Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 27-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 49 49 70 71 407 (5D, 7F) def2SVP 141 141 C1[X(C14H31BN3)] C1[X(C14H31BN3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 220.9808999999999 0 2 AuxInfo=1/0/N:42,46,34,38,23,27,19,18,32,16,31,1,17,20;4,8,11,3/E:(1,2)(3,4)(5,6)(7,8)(13,14);(1,2,3)/CRV:7.3,8.3,10.3;/rA:49nBHNCHHHCHHCHHHHC3NC3C3NHHCHHHCHHHCCHCHHHCHHHCHHHCHHH/rB:;;s3;s4;s4;s4;s2s3;s8;s8;s3;s11;s11;s11;s1;s1;s16;;s17s18;s16s18;s19;s18;s17;s23;s23;s23;s20;s27;s27;s27;s1;s31;s32;s31;s34;s34;s34;s31;s38;s38;s38;s32;s42;s42;s42;s32;s46;s46;s46;/rC:.369,-.2005,.3967;.1056,1.8332,-.5941;-1.187,3.0127,-.1394;-1.0825,3.1359,1.2946;-1.0066,2.1556,1.8088;-.1827,3.7155,1.5504;-1.9579,3.6754,1.6889;-.0195,2.4275,-.7366;-.1051,2.4869,-1.8487;.878,3.0422,-.467;-2.4233,2.4131,-.5844;-2.4816,2.4518,-1.6837;-2.5396,1.3519,-.2742;-3.28,2.9771,-.1832;.3845,.206,1.5418;-.9425,-.9302,.1048;-1.7913,-1.4692,1.0689;-2.8691,-1.7159,-.8325;-2.9545,-1.936,.5011;-1.651,-1.1074,-1.0707;-3.7431,-2.3896,1.0941;-3.5694,-1.9413,-1.6334;-1.4702,-1.527,2.4742;-.438,-1.8694,2.6134;-1.5703,-.5363,2.9469;-2.16,-2.23,2.967;-1.2355,-.6127,-2.3564;-2.0985,-.1654,-2.8772;-.4701,.1547,-2.2109;-.8173,-1.4084,-2.9865;1.827,-.77,-.0935;2.8885,.3569,-.1748;2.5463,1.0169,-.9901;1.7537,-1.5016,-1.4439;2.6748,-2.0647,-1.6625;.9304,-2.2263,-1.4567;1.5992,-.7906,-2.2716;2.2261,-1.8433,.9637;2.3141,-1.4082,1.971;1.4593,-2.6352,1.018;3.1821,-2.3262,.7162;4.2992,-.1105,-.5584;4.3167,-.6795,-1.4992;4.9676,.7554,-.6893;4.7428,-.7451,.226;2.9767,1.2243,1.084;3.3098,.6367,1.9551;3.707,2.037,.9411;2.0088,1.6742,1.3396; /usr/local/CompChem/Gaussian/g16/g16 Output=66_a_TMA.log chk=66_a_TMA.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 11 1 14 12 1 1 1 12 1 1 12 1 1 1 1 12 14 12 12 14 1 1 12 1 1 1 12 1 1 1 12 12 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 2 0 1 1 1 0 1 1 0 1 1 1 1 0 2 0 0 2 1 1 0 1 1 1 0 1 1 1 0 0 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 3 3 3 4 4 4 5 8 8 9 11 11 11 16 16 17 17 18 18 18 19 20 23 23 23 27 27 27 31 31 31 32 32 32 34 34 34 38 38 38 42 42 42 46 46 46 2 15 16 31 8 29 4 8 11 5 6 7 15 9 10 29 12 13 14 17 20 19 23 19 20 22 21 27 24 25 26 28 29 30 32 34 38 33 42 46 35 36 37 39 40 41 43 44 45 47 48 49 2.2774 1.2152 1.529 1.6402 0.6239 2.4005 1.443 1.436 1.4443 1.1096 1.1006 1.1013 2.4098 1.117 1.1206 2.3882 1.1015 1.1117 1.1013 1.393 1.3839 1.3761 1.4426 1.3543 1.3824 1.0875 1.0859 1.4388 1.0964 1.1022 1.1013 1.1028 1.0936 1.0977 1.5503 1.5376 1.5585 1.1034 1.5348 1.5312 1.1014 1.0969 1.102 1.1008 1.1037 1.0992 1.0996 1.1016 1.1021 1.1024 1.1019 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 2 2 2 15 15 16 1 8 4 4 8 3 3 3 5 5 6 4 2 2 2 3 3 9 8 3 3 3 12 12 13 1 1 1 17 16 16 19 19 19 20 17 17 18 16 16 18 17 17 17 24 24 25 20 20 20 28 28 29 2 2 9 1 1 1 32 32 34 31 31 31 33 33 42 31 31 31 35 35 36 31 31 31 39 39 40 32 32 32 43 43 44 32 32 32 47 47 48 1 1 1 1 1 1 2 2 3 3 3 4 4 4 4 4 4 5 8 8 8 8 8 8 9 11 11 11 11 11 11 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 23 23 23 27 27 27 27 27 27 29 29 29 31 31 31 31 31 31 32 32 32 32 32 32 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 46 46 46 46 46 46 15 16 31 16 31 31 29 29 8 11 11 5 6 7 6 7 7 15 3 9 10 9 10 10 29 12 13 14 13 14 14 5 17 20 20 19 23 23 20 22 22 18 21 21 18 27 27 24 25 26 25 26 26 28 29 30 29 30 30 9 27 27 32 34 38 34 38 38 33 42 46 42 46 46 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 47 48 49 48 49 49 96.4755 104.1179 106.4297 110.5183 112.7316 122.66 72.3271 117.663 112.9067 113.8009 113.4914 112.9582 109.5801 109.8852 107.5522 108.7397 107.9811 134.662 117.1479 107.0583 107.8796 109.2758 109.121 105.7647 96.3601 109.7671 113.5699 109.941 107.8455 107.7209 107.8052 111.5698 125.1112 131.4803 103.0911 111.1423 123.6488 125.2082 107.2702 130.6101 122.1195 107.3313 122.0143 130.6536 111.1627 124.5556 124.0423 110.2259 111.198 108.787 108.1608 109.4785 108.9654 109.6012 108.9333 111.9459 109.0207 108.7284 108.5629 34.7568 138.4252 144.3315 111.8349 112.6674 105.3107 109.416 111.1459 106.2776 105.1362 114.9065 114.0842 106.4148 106.645 108.969 112.1914 111.1209 111.058 106.7185 107.3364 108.1946 111.6569 110.4593 111.8743 107.1028 108.0682 107.463 112.7069 110.3624 111.551 107.1842 107.7352 107.0344 111.4119 110.4475 111.8961 107.1756 107.5162 108.201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A99 A100 1 1 2 2 8 8 29 29 -1 -2 189.9901 estimate D2E/DX2|estimate D2E/DX2 170.4913 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 15 16 31 2 16 31 2 2 15 15 31 31 2 2 2 15 15 15 16 16 16 29 29 29 1 1 8 8 8 8 8 11 11 11 4 4 4 11 11 11 4 4 4 8 8 8 3 6 7 4 2 3 10 8 8 1 1 20 20 1 1 17 17 16 16 23 23 16 16 16 19 19 19 20 20 22 22 19 19 22 22 16 16 16 18 18 18 20 20 28 28 30 30 1 1 1 34 34 34 38 38 38 1 1 1 32 32 32 38 38 38 1 1 1 32 32 32 34 34 34 31 31 31 33 33 33 46 46 46 31 31 31 33 33 33 42 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 8 8 8 9 9 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 2 2 2 15 15 15 16 16 16 16 16 16 31 31 31 31 31 31 31 31 31 8 8 8 29 29 29 29 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 11 11 5 5 5 15 9 9 9 29 29 17 17 17 17 20 20 20 20 19 19 19 19 23 23 23 23 23 23 19 19 19 19 20 20 20 20 27 27 27 27 27 27 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42 46 46 46 46 46 46 46 46 46 29 29 29 5 5 5 17 20 17 20 17 20 32 34 38 32 34 38 32 34 38 3 9 10 9 27 9 27 5 6 7 5 6 7 2 9 10 2 9 10 12 13 14 12 13 14 15 15 15 1 29 29 29 2 27 19 23 19 23 18 27 18 27 18 21 18 21 24 25 26 24 25 26 17 21 17 21 16 27 16 27 28 29 30 28 29 30 2 9 2 9 2 9 33 42 46 33 42 46 33 42 46 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 43 44 45 43 44 45 43 44 45 47 48 49 47 48 49 47 48 49 -163.0984 -50.0012 80.8666 32.1423 -75.5912 143.0082 -123.3274 49.066 -20.7184 151.675 116.1656 -71.441 38.3891 -85.3515 159.2274 -66.1491 170.1104 54.6893 157.8006 34.0601 -81.3611 101.5823 -21.4699 -134.898 -172.8252 65.6533 16.6835 -104.838 -63.7765 56.1108 174.6056 67.4729 -172.6399 -54.145 65.6707 -172.4203 -57.2142 -65.7327 56.1763 171.3823 173.8335 -65.3653 55.51 -55.2043 65.5968 -173.5279 51.0651 -69.9801 173.3269 -52.7383 19.1392 -108.6633 133.9941 -8.2153 95.8231 173.6863 -6.6078 -0.47 179.236 -173.324 1.237 0.293 174.854 0.4807 -179.7986 -179.2197 0.501 -44.5707 75.3743 -164.617 135.0936 -104.9614 15.0473 -0.2768 -179.9646 179.5895 -0.0983 -0.0164 -174.6106 -179.8965 5.5092 -136.155 -16.9523 103.118 37.7214 156.924 -83.0056 -31.5468 -88.0004 88.0171 31.5635 -153.6866 149.8599 -66.3314 177.0299 50.1521 59.2195 -57.4192 175.703 176.2831 59.6444 -67.2333 -167.6324 -48.2505 72.2413 67.2976 -173.3205 -52.8287 -52.7943 66.5876 -172.9206 -60.8144 58.2548 177.9196 60.4742 179.5435 -60.7917 179.4375 -61.4932 58.1715 54.7454 174.542 -66.6067 -61.1614 58.6351 177.4865 -175.808 -56.0114 62.8399 64.1231 -176.8823 -56.2767 179.7276 -61.2778 59.3278 -65.7752 53.2194 173.825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 425 A 407 A 667 425 1482.8436063050 49 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 65 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00029 0.00065 0.00070 0.00105 0.00141 0.00233 0.00268 0.00301 0.00332 0.00348 0.00430 0.00530 0.00637 0.00779 0.00974 0.01143 0.01200 0.01423 0.01653 0.01970 0.02099 0.02325 0.02442 0.02692 0.03285 0.03608 0.03645 0.03758 0.04445 0.04699 0.04850 0.05138 0.05184 0.05249 0.05283 0.05301 0.05398 0.05458 0.05492 0.05530 0.05606 0.05692 0.05897 0.06083 0.06477 0.06803 0.07256 0.07313 0.07541 0.07605 0.07697 0.07856 0.08540 0.08809 0.09512 0.09986 0.11068 0.11649 0.12257 0.13359 0.14984 0.15431 0.15855 0.15904 0.15956 0.15971 0.15990 0.15994 0.15997 0.16002 0.16010 0.16014 0.16022 0.16031 0.16047 0.16059 0.16084 0.16111 0.16153 0.16155 0.16356 0.16391 0.16660 0.17480 0.18005 0.18873 0.20119 0.21661 0.22559 0.22601 0.23340 0.23445 0.25099 0.26131 0.27224 0.28640 0.29065 0.29384 0.29582 0.29992 0.30643 0.30823 0.31913 0.32308 0.33093 0.33299 0.33385 0.33440 0.33479 0.33492 0.33509 0.33513 0.33522 0.33533 0.33551 0.33555 0.33579 0.33640 0.33666 0.33763 0.33862 0.33978 0.34016 0.34070 0.34121 0.34338 0.34732 0.35110 0.35290 0.36270 0.37994 0.38433 0.39250 0.39875 0.40153 0.42589 0.44776 0.48043 0.49327 0.52712 -2.27719038e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 5.97658 2.29722 2.86951 3.06708 2.10374 4.50405 2.72884 2.72739 2.72656 2.10530 2.08041 2.08107 5.16485 2.08125 2.07959 6.67388 2.08130 2.10182 2.08131 2.63622 2.62994 2.59870 2.72362 2.55734 2.60788 2.05209 2.05240 2.72151 2.07860 2.07831 