Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 28-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 35 35 51 52 292 (5D, 7F) def2SVP 99 99 C1[X(C8H22BN4)] C1[X(C8H22BN4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 162.92340000000002 0 2 AuxInfo=1/0/N:6,1,4,2,3,7,32,34,5,33,35;20,24,28,19/E:(2,3)(4,5)(7,8)(10,11);(1,2,3)/CRV:6.5,9.4,10.2,11.2;/rA:35nCCCCN4CB5HHHHHHHHHHHNCHHHCHHHCHHHNH2NH2/rB:s1;;s3;s2s3;s5;s5;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s6;;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s28;s1s7;s7s32;s4s7;s7s34;/rC:1.696,-2.0639,-.3445;1.1217,-1.3313,.9222;.6317,1.2245,.9603;.8736,2.1477,-.2866;1.4991,.0697,.6896;2.9003,.334,1.065;1.2763,.048,-.9586;2.5984,-2.6456,-.0925;.9368,-2.7688,-.7258;.0268,-1.395,.9524;1.534,-1.7128,1.8705;-.4087,.8785,.9956;.8833,1.7084,1.9179;-.1016,2.5211,-.6487;1.4916,3.0217,-.0218;3.5445,-.4386,.6282;3.2085,1.3019,.6514;3.0095,.3405,2.1604;-3.424,-.2662,-.0859;-3.1236,-.7254,1.2438;-3.8144,-.2721,1.9718;-3.2414,-1.8184,1.3052;-2.0863,-.4816,1.5797;-2.6278,-.9153,-1.1041;-2.7175,-2.0089,-1.0094;-2.9964,-.6366,-2.1035;-1.5446,-.648,-1.0637;-3.4003,1.1704,-.1996;-3.7211,1.477,-1.2067;-4.0912,1.625,.5276;-2.3876,1.6066,-.0269;2.0294,-1.0947,-1.3062;2.3022,-.363,-1.9309;1.5381,1.3993,-1.2729;2.0614,.841,-1.9167; /usr/local/CompChem/Gaussian/g16/g16 Output=89_a_TMA.log chk=89_a_TMA.chk Mem=24000MB 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 12 12 12 12 14 12 11 1 1 1 1 1 1 1 1 1 1 1 14 12 1 1 1 12 1 1 1 12 1 1 1 14 1 14 1 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 0 0 0 0 2 0 3 1 1 1 1 1 1 1 1 1 1 1 2 0 1 1 1 0 1 1 1 0 1 1 1 2 1 2 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 (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 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 10 12 12 19 19 19 20 20 20 24 24 24 28 28 28 32 34 2 8 9 32 5 10 11 4 5 12 13 14 15 34 6 7 16 17 18 32 34 23 23 31 20 24 28 21 22 23 25 26 27 29 30 31 33 35 1.572 1.1028 1.104 1.4055 1.4695 1.0971 1.1022 1.5702 1.4695 1.0969 1.102 1.1053 1.1027 1.4051 1.4745 1.6633 1.0967 1.0968 1.1008 1.412 1.4119 2.386 2.2372 2.3435 1.4384 1.4464 1.4413 1.1013 1.1011 1.1173 1.1013 1.1011 1.1164 1.1005 1.1013 1.1161 1.0 1.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 8 8 9 1 1 1 5 5 10 4 4 4 5 5 12 3 3 3 14 14 15 2 2 2 3 3 6 5 5 5 16 16 17 5 5 32 2 3 3 23 20 20 24 19 19 19 21 21 22 10 10 12 19 19 19 25 25 26 19 19 19 29 29 30 12 1 7 4 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 10 12 12 12 19 19 19 20 20 20 20 20 20 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 31 32 32 34 34 8 9 32 9 32 32 5 10 11 10 11 11 5 12 13 12 13 13 14 15 34 15 34 34 3 6 7 6 7 7 16 17 18 17 18 18 32 34 34 23 23 31 31 24 28 28 21 22 23 22 23 23 12 20 20 25 26 27 26 27 27 29 30 31 30 31 31 28 7 33 7 35 111.1396 108.9434 108.4597 107.7506 109.027 111.539 102.8813 111.0853 113.2862 108.4244 111.7212 109.2375 102.9872 110.9234 113.3693 108.5375 111.7386 109.0961 108.8349 111.206 108.491 107.7781 111.5451 109.0049 124.6395 112.0059 96.3152 111.913 96.5301 112.4563 109.2978 109.2198 110.4053 107.8488 110.0142 110.0073 100.5472 100.5607 128.375 150.3211 155.6875 133.5365 70.7078 113.1084 112.8084 112.5022 110.408 110.2489 113.7158 107.7324 107.088 107.4084 59.9997 131.2732 138.6199 109.8932 109.9394 113.6495 107.5862 108.2847 107.2793 110.1824 110.4237 113.0984 107.8426 107.291 107.8082 135.4207 105.253 72.9735 105.4116 72.9034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 A75 A76 1 4 1 4 32 34 32 34 33 35 33 35 7 7 7 7 -1 -1 -2 -2 178.2265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.3149 175.5262 184.5125 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 8 8 8 9 9 9 32 32 32 2 8 9 1 1 1 10 10 10 11 11 11 1 5 11 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 4 4 5 5 13 13 3 14 15 2 2 2 3 3 3 7 7 7 2 2 3 3 6 6 5 5 34 34 5 5 32 32 2 2 3 3 31 31 3 23 24 24 24 28 28 28 20 20 20 28 28 28 20 20 20 24 24 24 19 19 21 21 22 22 19 29 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 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 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 10 10 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 28 28 28 2 2 2 2 2 2 2 2 2 32 32 32 5 5 5 5 5 5 5 5 5 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 34 34 34 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 32 32 32 32 34 34 34 34 23 23 23 23 23 23 31 31 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 23 23 23 23 23 23 31 31 31 5 10 11 5 10 11 5 10 11 7 7 7 3 6 7 3 6 7 3 6 7 23 23 23 14 15 34 14 15 34 14 15 34 2 6 7 2 6 7 2 6 7 23 31 23 31 23 31 7 7 7 16 17 18 16 17 18 16 17 18 32 34 32 34 32 34 1 33 1 33 4 35 4 35 12 20 10 20 10 20 28 28 21 22 23 21 22 23 25 26 27 25 26 27 29 30 31 29 30 31 10 12 10 12 10 12 12 12 12 105.8592 -138.314 -14.9204 -135.5665 -19.7397 103.6539 -13.9801 101.8467 -134.7597 -21.1094 -142.2603 98.8702 138.8242 -80.9602 36.3777 21.1033 161.3189 -81.3433 -99.3304 40.8852 158.223 -150.293 -37.9417 84.0238 135.1173 -106.3027 13.5697 19.1739 137.7539 -102.3737 -103.9708 14.6092 134.4816 -138.2449 81.5083 -35.9085 -20.6067 -160.8535 81.7297 99.7365 -40.5103 -157.9271 157.3196 -17.7048 44.8638 -130.1605 -77.1065 107.8691 21.206 -98.6634 142.4433 48.3474 166.1219 -72.7949 -166.2269 -48.4524 72.6309 -58.8352 58.9393 -179.9774 -50.9422 176.4429 -176.9775 50.4075 66.0368 -66.5781 43.7279 -131.7982 156.3867 -19.1395 -43.4668 132.0207 -156.1195 19.368 33.7865 164.0324 -40.2913 -160.0874 135.889 16.093 163.6412 -14.1906 -174.8709 -55.9484 64.7393 56.0163 174.9388 -64.3735 53.6221 171.8563 -67.8916 -177.1084 -58.8742 61.3779 -175.0434 -56.0166 64.8877 55.532 174.5589 -64.5368 -73.0027 16.4158 164.755 -105.8265 49.2671 138.6856 -19.2218 -140.9304 103.1539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 305 A 292 A 479 305 887.8362475496 35 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 92 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00042 0.00079 0.00129 0.00153 0.00205 0.00378 0.00445 0.00655 0.00896 0.00974 0.01077 0.01214 0.01423 0.01591 0.01931 0.02178 0.02873 0.03356 0.03537 0.03703 0.03847 0.04206 0.04498 0.04627 0.04754 0.05088 0.05364 0.05773 0.05790 0.06034 0.06080 0.06175 0.06479 0.06690 0.07104 0.07270 0.07616 0.07923 0.08329 0.08825 0.09129 0.09862 0.10278 0.10360 0.10888 0.11176 0.11322 0.11400 0.11629 0.11755 0.11947 0.12832 0.13290 0.14699 0.15966 0.16071 0.16086 0.16154 0.16313 0.16649 0.17749 0.18342 0.20212 0.21701 0.24670 0.25082 0.26368 0.29085 0.30285 0.31503 0.32347 0.32655 0.32980 0.33160 0.33302 0.33412 0.33462 0.33500 0.33546 0.33565 0.33587 0.33609 0.33642 0.33720 0.33788 0.34007 0.34215 0.34239 0.34881 0.35862 0.38566 0.39431 0.39713 0.40904 0.42855 0.46346 0.47737 0.51284 -3.63815731e-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 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 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 2.96845 2.08474 2.08638 2.75436 2.77927 2.07298 2.08533 2.96823 2.77926 2.07294 2.08534 2.08639 2.08475 2.75446 2.77346 3.20220 2.07622 2.07621 2.08190 2.75800 2.75809 4.64670 4.64870 7.05019 2.72579 2.73621 2.73624 2.08302 2.08305 2.10973 2.08311 2.08201 2.10079 2.08199 2.08311 2.10076 1.92748 1.92749 1.92760 1.88141 1.89896 1.86191 1.94006 1.95309 1.83752 1.92758 1.97156 1.88373 1.94562 1.89582 1.83748 1.92749 1.97162 1.88350 1.94576 1.89596 1.88149 1.92755 1.89886 1.86182 1.95327 1.94004 2.13918 1.95684 1.69602 1.95691 1.69584 1.97822 1.90809 1.90819 1.94476 1.88862 1.90666 1.90667 1.79158 1.79164 2.39232 2.21711 2.21822 1.62873 0.76921 1.95607 1.95598 1.95892 1.92260 1.92254 1.95929 1.87926 1.88897 1.88896 0.94398 2.57763 2.57633 1.91536 1.91568 1.97895 1.87451 1.89115 1.88506 1.91567 1.91535 1.97877 1.87452 1.88510 1.89131 2.07052 1.84007 2.09460 1.84023 2.09426 3.93467 3.93449 2.24868 4.03468 1.82374 -2.43035 -0.30325 -2.43153 -0.40243 1.72466 -0.31016 1.71894 -2.43715 -0.23830 -2.36464 