.2063,-.84;1.5853,.5764,2.6124;1.022,1.5068,2.474;.934,-.1486,3.1195;2.4701,.7703,3.2321;1.6437,-.8864,-2.0868;2.0775,-1.8614,-2.3484;.5516,-.9606,-2.1065;1.9653,-.1339,-2.8204;-.8945,1.589,-.673;-2.4089,1.3681,-.9909;-2.4403,.4943,-1.6683;-.1418,1.8269,-1.9919;-.4164,2.7855,-2.4636;.948,1.8642,-1.8281;-.3492,1.0346,-2.7293;-.6806,2.8375,.2046;-1.2018,2.754,1.1706;.3928,2.969,.4253;-1.0201,3.7679,-.2853;-3.0808,2.5303,-1.7349;-2.5617,2.7939,-2.6677;-4.1165,2.2668,-2.0021;-3.1293,3.4369,-1.11;-3.2551,1.0048,.2325;-3.2675,1.8234,.9707;-4.2999,.818,-.0638;-2.8771,.108,.7399; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 11 1 14 12 1 1 1 12 1 1 12 1 1 1 1 12 14 12 12 14 1 1 12 1 1 1 12 1 1 1 12 12 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 2 0 1 1 1 0 1 1 0 1 1 1 1 0 2 0 0 2 1 1 0 1 1 1 0 1 1 1 0 0 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 2.7500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "66_TMA_TS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 3 3 3 4 4 4 5 8 8 11 11 11 16 16 17 17 18 18 18 19 20 23 23 23 27 27 27 31 31 31 32 32 32 34 34 34 38 38 38 42 42 42 46 46 46 2 15 16 31 8 4 8 11 5 6 7 49 9 10 12 13 14 17 20 19 23 19 20 22 21 27 24 25 26 28 29 30 32 34 38 33 42 46 35 36 37 39 40 41 43 44 45 47 48 49 1.4003 1.226 1.5768 1.647 1.5495 1.4438 1.4083 1.4408 1.1096 1.1006 1.1013 3.0893 1.0993 1.0969 1.1015 1.1117 1.1013 1.3651 1.3659 1.3798 1.449 1.3543 1.3809 1.0858 1.0859 1.4464 1.0964 1.0986 1.0975 1.0988 1.0948 1.099 1.5632 1.5371 1.541 1.1061 1.5348 1.5312 1.1032 1.1027 1.102 1.1008 1.1037 1.105 1.0996 1.1016 1.1021 1.1024 1.1019 1.0976 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 2 2 2 15 15 16 4 4 8 3 3 3 5 5 6 4 2 2 2 3 3 9 3 3 3 12 12 13 1 1 17 16 16 19 19 19 20 17 17 18 16 16 18 17 17 17 24 24 25 20 20 20 28 28 29 1 1 1 32 32 34 31 31 31 33 33 42 31 31 31 35 35 36 31 31 31 39 39 40 32 32 32 43 43 44 32 32 32 47 47 48 5 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 5 8 8 8 8 8 8 11 11 11 11 11 11 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 32 32 32 32 32 32 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 46 46 46 46 46 46 49 15 16 31 16 31 31 8 11 11 5 6 7 6 7 7 49 3 9 10 9 10 10 12 13 14 13 14 14 17 20 20 19 23 23 20 22 22 18 21 21 18 27 27 24 25 26 25 26 26 28 29 30 29 30 30 32 34 38 34 38 38 33 42 46 42 46 46 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 47 48 49 48 49 49 46 104.6703 102.9753 108.7625 106.9886 111.6677 120.3896 114.6755 113.9691 115.118 112.6223 109.7582 110.0503 107.5521 108.7397 107.9811 97.707 107.4122 106.1578 102.4298 113.3261 113.5472 112.9113 109.8299 113.2791 110.1759 107.8454 107.7209 107.8052 125.5023 129.5607 104.3608 110.9589 124.6228 124.4183 106.9254 130.7847 122.2885 106.8961 122.4483 130.6537 110.8561 125.3784 123.5696 109.841 110.8967 108.6926 108.282 109.6081 109.5079 109.3164 108.3421 111.4148 109.2285 109.4536 109.0506 109.535 112.6498 107.3216 108.7709 111.3917 107.176 105.2849 114.5647 113.9796 106.7964 106.6302 108.969 112.3027 111.2086 111.7601 106.2667 106.9615 108.0469 111.8724 110.201 112.7704 107.1028 107.914 106.6858 112.7069 110.3623 111.551 107.1842 107.7353 107.0343 111.4119 110.4476 111.8961 107.1756 107.5162 108.201 163.7377 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A93 A94 1 1 2 2 8 8 5 5 -1 -2 170.3593 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.2859 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 15 15 15 16 16 16 31 31 31 2 2 15 15 31 31 2 2 2 15 15 15 16 16 16 8 8 8 11 11 11 4 4 4 11 11 11 4 4 4 8 8 8 3 6 7 4 1 1 20 20 1 1 17 17 16 16 23 23 16 16 16 19 19 19 20 20 22 22 19 19 22 22 16 16 16 18 18 18 1 1 1 34 34 34 38 38 38 1 1 1 32 32 32 38 38 38 1 1 1 32 32 32 34 34 34 31 31 31 33 33 33 46 46 46 31 31 31 33 33 33 42 42 42 32 47 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 46 46 46 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 31 31 31 31 31 31 31 31 31 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 11 11 5 5 5 49 17 17 17 17 20 20 20 20 19 19 19 19 23 23 23 23 23 23 19 19 19 19 20 20 20 20 27 27 27 27 27 27 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42 46 46 46 46 46 46 46 46 46 49 49 49 3 9 10 3 9 10 3 9 10 17 20 17 20 17 20 32 34 38 32 34 38 32 34 38 5 6 7 5 6 7 2 9 10 2 9 10 12 13 14 12 13 14 49 49 49 46 19 23 19 23 18 27 18 27 18 21 18 21 24 25 26 24 25 26 17 21 17 21 16 27 16 27 28 29 30 28 29 30 33 42 46 33 42 46 33 42 46 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 43 44 45 43 44 45 43 44 45 47 48 49 47 48 49 47 48 49 5 5 5 -54.0331 -176.9894 63.6099 56.4919 -66.4644 174.1349 -171.4121 65.6316 -53.7691 -124.5661 45.3323 -14.5584 155.34 114.2509 -75.8507 41.508 -79.692 162.5765 -73.5013 165.2987 47.5672 159.81 38.61 -79.1215 -67.7446 52.046 170.7492 67.9379 -172.2715 -53.5683 66.0393 -177.0347 -46.4643 -69.1263 47.7998 178.3702 173.4717 -65.8788 54.9673 -51.0471 69.6024 -169.5515 80.8129 -40.246 -156.939 -132.0552 171.7755 -8.2381 -0.2008 179.7856 -171.6584 3.3877 -0.1343 174.9118 0.4622 -179.9981 -179.5242 0.0155 -44.4797 75.1726 -164.3945 135.5049 -104.8428 15.5901 -0.5212 179.9908 179.9206 0.4326 0.4195 -174.7332 -179.9762 4.8712 -136.3428 -17.4043 102.556 38.0995 157.038 -83.0017 -64.793 178.1874 51.7118 58.7222 -58.2974 175.227 176.6338 59.6141 -66.8615 -170.3195 -51.3774 69.4658 68.046 -173.0119 -52.1686 -52.5022 66.4399 -172.7168 -59.4936 59.5437 178.6381 60.3976 179.4349 -61.4707 179.2665 -61.6962 57.3982 55.1694 174.9659 -66.1827 -60.9818 58.8147 177.666 -175.808 -56.0115 62.8399 63.571 -177.4343 -56.8287 179.291 -61.7144 58.8912 -65.7752 53.2194 173.825 39.2956 -83.3495 161.1993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.05715 0.00008 0.00041 0.00129 0.00146 0.00223 0.00246 0.00253 0.00296 0.00473 0.00507 0.00597 0.00627 0.00656 0.00798 0.00964 0.01163 0.01299 0.01413 0.01463 0.01661 0.01943 0.02100 0.02713 0.02818 0.03188 0.03601 0.03762 0.03870 0.03943 0.04017 0.04197 0.04318 0.04424 0.04478 0.04523 0.04534 0.04609 0.04642 0.04654 0.04747 0.04868 0.04970 0.05021 0.05474 0.05666 0.05788 0.05952 0.05960 0.05972 0.06131 0.06193 0.06219 0.06465 0.07561 0.08591 0.09312 0.09737 0.09845 0.10181 0.10231 0.10596 0.11357 0.11516 0.11789 0.11926 0.12114 0.12897 0.13076 0.13354 0.13381 0.13706 0.14074 0.14156 0.14496 0.14668 0.14993 0.15209 0.15761 0.16181 0.17015 0.17512 0.17652 0.17844 0.18062 0.18529 0.18728 0.19136 0.20029 0.20654 0.21063 0.21520 0.22037 0.22211 0.25325 0.27392 0.27691 0.28173 0.28774 0.30063 0.31126 0.31463 0.31701 0.32099 0.33097 0.33164 0.33558 0.33629 0.33729 0.33834 0.33879 0.33905 0.34019 0.34064 0.34092 0.34170 0.34181 0.34250 0.34279 0.34352 0.34467 0.34515 0.34580 0.34765 0.35152 0.35237 0.35273 0.35488 0.35875 0.37513 0.37723 0.38212 0.38320 0.38897 0.39694 0.41806 0.43078 0.43952 0.46409 0.48612 0.58189 R5 R1 D14 D15 A17 1 -0.83654 0.42702 0.11927 0.10218 0.09112 R3 A16 A6 D10 D33 Angle between quadratic step and forces= 84.05 degrees. 