2.07376 2.07652 2.07026 2.08045 2.95746 2.91619 2.91862 2.08961 2.89693 2.89215 2.08451 2.08197 2.07570 2.07802 2.08227 2.08534 2.07808 2.08167 2.08166 2.08122 2.08167 2.07772 1.94193 1.20499 1.68820 1.94958 2.00886 2.32225 1.10678 2.60644 1.95631 1.95726 1.95636 1.97062 1.92278 1.92201 1.87618 1.88884 1.88058 2.87723 1.96791 1.88839 1.87452 1.92255 1.92470 1.88310 1.28398 1.92298 1.97432 1.92276 1.88040 1.87817 1.88205 1.62781 2.14054 2.33849 1.80411 1.93307 2.18081 2.16820 1.87803 2.27458 2.13027 1.87800 2.13278 2.27232 1.93068 2.21188 2.13884 1.93338 1.93582 1.89714 1.88585 1.90812 1.90322 1.90667 1.91341 1.95416 1.88956 1.90031 1.89860 0.47964 1.97985 1.87164 1.94558 1.96243 1.84373 1.92449 1.92767 1.85623 1.85832 1.99877 1.96909 1.85556 1.85676 1.91520 1.94619 1.93784 1.96874 1.86815 1.85930 1.87849 1.95943 1.92316 1.95600 1.86360 1.88808 1.86899 1.96174 1.92553 1.94763 1.87403 1.88109 1.86981 1.94382 1.93357 1.94572 1.87136 1.87999 1.88641 3.71322 3.21733 -3.12765 -1.27737 1.05624 0.18866 -1.12095 2.08634 -2.03197 1.12079 -0.19241 2.96035 2.86773 -0.26270 0.35747 -1.81393 2.45180 -1.68964 2.42214 0.40469 1.53552 -0.63588 -2.65333 2.46671 0.33594 -1.69264 3.00408 1.56722 -0.21325 -1.65012 -1.08961 1.00817 3.08014 1.12886 -3.05655 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2.07831 2.07376 2.07652 2.07026 2.08045 2.95747 2.91619 2.91861 2.08961 2.89693 2.89215 2.08451 2.08197 2.07570 2.07802 2.08227 2.08534 2.07808 2.08167 2.08166 2.08122 2.08167 2.07772 1.94188 1.20512 1.68825 1.94959 2.00886 2.32224 1.10696 2.60622 1.95628 1.95725 1.95636 1.97062 1.92278 1.92200 1.87617 1.88886 1.88059 2.87759 1.96791 1.88837 1.87451 1.92257 1.92470 1.88310 1.28409 1.92298 1.97432 1.92276 1.88040 1.87817 1.88206 1.62791 2.14055 2.33848 1.80411 1.93307 2.18082 2.16820 1.87803 2.27458 2.13028 1.87800 2.13278 2.27232 1.93068 2.21186 2.13884 1.93337 1.93583 1.89714 1.88585 1.90810 1.90323 1.90666 1.91341 1.95415 1.88957 1.90031 1.89860 0.47977 1.97996 1.87165 1.94561 1.96241 1.84373 1.92448 1.92765 1.85624 1.85833 1.99878 1.96907 1.85554 1.85677 1.91520 1.94618 1.93785 1.96872 1.86817 1.85930 1.87849 1.95942 1.92317 1.95600 1.86360 1.88808 1.86899 1.96173 1.92552 1.94764 1.87404 1.88109 1.86981 1.94381 1.93358 1.94572 1.87136 1.87999 1.88641 3.71318 3.21711 -3.12763 -1.27730 1.05626 0.18851 -1.12123 2.08621 -2.03199 1.12066 -0.19244 2.96021 2.86751 -0.26302 0.35740 -1.81400 2.45173 -1.68969 2.42209 0.40464 1.53567 -0.63573 -2.65318 2.46670 0.33593 -1.69265 3.00389 1.56713 -0.21322 -1.64998 -1.08944 1.00833 3.08030 1.12899 -3.05643 -0.98446 1.09459 -3.07721 -1.00059 -1.12432 0.98706 3.06368 3.06831 -1.10906 0.99873 -0.99648 1.10933 -3.06606 1.80236 -0.32191 -2.34866 -1.48833 -0.11861 -2.27695 1.90438 0.11401 1.99596 -3.09564 -0.00257 0.03777 3.13084 3.09356 -0.11151 -0.03845 3.03966 -0.02376 3.13074 -3.11725 0.03725 -0.98342 1.11070 -3.08021 2.10328 -2.08578 0.00650 -0.00121 3.12608 -3.11651 0.01079 0.02582 -3.05542 -3.13943 0.06251 -2.52595 -0.45797 1.65085 0.54516 2.61313 -1.56123 -0.82512 -1.32458 1.25342 0.75396 -2.96725 2.81648 -1.03616 -3.08145 0.99422 1.15640 -0.88889 -3.09640 -3.08025 1.15764 -1.04987 -2.78616 -0.70451 1.40565 1.31401 -2.88753 -0.77736 -0.77627 1.30538 -2.86764 -1.00793 1.06680 -3.13709 1.09817 -3.11029 -1.03099 -3.09680 -1.02207 1.05722 1.02229 3.11332 -1.09336 -1.02459 1.06643 -3.14024 -3.02581 -0.93478 1.14173 1.21754 -2.98436 -0.88283 -3.03433 -0.95305 1.14849 -1.03390 1.04738 -3.13427 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.001167 0.000264 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.125098e-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 R49 R50 R51 R52 1 1 1 1 2 2 3 3 3 4 4 4 5 8 8 9 11 11 11 16 16 17 17 18 18 18 19 20 23 23 23 27 27 27 31 31 31 32 32 32 34 34 34 38 38 38 42 42 42 46 46 46 2 15 16 31 8 29 4 8 11 5 6 7 15 9 10 29 12 13 14 17 20 19 23 19 20 22 21 27 24 25 26 28 29 30 32 34 38 33 42 46 35 36 37 39 40 41 43 44 45 47 48 49 3.1627 1.2156 1.5185 1.623 1.1133 2.3834 1.444 1.4433 1.4428 1.1141 1.1009 1.1013 2.7331 1.1013 1.1005 3.5317 1.1014 1.1122 1.1014 1.395 1.3917 1.3752 1.4413 1.3533 1.38 1.0859 1.0861 1.4402 1.0999 1.0998 1.0974 1.0988 1.0955 1.1009 1.565 1.5432 1.5445 1.1058 1.533 1.5305 1.1031 1.1017 1.0984 1.0996 1.1019 1.1035 1.0997 1.1016 1.1016 1.1013 1.1016 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 2 2 2 15 15 16 1 8 4 4 8 3 3 3 5 5 6 4 2 2 2 3 3 9 8 3 3 3 12 12 13 1 1 1 17 16 16 19 19 19 20 17 17 18 16 16 18 17 17 17 24 24 25 20 20 20 28 28 29 2 2 9 1 1 1 32 32 34 31 31 31 33 33 42 31 31 31 35 35 36 31 31 31 39 39 40 32 32 32 43 43 44 32 32 32 47 47 48 1 1 1 1 1 1 2 2 3 3 3 4 4 4 4 4 4 5 8 8 8 8 8 8 9 11 11 11 11 11 11 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 23 23 23 27 27 27 27 27 27 29 29 29 31 31 31 31 31 31 32 32 32 32 32 32 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 46 46 46 46 46 46 15 16 31 16 31 31 29 29 8 11 11 5 6 7 6 7 7 15 3 9 10 9 10 10 29 12 13 14 13 14 14 5 17 20 20 19 23 23 20 22 22 18 21 21 18 27 27 24 25 26 25 26 26 28 29 30 29 30 30 9 27 27 32 34 38 34 38 38 33 42 46 42 46 46 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 47 48 49 48 49 49 111.2642 69.041 96.7268 111.7028 115.0994 133.0553 63.4136 149.3382 112.0883 112.1426 112.0914 112.9084 110.1675 110.1231 107.4969 108.2227 107.7496 164.8532 112.7531 108.1969 107.402 110.1542 110.277 107.8936 73.5668 110.1789 113.1203 110.1661 107.7388 107.6113 107.8333 93.2665 122.6439 133.9857 103.3682 110.7567 124.9514 124.2286 107.6031 130.3241 122.0557 107.6014 122.1994 130.1941 110.6198 126.7312 122.5464 110.7744 110.9144 108.6981 108.0511 109.3272 109.0463 109.2441 109.6301 111.9649 108.2636 108.8799 108.782 27.4813 113.4371 107.237 111.4735 112.4392 105.6379 110.2653 110.4472 106.3542 106.4739 114.521 112.8203 106.3155 106.3845 109.7327 111.5085 111.0299 112.8003 107.0374 106.5301 107.6294 112.2669 110.1891 112.0703 106.7763 108.179 107.0851 112.3992 110.3247 111.5911 107.374 107.7787 107.1324 111.3727 110.7856 111.4818 107.2211 107.7152 108.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A99 1 2 8 29 -1 212.7518 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 15 16 31 2 16 31 2 2 15 15 31 31 2 2 2 15 15 15 16 16 16 29 29 29 1 1 8 8 8 8 8 11 11 11 4 4 4 11 11 11 4 4 4 8 8 8 3 6 7 4 2 3 10 8 8 1 1 20 20 1 1 17 17 16 16 23 23 16 16 16 19 19 19 20 20 22 22 19 19 22 22 16 16 16 18 18 18 20 20 28 28 30 30 1 1 1 34 34 34 38 38 38 1 1 1 32 32 32 38 38 38 1 1 1 32 32 32 34 34 34 31 31 31 33 33 33 46 46 46 31 31 31 33 33 33 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 8 8 8 9 9 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 2 2 2 15 15 15 16 16 16 16 16 16 31 31 31 31 31 31 31 31 31 8 8 8 29 29 29 29 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 11 11 5 5 5 15 9 9 9 29 29 17 17 17 17 20 20 20 20 19 19 19 19 23 23 23 23 23 23 19 19 19 19 20 20 20 20 27 27 27 27 27 27 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42 46 46 46 46 46 46 46 46 29 29 29 5 5 5 17 20 17 20 17 20 32 34 38 32 34 38 32 34 38 3 9 10 9 27 9 27 5 6 7 5 6 7 2 9 10 2 9 10 12 13 14 12 13 14 15 15 15 1 29 29 29 2 27 19 23 19 23 18 27 18 27 18 21 18 21 24 25 26 24 25 26 17 21 17 21 16 27 16 27 28 29 30 28 29 30 2 9 2 9 2 9 33 42 46 33 42 46 33 42 46 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 43 44 45 43 44 45 43 44 45 47 48 49 47 48 49 47 48 -179.2011 -73.188 60.5183 10.8093 -64.2258 119.5383 -116.4234 64.2164 -11.0243 169.6154 164.3089 -15.0514 20.4817 -103.9307 140.478 -96.8093 138.7783 23.187 87.979 -36.4334 -152.0246 141.3319 19.2482 -96.9812 172.1211 89.7949 -12.2185 -94.5446 -62.4299 57.7639 176.4792 64.6787 -175.1274 -56.4121 62.7207 -176.3052 -57.3247 -64.4155 56.5587 175.5391 175.7991 -63.5462 57.2204 -57.0939 63.5608 -175.6726 103.2652 -18.4474 -134.5709 -85.2782 -6.7934 -130.4576 109.1163 6.5311 114.348 -177.3592 -0.1544 2.1677 179.3725 177.2402 -6.393 -2.2061 174.1607 -1.3638 179.376 -178.5929 2.1469 -56.3564 63.6275 -176.4947 120.482 -119.5341 0.3437 -0.0687 179.1117 -178.5531 0.6274 1.4807 -175.0652 -179.8827 3.5715 -144.7261 -26.2406 94.5861 31.2393 149.7248 -89.4485 -47.2844 -75.8935 71.807 43.1978 -170.0192 161.3716 -59.3788 -176.5655 56.953 66.2466 -50.9401 -177.4216 -176.4955 66.3178 -60.1638 -159.6321 -40.3632 80.5401 75.2913 -165.4398 -44.5365 -44.4738 74.7951 -164.3016 -57.7501 61.1231 -179.7421 62.9181 -178.2086 -59.0739 -177.4351 -58.5618 60.573 58.5658 178.3729 -62.6519 -58.7114 61.0957 -179.9291 -173.3725 -53.5653 65.4099 69.7507 -171.0004 -50.5914 -173.8643 -54.6155 65.7936 -59.2473 60.0015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0509882071 