Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 19-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 46 46 74 75 410 (5D, 7F) def2SVP 132 132 C1[X(C13H26B2N5)] C1[X(C13H26B2N5)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 247.79459999999995 0 2 AuxInfo=1/0/N:31,35,39,43,3,9,1,2,7,8,13,14,5,6,11,12;28,20,24,19/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16);(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.4;1.3/rA:46nC3C3C3HNNC3C3C3HNNB4B4HHHHNCHHHCHHHC3HHCHHHCHHHCHHHCHHH/rB:;s1s2;s3;s1;s2s5;;;s7s8;s9;s7;s8s11;s5s11;s6s12;s13;s14;s14;s13;;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s1;s31;s31;s31;s2;s35;s35;s35;s7;s39;s39;s39;s8;s43;s43;s43;/rC:2.2778,-1.059,1.0268;1.5548,-2.6781,-.3195;2.6878,-2.1999,.3366;3.6862,-2.6276,.3155;.963,-.8812,.7924;.5303,-1.8567,-.0331;-2.3163,1.0424,.9896;-3.0614,-.5951,-.3217;-3.4459,.5862,.3103;-4.4239,1.0581,.2776;-1.3191,.1631,.7731;-1.7684,-.8198,-.0333;.1566,.3761,1.0706;-.9713,-2.1194,-.3477;.3787,.8761,2.1519;-1.0945,-2.3925,-1.5325;-1.3823,-3.0288,.3698;.5494,1.2197,-.0204;1.3603,2.9179,-1.4931;2.722,2.9333,-1.0192;3.3018,2.1385,-1.5122;3.1979,3.8976,-1.2561;2.7943,2.7776,.0802;.5637,3.9958,-.9608;1.0265,4.9668,-1.1963;-.4404,3.98,-1.4106;.445,3.9332,.144;.7373,1.648,-1.4253;-.2844,1.6472,-1.8304;1.3528,.8483,-1.8598;3.0627,-.1087,1.8609;3.0863,.8908,1.3997;2.6169,.0042,2.8607;4.0938,-.4677,1.9717;1.3815,-3.8888,-1.1696;.6755,-4.5958,-.7072;.9759,-3.6233,-2.1569;2.3457,-4.3948,-1.3057;-2.1152,2.2745,1.7999;-1.7631,2.03,2.8136;-1.3574,2.9271,1.3403;-3.0572,2.8321,1.8783;-3.855,-1.534,-1.1626;-3.3928,-1.6626,-2.1528;-3.9089,-2.5302,-.6974;-4.8751,-1.1517,-1.2941; /usr/local/CompChem/Gaussian/g16/g16 Output=51_TMA_TS.log chk=51_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 12 12 12 1 14 14 12 12 12 1 14 14 11 11 1 1 1 1 14 12 1 1 1 12 1 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 11.0093053 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 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 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 2 2 0 0 0 1 2 2 3 3 1 1 1 1 2 0 1 1 1 0 1 1 1 0 1 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 (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 1 1 1 2 2 2 3 5 5 6 7 7 7 8 8 8 9 11 11 12 13 13 14 14 18 19 19 19 20 20 20 24 24 24 28 28 31 31 31 35 35 35 39 39 39 43 43 43 3 5 31 3 6 35 4 6 13 14 9 11 39 9 12 43 10 12 13 14 15 18 16 17 28 20 24 28 21 22 23 25 26 27 29 30 32 33 34 36 37 38 40 41 42 44 45 46 1.395 1.3473 1.4882 1.3938 1.344 1.4894 1.0864 1.3492 1.5193 1.5566 1.395 1.347 1.4883 1.3938 1.3438 1.4895 1.0864 1.3484 1.5204 1.5567 1.2119 1.4339 1.2221 1.2291 1.4808 1.4418 1.4421 1.4161 1.1004 1.1011 1.1127 1.1012 1.1003 1.113 1.0991 1.0987 1.101 1.1005 1.0974 1.1009 1.0999 1.0974 1.1006 1.1006 1.0974 1.1003 1.1007 1.0973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 5 3 3 6 1 1 2 1 1 6 2 2 5 9 9 11 9 9 12 7 7 8 7 7 12 8 8 11 5 5 5 11 11 15 6 6 6 12 12 16 13 20 20 24 19 19 19 21 21 22 19 19 19 25 25 26 18 18 18 19 19 29 1 1 1 32 32 33 2 2 2 36 36 37 7 7 7 40 40 41 8 8 8 44 44 45 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 18 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 5 31 31 6 35 35 2 4 4 6 13 13 5 14 14 11 39 39 12 43 43 8 10 10 12 13 13 11 14 14 11 15 18 15 18 18 12 16 17 16 17 17 28 24 28 28 21 22 23 22 23 23 25 26 27 26 27 27 19 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 107.9761 130.1321 121.863 108.0347 129.951 121.9864 105.9411 126.985 127.0739 108.9033 126.5337 122.6938 109.1374 126.0944 123.7161 107.924 130.1887 121.8639 108.0533 130.0381 121.8979 105.9379 126.983 127.0786 108.9828 126.5605 122.8552 109.0908 126.0845 123.9708 111.3087 114.0499 101.6632 114.2207 101.5031 112.7037 108.1916 109.3247 109.2406 109.3143 109.1815 111.5246 157.9422 113.1013 114.1632 114.1804 110.037 110.2952 112.6192 107.9671 107.8932 107.879 110.3644 110.026 112.5373 107.9898 107.8587 107.9176 111.1365 103.38 103.6371 113.0801 112.7919 111.9939 110.8645 111.1605 110.0718 107.2275 108.6099 108.8155 110.9077 111.0417 110.0807 107.1897 108.6293 108.9032 111.141 110.8873 110.0934 107.2225 108.7659 108.6386 110.975 110.9808 110.0764 107.17 108.8657 108.6848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 5 5 31 31 3 3 31 31 3 3 3 5 5 5 6 6 35 35 3 3 35 35 3 3 3 6 6 6 1 1 13 13 1 1 1 6 6 6 2 2 2 5 5 5 11 11 39 39 9 9 39 39 9 9 9 11 11 11 12 12 43 43 9 9 43 43 9 9 9 12 12 12 7 7 13 13 7 7 7 12 12 12 8 8 8 11 11 11 5 11 15 13 13 13 24 24 24 28 28 28 20 20 20 28 28 28 20 20 20 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 3 3 3 3 5 5 5 5 31 31 31 31 31 31 3 3 3 3 6 6 6 6 35 35 35 35 35 35 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 11 11 11 11 39 39 39 39 39 39 9 9 9 9 12 12 12 12 43 43 43 43 43 43 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 28 28 28 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 2 4 2 4 6 13 6 13 32 33 34 32 33 34 1 4 1 4 5 14 5 14 36 37 38 36 37 38 2 14 2 14 11 15 18 11 15 18 12 16 17 12 16 17 8 10 8 10 12 13 12 13 40 41 42 40 41 42 7 10 7 10 11 14 11 14 44 45 46 44 45 46 8 14 8 14 5 15 18 5 15 18 6 16 17 6 16 17 28 28 28 19 29 30 21 22 23 21 22 23 25 26 27 25 26 27 18 29 30 18 29 30 0.3395 -179.6403 -177.6981 2.3221 -0.7599 -165.397 177.4736 12.8364 114.7647 -126.0652 -5.4254 -63.0373 56.1328 176.7726 0.2034 -179.8168 -177.868 2.1117 -0.6754 -169.2305 177.5816 9.0265 116.071 -124.8555 -4.1772 -61.7668 57.3066 177.985 0.9013 169.7874 166.2492 -24.8647 -175.6429 -44.6253 76.9545 21.6843 152.7018 -85.7183 -171.7391 -52.7804 69.5097 21.2853 140.244 -97.4659 -0.4218 179.8081 177.8049 -1.9652 0.9419 166.7242 -177.4631 -11.6808 124.3693 -116.4647 3.7901 -57.6174 61.5486 -178.1966 -0.2495 179.5203 178.5506 -1.6796 0.8338 170.5382 -178.0841 -8.3797 123.3142 -117.6327 2.7293 -58.0296 61.0235 -178.6145 -1.1153 -171.0853 -167.533 22.497 175.5438 44.6143 -76.9493 -20.506 -151.4354 87.001 171.629 52.6637 -69.5823 -20.1219 -139.0872 98.6668 59.059 -55.8178 -178.4315 -179.5907 58.8099 -58.1801 -175.799 -56.7898 63.7869 51.3996 170.4088 -69.0145 56.7617 175.8352 -63.7821 -170.4452 -51.3718 69.0109 66.7107 -177.5405 -49.1786 -65.576 50.1728 178.5347 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 430 A 410 A 682 430 1628.4266695211 46 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 128 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.05761 0.00008 0.00115 0.00138 0.00155 0.00167 0.00293 0.00365 0.00418 0.00473 0.00599 0.00740 0.00841 0.01091 0.01151 0.01184 0.01250 0.01259 0.01492 0.01609 0.01807 0.02025 0.02388 0.02865 0.03227 0.03563 0.04282 0.04304 0.04397 0.04423 0.04666 0.05145 0.05498 0.05515 0.05518 0.05553 0.05558 0.05571 0.05586 0.05590 0.05809 0.06073 0.06097 0.06190 0.06202 0.07203 0.07751 0.08994 0.09326 0.09641 0.09651 0.09990 0.10486 0.12351 0.12377 0.12381 0.12389 0.12645 0.12711 0.13045 0.13321 0.13398 0.13962 0.14120 0.14584 0.14629 0.14643 0.14679 0.14719 0.14951 0.15689 0.16015 0.16702 0.16842 0.16949 0.18153 0.18747 0.19148 0.19344 0.19844 0.20178 0.20324 0.20504 0.21315 0.21930 0.22478 0.22859 0.23130 0.23612 0.25175 0.25438 0.26450 0.29912 0.31055 0.31891 0.33608 0.33699 0.34047 0.34117 0.34136 0.34271 0.34320 0.34344 0.34354 0.34383 0.34429 0.34475 0.34517 0.34816 0.35129 0.35155 0.35185 0.35198 0.35209 0.35224 0.35516 0.35704 0.36897 0.38046 0.38176 0.38455 0.39336 0.41302 0.42827 0.43100 0.45593 0.46400 0.47695 0.49576 0.53053 0.56520 0.57365 8.770730670e-12 -2.24049286e-08 Linear search 1 2 0.00029332 0.00000036 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 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-0.00030 -0.00026 -0.00019 -0.00015 -0.00011 0.00039 0.00038 0.00037 0.00004 0.00003 0.00002 -0.00002 -0.00001 0.00004 0.00006 0.00003 -0.00005 -0.00003 -0.00011 -0.00030 -0.00029 -0.00029 -0.00022 -0.00022 -0.00021 0.00001 -0.00000 0.00006 0.00004 0.00000 -0.00001 -0.00004 -0.00006 -0.00017 -0.00016 -0.00016 -0.00012 -0.00010 -0.00011 -0.00002 -0.00001 0.00005 0.00006 0.00017 0.00013 0.00012 0.00009 0.00004 0.00004 -0.00012 -0.00010 -0.00010 -0.00014 -0.00012 -0.00012 -0.00275 -0.00275 -0.00273 0.00278 0.00282 0.00279 -0.00028 -0.00027 -0.00028 -0.00020 -0.00019 -0.00020 0.00033 0.00035 0.00035 0.00027 0.00028 0.00028 -0.00004 -0.00007 -0.00003 0.00004 0.00001 0.00005 2.64025 2.54137 2.81517 2.63491 2.53958 2.81759 2.05335 2.54807 2.88813 2.94359 2.64059 2.54259 2.81533 2.63476 2.53999 2.81679 2.05331 2.54740 2.88581 2.94530 2.28920 2.68110 2.31658 2.30042 2.81385 2.72037 2.72696 2.65983 2.07970 2.08092 2.10192 2.08199 2.07755 2.09843 2.07405 2.07635 2.07961 2.07981 2.07369 2.07867 2.07874 2.07370 2.07978 2.07898 2.07366 2.07893 2.07865 2.07367 1.88100 2.26820 2.13398 1.88305 2.26318 2.13690 1.85090 2.21570 2.21658 1.90468 2.26852 