1 2 0.00024578 0.00000024 0.00000009 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.64627 2.31676 2.97966 3.11238 2.92812 2.72830 2.66139 2.72276 2.09689 2.07975 2.08107 5.83797 2.07746 2.07275 2.08158 2.10079 2.08113 2.57962 2.58121 2.60745 2.73829 2.55917 2.60957 2.05188 2.05209 2.73335 2.07184 2.07609 2.07399 2.07647 2.06890 2.07687 2.95396 2.90469 2.91213 2.09023 2.90037 2.89363 2.08468 2.08379 2.08254 2.08016 2.08569 2.08806 2.07797 2.08177 2.08275 2.08314 2.08236 2.07417 1.82684 1.79726 1.89826 1.86730 1.94897 2.10119 2.00146 1.98914 2.00919 1.96563 1.91564 1.92074 1.87714 1.89787 1.88463 1.70531 1.87470 1.85280 1.78774 1.97791 1.98177 1.97067 1.91689 1.97709 1.92293 1.88226 1.88008 1.88156 2.19043 2.26126 1.82144 1.93660 2.17508 2.17151 1.86620 2.28262 2.13434 1.86569 2.13713 2.28034 1.93480 2.18827 2.15670 1.91709 1.93551 1.89704 1.88988 1.91302 1.91127 1.90793 1.89093 1.94455 1.90640 1.91033 1.90329 1.91175 1.96611 1.87312 1.89841 1.94415 1.87057 1.83757 1.99953 1.98932 1.86395 1.86105 1.90187 1.96005 1.94096 1.95058 1.85470 1.86683 1.88577 1.95254 1.92337 1.96822 1.86930 1.88345 1.86202 1.96711 1.92619 1.94693 1.87072 1.88034 1.86810 1.94450 1.92767 1.95296 1.87057 1.87651 1.88846 2.85776 2.97333 3.04186 -0.94306 -3.08905 1.11020 0.98597 -1.16002 3.03923 -2.99171 1.14549 -0.93845 -2.17409 0.79120 -0.25409 2.71119 1.99405 -1.32385 0.72445 -1.39089 2.83749 -1.28284 2.88501 0.83020 2.78921 0.67387 -1.38093 -1.18237 0.90837 2.98014 1.18574 -3.00671 -0.93494 1.15260 -3.08984 -0.81095 -1.20648 0.83426 3.11315 3.02765 -1.14980 0.95936 -0.89094 1.21479 -2.95923 1.41045 -0.70243 -2.73910 -2.30480 2.99805 -0.14378 -0.00350 3.13785 -2.99601 0.05913 -0.00234 3.05279 0.00807 -3.14156 -3.13329 0.00027 -0.77632 1.31201 -2.86923 2.36501 -1.82985 0.27210 -0.00910 3.14143 3.14021 0.00755 0.00732 -3.04967 -3.14118 0.08502 -2.37963 -0.30376 1.78994 0.66496 2.74083 -1.44865 -1.13085 3.10996 0.90254 1.02490 -1.01748 3.05829 3.08284 1.04046 -1.16695 -2.97264 -0.89671 1.21241 1.18763 -3.01963 -0.91051 -0.91634 1.15960 -3.01448 -1.03836 1.03923 3.11782 1.05414 3.13173 -1.07287 3.12879 -1.07680 1.00179 0.96289 3.05373 -1.15511 -1.06433 1.02651 3.10086 -3.06843 -0.97758 1.09676 1.10952 -3.09681 -0.99185 3.12922 -1.07712 1.02785 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0.00014 0.00013 0.00010 0.00012 0.00002 0.00001 0.00002 0.00003 0.00003 0.00004 -0.00004 -0.00005 -0.00004 0.00150 -0.00006 -0.00002 -0.00000 0.00004 0.00005 0.00000 0.00000 -0.00005 0.00000 -0.00000 -0.00004 -0.00004 0.00014 0.00014 0.00014 0.00019 0.00018 0.00019 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00000 0.00005 0.00007 0.00007 0.00007 0.00001 0.00001 0.00001 0.00015 0.00016 0.00016 0.00016 0.00017 0.00017 0.00016 0.00016 0.00017 0.00009 0.00009 0.00010 0.00009 0.00009 0.00010 0.00010 0.00010 0.00010 0.00010 0.00011 0.00010 0.00010 0.00010 0.00010 0.00009 0.00009 0.00009 0.00015 0.00015 0.00015 0.00015 0.00015 0.00015 0.00015 0.00014 0.00015 0.00024 0.00023 0.00023 0.00024 0.00023 0.00024 0.00024 0.00023 0.00023 -0.00143 -0.00143 -0.00143 -0.00007 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00082 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00015 0.00015 0.00013 0.00014 0.00014 0.00013 0.00014 0.00015 0.00011 0.00004 0.00008 0.00002 0.00015 0.00009 -0.00013 -0.00013 -0.00014 -0.00012 -0.00013 -0.00013 -0.00019 -0.00019 -0.00020 0.00012 0.00013 0.00012 0.00013 0.00014 0.00013 0.00015 0.00012 0.00014 0.00013 0.00010 0.00012 0.00002 0.00001 0.00002 0.00003 0.00003 0.00004 -0.00004 -0.00005 -0.00004 0.00150 -0.00006 -0.00002 -0.00000 0.00004 0.00005 0.00000 0.00000 -0.00005 0.00000 -0.00000 -0.00004 -0.00004 0.00014 0.00014 0.00014 0.00019 0.00018 0.00019 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00000 0.00005 0.00007 0.00007 0.00007 0.00001 0.00001 0.00001 0.00015 0.00016 0.00016 0.00016 0.00017 0.00017 0.00016 0.00016 0.00017 0.00009 0.00009 0.00010 0.00009 0.00009 0.00010 0.00010 0.00010 0.00010 0.00010 0.00011 0.00010 0.00010 0.00010 0.00010 0.00009 0.00009 0.00009 0.00015 0.00015 0.00015 0.00015 0.00015 0.00015 0.00015 0.00014 0.00015 0.00024 0.00023 0.00023 0.00024 0.00023 0.00024 0.00024 0.00023 0.00023 -0.00143 -0.00143 -0.00143 2.64620 2.31676 2.97965 3.11238 2.92811 2.72830 2.66138 2.72277 2.09689 2.07975 2.08107 5.83716 2.07747 2.07275 2.08158 2.10079 2.08113 2.57962 2.58121 2.60745 2.73829 2.55917 2.60957 2.05188 2.05209 2.73335 2.07183 2.07609 2.07399 2.07647 2.06890 2.07687 2.95396 2.90469 2.91213 2.09023 2.90037 2.89363 2.08468 2.08379 2.08254 2.08016 2.08569 2.08806 2.07796 2.08177 2.08275 2.08315 2.08236 2.07417 1.82684 1.79720 1.89824 1.86730 1.94898 2.10126 2.00146 1.98915 2.00919 1.96563 1.91565 1.92074 1.87714 1.89787 1.88462 1.70561 1.87468 1.85278 1.78775 1.97792 1.98178 1.97068 1.91689 1.97710 1.92293 1.88225 1.88009 1.88156 2.19043 2.26125 1.82144 1.93660 2.17508 2.17150 1.86620 2.28262 2.13434 1.86569 2.13712 2.28034 1.93480 2.18826 2.15669 1.91708 1.93551 1.89705 1.88988 1.91302 1.91127 1.90793 1.89093 1.94456 1.90639 1.91032 1.90329 1.91174 1.96612 1.87312 1.89841 1.94415 1.87057 1.83757 1.99953 1.98932 1.86394 1.86106 1.90186 1.96004 1.94096 1.95059 1.85471 1.86683 1.88577 1.95254 1.92337 1.96821 1.86930 1.88346 1.86202 1.96710 1.92619 1.94694 1.87072 1.88034 1.86810 1.94449 1.92767 1.95298 1.87057 1.87651 1.88846 2.85806 2.97335 3.04188 -0.94292 -3.08890 1.11035 0.98609 -1.15989 3.03937 -2.99157 1.14563 -0.93830 -2.17398 0.79124 -0.25401 2.71121 1.99421 -1.32376 0.72432 -1.39102 2.83736 -1.28296 2.88488 0.83007 2.78902 0.67368 -1.38113 -1.18225 0.90850 2.98026 1.18587 -3.00657 -0.93481 1.15275 -3.08972 -0.81081 -1.20635 0.83436 3.11327 3.02768 -1.14979 0.95938 -0.89090 1.21482 -2.95920 1.41041 -0.70247 -2.73914 -2.30330 2.99799 -0.14380 -0.00351 3.13789 -2.99595 0.05913 -0.00234 3.05274 0.00807 -3.14156 -3.13332 0.00023 -0.77617 1.31215 -2.86908 2.36519 -1.82967 0.27229 -0.00910 3.14144 3.14020 0.00755 0.00732 -3.04962 -3.14117 0.08507 -2.37956 -0.30370 1.79001 0.66498 2.74084 -1.44864 -1.13070 3.11012 0.90270 1.02506 -1.01731 3.05846 3.08300 1.04063 -1.16679 -2.97255 -0.89661 1.21251 1.18772 -3.01953 -0.91042 -0.91624 1.15969 -3.01437 -1.03825 1.03934 3.11793 1.05424 3.13183 -1.07277 3.12888 -1.07671 1.00188 0.96304 3.05388 -1.15496 -1.06418 1.02666 3.10101 -3.06828 -0.97744 1.09691 1.10976 -3.09658 -0.99162 3.12946 -1.07688 1.02808 -1.14776 0.92908 3.03405 0.68441 -1.45615 2.81203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000931 0.000246 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.228310e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 3 3 3 4 4 4 5 8 8 11 11 11 16 16 17 17 18 18 18 19 20 23 23 23 27 27 27 31 31 31 32 32 32 34 34 34 38 38 38 42 42 42 46 46 46 2 15 16 31 8 4 8 11 5 6 7 49 9 10 12 13 14 17 20 19 23 19 20 22 21 27 24 25 26 28 29 30 32 34 38 33 42 46 35 36 37 39 40 41 43 44 45 47 48 49 1.4003 1.226 1.5768 1.647 1.5495 1.4438 1.4083 1.4408 1.1096 1.1006 1.1013 3.0893 1.0993 1.0969 1.1015 1.1117 1.1013 1.3651 1.3659 1.3798 1.449 1.3543 1.3809 1.0858 1.0859 1.4464 1.0964 1.0986 1.0975 1.0988 1.0948 1.099 1.5632 1.5371 1.541 1.1061 1.5348 1.5312 1.1032 1.1027 1.102 1.1008 1.1037 1.105 1.0996 1.1016 1.1021 1.1024 1.1019 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 2 2 2 15 15 16 4 4 8 3 3 3 5 5 6 4 2 2 2 3 3 9 3 3 3 12 12 13 1 1 17 16 16 19 19 19 20 17 17 18 16 16 18 17 17 17 24 24 25 20 20 20 28 28 29 1 1 1 32 32 34 31 31 31 33 33 42 31 31 31 35 35 36 31 31 31 39 39 40 32 32 32 43 43 44 32 32 32 47 47 48 5 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 5 8 8 8 8 8 8 11 11 11 11 11 11 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 32 32 32 32 32 32 