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9808999999999 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3.682234 1.963453 3.513821 2.157202 1.105773 0.000000 2.632050 4.552609 6.479792 6.352925 5.488195 6.513941 7.268933 5.624167 6.134504 5.793445 6.778972 7.213586 6.030917 7.651091 3.612323 3.357571 4.626569 4.914994 5.403319 3.639106 6.436969 5.584206 5.377455 5.069636 5.640326 6.364040 3.338950 4.389491 2.952585 3.035525 1.543182 2.550241 2.794015 0.000000 3.574962 5.435061 7.390830 7.220890 6.380967 7.262284 8.159689 6.461394 6.962216 6.495350 7.792251 8.217386 7.089492 8.675697 4.412541 4.443955 5.692157 5.996331 6.493617 4.726280 7.516835 6.623338 6.351780 5.945104 6.578183 7.351657 4.298745 5.296938 3.839186 3.878377 2.201457 2.939741 3.377132 1.103077 0.000000 2.738743 5.093136 6.891739 6.716867 5.759243 7.010912 7.534496 6.196907 6.714307 6.503902 7.000790 7.469061 6.126872 7.797202 3.628337 3.216976 4.291251 4.629783 5.010227 3.532151 5.973670 5.314450 4.996150 4.567584 5.449225 5.900691 3.519305 4.595609 3.458407 3.077549 2.194416 3.505562 3.706623 1.101733 1.772779 0.000000 3.078311 4.228741 6.283270 6.404097 5.648665 6.616950 7.366158 5.291225 5.619536 5.533236 6.512248 6.787610 5.795650 7.466878 4.220425 3.421605 4.756847 4.562658 5.305108 3.282356 6.369048 5.064469 5.743623 5.612964 6.030693 6.677748 2.589325 3.547822 2.219261 2.181667 2.213967 2.714058 2.530515 1.098411 1.764299 1.775763 0.000000 2.524085 5.009136 6.458990 5.811741 4.897334 5.719701 6.607762 5.896425 6.737964 5.797977 7.053807 7.774765 6.445334 7.729023 2.634755 3.977415 4.948730 6.150976 6.150939 4.945065 7.069942 7.069854 5.062887 4.555782 4.979203 6.133638 5.125376 6.163527 4.542004 5.197203 1.544467 2.554111 3.482732 2.471638 2.599081 2.843856 3.448007 0.000000 2.744897 5.016353 6.162670 5.317819 4.450388 5.111412 6.036565 5.762649 6.711208 5.567254 6.876978 7.692116 6.376114 7.452196 2.414025 4.254538 5.059254 6.521193 6.358636 5.379276 7.212376 7.501164 4.937391 4.477329 4.636221 6.000403 5.701540 6.684143 5.064749 5.945893 2.209453 2.848973 3.820108 3.460942 3.661617 3.830028 4.351387 1.099642 0.000000 2.744335 5.658486 7.041510 6.352909 5.341470 6.394105 7.049171 6.600055 7.435609 6.632895 7.464127 8.216727 6.736865 8.072620 2.735587 4.029193 4.819232 6.126648 6.009577 5.048720 6.854730 7.063803 4.811026 4.106713 4.905333 5.814687 5.404143 6.485877 5.022685 5.358257 2.184994 3.515642 4.318620 2.689023 2.838478 2.618160 3.761936 1.101888 1.767156 0.000000 3.525483 5.704613 7.266539 6.673765 5.834847 6.466089 7.518559 6.565079 7.350149 6.345089 7.948561 8.611773 7.385711 8.675317 3.725139 4.939481 5.993643 7.033071 7.147312 5.767334 8.095963 7.889485 6.162387 5.634556 6.074421 7.231026 5.728743 6.750224 5.065004 5.683010 2.209958 2.816734 3.827103 2.734938 2.399968 3.262879 3.675874 1.103514 1.784413 1.773801 0.000000 4.030665 4.446259 6.279783 6.165306 5.668221 5.842203 7.218226 5.148967 5.660944 4.743425 7.134243 7.514556 6.811935 8.063951 4.706323 5.095911 6.420140 6.789725 7.310112 5.414563 8.370599 7.422088 7.041466 6.929699 6.843795 8.115850 4.792280 5.530282 3.804541 4.907243 2.605912 1.532989 2.127255 2.996794 2.830334 4.079507 3.092916 3.151206 3.584956 4.134082 2.831301 0.000000 4.366265 4.875395 6.872663 6.894788 6.348935 6.691886 7.957954 5.671579 6.043502 5.408265 7.574886 7.860516 7.160913 8.557002 5.217441 5.258126 6.635173 6.734401 7.398799 5.367837 8.479380 7.263118 7.397021 7.252011 7.351085 8.445522 4.556060 5.286041 3.676174 4.445245 2.884306 2.200934 2.481709 2.670601 2.322969 3.746582 2.562074 3.567347 4.250390 4.375329 3.175178 1.099675 0.000000 4.809112 4.543908 6.263510 6.262674 5.952845 5.819991 7.334748 5.046429 5.459183 4.470638 7.241290 7.536172 7.077316 8.186854 5.449289 5.778259 7.085610 7.344045 7.918359 5.999373 8.972121 7.911535 7.736700 7.734276 7.443096 8.794851 5.270638 5.841804 4.211341 5.493391 3.551744 2.176379 2.467743 4.007459 3.879100 5.102217 3.924662 4.136493 4.399071 5.166600 3.822237 1.101574 1.773753 0.000000 4.409744 5.291461 6.990829 6.678360 6.126051 6.270019 7.677346 5.976226 6.591024 5.504367 7.895584 8.372742 7.556928 8.759298 4.879549 5.669032 6.928198 7.544634 7.938166 6.172723 8.974147 8.251938 7.369673 7.122288 7.137990 8.464017 5.694148 6.510334 4.756446 5.750924 2.904070 2.192333 3.067137 3.370764 2.961133 4.359866 3.756984 2.867973 3.224965 3.848860 2.239260 1.101569 1.778342 1.772524 0.000000 3.086259 3.147390 4.377550 3.917670 3.505175 3.455410 4.909712 3.620662 4.493998 3.104853 5.439193 6.056895 5.286706 6.193881 3.281180 4.218181 5.250253 6.149420 6.309264 4.929811 7.253134 6.963909 5.573846 5.654131 5.053423 6.619595 4.857550 5.539569 3.899634 5.430776 2.578665 1.530459 2.125981 3.926662 4.316346 4.751993 4.191951 3.054980 2.755149 4.069710 3.416819 2.505325 3.480445 2.700194 2.814926 0.000000 3.581341 4.206520 5.256401 4.573397 4.116396 3.994554 5.452935 4.644206 5.555661 4.068653 6.341589 7.037329 6.175743 7.004239 3.513002 4.911305 5.866444 6.995873 7.038937 5.778080 7.949503 7.868259 5.975966 5.897734 5.410652 7.034317 5.784015 6.543080 4.857290 6.261059 2.924748 2.187187 3.061902 4.299170 4.495871 5.080494 4.776861 2.811707 2.265236 3.842584 3.009201 2.760465 3.805844 3.024021 2.619582 1.101336 0.000000 4.035708 3.226713 4.313439 4.055600 3.937406 3.426532 5.069802 3.419558 4.171467 2.631722 5.526438 6.020715 5.570369 6.308085 4.284627 4.981572 6.008566 6.694101 6.953579 5.507456 7.889268 7.413089 6.410020 6.605412 5.829322 7.412665 5.263559 5.775116 4.234506 5.902901 3.531114 2.179986 2.430714 4.724868 5.060284 5.633295 4.801939 4.096488 3.806871 5.139251 4.316676 2.757778 3.745884 2.490490 3.188435 1.101574 1.773350 0.000000 2.650942 2.657403 3.548084 2.906003 2.424704 2.555829 3.865048 3.085097 4.099782 2.751106 4.573697 5.312541 4.424353 5.238303 2.632217 3.637496 4.472324 5.568719 5.560081 4.485381 6.432902 6.443753 4.691218 4.890468 4.071921 5.696253 4.697322 5.346268 3.877836 5.408544 2.775919 2.187145 2.514400 4.231647 4.831303 4.874691 4.505770 3.316490 2.869738 4.160618 3.964430 3.476679 4.349100 3.730101 3.818785 1.099483 1.777280 1.781631 0.000000 C14H31BN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9808999999999 AuxInfo=1/0/N:42,46,34,38,23,27,19,18,32,16,31,1,17,20;4,8,11,3/E:(1,2)(3,4)(5,6)(7,8)(13,14);(1,2,3)/CRV:7.3,8.3,10.3;/rA:49nBHNCHHHCHHCHHHHC3NC3C3NHHCHHHCHHHCCHCHHHCHHHCHHHCHHH/rB:;;s3;s4;s4;s4;s2s3;s8;s8;s3;s11;s11;s11;s1;s1;s16;;s17s18;s16s18;s19;s18;s17;s23;s23;s23;s20;s27;s27;s27;s1;s31;s32;s31;s34;s34;s34;s31;s38;s38;s38;s32;s42;s42;s42;s32;s46;s46;s46;/rC:.6989,-.7354,.8622;-.5109,1.5061,-1.0126;-2.1192,2.6229,-.1576;-1.6886,2.5371,1.2181;-1.2302,1.5531,1.4685;-.9391,3.3151,1.4304;-2.543,2.7008,1.8934;-1.0168,2.4954,-1.0803;-1.37,2.631,-2.1146;-.2589,3.2672,-.8779;-3.1841,1.6952,-.4529;-3.5379,1.8393,-1.4859;-2.879,.6312,-.3445;-4.0385,1.8713,.2195;.5049,-.4812,2.035;-.5649,-1.2243,.177;-1.719,-1.5663,.8821;-2.1969,-1.9677,-1.2294;-2.6919,-2.0311,.0285;-.9159,-1.4608,-1.1488;-3.6645,-2.3593,.3834;-2.6578,-2.2211,-2.1795;-1.8594,-1.5057,2.3153;-1.0842,-2.11,2.8091;-1.7658,-.4708,2.6755;-2.8496,-1.8918,2.5884;-.1265,-1.161,-2.3154;-.7921,-.8538,-3.134;.5537,-.3307,-2.0961;.4669,-2.0277,-2.645;2.2383,-.5841,.3704;2.4906,.8059,-.303;1.8004,.8667,-1.1648;2.6685,-1.7232,-.5775;3.7663,-1.8239,-.6166;2.2674,-2.6919,-.2391;2.332,-1.5667,-1.6113;3.0986,-.7303,1.6447;2.8375,.0134,2.4114;2.9418,-1.7225,2.0976;4.1771,-.6389,1.4296;3.9032,.9918,-.8687;4.1555,.233,-1.6235;3.9958,1.9783,-1.3502;4.6667,.9447,-.076;2.1419,1.9814,.6131;2.8544,2.0639,1.4489;2.1776,2.9328,.059;1.135,1.8733,1.0412; 0.4597245 0.3093033 0.2524196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 425 425 425 425 425 MxSgAt= 49 MxSgA2= 49. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 425 424 424 425 425 MxSgAt= 49 MxSgA2= 49. 