2.10870 1.90514 2.26460 2.10825 1.88071 2.26694 2.13544 1.88257 2.26492 2.13560 1.85128 2.21525 2.21661 1.90430 2.26696 2.10744 1.90590 2.26383 2.11046 1.88909 1.96735 1.85345 1.96706 1.84767 1.93187 1.85031 1.91383 1.90969 1.91742 1.90787 1.96141 3.01702 1.98523 2.00747 2.02176 1.92291 1.92437 1.96700 1.88597 1.87935 1.88173 1.92010 1.91855 1.97292 1.89135 1.88129 1.87733 1.93915 1.77496 1.80121 1.97851 1.97422 1.97657 1.94046 1.93936 1.91974 1.87103 1.89446 1.89727 1.93961 1.94093 1.91815 1.87254 1.89632 1.89482 1.93790 1.94295 1.91929 1.87064 1.89791 1.89363 1.93949 1.93992 1.91888 1.87213 1.89507 1.89691 -0.00231 -3.13911 3.13677 -0.00003 -0.00022 -3.08654 -3.13954 0.05733 2.08998 -2.11071 -0.00896 -1.05443 1.02806 3.12981 0.00400 3.14080 3.13441 -0.01198 -0.00425 3.02650 -3.13564 -0.10488 2.10697 -2.09135 0.00730 -1.04724 1.03763 3.13627 0.00281 -3.03962 3.09508 0.05265 -2.59994 -0.41220 1.70596 0.60247 2.79021 -1.37481 2.60797 -1.60625 0.55241 -0.65556 1.41341 -2.71112 0.00450 3.13655 -3.12205 0.01000 -0.00127 3.03708 3.12665 -0.11818 2.10569 -2.09483 0.00439 -1.01893 1.06373 -3.12024 -0.00608 -3.13812 -3.13270 0.01844 0.00546 -3.05190 3.13343 0.07607 2.09018 -2.10942 -0.00833 -1.03455 1.04904 -3.13306 -0.00263 3.06345 -3.05209 0.01399 2.61800 0.43009 -1.68405 -0.63714 -2.82505 1.34399 -2.61307 1.60353 -0.55629 0.62127 -1.44532 2.67804 1.21350 -0.79218 -2.92893 1.40633 -0.70424 -2.75598 -3.01122 -0.93106 1.17248 0.88173 2.96189 -1.21775 1.02301 3.10443 -1.08095 -2.87632 -0.79491 1.30290 1.18503 -3.11209 -0.83126 -1.18918 0.79688 3.07771 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000002 0.001090 0.000293 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.119808e-08 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 1 1 1 2 2 2 3 5 5 6 7 7 7 8 8 8 9 11 11 12 13 13 14 14 18 19 19 19 20 20 20 24 24 24 28 28 31 31 31 35 35 35 39 39 39 43 43 43 3 5 31 3 6 35 4 6 13 14 9 11 39 9 12 43 10 12 13 14 15 18 16 17 28 20 24 28 21 22 23 25 26 27 29 30 32 33 34 36 37 38 40 41 42 44 45 46 1.3972 1.3448 1.4897 1.3943 1.3439 1.491 1.0866 1.3484 1.5283 1.5577 1.3973 1.3455 1.4898 1.3943 1.3441 1.4906 1.0866 1.348 1.5271 1.5586 1.2114 1.4188 1.2259 1.2173 1.489 1.4396 1.443 1.4075 1.1005 1.1012 1.1123 1.1017 1.0994 1.1104 1.0975 1.0988 1.1005 1.1006 1.0973 1.1 1.1 1.0974 1.1006 1.1001 1.0973 1.1001 1.1 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 3 3 6 1 1 2 1 1 6 2 2 5 9 9 11 9 9 12 7 7 8 7 7 12 8 8 11 5 5 5 11 11 15 6 6 6 12 12 16 13 20 20 24 19 19 19 21 21 22 19 19 19 25 25 26 18 18 18 19 19 29 1 1 1 32 32 33 2 2 2 36 36 37 7 7 7 40 40 41 8 8 8 44 44 45 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 18 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 5 31 31 6 35 35 2 4 4 6 13 13 5 14 14 11 39 39 12 43 43 8 10 10 12 13 13 11 14 14 11 15 18 15 18 18 12 16 17 16 17 17 28 24 28 28 21 22 23 22 23 23 25 26 27 26 27 27 19 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 107.7735 129.9572 122.2691 107.8903 129.6716 122.4351 106.0487 126.9501 127.0006 109.1298 129.9786 120.8181 109.1572 129.7543 120.7926 107.7568 129.886 122.3517 107.8631 129.7711 122.3603 106.0706 126.9241 127.0027 109.1081 129.8887 120.7459 109.2003 129.7085 120.9191 108.2343 112.7202 106.1968 112.7038 105.8675 110.6856 106.0137 109.6557 109.4166 109.8604 109.3126 112.3802 172.8602 113.747 115.0193 115.8403 110.1745 110.2578 112.7019 108.0577 107.6783 107.815 110.0125 109.9246 113.0414 108.366 107.7905 107.5622 111.11 101.6964 103.2 113.3604 113.1126 113.2486 111.1808 111.1177 109.9927 107.2026 108.5445 108.7046 111.1313 111.2071 109.9021 107.2887 108.651 108.5654 111.0334 111.3226 109.9671 107.1796 108.7426 108.4967 111.1246 111.1483 109.9441 107.2648 108.5797 108.6849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 5 5 31 31 3 3 31 31 3 3 3 5 5 5 6 6 35 35 3 3 35 35 3 3 3 6 6 6 1 1 13 13 1 1 1 6 6 6 2 2 2 5 5 5 11 11 39 39 9 9 39 39 9 9 9 11 11 11 12 12 43 43 9 9 43 43 9 9 9 12 12 12 7 7 13 13 7 7 7 12 12 12 8 8 8 11 11 11 5 11 15 13 13 13 24 24 24 28 28 28 20 20 20 28 28 28 20 20 20 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 3 3 3 3 5 5 5 5 31 31 31 31 31 31 3 3 3 3 6 6 6 6 35 35 35 35 35 35 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 11 11 11 11 39 39 39 39 39 39 9 9 9 9 12 12 12 12 43 43 43 43 43 43 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 28 28 28 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 2 4 2 4 6 13 6 13 32 33 34 32 33 34 1 4 1 4 5 14 5 14 36 37 38 36 37 38 2 14 2 14 11 15 18 11 15 18 12 16 17 12 16 17 8 10 8 10 12 13 12 13 40 41 42 40 41 42 7 10 7 10 11 14 11 14 44 45 46 44 45 46 8 14 8 14 5 15 18 5 15 18 6 16 17 6 16 17 28 28 28 19 29 30 21 22 23 21 22 23 25 26 27 25 26 27 18 29 30 18 29 -0.1334 -179.8594 179.7232 -0.0028 -0.0135 -176.8541 -179.8835 3.2759 119.7577 -120.9233 -0.5029 -60.4038 58.9152 179.3356 0.2314 179.9573 179.5906 -0.6836 -0.2459 173.4214 -179.6614 -5.9941 120.7134 -119.8328 0.4112 -60.0092 59.4446 179.6886 0.1632 -174.1716 177.3444 3.0096 -148.9461 -23.6004 97.7592 34.53 159.8757 -78.7647 149.4036 -92.0529 31.6296 -37.5631 80.9805 -155.337 0.259 179.7112 -178.8827 0.5696 -0.0744 174.0148 179.1459 -6.7649 120.6644 -120.0079 0.2679 -58.368 60.9598 -178.7645 -0.349 -179.8007 -179.494 1.0543 0.3128 -174.8605 179.5348 4.3615 119.7678 -120.8518 -0.4685 -59.2687 60.1117 -179.505 -0.1498 175.5229 -174.8747 0.798 149.9906 24.6353 -96.4961 -36.5103 -161.8656 77.003 -149.7107 91.8813 -31.8674 35.6039 -82.8041 153.4473 69.6862 -45.2309 -167.6585 80.4175 -40.5116 -158.0658 -172.514 -53.33 67.1944 50.5308 169.7148 -69.7609 58.5951 177.8507 -61.9538 -164.8166 -45.561 74.6344 67.8997 -178.3054 -47.6257 -68.1377 45.6572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0407859329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.79459999999995 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3.768848 4.033889 2.824245 5.272642 3.151190 6.200548 3.895380 2.484387 5.812570 6.546072 7.341878 8.271940 7.720328 6.957464 5.470862 6.022189 5.128990 4.700033 6.519341 6.196587 7.544968 7.564083 7.997544 7.531807 8.359906 5.047137 4.338386 5.088791 6.048977 5.721687 6.137182 6.400149 6.021911 1.099975 1.771583 0.000000 7.391219 6.527896 7.625913 8.613286 6.150927 5.530358 4.069872 2.131159 2.757127 2.738055 4.318011 3.372527 5.769873 4.213643 6.585887 4.691164 3.915603 6.164018 6.393189 6.976869 8.013149 7.121552 6.567397 5.151133 5.413923 5.046143 4.305253 6.737615 6.609124 7.795246 8.481648 8.771973 8.335527 9.396169 6.663964 6.054890 6.624958 7.708171 5.372449 6.022716 6.026046 5.389979 1.097336 1.784293 1.785350 0.000000 C13H26B2N5(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 0 247.79459999999995 AuxInfo=1/0/N:31,35,39,43,3,9,1,2,7,8,13,14,5,6,11,12;28,20,24,19/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16);(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.4;1.3/rA:46nC3C3C3HNNC3C3C3HNNB4B4HHHHNCHHHCHHHC3HHCHHHCHHHCHHHCHHH/rB:;s1s2;s3;s1;s2s5;;;s7s8;s9;s7;s8s11;s5s11;s6s12;s13;s14;s14;s13;;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s1;s31;s31;s31;s2;s35;s35;s35;s7;s39;s39;s39;s8;s43;s43;s43;/rC:-2.6862,-1.3039,.7185;-3.1856,.4499,-.5653;-3.7488,-.6349,.1056;-4.8009,-.9032,.1478;-1.5553,-.6418,.4165;-1.8576,.4172,-.3615;1.7219,.6518,1.674;1.2622,2.3819,.3432;2.1346,1.9441,1.3389;2.9617,2.4985,1.7737;.6609,.3474,.9045;.3853,1.3929,.0994;-.1036,-.9673,.7663;-.7326,1.2975,-.9825;-.0053,-1.6707,1.7476;-.2924,.7543,-1.9894;-1.1689,2.411,-1.2098;.442,-1.6155,-.3717;2.3708,-1.8179,-1.7669;3.2326,-2.4988,-.8363;3.0316,-3.5807,-.8546;4.2878,-2.343,-1.1097;3.0968,-2.1477,.2103;2.6837,-.419,-1.9321;3.7225,-.3036,-2.2806;2.0152,.0286,-2.6813;2.5739,.1647,-.9938;1.0035,-2.1312,-1.6508;.3754,-1.62,-2.3916;.812,-3.2115,-1.5913;-2.689,-2.526,1.5704;-2.0837,-3.3266,1.1191;-2.2644,-2.3176,2.5641;-3.7154,-2.8933,1.6962;-3.8417,1.5008,-1.395;-3.6574,2.5038,-.9829;-3.4545,1.4942,-2.4246;-4.9249,1.3285,-1.428;2.2676,-.2923,2.6891;1.4996,-.5637,3.4292;2.613,-1.2264,2.2217;3.1145,.169,3.2127;1.2304,3.6764,-.395;1.3548,3.5191,-1.4767;.2705,4.1932,-.2486;2.0386,4.329,-.0413; 0.4030814 0.2689752 0.2273124 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= 429 428 429 429 429 MxSgAt= 46 MxSgA2= 46. 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= 428 428 428 428 428 MxSgAt= 46 MxSgA2= 46. 1 0.7626 Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 13891 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= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 135 vectors produced by pass 0 Test12= 5.00D-14 1.00D-09 XBig12= 1.63D-01 6.99D-02. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 5.00D-14 1.00D-09 XBig12= 3.19D-02 3.24D-02. 135 vectors produced by pass 2 Test12= 5.00D-14 1.00D-09 XBig12= 7.05D-04 3.31D-03. 