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 46 46 46 46 46 46 49 15 16 31 16 31 31 8 11 11 5 6 7 6 7 7 49 3 9 10 9 10 10 12 13 14 13 14 14 17 20 20 19 23 23 20 22 22 18 21 21 18 27 27 24 25 26 25 26 26 28 29 30 29 30 30 32 34 38 34 38 38 33 42 46 42 46 46 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 47 48 49 48 49 49 46 104.6703 102.9753 108.7625 106.9886 111.6677 120.3896 114.6755 113.9691 115.118 112.6223 109.7582 110.0503 107.5521 108.7397 107.9811 97.707 107.4122 106.1578 102.4298 113.3261 113.5472 112.9113 109.8299 113.2791 110.1759 107.8454 107.7209 107.8052 125.5023 129.5607 104.3608 110.9589 124.6228 124.4183 106.9254 130.7847 122.2885 106.8961 122.4483 130.6537 110.8561 125.3784 123.5696 109.841 110.8967 108.6926 108.282 109.6081 109.5079 109.3164 108.3421 111.4148 109.2285 109.4536 109.0506 109.535 112.6498 107.3216 108.7709 111.3917 107.176 105.2849 114.5647 113.9796 106.7964 106.6302 108.969 112.3027 111.2086 111.7601 106.2667 106.9615 108.0469 111.8724 110.201 112.7704 107.1028 107.914 106.6858 112.7069 110.3623 111.551 107.1842 107.7353 107.0343 111.4119 110.4476 111.8961 107.1756 107.5162 108.201 163.7377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A93 1 2 8 5 -1 170.3593 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 15 15 15 16 16 16 31 31 31 2 2 15 15 31 31 2 2 2 15 15 15 16 16 16 8 8 8 11 11 11 4 4 4 11 11 11 4 4 4 8 8 8 3 6 7 4 1 1 20 20 1 1 17 17 16 16 23 23 16 16 16 19 19 19 20 20 22 22 19 19 22 22 16 16 16 18 18 18 1 1 1 34 34 34 38 38 38 1 1 1 32 32 32 38 38 38 1 1 1 32 32 32 34 34 34 31 31 31 33 33 33 46 46 46 31 31 31 33 33 33 42 42 42 32 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 46 46 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 31 31 31 31 31 31 31 31 31 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 11 11 5 5 5 49 17 17 17 17 20 20 20 20 19 19 19 19 23 23 23 23 23 23 19 19 19 19 20 20 20 20 27 27 27 27 27 27 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42 46 46 46 46 46 46 46 46 46 49 49 3 9 10 3 9 10 3 9 10 17 20 17 20 17 20 32 34 38 32 34 38 32 34 38 5 6 7 5 6 7 2 9 10 2 9 10 12 13 14 12 13 14 49 49 49 46 19 23 19 23 18 27 18 27 18 21 18 21 24 25 26 24 25 26 17 21 17 21 16 27 16 27 28 29 30 28 29 30 33 42 46 33 42 46 33 42 46 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 43 44 45 43 44 45 43 44 45 47 48 49 47 48 49 47 48 49 5 5 -54.0331 -176.9894 63.6099 56.4919 -66.4644 174.1349 -171.4121 65.6316 -53.7691 -124.5661 45.3323 -14.5584 155.34 114.2509 -75.8507 41.508 -79.692 162.5765 -73.5013 165.2987 47.5672 159.81 38.61 -79.1215 -67.7446 52.046 170.7492 67.9379 -172.2715 -53.5683 66.0393 -177.0347 -46.4643 -69.1263 47.7998 178.3702 173.4717 -65.8788 54.9673 -51.0471 69.6024 -169.5515 80.8129 -40.246 -156.939 -132.0552 171.7755 -8.2381 -0.2008 179.7856 -171.6584 3.3877 -0.1343 174.9118 0.4622 -179.9981 -179.5242 0.0155 -44.4797 75.1726 -164.3945 135.5049 -104.8428 15.5901 -0.5212 179.9908 179.9206 0.4326 0.4195 -174.7332 -179.9762 4.8712 -136.3428 -17.4043 102.556 38.0995 157.038 -83.0017 -64.793 178.1874 51.7118 58.7222 -58.2974 175.227 176.6338 59.6141 -66.8615 -170.3195 -51.3774 69.4658 68.046 -173.0119 -52.1686 -52.5022 66.4399 -172.7168 -59.4936 59.5437 178.6381 60.3976 179.4349 -61.4707 179.2665 -61.6962 57.3982 55.1694 174.9659 -66.1827 -60.9818 58.8147 177.666 -175.808 -56.0115 62.8399 63.571 -177.4343 -56.8287 179.291 -61.7144 58.8912 -65.7752 53.2194 173.825 39.2956 -83.3495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 425 A 407 A 407 667 425 71 70 1481.1704895272 49 49 49 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0517020273 0.000000 1.400346 0.000000 3.566012 2.385455 0.000000 3.717295 2.907932 1.443756 0.000000 3.051293 2.654323 2.132640 1.109625 0.000000 4.085118 3.261496 2.090438 1.100554 1.782990 0.000000 4.675740 3.920745 2.094611 1.101253 1.796996 1.781086 0.000000 2.935845 1.549492 1.408346 2.401164 2.781787 2.618802 3.335552 0.000000 3.491288 2.134845 2.101930 3.371974 3.794570 3.636836 4.182155 1.099347 0.000000 3.301349 2.082223 2.102568 2.629426 3.058478 2.368094 3.619150 1.096854 1.830442 0.000000 3.922312 2.946482 1.440825 2.418789 2.793009 3.357695 2.641553 2.404604 2.641968 3.373125 0.000000 4.386700 3.306956 2.089526 3.360852 3.802768 4.164301 3.625712 2.618708 2.375070 3.642181 1.101526 0.000000 3.349175 2.729932 2.139601 2.786882 2.708339 3.804087 3.096885 2.810985 3.109422 3.812695 1.111692 1.788785 0.000000 4.849985 3.955908 2.093647 2.652888 3.132320 3.625498 2.395930 3.337100 3.621357 4.182493 1.101284 1.778952 1.788133 0.000000 1.225978 2.081723 3.677266 3.337429 2.450778 3.612534 4.232613 3.350681 4.174193 3.522949 4.195672 4.904032 3.653115 4.943963 0.000000 1.576768 2.332104 3.965523 4.254727 3.540231 4.943138 4.987445 3.688376 4.034316 4.393910 3.729563 4.131474 2.815399 4.568084 2.262486 0.000000 2.617171 3.467183 4.669719 4.663943 3.781759 5.448125 5.185801 4.720845 5.183215 5.419572 4.264788 4.836668 3.211398 4.853623 2.743700 1.365075 0.000000 3.799601 4.147487 5.058573 5.590676 5.043147 6.511145 6.021044 5.094624 5.116778 6.046821 4.160382 4.271353 3.135525 4.755377 4.445015 2.261805 2.196368 0.000000 3.778719 4.398266 5.285859 5.464273 4.716547 6.381556 5.821669 5.474609 5.751960 6.328675 4.513903 4.924423 3.403490 4.971133 4.070188 2.261582 1.379802 1.354255 0.000000 2.663706 2.928227 4.239380 4.887046 4.393757 5.678234 5.526109 3.977810 3.975711 4.872937 3.635778 3.707321 2.731103 4.484302 3.548997 1.365917 2.157334 1.380925 2.197691 0.000000 4.740206 5.395658 6.094932 6.135913 5.353273 7.082154 6.350130 6.427260 6.748983 7.272381 5.255960 5.722489 4.161679 5.535944 4.860298 3.287421 2.165854 2.220224 1.085920 3.266626 0.000000 4.772908 4.970014 5.681784 6.360006 5.927233 7.315098 6.714682 5.748671 5.601841 6.760235 4.615345 4.517877 3.701027 5.127758 5.489478 3.286953 3.265545 1.085808 2.221272 2.165146 2.770993 0.000000 3.110487 4.126310 5.238593 4.825392 3.770806 5.476784 5.283852 5.378329 6.054005 5.876795 5.078175 5.843115 4.121363 5.533849 2.651729 2.492168 1.449043 3.595348 2.502761 3.565828 2.795438 4.630736 0.000000 2.929759 4.167976 5.647200 5.216107 4.143786 5.690915 5.823153 5.551658 6.244831 5.896224 5.701513 6.427620 4.809578 6.275813 2.412650 2.723131 2.092889 4.219925 3.286237 3.944908 3.674514 5.276828 1.096368 0.000000 3.237893 4.003343 4.706933 4.052822 2.973225 4.682971 4.410204 5.042912 5.851469 5.472421 4.673030 5.578858 3.850496 5.001162 2.476757 2.927672 2.107684 4.159079 3.133078 4.042035 3.399572 5.181569 1.098618 1.778951 0.000000 4.169189 5.177580 6.159601 5.720362 4.678190 6.421984 6.043697 6.398679 7.039204 6.941512 5.846375 6.600986 4.839930 6.183712 3.743591 3.351118 2.079334 3.890817 2.599377 4.205425 2.451019 4.812526 1.097509 1.792805 1.793535 0.000000 3.208579 2.999469 4.242649 5.235019 5.006497 5.924996 5.939229 3.706789 3.316955 4.613857 3.702272 3.375937 3.145813 4.667891 4.309163 2.499125 3.564819 2.491591 3.587653 1.446425 4.620740 2.777090 4.921957 5.187894 5.305963 5.631896 0.000000 4.084496 3.641183 4.280975 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4.852320 3.262895 3.969673 0.000000 2.622567 2.804956 4.860002 5.064753 4.726724 4.867156 6.162298 3.675334 4.041928 3.320444 5.710674 5.958534 5.519506 6.701952 3.064603 4.072662 5.165423 6.154628 6.313141 4.851675 7.289123 7.005345 