1 0.7563 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B H N C H H H C H H C H H H H C N C C N H H C H H H C H H H C C H C H H H C H H H C H H H C H H H 11 1 14 13 1 1 1 13 1 1 13 1 1 1 1 13 14 13 13 14 1 1 13 1 1 1 13 1 1 1 13 13 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.10636 0.00838 0.00216 0.00121 0.00024 0.00001 0.00014 0.05104 -0.00013 -0.00004 0.00089 0.00001 0.00026 0.00012 -0.00361 -0.01289 0.07599 -0.00365 -0.00301 0.05518 -0.00002 -0.00019 -0.00095 0.00088 0.00339 0.00081 0.00086 0.00172 0.00009 0.00248 -0.02932 0.01593 -0.00010 0.00204 -0.00028 -0.00013 -0.00010 0.04588 0.00004 0.00050 0.00301 0.00151 0.00006 0.00018 0.00000 0.00030 0.00010 -0.00001 -0.00003 152.56456 37.45102 0.69916 1.36026 1.08704 0.02589 0.62949 57.37358 -0.58269 -0.19115 0.99839 0.05388 1.15580 0.54273 -16.12838 -14.49560 24.55424 -4.10817 -3.38185 17.82922 -0.07106 -0.82754 -1.07190 3.91934 15.15566 3.60219 0.96676 7.66623 0.40898 11.09185 -32.95628 17.90839 -0.44502 2.29009 -1.24405 -0.59654 -0.44548 51.58184 0.16826 2.25019 13.46463 1.69359 0.24856 0.79530 0.02135 0.34273 0.43488 -0.04100 -0.12918 54.43883 13.36346 0.24948 0.48537 0.38788 0.00924 0.22462 20.47232 -0.20792 -0.06821 0.35625 0.01923 0.41242 0.19366 -5.75501 -5.17239 8.76156 -1.46590 -1.20673 6.36191 -0.02535 -0.29529 -0.38248 1.39852 5.40792 1.28535 0.34497 2.73550 0.14593 3.95785 -11.75962 6.39016 -0.15880 0.81716 -0.44391 -0.21286 -0.15896 18.40568 0.06004 0.80292 4.80452 0.60431 0.08869 0.28378 0.00762 0.12229 0.15518 -0.01463 -0.04609 50.89006 12.49232 0.23321 0.45373 0.36260 0.00864 0.20998 19.13777 -0.19437 -0.06376 0.33303 0.01797 0.38553 0.18103 -5.37985 -4.83521 8.19041 -1.37034 -1.12807 5.94719 -0.02370 -0.27604 -0.35755 1.30735 5.05538 1.20156 0.32248 2.55718 0.13642 3.69984 -10.99303 5.97360 -0.14844 0.76389 -0.41497 -0.19898 -0.14860 17.20585 0.05612 0.75058 4.49132 0.56492 0.08291 0.26529 0.00712 0.11432 0.14506 -0.01368 -0.04309 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 -0.134583 -0.016444 -0.002013 -0.002822 -0.003104 -0.001692 -0.000587 -0.018384 -0.004523 -0.002183 -0.000072 -0.000024 0.003584 0.000584 -0.025850 0.022030 0.007437 -0.004575 0.013489 -0.116836 0.002686 0.001900 0.000320 -0.003084 -0.002115 -0.002016 -0.000501 -0.002234 -0.004898 -0.003293 -0.008104 0.012608 0.004795 0.000337 0.001253 -0.001337 -0.000121 0.007816 0.002426 0.000529 0.003197 0.003722 0.001696 0.001679 0.002174 0.004524 0.002280 0.001717 0.001828 0.153355 0.027437 0.005605 0.004448 0.003221 0.002729 0.001431 0.036148 0.002192 0.006365 0.003515 0.000889 0.000962 0.000876 0.002829 0.050897 0.130013 0.016060 -0.001805 0.249711 -0.001114 -0.001839 -0.006597 -0.003210 -0.002958 -0.001687 -0.005334 -0.002017 -0.005888 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0.000543295 0.001200125 -0.001095145 -0.000643856 -0.004240572 -0.002161227 -0.002920570 0.003566625 0.003869981 -0.000079858 -0.000104357 0.001778933 -0.001591825 0.001865269 0.004262614 -0.000509852 0.000348651 -0.000304214 -0.000389259 -0.002250872 -0.002006970 -0.000037551 0.000415555 -0.000910767 -0.000826982 -0.006737435 0.007314852 -0.000257676 0.000192796 -0.000312973 0.000181385 0.000906490 0.000570654 -0.000752281 0.002242685 -0.001150826 -0.000998396 0.000324472 -0.000465883 0.000004363 -0.000028318 0.000089437 0.000071274 -0.000242941 -0.000109422 0.000079305 -0.000013459 0.000104063 -0.000036985 0.000471001 0.000267347 0.000101885 -0.000124318 0.000077092 -0.000084124 -0.000293081 -0.000154748 0.000042491 0.000314342 0.000484535 0.000246391 1.462000611 0.178126311 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7562 0.7561 0.7560 0.7561 0.7562 0.7563 0.7564 0.7564 0.7564 0.7566 0.7566 0.7566 0.7566 0.7566 0.7567 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7567 0.7567 0.7567 0.7567 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 open 1 1 1 -740.475500383492 -740.475500810935 -0.000000427443 -740.475500837622 -0.000000026687 -740.475500838372 -0.000000000750 -740.475500838613 -0.000000000241 -740.475500838612 0.000000000002 -740.475500838633 -0.000000000021 -740.475500839 7 0.7568 7.313458034943e+02 -4.657726797277e+03 1.712807940068e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572491680 LenY= 1572310614 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7568 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B H N C H H H C H H C H H H H C N C C N H H C H H H C H H H C C H C H H H C H H H C H H H C H H H 11 1 14 13 1 1 1 13 1 1 13 1 1 1 1 13 14 13 13 14 1 1 13 1 1 1 13 1 1 1 13 13 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.04528 0.00016 0.00189 0.00322 0.00015 -0.00002 0.00012 0.00189 0.00014 -0.00002 -0.00019 -0.00001 0.00011 0.00002 -0.00616 -0.02019 0.06287 -0.00224 -0.00677 0.06192 -0.00033 -0.00068 -0.00773 0.00257 0.00317 0.00007 -0.00823 0.00162 0.00105 0.00413 -0.02058 0.02592 0.00004 0.01636 0.00062 0.00017 -0.00013 0.00679 -0.00014 0.00009 0.00015 0.00281 0.00008 0.00037 -0.00002 0.00453 0.00000 -0.00003 0.00000 64.94653 0.71834 0.61019 3.62332 0.66756 -0.08997 0.52782 2.12875 0.63540 -0.09271 -0.20862 -0.04450 0.49284 0.08040 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2.74880 2.75099 2.76162 2.76933 2.77343 2.79719 2.80321 2.80984 2.81970 2.82241 2.83039 2.86287 2.88078 2.89139 2.91659 2.95410 2.96102 2.96946 2.98003 2.98716 2.99340 2.99624 3.00438 3.01170 3.01756 3.03188 3.03955 3.04183 3.05825 3.06680 3.07345 3.08934 3.13215 3.13622 3.16251 3.16870 3.20089 3.22994 3.24420 3.24772 3.25103 3.26785 3.27560 3.43380 3.50036 3.60559 2-A. -1.32580725e+00 -7.97700261e-01 -5.72719562e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3699 -2.0276 -1.4557 4.1936 -115.0797 -121.0733 -108.6710 9.4902 -3.3101 1.6567 -0.1384 -6.1319 6.2703 9.4902 -3.3101 1.6567 -60.1036 -13.0370 -18.5872 -2.1171 -24.3322 5.1412 -27.9368 -9.4950 1.0784 1.2826 -3750.4026 -2286.1360 -1177.0277 86.1926 -24.4612 83.9748 6.2872 -12.1117 12.3757 -1007.7559 -808.2689 -534.0839 5.7162 -16.3100 21.1380 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -740.4755008 0.756777 0. 0.750035 6.269E-9 3.587E-6 3.049936,-8.1188524,5.0689164,5.1420854,-1.3118781,-0.0501309 C01 [X(C14H31B1N3)] -1.5210814 -0.3418248 -0.5399681 -0.000001222 -0.000004132 -0.000012951 0.000000703 0.000002669 -0.000002015 -0.000003740 0.000004908 -0.000000030 0.000000336 -0.000000550 0.000008403 0.000005838 0.000000867 -0.000008821 -0.000000158 -0.000000898 -0.000002075 -0.000000434 -0.000000183 -0.000000247 -0.000000096 -0.000010046 0.000002599 0.000003166 -0.000006133 0.000000900 -0.000000929 0.000003229 -0.000004038 0.000000038 -0.000000077 -0.000004273 -0.000002023 0.000001530 0.000000258 -0.000002439 -0.000001176 -0.000000587 0.000001036 -0.000002631 0.000000543 -0.000003167 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Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 141 C1[X(C14H31BN3)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9808999999999 AuxInfo=1/0/N:42,46,34,38,23,27,19,18,32,16,31,1,17,20;4,8,11,3/E:(1,2)(3,4)(5,6)(7,8)(13,14);(1,2,3)/CRV:7.3,8.3,10.3;/rA:49nBHNCHHHCHHCHHHHC3NC3C3NHHCHHHCHHHCCHCHHHCHHHCHHHCHHH/rB:;;s3;s4;s4;s4;s2s3;s8;s8;s3;s11;s11;s11;s1;s1;s16;;s17s18;s16s18;s19;s18;s17;s23;s23;s23;s20;s27;s27;s27;s1;s31;s32;s31;s34;s34;s34;s31;s38;s38;s38;s32;s42;s42;s42;s32;s46;s46;s46;/rC:.5181,-.9717,.7081;-.135,1.7262,-.8077;-1.3318,3.1109,.2948;-.8683,2.7428,1.612;-.6818,1.6494,1.7163;.0745,3.2628,1.8417;-1.609,3.0397,2.3709;-.356,2.8142,-.7264;-.7134,3.1668,-1.7067;.5927,3.3273,-.5079;-2.6227,2.5412,-.0064;-2.9783,2.9018,-.9844;-2.6128,1.4294,-.0383;-3.3602,2.8503,.751;.4629,-.8246,1.9135;-.8655,-1.0203,.0843;-2.03,-1.1319,.8443;-2.7103,-1.125,-1.2498;-3.1364,-1.213,.0317;-1.3373,-.9878,-1.2245;-4.1413,-1.3152,.4307;-3.2723,-1.1268,-2.1789;-2.0724,-1.2168,2.2825;-1.4655,-2.0609,2.6416;-1.6823,-.2968,2.7417;-3.1144,-1.3594,2.5959;-.5592,-.7626,-2.4153;-1.1588,-.1907,-3.137;.3316,-.1751,-2.1672;-.2419,-1.7066,-2.8845;2.0124,-1.1708,.1065;2.5967,.1767,-.4339;1.9043,.5248,-1.2227;2.0661,-2.2548,-.9905;3.0915,-2.6354,-1.1331;1.4354,-3.1181,-.7245;1.7304,-1.8867,-1.9695;2.867,-1.6972,1.2803;2.8587,-1.0133,2.1413;2.4708,-2.6618,1.6366;3.9167,-1.867,.9855;3.9746,.0533,-1.0943;3.9709,-.6443,-1.9443;4.306,1.0328,-1.474;4.7375,-.2924,-.3788;2.6295,1.2779,.6285;3.3809,1.0643,1.4048;2.8929,2.248,.1779;1.6553,1.3861,1.1265; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 11 1 14 12 1 1 1 12 1 1 12 1 1 1 1 12 14 12 12 14 1 1 12 1 1 1 12 1 1 1 12 12 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 2 0 1 1 1 0 1 1 0 1 1 1 1 0 2 0 0 2 1 1 0 1 1 1 0 1 1 1 0 0 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 2.7500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "66_a_TMA.