135 vectors produced by pass 3 Test12= 5.00D-14 1.00D-09 XBig12= 1.22D-05 5.30D-04. 135 vectors produced by pass 4 Test12= 5.00D-14 1.00D-09 XBig12= 1.58D-07 3.35D-05. 135 vectors produced by pass 5 Test12= 5.00D-14 1.00D-09 XBig12= 1.68D-09 3.08D-06. 133 vectors produced by pass 6 Test12= 5.00D-14 1.00D-09 XBig12= 1.48D-11 2.33D-07. 65 vectors produced by pass 7 Test12= 5.00D-14 1.00D-09 XBig12= 1.22D-13 2.20D-08. 3 vectors produced by pass 8 Test12= 5.00D-14 1.00D-09 XBig12= 1.40D-15 2.23D-09. 1 vectors produced by pass 9 Test12= 5.00D-14 1.00D-09 XBig12= 1.07D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 1012 with 141 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 250.163 -4.601 242.527 9.005 19.319 202.945 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 C C C H N N C C C H N N B B H H H H N C H H H C H H H C H H C H H H C H H H C H H H C H H H 13 13 13 1 14 14 13 13 13 1 14 14 11 11 1 1 1 1 14 13 1 1 1 13 1 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.01494 0.00857 -0.00661 0.00011 -0.03545 0.00416 0.01453 0.00825 -0.00641 0.00010 -0.03499 0.00433 0.17103 -0.00115 -0.00347 0.00089 0.00151 -0.02313 0.03450 0.00032 0.00070 0.00017 0.00251 0.00055 0.00016 0.00069 0.00255 0.27185 -0.00391 -0.00397 -0.00357 0.00121 0.00118 0.00005 -0.00249 0.00129 0.00122 0.00003 -0.00350 0.00118 0.00113 0.00005 -0.00240 0.00120 0.00123 0.00003 16.79487 9.63274 -7.43473 0.50047 -11.45452 1.34341 16.33639 9.27994 -7.20117 0.46839 -11.30613 1.39821 245.31423 -1.64856 -15.50683 3.98742 6.73450 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/usr/local/CompChem/Gaussian/g16/l716.exe) 0.7617 0.7616 0.7619 0.7624 0.7617 0.7620 0.7623 0.7620 0.7620 0.7620 0.7626 0.7629 0.7639 0.7625 0.7626 0.7626 0.7621 0.7626 0.7625 0.7625 0.7624 0.7619 0.7635 0.7626 0.7631 0.7625 0.7638 0.7627 0.7624 0.7622 0.7624 0.7626 0.7627 0.7624 0.7625 0.7625 0.7622 0.7626 0.7621 0.7625 0.7624 0.7625 0.7625 0.7625 0.7626 0.7627 0.7625 0.7625 0.7626 0.7624 0.7627 0.7627 0.7627 0.7624 0.7625 0.7626 0.7624 0.7628 0.7625 0.7626 0.7625 0.7625 0.7625 0.7626 0.7625 0.7623 0.7629 0.7625 0.7624 0.7625 0.7626 0.7624 0.7625 0.7625 0.7625 0.7626 0.7625 0.7626 0.7626 0.7625 0.7625 0.7624 0.7625 0.7625 0.7625 0.7624 0.7625 0.7625 0.7625 0.7625 0.7625 0.7624 0.7624 0.7624 0.7625 0.7625 0.7625 0.7625 0.7625 0.7624 0.7625 0.7624 0.7623 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7627 0.7627 0.7624 0.7626 0.7625 0.7626 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 open 1 1 1 -833.675070970324 -833.675073110309 -0.000002139986 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NGot= 1572864000 LenX= 1572483202 LenY= 1572297861 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. 0.7625 (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 C C C H N N C C C H N N B B H H H H N C H H H C H H H C H H C H H H C H H H C H H H C H H H 13 13 13 1 14 14 13 13 13 1 14 14 11 11 1 1 1 1 14 13 1 1 1 13 1 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.01460 0.00783 -0.00589 0.00014 -0.02991 0.00482 0.01455 0.00911 -0.00620 0.00014 -0.03232 0.00351 0.17052 -0.00104 -0.00395 0.00089 0.00024 -0.02425 0.03488 -0.00082 0.00074 0.00026 0.00278 -0.00069 0.00044 0.00043 0.00290 0.28660 -0.00446 -0.00342 -0.00324 0.00110 0.00102 0.00004 -0.00234 0.00114 0.00106 0.00003 -0.00198 0.00115 0.00130 0.00004 -0.00260 0.00118 0.00122 0.00003 16.40925 8.79801 -6.61814 0.63575 -9.66448 1.55728 16.35971 10.24058 -6.97507 0.63043 -10.44278 1.13348 244.59442 -1.48613 -17.64889 3.99282 1.06324 -108.37837 11.26871 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AuxInfo=1/0/N:31,35,39,43,3,9,1,2,7,8,13,14,5,6,11,12;28,20,24,19/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16);(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.4;1.3/rA:46nC3C3C3HNNC3C3C3HNNB4B4HHHHNCHHHCHHHC3HHCHHHCHHHCHHHCHHH/rB:;s1s2;s3;s1;s2s5;;;s7s8;s9;s7;s8s11;s5s11;s6s12;s13;s14;s14;s13;;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s1;s31;s31;s31;s2;s35;s35;s35;s7;s39;s39;s39;s8;s43;s43;s43;/rC:2.303,-1.6804,1.2659;1.2574,-3.0215,-.1768;2.3311,-2.9622,.7107;3.0427,-3.7536,.9301;1.2629,-1.0214,.725;.6324,-1.832,-.1487;-1.6118,1.2925,1.3386;-2.6465,-.0048,-.152;-2.859,1.0184,.771;-3.8041,1.4989,1.0086;-.7119,.4707,.7683;-1.3379,-.3113,-.1337;.8067,.4239,.9216;-.5338,-1.2984,-1.0328;1.1854,.8954,1.9713;-.0773,-.7018,-2.0015;-1.2533,-2.2256,-1.3563;1.3301,1.1567,-.1748;.8754,2.8755,-1.7707;.8907,4.0027,-.8755;1.9242,4.3441,-.7126;.3187,4.8394,-1.3061;.4521,3.7669,.1191;-.4499,2.4712,-2.1736;-.9651,3.3091,-2.67;-.3868,1.6341,-2.8834;-1.0815,2.1414,-1.3218;1.7579,1.8331,-1.4304;1.7456,1.0013,-2.1465;2.771,2.1859,-1.1928;3.2022,-1.0553,2.2759;3.7004,-.1634,1.8669;2.6378,-.7342,3.1645;3.9717,-1.7726,2.5881;.8074,-4.1407,-1.0531;-.2243,-4.4396,-.8163;.828,-3.8489,-2.1135;1.4644,-5.0091,-.9169;-1.2382,2.2729,2.3962;-.7871,1.7664,3.2629;-.501,3.0003,2.025;-2.1285,2.8198,2.7316;-3.6137,-.6893,-1.0563;-3.3312,-.558,-2.1114;-3.6445,-1.7709,-.8587;-4.6198,-.2764,-.9097; 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 12 12 12 1 14 14 12 12 12 1 14 14 11 11 1 1 1 1 14 12 1 1 1 12 1 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 11.0093053 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 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 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 2 2 0 0 0 1 2 2 3 3 1 1 1 1 2 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 4.5500000 4.5500000 2.7500000 2.7500000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "51_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 1 1 1 2 2 2 3 5 5 6 7 7 7 8 8 8 9 11 11 12 13 13 14 14 18 19 19 19 20 20 20 24 24 24 28 28 31 31 31 35 35 35 39 39 39 43 43 43 3 5 31 3 6 35 4 6 13 14 9 11 39 9 12 43 10 12 13 14 15 18 16 17 28 20 24 28 21 22 23 25 26 27 29 30 32 33 34 36 37 38 40 41 42 44 45 46 1.3972 1.3448 1.4897 1.3943 1.3439 1.491 1.0866 1.3484 1.5283 1.5577 1.3973 1.3455 1.4898 1.3943 1.3441 1.4906 1.0866 1.348 1.5271 1.5586 1.2114 1.4188 1.2259 1.2173 1.489 1.4396 1.443 1.4075 1.1005 1.1012 1.1123 1.1017 1.0994 1.1104 1.0975 1.0988 1.1005 1.1006 1.0973 1.1 1.1 1.0974 1.1006 1.1001 1.0973 1.1001 1.1 1.0973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 5 3 3 6 1 1 2 1 1 6 2 2 5 9 9 11 9 9 12 7 7 8 7 7 12 8 8 11 5 5 5 11 11 15 6 6 6 12 12 16 13 20 20 24 19 19 19 21 21 22 19 19 19 25 25 26 18 18 18 19 19 29 1 1 1 32 32 33 2 2 2 36 36 37 7 7 7 40 40 41 8 8 8 44 44 45 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 18 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 5 31 31 6 35 35 2 4 4 6 13 13 5 14 14 11 39 39 12 43 43 8 10 10 12 13 13 11 14 14 11 15 18 15 18 18 12 16 17 16 17 17 28 24 28 28 21 22 23 22 23 23 25 26 27 26 27 27 19 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 107.7735 129.9572 122.2691 107.8903 129.6716 122.4351 106.0487 126.9501 127.0006 109.1298 129.9786 120.8181 109.1572 129.7543 120.7926 107.7568 129.886 122.3517 107.8631 129.7711 122.3603 106.0706 126.9241 127.0027 109.1081 129.8887 120.7459 109.2003 129.7085 120.9191 108.2343 112.7202 106.1968 112.7038 105.8675 110.6856 106.0137 109.6557 109.4166 109.8604 109.3126 112.3802 172.8602 113.747 115.0193 115.8403 110.1745 110.2578 112.7019 108.0577 107.6783 107.815 110.0125 109.9246 113.0414 108.366 107.7905 107.5622 111.11 101.6964 103.2 113.3604 113.1126 113.2486 111.1808 111.1177 109.9927 107.2026 108.5445 108.7046 111.1313 111.2071 109.9021 107.2887 108.651 108.5654 111.0334 111.3226 109.9671 107.1796 108.7426 108.4967 111.1246 111.1483 109.9441 107.2648 108.5797 108.6849 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 5 5 31 31 3 3 31 31 3 3 3 5 5 5 6 6 35 35 3 3 35 35 3 3 3 6 6 6 1 1 13 13 1 1 1 6 6 6 2 2 2 5 5 5 11 11 39 39 9 9 39 39 9 9 9 11 11 11 12 12 43 43 9 9 43 43 9 9 9 12 12 12 7 7 13 13 7 7 7 12 12 12 8 8 8 11 11 11 5 11 15 13 13 13 24 24 24 28 28 28 20 20 20 28 28 28 20 20 20 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 3 3 3 3 5 5 5 5 31 31 31 31 31 31 3 3 3 3 6 6 6 6 35 35 35 35 35 35 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 11 11 11 11 39 39 39 39 39 39 9 9 9 9 12 12 12 12 43 43 43 43 43 43 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 28 28 28 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 2 4 2 4 6 13 6 13 32 33 34 32 33 34 1 4 1 4 5 14 5 14 36 37 38 36 37 38 2 14 2 14 11 15 18 11 15 18 12 16 17 12 16 17 8 10 8 10 12 13 12 13 40 41 42 40 41 42 7 10 7 10 11 14 11 14 44 45 46 44 45 46 8 14 8 14 5 15 18 5 15 18 6 16 17 6 16 17 28 28 28 19 29 30 21 22 23 21 22 23 25 26 27 25 26 27 18 29 30 18 29 30 -0.1334 -179.8594 179.7232 -0.0028 -0.0135 -176.8541 -179.8835 3.2759 119.7577 -120.9233 -0.5029 -60.4038 58.9152 179.3356 0.2314 179.9573 179.5906 -0.6836 -0.2459 173.4214 -179.6614 -5.9941 120.7134 -119.8328 0.4112 -60.0092 