5.437350 4.878151 5.510973 6.480484 4.765225 5.692182 3.928386 4.973678 1.563166 0.000000 2.814858 2.464001 4.306608 4.776684 4.657559 4.597564 5.869897 2.977951 3.147638 2.634464 5.169744 5.266306 5.138522 6.191879 3.459910 4.157847 5.390039 6.060287 6.411597 4.697137 7.442902 6.812600 5.876787 5.492848 5.892518 6.942791 4.331267 5.140235 3.355566 4.596875 2.139758 1.106104 0.000000 2.650491 3.214006 5.536467 6.086928 5.619135 6.319367 7.098756 4.443150 4.408874 4.692655 5.788952 5.798760 5.286202 6.854660 3.698878 3.172971 4.333555 4.668045 5.112683 3.448640 6.119223 5.343891 5.074049 4.626107 5.584412 5.935359 3.249368 4.319223 2.874723 2.995153 1.537096 2.520414 2.676491 0.000000 3.621973 4.225326 6.553865 7.068138 6.593346 7.207870 8.105512 5.391368 5.326885 5.508886 6.871860 6.854764 6.388629 7.943061 4.545348 4.196518 5.261701 5.617852 6.035252 4.472076 6.995773 6.245686 5.886683 5.299446 6.450072 6.695855 4.227127 5.275113 3.885648 3.784568 2.206051 2.854497 3.158862 1.103168 0.000000 2.832447 3.568747 5.804201 6.364988 5.809176 6.763096 7.295281 4.892699 4.835805 5.335396 5.798848 5.801230 5.130711 6.821608 3.895375 2.773917 3.784996 3.886642 4.364420 2.845501 5.330593 4.512998 4.667188 4.317531 5.341353 5.396209 2.848953 3.927703 2.866109 2.451958 2.192016 3.495198 3.658280 1.102692 1.764763 0.000000 2.987038 3.053710 5.168212 5.943686 5.667465 6.171586 6.948685 3.976421 3.705363 4.271141 5.412183 5.245239 5.070524 6.508733 4.136605 3.495588 4.795928 4.784704 5.453111 3.482335 6.513438 5.331619 5.699671 5.401616 6.103670 6.599774 2.841580 3.797497 2.276044 2.594388 2.198428 2.715827 2.406278 1.102032 1.772225 1.784189 0.000000 2.568802 3.765499 6.030276 5.987406 5.211070 6.086595 6.963290 5.202103 5.664252 5.213134 6.490826 6.900679 5.869763 7.407305 2.783220 3.418932 4.027481 5.404083 5.202130 4.435979 5.995566 6.351446 4.005567 3.133682 4.474396 4.833886 4.951799 6.017102 4.613627 4.998141 1.541034 2.564278 3.477795 2.477187 2.681793 2.780619 3.459513 0.000000 2.801044 3.971451 6.015050 5.713477 4.873779 5.715182 6.646231 5.326727 5.971131 5.217527 6.601204 7.159308 6.018157 7.427323 2.517191 3.796331 4.197320 5.900869 5.495305 5.001314 6.198522 6.919735 3.819497 2.863523 4.096890 4.654881 5.653252 6.666272 5.254688 5.856512 2.202361 2.837223 3.833976 3.461856 3.718242 3.795473 4.346520 1.100774 0.000000 2.777465 4.119509 6.336017 6.312115 5.445824 6.581095 7.207649 5.648908 6.070606 5.845978 6.567166 6.979083 5.792939 7.443164 3.035258 3.087689 3.445595 4.796306 4.498665 4.041700 5.208691 5.728064 3.454034 2.594491 4.155860 4.126532 4.768545 5.819345 4.677289 4.757672 2.183482 3.523915 4.305051 2.726313 3.005655 2.570300 3.774074 1.103701 1.773259 0.000000 3.572128 4.649288 6.959201 6.966539 6.241727 6.979368 7.973237 6.009901 6.382661 5.926006 7.467068 7.801948 6.884035 8.419498 3.844803 4.414315 5.052372 6.279782 6.154208 5.298963 6.935161 7.163197 5.036943 4.110585 5.545285 5.791367 5.657130 6.748393 5.305264 5.528430 2.216705 2.861066 3.827032 2.729724 2.464628 3.142879 3.727451 1.104951 1.783497 1.771832 0.000000 4.032652 4.294042 6.322630 6.552586 6.236211 6.258833 7.650820 5.064613 5.276441 4.612789 7.180672 7.335640 6.999238 8.192577 4.469458 5.366059 6.438750 7.351026 7.554614 6.054128 8.520768 8.148082 6.670043 5.966207 6.845436 7.653873 5.841096 6.802354 5.051645 5.808621 2.606508 1.534809 2.135475 3.032969 2.774042 4.084622 3.269197 3.101119 3.467346 4.113931 2.807011 0.000000 4.395408 4.648292 6.760881 7.177361 6.878791 6.990039 8.276453 5.440260 5.448006 5.136257 7.471888 7.487078 7.255096 8.532988 5.061069 5.521160 6.661753 7.290729 7.645319 5.998925 8.637679 7.986164 7.070669 6.398182 7.373551 8.013859 5.618393 6.579913 4.909523 5.393399 2.865362 2.206295 2.510298 2.692166 2.154985 3.726573 2.827303 3.433750 4.072291 4.280883 3.000168 1.099612 0.000000 4.800587 4.819101 6.575568 6.797539 6.625047 6.348502 7.883161 5.296210 5.490168 4.657083 7.575240 7.704346 7.542276 8.556520 5.152180 6.217719 7.319661 8.218350 8.451057 6.885782 9.431138 8.999836 7.527397 6.856936 7.587611 8.545187 6.567285 7.451687 5.676094 6.589523 3.550711 2.178496 2.462300 3.999041 3.764725 5.083529 4.029846 4.123193 4.335763 5.169032 3.845586 1.101623 1.771580 0.000000 4.407261 4.937299 7.025144 7.080834 6.631277 6.775748 8.159617 5.862208 6.188379 5.409519 7.872980 8.127660 7.594793 8.853604 4.654274 5.707185 6.618415 7.746218 7.793767 6.532295 8.687203 8.599998 6.653332 5.814154 6.874230 7.570930 6.513554 7.531074 5.820691 6.452267 2.932659 2.193877 3.073384 3.506488 3.101050 4.428767 4.015239 2.843180 3.063167 3.870551 2.288771 1.102144 1.778264 1.771905 0.000000 3.026944 3.129436 4.690510 4.491784 4.154398 4.050350 5.542919 3.758611 4.449996 3.128396 5.775540 6.241782 5.682487 6.619968 2.856331 4.600889 5.468825 6.818411 6.745876 5.608761 7.629889 7.759031 5.410836 4.854925 5.216650 6.467694 5.740520 6.581259 4.881023 6.153849 2.594948 1.531243 2.130171 3.913633 4.300965 4.759324 4.149373 3.160325 2.855821 4.147573 3.591415 2.495640 3.477476 2.707007 2.780913 0.000000 3.422272 3.883062 5.496686 5.096630 4.578190 4.673406 6.087170 4.699951 5.447928 4.137472 6.517205 7.076481 6.300610 7.312705 2.999644 4.915278 5.582998 7.175270 6.926430 6.062655 7.722875 8.173335 5.272538 4.556326 5.114493 6.256447 6.388309 7.291313 5.639585 6.751746 2.896192 2.189142 3.068427 4.306649 4.566098 5.060223 4.777932 2.882247 2.274440 3.873970 3.226428 2.802677 3.831240 3.123303 2.636715 1.102353 0.000000 4.027241 3.871557 5.104343 4.926738 4.794268 4.280012 5.944328 4.135998 4.760583 3.274558 6.328489 6.735047 6.400540 7.139067 3.880920 5.601942 6.515029 7.776573 7.768838 6.527523 8.667275 8.679489 6.469624 5.936143 6.201685 7.529841 6.505634 7.284901 5.556313 6.910724 3.544361 2.176675 2.477391 4.693127 4.971120 5.634568 4.770718 4.153285 3.856161 5.185297 4.416825 2.685314 3.702163 2.426841 3.053493 1.101939 1.773942 0.000000 2.634263 2.536398 3.764160 3.419741 3.089323 3.002254 4.456545 3.050254 3.925808 2.477819 4.887834 5.468847 4.836937 5.655707 2.247569 4.148203 4.933042 6.324894 6.194459 5.186511 7.046853 7.277729 4.861918 4.490717 4.500220 5.936493 5.423662 6.161504 4.582512 6.015266 2.849633 2.191572 2.477847 4.230758 4.846339 4.930589 4.391393 3.544205 3.161211 4.356192 4.230217 3.469031 4.350366 3.703427 3.816813 1.097604 1.774330 1.781735 0.000000 C14H31BN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9808999999999 AuxInfo=1/0/N:42,46,34,38,23,27,19,18,32,16,31,1,17,20;8,4,11,3/E:(1,2)(3,4)(5,6)(7,8)(13,14);(2,3)/CRV:7.3,8.3,10.3,12.4;1.3/rA:49nB4HNCHHHC3HHCHHHHC3NC3C3NHHCHHHCHHHCCHCHHHCHHHCHHHCHHH/rB:s1;;s3;s4;s4;s4;s3;s8;s8;s3;s11;s11;s11;s1;s1;s16;;s17s18;s16s18;s19;s18;s17;s23;s23;s23;s20;s27;s27;s27;s1;s31;s32;s31;s34;s34;s34;s31;s38;s38;s38;s32;s42;s42;s42;s32;s46;s46;s46;/rC:.3775,-.158,.3797;.1736,1.0512,-.2966;-1.187,3.0042,-.1393;-1.0825,3.1359,1.2946;-1.0066,2.1556,1.8088;-.1827,3.7155,1.5504;-1.9579,3.6754,1.6889;-.028,2.5125,-.7706;-.1136,2.4699,-1.8658;.895,2.9997,-.433;-2.4233,2.4131,-.5844;-2.4816,2.4519,-1.6837;-2.5396,1.3519,-.2742;-3.28,2.9771,-.1832;.376,.1465,1.5673;-.9595,-.9472,.1048;-1.7828,-1.4692,1.0604;-2.8691,-1.7158,-.8324;-2.9546,-1.936,.5011;-1.651,-1.1074,-1.0622;-3.7431,-2.3896,1.0941;-3.5694,-1.9328,-1.6334;-1.4702,-1.527,2.4742;-.438,-1.8694,2.6134;-1.5703,-.5363,2.9384;-2.16,-2.23,2.9585;-1.2355,-.6127,-2.3564;-2.0985,-.1654,-2.8687;-.47,.1547,-2.2024;-.8173,-1.4169,-2.978;1.827,-.787,-.085;2.8885,.3569,-.1748;2.5378,1.0169,-.9901;1.7537,-1.5016,-1.4439;2.6748,-2.0647,-1.671;.9304,-2.2348,-1.4652;1.5992,-.7906,-2.2716;2.2261,-1.8433,.9637;2.3141,-1.4082,1.971;1.4593,-2.6352,1.018;3.1821,-2.3432,.7247;4.2992,-.1105,-.5584;4.3167,-.6795,-1.4992;4.9676,.7554,-.6893;4.7428,-.7451,.226;2.9767,1.2243,1.084;3.3098,.6366,1.9551;3.707,2.037,.9411;2.0087,1.6742,1.3396; 0.4429227 0.3206488 0.2543213 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= 425 425 425 425 425 MxSgAt= 49 MxSgA2= 49. 