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 3 3 3 4 4 4 5 8 8 9 11 11 11 16 16 17 17 18 18 18 19 20 23 23 23 27 27 27 31 31 31 32 32 32 34 34 34 38 38 38 42 42 42 46 46 46 2 15 16 31 8 29 4 8 11 5 6 7 15 9 10 29 12 13 14 17 20 19 23 19 20 22 21 27 24 25 26 28 29 30 32 34 38 33 42 46 35 36 37 39 40 41 43 44 45 47 48 49 3.1627 1.2156 1.5185 1.623 1.1133 2.3834 1.444 1.4433 1.4428 1.1141 1.1009 1.1013 2.7331 1.1013 1.1005 3.5317 1.1014 1.1122 1.1014 1.395 1.3917 1.3752 1.4413 1.3533 1.38 1.0859 1.0861 1.4402 1.0999 1.0998 1.0974 1.0988 1.0955 1.1009 1.565 1.5432 1.5445 1.1058 1.533 1.5305 1.1031 1.1017 1.0984 1.0996 1.1019 1.1035 1.0997 1.1016 1.1016 1.1013 1.1016 1.0995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 2 2 2 15 15 16 1 8 4 4 8 3 3 3 5 5 6 4 2 2 2 3 3 9 8 3 3 3 12 12 13 1 1 1 17 16 16 19 19 19 20 17 17 18 16 16 18 17 17 17 24 24 25 20 20 20 28 28 29 2 2 9 1 1 1 32 32 34 31 31 31 33 33 42 31 31 31 35 35 36 31 31 31 39 39 40 32 32 32 43 43 44 32 32 32 47 47 48 1 1 1 1 1 1 2 2 3 3 3 4 4 4 4 4 4 5 8 8 8 8 8 8 9 11 11 11 11 11 11 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 23 23 23 27 27 27 27 27 27 29 29 29 31 31 31 31 31 31 32 32 32 32 32 32 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 46 46 46 46 46 46 15 16 31 16 31 31 29 29 8 11 11 5 6 7 6 7 7 15 3 9 10 9 10 10 29 12 13 14 13 14 14 5 17 20 20 19 23 23 20 22 22 18 21 21 18 27 27 24 25 26 25 26 26 28 29 30 29 30 30 9 27 27 32 34 38 34 38 38 33 42 46 42 46 46 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 47 48 49 48 49 49 111.2642 69.041 96.7268 111.7028 115.0994 133.0553 63.4136 149.3382 112.0883 112.1426 112.0914 112.9084 110.1675 110.1231 107.4969 108.2227 107.7496 164.8532 112.7531 108.1969 107.402 110.1542 110.277 107.8936 73.5668 110.1789 113.1203 110.1661 107.7388 107.6113 107.8333 93.2665 122.6439 133.9857 103.3682 110.7567 124.9514 124.2286 107.6031 130.3241 122.0557 107.6014 122.1994 130.1941 110.6198 126.7312 122.5464 110.7744 110.9144 108.6981 108.0511 109.3272 109.0463 109.2441 109.6301 111.9649 108.2636 108.8799 108.782 27.4813 113.4371 107.237 111.4735 112.4392 105.6379 110.2653 110.4472 106.3542 106.4739 114.521 112.8203 106.3155 106.3845 109.7327 111.5085 111.0299 112.8003 107.0374 106.5301 107.6294 112.2669 110.1891 112.0703 106.7763 108.179 107.0851 112.3992 110.3247 111.5911 107.374 107.7787 107.1324 111.3727 110.7856 111.4818 107.2211 107.7152 108.0831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A99 A100 1 1 2 2 8 8 29 29 -1 -2 212.7518 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.3395 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 15 16 31 2 16 31 2 2 15 15 31 31 2 2 2 15 15 15 16 16 16 29 29 29 1 1 8 8 8 8 8 11 11 11 4 4 4 11 11 11 4 4 4 8 8 8 3 6 7 4 2 3 10 8 8 1 1 20 20 1 1 17 17 16 16 23 23 16 16 16 19 19 19 20 20 22 22 19 19 22 22 16 16 16 18 18 18 20 20 28 28 30 30 1 1 1 34 34 34 38 38 38 1 1 1 32 32 32 38 38 38 1 1 1 32 32 32 34 34 34 31 31 31 33 33 33 46 46 46 31 31 31 33 33 33 42 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 8 8 8 9 9 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 2 2 2 15 15 15 16 16 16 16 16 16 31 31 31 31 31 31 31 31 31 8 8 8 29 29 29 29 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 11 11 5 5 5 15 9 9 9 29 29 17 17 17 17 20 20 20 20 19 19 19 19 23 23 23 23 23 23 19 19 19 19 20 20 20 20 27 27 27 27 27 27 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42 46 46 46 46 46 46 46 46 46 29 29 29 5 5 5 17 20 17 20 17 20 32 34 38 32 34 38 32 34 38 3 9 10 9 27 9 27 5 6 7 5 6 7 2 9 10 2 9 10 12 13 14 12 13 14 15 15 15 1 29 29 29 2 27 19 23 19 23 18 27 18 27 18 21 18 21 24 25 26 24 25 26 17 21 17 21 16 27 16 27 28 29 30 28 29 30 2 9 2 9 2 9 33 42 46 33 42 46 33 42 46 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 43 44 45 43 44 45 43 44 45 47 48 49 47 48 49 47 48 49 -179.2011 -73.188 60.5183 10.8093 -64.2258 119.5383 -116.4234 64.2164 -11.0243 169.6154 164.3089 -15.0514 20.4817 -103.9307 140.478 -96.8093 138.7783 23.187 87.979 -36.4334 -152.0246 141.3319 19.2482 -96.9812 172.1211 89.7949 -12.2185 -94.5446 -62.4299 57.7639 176.4792 64.6787 -175.1274 -56.4121 62.7207 -176.3052 -57.3247 -64.4155 56.5587 175.5391 175.7991 -63.5462 57.2204 -57.0939 63.5608 -175.6726 103.2652 -18.4474 -134.5709 -85.2782 -6.7934 -130.4576 109.1163 6.5311 114.348 -177.3592 -0.1544 2.1677 179.3725 177.2402 -6.393 -2.2061 174.1607 -1.3638 179.376 -178.5929 2.1469 -56.3564 63.6275 -176.4947 120.482 -119.5341 0.3437 -0.0687 179.1117 -178.5531 0.6274 1.4807 -175.0652 -179.8827 3.5715 -144.7261 -26.2406 94.5861 31.2393 149.7248 -89.4485 -47.2844 -75.8935 71.807 43.1978 -170.0192 161.3716 -59.3788 -176.5655 56.953 66.2466 -50.9401 -177.4216 -176.4955 66.3178 -60.1638 -159.6321 -40.3632 80.5401 75.2913 -165.4398 -44.5365 -44.4738 74.7951 -164.3016 -57.7501 61.1231 -179.7421 62.9181 -178.2086 -59.0739 -177.4351 -58.5618 60.573 58.5658 178.3729 -62.6519 -58.7114 61.0957 -179.9291 -173.3725 -53.5653 65.4099 69.7507 -171.0004 -50.5914 -173.8643 -54.6155 65.7936 -59.2473 60.0015 -179.5895 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00012 0.00021 0.00061 0.00081 0.00105 0.00143 0.00220 0.00252 0.00299 0.00308 0.00348 0.00402 0.00448 0.00468 0.00558 0.00637 0.00683 0.00855 0.01007 0.01097 0.01172 0.01586 0.01753 0.02228 0.02577 0.02686 0.03019 0.03435 0.03576 0.03736 0.04102 0.04261 0.04366 0.04379 0.04464 0.04485 0.04517 0.04551 0.04592 0.04625 0.04682 0.04729 0.04748 0.04977 0.05045 0.05289 0.05517 0.05685 0.05902 0.05970 0.06002 0.06113 0.06194 0.06442 0.07745 0.08068 0.08327 0.09991 0.10159 0.10331 0.10475 0.10890 0.11191 0.11579 0.11785 0.11963 0.12207 0.12730 0.12819 0.13073 0.13329 0.13534 0.13941 0.14253 0.14422 0.14552 0.14994 0.15130 0.15414 0.16225 0.16448 0.16800 0.17659 0.18051 0.18239 0.18315 0.18831 0.19180 0.20957 0.21375 0.21855 0.22450 0.22574 0.23260 0.25337 0.27362 0.27861 0.28330 0.29082 0.29587 0.29731 0.30452 0.31265 0.31363 0.31858 0.32343 0.33417 0.33474 0.33548 0.33682 0.33701 0.33962 0.33990 0.34015 0.34031 0.34058 0.34126 0.34155 0.34179 0.34274 0.34276 0.34284 0.34368 0.34545 0.34651 0.34872 0.34975 0.35178 0.35229 0.36197 0.36602 0.37296 0.37894 0.38216 0.38250 0.39514 0.39715 0.43442 0.44925 0.46932 0.56342 Angle between quadratic step and forces= 69.15 degrees. 1 2 0.00058149 0.00000031 0.00000025 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 5.97658 2.29722 2.86951 3.06708 2.10374 4.50405 2.72884 2.72739 2.72656 2.10530 2.08041 2.08107 5.16485 2.08125 2.07959 6.67388 2.08130 2.10182 2.08131 2.63622 2.62994 2.59870 2.72362 2.55734 2.60788 2.05209 2.05240 2.72151 2.07860 2.07831 2.07376 2.07652 2.07026 2.08045 2.95746 2.91619 2.91862 2.08961 2.89693 2.89215 2.08451 2.08197 2.07570 2.07802 2.08227 2.08534 2.07808 2.08167 2.08166 2.08122 2.08167 2.07772 1.94193 1.20499 1.68820 1.94958 2.00886 2.32225 1.10678 2.60644 1.95631 1.95726 1.95636 1.97062 1.92278 1.92201 1.87618 1.88884 1.88058 2.87723 1.96791 1.88839 1.87452 1.92255 1.92470 1.88310 1.28398 1.92298 1.97432 1.92276 1.88040 1.87817 1.88205 1.62781 2.14054 2.33849 1.80411 1.93307 2.18081 2.16820 1.87803 2.27458 2.13027 1.87800 2.13278 2.27232 1.93068 2.21188 2.13884 1.93338 1.93582 1.89714 1.88585 1.90812 1.90322 1.90667 1.91341 1.95416 1.88956 1.90031 1.89860 0.47964 1.97985 1.87164 1.94558 1.96243 1.84373 1.92449 1.92767 1.85623 1.85832 1.99877 1.96909 1.85556 1.85676 1.91520 1.94619 1.93784 1.96874 1.86815 1.85930 1.87849 1.95943 1.92316 1.95600 1.86360 1.88808 1.86899 1.96174 1.92553 1.94763 1.87403 1.88109 1.86981 1.94382 1.93357 1.94572 1.87136 1.87999 1.88641 3.71322 3.21733 -3.12765 -1.27737 1.05624 0.18866 -1.12095 2.08634 -2.03197 1.12079 -0.19241 2.96035 2.86773 -0.26270 0.35747 -1.81393 2.45180 -1.68964 2.42214 0.40469 1.53552 -0.63588 -2.65333 2.46671 0.33594 -1.69264 3.00408 1.56722 -0.21325 -1.65012 -1.08961 1.00817 3.08014 1.12886 -3.05655 -0.98458 1.09468 -3.07711 -1.00050 -1.12426 0.98714 3.06374 3.06827 -1.10909 0.99868 -0.99648 1.10934 -3.06606 1.80232 -0.32197 -2.34871 -1.48838 -0.11857 -2.27691 1.90444 0.11399 1.99575 -3.09550 -0.00269 0.03783 3.13064 3.09343 -0.11158 -0.03850 3.03968 -0.02380 3.13070 -3.11703 0.03747 -0.98360 1.11051 -3.08041 2.10281 -2.08626 0.00600 -0.00120 3.12609 -3.11634 0.01095 0.02584 -3.05546 -3.13954 0.06233 -2.52595 -0.45798 1.65084 0.54523 2.61319 -1.56117 -0.82527 -1.32459 1.25327 0.75394 -2.96740 2.81647 -1.03636 -3.08165 0.99402 1.15622 -0.88907 -3.09659 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6.512248 6.787610 5.795650 7.466878 4.220425 3.421605 4.756847 4.562658 5.305108 3.282356 6.369048 5.064469 5.743623 5.612964 6.030693 6.677748 2.589325 3.547822 2.219261 2.181667 2.213967 2.714058 2.530515 1.098411 1.764299 1.775763 0.000000 2.524085 5.009136 6.458990 5.811741 4.897334 5.719701 6.607762 5.896425 6.737964 5.797977 7.053807 7.774765 6.445334 7.729023 2.634755 3.977415 4.948730 6.150976 6.150939 4.945065 7.069942 7.069854 5.062887 4.555782 4.979203 6.133638 5.125376 6.163527 4.542004 5.197203 1.544467 2.554111 3.482732 2.471638 2.599081 2.843856 3.448007 0.000000 2.744897 5.016353 6.162670 5.317819 4.450388 5.111412 6.036565 5.762649 6.711208 5.567254 6.876978 7.692116 6.376114 7.452196 2.414025 