59.4446 179.6886 0.1632 -174.1716 177.3444 3.0096 -148.9461 -23.6004 97.7592 34.53 159.8757 -78.7647 149.4036 -92.0529 31.6296 -37.5631 80.9805 -155.337 0.259 179.7112 -178.8827 0.5696 -0.0744 174.0148 179.1459 -6.7649 120.6644 -120.0079 0.2679 -58.368 60.9598 -178.7645 -0.349 -179.8007 -179.494 1.0543 0.3128 -174.8605 179.5348 4.3615 119.7678 -120.8518 -0.4685 -59.2687 60.1117 -179.505 -0.1498 175.5229 -174.8747 0.798 149.9906 24.6353 -96.4961 -36.5103 -161.8656 77.003 -149.7107 91.8813 -31.8674 35.6039 -82.8041 153.4473 69.6862 -45.2309 -167.6585 80.4175 -40.5116 -158.0658 -172.514 -53.33 67.1944 50.5308 169.7148 -69.7609 58.5951 177.8507 -61.9538 -164.8166 -45.561 74.6344 67.8997 -178.3054 -47.6257 -68.1377 45.6572 176.3369 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.05417 0.00010 0.00124 0.00136 0.00166 0.00174 0.00301 0.00343 0.00380 0.00462 0.00553 0.00675 0.00716 0.00981 0.01110 0.01145 0.01192 0.01231 0.01320 0.01456 0.01732 0.01866 0.02266 0.02706 0.02913 0.03227 0.03932 0.04204 0.04333 0.04355 0.04473 0.04477 0.05289 0.05532 0.05543 0.05566 0.05571 0.05586 0.05587 0.05600 0.05611 0.06002 0.06058 0.06096 0.06118 0.06339 0.07284 0.07930 0.08576 0.08932 0.09672 0.09679 0.10325 0.12313 0.12356 0.12385 0.12386 0.12470 0.12747 0.12859 0.13370 0.13500 0.14133 0.14201 0.14605 0.14626 0.14682 0.14700 0.15006 0.15111 0.15773 0.16186 0.16767 0.16925 0.17069 0.18108 0.18864 0.19189 0.19206 0.19436 0.19993 0.20180 0.20631 0.21009 0.22354 0.22478 0.22886 0.23403 0.24036 0.25563 0.25895 0.26466 0.30277 0.31033 0.32479 0.33574 0.33629 0.33851 0.34079 0.34245 0.34276 0.34330 0.34374 0.34456 0.34479 0.34494 0.34548 0.34686 0.35031 0.35048 0.35076 0.35218 0.35221 0.35229 0.35236 0.35409 0.35686 0.37157 0.37896 0.38062 0.38546 0.39426 0.41303 0.42969 0.43201 0.46011 0.46406 0.46996 0.47631 0.49534 0.56507 0.56987 R25 R22 R19 R9 D78 1 -0.81744 0.49612 -0.08225 -0.07746 -0.06988 D34 A59 D111 D109 D37 Angle between quadratic step and forces= 82.72 degrees. 1 2 0.00028760 0.00000054 0.00000014 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 2.64026 2.54137 2.81517 2.63491 2.53957 2.81759 2.05335 2.54806 2.88815 2.94358 2.64060 2.54259 2.81533 2.63476 2.53999 2.81679 2.05331 2.54739 2.88581 2.94530 2.28920 2.68117 2.31656 2.30045 2.81382 2.72037 2.72695 2.65982 2.07971 2.08092 2.10192 2.08199 2.07755 2.09842 2.07405 2.07636 2.07961 2.07981 2.07369 2.07867 2.07874 2.07370 2.07978 2.07898 2.07366 2.07893 2.07865 2.07366 1.88100 2.26818 2.13400 1.88304 2.26320 2.13690 1.85090 2.21570 2.21658 1.90467 2.26855 2.10867 1.90515 2.26464 2.10823 1.88071 2.26694 2.13544 1.88257 2.26493 2.13559 1.85128 2.21524 2.21662 1.90430 2.26699 2.10741 1.90590 2.26384 2.11044 1.88905 1.96734 1.85348 1.96705 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2.07981 2.07369 2.07867 2.07874 2.07370 2.07978 2.07898 2.07366 2.07893 2.07865 2.07367 1.88100 2.26819 2.13399 1.88305 2.26319 2.13690 1.85090 2.21570 2.21658 1.90468 2.26852 2.10869 1.90514 2.26460 2.10825 1.88071 2.26694 2.13543 1.88257 2.26491 2.13560 1.85128 2.21525 2.21661 1.90430 2.26696 2.10743 1.90590 2.26383 2.11046 1.88908 1.96736 1.85349 1.96706 1.84759 1.93188 1.85031 1.91382 1.90969 1.91743 1.90787 1.96140 3.01711 1.98521 2.00748 2.02175 1.92291 1.92437 1.96700 1.88597 1.87935 1.88172 1.92010 1.91855 1.97291 1.89135 1.88129 1.87732 1.93907 1.77496 1.80125 1.97851 1.97423 1.97659 1.94047 1.93936 1.91974 1.87103 1.89446 1.89727 1.93961 1.94093 1.91815 1.87254 1.89632 1.89482 1.93791 1.94294 1.91929 1.87064 1.89791 1.89363 1.93949 1.93992 1.91888 1.87213 1.89507 1.89691 -0.00232 -3.13911 3.13676 -0.00003 -0.00022 -3.08650 -3.13953 0.05737 2.09000 -2.11070 -0.00895 -1.05442 1.02807 3.12982 0.00400 3.14079 3.13442 -0.01197 -0.00424 3.02648 -3.13564 -0.10492 2.10686 -2.09146 0.00719 -1.04733 1.03753 3.13618 0.00280 -3.03960 3.09505 0.05265 -2.59995 -0.41220 1.70602 0.60249 2.79025 -1.37473 2.60800 -1.60622 0.55244 -0.65556 1.41341 -2.71113 0.00450 3.13655 -3.12210 0.00995 -0.00127 3.03708 3.12670 -0.11814 2.10585 -2.09467 0.00454 -1.01884 1.06383 -3.12015 -0.00608 -3.13812 -3.13269 0.01845 0.00547 -3.05192 3.13343 0.07604 2.09013 -2.10946 -0.00838 -1.03458 1.04901 -3.13309 -0.00264 3.06346 -3.05209 0.01401 2.61799 0.43006 -1.68406 -0.63716 -2.82509 1.34398 -2.61305 1.60355 -0.55627 0.62126 -1.44532 2.67804 1.21274 -0.79292 -2.92963 1.40706 -0.70348 -2.75525 -3.01128 -0.93111 1.17242 0.88169 2.96186 -1.21780 1.02309 3.10451 -1.08087 -2.87626 -0.79483 1.30297 1.18506 -3.11210 -0.83124 -1.18914 0.79688 3.07775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000002 0.001032 0.000288 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.439373e-08 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 1 1 1 2 2 2 3 5 5 6 7 7 7 8 8 8 9 11 11 12 13 13 14 14 18 19 19 19 20 20 20 24 24 24 28 28 31 31 31 35 35 35 39 39 39 43 43 43 3 5 31 3 6 35 4 6 13 14 9 11 39 9 12 43 10 12 13 14 15 18 16 17 28 20 24 28 21 22 23 25 26 27 29 30 32 33 34 36 37 38 40 41 42 44 45 46 1.3972 1.3448 1.4897 1.3943 1.3439 1.491 1.0866 1.3484 1.5283 1.5577 1.3973 1.3455 1.4898 1.3943 1.3441 1.4906 1.0866 1.348 1.5271 1.5586 1.2114 1.4188 1.2259 1.2173 1.489 1.4396 1.443 1.4075 1.1005 1.1012 1.1123 1.1017 1.0994 1.1104 1.0975 1.0988 1.1005 1.1006 1.0973 1.1 1.1 1.0974 1.1006 1.1001 1.0973 1.1001 1.1 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 3 3 6 1 1 2 1 1 6 2 2 5 9 9 11 9 9 12 7 7 8 7 7 12 8 8 11 5 5 5 11 11 15 6 6 6 12 12 16 13 20 20 24 19 19 19 21 21 22 19 19 19 25 25 26 18 18 18 19 19 29 1 1 1 32 32 33 2 2 2 36 36 37 7 7 7 40 40 41 8 8 8 44 44 45 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 18 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 5 31 31 6 35 35 2 4 4 6 13 13 5 14 14 11 39 39 12 43 43 8 10 10 12 13 13 11 14 14 11 15 18 15 18 18 12 16 17 16 17 17 28 24 28 28 21 22 23 22 23 23 25 26 27 26 27 27 19 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 107.7735 129.9572 122.2691 107.8903 129.6716 122.4351 106.0487 126.9501 127.0006 109.1298 129.9786 120.8181 109.1572 129.7543 120.7926 107.7568 129.886 122.3517 107.8631 129.7711 122.3603 106.0706 126.9241 127.0027 109.1081 129.8887 120.7459 109.2003 129.7085 120.9191 108.2343 112.7202 106.1968 112.7038 105.8675 110.6856 106.0137 109.6557 109.4166 109.8604 109.3126 112.3802 172.8602 113.747 115.0193 115.8403 110.1745 110.2578 112.7019 108.0577 107.6783 107.815 110.0125 109.9246 113.0414 108.366 107.7905 107.5622 111.11 101.6964 103.2 113.3604 113.1126 113.2486 111.1808 111.1177 109.9927 107.2026 108.5445 108.7046 111.1313 111.2071 109.9021 107.2887 108.651 108.5654 111.0334 111.3226 109.9671 107.1796 108.7426 108.4967 111.1246 111.1483 109.9441 107.2648 108.5797 108.6849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 5 5 31 31 3 3 31 31 3 3 3 5 5 5 6 6 35 35 3 3 35 35 3 3 3 6 6 6 1 1 13 13 1 1 1 6 6 6 2 2 2 5 5 5 11 11 39 39 9 9 39 39 9 9 9 11 11 11 12 12 43 43 9 9 43 43 9 9 9 12 12 12 7 7 13 13 7 7 7 12 12 12 8 8 8 11 11 11 5 11 15 13 13 13 24 24 24 28 28 28 20 20 20 28 28 28 20 20 20 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 3 3 3 3 5 5 5 5 31 31 31 31 31 31 3 3 3 3 6 6 6 6 35 35 35 35 35 35 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 11 11 11 11 39 39 39 39 39 39 9 9 9 9 12 12 12 12 43 43 43 43 43 43 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 28 28 28 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 2 4 2 4 6 13 6 13 32 33 34 32 33 34 1 4 1 4 5 14 5 14 36 37 38 36 37 38 2 14 2 14 11 15 18 11 15 18 12 16 17 12 16 17 8 10 8 10 12 13 12 13 40 41 42 40 41 42 7 10 7 10 11 14 11 14 44 45 46 44 45 46 8 14 8 14 5 15 18 5 15 18 6 16 17 6 16 17 28 28 28 19 29 30 21 22 23 21 22 23 25 26 27 25 26 27 18 29 30 18 29 -0.1334 -179.8594 179.7232 -0.0028 -0.0135 -176.8541 -179.8835 3.2759 119.7577 -120.9233 -0.5029 -60.4038 58.9152 179.3356 0.2314 179.9573 179.5906 -0.6836 -0.2459 173.4214 -179.6614 -5.9941 120.7134 -119.8328 0.4112 -60.0092 59.4446 179.6886 0.1632 -174.1716 177.3444 3.0096 -148.9461 -23.6004 97.7592 34.53 159.8757 -78.7647 149.4036 -92.0529 31.6296 -37.5631 80.9805 -155.337 0.259 179.7112 -178.8827 0.5696 -0.0744 174.0148 179.1459 -6.7649 120.6644 -120.0079 0.2679 -58.368 60.9598 -178.7645 -0.349 -179.8007 -179.494 1.0543 0.3128 -174.8605 179.5348 4.3615 119.7678 -120.8518 -0.4685 -59.2687 60.1117 -179.505 -0.1498 175.5229 -174.8747 0.798 149.9906 24.6353 -96.4961 -36.5103 -161.8656 77.003 -149.7107 91.8813 -31.8674 35.6039 -82.8041 153.4473 69.6862 -45.2309 -167.6585 80.4175 -40.5116 -158.0658 -172.514 -53.33 67.1944 50.5308 169.7148 -69.7609 58.5951 177.8507 -61.9538 -164.8166 -45.561 74.6344 67.8997 -178.3054 -47.6257 -68.1377 45.6572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 430 A 410 A 410 682 430 75 74 1645.9927768150 46 46 46 