1 open 1 1 1 -740.432319558496 -740.432319558 1 0.7606 7.313247166338e+02 -4.673976688963e+03 1.721100865271e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572491680 LenY= 1572310614 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. 0.7606 Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14813 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 4.74D-14 1.00D-09 XBig12= 1.97D+02 6.25D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 4.74D-14 1.00D-09 XBig12= 1.79D+01 6.14D-01. 147 vectors produced by pass 2 Test12= 4.74D-14 1.00D-09 XBig12= 6.86D-01 1.18D-01. 147 vectors produced by pass 3 Test12= 4.74D-14 1.00D-09 XBig12= 1.23D-02 2.28D-02. 147 vectors produced by pass 4 Test12= 4.74D-14 1.00D-09 XBig12= 1.48D-04 1.85D-03. 147 vectors produced by pass 5 Test12= 4.74D-14 1.00D-09 XBig12= 1.30D-06 1.07D-04. 141 vectors produced by pass 6 Test12= 4.74D-14 1.00D-09 XBig12= 1.02D-08 7.45D-06. 57 vectors produced by pass 7 Test12= 4.74D-14 1.00D-09 XBig12= 7.52D-11 7.10D-07. 3 vectors produced by pass 8 Test12= 4.74D-14 1.00D-09 XBig12= 6.26D-13 4.89D-08. 3 vectors produced by pass 9 Test12= 4.74D-14 1.00D-09 XBig12= 5.27D-15 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 1086 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.60 Bohr**3. 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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) 0 2-A -740.4323196 0.760589 0. 0.750052 1.942E-9 1.074E-6 0.4385137 0.4611997 -739.9711199 -739.9701757 -740.0459497 3.8534245,-8.0323382,4.1789137,-1.8682556,1.0055181,2.1600051 C01 [X(C14H31B1N3)] 2.2840843 -0.7372259 0.428766 -0.6894568 -0.3018849 -0.1991988 -0.4791529 0.2771455 -0.142716 -0.4193829 -0.0231934 0.1316649 0.2559546 0.0006233 0.1038783 0.8049019 -0.0876878 0.2171836 0.3185471 -0.0561343 0.0141594 -0.4379555 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Gaussian 16 27-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 141 C1[X(C14H31BN3)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9808999999999 AuxInfo=1/0/N:42,46,34,38,23,27,19,18,32,16,31,1,17,20;8,4,11,3/E:(1,2)(3,4)(5,6)(7,8)(13,14);(2,3)/CRV:7.3,8.3,10.3,12.4;1.3/rA:49nB4HNCHHHC3HHCHHHHC3NC3C3NHHCHHHCHHHCCHCHHHCHHHCHHHCHHH/rB:s1;;s3;s4;s4;s4;s3;s8;s8;s3;s11;s11;s11;s1;s1;s16;;s17s18;s16s18;s19;s18;s17;s23;s23;s23;s20;s27;s27;s27;s1;s31;s32;s31;s34;s34;s34;s31;s38;s38;s38;s32;s42;s42;s42;s32;s46;s46;s46;/rC:-.3132,.2955,.1646;-.8348,-.8763,-.3974;-1.1295,-3.1759,.1644;-1.5382,-2.9383,1.5285;-1.0435,-2.0505,1.9739;-2.6246,-2.767,1.567;-1.3107,-3.8189,2.1496;-1.5571,-2.1994,-.756;-1.2785,-2.4284,-1.7945;-2.6144,-1.9281,-.6475;.2454,-3.5845,.0279;.4516,-3.8588,-1.0188;.9699,-2.7942,.322;.442,-4.4705,.6516;-.7141,.2892,1.3232;1.2361,.0064,.2116;2.0208,.0692,1.3268;3.3085,-.7814,-.236;3.2866,-.415,1.0676;2.0513,-.5254,-.7467;4.0631,-.4511,1.8258;4.1045,-1.2063,-.84;1.5853,.5764,2.6124;1.022,1.5068,2.474;.934,-.1486,3.1195;2.4701,.7703,3.2321;1.6437,-.8864,-2.0868;2.0775,-1.8614,-2.3484;.5516,-.9606,-2.1065;1.9653,-.1339,-2.8204;-.8945,1.589,-.673;-2.4089,1.3681,-.9909;-2.4403,.4943,-1.6683;-.1418,1.8269,-1.9919;-.4164,2.7855,-2.4636;.948,1.8642,-1.8281;-.3492,1.0346,-2.7293;-.6806,2.8375,.2046;-1.2018,2.754,1.1706;.3928,2.969,.4253;-1.0201,3.7679,-.2853;-3.0808,2.5303,-1.7349;-2.5617,2.7939,-2.6677;-4.1165,2.2668,-2.0021;-3.1293,3.4369,-1.11;-3.2551,1.0048,.2325;-3.2675,1.8234,.9707;-4.2999,.818,-.0638;-2.8771,.108,.7399; chk=66_TMA_TS.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 11 1 14 12 1 1 1 12 1 1 12 1 1 1 1 12 14 12 12 14 1 1 12 1 1 1 12 1 1 1 12 12 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 2 0 1 1 1 0 1 1 0 1 1 1 1 0 2 0 0 2 1 1 0 1 1 1 0 1 1 1 0 0 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 2.7500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "66_TMA_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1113 A 992 A 992 1445 1113 71 70 1481.1704895272 49 49 49 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0517020273 0.000000 1.400346 0.000000 3.566012 2.385455 0.000000 3.717295 2.907932 1.443756 0.000000 3.051293 2.654323 2.132640 1.109625 0.000000 4.085118 3.261496 2.090438 1.100554 1.782990 0.000000 4.675740 3.920745 2.094611 1.101253 1.796996 1.781086 0.000000 2.935845 1.549492 1.408346 2.401164 2.781787 2.618802 3.335552 0.000000 3.491288 2.134845 2.101930 3.371974 3.794570 3.636836 4.182155 1.099347 0.000000 3.301349 2.082223 2.102568 2.629426 3.058478 2.368094 3.619150 1.096854 1.830442 0.000000 3.922312 2.946482 1.440825 2.418789 2.793009 3.357695 2.641553 2.404604 2.641968 3.373125 0.000000 4.386700 3.306956 2.089526 3.360852 3.802768 4.164301 3.625712 2.618708 2.375070 3.642181 1.101526 0.000000 3.349175 2.729932 2.139601 2.786882 2.708339 3.804087 3.096885 2.810985 3.109422 3.812695 1.111692 1.788785 0.000000 4.849985 3.955908 2.093647 2.652888 3.132320 3.625498 2.395930 3.337100 3.621357 4.182493 1.101284 1.778952 1.788133 0.000000 1.225978 2.081723 3.677266 3.337429 2.450778 3.612534 4.232613 3.350681 4.174193 3.522949 4.195672 4.904032 3.653115 4.943963 0.000000 1.576768 2.332104 3.965523 4.254727 3.540231 4.943138 4.987445 3.688376 4.034316 4.393910 3.729563 4.131474 2.815399 4.568084 2.262486 0.000000 2.617171 3.467183 4.669719 4.663943 3.781759 5.448125 5.185801 4.720845 5.183215 5.419572 4.264788 4.836668 3.211398 4.853623 2.743700 1.365075 0.000000 3.799601 4.147487 5.058573 5.590676 5.043147 6.511145 6.021044 5.094624 5.116778 6.046821 4.160382 4.271353 3.135525 4.755377 4.445015 2.261805 2.196368 0.000000 3.778719 4.398266 5.285859 5.464273 4.716547 6.381556 5.821669 5.474609 5.751960 6.328675 4.513903 4.924423 3.403490 4.971133 4.070188 2.261582 1.379802 1.354255 0.000000 2.663706 2.928227 4.239380 4.887046 4.393757 5.678234 5.526109 3.977810 3.975711 4.872937 3.635778 3.707321 2.731103 4.484302 3.548997 1.365917 2.157334 1.380925 2.197691 0.000000 4.740206 5.395658 6.094932 6.135913 5.353273 7.082154 6.350130 6.427260 6.748983 7.272381 5.255960 5.722489 4.161679 5.535944 4.860298 3.287421 2.165854 2.220224 1.085920 3.266626 0.000000 4.772908 4.970014 5.681784 6.360006 5.927233 7.315098 6.714682 5.748671 5.601841 6.760235 4.615345 4.517877 3.701027 5.127758 5.489478 3.286953 3.265545 1.085808 2.221272 2.165146 2.770993 0.000000 3.110487 4.126310 5.238593 4.825392 3.770806 5.476784 5.283852 5.378329 6.054005 5.876795 5.078175 5.843115 4.121363 5.533849 2.651729 2.492168 1.449043 3.595348 2.502761 3.565828 2.795438 4.630736 0.000000 2.929759 4.167976 5.647200 5.216107 4.143786 5.690915 5.823153 5.551658 6.244831 5.896224 5.701513 6.427620 4.809578 6.275813 2.412650 2.723131 2.092889 4.219925 3.286237 3.944908 3.674514 5.276828 