4.254538 5.059254 6.521193 6.358636 5.379276 7.212376 7.501164 4.937391 4.477329 4.636221 6.000403 5.701540 6.684143 5.064749 5.945893 2.209453 2.848973 3.820108 3.460942 3.661617 3.830028 4.351387 1.099642 0.000000 2.744335 5.658486 7.041510 6.352909 5.341470 6.394105 7.049171 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3.151206 3.584956 4.134082 2.831301 0.000000 4.366265 4.875395 6.872663 6.894788 6.348935 6.691886 7.957954 5.671579 6.043502 5.408265 7.574886 7.860516 7.160913 8.557002 5.217441 5.258126 6.635173 6.734401 7.398799 5.367837 8.479380 7.263118 7.397021 7.252011 7.351085 8.445522 4.556060 5.286041 3.676174 4.445245 2.884306 2.200934 2.481709 2.670601 2.322969 3.746582 2.562074 3.567347 4.250390 4.375329 3.175178 1.099675 0.000000 4.809112 4.543908 6.263510 6.262674 5.952845 5.819991 7.334748 5.046429 5.459183 4.470638 7.241290 7.536172 7.077316 8.186854 5.449289 5.778259 7.085610 7.344045 7.918359 5.999373 8.972121 7.911535 7.736700 7.734276 7.443096 8.794851 5.270638 5.841804 4.211341 5.493391 3.551744 2.176379 2.467743 4.007459 3.879100 5.102217 3.924662 4.136493 4.399071 5.166600 3.822237 1.101574 1.773753 0.000000 4.409744 5.291461 6.990829 6.678360 6.126051 6.270019 7.677346 5.976226 6.591024 5.504367 7.895584 8.372742 7.556928 8.759298 4.879549 5.669032 6.928198 7.544634 7.938166 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9808999999999 AuxInfo=1/0/N:42,46,34,38,23,27,19,18,32,16,31,1,17,20;4,8,11,3/E:(1,2)(3,4)(5,6)(7,8)(13,14);(1,2,3)/CRV:7.3,8.3,10.3;/rA:49nBHNCHHHCHHCHHHHC3NC3C3NHHCHHHCHHHCCHCHHHCHHHCHHHCHHH/rB:;;s3;s4;s4;s4;s2s3;s8;s8;s3;s11;s11;s11;s1;s1;s16;;s17s18;s16s18;s19;s18;s17;s23;s23;s23;s20;s27;s27;s27;s1;s31;s32;s31;s34;s34;s34;s31;s38;s38;s38;s32;s42;s42;s42;s32;s46;s46;s46;/rC:.6989,-.7354,.8622;-.5109,1.5061,-1.0126;-2.1192,2.6229,-.1576;-1.6886,2.5371,1.2181;-1.2302,1.5531,1.4685;-.9391,3.3151,1.4304;-2.543,2.7008,1.8934;-1.0168,2.4954,-1.0803;-1.37,2.631,-2.1146;-.2589,3.2672,-.8779;-3.1841,1.6952,-.4529;-3.5379,1.8393,-1.4859;-2.879,.6312,-.3445;-4.0385,1.8713,.2195;.5049,-.4812,2.035;-.5649,-1.2243,.177;-1.719,-1.5663,.8821;-2.1969,-1.9677,-1.2294;-2.6919,-2.0311,.0285;-.9159,-1.4608,-1.1488;-3.6645,-2.3593,.3834;-2.6578,-2.2211,-2.1795;-1.8594,-1.5057,2.3153;-1.0842,-2.11,2.8091;-1.7658,-.4708,2.6755;-2.8496,-1.8918,2.5884;-.1265,-1.161,-2.3154;-.7921,-.8538,-3.134;.5537,-.3307,-2.0961;.4669,-2.0277,-2.645;2.2383,-.5841,.3704;2.4906,.8059,-.303;1.8004,.8667,-1.1648;2.6685,-1.7232,-.5775;3.7663,-1.8239,-.6166;2.2674,-2.6919,-.2391;2.332,-1.5667,-1.6113;3.0986,-.7303,1.6447;2.8375,.0134,2.4114;2.9418,-1.7225,2.0976;4.1771,-.6389,1.4296;3.9032,.9918,-.8687;4.1555,.233,-1.6235;3.9958,1.9783,-1.3502;4.6667,.9447,-.076;2.1419,1.9814,.6131;2.8544,2.0639,1.4489;2.1776,2.9328,.059;1.135,1.8733,1.0412; 0.4597245 0.3093033 0.2524196 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 425 424 424 425 425 MxSgAt= 49 MxSgA2= 49. 1 open 1 1 1 -740.475500838612 -740.475500839 1 0.7568 7.313458023677e+02 -4.657726796914e+03 1.712807940832e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572491680 LenY= 1572310614 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7568 Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14806 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 4.74D-14 1.00D-09 XBig12= 1.71D+02 4.69D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 4.74D-14 1.00D-09 XBig12= 1.46D+01 7.12D-01. 147 vectors produced by pass 2 Test12= 4.74D-14 1.00D-09 XBig12= 3.53D-01 1.22D-01. 147 vectors produced by pass 3 Test12= 4.74D-14 1.00D-09 XBig12= 5.86D-03 1.58D-02. 147 vectors produced by pass 4 Test12= 4.74D-14 1.00D-09 XBig12= 6.32D-05 7.56D-04. 147 vectors produced by pass 5 Test12= 4.74D-14 1.00D-09 XBig12= 5.31D-07 6.46D-05. 143 vectors produced by pass 6 Test12= 4.74D-14 1.00D-09 XBig12= 4.71D-09 7.09D-06. 50 vectors produced by pass 7 Test12= 4.74D-14 1.00D-09 XBig12= 4.18D-11 5.74D-07. 4 vectors produced by pass 8 Test12= 4.74D-14 1.00D-09 XBig12= 3.27D-13 3.32D-08. 3 vectors produced by pass 9 Test12= 4.74D-14 1.00D-09 XBig12= 2.73D-15 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.25D-15 Solved reduced A of dimension 1082 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.22 Bohr**3. 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111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1954 38.6031 42.8483 56.7778 60.0224 76.2943 79.0416 94.0203 104.1548 121.8672 158.8381 181.1667 191.9103 214.1194 223.2629 230.0115 245.3044 246.8089 254.5086 280.8636 284.6464 286.6755 290.3723 295.4016 334.4583 338.2270 348.5011 353.9551 370.2122 404.2444 428.2186 436.6692 438.9975 465.8868 499.8077 571.8508 598.0320 608.2384 614.1461 678.5502 704.9559 733.5357 758.3576 799.1329 846.8679 877.1389 882.2117 924.5094 941.7253 946.6352 959.6382 976.6900 1013.8551 1021.4192 1063.2105 1069.8616 1075.0595 1091.3625 1093.9681 1100.3390 1107.5649 1125.5677 1127.7497 1131.4413 1142.6418 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -740.4755008 0.756777 0. 0.750035 2.62E-9 3.587E-6 0.4447303 0.4682168 -740.0072841 -740.0063399 -740.0838601 3.0499373,-8.1188492,5.0689119,5.1420851,-1.3118854,-0.0501346 C01 [X(C14H31B1N3)] -1.5210828 -0.3418244 -0.5399667 0.509373 -0.0491302 -0.0788528 -0.0479364 -0.1102927 0.0723116 -0.2054038 0.0651987 0.2649373 -0.005517 -0.0103251 0.0458473 0.11213 -0.2178319 -0.0716063 0.0369845 0.0180679 -0.0266312 -0.5741822 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-0.1065259 0.0326254 -0.0275272 0.0048369 -0.0258264 0.055875 -0.0200147 -0.0099813 -0.0749074 0.0403979 -0.0310551 0.0232269 -0.0566138 0.0193242 -0.0983536 0.0612265 0.0465851 0.0322829 -0.0873266 -0.012388 -0.0413999 0.0489375 -0.0586387 0.0031898 -0.0626927 -0.151148 0.0304604 0.0290187 0.0865365 0.0129895 -0.0594212 0.0269336 0.0650113 0.033649 0.0663222 -0.0084281 0.0950027 -0.0312818 -0.001483 228.914497|0.4601643|167.0068323|3.3784239|0.4136843|186.7385947 -0.000001213 -0.000004130 -0.000012934 0.000000711 0.000002649 -0.000002021 -0.000003762 0.000004889 -0.000000064 0.000000314 -0.000000539 0.000008362 0.000005842 0.000000845 -0.000008812 -0.000000139 -0.000000891 -0.000002066 -0.000000436 -0.000000183 -0.000000238 -0.000000145 -0.000010019 0.000002638 0.000003171 -0.000006136 0.000000900 -0.000000916 0.000003232 -0.000004038 0.000000084 -0.000000056 -0.000004256 -0.000002023 0.000001527 0.000000266 -0.000002445 -0.000001170 -0.000000588 0.000001041 -0.000002638 0.000000534 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0.000001770 0.000000801 -0.000001659 0.000001500 -0.000000485 0.000001783 -0.000000778 0.000001330 0.000000216 -0.000000360 -0.000000311 -0.000000221 -0.000001920 -0.000005378 -0.000006334 -0.000001087 0.000001773 0.000001668 0.000000175 0.000002391 -0.000000722 -0.000000105 -0.000000866 0.000000229 0.000000673 220.9808999999999 AuxInfo=1/0/N:42,46,34,38,23,27,19,18,32,16,31,1,17,20;4,8,11,3/E:(1,2)(3,4)(5,6)(7,8)(13,14);(1,2,3)/CRV:7.3,8.3,10.3;/rA:49nBHNCHHHCHHCHHHHC3NC3C3NHHCHHHCHHHCCHCHHHCHHHCHHHCHHH/rB:;;s3;s4;s4;s4;s2s3;s8;s8;s3;s11;s11;s11;s1;s1;s16;;s17s18;s16s18;s19;s18;s17;s23;s23;s23;s20;s27;s27;s27;s1;s31;s32;s31;s34;s34;s34;s31;s38;s38;s38;s32;s42;s42;s42;s32;s46;s46;s46;/rC:.5181,-.9717,.7081;-.135,1.7262,-.8077;-1.3318,3.1109,.2948;-.8683,2.7428,1.612;-.6818,1.6494,1.7163;.0745,3.2628,1.8417;-1.609,3.0397,2.3709;-.356,2.8142,-.7264;-.7134,3.1668,-1.7067;.5927,3.3273,-.5079;-2.6227,2.5412,-.0064;-2.9783,2.9018,-.9844;-2.6128,1.4294,-.0383;-3.3602,2.8503,.751;.4629,-.8246,1.9135;-.8655,-1.0203,.0843;-2.03,-1.1319,.8443;-2.7103,-1.125,-1.2498;-3.1364,-1.213,.0317;-1.3373,-.9878,-1.2245;-4.1413,-1.3152,.4307;-3.2723,-1.1268,-2.1789;-2.0724,-1.2168,2.2825;-1.4655,-2.0609,2.6415;-1.6823,-.2968,2.7417;-3.1144,-1.3594,2.5959;-.5592,-.7626,-2.4153;-1.1588,-.1907,-3.137;.3316,-.1751,-2.1672;-.2419,-1.7066,-2.8845;2.0124,-1.1708,.1065;2.5967,.1767,-.4339;1.9043,.5248,-1.2227;2.0661,-2.2548,-.9905;3.0915,-2.6354,-1.1331;1.4354,-3.1181,-.7245;1.7304,-1.8867,-1.9695;2.867,-1.6972,1.2803;2.8587,-1.0133,2.1413;2.4708,-2.6618,1.6366;3.9167,-1.867,.9855;3.9746,.0533,-1.0943;3.9709,-.6443,-1.9443;4.306,1.0328,-1.474;4.7375,-.2924,-.3788;2.6295,1.2779,.6285;3.3809,1.0643,1.4048;2.8929,2.248,.1779;1.6553,1.3861,1.1265; Gaussian 16 27-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 141 C1[X(C14H31BN3)] UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9808999999999 AuxInfo=1/0/N:42,46,34,38,23,27,19,18,32,16,31,1,17,20;4,8,11,3/E:(1,2)(3,4)(5,6)(7,8)(13,14);(1,2,3)/CRV:7.3,8.3,10.3;/rA:49nBHNCHHHCHHCHHHHC3NC3C3NHHCHHHCHHHCCHCHHHCHHHCHHHCHHH/rB:;;s3;s4;s4;s4;s2s3;s8;s8;s3;s11;s11;s11;s1;s1;s16;;s17s18;s16s18;s19;s18;s17;s23;s23;s23;s20;s27;s27;s27;s1;s31;s32;s31;s34;s34;s34;s31;s38;s38;s38;s32;s42;s42;s42;s32;s46;s46;s46;/rC:.5181,-.9717,.7081;-.135,1.7262,-.8077;-1.3318,3.1109,.2948;-.8683,2.7428,1.612;-.6818,1.6494,1.7163;.0745,3.2628,1.8417;-1.609,3.0397,2.3709;-.356,2.8142,-.7264;-.7134,3.1668,-1.7067;.5927,3.3273,-.5079;-2.6227,2.5412,-.0064;-2.9783,2.9018,-.9844;-2.6128,1.4294,-.0383;-3.3602,2.8503,.751;.4629,-.8246,1.9135;-.8655,-1.0203,.0843;-2.03,-1.1319,.8443;-2.7103,-1.125,-1.2498;-3.1364,-1.213,.0317;-1.3373,-.9878,-1.2245;-4.1413,-1.3152,.4307;-3.2723,-1.1268,-2.1789;-2.0724,-1.2168,2.2825;-1.4655,-2.0609,2.6416;-1.6823,-.2968,2.7417;-3.1144,-1.3594,2.5959;-.5592,-.7626,-2.4153;-1.1588,-.1907,-3.137;.3316,-.1751,-2.1672;-.2419,-1.7066,-2.8845;2.0124,-1.1708,.1065;2.5967,.1767,-.4339;1.9043,.5248,-1.2227;2.0661,-2.2548,-.9905;3.0915,-2.6354,-1.1331;1.4354,-3.1181,-.7245;1.7304,-1.8867,-1.9695;2.867,-1.6972,1.2803;2.8587,-1.0133,2.1413;2.4708,-2.6618,1.6366;3.9167,-1.867,.9855;3.9746,.0533,-1.0943;3.9709,-.6443,-1.9443;4.306,1.0328,-1.474;4.7375,-.2924,-.3788;2.6295,1.2779,.6285;3.3809,1.0643,1.4048;2.8929,2.248,.1779;1.6553,1.3861,1.1265; chk=66_a_TMA.