1.83873 2.42766 -1.44879 0.62524 0.36876 2.77550 -1.43366 -1.71181 0.69494 2.76896 -1.07924 0.92087 3.03278 2.43328 -1.82209 0.31169 0.40451 2.43234 -1.71707 -1.72274 0.30509 2.43887 -2.42865 1.44782 -0.62614 -0.36999 -2.77670 1.43252 1.71068 -0.69604 -2.77000 1.08204 0.54336 -0.91785 -1.45653 -3.02987 2.71464 0.23684 -1.84034 2.36305 0.86643 2.93102 -1.24283 -2.93118 -0.86659 1.24275 -1.03246 1.03213 3.14146 -0.79179 2.96012 -2.96012 0.79179 1.26565 -1.26563 0.62038 -1.62830 2.79876 0.55009 -0.61951 1.62899 -2.79788 -0.54938 -1.40528 2.37061 1.40392 -2.37046 2.23149 -1.54290 -3.12576 0.64476 -3.06674 -0.99619 1.11010 0.99576 3.06630 -1.11059 1.00583 3.06200 -1.11148 -3.05825 -1.00208 1.10763 -3.06262 -1.00644 1.11094 1.00141 3.05759 -1.10822 -2.12824 2.12414 2.02930 -0.00151 -0.00268 -2.03348 -0.93034 -3.05712 1.20049 -0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 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0.00001 0.00003 -0.00003 0.00005 -0.00002 -0.00007 -0.00001 -0.00000 0.00006 -0.00011 -0.00011 -0.00019 -0.00019 -0.00017 0.00037 0.00009 -0.00015 0.00010 -0.00015 0.00007 0.00025 -0.00005 -0.00004 -0.00003 0.00002 0.00003 0.00004 0.00014 0.00014 0.00015 0.00006 0.00006 0.00008 0.00001 0.00002 -0.00001 0.00011 0.00012 0.00009 -0.00049 0.00017 -0.00045 0.00021 -0.00048 0.00018 -0.00015 -0.00018 -0.00015 -0.00005 -0.00000 -0.00000 0.00005 0.00002 -0.00000 -0.00000 0.00008 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00107 -0.00160 0.00076 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00006 0.00002 0.00002 -0.00000 0.00000 0.00001 0.00003 -0.00003 -0.00002 -0.00004 0.00003 0.00004 0.00004 -0.00008 0.00000 0.00002 0.00001 -0.00001 -0.00003 0.00007 -0.00005 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00011 -0.00034 -0.00027 -0.00023 -0.00004 -0.00006 -0.00001 -0.00003 0.00003 -0.00006 -0.00000 0.00002 0.00004 0.00030 -0.00071 -0.00011 0.00001 0.00001 0.00000 -0.00000 -0.00003 0.00002 0.00000 0.00001 0.00004 0.00001 -0.00002 -0.00004 -0.00039 0.00003 -0.00012 -0.00006 0.00002 -0.00008 -0.00004 -0.00006 0.00005 -0.00029 -0.00035 -0.00031 -0.00028 -0.00035 -0.00031 -0.00026 -0.00032 -0.00028 0.00028 0.00031 0.00032 0.00021 0.00019 0.00013 0.00022 0.00020 0.00014 0.00022 0.00020 0.00014 -0.00065 -0.00068 -0.00068 -0.00057 -0.00052 -0.00047 -0.00061 -0.00056 -0.00051 -0.00060 -0.00055 -0.00051 0.00025 0.00026 0.00028 0.00027 0.00028 0.00030 0.00025 0.00026 0.00029 -0.00036 0.00002 -0.00038 0.00000 -0.00035 0.00003 0.00044 0.00050 0.00050 0.00003 0.00002 0.00001 0.00003 0.00002 0.00001 0.00007 0.00006 0.00005 0.00004 0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00020 -0.00013 -0.00017 -0.00011 -0.00025 -0.00030 -0.00029 -0.00034 0.00028 0.00065 0.00018 -0.00088 -0.00023 -0.00130 0.00010 -0.00001 0.00000 0.00000 0.00003 0.00009 0.00009 0.00012 0.00002 0.00003 0.00005 -0.00009 -0.00009 -0.00006 -0.00006 -0.00003 -0.00006 0.00005 0.00007 0.00005 0.00034 0.00145 0.00040 0.00151 0.00036 0.00148 0.00021 0.00020 0.00022 2.96841 2.08474 2.08638 2.75440 2.77929 2.07298 2.08533 2.96831 2.77929 2.07295 2.08533 2.08638 2.08474 2.75445 2.77348 3.20220 2.07621 2.07620 2.08190 2.75802 2.75808 4.64563 4.64710 7.05096 2.72580 2.73622 2.73625 2.08302 2.08304 2.10974 2.08311 2.08201 2.10080 2.08199 2.08310 2.10077 1.92749 1.92750 1.92759 1.88144 1.89895 1.86191 1.94005 1.95310 1.83751 1.92760 1.97157 1.88367 1.94564 1.89584 1.83748 1.92749 1.97164 1.88353 1.94573 1.89594 1.88145 1.92758 1.89890 1.86186 1.95319 1.94004 2.13920 1.95685 1.69601 1.95688 1.69591 1.97817 1.90811 1.90817 1.94476 1.88861 1.90666 1.90667 1.79161 1.79163 2.39232 2.21723 2.21788 1.62845 0.76898 1.95603 1.95592 1.95892 1.92257 1.92257 1.95923 1.87926 1.88899 1.88900 0.94428 2.57692 2.57623 1.91536 1.91569 1.97895 1.87451 1.89113 1.88507 1.91567 1.91536 1.97880 1.87453 1.88508 1.89127 2.07013 1.84010 2.09448 1.84017 2.09428 3.93459 3.93445 2.24861 4.03473 1.82345 -2.43070 -0.30356 -2.43182 -0.40278 1.72436 -0.31042 1.71861 -2.43744 -0.23801 -2.36433 1.83905 2.42787 -1.44860 0.62537 0.36898 2.77570 -1.43352 -1.71159 0.69513 2.76911 -1.07989 0.92019 3.03210 2.43271 -1.82261 0.31122 0.40391 2.43178 -1.71758 -1.72334 0.30453 2.43836 -2.42840 1.44807 -0.62586 -0.36972 -2.77643 1.43283 1.71093 -0.69578 -2.76971 1.08167 0.54338 -0.91823 -1.45653 -3.03022 2.71467 0.23728 -1.83984 2.36354 0.86646 2.93105 -1.24282 -2.93115 -0.86656 1.24276 -1.03239 1.03219 3.14151 -0.79174 2.96015 -2.96011 0.79178 1.26567 -1.26562 0.62018 -1.62843 2.79859 0.54998 -0.61976 1.62869 -2.79817 -0.54971 -1.40501 2.37125 1.40411 -2.37134 2.23126 -1.54419 -3.12567 0.64475 -3.06674 -0.99619 1.11013 0.99585 3.06639 -1.11047 1.00585 3.06203 -1.11142 -3.05835 -1.00217 1.10757 -3.06267 -1.00648 1.11088 1.00146 3.05766 -1.10817 -2.12790 2.12559 2.02969 0.00000 -0.00231 -2.03200 -0.93012 -3.05692 1.20071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001553 0.000422 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.819155e-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 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 10 12 12 19 19 19 20 20 20 24 24 24 28 28 28 32 34 2 8 9 32 5 10 11 4 5 12 13 14 15 34 6 7 16 17 18 32 34 23 23 31 20 24 28 21 22 23 25 26 27 29 30 31 33 35 1.5708 1.1032 1.1041 1.4575 1.4707 1.097 1.1035 1.5707 1.4707 1.097 1.1035 1.1041 1.1032 1.4576 1.4677 1.6945 1.0987 1.0987 1.1017 1.4595 1.4595 2.4589 2.46 3.7308 1.4424 1.4479 1.448 1.1023 1.1023 1.1164 1.1023 1.1018 1.1117 1.1017 1.1023 1.1117 1.02 1.02 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 8 8 9 1 1 1 5 5 10 4 4 4 5 5 12 3 3 3 14 14 15 2 2 2 3 3 6 5 5 5 16 16 17 5 5 32 2 3 3 23 20 20 24 19 19 19 21 21 22 10 10 12 19 19 19 25 25 26 19 19 19 29 29 30 12 1 7 4 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 10 12 12 12 19 19 19 20 20 20 20 20 20 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 31 32 32 34 34 8 9 32 9 32 32 5 10 11 10 11 11 5 12 13 12 13 13 14 15 34 15 34 34 3 6 7 6 7 7 16 17 18 17 18 18 32 34 34 23 23 31 31 24 28 28 21 22 23 22 23 23 12 20 20 25 26 27 26 27 27 29 30 31 30 31 31 28 7 33 7 35 110.4434 107.7968 108.8021 106.6797 111.1572 111.9037 105.282 110.4421 112.9621 107.9299 111.4759 108.6226 105.2799 110.437 112.9657 107.9164 111.4839 108.6305 107.8015 110.4406 108.7968 106.6743 111.9141 111.1558 122.5657 112.1186 97.1748 112.1228 97.1645 113.3436 109.3255 109.331 111.4266 108.2101 109.2434 109.244 102.6501 102.6535 137.0696 127.0312 127.0947 93.3192 44.0727 112.0745 112.0693 112.238 110.1568 110.1532 112.2589 107.6735 108.2299 108.2294 54.086 147.6874 147.6131 109.7419 109.7604 113.3856 107.4014 108.3551 108.0059 109.7597 109.7417 113.3749 107.4018 108.0084 108.3643 118.632 105.4283 120.0117 105.4376 119.9921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 A74 A75 1 4 1 32 34 32 33 35 33 7 7 7 -1 -1 -2 225.44 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 225.4297 128.8397 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 8 8 8 9 9 9 32 32 32 2 8 9 1 1 1 10 10 10 11 11 11 1 5 11 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 4 4 5 5 13 13 3 14 15 2 2 2 3 3 3 7 7 7 2 2 3 3 6 6 5 5 34 34 5 5 32 32 2 2 3 3 31 31 3 23 24 24 24 28 28 28 20 20 20 28 28 28 20 20 20 24 24 24 19 19 21 21 22 22 19 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 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 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 10 10 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 28 28 2 2 2 2 2 2 2 2 2 32 32 32 5 5 5 5 5 5 5 5 5 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 34 34 34 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 32 32 32 32 34 34 34 34 23 23 23 23 23 23 31 31 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 23 23 23 23 23 23 31 31 5 10 11 5 10 11 5 10 11 7 7 7 3 6 7 3 6 7 3 6 7 23 23 23 14 15 34 14 15 34 14 15 34 2 6 7 2 6 7 2 6 7 23 31 23 31 23 31 7 7 7 16 17 18 16 17 18 16 17 18 32 34 32 34 32 34 