1.096368 0.000000 3.237893 4.003343 4.706933 4.052822 2.973225 4.682971 4.410204 5.042912 5.851469 5.472421 4.673030 5.578858 3.850496 5.001162 2.476757 2.927672 2.107684 4.159079 3.133078 4.042035 3.399572 5.181569 1.098618 1.778951 0.000000 4.169189 5.177580 6.159601 5.720362 4.678190 6.421984 6.043697 6.398679 7.039204 6.941512 5.846375 6.600986 4.839930 6.183712 3.743591 3.351118 2.079334 3.890817 2.599377 4.205425 2.451019 4.812526 1.097509 1.792805 1.793535 0.000000 3.208579 2.999469 4.242649 5.235019 5.006497 5.924996 5.939229 3.706789 3.316955 4.613857 3.702272 3.375937 3.145813 4.667891 4.309163 2.499125 3.564819 2.491591 3.587653 1.446425 4.620740 2.777090 4.921957 5.187894 5.305963 5.631896 0.000000 4.084496 3.641183 4.280975 5.409598 5.334652 6.185525 5.961817 3.982535 3.448296 4.991103 3.460113 2.898431 3.037796 4.299140 5.089095 3.278786 4.151865 2.672852 3.901693 2.085911 4.832770 2.610200 5.549364 5.976172 5.842915 6.182452 1.098820 0.000000 2.735591 2.202249 3.590252 4.635908 4.514557 5.181282 5.454472 2.793727 2.366558 3.617690 3.396135 3.097137 3.071544 4.465256 3.863487 2.603290 3.873836 3.336371 4.225229 2.070611 5.296529 3.779858 5.069424 5.223994 5.302476 5.931062 1.094813 1.788409 0.000000 3.779767 3.776607 5.266928 6.249236 5.975922 6.873913 7.000852 4.575579 4.103581 5.377210 4.793480 4.405901 4.235912 5.760381 4.952551 3.121609 4.152565 2.983734 4.115953 2.112072 5.107678 3.106088 5.492243 5.622492 6.028796 6.140489 1.099033 1.794344 1.786608 0.000000 1.647000 2.481380 4.843582 5.075219 4.502693 5.194809 6.114318 3.846811 4.188613 3.915180 5.343701 5.622249 4.865993 6.344975 2.388868 2.797547 3.848066 4.845064 4.952421 3.626790 5.914704 5.729814 4.238913 3.685530 4.554677 5.219244 3.816851 4.852320 3.262895 3.969673 0.000000 2.622567 2.804956 4.860002 5.064753 4.726724 4.867156 6.162298 3.675334 4.041928 3.320444 5.710674 5.958534 5.519506 6.701952 3.064603 4.072662 5.165423 6.154628 6.313141 4.851675 7.289123 7.005345 5.437350 4.878151 5.510973 6.480484 4.765225 5.692182 3.928386 4.973678 1.563166 0.000000 2.814858 2.464001 4.306608 4.776684 4.657559 4.597564 5.869897 2.977951 3.147638 2.634464 5.169744 5.266306 5.138522 6.191879 3.459910 4.157847 5.390039 6.060287 6.411597 4.697137 7.442902 6.812600 5.876787 5.492848 5.892518 6.942791 4.331267 5.140235 3.355566 4.596875 2.139758 1.106104 0.000000 2.650491 3.214006 5.536467 6.086928 5.619135 6.319367 7.098756 4.443150 4.408874 4.692655 5.788952 5.798760 5.286202 6.854660 3.698878 3.172971 4.333555 4.668045 5.112683 3.448640 6.119223 5.343891 5.074049 4.626107 5.584412 5.935359 3.249368 4.319223 2.874723 2.995153 1.537096 2.520414 2.676491 0.000000 3.621973 4.225326 6.553865 7.068138 6.593346 7.207870 8.105512 5.391368 5.326885 5.508886 6.871860 6.854764 6.388629 7.943061 4.545348 4.196518 5.261701 5.617852 6.035252 4.472076 6.995773 6.245686 5.886683 5.299446 6.450072 6.695855 4.227127 5.275113 3.885648 3.784568 2.206051 2.854497 3.158862 1.103168 0.000000 2.832447 3.568747 5.804201 6.364988 5.809176 6.763096 7.295281 4.892699 4.835805 5.335396 5.798848 5.801230 5.130711 6.821608 3.895375 2.773917 3.784996 3.886642 4.364420 2.845501 5.330593 4.512998 4.667188 4.317531 5.341353 5.396209 2.848953 3.927703 2.866109 2.451958 2.192016 3.495198 3.658280 1.102692 1.764763 0.000000 2.987038 3.053710 5.168212 5.943686 5.667465 6.171586 6.948685 3.976421 3.705363 4.271141 5.412183 5.245239 5.070524 6.508733 4.136605 3.495588 4.795928 4.784704 5.453111 3.482335 6.513438 5.331619 5.699671 5.401616 6.103670 6.599774 2.841580 3.797497 2.276044 2.594388 2.198428 2.715827 2.406278 1.102032 1.772225 1.784189 0.000000 2.568802 3.765499 6.030276 5.987406 5.211070 6.086595 6.963290 5.202103 5.664252 5.213134 6.490826 6.900679 5.869763 7.407305 2.783220 3.418932 4.027481 5.404083 5.202130 4.435979 5.995566 6.351446 4.005567 3.133682 4.474396 4.833886 4.951799 6.017102 4.613627 4.998141 1.541034 2.564278 3.477795 2.477187 2.681793 2.780619 3.459513 0.000000 2.801044 3.971451 6.015050 5.713477 4.873779 5.715182 6.646231 5.326727 5.971131 5.217527 6.601204 7.159308 6.018157 7.427323 2.517191 3.796331 4.197320 5.900869 5.495305 5.001314 6.198522 6.919735 3.819497 2.863523 4.096890 4.654881 5.653252 6.666272 5.254688 5.856512 2.202361 2.837223 3.833976 3.461856 3.718242 3.795473 4.346520 1.100774 0.000000 2.777465 4.119509 6.336017 6.312115 5.445824 6.581095 7.207649 5.648908 6.070606 5.845978 6.567166 6.979083 5.792939 7.443164 3.035258 3.087689 3.445595 4.796306 4.498665 4.041700 5.208691 5.728064 3.454034 2.594491 4.155860 4.126532 4.768545 5.819345 4.677289 4.757672 2.183482 3.523915 4.305051 2.726313 3.005655 2.570300 3.774074 1.103701 1.773259 0.000000 3.572128 4.649288 6.959201 6.966539 6.241727 6.979368 7.973237 6.009901 6.382661 5.926006 7.467068 7.801948 6.884035 8.419498 3.844803 4.414315 5.052372 6.279782 6.154208 5.298963 6.935161 7.163197 5.036943 4.110585 5.545285 5.791367 5.657130 6.748393 5.305264 5.528430 2.216705 2.861066 3.827032 2.729724 2.464628 3.142879 3.727451 1.104951 1.783497 1.771832 0.000000 4.032652 4.294042 6.322630 6.552586 6.236211 6.258833 7.650820 5.064613 5.276441 4.612789 7.180672 7.335640 6.999238 8.192577 4.469458 5.366059 6.438750 7.351026 7.554614 6.054128 8.520768 8.148082 6.670043 5.966207 6.845436 7.653873 5.841096 6.802354 5.051645 5.808621 2.606508 1.534809 2.135475 3.032969 2.774042 4.084622 3.269197 3.101119 3.467346 4.113931 2.807011 0.000000 4.395408 4.648292 6.760881 7.177361 6.878791 6.990039 8.276453 5.440260 5.448006 5.136257 7.471888 7.487078 7.255096 8.532988 5.061069 5.521160 6.661753 7.290729 7.645319 5.998925 8.637679 7.986164 7.070669 6.398182 7.373551 8.013859 5.618393 6.579913 4.909523 5.393399 2.865362 2.206295 2.510298 2.692166 2.154985 3.726573 2.827303 3.433750 4.072291 4.280883 3.000168 1.099612 0.000000 4.800587 4.819101 6.575568 6.797539 6.625047 6.348502 7.883161 5.296210 5.490168 4.657083 7.575240 7.704346 7.542276 8.556520 5.152180 6.217719 7.319661 8.218350 8.451057 6.885782 9.431138 8.999836 7.527397 6.856936 7.587611 8.545187 6.567285 7.451687 5.676094 6.589523 3.550711 2.178496 2.462300 3.999041 3.764725 5.083529 4.029846 4.123193 4.335763 5.169032 3.845586 1.101623 1.771580 0.000000 4.407261 4.937299 7.025144 7.080834 6.631277 6.775748 8.159617 5.862208 6.188379 5.409519 7.872980 8.127660 7.594793 8.853604 4.654274 5.707185 6.618415 7.746218 7.793767 6.532295 8.687203 8.599998 6.653332 5.814154 6.874230 7.570930 6.513554 7.531074 5.820691 6.452267 2.932659 2.193877 3.073384 3.506488 3.101050 4.428767 4.015239 2.843180 3.063167 3.870551 2.288771 1.102144 1.778264 1.771905 0.000000 3.026944 3.129436 4.690510 4.491784 4.154398 4.050350 5.542919 3.758611 4.449996 3.128396 5.775540 6.241782 5.682487 6.619968 2.856331 4.600889 5.468825 6.818411 6.745876 5.608761 7.629889 7.759031 5.410836 4.854925 5.216650 6.467694 5.740520 6.581259 4.881023 6.153849 2.594948 1.531243 2.130171 3.913633 4.300965 4.759324 4.149373 3.160325 2.855821 4.147573 3.591415 2.495640 3.477476 2.707007 2.780913 0.000000 3.422272 3.883062 5.496686 5.096630 4.578190 4.673406 6.087170 4.699951 5.447928 4.137472 6.517205 7.076481 6.300610 7.312705 2.999644 4.915278 5.582998 7.175270 6.926430 6.062655 7.722875 8.173335 5.272538 4.556326 5.114493 6.256447 6.388309 7.291313 5.639585 6.751746 