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 11 1 14 12 1 1 1 12 1 1 12 1 1 1 1 12 14 12 12 14 1 1 12 1 1 1 12 1 1 1 12 12 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 2 0 1 1 1 0 1 1 0 1 1 1 1 0 2 0 0 2 1 1 0 1 1 1 0 1 1 1 0 0 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 2.7500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "66_a_TMA.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1113 A 992 A 992 1445 1113 71 70 1473.1474175474 49 49 49 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0498646720 0.000000 3.162672 0.000000 4.501103 2.136635 0.000000 4.066520 2.725122 1.444039 0.000000 3.053907 2.583683 2.139830 1.114078 0.000000 4.405958 3.069898 2.096050 1.100907 1.786244 0.000000 4.835395 3.741916 2.095764 1.101254 1.794784 1.778753 0.000000 4.141840 1.113251 1.443275 2.394935 2.725743 2.642253 3.348795 0.000000 4.947163 1.793896 2.095557 3.349216 3.744320 3.636028 4.176721 1.101349 0.000000 4.468298 1.784139 2.096412 2.640151 3.063814 2.406941 3.635677 1.100470 1.780107 0.000000 4.766047 2.737732 1.442836 2.395334 2.744049 3.348251 2.632053 2.393981 2.632074 3.347938 0.000000 5.485693 3.081833 2.095505 3.349412 3.759775 4.175702 3.626608 2.636444 2.391983 3.627726 1.101378 0.000000 4.015569 2.611443 2.139884 2.737041 2.618282 3.757211 3.066723 2.735770 3.067502 3.754722 1.112233 1.787890 0.000000 5.445235 3.754363 2.095350 2.638618 3.089926 3.627211 2.393061 3.348041 3.625696 4.175888 1.101382 1.777669 1.788969 0.000000 1.215635 3.777425 4.618317 3.819602 2.733119 4.106421 4.408511 4.569551 5.515478 4.808198 4.953301 5.841697 4.283664 5.428838 0.000000 1.518477 2.978691 4.162722 4.061367 3.134375 4.724045 4.718597 3.952300 4.556599 4.623769 3.972419 4.581351 3.011522 4.652909 2.269086 0.000000 2.556790 3.806453 4.334829 4.117326 3.211507 4.973635 4.462119 4.565280 5.169122 5.347182 3.816614 4.529248 2.771121 4.199553 2.729868 1.395027 0.000000 3.778782 3.867409 4.714714 5.151933 4.539763 6.046863 5.627365 4.618912 4.755595 5.593174 3.872273 4.044387 2.828853 4.497608 4.490612 2.279049 2.201814 0.000000 3.724421 4.283910 4.692727 4.825972 4.129930 5.798147 5.088300 4.952185 5.298599 5.900193 3.789334 4.241298 2.694718 4.132543 4.080094 2.279683 1.375171 1.353286 0.000000 2.679155 2.997515 4.371214 4.709916 4.004118 5.427922 5.405759 3.958126 4.228754 4.781124 3.948393 4.228381 2.979448 4.767160 3.621427 1.391707 2.186484 1.380030 2.205777 0.000000 4.680332 5.180209 5.244241 5.345596 4.733908 6.381361 5.398380 5.720152 6.033831 6.696682 4.167581 4.597593 3.176377 4.250186 4.861931 3.307282 2.159259 2.215421 1.086083 3.272544 0.000000 4.767209 4.456751 5.276616 5.926546 5.439719 6.828950 6.389643 5.113381 5.020542 6.129453 4.312284 4.212179 3.398774 4.940572 5.548980 3.305538 3.268530 1.085919 2.216424 2.162047 2.756946 0.000000 3.041356 4.686575 4.819529 4.192582 3.235659 4.986990 4.282576 5.314951 6.080768 5.961415 4.434371 5.334354 3.560914 4.532638 2.591893 2.515367 1.441276 3.590526 2.489600 3.590525 2.778306 4.620785 0.000000 2.976485 5.292409 5.680857 4.948944 3.903409 5.599354 5.109805 6.028356 6.841143 6.571796 5.434111 6.329621 4.547530 5.593204 2.403563 2.825269 2.100418 4.191398 3.212860 4.014302 3.550234 5.232037 1.099947 0.000000 3.071308 4.368624 4.209773 3.343326 2.416630 4.070224 3.357842 4.844103 5.720400 5.373082 4.060814 5.078799 3.402029 4.084411 2.359297 2.872667 2.102022 4.204117 3.209093 4.040743 3.524891 5.237333 1.099792 1.780202 0.000000 4.112108 5.475610 5.334428 4.779247 3.967913 5.665918 4.655039 6.005493 6.690522 6.733660 4.714650 5.567270 3.868838 4.602793 3.680870 3.388270 2.072589 3.873901 2.568468 4.229845 2.396750 4.783040 1.097388 1.792520 1.789274 0.000000 3.310507 2.993008 4.790086 5.348091 4.785636 5.892927 6.202204 3.960707 3.995730 4.657501 4.579923 4.618107 3.830454 5.560918 4.448226 2.531457 3.595074 2.473254 3.582236 1.440160 4.608342 2.747685 4.956297 5.298907 5.298363 5.656571 0.000000 4.266886 3.185608 4.765224 5.589504 5.212252 6.183404 6.401206 3.935106 3.676530 4.728252 4.405326 4.184197 3.786955 5.404649 5.342201 3.339342 4.182776 2.615653 3.872514 2.079592 4.784193 2.502252 5.590883 6.081381 5.902903 6.168943 1.098848 0.000000 2.989319 2.383439 4.430111 4.923019 4.408732 5.287347 5.890289 3.388940 3.531666 3.884399 4.558003 4.671384 3.971947 5.594496 4.134088 2.686369 3.944818 3.316181 4.235464 2.081905 5.296792 3.727518 5.163676 5.468932 5.307296 5.996992 1.095534 1.778256 0.000000 3.744907 4.013538 5.873998 6.356742 5.711703 6.865251 7.212235 5.010832 5.035829 5.628969 5.656466 5.686423 4.853564 6.611065 4.929059 3.110307 4.175140 3.017234 4.138363 2.114755 5.133201 3.165093 5.503504 5.670997 5.976346 6.197299 1.100928 1.789533 1.785747 0.000000 1.623029 3.720115 5.436096 5.087328 4.219396 5.140302 5.997516 4.709901 5.434338 4.756687 5.939285 6.533171 5.307910 6.741566 2.405381 2.881854 4.109311 4.913738 5.149469 3.609080 6.163912 5.757868 4.628433 4.394767 4.621513 5.702288 3.624740 4.640794 2.997604 3.783498 0.000000 2.634996 3.162646 4.957081 4.772463 4.188114 4.589477 5.809588 3.969886 4.638638 3.734640 5.745874 6.229682 5.372521 6.635959 3.326541 3.699720 4.975175 5.524830 5.917438 4.178210 6.955139 6.260140 5.578619 5.564737 5.349573 6.644961 3.842838 4.641664 2.873722 4.196392 1.565020 0.000000 2.808648 2.402874 4.411571 4.543305 4.073025 4.498269 5.619726 3.255177 3.750511 3.175676 5.102764 5.435598 4.756528 6.084185 3.705926 3.430323 4.742939 4.900670 5.477362 3.577127 6.532102 5.517185 5.579701 5.742218 5.408721 6.581667 3.024605 3.682234 1.963453 3.513821 2.157202 1.105773 0.000000 2.632050 4.552609 6.479792 6.352925 5.488195 6.513941 7.268933 5.624167 6.134504 5.793445 6.778972 7.213586 6.030917 7.651091 3.612323 3.357571 4.626569 4.914994 5.403319 3.639106 6.436969 5.584206 5.377455 5.069636 5.640326 6.364040 3.338950 4.389491 2.952585 3.035525 1.543182 2.550241 2.794015 0.000000 3.574962 5.435061 7.390830 7.220890 6.380967 7.262284 8.159689 6.461394 6.962216 6.495350 7.792251 8.217386 7.089492 8.675697 4.412541 4.443955 5.692157 5.996331 6.493617 4.726280 7.516835 6.623338 6.351780 5.945104 6.578183 7.351657 4.298745 5.296938 3.839186 3.878377 2.201457 2.939741 3.377132 1.103077 0.000000 2.738743 5.093136 6.891739 6.716867 5.759243 7.010912 7.534496 6.196907 6.714307 6.503902 7.000790 7.469061 6.126872 7.797202 3.628337 3.216976 4.291251 4.629783 5.010227 3.532151 5.973670 5.314450 4.996150 4.567584 5.449225 5.900691 3.519305 4.595609 3.458407 3.077549 2.194416 3.505562 3.706623 1.101733 1.772779 0.000000 3.078311 4.228741 6.283270 6.404097 5.648665 6.616950 7.366158 5.291225 5.619536 5.533236 6.512248 6.787610 5.795650 7.466878 4.220425 3.421605 4.756847 4.562658 5.305108 3.282356 6.369048 5.064469 5.743623 5.612964 6.030693 6.677748 2.589325 3.547822 2.219261 2.181667 2.213967 2.714058 2.530515 1.098411 1.764299 1.775763 0.000000 2.524085 5.009136 6.458990 5.811741 4.897334 5.719701 6.607762 5.896425 6.737964 5.797977 7.053807 7.774765 6.445334 7.729023 2.634755 3.977415 4.948730 6.150976 6.150939 4.945065 7.069942 7.069854 5.062887 4.555782 4.979203 6.133638 5.125376 6.163527 4.542004 5.197203 1.544467 2.554111 3.482732 2.471638 2.599081 2.843856 3.448007 0.000000 2.744897 5.016353 6.162670 5.317819 4.450388 5.111412 6.036565 5.762649 6.711208 5.567254 6.876978 7.692116 6.376114 7.452196 2.414025 4.254538 