1 33 1 33 4 35 4 35 12 20 10 20 10 20 28 28 21 22 23 21 22 23 25 26 27 25 26 27 29 30 31 29 30 31 10 12 10 12 10 12 12 12 104.4924 -139.2486 -17.3751 -139.3165 -23.0576 98.816 -17.771 98.4879 -139.6386 -13.6534 -135.4838 105.3516 139.0946 -83.0093 35.8238 21.1282 159.0243 -82.1426 -98.0793 39.8169 158.65 -61.8359 52.762 173.7655 139.4164 -104.3978 17.8587 23.177 139.3628 -98.3807 -98.7056 17.4802 139.7368 -139.1516 82.9538 -35.8753 -21.1987 -159.0933 82.0776 98.0147 -39.8799 -158.7091 61.9961 31.1322 -52.589 -83.4529 -173.5989 155.5372 13.5701 -105.4436 135.3926 49.6428 167.9353 -71.2087 -167.9443 -49.6518 71.2042 -59.1558 59.1367 179.9926 -45.366 169.6026 -169.6024 45.3663 72.5163 -72.5151 35.5449 -93.2948 160.3573 31.5176 -35.4953 93.3344 -160.3067 -31.4769 -80.5167 135.8257 80.4388 -135.8174 127.8548 -88.4014 -179.0929 36.942 -175.7113 -57.0776 63.604 57.0526 175.6863 -63.6321 57.6296 175.4398 -63.6829 -175.2249 -57.4147 63.4626 -175.475 -57.6648 63.6521 57.3767 175.1869 -63.4962 -121.9392 121.7041 116.2701 -0.0866 -0.1533 -116.51 -53.3044 -175.1601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0288579592 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.92340000000002 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11.3618 1.2691 1.8360 10.1213 -0.2715 -2834.7989 -896.0466 -586.0769 -36.9866 -13.3029 4.2703 3.8958 2.5458 -3.2464 -593.4822 -514.1072 -263.8281 -11.4217 17.0037 4.2498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.92340000000002 AuxInfo=1/0/N:6,1,4,2,3,7,32,34,5;20,24,28,19/E:(2,3)(4,5)(7,8);(1,2,3)/CRV:9.4;/rA:35nCCCCN4CBHHHHHHHHHHHNCHHHCHHHCHHHNHNH/rB:s1;;s3;s2s3;s5;s5;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s6;;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s28;s1s7;s32;s4s7;s34;/rC:1.2151,-2.0342,-.1326;1.3359,-1.2731,1.2362;1.0098,1.2632,1.576;.6594,2.2986,.448;1.6252,.1239,.8787;3.0523,.3426,.615;.6669,.1879,-.5173;2.119,-2.6387,-.3185;.3717,-2.7421,-.0517;.3787,-1.2934,1.7717;2.1167,-1.6917,1.8941;.0954,.9056,2.0651;1.6829,1.677,2.3464;-.3295,2.7305,.6816;1.3795,3.1344,.4551;3.414,-.4223,-.0858;3.1891,1.3279,.1485;3.6449,.2946,1.5425;-3.288,-.3294,-.4614;-2.8609,-.4593,.9102;-3.3609,.2971,1.537;-3.1358,-1.4526,1.3011;-1.7574,-.3327,1.0233;-2.7324,-1.3668,-1.305;-3.0194,-2.3572,-.9152;-3.1458,-1.2807,-2.3226;-1.6239,-1.328,-1.38;-3.0369,.9966,-.9861;-3.4492,1.0784,-2.0045;-3.5488,1.7472,-.3619;-1.9568,1.256,-1.0308;1.0065,-1.0591,-1.1955;1.745,-1.0725,-1.8989;.6632,1.6118,-.8376;1.3511,1.9897,-1.4889; 0.000000 1.570838 0.000000 3.719483 2.579656 0.000000 4.406771 3.719684 1.570720 0.000000 2.418348 1.470726 1.470721 2.418214 0.000000 3.095798 2.437725 2.437781 3.095104 1.467651 0.000000 2.320845 2.378445 2.378255 2.321068 1.694530 2.645058 0.000000 1.103197 2.212497 4.477061 5.205274 3.051028 3.260465 3.183941 0.000000 1.104066 2.178681 4.370286 5.073628 3.263598 4.140802 2.981412 1.770647 0.000000 2.207838 1.096972 2.640575 3.838395 2.087996 3.341028 2.741690 3.034350 2.328902 0.000000 2.244498 1.103510 3.171459 4.487526 2.137552 2.578812 3.383800 2.406730 2.816885 1.787233 0.000000 3.837429 2.640540 1.096952 2.207653 2.087804 3.341112 2.740599 4.726320 4.226443 2.236430 3.295575 0.000000 4.487471 3.171111 1.103512 2.244439 2.137649 2.579409 3.383879 5.090841 5.196051 3.294587 3.426546 1.787306 0.000000 5.074553 4.371464 2.178643 1.104070 3.264049 4.140371 2.982481 5.985238 5.565850 4.228613 5.197114 2.329154 2.816171 0.000000 5.204550 4.476400 2.212362 1.103203 3.050106 3.258514 3.183622 5.871431 5.983822 4.726542 5.089809 3.034625 2.406869 1.770593 0.000000 2.726889 2.605783 3.373827 3.908456 2.104369 1.098686 2.846917 2.577484 3.826051 3.663607 2.686041 4.171671 3.649553 4.954032 4.133023 0.000000 3.908954 3.373816 2.606011 2.726040 2.104434 1.098680 2.846836 4.134834 4.954115 4.171815 3.649058 3.663721 2.687202 3.825153 2.575299 1.780072 0.000000 3.759482 2.807686 2.807715 3.758622 2.132854 1.101694 3.622570 3.794171 4.741065 3.639005 2.530774 3.639466 2.531173 4.740314 3.792003 1.794074 1.794076 0.000000 4.826185 5.015278 5.015819 4.828617 5.112814 6.466035 3.988965 5.881234 4.402501 4.400100 6.051049 4.399513 6.051365 4.407045 5.884126 6.713129 6.713506 7.243650 0.000000 4.492319 4.287376 4.288661 4.495812 4.523947 5.974615 3.860308 5.573020 4.072544 3.454405 5.221420 3.454894 5.222311 4.078607 5.576968 6.353531 6.354253 6.579812 1.442427 0.000000 5.400150 4.961423 4.476345 4.621105 5.032326 6.479269 4.522744 6.487730 5.068773 4.070537 5.838382 3.548927 5.291403 3.980239 5.629538 7.003551 6.774400 7.005814 2.095570 1.102289 0.000000 4.617751 4.475798 4.963620 5.404018 5.033003 6.479700 4.523121 5.625202 3.974300 3.549485 5.291281 4.072527 5.840154 5.075202 6.491879 6.773849 7.004593 7.006409 2.095536 1.102302 1.779852 0.000000 3.614866 3.240164 3.241902 3.618811 3.416389 4.874062 2.919263 4.705862 3.390320 2.458928 4.196956 2.459985 4.198246 3.396852 4.709953 5.289802 5.290658 5.463409 2.132365 1.116422 1.797607 1.797612 0.000000 4.171593 4.797644 5.405639 5.292709 5.096975 6.330173 3.820012 5.111437 3.618979 4.376097 5.818357 4.951505 6.487817 5.148616 6.345550 6.336890 6.666175 7.179030 1.447941 2.397276 3.352654 2.638485 2.727793 0.000000 4.318317 4.977256 5.962232 6.088434 5.562971 6.818859 4.497198 5.180659 3.520414 4.460802 5.891957 5.406473 7.001761 5.972438 7.168380 6.769108 7.297765 7.581975 2.095224 2.637993 3.629728 2.396585 3.073952 1.102337 0.000000 4.937727 5.722844 6.240157 5.913351 5.914705 7.048501 4.466809 5.794735 4.434524 5.402368 6.756000 5.876814 7.339177 5.748608 6.905558 6.983617 7.283004 7.970863 2.095010 3.347610 4.175141 3.627733 3.744497 1.101751 1.776353 0.000000 3.180331 3.950705 4.731669 4.659151 4.215020 5.351446 2.879200 4.105372 2.783202 3.734283 4.984399 4.451239 5.818141 4.732550 5.683377 5.279720 5.705701 6.239744 2.147137 2.744017 3.763878 3.080516 2.604695 1.111692 1.795220 1.790789 0.000000 5.290867 5.404760 4.796992 4.173084 5.096483 6.330025 3.819902 6.343807 5.144795 4.951341 6.487075 4.373723 5.817616 3.621835 5.113835 6.666116 6.337163 7.178658 1.447958 2.397217 2.638258 3.352588 2.727935 2.404168 3.354556 2.642718 2.748688 0.000000 5.911686 6.239328 5.721623 4.938080 5.913855 7.047888 4.466203 6.903937 5.745316 5.876920 7.338416 5.399627 6.754767 4.435907 5.795915 7.282621 6.983157 7.970086 2.095011 3.347578 3.627753 4.175105 3.744449 2.642416 3.629683 2.399714 3.084244 1.101743 0.000000 6.086542 5.961239 4.976999 4.320783 5.562780 6.819208 4.497528 7.166702 5.968231 5.405790 7.000969 4.458570 5.891542 3.524176 5.184561 7.298156 6.770189 7.581983 2.095235 2.638184 2.396617 3.629714 3.074634 3.354526 4.175167 3.629690 3.768084 1.102334 1.776348 0.000000 4.657587 4.730486 3.949188 3.180969 4.214094 5.351068 2.878944 5.682256 4.729175 4.450596 5.817008 3.730801 4.982942 2.784701 4.106926 5.705684 5.279776 6.239022 2.147010 2.743536 3.079659 3.763552 2.604383 2.748789 3.767971 3.085019 2.628653 1.111674 1.790796 1.795306 0.000000 1.457543 2.463295 3.615855 3.754445 2.466719 3.070558 1.459472 2.121836 2.131673 3.041951 3.343504 3.914289 4.526444 4.434981 4.522034 2.726369 3.502557 4.036181 4.417425 4.444107 5.327236 4.852471 3.618038 3.753080 4.239308 4.308222 2.650501 4.540700 5.007598 5.414821 3.763977 0.000000 2.079821 3.168034 4.251005 4.248681 3.026669 3.167216 2.158604 2.256170 2.843546 3.922842 3.861152 4.727305 5.058241 5.042365 4.834561 2.548586 3.469739 4.161924 5.286767 5.429672 6.304866 5.848671 4.621045 4.526215 5.031739 4.913595 3.418226 5.289697 5.622962 6.191749 4.458612 1.019980 0.000000 3.754386 3.616072 2.463157 1.457595 2.466812 3.070635 1.459520 4.522784 4.433886 3.915279 4.526430 3.040879 3.343891 2.131849 2.121870 3.502806 2.726395 4.036176 4.418307 4.445592 4.853869 5.328894 3.619854 4.540976 5.414859 5.008022 3.763966 3.753775 4.307872 4.240911 2.651072 2.716530 3.082605 0.000000 4.248619 4.251210 3.168315 2.079848 3.026928 3.167565 2.158449 