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 -0.0426331240 0.000000 2.230105 0.000000 1.397163 1.394336 0.000000 2.226635 2.224512 1.086588 0.000000 1.344834 2.193955 2.215347 3.267106 0.000000 2.194356 1.343884 2.213923 3.265775 1.348377 0.000000 4.916229 5.398010 5.834653 6.877027 3.740965 4.124479 0.000000 5.414415 4.933649 5.853812 6.898592 4.133556 3.753677 2.230507 0.000000 5.845891 5.844881 6.541062 7.591164 4.599228 4.600060 1.397344 1.394257 0.000000 6.889936 6.888919 7.591517 8.629761 5.666326 5.667215 2.226536 2.224440 1.086566 0.000000 3.736968 4.119054 4.587852 5.653999 2.475576 2.819745 1.345482 2.194431 2.215777 3.267469 0.000000 4.133997 3.752605 4.604563 5.671866 2.829522 2.488981 2.194299 1.344103 2.213652 3.265559 1.348023 0.000000 2.604910 3.644210 3.719408 4.738229 1.528341 2.503095 2.603406 3.641592 3.716638 4.735277 1.527107 2.500807 0.000000 3.671182 2.628639 3.743749 4.761462 2.528821 1.557677 3.673984 2.629177 3.745326 4.763076 2.530899 1.558583 2.929731 0.000000 2.895056 4.467816 4.216966 5.113362 2.287674 3.498482 2.895289 4.472392 4.220535 5.117260 2.286385 3.500681 1.211393 4.097946 0.000000 4.159256 3.239026 4.273826 5.257476 3.054879 2.283355 4.181879 3.241458 4.287593 5.271873 3.073969 2.286947 3.254764 1.225869 4.464144 0.000000 4.452053 2.885830 4.202761 5.100729 3.480426 2.273549 4.446060 2.884989 4.198420 5.096171 3.475196 2.272902 4.056183 1.217343 5.173089 2.030042 0.000000 3.327365 4.178809 4.330302 5.316427 2.357663 3.069233 3.311165 4.142803 4.296739 5.279896 2.351573 3.045548 1.418815 3.199725 2.166740 2.961746 4.417020 0.000000 5.658186 6.120468 6.508054 7.478985 4.643807 4.985042 4.284912 4.829069 4.884160 5.614019 3.840466 4.211245 3.641930 4.466788 4.244920 3.709201 5.542939 2.389120 0.000000 6.235192 7.068318 7.286996 8.249267 5.286026 5.885488 4.302345 5.393940 5.067237 5.644391 4.212494 4.912006 4.005524 5.491443 4.224455 4.933306 6.604491 2.963713 1.439557 0.000000 6.352315 7.415015 7.454701 8.337913 5.593976 6.334890 5.101283 6.333828 6.011623 6.623437 4.913730 5.713948 4.391674 6.162964 4.431923 5.579278 7.326053 3.286527 2.091955 1.100534 0.000000 7.284212 7.996784 8.305496 9.287543 6.274227 6.778307 4.827219 5.795671 5.386273 5.789084 4.944719 5.536122 4.969606 6.202748 5.200674 5.598684 7.237899 3.983034 2.093476 1.101173 1.781869 0.000000 5.866345 6.842352 7.011513 7.995373 4.894157 5.608253 3.445280 4.888792 4.352307 4.904071 3.555447 4.460979 3.456198 5.287406 3.494803 4.974634 6.402755 2.769532 2.132001 1.112287 1.786565 1.788635 0.000000 6.053520 6.088646 6.750969 7.783256 4.851271 4.877477 3.882665 3.878416 4.072456 4.724587 3.567267 3.562627 3.918065 3.939415 4.726279 3.199516 4.834616 2.981920 1.443042 2.414079 3.358353 2.636553 2.783721 0.000000 7.146130 7.157600 7.850055 8.882787 5.936668 5.944766 4.533638 4.488744 4.546922 4.986786 4.465673 4.436124 4.935941 4.908766 5.656159 4.162069 5.695757 4.015834 2.093892 2.673079 3.640144 2.418702 3.161853 1.101741 0.000000 5.952944 5.630513 6.436624 7.438420 4.774323 4.531129 4.409408 3.905455 4.454844 5.181094 3.846301 3.500010 4.167410 3.470757 5.156110 2.515962 4.240280 3.242259 2.091009 3.357685 4.170975 3.641358 3.777298 1.099393 1.784878 0.000000 5.723413 5.782415 6.467125 7.538578 4.437289 4.483517 2.842538 2.902390 2.966612 3.640912 2.701190 2.737410 3.398277 3.495149 4.187603 3.091008 4.370514 2.846236 2.137709 2.748262 3.775806 3.039678 2.659040 1.110439 1.787318 1.782828 0.000000 4.462277 5.038699 5.282764 6.199444 3.611002 4.042588 4.394877 4.940688 5.179324 6.082420 3.576368 3.982970 2.902185 3.900827 3.574722 3.181160 5.054256 1.489009 1.407516 2.401516 2.616882 3.335325 2.801063 2.415376 3.336152 2.598121 2.858100 0.000000 4.375691 4.505640 4.920949 5.810026 3.545447 3.641186 4.847991 4.927541 5.451074 6.403208 3.849279 3.909294 3.260087 3.424219 4.157023 2.498993 4.475617 2.020977 2.100182 3.369631 3.641656 4.180024 3.801898 2.642323 3.598338 2.343195 3.157877 1.097539 0.000000 4.605683 5.517207 5.506308 6.313275 4.029794 4.669818 5.139575 5.935555 6.075828 6.967717 4.349507 4.923493 3.381356 4.804972 3.767049 4.135883 5.973490 2.042453 2.098217 2.633804 2.367572 3.614859 3.098044 3.378996 4.171571 3.624069 3.854837 1.098760 1.834089 0.000000 1.489723 3.696469 2.616245 3.019473 2.483365 3.617452 5.437421 6.419144 6.580464 7.564276 4.463421 5.193519 3.124179 4.996428 2.822330 5.401503 5.866334 3.795242 6.102501 6.392035 6.302228 7.476145 5.955566 6.750788 7.802368 6.836105 6.443047 4.915912 5.090096 4.766939 0.000000 2.148260 4.279448 3.323391 3.768240 2.825111 4.032321 5.533373 6.662111 6.754436 7.734139 4.591022 5.423007 3.100260 5.255942 2.730726 5.433717 6.259447 3.395492 5.517920 5.724625 5.488700 6.821369 5.390102 6.363350 7.376219 6.519298 6.192437 4.316453 4.613553 3.967981 1.100483 0.000000 2.147557 4.278023 3.328533 3.777994 2.814908 4.025456 5.049797 6.281290 6.246145 7.150690 4.291177 5.182991 3.118406 5.290980 2.487725 5.836110 6.148354 4.054199 6.363362 6.466233 6.428846 7.511931 5.857609 6.950138 7.960572 7.164780 6.498411 5.336566 5.658150 5.247013 1.100590 1.771661 0.000000 2.131030 4.070904 2.762489 2.745260 3.372383 4.317978 6.490946 7.377968 7.599344 8.582630 5.502830 6.142996 4.197524 5.799629 3.906717 6.213344 6.562363 4.815892 7.084585 7.405645 7.245749 8.498685 7.012135 7.761155 8.822934 7.780725 7.492816 5.835322 5.921706 5.604195 1.097347 1.784201 1.786080 0.000000 3.697022 1.491005 2.611825 3.013155 3.619288 2.485660 6.410341 5.463290 6.586813 7.571150 5.185691 4.484632 4.973490 3.142916 5.886643 3.675321 2.829544 5.395142 7.053120 8.145768 8.564725 8.996915 8.001931 6.823074 7.826622 6.174482 6.565460 6.060680 5.340074 6.625769 5.131951 5.719689 5.722135 5.373942 0.000000 4.282131 2.148391 3.323388 3.767440 4.033831 2.824752 6.278986 5.096688 6.265048 7.170186 5.182703 4.329996 5.266669 3.163831 6.182308 3.923959 2.500496 5.843558 7.458647 8.515854 9.043247 9.307774 8.287345 7.046520 8.001755 6.417897 6.655870 6.607065 5.937546 7.280875 5.723310 6.394467 6.145614 6.025771 1.099986 0.000000 4.277678 2.149361 3.319903 3.765253 4.029996 2.822433 6.656042 5.540436 6.753079 7.733203 5.416175 4.596165 5.241110 3.086617 6.270683 3.276552 2.745957 5.391348 6.733224 7.948797 8.383797 8.740492 7.945173 6.448273 7.400086 5.668405 6.336880 5.797888 4.936349 6.406312 5.719064 6.138161 6.390140 6.024875 1.100022 1.771783 0.000000 4.067944 2.131017 2.755007 2.734684 4.317154 3.372797 7.366124 6.521308 7.607279 8.591779 6.132251 5.525853 5.773230 4.216048 6.578944 4.701617 3.914947 6.211738 7.952462 9.030085 9.366639 9.922461 8.894701 7.822960 8.841245 7.171123 7.600963 6.867641 6.141311 7.317807 5.370855 6.019121 6.025721 5.389482 1.097356 1.784995 1.784067 0.000000 5.426503 6.393671 6.556509 7.536202 4.461113 5.179481 1.489807 3.696571 2.615725 3.017991 2.484980 3.617895 3.126523 5.000886 2.819980 5.434782 5.858175 3.801623 4.711068 4.269466 4.894384 4.766318 3.205363 4.641554 5.178291 5.385880 3.723700 4.879918 5.581789 5.381669 5.550600 5.532235 4.965531 6.599030 7.564236 7.510462 7.879300 8.444453 0.000000 5.041533 6.239769 6.212596 7.111884 4.291295 5.157801 2.146567 4.272690 3.325901 3.775675 2.812016 4.019636 3.134327 5.282985 2.513514 5.857439 6.122900 4.083122 5.415866 4.994222 5.458932 5.616212 3.926969 5.492366 6.132769 6.160759 4.609473 5.339376 6.021729 5.717445 4.985033 5.080369 4.241727 5.968790 7.487608 7.447899 7.940099 8.273261 1.100570 0.000000 5.508889 6.648413 6.730510 7.705280 4.579935 5.418614 2.149836 4.286341 3.325704 3.767931 2.832407 4.040731 3.092795 5.275425 2.697702 5.486154 6.269674 3.404534 4.039527 3.369627 3.896360 3.892337 2.264615 4.232106 4.727954 5.096281 3.503702 4.290130 5.142409 4.660847 5.497730 5.261726 5.009707 6.565339 7.885493 7.968832 8.111997 8.756014 1.100148 1.771112 0.000000 6.483728 7.351419 7.576544 8.555465 5.503028 6.128524 2.130772 4.069602 2.760896 2.742443 3.373340 4.317314 4.199032 5.802868 3.906872 6.245898 6.552299 4.814014 5.412701 4.850288 5.532586 5.135171 3.792265 5.196116 5.547018 5.997293 4.241063 5.779273 6.489291 6.309304 6.606125 6.604779 5.961212 7.637041 8.449428 8.301400 8.757116 9.354797 1.097336 1.786479 1.783385 0.000000 6.432951 5.471728 6.605259 7.592275 5.202416 4.489900 3.697330 1.490581 2.612430 3.014662 3.618714 2.484582 4.969090 3.139641 5.891466 3.660571 2.832259 5.350354 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1.099975 1.771583 0.000000 7.391219 6.527896 7.625913 8.613286 6.150927 5.530358 4.069872 2.131159 2.757127 2.738055 4.318011 3.372527 5.769873 4.213643 6.585887 4.691164 3.915603 6.164018 6.393189 6.976869 8.013149 7.121552 6.567397 5.151133 5.413923 5.046143 4.305253 6.737615 6.609124 7.795246 8.481648 8.771973 8.335527 9.396169 6.663964 6.054890 6.624958 7.708171 5.372449 6.022716 