5.059254 6.521193 6.358636 5.379276 7.212376 7.501164 4.937391 4.477329 4.636221 6.000403 5.701540 6.684143 5.064749 5.945893 2.209453 2.848973 3.820108 3.460942 3.661617 3.830028 4.351387 1.099642 0.000000 2.744335 5.658486 7.041510 6.352909 5.341470 6.394105 7.049171 6.600055 7.435609 6.632895 7.464127 8.216727 6.736865 8.072620 2.735587 4.029193 4.819232 6.126648 6.009577 5.048720 6.854730 7.063803 4.811026 4.106713 4.905333 5.814687 5.404143 6.485877 5.022685 5.358257 2.184994 3.515642 4.318620 2.689023 2.838478 2.618160 3.761936 1.101888 1.767156 0.000000 3.525483 5.704613 7.266539 6.673765 5.834847 6.466089 7.518559 6.565079 7.350149 6.345089 7.948561 8.611773 7.385711 8.675317 3.725139 4.939481 5.993643 7.033071 7.147312 5.767334 8.095963 7.889485 6.162387 5.634556 6.074421 7.231026 5.728743 6.750224 5.065004 5.683010 2.209958 2.816734 3.827103 2.734938 2.399968 3.262879 3.675874 1.103514 1.784413 1.773801 0.000000 4.030665 4.446259 6.279783 6.165306 5.668221 5.842203 7.218226 5.148967 5.660944 4.743425 7.134243 7.514556 6.811935 8.063951 4.706323 5.095911 6.420140 6.789725 7.310112 5.414563 8.370599 7.422088 7.041466 6.929699 6.843795 8.115850 4.792280 5.530282 3.804541 4.907243 2.605912 1.532989 2.127255 2.996794 2.830334 4.079507 3.092916 3.151206 3.584956 4.134082 2.831301 0.000000 4.366265 4.875395 6.872663 6.894788 6.348935 6.691886 7.957954 5.671579 6.043502 5.408265 7.574886 7.860516 7.160913 8.557002 5.217441 5.258126 6.635173 6.734401 7.398799 5.367837 8.479380 7.263118 7.397021 7.252011 7.351085 8.445522 4.556060 5.286041 3.676174 4.445245 2.884306 2.200934 2.481709 2.670601 2.322969 3.746582 2.562074 3.567347 4.250390 4.375329 3.175178 1.099675 0.000000 4.809112 4.543908 6.263510 6.262674 5.952845 5.819991 7.334748 5.046429 5.459183 4.470638 7.241290 7.536172 7.077316 8.186854 5.449289 5.778259 7.085610 7.344045 7.918359 5.999373 8.972121 7.911535 7.736700 7.734276 7.443096 8.794851 5.270638 5.841804 4.211341 5.493391 3.551744 2.176379 2.467743 4.007459 3.879100 5.102217 3.924662 4.136493 4.399071 5.166600 3.822237 1.101574 1.773753 0.000000 4.409744 5.291461 6.990829 6.678360 6.126051 6.270019 7.677346 5.976226 6.591024 5.504367 7.895584 8.372742 7.556928 8.759298 4.879549 5.669032 6.928198 7.544634 7.938166 6.172723 8.974147 8.251938 7.369673 7.122288 7.137990 8.464017 5.694148 6.510334 4.756446 5.750924 2.904070 2.192333 3.067137 3.370764 2.961133 4.359866 3.756984 2.867973 3.224965 3.848860 2.239260 1.101569 1.778342 1.772524 0.000000 3.086259 3.147390 4.377550 3.917670 3.505175 3.455410 4.909712 3.620662 4.493998 3.104853 5.439193 6.056895 5.286706 6.193881 3.281180 4.218181 5.250253 6.149420 6.309264 4.929811 7.253134 6.963909 5.573846 5.654131 5.053423 6.619595 4.857550 5.539569 3.899634 5.430776 2.578665 1.530459 2.125981 3.926662 4.316346 4.751993 4.191951 3.054980 2.755149 4.069710 3.416819 2.505325 3.480445 2.700194 2.814926 0.000000 3.581341 4.206520 5.256401 4.573397 4.116396 3.994554 5.452935 4.644206 5.555661 4.068653 6.341589 7.037329 6.175743 7.004239 3.513002 4.911305 5.866444 6.995873 7.038937 5.778080 7.949503 7.868259 5.975966 5.897734 5.410652 7.034317 5.784015 6.543080 4.857290 6.261059 2.924748 2.187187 3.061902 4.299170 4.495871 5.080494 4.776861 2.811707 2.265236 3.842584 3.009201 2.760465 3.805844 3.024021 2.619582 1.101336 0.000000 4.035708 3.226713 4.313439 4.055600 3.937406 3.426532 5.069802 3.419558 4.171467 2.631722 5.526438 6.020715 5.570369 6.308085 4.284627 4.981572 6.008566 6.694101 6.953579 5.507456 7.889268 7.413089 6.410020 6.605412 5.829322 7.412665 5.263559 5.775116 4.234506 5.902901 3.531114 2.179986 2.430714 4.724868 5.060284 5.633295 4.801939 4.096488 3.806871 5.139251 4.316676 2.757778 3.745884 2.490490 3.188435 1.101574 1.773350 0.000000 2.650942 2.657403 3.548084 2.906003 2.424704 2.555829 3.865048 3.085097 4.099782 2.751106 4.573697 5.312541 4.424353 5.238303 2.632217 3.637496 4.472324 5.568719 5.560081 4.485381 6.432902 6.443753 4.691218 4.890468 4.071921 5.696253 4.697322 5.346268 3.877836 5.408544 2.775919 2.187145 2.514400 4.231647 4.831303 4.874691 4.505770 3.316490 2.869738 4.160618 3.964430 3.476679 4.349100 3.730101 3.818785 1.099483 1.777280 1.781631 0.000000 C14H31BN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.9808999999999 AuxInfo=1/0/N:42,46,34,38,23,27,19,18,32,16,31,1,17,20;4,8,11,3/E:(1,2)(3,4)(5,6)(7,8)(13,14);(1,2,3)/CRV:7.3,8.3,10.3;/rA:49nBHNCHHHCHHCHHHHC3NC3C3NHHCHHHCHHHCCHCHHHCHHHCHHHCHHH/rB:;;s3;s4;s4;s4;s2s3;s8;s8;s3;s11;s11;s11;s1;s1;s16;;s17s18;s16s18;s19;s18;s17;s23;s23;s23;s20;s27;s27;s27;s1;s31;s32;s31;s34;s34;s34;s31;s38;s38;s38;s32;s42;s42;s42;s32;s46;s46;s46;/rC:.6989,-.7354,.8622;-.5109,1.5061,-1.0126;-2.1192,2.6229,-.1576;-1.6886,2.5371,1.2181;-1.2302,1.5531,1.4685;-.9391,3.3151,1.4304;-2.543,2.7008,1.8934;-1.0168,2.4954,-1.0803;-1.37,2.631,-2.1146;-.2589,3.2672,-.8779;-3.1841,1.6952,-.4529;-3.5379,1.8393,-1.4859;-2.879,.6312,-.3445;-4.0385,1.8713,.2195;.5049,-.4812,2.035;-.5649,-1.2243,.177;-1.719,-1.5663,.8821;-2.1969,-1.9677,-1.2294;-2.6919,-2.0311,.0285;-.9159,-1.4608,-1.1488;-3.6645,-2.3593,.3834;-2.6578,-2.2211,-2.1795;-1.8594,-1.5057,2.3153;-1.0842,-2.11,2.8091;-1.7658,-.4708,2.6755;-2.8496,-1.8918,2.5884;-.1265,-1.161,-2.3154;-.7921,-.8538,-3.134;.5537,-.3307,-2.0961;.4669,-2.0277,-2.645;2.2383,-.5841,.3704;2.4906,.8059,-.303;1.8004,.8667,-1.1648;2.6685,-1.7232,-.5775;3.7663,-1.8239,-.6166;2.2674,-2.6919,-.2391;2.332,-1.5667,-1.6113;3.0986,-.7303,1.6447;2.8375,.0134,2.4114;2.9418,-1.7225,2.0976;4.1771,-.6389,1.4296;3.9032,.9918,-.8687;4.1555,.233,-1.6235;3.9958,1.9783,-1.3502;4.6667,.9447,-.076;2.1419,1.9814,.6131;2.8544,2.0639,1.4489;2.1776,2.9328,.059;1.135,1.8733,1.0412; 0.4597245 0.3093033 0.2524196 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= 1106 1105 1105 1105 1106 MxSgAt= 49 MxSgA2= 49. 1 open 1 1 1 -740.888809376251 -741.077290658259 -0.188481282008 -741.273180396028 -0.195889737769 -741.273511406871 -0.000331010844 -741.273589202048 -0.000077795177 -741.273598816142 -0.000009614094 -741.273599386990 -0.000000570848 -741.273599480403 -0.000000093414 -741.273599501063 -0.000000020660 -741.273599506677 -0.000000005613 -741.273599508905 -0.000000002228 -741.273599509617 -0.000000000712 -741.273599509865 -0.000000000247 -741.273599509916 -0.000000000052 -741.273599509909 0.000000000007 -741.273599509915 -0.000000000005 -741.273599510 16 0.7573 7.367245060740e+02 -4.664553426894e+03 1.713457768434e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570362240 LenY= 1569122358 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B H N C H H H C H H C H H H H C N C C N H H C H H H C H H H C C H C H H H C H H H C H H H C H H H 11 1 14 13 1 1 1 13 1 1 13 1 1 1 1 13 14 13 13 14 1 1 13 1 1 1 13 1 1 1 13 13 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.00937 0.00014 0.00092 0.00224 0.00013 -0.00002 0.00013 0.00121 0.00015 -0.00002 -0.00021 -0.00001 0.00015 0.00002 -0.00673 -0.02615 0.02947 -0.00453 -0.00635 0.02835 -0.00033 -0.00072 -0.00502 0.00256 0.00316 0.00007 -0.00549 0.00164 0.00108 0.00418 -0.01436 0.02058 -0.00002 0.01371 0.00068 0.00022 -0.00015 0.00559 -0.00016 0.00014 0.00019 0.00238 0.00009 0.00042 -0.00002 0.00317 0.00001 -0.00003 0.00004 13.43819 0.61023 0.29864 2.51927 0.60226 -0.07953 0.57602 1.36094 0.65986 -0.08589 -0.23924 -0.04546 0.69146 0.07877 -30.06443 -29.40222 9.52063 -5.09717 -7.13562 9.16052 -1.45963 -3.20409 -5.64690 11.45873 14.14126 0.31601 -6.17455 7.35172 4.82107 18.67980 -16.14862 23.13642 -0.08214 15.41292 3.04744 0.98089 -0.68274 6.28251 -0.73289 0.62639 0.85381 2.68103 0.40373 1.86927 -0.09527 3.56762 0.06243 -0.12540 0.18598 4.79508 0.21774 0.10656 0.89894 0.21490 -0.02838 0.20554 0.48562 0.23545 -0.03065 -0.08537 -0.01622 0.24673 0.02811 -10.72774 -10.49144 3.39720 -1.81880 -2.54617 3.26870 -0.52083 -1.14330 -2.01495 4.08876 5.04595 0.11276 -2.20323 2.62328 1.72028 6.66542 -5.76223 8.25565 -0.02931 5.49971 1.08740 0.35001 -0.24362 2.24176 -0.26151 0.22351 0.30466 0.95666 0.14406 0.66700 -0.03400 1.27301 0.02228 -0.04475 0.06636 4.48250 0.20355 0.09962 0.84034 0.20089 -0.02653 0.19214 0.45396 0.22010 -0.02865 -0.07980 -0.01516 0.23065 0.02627 -10.02842 -9.80753 3.17574 -1.70023 -2.38019 3.05562 -0.48688 -1.06877 -1.88360 3.82222 4.71702 0.10541 -2.05961 2.45227 1.60813 6.23091 -5.38660 7.71748 -0.02740 5.14120 1.01652 0.32719 -0.22774 2.09562 -0.24446 0.20894 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 AIMARA 2024-09-27T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-741.2735995 S2=0.757252 S2-1=0. 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