4.835471 5.041382 4.728226 5.058119 3.922205 3.862288 2.843322 2.256145 3.470139 2.548971 4.162267 5.287309 5.430910 5.850151 6.306102 4.622578 5.289183 6.190881 5.622586 4.457597 4.526998 4.913196 5.033732 3.419174 3.082217 3.114596 1.019985 0.000000 C8H22BN4(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 0 162.92340000000002 AuxInfo=1/0/N:6,1,4,2,3,7,32,34,5;20,24,28,19/E:(2,3)(4,5)(7,8);(1,2,3)/CRV:9.4;/rA:35nCCCCN4CBHHHHHHHHHHHNCHHHCHHHCHHHNHNH/rB:s1;;s3;s2s3;s5;s5;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s6;;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s28;s1s7;s32;s4s7;s34;/rC:1.0282,-2.2033,-.1034;1.5196,-1.2903,1.0766;1.5207,1.2894,1.0769;1.0314,2.2034,-.1031;1.8556,-.0005,.4547;3.2039,-.0011,-.125;.6242,.0003,-.7093;1.807,-2.9367,-.3733;.1595,-2.7817,.2568;.7063,-1.1185,1.7924;2.3823,-1.7144,1.6186;.7064,1.118,1.7916;2.3833,1.7122,1.6199;.1642,2.7841,.257;1.812,2.9348,-.3731;3.3275,-.8911,-.7571;3.3283,.8889,-.7571;3.9787,-.0014,.6582;-3.2524,.0005,.2311;-2.5483,-.001,1.4901;-2.8233,.8885,2.0801;-2.8243,-.8914,2.0785;-1.4401,-.0015,1.3548;-2.998,-1.2009,-.536;-3.2857,-2.0869,.0533;-3.615,-1.1976,-1.4488;-1.9347,-1.3131,-.8405;-2.9971,1.2033,-.5335;-3.6137,1.2021,-1.4466;-3.2848,2.0882,.0574;-1.9336,1.3155,-.8371;.6852,-1.3579,-1.2401;1.2461,-1.5573,-2.0683;.6864,1.3586,-1.2397;1.2471,1.5573,-2.0682; 1.0986313 0.5062474 0.4382400 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= 305 305 305 305 305 MxSgAt= 35 MxSgA2= 35. 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= 304 304 304 304 304 MxSgAt= 35 MxSgA2= 35. 1 0.7526 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 C C C C N C B H H H H H H H H H H H N C H H H C H H H C H H H N H N H 13 13 13 13 14 13 11 1 1 1 1 1 1 1 1 1 1 1 14 13 1 1 1 13 1 1 1 13 1 1 1 14 1 14 1 0.01260 0.03353 0.03206 0.01193 0.11377 0.00404 0.23275 -0.00067 0.00085 0.00077 0.00161 0.00080 0.00155 0.00085 -0.00067 -0.00034 -0.00033 0.00036 0.00237 -0.00044 0.00010 0.00003 0.00029 0.03825 -0.00019 -0.00016 -0.00107 0.00025 0.00000 0.00018 0.00033 0.05334 -0.00173 0.05363 -0.00174 14.16992 37.69497 36.03618 13.41582 36.75892 4.53826 333.85255 -2.97564 3.77741 3.44537 7.17911 3.57343 6.94089 3.80742 -3.00054 -1.52146 -1.48521 1.59746 0.76434 -0.49100 0.43940 0.13041 1.28337 43.00379 -0.84457 -0.71980 -4.79538 0.28618 0.00960 0.81656 1.46134 17.23333 -7.71659 17.32713 -7.76018 5.05618 13.45050 12.85861 4.78710 13.11650 1.61936 119.12689 -1.06178 1.34787 1.22939 2.56169 1.27509 2.47668 1.35858 -1.07067 -0.54289 -0.52996 0.57001 0.27274 -0.17520 0.15679 0.04653 0.45794 15.34482 -0.30136 -0.25684 -1.71111 0.10212 0.00342 0.29137 0.52144 6.14928 -2.75347 6.18275 -2.76902 4.72658 12.57369 12.02038 4.47504 12.26145 1.51380 111.36123 -0.99257 1.26001 1.14925 2.39469 1.19197 2.31523 1.27002 -1.00087 -0.50750 -0.49541 0.53285 0.25496 -0.16378 0.14657 0.04350 0.42809 14.34452 -0.28172 -0.24010 -1.59957 0.09546 0.00320 0.27237 0.48745 5.74842 -2.57398 5.77971 -2.58852 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 -0.003361 -0.002177 -0.002630 -0.009184 -0.027045 0.033579 0.294507 -0.000452 -0.004037 -0.003934 -0.002134 -0.002637 -0.002273 -0.003220 -0.002757 0.002381 0.000842 0.000363 0.019654 0.001725 0.000901 0.000994 0.001447 0.046759 0.002169 0.003706 0.033864 0.003916 0.002085 0.001339 0.004012 0.175950 0.011297 0.149286 0.007006 0.005717 -0.001753 -0.002295 0.010903 -0.021686 -0.018847 -0.138133 0.003131 0.010870 -0.002703 -0.000843 -0.004820 -0.001008 0.009879 0.005161 -0.002047 -0.000357 -0.004856 -0.009607 -0.001963 -0.001082 -0.000805 -0.002719 -0.021400 0.002553 -0.004115 -0.015070 -0.000711 -0.000669 -0.000514 -0.001030 -0.101595 -0.006566 -0.074680 -0.002411 -0.002355 0.003930 0.004925 -0.001719 0.048731 -0.014732 -0.156374 -0.002679 -0.006834 0.006637 0.002977 0.007457 0.003281 -0.006659 -0.002404 -0.000333 -0.000485 0.004493 -0.010047 0.000238 0.000181 -0.000189 0.001272 -0.025359 -0.004723 0.000409 -0.018793 -0.003205 -0.001416 -0.000825 -0.002982 -0.074355 -0.004730 -0.074606 -0.004595 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 -0.010196 -0.000440 0.000165 0.004345 -0.000892 0.010065 0.088353 -0.004047 -0.001658 0.001920 -0.000477 -0.001513 -0.000097 -0.003907 0.001677 -0.001482 0.002415 0.000997 0.003593 0.000439 0.000085 0.001122 0.000706 0.015960 0.004307 0.000772 0.013763 0.000482 -0.001486 -0.001015 -0.003210 0.012627 -0.002057 0.083715 0.008318 0.002436 0.003804 -0.000085 -0.000241 -0.003310 0.009713 -0.039236 0.001807 -0.000564 -0.002153 0.002230 -0.006217 0.000629 -0.001318 0.000569 0.003944 0.004705 0.001640 -0.002952 -0.001751 -0.001348 -0.001448 -0.003570 0.003465 0.000345 0.004232 0.004639 -0.000995 0.000440 -0.000870 -0.001670 0.100802 -0.017543 0.098377 -0.017582 -0.007212 -0.010094 0.010539 0.008087 -0.002098 0.001718 -0.007607 -0.003096 -0.001493 -0.011535 -0.003996 0.009357 0.004351 0.001887 0.003838 0.002595 -0.000974 0.000124 -0.000579 -0.000571 -0.000034 -0.000865 -0.000541 0.000160 -0.000223 -0.000836 0.001215 0.000341 -0.000210 0.000497 0.001290 0.008469 -0.003943 0.028960 -0.002821 0.7411 0.5982 0.3047 -0.4711 0.1401 0.8709 -0.4783 0.789 -0.3856 -0.0106 -0.0048 0.0154 -1.421 -0.649 2.069 -0.507 -0.231 0.738 -0.474 -0.216 0.69 1 C 13 -0.2594 0.7452 0.6143 0.9394 0.3423 -0.0185 0.2241 -0.5723 0.7889 -0.0099 -0.0024 0.0123 -1.331 -0.324 1.655 -0.475 -0.116 0.591 -0.444 -0.108 0.552 2 C 13 -0.0255 0.8134 -0.5811 0.9997 0.0197 -0.0163 0.0018 0.5814 0.8137 -0.0098 -0.0026 0.0125 -1.319 -0.352 1.671 -0.471 -0.126 0.596 -0.44 -0.118 0.558 3 C 13 0.9116 -0.2922 0.2891 -0.3812 -0.3379 0.8605 0.1538 0.8947 0.4194 -0.0107 -0.0048 0.0154 -1.43 -0.643 2.072 -0.51 -0.229 0.739 -0.477 -0.214 0.691 4 C 13 0.9839 0.1723 0.0475 -0.1734 0.9846 0.0212 -0.0432 -0.0291 0.9986 -0.0274 -0.0216 0.0489 -1.055 -0.832 1.887 -0.377 -0.297 0.673 -0.352 -0.278 0.63 5 N 14 -0.1855 0.9825 0.0191 -0.1795 -0.053 0.9823 0.9661 0.1788 0.1862 -0.0207 -0.0166 0.0373 -2.78 -2.228 5.007 -0.992 -0.795 1.787 -0.927 -0.743 1.67 6 C 13 0.0871 -0.0054 0.9962 -0.1908 0.9814 0.022 0.9778 0.192 -0.0844 -0.1598 -0.1555 0.3152 -27.354 -26.62 53.974 -9.761 -9.499 19.259 -9.124 -8.88 18.004 7 B 11 -0.04 0.3778 0.925 0.8609 0.4829 -0.16 -0.5072 0.79 -0.3446 -0.004 -0.0031 0.0071 -2.146 -1.631 3.777 -0.766 -0.582 1.348 -0.716 -0.544 1.26 8 H 1 0.2313 0.1016 0.9676 0.9672 0.0835 -0.24 -0.1052 0.9913 -0.0789 -0.0071 -0.004 0.0112 -3.802 -2.156 5.957 -1.357 -0.769 2.126 -1.268 -0.719 1.987 9 H 1 -0.0623 0.8316 0.5519 0.9866 -0.0321 0.1597 -0.1505 -0.5544 0.8185 -0.0105 -0.0043 0.0148 -5.603 -2.318 7.922 -1.999 -0.827 2.827 -1.869 -0.773 2.642 10 H 1 -0.5321 0.6439 0.5498 0.8075 0.5812 0.1008 0.2546 -0.4976 0.8292 -0.0039 -0.0022 0.0061 -2.06 -1.173 3.233 -0.735 -0.419 1.154 -0.687 -0.391 1.078 11 H 1 -0.2607 0.8136 -0.5197 0.9045 0.394 0.1631 -0.3375 0.4275 0.8386 -0.0103 -0.0044 0.0147 -5.502 -2.357 7.859 -1.963 -0.841 2.804 -1.835 -0.786 2.621 12 H 1 0.2613 0.8128 -0.5207 0.9635 -0.2522 0.0898 0.0583 0.5252 0.849 -0.0038 -0.0022 0.006 -2.042 -1.168 3.21 -0.729 -0.417 1.145 -0.681 -0.39 1.071 13 H 1 0.2816 -0.0417 0.9586 0.9209 0.2924 -0.2578 -0.2695 0.9554 0.1207 -0.0071 -0.0041 0.0112 -3.803 -2.183 5.986 -1.357 -0.779 2.136 -1.269 -0.728 1.997 14 H 1 0.124 -0.4017 0.9073 0.9764 -0.1135 -0.1837 0.1768 0.9087 0.3781 -0.004 -0.0031 0.0071 -2.148 -1.632 3.78 -0.766 -0.582 1.349 -0.716 -0.544 1.261 15 H 1 0.4317 0.64 -0.6357 -0.411 0.7669 0.493 0.803 0.0484 0.5941 -0.0056 4.0E-4 0.0052 -3.001 0.222 2.779 -1.071 0.079 0.992 -1.001 0.074 0.927 16 H 1 -0.6319 0.4114 0.6568 0.0947 0.8821 -0.4614 0.7692 0.2294 0.5964 -0.0056 4.0E-4 0.0052 -2.999 0.22 2.78 -1.07 0.078 0.992 -1.0 0.073 0.927 17 H 1 -0.187 0.9822 0.0194 0.923 0.1825 -0.3387 0.3362 0.0454 0.9407 -0.005 -0.0 0.0051 -2.691 -0.022 2.713 -0.96 -0.008 0.968 -0.898 -0.007 0.905 18 H 1 0.03 0.4724 0.8809 -0.1523 0.8731 -0.4631 0.9879 0.1202 -0.0981 -0.0105 -0.0099 0.0204 -0.403 -0.383 0.786 -0.144 -0.137 0.281 -0.135 -0.128 0.262 19 N 14 -0.0044 0.9722 0.2341 0.5703 -0.1898 0.7992 0.8214 0.137 -0.5536 -0.0021 -9.0E-4 0.003 -0.282 -0.118 0.4 -0.101 -0.042 0.143 -0.094 -0.039 0.133 20 C 13 -0.0879 0.9939 -0.0667 0.6029 0.1064 0.7907 0.793 0.0293 -0.6085 -0.0011 -9.0E-4 0.0019 -0.58 -0.454 1.034 -0.207 -0.162 0.369 -0.194 -0.152 0.345 21 H 1 -0.1336 0.8788 0.458 0.6362 -0.2783 0.7196 0.7598 0.3876 -0.522 -0.0014 -0.0011 0.0026 -0.761 -0.605 1.366 -0.272 -0.216 0.487 -0.254 -0.202 0.456 22 H 1 -0.1951 0.9799 -0.0404 0.6742 0.1639 0.7201 0.7123 0.1132 -0.6927 -0.0028 -0.0022 0.005 -1.514 -1.17 2.684 -0.54 -0.418 0.958 -0.505 -0.39 0.895 23 H 1 -0.1533 0.5148 0.8435 -0.1596 0.8295 -0.5353 0.9752 0.2167 0.045 -0.0259 -0.0246 0.0505 -3.474 -3.298 6.772 -1.24 -1.177 2.416 -1.159 -1.1 2.259 24 C 13 -0.1066 0.0927 0.99 0.7146 -0.6852 0.1411 0.6914 0.7224 0.0068 -0.0048 -0.0019 0.0067 -2.551 -1.01 3.561 -0.91 -0.36 1.271 -0.851 -0.337 1.188 25 H 1 -0.2671 0.8908 0.3676 -0.4955 -0.4542 0.7404 0.8265 0.0156 0.5627 -0.0047 -0.0019 0.0066 -2.503 -1.019 3.522 -0.893 -0.364 1.257 -0.835 -0.34 1.175 26 H 1 -0.0818 -0.0205 0.9964 -0.2533 0.9674 -9.0E-4 0.9639 0.2525 0.0843 -0.0192 -0.0187 0.0379 -10.244 -9.964 20.208 -3.655 -3.556 7.211 -3.417 -3.324 6.741 27 H 1 0.1429 -0.1495 0.9784 -0.0685 0.9847 0.1605 0.9874 0.0899 -0.1304 -0.0034 -7.0E-4 0.0041 -0.457 -0.092 0.549 -0.163 -0.033 0.196 -0.152 -0.031 0.183 28 C 13 -0.0632 0.141 0.988 0.4094 0.9065 -0.1032 0.9102 -0.3979 0.115 -0.0015 -0.0013 0.0028 -0.786 -0.702 1.489 -0.281 -0.251 0.531 -0.262 -0.234 0.497 29 H 1 0.1155 -0.464 0.8783 0.493 0.7943 0.3549 0.8623 -0.392 -0.3205 -0.0012 -9.0E-4 0.0021 -0.641 -0.492 1.133 -0.229 -0.176 0.404 -0.214 -0.164 0.378 30 H 1 0.0184 -0.4267 0.9042 0.4898 0.7923 0.3639 0.8716 -0.4362 -0.2236 -0.0036 -0.0024 0.006 -1.934 -1.292 3.226 -0.69 -0.461 1.151 -0.645 -0.431 1.076 31 H 1 -0.2911 -0.3808 0.8777 -0.1678 0.9235 0.345 0.9419 0.0469 0.3327 -0.1115 -0.1007 0.2122 -4.299 -3.885 8.184 -1.534 -1.386 2.92 -1.434 -1.296 2.73 32 N 14 0.4996 0.3681 0.7842 -0.2105 0.9297 -0.3024 0.8403 0.014 -0.5419 -0.0178 -0.0048 0.0226 -9.475 -2.571 12.045 -3.381 -0.917 4.298 -3.16 -0.857 4.018 33 H 1 -0.4025 0.2103 0.8909 -0.1912 0.9325 -0.3065 0.8952 0.2937 0.3351 -0.1122 -0.1014 0.2136 -4.328 -3.909 8.237 -1.544 -1.395 2.939 -1.444 -1.304 2.748 34 N 14 8.22724162e-01 1.34891686e-01 1.32065947e+00 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 6 6 6 6 7 6 5 1 1 1 1 1 1 1 1 1 1 1 7 6 1 1 1 6 1 1 1 6 1 1 1 7 1 7 1 0.015366361 -0.027874021 0.001583668 0.000992752 0.006288515 -0.001050204 0.003247916 -0.005720734 -0.001134889 0.003676416 0.031869160 0.002103213 -0.004441143 -0.000915392 0.014742511 -0.001491265 -0.000341073 0.003084790 -0.094328721 -0.019434438 0.092923277 -0.002170788 -0.005214547 0.004546481 -0.001278733 -0.002298377 0.002308718 0.000488843 -0.000322776 -0.000881958 0.000914295 -0.000958144 -0.000330044 0.000514047 0.000246411 -0.000927162 0.000570578 0.001222313 -0.000328609 -0.001571394 0.001461704 0.002347430 -0.004049112 0.003952227 0.004713060 -0.000190016 -0.000436959 -0.000186169 -0.000334756 0.000352360 -0.000167406 0.000507297 0.000105388 -0.000090492 -0.001398297 0.000526844 0.000491632 0.000597382 0.000212286 0.000260376 -0.000276883 0.000014373 0.000007857 0.000143239 -0.000051186 0.000027985 -0.000292817 -0.000135147 -0.000231139 0.000171730 -0.000507238 -0.001120374 -0.000149555 -0.000227752 -0.000059130 -0.000461734 -0.000011860 -0.000203974 0.001057245 0.000030500 0.000717337 0.001147484 -0.000083442 0.000428995 0.000025990 -0.000023255 -0.000104275 -0.000126119 -0.000057975 0.000136043 -0.000594162 0.000143107 -0.000392329 -0.011782800 0.025965410 -0.022864909 0.064081171 -0.069691633 -0.039153966 -0.000991951 -0.027928744 -0.023663527 0.032427502 0.089844094 -0.037532818 0.094328721 0.020504519 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7528 0.7530 0.7532 0.7532 0.7531 0.7532 0.7532 0.7532 0.7532 0.7532 0.7531 0.7530 0.7529 0.7529 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7529 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7529 0.7529 0.7530 0.7529 0.7530 0.7529 0.7530 0.7529 0.7530 0.7529 0.7529 0.7528 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 0.7529 open 1 1 1 -561.326883022479 -561.326884681914 -0.000001659435 -561.326884777734 -0.000000095820 -561.326884780867 -0.000000003133 -561.326884782054 -0.000000001187 -561.326884782139 -0.000000000085 -561.326884782162 -0.000000000023 -561.326884782179 -0.000000000018 -561.326884782176 0.000000000004 -561.326884782 9 0.7529 5.548168130274e+02 -3.081006044115e+03 1.074654286200e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145533968 LenY= 3145440502 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. 0.7529 (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 C C C C N C B H H H H H H H H H H H N C H H H C H H H C H H H N H N H 13 13 13 13 14 13 11 1 1 1 1 1 1 1 1 1 1 1 14 13 1 1 1 13 1 1 1 13 1 1 1 14 1 14 1 0.00717 0.03505 0.03508 0.00713 0.08604 0.00934 0.29668 -0.00030 -0.00003 0.00097 0.00171 0.00097 0.00171 -0.00003 -0.00031 -0.00003 -0.00003 0.00191 0.00840 0.02002 0.00011 0.00011 -0.00030 0.00182 0.00006 0.00024 0.00051 0.00183 0.00024 0.00006 0.00051 0.09866 0.01523 0.09873 0.01522 8.06011 39.39731 39.43301 8.01441 27.79851 10.49654 425.54417 -1.34846 -0.13885 4.35065 7.65875 4.35314 7.66326 -0.12390 -1.37184 -0.14855 -0.14899 8.55609 2.71280 22.51064 0.47611 0.48094 -1.34046 2.04530 0.26611 1.05591 2.26485 2.06281 1.05620 0.26620 2.26161 31.87654 68.08040 31.89979 68.04790 2.87605 14.05794 14.07068 2.85974 9.91920 3.74543 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-80.7918 0.0002 -0.5048 0.0017 -1.4901 0.8291 0.6609 0.0002 -0.5048 0.0017 71.6627 -0.0137 -5.8049 7.4657 -0.0025 -10.8116 7.9734 0.0042 3.5541 0.0029 -2574.3254 -971.8989 -514.3524 0.0239 33.8192 -0.0148 0.0260 -18.1325 0.0003 -542.8598 -470.5169 -246.5554 -0.0199 -13.8726 -0.0101 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -561.3268848 0.752883 0. 0.750006 3.697E-9 9.256E-6 -0.8651831,0.6084348,0.2567482,-0.1003295,-0.6792303,-0.038237 C01 [X(C8H22B1N4)] 2.1929813 0.1449697 1.023845 0.000000695 -0.000000022 0.000008571 -0.000003062 -0.000040780 -0.000005285 -0.000007756 0.000024291 0.000007747 0.000005511 0.000001472 -0.000012490 0.000013929 0.000007931 0.000001566 -0.000009013 -0.000006545 0.000000159 0.000006463 0.000013037 -0.000027027 -0.000001601 0.000002724 -0.000000481 0.000002691 -0.000000834 -0.000001456 0.000002066 0.000004102 -0.000001282 -0.000001961 0.000006279 0.000000829 -0.000006464 0.000002511 0.000015587 0.000000581 -0.000001800 -0.000003484 -0.000001048 -0.000004652 -0.000002295 -0.000002870 -0.000001809 -0.000000731 0.000003215 0.000002942 -0.000001603 0.000000888 -0.000000599 -0.000001946 0.000001831 0.000000019 0.000000250 -0.000031922 0.000012050 -0.000006029 0.000001681 -0.000023446 0.000010064 -0.000002071 0.000003407 -0.000003252 0.000003027 0.000002883 0.000000163 0.000008821 0.000006081 -0.000000864 0.000010121 -0.000014990 -0.000001376 0.000000855 0.000000641 -0.000000768 0.000000439 0.000001106 0.000001658 -0.000000641 -0.000002648 0.000003270 0.000000984 -0.000009994 0.000005685 0.000001306 0.000000301 -0.000001583 0.000009006 0.000004423 0.000001456 0.000003886 0.000019779 -0.000007754 -0.000020877 -0.000014690 0.000008445 0.000009744 0.000007298 -0.000005055 0.000002131 -0.000009780 0.000019408 -0.000000584 0.000009313 -0.000000094 162.92340000000002 