6.026046 5.389979 1.097336 1.784293 1.785350 0.000000 C13H26B2N5(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 0 247.79459999999995 AuxInfo=1/0/N:31,35,39,43,3,9,1,2,7,8,13,14,5,6,11,12;28,20,24,19/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16);(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.4;1.3/rA:46nC3C3C3HNNC3C3C3HNNB4B4HHHHNCHHHCHHHC3HHCHHHCHHHCHHHCHHH/rB:;s1s2;s3;s1;s2s5;;;s7s8;s9;s7;s8s11;s5s11;s6s12;s13;s14;s14;s13;;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s1;s31;s31;s31;s2;s35;s35;s35;s7;s39;s39;s39;s8;s43;s43;s43;/rC:-2.6862,-1.3039,.7185;-3.1856,.4499,-.5653;-3.7488,-.6349,.1056;-4.8009,-.9032,.1478;-1.5553,-.6418,.4165;-1.8576,.4172,-.3615;1.7219,.6518,1.674;1.2622,2.3819,.3432;2.1346,1.9441,1.3389;2.9617,2.4985,1.7737;.6609,.3474,.9045;.3853,1.3929,.0994;-.1036,-.9673,.7663;-.7326,1.2975,-.9825;-.0053,-1.6707,1.7476;-.2924,.7543,-1.9894;-1.1689,2.411,-1.2098;.442,-1.6155,-.3717;2.3708,-1.8179,-1.7669;3.2326,-2.4988,-.8363;3.0316,-3.5807,-.8546;4.2878,-2.343,-1.1097;3.0968,-2.1477,.2103;2.6837,-.419,-1.9321;3.7225,-.3036,-2.2806;2.0152,.0286,-2.6813;2.5739,.1647,-.9938;1.0035,-2.1312,-1.6508;.3754,-1.62,-2.3916;.812,-3.2115,-1.5913;-2.689,-2.526,1.5704;-2.0837,-3.3266,1.1191;-2.2644,-2.3176,2.5641;-3.7154,-2.8933,1.6962;-3.8417,1.5008,-1.395;-3.6574,2.5038,-.9829;-3.4545,1.4942,-2.4246;-4.9249,1.3285,-1.428;2.2676,-.2923,2.6891;1.4996,-.5637,3.4292;2.613,-1.2264,2.2217;3.1145,.169,3.2127;1.2304,3.6764,-.395;1.3548,3.5191,-1.4767;.2705,4.1932,-.2486;2.0386,4.329,-.0413; 0.4030814 0.2689752 0.2273124 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= 428 428 428 428 428 MxSgAt= 46 MxSgA2= 46. 1 open 1 1 1 -833.675073263650 -833.675073264 1 0.7625 8.242241542242e+02 -5.221755657177e+03 1.917906285999e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572483202 LenY= 1572297861 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. 0.7625 Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 13877 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= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 5.00D-14 1.00D-09 XBig12= 2.30D+02 5.72D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 5.00D-14 1.00D-09 XBig12= 2.24D+01 1.10D+00. 138 vectors produced by pass 2 Test12= 5.00D-14 1.00D-09 XBig12= 6.51D-01 1.08D-01. 138 vectors produced by pass 3 Test12= 5.00D-14 1.00D-09 XBig12= 1.12D-02 1.64D-02. 138 vectors produced by pass 4 Test12= 5.00D-14 1.00D-09 XBig12= 1.48D-04 1.61D-03. 138 vectors produced by pass 5 Test12= 5.00D-14 1.00D-09 XBig12= 1.34D-06 1.08D-04. 135 vectors produced by pass 6 Test12= 5.00D-14 1.00D-09 XBig12= 1.20D-08 9.46D-06. 67 vectors produced by pass 7 Test12= 5.00D-14 1.00D-09 XBig12= 1.06D-10 7.90D-07. 5 vectors produced by pass 8 Test12= 5.00D-14 1.00D-09 XBig12= 9.38D-13 7.29D-08. 3 vectors produced by pass 9 Test12= 5.00D-14 1.00D-09 XBig12= 8.28D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 1038 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.951 -0.157 227.957 3.816 -7.802 186.826 246.856 4.084 239.295 8.814 -13.821 211.924 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 C C C H N N C C C H N N B B H H H H N C H H H C H H H C H H C H H H C H H H C H H H C H H H 13 13 13 1 14 14 13 13 13 1 14 14 11 11 1 1 1 1 14 13 1 1 1 13 1 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.01460 0.00783 -0.00589 0.00014 -0.02991 0.00482 0.01455 0.00911 -0.00620 0.00014 -0.03232 0.00351 0.17052 -0.00104 -0.00395 0.00089 0.00024 -0.02425 0.03488 -0.00082 0.00074 0.00026 0.00278 -0.00069 0.00044 0.00043 0.00290 0.28660 -0.00446 -0.00342 -0.00324 0.00110 0.00102 0.00004 -0.00234 0.00114 0.00106 0.00003 -0.00198 0.00115 0.00130 0.00004 -0.00260 0.00118 0.00122 0.00003 16.40937 8.79812 -6.61821 0.63576 -9.66453 1.55727 16.35960 10.24052 -6.97500 0.63042 -10.44274 1.13345 244.59460 -1.48610 -17.64893 3.99278 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0.8042 -0.0436 -0.0399 0.0834 -5.847 -5.349 11.196 -2.086 -1.909 3.995 -1.95 -1.784 3.735 1 C 13 0.6635 0.6734 -0.326 0.731 -0.4904 0.4746 -0.1597 0.5532 0.8176 -0.0292 -0.0269 0.0561 -3.919 -3.613 7.533 -1.398 -1.289 2.688 -1.307 -1.205 2.513 2 C 13 -0.1279 0.5807 0.804 0.2568 0.8024 -0.5387 0.958 -0.1376 0.2518 -0.0112 0.0047 0.0066 -1.509 0.628 0.882 -0.539 0.224 0.315 -0.504 0.209 0.294 3 C 13 0.051 0.5869 0.8081 -0.1683 0.8026 -0.5723 0.9844 0.1068 -0.1397 -0.0012 -1.0E-4 0.0013 -0.658 -0.056 0.714 -0.235 -0.02 0.255 -0.219 -0.019 0.238 4 H 1 -0.1844 0.5735 0.7982 0.2307 0.8147 -0.532 0.9554 -0.086 0.2825 -0.0833 0.0399 0.0434 -3.211 1.537 1.674 -1.146 0.548 0.597 -1.071 0.513 0.558 5 N 14 0.7132 0.6826 -0.1594 0.6132 -0.4974 0.6137 -0.3396 0.5354 0.7733 -0.0195 -0.013 0.0324 -0.75 -0.501 1.251 -0.268 -0.179 0.446 -0.25 -0.167 0.417 6 N 14 0.4271 -0.5356 0.7285 0.6107 0.765 0.2044 0.6668 -0.3576 -0.6538 -0.0423 -0.0389 0.0812 -5.678 -5.222 10.9 -2.026 -1.863 3.889 -1.894 -1.742 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -833.6750733 0.762506 0. 0.750111 2.236E-9 3.498E-6 0.3906387 0.4128669 -833.2622063 -833.2612621 -833.3359927 3.3982214,2.3131478,-5.7113692,-5.3074291,3.2512557,2.9461511 C01 [X(C13H26B2N5)] -0.3787578 -0.2388904 0.7093135 0.126908 0.1333369 0.0331797 0.0443283 0.3790891 0.2174641 0.1354419 0.2302369 0.1386151 0.2128122 0.3525817 0.2041914 -0.0512069 -0.051614 0.1172103 0.1469395 0.2794913 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AuxInfo=1/0/N:31,35,39,43,3,9,1,2,7,8,13,14,5,6,11,12;28,20,24,19/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16);(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.4;1.3/rA:46nC3C3C3HNNC3C3C3HNNB4B4HHHHNCHHHCHHHC3HHCHHHCHHHCHHHCHHH/rB:;s1s2;s3;s1;s2s5;;;s7s8;s9;s7;s8s11;s5s11;s6s12;s13;s14;s14;s13;;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s1;s31;s31;s31;s2;s35;s35;s35;s7;s39;s39;s39;s8;s43;s43;s43;/rC:2.303,-1.6804,1.2659;1.2574,-3.0215,-.1768;2.3311,-2.9622,.7107;3.0427,-3.7536,.9301;1.2629,-1.0214,.725;.6324,-1.832,-.1487;-1.6118,1.2925,1.3386;-2.6465,-.0048,-.152;-2.859,1.0184,.771;-3.8041,1.4989,1.0086;-.7119,.4707,.7683;-1.3379,-.3113,-.1337;.8067,.4239,.9216;-.5338,-1.2984,-1.0328;1.1854,.8954,1.9713;-.0773,-.7018,-2.0015;-1.2533,-2.2256,-1.3563;1.3301,1.1567,-.1748;.8754,2.8755,-1.7707;.8907,4.0027,-.8755;1.9242,4.3441,-.7126;.3187,4.8394,-1.3061;.4521,3.7669,.1191;-.4499,2.4712,-2.1736;-.9651,3.3091,-2.67;-.3868,1.6341,-2.8834;-1.0815,2.1414,-1.3218;1.7579,1.8331,-1.4304;1.7456,1.0013,-2.1465;2.771,2.1859,-1.1928;3.2022,-1.0553,2.2759;3.7004,-.1634,1.8669;2.6378,-.7342,3.1645;3.9717,-1.7726,2.5881;.8074,-4.1407,-1.0531;-.2243,-4.4396,-.8163;.828,-3.8489,-2.1135;1.4644,-5.0091,-.9169;-1.2382,2.2729,2.3962;-.7871,1.7664,3.2629;-.501,3.0003,2.025;-2.1285,2.8198,2.7316;-3.6137,-.6893,-1.0563;-3.3312,-.558,-2.1114;-3.6445,-1.7709,-.8587;-4.6198,-.2764,-.9097; Gaussian 16 19-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 132 C1[X(C13H26B2N5)] 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 0 247.79459999999995 AuxInfo=1/0/N:31,35,39,43,3,9,1,2,7,8,13,14,5,6,11,12;28,20,24,19/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16);(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.4;1.3/rA:46nC3C3C3HNNC3C3C3HNNB4B4HHHHNCHHHCHHHC3HHCHHHCHHHCHHHCHHH/rB:;s1s2;s3;s1;s2s5;;;s7s8;s9;s7;s8s11;s5s11;s6s12;s13;s14;s14;s13;;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s1;s31;s31;s31;s2;s35;s35;s35;s7;s39;s39;s39;s8;s43;s43;s43;/rC:2.303,-1.6804,1.2659;1.2574,-3.0215,-.1768;2.3311,-2.9622,.7107;3.0427,-3.7536,.9301;1.2629,-1.0214,.725;.6324,-1.832,-.1487;-1.6118,1.2925,1.3386;-2.6465,-.0048,-.152;-2.859,1.0184,.771;-3.8041,1.4989,1.0086;-.7119,.4707,.7683;-1.3379,-.3113,-.1337;.8067,.4239,.9216;-.5338,-1.2984,-1.0328;1.1854,.8954,1.9713;-.0773,-.7018,-2.0015;-1.2533,-2.2256,-1.3563;1.3301,1.1567,-.1748;.8754,2.8755,-1.7707;.8907,4.0027,-.8755;1.9242,4.3441,-.7126;.3187,4.8394,-1.3061;.4521,3.7669,.1191;-.4499,2.4712,-2.1736;-.9651,3.3091,-2.67;-.3868,1.6341,-2.8834;-1.0815,2.1414,-1.3218;1.7579,1.8331,-1.4304;1.7456,1.0013,-2.1465;2.771,2.1859,-1.1928;3.2022,-1.0553,2.2759;3.7004,-.1634,1.8669;2.6378,-.7342,3.1645;3.9717,-1.7726,2.5881;.8074,-4.1407,-1.0531;-.2243,-4.4396,-.8163;.828,-3.8489,-2.1135;1.4644,-5.0091,-.9169;-1.2382,2.2729,2.3962;-.7871,1.7664,3.2629;-.501,3.0003,2.025;-2.1285,2.8198,2.7316;-3.6137,-.6893,-1.0563;-3.3312,-.558,-2.1114;-3.6445,-1.7709,-.8587;-4.6198,-.2764,-.9097; chk=51_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 12 12 12 1 14 14 12 12 12 1 14 14 11 11 1 1 1 1 14 12 1 1 1 12 1 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 11.0093053 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 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 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 2 2 0 0 0 