2.896192 2.189142 3.068427 4.306649 4.566098 5.060223 4.777932 2.882247 2.274440 3.873970 3.226428 2.802677 3.831240 3.123303 2.636715 1.102353 0.000000 4.027241 3.871557 5.104343 4.926738 4.794268 4.280012 5.944328 4.135998 4.760583 3.274558 6.328489 6.735047 6.400540 7.139067 3.880920 5.601942 6.515029 7.776573 7.768838 6.527523 8.667275 8.679489 6.469624 5.936143 6.201685 7.529841 6.505634 7.284901 5.556313 6.910724 3.544361 2.176675 2.477391 4.693127 4.971120 5.634568 4.770718 4.153285 3.856161 5.185297 4.416825 2.685314 3.702163 2.426841 3.053493 1.101939 1.773942 0.000000 2.634263 2.536398 3.764160 3.419741 3.089323 3.002254 4.456545 3.050254 3.925808 2.477819 4.887834 5.468847 4.836937 5.655707 2.247569 4.148203 4.933042 6.324894 6.194459 5.186511 7.046853 7.277729 4.861918 4.490717 4.500220 5.936493 5.423662 6.161504 4.582512 6.015266 2.849633 2.191572 2.477847 4.230758 4.846339 4.930589 4.391393 3.544205 3.161211 4.356192 4.230217 3.469031 4.350366 3.703427 3.816813 1.097604 1.774330 1.781735 0.000000 C14H31BN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9808999999999 AuxInfo=1/0/N:42,46,34,38,23,27,19,18,32,16,31,1,17,20;8,4,11,3/E:(1,2)(3,4)(5,6)(7,8)(13,14);(2,3)/CRV:7.3,8.3,10.3,12.4;1.3/rA:49nB4HNCHHHC3HHCHHHHC3NC3C3NHHCHHHCHHHCCHCHHHCHHHCHHHCHHH/rB:s1;;s3;s4;s4;s4;s3;s8;s8;s3;s11;s11;s11;s1;s1;s16;;s17s18;s16s18;s19;s18;s17;s23;s23;s23;s20;s27;s27;s27;s1;s31;s32;s31;s34;s34;s34;s31;s38;s38;s38;s32;s42;s42;s42;s32;s46;s46;s46;/rC:.3775,-.158,.3797;.1736,1.0512,-.2966;-1.187,3.0042,-.1393;-1.0825,3.1359,1.2946;-1.0066,2.1556,1.8088;-.1827,3.7155,1.5504;-1.9579,3.6754,1.6889;-.028,2.5125,-.7706;-.1136,2.4699,-1.8658;.895,2.9997,-.433;-2.4233,2.4131,-.5844;-2.4816,2.4519,-1.6837;-2.5396,1.3519,-.2742;-3.28,2.9771,-.1832;.376,.1465,1.5673;-.9595,-.9472,.1048;-1.7828,-1.4692,1.0604;-2.8691,-1.7158,-.8324;-2.9546,-1.936,.5011;-1.651,-1.1074,-1.0622;-3.7431,-2.3896,1.0941;-3.5694,-1.9328,-1.6334;-1.4702,-1.527,2.4742;-.438,-1.8694,2.6134;-1.5703,-.5363,2.9384;-2.16,-2.23,2.9585;-1.2355,-.6127,-2.3564;-2.0985,-.1654,-2.8687;-.47,.1547,-2.2024;-.8173,-1.4169,-2.978;1.827,-.787,-.085;2.8885,.3569,-.1748;2.5378,1.0169,-.9901;1.7537,-1.5016,-1.4439;2.6748,-2.0647,-1.671;.9304,-2.2348,-1.4652;1.5992,-.7906,-2.2716;2.2261,-1.8433,.9637;2.3141,-1.4082,1.971;1.4593,-2.6352,1.018;3.1821,-2.3432,.7247;4.2992,-.1105,-.5584;4.3167,-.6795,-1.4992;4.9676,.7554,-.6893;4.7428,-.7451,.226;2.9767,1.2243,1.084;3.3098,.6366,1.9551;3.707,2.037,.9411;2.0087,1.6742,1.3396; 0.4429227 0.3206488 0.2543213 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= 1107 1107 1107 1107 1107 MxSgAt= 49 MxSgA2= 49. 1 open 1 1 1 -740.845433401164 -741.033465410199 -0.188032009034 -741.228741432173 -0.195276021974 -741.229058491990 -0.000317059817 -741.229134066719 -0.000075574729 -741.229143679258 -0.000009612539 -741.229144537110 -0.000000857852 -741.229144774841 -0.000000237731 -741.229144912418 -0.000000137577 -741.229144975589 -0.000000063171 -741.229144993548 -0.000000017959 -741.229144996273 -0.000000002725 -741.229144996701 -0.000000000428 -741.229144996748 -0.000000000047 -741.229144996737 0.000000000011 -741.229144996725 0.000000000011 -741.229144997 16 0.7609 7.366869357922e+02 -4.680765003394e+03 1.721730135105e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570362240 LenY= 1569122358 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. 0.7609 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B H N C H H H C H H C H H H H C N C C N H H C H H H C H H H C C H C H H H C H H H C H H H C H H H 11 1 14 13 1 1 1 13 1 1 13 1 1 1 1 13 14 13 13 14 1 1 13 1 1 1 13 1 1 1 13 13 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.07091 -0.02469 0.02216 -0.00145 0.00338 0.00083 0.00030 0.19972 -0.00339 -0.00458 -0.00005 0.00083 0.00318 0.00017 -0.00307 -0.00705 0.02210 -0.00155 -0.00138 0.00782 0.00009 -0.00016 0.00126 0.00029 0.00134 0.00037 -0.00234 0.00075 0.00023 0.00139 -0.01254 0.00367 -0.00010 0.00069 -0.00019 -0.00007 -0.00007 0.01943 -0.00002 0.00026 0.00148 0.00016 0.00001 0.00012 0.00000 -0.00034 0.00004 0.00003 -0.00000 101.71278 -110.38364 7.16022 -1.62520 15.09526 3.70148 1.32918 224.52272 -15.15628 -20.46087 -0.05469 3.72986 14.21996 0.77771 -13.72261 -7.92177 7.14216 -1.73877 -1.55404 2.52668 0.39075 -0.72617 1.42169 1.29125 5.97847 1.67164 -2.62537 3.35311 1.02580 6.20334 -14.09207 4.12622 -0.42870 0.77632 -0.86523 -0.29801 -0.30957 21.84465 -0.09074 1.14338 6.60829 0.17807 0.06331 0.54577 0.00398 -0.38433 0.18123 0.14709 -0.01780 36.29365 -39.38763 2.55494 -0.57991 5.38636 1.32078 0.47429 80.11529 -5.40814 -7.30095 -0.01951 1.33091 5.07404 0.27751 -4.89657 -2.82668 2.54850 -0.62044 -0.55452 0.90158 0.13943 -0.25912 0.50729 0.46075 2.13327 0.59648 -0.93680 1.19647 0.36603 2.21350 -5.02840 1.47234 -0.15297 0.27701 -0.30873 -0.10634 -0.11046 7.79471 -0.03238 0.40799 2.35800 0.06354 0.02259 0.19475 0.00142 -0.13714 0.06467 0.05249 -0.00635 33.92773 -36.82002 2.38839 -0.54211 5.03524 1.23468 0.44337 74.89272 -5.05559 -6.82501 -0.01824 1.24415 4.74327 0.25942 -4.57737 -2.64242 2.38237 -0.57999 -0.51837 0.84281 0.13034 -0.24222 0.47422 0.43072 1.99420 0.55760 -0.87573 1.11848 0.34217 2.06921 -4.70061 1.37636 -0.14300 0.25895 -0.28861 -0.09941 -0.10326 7.28659 -0.03027 0.38139 2.20429 0.05940 0.02112 0.18205 0.00133 -0.12820 0.06045 0.04906 -0.00594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 -0.081732 -0.065650 -0.138577 -0.005964 -0.004230 -0.004202 -0.001861 -0.323549 -0.040341 0.018090 0.012452 0.005007 0.005951 0.006660 -0.015758 0.026943 0.005020 -0.002633 0.006372 -0.041425 0.001030 0.000623 -0.000387 -0.001907 -0.001461 -0.000973 -0.002274 -0.001214 -0.005560 -0.001913 -0.006655 0.005745 0.006070 -0.000041 0.000433 -0.001396 -0.000746 0.003512 0.000789 -0.000266 0.001220 0.001873 0.001203 0.001598 0.001368 0.002895 0.001523 0.002288 0.001753 0.106271 0.104956 0.278681 -0.006749 -0.001800 -0.000592 -0.001315 0.584541 -0.003318 0.009179 -0.005712 -0.003418 -0.000905 -0.002632 -0.000198 0.004239 0.049417 0.008963 -0.001097 0.092058 -0.000135 -0.000229 -0.002153 -0.000878 -0.000969 -0.000451 -0.001034 -0.000460 0.000862 -0.000053 0.003994 0.000017 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-0.003323 -0.001468 -0.000689 0.002056 0.000787 0.002667 0.002074 -0.003862 -0.001168 -0.001987 -0.000243 -0.000190 0.000163 -0.000062 -0.000174 -0.000467 -0.000209 0.000055 0.000385 -0.2639 0.4459 0.8553 0.95 0.2735 0.1505 -0.1668 0.8523 -0.4958 -0.0914 -0.0891 0.1805 -15.655 -15.25 30.906 -5.586 -5.442 11.028 -5.222 -5.087 10.309 1 B 11 0.1326 0.3893 0.9115 0.9878 0.0235 -0.1538 -0.0813 0.9208 -0.3815 -0.0693 -0.067 0.1362 -36.953 -35.723 72.675 -13.186 -12.747 25.932 -12.326 -11.916 24.242 2 H 1 0.8164 0.0648 -0.5739 0.5331 0.2974 0.792 -0.222 0.9526 -0.2082 -0.1637 -0.1598 0.3235 -6.313 -6.162 12.475 -2.253 -2.199 4.451 -2.106 -2.055 4.161 3 N 14 0.6015 0.79 -0.1185 0.7945 -0.5762 0.1916 -0.0831 0.2094 0.9743 -0.0096 -0.0041 0.0137 -1.287 -0.55 1.837 -0.459 -0.196 0.656 -0.429 -0.183 0.613 4 C 13 0.9466 0.1585 0.2809 -0.1208 0.9818 -0.1467 -0.2991 0.1049 0.9484 -0.0054 -0.0018 0.0072 -2.888 -0.965 3.853 -1.03 -0.344 1.375 -0.963 -0.322 1.285 5 H 1 0.8529 0.4029 -0.3321 -0.5149 0.7543 -0.4073 0.0864 0.5184 0.8508 -0.0046 -0.0036 0.0081 -2.429 -1.913 4.342 -0.867 -0.683 1.549 -0.81 -0.638 1.448 6 H 1 0.8952 0.2541 0.3662 -0.0545 0.8778 -0.476 -0.4424 0.4061 0.7996 -0.004 -0.0028 0.0068 -2.12 -1.51 3.63 -0.756 -0.539 1.295 -0.707 -0.504 1.211 7 H 1 0.8021 -0.0687 -0.5932 0.5854 0.2866 0.7584 -0.1179 0.9556 -0.2701 -0.3417 -0.3299 0.6716 -45.85 -44.266 90.116 -16.36 -15.795 32.156 -15.294 -14.766 30.059 8 C 13 0.9953 0.0217 -0.0944 -0.0124 0.9951 0.0977 0.0961 -0.0961 0.9907 -0.0411 -0.0037 0.0449 -21.951 -2.001 23.952 -7.833 -0.714 8.547 -7.322 -0.667 7.989 9 H 1 -0.4663 0.2506 0.8484 -0.4138 0.7859 -0.4596 0.7819 0.5653 0.2627 -0.0409 -0.0045 0.0454 -21.837 -2.382 24.219 -7.792 -0.85 8.642 -7.284 -0.794 8.078 10 H 1 -0.0993 -0.5882 0.8026 -0.3077 0.7852 0.5374 0.9463 0.1936 0.2589 -0.0099 -0.0046 0.0145 -1.331 -0.615 1.946 -0.475 -0.219 0.694 -0.444 -0.205 0.649 11 C 13 -0.4885 -0.0941 0.8674 -0.0454 0.9956 0.0825 0.8714 -9.0E-4 0.4906 -0.0047 -0.0034 0.0081 -2.488 -1.818 4.305 -0.888 -0.649 1.536 -0.83 -0.606 1.436 12 H 1 -8.0E-4 0.1128 0.9936 -0.3002 0.9478 -0.1078 0.9539 0.2983 -0.0331 -0.0051 -0.0016 0.0067 -2.721 -0.853 3.574 -0.971 -0.304 1.275 -0.908 -0.285 1.192 13 H 1 0.0471 0.1818 0.9822 0.1132 0.976 -0.1861 0.9925 -0.1199 -0.0254 -0.0041 -0.0027 0.0068 -2.178 -1.453 3.631 -0.777 -0.519 1.296 -0.727 -0.485 1.211 14 H 1 0.9908 0.0665 -0.118 -0.059 0.9961 0.0664 0.122 -0.0588 0.9908 -0.0163 -2.0E-4 0.0165 -8.698 -0.098 8.796 -3.104 -0.035 3.139 -2.901 -0.033 2.934 15 H 1 0.5829 0.7585 0.2914 -0.2714 -0.1563 0.9497 0.7659 -0.6327 0.1147 -0.0436 -0.0316 0.0751 -5.845 -4.236 10.081 -2.086 -1.512 3.597 -1.95 -1.413 3.363 16 C 13 0.5711 0.1877 0.7991 0.5611 0.6212 -0.547 -0.5991 0.7608 0.2495 -0.0686 -0.063 0.1316 -2.644 -2.43 5.074 -0.943 -0.867 1.81 -0.882 -0.811 1.692 17 N 14 -0.3049 -0.0518 0.951 0.9446 0.1113 0.3089 -0.1219 0.9924 0.015 -0.0067 -0.0024 0.0091 -0.906 -0.322 1.228 -0.323 -0.115 0.438 -0.302 -0.107 0.41 18 C 13 0.0505 0.5073 0.8603 0.5036 0.7309 -0.4606 0.8625 -0.4565 0.2186 -0.0071 -0.0023 0.0094 -0.949 -0.309 1.258 -0.339 -0.11 0.449 -0.317 -0.103 0.42 19 C 13 -0.2551 -0.3245 0.9108 0.9204 0.2073 0.3316 -0.2964 0.9229 0.2458 -0.0622 -0.0564 0.1186 -2.399 -2.176 4.575 -0.856 -0.777 1.632 -0.8 -0.726 1.526 20 N 14 -0.1071 0.6478 0.7542 0.6789 -0.5065 0.5315 0.7263 0.569 -0.3856 -0.0019 -7.0E-4 0.0026 -1.016 -0.379 1.395 -0.363 -0.135 0.498 -0.339 -0.127 0.465 21 H 1 -0.6417 0.2263 0.7329 -0.1703 0.8896 -0.4238 0.7479 0.3967 0.5323 -0.0018 -7.0E-4 0.0025 -0.974 -0.356 1.329 -0.347 -0.127 0.474 -0.325 -0.119 0.443 22 H 1 -0.5329 0.8425 -0.0792 0.7097 0.4959 0.5005 -0.4609 -0.2105 0.8621 -0.0031 -6.0E-4 0.0036 -0.411 -0.077 0.488 -0.147 -0.028 0.174 -0.137 -0.026 0.163 23 C 13 -0.3958 0.8072 0.4379 0.9117 0.2885 0.2924 -0.1097 -0.515 0.8502 -0.0031 -0.0018 0.0049 -1.659 -0.949 2.608 -0.592 -0.339 0.931 -0.553 -0.317 0.87 24 H 1 0.9255 0.0337 0.3772 -0.0739 0.9929 0.0927 -0.3714 -0.1137 0.9215 -0.0022 -0.001 0.0032 -1.185 -0.546 1.731 -0.423 -0.195 0.618 -0.395 -0.182 0.577 25 H 1 0.1744 0.8098 0.5602 0.9259 -0.3285 0.1867 -0.3352 -0.4861 0.807 -0.0015 -0.0015 0.003 -0.815 -0.786 1.601 -0.291 -0.281 0.571 -0.272 -0.262 0.534 26 H 1 0.8931 -0.4447 -0.068 0.3706 0.8129 -0.4493 0.2551 0.376 0.8908 -0.0029 -0.0017 0.0046 -0.394 -0.224 0.619 -0.141 -0.08 0.221 -0.132 -0.075 0.206 27 C 13 0.863 -0.3215 -0.3897 0.1418 0.8945 -0.424 0.4849 0.3106 0.8176 -0.0026 -6.0E-4 0.0033 -1.412 -0.335 1.747 -0.504 -0.119 0.623 -0.471 -0.112 0.583 28 H 1 0.9811 -0.1183 -0.1529 0.0231 0.8571 -0.5146 0.192 0.5013 0.8437 -0.0061 -0.0012 0.0072 -3.229 -0.634 3.863 -1.152 -0.226 1.378 -1.077 -0.211 1.289 29 H 1 0.913 -0.3901 0.1195 0.3926 0.7605 -0.5172 0.1109 0.5191 0.8475 -0.0022 -0.001 0.0031 -1.152 -0.529 1.681 -0.411 -0.189 0.6 -0.384 -0.176 0.561 30 H 1 0.8718 -0.3868 -0.3006 0.4456 0.3712 0.8147 0.2035 0.8442 -0.4959 -0.0099 0.0027 0.0072 -1.322 0.362 0.96 -0.472 0.129 0.342 -0.441 0.121 0.32 31 C 13 0.0563 0.2094 0.9762 -0.384 0.9071 -0.1725 0.9216 0.3651 -0.1315 -0.0061 -8.0E-4 0.0069 -0.825 -0.104 0.929 -0.294 -0.037 0.331 -0.275 -0.035 0.31 32 C 13 0.2732 0.4218 0.8645 0.0779 0.8861 -0.457 0.9588 -0.1922 -0.2092 -0.005 -0.0021 0.007 -2.644 -1.101 3.745 -0.943 -0.393 1.336 -0.882 -0.367 1.249 33 H 1 0.595 -0.0575 0.8016 0.5594 0.7458 -0.3617 -0.5771 0.6637 0.476 -0.0033 -0.0015 0.0048 -0.447 -0.195 0.642 -0.159 -0.07 0.229 -0.149 -0.065 0.214 34 C 13 0.6666 0.2985 0.6831 0.2965 0.7345 -0.6104 0.6839 -0.6094 -0.4011 -0.0015 -0.0011 0.0025 -0.774 -0.561 1.335 -0.276 -0.2 0.476 -0.258 -0.187 0.445 35 H 1 0.797 -0.0385 0.6027 0.4683 0.6696 -0.5765 -0.3814 0.7418 0.5517 -0.0026 -0.002 0.0045 -1.363 -1.048 2.411 -0.486 -0.374 0.86 -0.455 -0.35 0.804 36 H 1 0.8331 0.1619 0.5289 0.1608 0.844 -0.5117 -0.5292 0.5113 0.6771 -0.0029 -0.0017 0.0046 -1.522 -0.913 2.435 -0.543 -0.326 0.869 -0.508 -0.304 0.812 37 H 1 -0.3439 0.2877 0.8938 0.5837 0.8111 -0.0365 0.7355 -0.5092 0.4469 -0.0058 -0.0052 0.0111 -0.782 -0.704 1.486 -0.279 -0.251 0.53 -0.261 -0.235 0.496 38 C 13 0.6678 0.6408 -0.3787 -0.2799 0.6875 0.67 0.6898 -0.3415 0.6385 -0.0024 -0.0018 0.0042 -1.264 -0.964 2.228 -0.451 -0.344 0.795 -0.422 -0.322 0.743 39 H 1 0.0297 0.2891 0.9568 0.9257 0.3532 -0.1355 -0.3771 0.8898 -0.2571 -0.0035 -0.0011 0.0046 -1.893 -0.573 2.466 -0.675 -0.205 0.88 -0.631 -0.191 0.823 40 H 1 0.5087 0.741 0.4383 -0.3159 -0.313 0.8957 0.8009 -0.5941 0.0748 -0.0014 -0.0012 0.0027 -0.771 -0.657 1.427 -0.275 -0.234 0.509 -0.257 -0.219 0.476 41 H 1 0.1704 0.4726 0.8647 0.116 0.8618 -0.4939 0.9785 -0.1845 -0.092 -0.0013 -7.0E-4 0.002 -0.173 -0.096 0.269 -0.062 -0.034 0.096 -0.058 -0.032 0.09 42 C 13 0.4227 0.4283 0.7987 0.1622 0.8313 -0.5316 0.8916 -0.3543 -0.282 -0.001 -8.0E-4 0.0018 -0.54 -0.402 0.942 -0.193 -0.143 0.336 -0.18 -0.134 0.314 43 H 1 0.1083 0.3448 0.9324 0.0767 0.9322 -0.3537 0.9912 -0.1099 -0.0745 -9.0E-4 -7.0E-4 0.0016 -0.505 -0.371 0.876 -0.18 -0.132 0.313 -0.168 -0.124 0.292 44 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5.44553 5.45289 5.46046 5.46994 5.47040 5.47747 5.49034 5.49363 5.50386 5.50695 5.51144 5.51324 5.52314 5.52651 5.53641 5.54842 5.55653 5.56465 5.56914 5.57488 5.58548 5.59510 5.60692 5.60759 5.62246 5.63567 5.63819 5.64759 5.65641 5.66280 5.67191 5.68287 5.68624 5.69588 5.70416 5.70827 5.71607 5.72604 5.73325 5.74338 5.75146 5.75543 5.77228 5.78759 5.78971 5.79851 5.81298 5.82351 5.83054 5.83351 5.84550 5.85483 5.85880 5.86934 5.90366 5.90832 5.93245 5.93987 5.94943 5.97476 5.98809 6.00844 6.03182 6.03502 6.08066 6.08365 6.08879 6.13405 6.25165 6.26429 6.28673 6.32944 6.68803 16.00491 23.04232 23.13614 23.37687 23.51783 23.53830 23.69679 23.72936 23.75319 23.75866 23.77904 23.79694 23.81406 23.82440 23.88322 32.98143 33.20035 33.36933 2-A. -5.6134 -2.3600 -0.3102 6.0972 -113.5805 -121.1388 -108.4820 8.0678 -0.7646 -0.6504 0.8200 -6.7384 5.9184 8.0678 -0.7646 -0.6504 -77.8717 -17.5798 -4.5054 -19.7097 -15.8147 -0.6464 -33.4080 -11.6923 15.3448 1.4863 -3645.6818 -2466.2725 -1184.3312 90.6799 6.1159 56.8831 28.7673 0.8997 -22.4596 -940.5779 -775.6596 -572.7307 -12.9076 -29.9160 31.4120 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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) GINC-NODO02 AIMARA 2024-09-27T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-741.229145 S2=0.76087 S2-1=0. 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