AuxInfo=1/0/N:6,1,4,2,3,7,32,34,5;20,24,28,19/E:(2,3)(4,5)(7,8);(1,2,3)/CRV:9.4;/rA:35nCCCCN4CBHHHHHHHHHHHNCHHHCHHHCHHHNHNH/rB:s1;;s3;s2s3;s5;s5;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s6;;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s28;s1s7;s32;s4s7;s34;/rC:1.2151,-2.0342,-.1326;1.3359,-1.2731,1.2362;1.0098,1.2632,1.576;.6594,2.2986,.448;1.6252,.1239,.8787;3.0523,.3426,.615;.6669,.1879,-.5173;2.119,-2.6387,-.3185;.3717,-2.7421,-.0517;.3787,-1.2934,1.7717;2.1167,-1.6917,1.8941;.0954,.9056,2.0651;1.6829,1.677,2.3464;-.3295,2.7305,.6816;1.3795,3.1344,.4551;3.414,-.4223,-.0858;3.1891,1.3279,.1485;3.6449,.2946,1.5425;-3.288,-.3294,-.4614;-2.8609,-.4593,.9102;-3.3609,.2971,1.537;-3.1358,-1.4526,1.3011;-1.7574,-.3327,1.0233;-2.7324,-1.3668,-1.305;-3.0194,-2.3572,-.9152;-3.1458,-1.2807,-2.3226;-1.6239,-1.328,-1.38;-3.0369,.9966,-.9861;-3.4492,1.0784,-2.0045;-3.5488,1.7472,-.3619;-1.9568,1.256,-1.0308;1.0065,-1.0591,-1.1955;1.7451,-1.0725,-1.8989;.6632,1.6118,-.8376;1.3511,1.9897,-1.4889; Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 99 C1[X(C8H22BN4)] 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 0 162.92340000000002 AuxInfo=1/0/N:6,1,4,2,3,7,32,34,5;20,24,28,19/E:(2,3)(4,5)(7,8);(1,2,3)/CRV:9.4;/rA:35nCCCCN4CBHHHHHHHHHHHNCHHHCHHHCHHHNHNH/rB:s1;;s3;s2s3;s5;s5;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s6;;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s28;s1s7;s32;s4s7;s34;/rC:1.2151,-2.0342,-.1326;1.3359,-1.2731,1.2362;1.0098,1.2632,1.576;.6594,2.2986,.448;1.6252,.1239,.8787;3.0523,.3426,.615;.6669,.1879,-.5173;2.119,-2.6387,-.3185;.3717,-2.7421,-.0517;.3787,-1.2934,1.7717;2.1167,-1.6917,1.8941;.0954,.9056,2.0651;1.6829,1.677,2.3464;-.3295,2.7305,.6816;1.3795,3.1344,.4551;3.414,-.4223,-.0858;3.1891,1.3279,.1485;3.6449,.2946,1.5425;-3.288,-.3294,-.4614;-2.8609,-.4593,.9102;-3.3609,.2971,1.537;-3.1358,-1.4526,1.3011;-1.7574,-.3327,1.0233;-2.7324,-1.3668,-1.305;-3.0194,-2.3572,-.9152;-3.1458,-1.2807,-2.3226;-1.6239,-1.328,-1.38;-3.0369,.9966,-.9861;-3.4492,1.0784,-2.0045;-3.5488,1.7472,-.3619;-1.9568,1.256,-1.0308;1.0065,-1.0591,-1.1955;1.745,-1.0725,-1.8989;.6632,1.6118,-.8376;1.3511,1.9897,-1.4889; 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 12 12 12 12 14 12 11 1 1 1 1 1 1 1 1 1 1 1 14 12 1 1 1 12 1 1 1 12 1 1 1 14 1 14 1 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 0 0 0 0 2 0 3 1 1 1 1 1 1 1 1 1 1 1 2 0 1 1 1 0 1 1 1 0 1 1 1 2 1 2 1 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 2.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "89_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 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 10 12 12 19 19 19 20 20 20 24 24 24 28 28 28 32 34 2 8 9 32 5 10 11 4 5 12 13 14 15 34 6 7 16 17 18 32 34 23 23 31 20 24 28 21 22 23 25 26 27 29 30 31 33 35 1.5708 1.1032 1.1041 1.4575 1.4707 1.097 1.1035 1.5707 1.4707 1.097 1.1035 1.1041 1.1032 1.4576 1.4677 1.6945 1.0987 1.0987 1.1017 1.4595 1.4595 2.4589 2.46 3.7308 1.4424 1.4479 1.448 1.1023 1.1023 1.1164 1.1023 1.1018 1.1117 1.1017 1.1023 1.1117 1.02 1.02 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 8 8 9 1 1 1 5 5 10 4 4 4 5 5 12 3 3 3 14 14 15 2 2 2 3 3 6 5 5 5 16 16 17 5 5 32 2 3 3 23 20 20 24 19 19 19 21 21 22 10 10 12 19 19 19 25 25 26 19 19 19 29 29 30 12 1 7 4 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 10 12 12 12 19 19 19 20 20 20 20 20 20 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 31 32 32 34 34 8 9 32 9 32 32 5 10 11 10 11 11 5 12 13 12 13 13 14 15 34 15 34 34 3 6 7 6 7 7 16 17 18 17 18 18 32 34 34 23 23 31 31 24 28 28 21 22 23 22 23 23 12 20 20 25 26 27 26 27 27 29 30 31 30 31 31 28 7 33 7 35 110.4434 107.7968 108.8021 106.6797 111.1572 111.9037 105.282 110.4421 112.9621 107.9299 111.4759 108.6226 105.2799 110.437 112.9657 107.9164 111.4839 108.6305 107.8015 110.4406 108.7968 106.6743 111.9141 111.1558 122.5657 112.1186 97.1748 112.1228 97.1645 113.3436 109.3255 109.331 111.4266 108.2101 109.2434 109.244 102.6501 102.6535 137.0696 127.0312 127.0947 93.3192 44.0727 112.0745 112.0693 112.238 110.1568 110.1532 112.2589 107.6735 108.2299 108.2294 54.086 147.6874 147.6131 109.7419 109.7604 113.3856 107.4014 108.3551 108.0059 109.7597 109.7417 113.3749 107.4018 108.0084 108.3643 118.632 105.4283 120.0117 105.4376 119.9921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 A75 A76 1 4 1 4 32 34 32 34 33 35 33 35 7 7 7 7 -1 -1 -2 -2 225.44 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 225.4297 128.8397 231.1702 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 8 8 8 9 9 9 32 32 32 2 8 9 1 1 1 10 10 10 11 11 11 1 5 11 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 4 4 5 5 13 13 3 14 15 2 2 2 3 3 3 7 7 7 2 2 3 3 6 6 5 5 34 34 5 5 32 32 2 2 3 3 31 31 3 23 24 24 24 28 28 28 20 20 20 28 28 28 20 20 20 24 24 24 19 19 21 21 22 22 19 29 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 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 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 10 10 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 28 28 28 2 2 2 2 2 2 2 2 2 32 32 32 5 5 5 5 5 5 5 5 5 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 34 34 34 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 32 32 32 32 34 34 34 34 23 23 23 23 23 23 31 31 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 23 23 23 23 23 23 31 31 31 5 10 11 5 10 11 5 10 11 7 7 7 3 6 7 3 6 7 3 6 7 23 23 23 14 15 34 14 15 34 14 15 34 2 6 7 2 6 7 2 6 7 23 31 23 31 23 31 7 7 7 16 17 18 16 17 18 16 17 18 32 34 32 34 32 34 1 33 1 33 4 35 4 35 12 20 10 20 10 20 28 28 21 22 23 21 22 23 25 26 27 25 26 27 29 30 31 29 30 31 10 12 10 12 10 12 12 12 12 104.4924 -139.2486 -17.3751 -139.3165 -23.0576 98.816 -17.771 98.4879 -139.6386 -13.6534 -135.4838 105.3516 139.0946 -83.0093 35.8238 21.1282 159.0243 -82.1426 -98.0793 39.8169 158.65 -61.8359 52.762 173.7655 139.4164 -104.3978 17.8587 23.177 139.3628 -98.3807 -98.7056 17.4802 139.7368 -139.1516 82.9538 -35.8753 -21.1987 -159.0933 82.0776 98.0147 -39.8799 -158.7091 61.9961 31.1322 -52.589 -83.4529 -173.5989 155.5372 13.5701 -105.4436 135.3926 49.6428 167.9353 -71.2087 -167.9443 -49.6518 71.2042 -59.1558 59.1367 179.9926 -45.366 169.6026 -169.6024 45.3663 72.5163 -72.5151 35.5449 -93.2948 160.3573 31.5176 -35.4953 93.3344 -160.3067 -31.4769 -80.5167 135.8257 80.4388 -135.8174 127.8548 -88.4014 -179.0929 36.942 -175.7113 -57.0776 63.604 57.0526 175.6863 -63.6321 57.6296 175.4398 -63.6829 -175.2249 -57.4147 63.4626 -175.475 -57.6648 63.6521 57.3767 175.1869 -63.4962 -121.9392 121.7041 116.2701 -0.0866 -0.1533 -116.51 -53.3044 -175.1601 68.7828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00038 0.00070 0.00117 0.00125 0.00189 0.00252 0.00267 0.00315 0.00534 0.00677 0.00785 0.00879 0.01097 0.01222 0.01398 0.01503 0.01911 0.02823 0.02952 0.03158 0.03292 0.03415 0.03754 0.03884 0.03937 0.04473 0.04739 0.04745 0.04783 0.05055 0.05062 0.05362 0.05613 0.05885 0.06123 0.06293 0.06429 0.06664 0.06793 0.07585 0.08352 0.08431 0.08626 0.09034 0.09346 0.09653 0.09876 0.10267 0.10447 0.10977 0.11142 0.12269 0.12437 0.13020 0.13152 0.14012 0.15681 0.16996 0.17376 0.17917 0.18626 0.18983 0.19116 0.21071 0.22309 0.22841 0.24319 0.24975 0.28184 0.30583 0.30640 0.31023 0.31082 0.31627 0.31921 0.32618 0.33022 0.33059 0.33098 0.33303 0.33388 0.33434 0.33556 0.33689 0.33817 0.33910 0.34002 0.34312 0.34861 0.34913 0.35519 0.35565 0.35769 0.36004 0.36137 0.38965 0.43535 0.43939 Angle between quadratic step and forces= 81.38 degrees. 