1 2 2 3 3 1 1 1 1 2 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 4.5500000 4.5500000 2.7500000 2.7500000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "51_TMA_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1110 A 984 A 984 1462 1110 75 74 1645.9927768150 46 46 46 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 -0.0426331240 0.000000 2.230105 0.000000 1.397163 1.394336 0.000000 2.226635 2.224512 1.086588 0.000000 1.344834 2.193955 2.215347 3.267106 0.000000 2.194356 1.343884 2.213923 3.265775 1.348377 0.000000 4.916229 5.398010 5.834653 6.877027 3.740965 4.124479 0.000000 5.414415 4.933649 5.853812 6.898592 4.133556 3.753677 2.230507 0.000000 5.845891 5.844881 6.541062 7.591164 4.599228 4.600060 1.397344 1.394257 0.000000 6.889936 6.888919 7.591517 8.629761 5.666326 5.667215 2.226536 2.224440 1.086566 0.000000 3.736968 4.119054 4.587852 5.653999 2.475576 2.819745 1.345482 2.194431 2.215777 3.267469 0.000000 4.133997 3.752605 4.604563 5.671866 2.829522 2.488981 2.194299 1.344103 2.213652 3.265559 1.348023 0.000000 2.604910 3.644210 3.719408 4.738229 1.528341 2.503095 2.603406 3.641592 3.716638 4.735277 1.527107 2.500807 0.000000 3.671182 2.628639 3.743749 4.761462 2.528821 1.557677 3.673984 2.629177 3.745326 4.763076 2.530899 1.558583 2.929731 0.000000 2.895056 4.467816 4.216966 5.113362 2.287674 3.498482 2.895289 4.472392 4.220535 5.117260 2.286385 3.500681 1.211393 4.097946 0.000000 4.159256 3.239026 4.273826 5.257476 3.054879 2.283355 4.181879 3.241458 4.287593 5.271873 3.073969 2.286947 3.254764 1.225869 4.464144 0.000000 4.452053 2.885830 4.202761 5.100729 3.480426 2.273549 4.446060 2.884989 4.198420 5.096171 3.475196 2.272902 4.056183 1.217343 5.173089 2.030042 0.000000 3.327365 4.178809 4.330302 5.316427 2.357663 3.069233 3.311165 4.142803 4.296739 5.279896 2.351573 3.045548 1.418815 3.199725 2.166740 2.961746 4.417020 0.000000 5.658186 6.120468 6.508054 7.478985 4.643807 4.985042 4.284912 4.829069 4.884160 5.614019 3.840466 4.211245 3.641930 4.466788 4.244920 3.709201 5.542939 2.389120 0.000000 6.235192 7.068318 7.286996 8.249267 5.286026 5.885488 4.302345 5.393940 5.067237 5.644391 4.212494 4.912006 4.005524 5.491443 4.224455 4.933306 6.604491 2.963713 1.439557 0.000000 6.352315 7.415015 7.454701 8.337913 5.593976 6.334890 5.101283 6.333828 6.011623 6.623437 4.913730 5.713948 4.391674 6.162964 4.431923 5.579278 7.326053 3.286527 2.091955 1.100534 0.000000 7.284212 7.996784 8.305496 9.287543 6.274227 6.778307 4.827219 5.795671 5.386273 5.789084 4.944719 5.536122 4.969606 6.202748 5.200674 5.598684 7.237899 3.983034 2.093476 1.101173 1.781869 0.000000 5.866345 6.842352 7.011513 7.995373 4.894157 5.608253 3.445280 4.888792 4.352307 4.904071 3.555447 4.460979 3.456198 5.287406 3.494803 4.974634 6.402755 2.769532 2.132001 1.112287 1.786565 1.788635 0.000000 6.053520 6.088646 6.750969 7.783256 4.851271 4.877477 3.882665 3.878416 4.072456 4.724587 3.567267 3.562627 3.918065 3.939415 4.726279 3.199516 4.834616 2.981920 1.443042 2.414079 3.358353 2.636553 2.783721 0.000000 7.146130 7.157600 7.850055 8.882787 5.936668 5.944766 4.533638 4.488744 4.546922 4.986786 4.465673 4.436124 4.935941 4.908766 5.656159 4.162069 5.695757 4.015834 2.093892 2.673079 3.640144 2.418702 3.161853 1.101741 0.000000 5.952944 5.630513 6.436624 7.438420 4.774323 4.531129 4.409408 3.905455 4.454844 5.181094 3.846301 3.500010 4.167410 3.470757 5.156110 2.515962 4.240280 3.242259 2.091009 3.357685 4.170975 3.641358 3.777298 1.099393 1.784878 0.000000 5.723413 5.782415 6.467125 7.538578 4.437289 4.483517 2.842538 2.902390 2.966612 3.640912 2.701190 2.737410 3.398277 3.495149 4.187603 3.091008 4.370514 2.846236 2.137709 2.748262 3.775806 3.039678 2.659040 1.110439 1.787318 1.782828 0.000000 4.462277 5.038699 5.282764 6.199444 3.611002 4.042588 4.394877 4.940688 5.179324 6.082420 3.576368 3.982970 2.902185 3.900827 3.574722 3.181160 5.054256 1.489009 1.407516 2.401516 2.616882 3.335325 2.801063 2.415376 3.336152 2.598121 2.858100 0.000000 4.375691 4.505640 4.920949 5.810026 3.545447 3.641186 4.847991 4.927541 5.451074 6.403208 3.849279 3.909294 3.260087 3.424219 4.157023 2.498993 4.475617 2.020977 2.100182 3.369631 3.641656 4.180024 3.801898 2.642323 3.598338 2.343195 3.157877 1.097539 0.000000 4.605683 5.517207 5.506308 6.313275 4.029794 4.669818 5.139575 5.935555 6.075828 6.967717 4.349507 4.923493 3.381356 4.804972 3.767049 4.135883 5.973490 2.042453 2.098217 2.633804 2.367572 3.614859 3.098044 3.378996 4.171571 3.624069 3.854837 1.098760 1.834089 0.000000 1.489723 3.696469 2.616245 3.019473 2.483365 3.617452 5.437421 6.419144 6.580464 7.564276 4.463421 5.193519 3.124179 4.996428 2.822330 5.401503 5.866334 3.795242 6.102501 6.392035 6.302228 7.476145 5.955566 6.750788 7.802368 6.836105 6.443047 4.915912 5.090096 4.766939 0.000000 2.148260 4.279448 3.323391 3.768240 2.825111 4.032321 5.533373 6.662111 6.754436 7.734139 4.591022 5.423007 3.100260 5.255942 2.730726 5.433717 6.259447 3.395492 5.517920 5.724625 5.488700 6.821369 5.390102 6.363350 7.376219 6.519298 6.192437 4.316453 4.613553 3.967981 1.100483 0.000000 2.147557 4.278023 3.328533 3.777994 2.814908 4.025456 5.049797 6.281290 6.246145 7.150690 4.291177 5.182991 3.118406 5.290980 2.487725 5.836110 6.148354 4.054199 6.363362 6.466233 6.428846 7.511931 5.857609 6.950138 7.960572 7.164780 6.498411 5.336566 5.658150 5.247013 1.100590 1.771661 0.000000 2.131030 4.070904 2.762489 2.745260 3.372383 4.317978 6.490946 7.377968 7.599344 8.582630 5.502830 6.142996 4.197524 5.799629 3.906717 6.213344 6.562363 4.815892 7.084585 7.405645 7.245749 8.498685 7.012135 7.761155 8.822934 7.780725 7.492816 5.835322 5.921706 5.604195 1.097347 1.784201 1.786080 0.000000 3.697022 1.491005 2.611825 3.013155 3.619288 2.485660 6.410341 5.463290 6.586813 7.571150 5.185691 4.484632 4.973490 3.142916 5.886643 3.675321 2.829544 5.395142 7.053120 8.145768 8.564725 8.996915 8.001931 6.823074 7.826622 6.174482 6.565460 6.060680 5.340074 6.625769 5.131951 5.719689 5.722135 5.373942 0.000000 4.282131 2.148391 3.323388 3.767440 4.033831 2.824752 6.278986 5.096688 6.265048 7.170186 5.182703 4.329996 5.266669 3.163831 6.182308 3.923959 2.500496 5.843558 7.458647 8.515854 9.043247 9.307774 8.287345 7.046520 8.001755 6.417897 6.655870 6.607065 5.937546 7.280875 5.723310 6.394467 6.145614 6.025771 1.099986 0.000000 4.277678 2.149361 3.319903 3.765253 4.029996 2.822433 6.656042 5.540436 6.753079 7.733203 5.416175 4.596165 5.241110 3.086617 6.270683 3.276552 2.745957 5.391348 6.733224 7.948797 8.383797 8.740492 7.945173 6.448273 7.400086 5.668405 6.336880 5.797888 4.936349 6.406312 5.719064 6.138161 6.390140 6.024875 1.100022 1.771783 0.000000 4.067944 2.131017 2.755007 2.734684 4.317154 3.372797 7.366124 6.521308 7.607279 8.591779 6.132251 5.525853 5.773230 4.216048 6.578944 4.701617 3.914947 6.211738 7.952462 9.030085 9.366639 9.922461 8.894701 7.822960 8.841245 7.171123 7.600963 6.867641 6.141311 7.317807 5.370855 6.019121 6.025721 5.389482 1.097356 1.784995 1.784067 0.000000 5.426503 6.393671 6.556509 7.536202 4.461113 5.179481 1.489807 3.696571 2.615725 3.017991 2.484980 3.617895 3.126523 5.000886 2.819980 5.434782 5.858175 3.801623 4.711068 4.269466 4.894384 4.766318 3.205363 4.641554 5.178291 5.385880 3.723700 4.879918 5.581789 5.381669 5.550600 5.532235 4.965531 6.599030 7.564236 7.510462 7.879300 8.444453 0.000000 5.041533 6.239769 6.212596 7.111884 4.291295 5.157801 2.146567 4.272690 3.325901 3.775675 2.812016 4.019636 3.134327 5.282985 2.513514 5.857439 6.122900 4.083122 5.415866 4.994222 5.458932 5.616212 3.926969 5.492366 6.132769 6.160759 4.609473 5.339376 6.021729 5.717445 4.985033 5.080369 4.241727 5.968790 7.487608 7.447899 7.940099 8.273261 1.100570 0.000000 5.508889 6.648413 6.730510 7.705280 4.579935 5.418614 2.149836 4.286341 3.325704 3.767931 2.832407 4.040731 3.092795 5.275425 2.697702 5.486154 6.269674 3.404534 4.039527 3.369627 3.896360 3.892337 2.264615 4.232106 4.727954 5.096281 3.503702 4.290130 5.142409 4.660847 5.497730 5.261726 5.009707 6.565339 7.885493 7.968832 8.111997 8.756014 1.100148 1.771112 0.000000 6.483728 7.351419 7.576544 8.555465 5.503028 6.128524 2.130772 4.069602 2.760896 2.742443 3.373340 4.317314 4.199032 5.802868 3.906872 6.245898 6.552299 4.814014 5.412701 4.850288 5.532586 5.135171 3.792265 5.196116 5.547018 5.997293 4.241063 5.779273 6.489291 6.309304 6.606125 6.604779 5.961212 7.637041 8.449428 8.301400 8.757116 9.354797 1.097336 1.786479 1.783385 0.000000 6.432951 5.471728 6.605259 7.592275 5.202416 4.489900 3.697330 1.490581 2.612430 3.014662 3.618714 2.484582 4.969090 3.139641 5.891466 3.660571 2.832259 5.350354 5.776725 6.506691 7.491399 6.789141 6.145754 4.609423 5.060262 4.376029 3.807330 5.946127 5.724455 7.003529 7.595665 7.894150 