1 2 0.00093754 0.00000055 0.00000045 0.00000015 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 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 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 2.96845 2.08474 2.08638 2.75436 2.77927 2.07298 2.08533 2.96823 2.77926 2.07294 2.08534 2.08639 2.08475 2.75446 2.77346 3.20220 2.07622 2.07621 2.08190 2.75800 2.75809 4.64670 4.64870 7.05019 2.72579 2.73621 2.73624 2.08302 2.08305 2.10973 2.08311 2.08201 2.10079 2.08199 2.08311 2.10076 1.92748 1.92749 1.92760 1.88141 1.89896 1.86191 1.94006 1.95309 1.83752 1.92758 1.97156 1.88373 1.94562 1.89582 1.83748 1.92749 1.97162 1.88350 1.94576 1.89596 1.88149 1.92755 1.89886 1.86182 1.95327 1.94004 2.13918 1.95684 1.69602 1.95691 1.69584 1.97822 1.90809 1.90819 1.94476 1.88862 1.90666 1.90667 1.79158 1.79164 2.39232 2.21711 2.21822 1.62873 0.76921 1.95607 1.95598 1.95892 1.92260 1.92254 1.95929 1.87926 1.88897 1.88896 0.94398 2.57763 2.57633 1.91536 1.91568 1.97895 1.87451 1.89115 1.88506 1.91567 1.91535 1.97877 1.87452 1.88510 1.89131 2.07052 1.84007 2.09460 1.84023 2.09426 3.93467 3.93449 2.24868 4.03468 1.82374 -2.43035 -0.30325 -2.43153 -0.40243 1.72466 -0.31016 1.71894 -2.43715 -0.23830 -2.36464 1.83873 2.42766 -1.44879 0.62524 0.36876 2.77550 -1.43366 -1.71181 0.69494 2.76896 -1.07924 0.92087 3.03278 2.43328 -1.82209 0.31169 0.40451 2.43234 -1.71707 -1.72274 0.30509 2.43887 -2.42865 1.44782 -0.62614 -0.36999 -2.77670 1.43252 1.71068 -0.69604 -2.77000 1.08204 0.54336 -0.91785 -1.45653 -3.02987 2.71464 0.23684 -1.84034 2.36305 0.86643 2.93102 -1.24283 -2.93118 -0.86659 1.24275 -1.03246 1.03213 3.14146 -0.79179 2.96012 -2.96012 0.79179 1.26565 -1.26563 0.62038 -1.62830 2.79876 0.55009 -0.61951 1.62899 -2.79788 -0.54938 -1.40528 2.37061 1.40392 -2.37046 2.23149 -1.54290 -3.12576 0.64476 -3.06674 -0.99619 1.11010 0.99576 3.06630 -1.11059 1.00583 3.06200 -1.11148 -3.05825 -1.00208 1.10763 -3.06262 -1.00644 1.11094 1.00141 3.05759 -1.10822 -2.12824 2.12414 2.02930 -0.00151 -0.00268 -2.03348 -0.93034 -3.05712 1.20049 -0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00001 -0.00000 0.00003 0.00009 -0.00001 -0.00001 0.00012 0.00009 0.00003 -0.00001 -0.00001 -0.00002 -0.00007 -0.00002 0.00008 0.00000 0.00001 0.00001 0.00002 -0.00007 -0.00047 -0.00276 0.00272 0.00005 0.00006 0.00003 0.00001 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00003 0.00002 -0.00002 0.00004 0.00000 -0.00003 -0.00003 0.00004 -0.00000 0.00002 0.00005 -0.00008 -0.00001 0.00003 0.00004 0.00011 -0.00001 0.00015 -0.00016 -0.00011 -0.00005 0.00003 0.00010 0.00006 -0.00015 -0.00000 0.00004 0.00001 -0.00004 -0.00006 0.00014 -0.00009 0.00006 -0.00003 0.00003 -0.00004 -0.00001 -0.00002 0.00003 -0.00003 0.00015 0.00012 -0.00099 -0.00117 -0.00044 -0.00012 -0.00001 -0.00000 -0.00004 0.00002 -0.00005 0.00003 0.00002 0.00002 0.00041 -0.00113 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00016 0.00001 -0.00005 -0.00013 -0.00114 0.00009 -0.00018 -0.00008 0.00016 -0.00009 0.00008 -0.00013 -0.00003 -0.00049 -0.00058 -0.00050 -0.00052 -0.00061 -0.00053 -0.00045 -0.00054 -0.00046 0.00049 0.00054 0.00057 0.00035 0.00031 0.00019 0.00037 0.00033 0.00021 0.00039 0.00036 0.00024 -0.00161 -0.00165 -0.00170 -0.00127 -0.00120 -0.00112 -0.00152 -0.00145 -0.00137 -0.00144 -0.00138 -0.00129 0.00066 0.00067 0.00072 0.00088 0.00089 0.00094 0.00075 0.00075 0.00080 -0.00136 -0.00014 -0.00155 -0.00032 -0.00138 -0.00016 0.00100 0.00108 0.00110 0.00012 0.00009 0.00007 0.00013 0.00010 0.00008 0.00022 0.00019 0.00017 0.00013 -0.00006 0.00006 -0.00012 0.00008 -0.00010 -0.00036 -0.00023 -0.00022 -0.00009 -0.00053 -0.00049 -0.00069 -0.00065 0.00064 0.00099 0.00082 -0.00084 -0.00083 -0.00250 0.00056 -0.00005 0.00013 0.00016 0.00017 0.00025 0.00028 0.00028 0.00036 0.00037 0.00036 0.00024 0.00025 0.00024 0.00035 0.00035 0.00030 0.00052 0.00053 0.00047 0.00105 0.00262 0.00112 0.00269 0.00106 0.00263 0.00023 0.00016 0.00025 -0.00011 -0.00001 -0.00000 0.00003 0.00009 -0.00001 -0.00001 0.00012 0.00009 0.00003 -0.00001 -0.00001 -0.00002 -0.00007 -0.00002 0.00008 0.00000 0.00001 0.00001 0.00002 -0.00007 -0.00047 -0.00276 0.00272 0.00005 0.00006 0.00003 0.00001 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00003 0.00002 -0.00002 0.00004 0.00000 -0.00003 -0.00003 0.00004 -0.00000 0.00002 0.00005 -0.00008 -0.00001 0.00003 0.00004 0.00011 -0.00001 0.00015 -0.00016 -0.00011 -0.00005 0.00003 0.00010 0.00006 -0.00015 -0.00000 0.00004 0.00001 -0.00004 -0.00006 0.00014 -0.00009 0.00006 -0.00003 0.00003 -0.00004 -0.00001 -0.00002 0.00003 -0.00003 0.00015 0.00012 -0.00099 -0.00117 -0.00044 -0.00012 -0.00001 -0.00000 -0.00004 0.00002 -0.00005 0.00003 0.00002 0.00002 0.00041 -0.00113 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00016 0.00001 -0.00005 -0.00013 -0.00114 0.00009 -0.00018 -0.00008 0.00016 -0.00009 0.00008 -0.00013 -0.00003 -0.00049 -0.00058 -0.00050 -0.00052 -0.00061 -0.00053 -0.00045 -0.00054 -0.00046 0.00049 0.00054 0.00057 0.00035 0.00031 0.00019 0.00037 0.00033 0.00021 0.00039 0.00036 0.00024 -0.00161 -0.00165 -0.00170 -0.00127 -0.00120 -0.00112 -0.00152 -0.00145 -0.00137 -0.00144 -0.00138 -0.00129 0.00066 0.00067 0.00072 0.00088 0.00089 0.00094 0.00075 0.00075 0.00080 -0.00136 -0.00014 -0.00155 -0.00032 -0.00138 -0.00016 0.00100 0.00108 0.00110 0.00012 0.00009 0.00007 0.00013 0.00010 0.00008 0.00022 0.00019 0.00017 0.00013 -0.00006 0.00006 -0.00012 0.00008 -0.00010 -0.00036 -0.00023 -0.00022 -0.00009 -0.00053 -0.00049 -0.00069 -0.00065 0.00064 0.00099 0.00082 -0.00084 -0.00083 -0.00250 0.00056 -0.00005 0.00013 0.00016 0.00017 0.00025 0.00028 0.00028 0.00036 0.00037 0.00036 0.00024 0.00025 0.00024 0.00035 0.00035 0.00030 0.00052 0.00053 0.00047 0.00105 0.00262 0.00112 0.00269 0.00106 0.00263 0.00023 0.00016 0.00025 2.96835 2.08473 2.08638 2.75438 2.77936 2.07297 2.08532 2.96835 2.77936 2.07297 2.08532 2.08638 2.08473 2.75439 2.77344 3.20228 2.07622 2.07622 2.08191 2.75802 2.75802 4.64623 4.64594 7.05291 2.72585 2.73627 2.73627 2.08303 2.08303 2.10975 2.08311 2.08200 2.10079 2.08200 2.08311 2.10078 1.92751 1.92751 1.92758 1.88145 1.89896 1.86188 1.94003 1.95313 1.83752 1.92760 1.97161 1.88365 1.94561 1.89585 1.83752 1.92760 1.97161 1.88365 1.94560 1.89585 1.88144 1.92758 1.89896 1.86188 1.95312 1.94003 2.13922 1.95685 1.69598 1.95685 1.69598 1.97813 1.90815 1.90815 1.94479 1.88858 1.90665 1.90665 1.79162 1.79161 2.39246 2.21723 2.21723 1.62756 0.76877 1.95595 1.95596 1.95892 1.92256 1.92256 1.95924 1.87929 1.88899 1.88898 0.94439 2.57650 2.57633 1.91536 1.91567 1.97893 1.87452 1.89117 1.88507 1.91566 1.91536 1.97893 1.87452 1.88506 1.89118 2.06938 1.84016 2.09442 1.84016 2.09442 3.93458 3.93457 2.24854 4.03465 1.82325 -2.43093 -0.30375 -2.43205 -0.40304 1.72413 -0.31061 1.71840 -2.43761 -0.23780 -2.36410 1.83930 2.42801 -1.44847 0.62543 0.36912 2.77583 -1.43345 -1.71141 0.69530 2.76920 -1.08085 0.91922 3.03108 2.43201 -1.82329 0.31058 0.40300 2.43089 -1.71843 -1.72418 0.30371 2.43758 -2.42799 1.44849 -0.62542 -0.36911 -2.77581 1.43346 1.71142 -0.69528 -2.76919 1.08067 0.54322 -0.91940 -1.45685 -3.03125 2.71448 0.23784 -1.83926 2.36415 0.86655 2.93112 -1.24276 -2.93105 -0.86649 1.24282 -1.03224 1.03232 -3.14156 -0.79166 2.96007 -2.96006 0.79167 1.26573 -1.26573 0.62001 -1.62853 2.79854 0.55000 -0.62004 1.62850 -2.79857 -0.55003 -1.40464 2.37160 1.40475 -2.37130 2.23065 -1.54539 -3.12520 0.64470 -3.06661 -0.99603 1.11026 0.99600 3.06658 -1.11031 1.00619 3.06238 -1.11112 -3.05801 -1.00182 1.10787 -3.06227 -1.00609 1.11124 1.00194 3.05812 -1.10774 -2.12719 2.12676 2.03041 0.00118 -0.00162 -2.03086 -0.93010 -3.05696 1.20074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.004934 0.000938 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.075428e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 305 A 292 A 292 479 305 52 51 890.2382344287 35 35 35 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 -0.0301743231 0.000000 1.570838 0.000000 3.719483 2.579656 0.000000 4.406771 3.719684 1.570720 0.000000 2.418348 1.470726 1.470721 2.418214 0.000000 3.095798 2.437725 2.437781 3.095104 1.467651 0.000000 2.320845 2.378445 2.378255 2.321068 1.694530 2.645058 0.000000 1.103197 2.212497 4.477061 5.205274 3.051028 3.260465 3.183941 0.000000 1.104066 2.178681 4.370286 5.073628 3.263598 4.140802 2.981412 1.770647 0.000000 2.207838 1.096972 2.640575 3.838395 2.087996 3.341028 2.741690 3.034350 2.328902 0.000000 2.244498 1.103510 3.171459 4.487526 2.137552 2.578812 3.383800 2.406730 2.816885 1.787233 0.000000 3.837429 2.640540 1.096952 2.207653 2.087804 3.341112 2.740599 4.726320 4.226443 2.236430 3.295575 0.000000 4.487471 3.171111 1.103512 2.244439 2.137649 2.579409 3.383879 5.090841 5.196051 3.294587 3.426546 1.787306 0.000000 