7.543085 8.484953 5.608825 5.060707 5.552425 6.668377 5.132014 5.716241 5.726793 5.372851 0.000000 6.664122 5.555709 6.768022 7.751640 5.419056 4.602763 4.275848 2.148040 3.319079 3.766804 4.026351 2.818707 5.223608 3.088200 6.259457 3.258937 2.769212 5.330927 5.440679 6.336569 7.321634 6.565238 6.163917 4.181154 4.567843 3.751150 3.601637 5.663918 5.311050 6.753472 7.885495 8.088621 7.968359 8.768897 5.575291 5.137790 5.303630 6.651038 5.719573 6.384222 6.146647 6.025822 1.100123 0.000000 6.316302 5.104626 6.292098 7.200615 5.210863 4.335901 4.283016 2.148222 3.324653 3.768848 4.033889 2.824245 5.272642 3.151190 6.200548 3.895380 2.484387 5.812570 6.546072 7.341878 8.271940 7.720328 6.957464 5.470862 6.022189 5.128990 4.700033 6.519341 6.196587 7.544968 7.564083 7.997544 7.531807 8.359906 5.047137 4.338386 5.088791 6.048977 5.721687 6.137182 6.400149 6.021911 1.099975 1.771583 0.000000 7.391219 6.527896 7.625913 8.613286 6.150927 5.530358 4.069872 2.131159 2.757127 2.738055 4.318011 3.372527 5.769873 4.213643 6.585887 4.691164 3.915603 6.164018 6.393189 6.976869 8.013149 7.121552 6.567397 5.151133 5.413923 5.046143 4.305253 6.737615 6.609124 7.795246 8.481648 8.771973 8.335527 9.396169 6.663964 6.054890 6.624958 7.708171 5.372449 6.022716 6.026046 5.389979 1.097336 1.784293 1.785350 0.000000 C13H26B2N5(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 0 247.79459999999995 AuxInfo=1/0/N:31,35,39,43,3,9,1,2,7,8,13,14,5,6,11,12;28,20,24,19/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16);(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.4;1.3/rA:46nC3C3C3HNNC3C3C3HNNB4B4HHHHNCHHHCHHHC3HHCHHHCHHHCHHHCHHH/rB:;s1s2;s3;s1;s2s5;;;s7s8;s9;s7;s8s11;s5s11;s6s12;s13;s14;s14;s13;;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s1;s31;s31;s31;s2;s35;s35;s35;s7;s39;s39;s39;s8;s43;s43;s43;/rC:-2.6862,-1.3039,.7185;-3.1856,.4499,-.5653;-3.7488,-.6349,.1056;-4.8009,-.9032,.1478;-1.5553,-.6418,.4165;-1.8576,.4172,-.3615;1.7219,.6518,1.674;1.2622,2.3819,.3432;2.1346,1.9441,1.3389;2.9617,2.4985,1.7737;.6609,.3474,.9045;.3853,1.3929,.0994;-.1036,-.9673,.7663;-.7326,1.2975,-.9825;-.0053,-1.6707,1.7476;-.2924,.7543,-1.9894;-1.1689,2.411,-1.2098;.442,-1.6155,-.3717;2.3708,-1.8179,-1.7669;3.2326,-2.4988,-.8363;3.0316,-3.5807,-.8546;4.2878,-2.343,-1.1097;3.0968,-2.1477,.2103;2.6837,-.419,-1.9321;3.7225,-.3036,-2.2806;2.0152,.0286,-2.6813;2.5739,.1647,-.9938;1.0035,-2.1312,-1.6508;.3754,-1.62,-2.3916;.812,-3.2115,-1.5913;-2.689,-2.526,1.5704;-2.0837,-3.3266,1.1191;-2.2644,-2.3176,2.5641;-3.7154,-2.8933,1.6962;-3.8417,1.5008,-1.395;-3.6574,2.5038,-.9829;-3.4545,1.4942,-2.4246;-4.9249,1.3285,-1.428;2.2676,-.2923,2.6891;1.4996,-.5637,3.4292;2.613,-1.2264,2.2217;3.1145,.169,3.2127;1.2304,3.6764,-.395;1.3548,3.5191,-1.4767;.2705,4.1932,-.2486;2.0386,4.329,-.0413; 0.4030814 0.2689752 0.2273124 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= 1103 1102 1102 1102 1103 MxSgAt= 46 MxSgA2= 46. 1 open 1 1 1 -834.138573916271 -834.348532930927 -0.209959014656 -834.565860236581 -0.217327305654 -834.566157640537 -0.000297403956 -834.566262185500 -0.000104544963 -834.566292598485 -0.000030412985 -834.566294038909 -0.000001440424 -834.566294499828 -0.000000460920 -834.566294678639 -0.000000178810 -834.566294763064 -0.000000084426 -834.566294786295 -0.000000023230 -834.566294791290 -0.000000004996 -834.566294793152 -0.000000001861 -834.566294793703 -0.000000000551 -834.566294793782 -0.000000000079 -834.566294793811 -0.000000000029 -834.566294793846 -0.000000000035 -834.566294794 17 0.7625 8.297680383649e+02 -5.229072397353e+03 1.918787920503e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570375810 LenY= 1569142600 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. 0.7625 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 C C C H N N C C C H N N B B H H H H N C H H H C H H H C H H C H H H C H H H C H H H C H H H 13 13 13 1 14 14 13 13 13 1 14 14 11 11 1 1 1 1 14 13 1 1 1 13 1 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.00518 0.00194 -0.00338 0.00013 -0.01634 0.00190 0.00548 0.00235 -0.00385 0.00013 -0.01839 0.00120 0.12118 -0.00061 -0.00396 0.00075 0.00021 -0.02674 0.01559 -0.00026 0.00066 0.00026 0.00297 -0.00022 0.00046 0.00035 0.00313 0.19471 -0.00435 -0.00326 -0.00205 0.00110 0.00099 0.00004 -0.00161 0.00115 0.00109 0.00003 -0.00103 0.00116 0.00131 0.00004 -0.00180 0.00123 0.00126 0.00003 5.82594 2.18320 -3.79937 0.58426 -5.28041 0.61317 6.16390 2.64303 -4.33162 0.59731 -5.94151 0.38751 173.82058 -0.87993 -17.68231 3.34406 0.95273 -119.51856 5.03644 -0.28935 2.93587 1.17930 13.28728 -0.24740 2.05118 1.54243 13.97685 218.88685 -19.43172 -14.55626 -2.30736 4.93833 4.41172 0.16723 -1.80502 5.15672 4.89356 0.12183 -1.15454 5.19007 5.85031 0.19315 -2.02173 5.50311 5.61236 0.14129 2.07884 0.77902 -1.35571 0.20848 -1.88418 0.21879 2.19943 0.94310 -1.54563 0.21314 -2.12008 0.13827 62.02350 -0.31398 -6.30949 1.19324 0.33996 -42.64719 1.79713 -0.10325 1.04759 0.42081 4.74123 -0.08828 0.73191 0.55038 4.98729 78.10427 -6.93372 -5.19403 -0.82332 1.76212 1.57421 0.05967 -0.64408 1.84005 1.74614 0.04347 -0.41197 1.85195 2.08754 0.06892 -0.72140 1.96365 2.00263 0.05042 1.94332 0.72824 -1.26733 0.19489 -1.76135 0.20453 2.05606 0.88162 -1.44487 0.19924 -1.98187 0.12926 57.98030 -0.29351 -5.89818 1.11546 0.31780 -39.86710 1.67998 -0.09652 0.97930 0.39337 4.43216 -0.08252 0.68420 0.51450 4.66218 73.01279 -6.48172 -4.85544 -0.76965 1.64725 1.47159 0.05578 -0.60209 1.72010 1.63232 0.04064 -0.38511 1.73122 1.95145 0.06443 -0.67438 1.83564 1.87208 0.04713 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 -0.039119 -0.025337 0.005703 0.001287 0.040889 -0.010017 0.015263 -0.001084 -0.000890 -0.000178 0.001074 -0.009345 -0.059761 -0.000798 -0.014323 -0.001985 -0.000279 -0.044382 -0.072822 0.006412 0.001644 0.005787 0.003371 -0.001077 0.001482 -0.003132 -0.000537 -0.217378 -0.010450 -0.033546 0.001377 0.000679 0.000401 0.000661 0.000097 -0.000042 0.000080 0.000828 -0.000142 -0.001124 0.000426 0.000121 -0.000864 -0.001108 -0.000697 -0.000849 0.001689 -0.002612 -0.000761 -0.000528 -0.001120 -0.003200 -0.024919 -0.015582 0.002609 0.000225 0.021370 0.002667 -0.039748 0.002824 -0.002541 0.002733 0.001382 -0.040434 -0.112186 -0.003288 0.001273 -0.003236 -0.003950 0.008563 0.000847 0.004222 0.003454 -0.195437 -0.014341 0.041579 -0.000343 0.000735 -0.001036 -0.000135 0.000276 0.000894 -0.000096 -0.000323 -0.000715 -0.001440 -0.001663 -0.001135 0.001480 0.001307 0.001564 0.001722 0.037430 0.027949 -0.004941 -0.000758 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 NSF 2024-12-19T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-834.5662948 S2=0.762531 S2-1=0. S2A=0.750113 RMSD=3.114e-09 Dipole=-0.3911765,-0.3050845,0.7294544 Quadrupole=3.5674449,2.1510363,-5.7184812,-5.4613094,3.2554211,3.0039548 PG=C01 [X(C13H26B2N5)] 0 2.3030397305 -1.6803869819 1.2659099767 0 1.2573560311 -3.0214505275 -0.1768169482 0 2.3311264806 -2.9621876172 0.7106955185 0 3.0426555611 -3.7535668608 0.9300542956 0 1.2629304494 -1.021436957 0.7250440099 0 0.6324189518 -1.8320434675 -0.1487368984 0 -1.611836732 1.2924509558 1.3386016458 0 -2.64647178 -0.0047620805 -0.1520130089 0 -2.8589546529 1.0183795589 0.771017501 0 -3.8040727619 1.4989485238 1.0085686349 0 -0.7119245641 0.4707278589 0.7682933856 0 -1.3379280883 -0.3113423632 -0.133732526 0 0.8067426299 0.4239244183 0.9216381671 0 -0.5338276264 -1.2984380535 -1.0327577803 0 1.1854449509 0.8954207822 1.971280926 0 -0.0773056571 -0.7018413043 -2.0014764077 0 -1.2533181389 -2.2255812129 -1.3562760891 0 1.3301152931 1.1567242964 -0.1747748329 0 0.8754461349 2.8754745576 -1.7707281408 0 0.8906908582 4.0026899976 -0.8754748683 0 1.9241828144 4.3440603729 -0.7125767738 0 0.318730672 4.839355409 -1.3060960151 0 0.4521210153 3.7669067494 0.1191329054 0 -0.4499428991 2.4712353264 -2.1735993111 0 -0.9651225289 3.3091068812 -2.6699809146 0 -0.3867658336 1.6340720529 -2.8834096384 0 -1.0814550048 2.1414162348 -1.3218448123 0 1.7578870564 1.8330695057 -1.4304485194 0 1.745633346 1.0013442232 -2.1464622431 0 2.7709647883 2.1858823124 -1.1928133876 0 3.2021840811 -1.0553480373 2.2759304772 0 3.7003758412 -0.1633963546 1.866918872 0 2.637757101 -0.7342222867 3.1645246401 0 3.9717483792 -1.7726282416 2.5881015966 0 0.807429088 -4.1407149027 -1.0531211392 0 -0.2243273653 -4.4396442397 -0.8162907897 0 0.8279945012 -3.848850936 -2.1135176903 0 1.4644143531 -5.009055334 -0.9169428864 0 -1.2382192725 2.2729400538 2.3962285741 0 -0.7870916456 1.7663732329 3.2629052628 0 -0.5010259075 3.0003030687 2.0249955132 0 -2.1284991576 2.8198439481 2.7315549954 0 -3.6137184139 -0.6892859289 -1.0562760892 0 -3.3312124827 -0.5580325698 -2.111374465 0 -3.6445270707 -1.770930584 -0.8586894479 0 -4.619779525 -0.2763564791 -0.9097272741