5.074553 4.371464 2.178643 1.104070 3.264049 4.140371 2.982481 5.985238 5.565850 4.228613 5.197114 2.329154 2.816171 0.000000 5.204550 4.476400 2.212362 1.103203 3.050106 3.258514 3.183622 5.871431 5.983822 4.726542 5.089809 3.034625 2.406869 1.770593 0.000000 2.726889 2.605783 3.373827 3.908456 2.104369 1.098686 2.846917 2.577484 3.826051 3.663607 2.686041 4.171671 3.649553 4.954032 4.133023 0.000000 3.908954 3.373816 2.606011 2.726040 2.104434 1.098680 2.846836 4.134834 4.954115 4.171815 3.649058 3.663721 2.687202 3.825153 2.575299 1.780072 0.000000 3.759482 2.807686 2.807715 3.758622 2.132854 1.101694 3.622570 3.794171 4.741065 3.639005 2.530774 3.639466 2.531173 4.740314 3.792003 1.794074 1.794076 0.000000 4.826185 5.015278 5.015819 4.828617 5.112814 6.466035 3.988965 5.881234 4.402501 4.400100 6.051049 4.399513 6.051365 4.407045 5.884126 6.713129 6.713506 7.243650 0.000000 4.492319 4.287376 4.288661 4.495812 4.523947 5.974615 3.860308 5.573020 4.072544 3.454405 5.221420 3.454894 5.222311 4.078607 5.576968 6.353531 6.354253 6.579812 1.442427 0.000000 5.400150 4.961423 4.476345 4.621105 5.032326 6.479269 4.522744 6.487730 5.068773 4.070537 5.838382 3.548927 5.291403 3.980239 5.629538 7.003551 6.774400 7.005814 2.095570 1.102289 0.000000 4.617751 4.475798 4.963620 5.404018 5.033003 6.479700 4.523121 5.625202 3.974300 3.549485 5.291281 4.072527 5.840154 5.075202 6.491879 6.773849 7.004593 7.006409 2.095536 1.102302 1.779852 0.000000 3.614866 3.240164 3.241902 3.618811 3.416389 4.874062 2.919263 4.705862 3.390320 2.458928 4.196956 2.459985 4.198246 3.396852 4.709953 5.289802 5.290658 5.463409 2.132365 1.116422 1.797607 1.797612 0.000000 4.171593 4.797644 5.405639 5.292709 5.096975 6.330173 3.820012 5.111437 3.618979 4.376097 5.818357 4.951505 6.487817 5.148616 6.345550 6.336890 6.666175 7.179030 1.447941 2.397276 3.352654 2.638485 2.727793 0.000000 4.318317 4.977256 5.962232 6.088434 5.562971 6.818859 4.497198 5.180659 3.520414 4.460802 5.891957 5.406473 7.001761 5.972438 7.168380 6.769108 7.297765 7.581975 2.095224 2.637993 3.629728 2.396585 3.073952 1.102337 0.000000 4.937727 5.722844 6.240157 5.913351 5.914705 7.048501 4.466809 5.794735 4.434524 5.402368 6.756000 5.876814 7.339177 5.748608 6.905558 6.983617 7.283004 7.970863 2.095010 3.347610 4.175141 3.627733 3.744497 1.101751 1.776353 0.000000 3.180331 3.950705 4.731669 4.659151 4.215020 5.351446 2.879200 4.105372 2.783202 3.734283 4.984399 4.451239 5.818141 4.732550 5.683377 5.279720 5.705701 6.239744 2.147137 2.744017 3.763878 3.080516 2.604695 1.111692 1.795220 1.790789 0.000000 5.290867 5.404760 4.796992 4.173084 5.096483 6.330025 3.819902 6.343807 5.144795 4.951341 6.487075 4.373723 5.817616 3.621835 5.113835 6.666116 6.337163 7.178658 1.447958 2.397217 2.638258 3.352588 2.727935 2.404168 3.354556 2.642718 2.748688 0.000000 5.911686 6.239328 5.721623 4.938080 5.913855 7.047888 4.466203 6.903937 5.745316 5.876920 7.338416 5.399627 6.754767 4.435907 5.795915 7.282621 6.983157 7.970086 2.095011 3.347578 3.627753 4.175105 3.744449 2.642416 3.629683 2.399714 3.084244 1.101743 0.000000 6.086542 5.961239 4.976999 4.320783 5.562780 6.819208 4.497528 7.166702 5.968231 5.405790 7.000969 4.458570 5.891542 3.524176 5.184561 7.298156 6.770189 7.581983 2.095235 2.638184 2.396617 3.629714 3.074634 3.354526 4.175167 3.629690 3.768084 1.102334 1.776348 0.000000 4.657587 4.730486 3.949188 3.180969 4.214094 5.351068 2.878944 5.682256 4.729175 4.450596 5.817008 3.730801 4.982942 2.784701 4.106926 5.705684 5.279776 6.239022 2.147010 2.743536 3.079659 3.763552 2.604383 2.748789 3.767971 3.085019 2.628653 1.111674 1.790796 1.795306 0.000000 1.457543 2.463295 3.615855 3.754445 2.466719 3.070558 1.459472 2.121836 2.131673 3.041951 3.343504 3.914289 4.526444 4.434981 4.522034 2.726369 3.502557 4.036181 4.417425 4.444107 5.327236 4.852471 3.618038 3.753080 4.239308 4.308222 2.650501 4.540700 5.007598 5.414821 3.763977 0.000000 2.079821 3.168034 4.251005 4.248681 3.026669 3.167216 2.158604 2.256170 2.843546 3.922842 3.861152 4.727305 5.058241 5.042365 4.834561 2.548586 3.469739 4.161924 5.286767 5.429672 6.304866 5.848671 4.621045 4.526215 5.031739 4.913595 3.418226 5.289697 5.622962 6.191749 4.458612 1.019980 0.000000 3.754386 3.616072 2.463157 1.457595 2.466812 3.070635 1.459520 4.522784 4.433886 3.915279 4.526430 3.040879 3.343891 2.131849 2.121870 3.502806 2.726395 4.036176 4.418307 4.445592 4.853869 5.328894 3.619854 4.540976 5.414859 5.008022 3.763966 3.753775 4.307872 4.240911 2.651072 2.716530 3.082605 0.000000 4.248619 4.251210 3.168315 2.079848 3.026928 3.167565 2.158449 4.835471 5.041382 4.728226 5.058119 3.922205 3.862288 2.843322 2.256145 3.470139 2.548971 4.162267 5.287309 5.430910 5.850151 6.306102 4.622578 5.289183 6.190881 5.622586 4.457597 4.526998 4.913196 5.033732 3.419174 3.082217 3.114596 1.019985 0.000000 C8H22BN4(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 0 162.92340000000002 AuxInfo=1/0/N:6,1,4,2,3,7,32,34,5;20,24,28,19/E:(2,3)(4,5)(7,8);(1,2,3)/CRV:9.4;/rA:35nCCCCN4CBHHHHHHHHHHHNCHHHCHHHCHHHNHNH/rB:s1;;s3;s2s3;s5;s5;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s6;;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s28;s1s7;s32;s4s7;s34;/rC:1.0282,-2.2033,-.1034;1.5196,-1.2903,1.0766;1.5207,1.2894,1.0769;1.0314,2.2034,-.1031;1.8556,-.0005,.4547;3.2039,-.0011,-.125;.6242,.0003,-.7093;1.807,-2.9367,-.3733;.1595,-2.7817,.2568;.7063,-1.1185,1.7924;2.3823,-1.7144,1.6186;.7064,1.118,1.7916;2.3833,1.7122,1.6199;.1642,2.7841,.257;1.812,2.9348,-.3731;3.3275,-.8911,-.7571;3.3283,.8889,-.7571;3.9787,-.0014,.6582;-3.2524,.0005,.2311;-2.5483,-.001,1.4901;-2.8233,.8885,2.0801;-2.8243,-.8914,2.0785;-1.4401,-.0015,1.3548;-2.998,-1.2009,-.536;-3.2857,-2.0869,.0533;-3.615,-1.1976,-1.4488;-1.9347,-1.3131,-.8405;-2.9971,1.2033,-.5335;-3.6137,1.2021,-1.4466;-3.2848,2.0882,.0574;-1.9336,1.3155,-.8371;.6852,-1.3579,-1.2401;1.2461,-1.5573,-2.0683;.6864,1.3586,-1.2397;1.2471,1.5573,-2.0682; 1.0986313 0.5062474 0.4382400 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= 304 304 304 304 304 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -561.326884782186 -561.326884782 1 0.7529 5.548168134473e+02 -3.081006041996e+03 1.074654283661e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145533968 LenY= 3145440502 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. 0.7529 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10529 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.48D-14 1.00D-09 XBig12= 1.05D+02 3.45D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.48D-14 1.00D-09 XBig12= 8.30D+00 6.58D-01. 105 vectors produced by pass 2 Test12= 2.48D-14 1.00D-09 XBig12= 3.05D-01 9.36D-02. 105 vectors produced by pass 3 Test12= 2.48D-14 1.00D-09 XBig12= 4.42D-03 9.12D-03. 105 vectors produced by pass 4 Test12= 2.48D-14 1.00D-09 XBig12= 3.23D-05 7.21D-04. 105 vectors produced by pass 5 Test12= 2.48D-14 1.00D-09 XBig12= 3.28D-07 5.70D-05. 105 vectors produced by pass 6 Test12= 2.48D-14 1.00D-09 XBig12= 3.18D-09 5.28D-06. 46 vectors produced by pass 7 Test12= 2.48D-14 1.00D-09 XBig12= 2.53D-11 5.03D-07. 4 vectors produced by pass 8 Test12= 2.48D-14 1.00D-09 XBig12= 1.89D-13 4.25D-08. 3 vectors produced by pass 9 Test12= 2.48D-14 1.00D-09 XBig12= 1.65D-15 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 788 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.077 -0.000 136.702 -1.881 0.005 119.550 137.345 -0.002 140.934 -2.764 0.003 135.177 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 C C C C N C B H H H H H H H H H H H N C H H H C H H H C H H H N H N H 13 13 13 13 14 13 11 1 1 1 1 1 1 1 1 1 1 1 14 13 1 1 1 13 1 1 1 13 1 1 1 14 1 14 1 0.00717 0.03505 0.03508 0.00713 0.08604 0.00934 0.29668 -0.00030 -0.00003 0.00097 0.00171 0.00097 0.00171 -0.00003 -0.00031 -0.00003 -0.00003 0.00191 0.00840 0.02002 0.00011 0.00011 -0.00030 0.00182 0.00006 0.00024 0.00051 0.00183 0.00024 0.00006 0.00051 0.09866 0.01523 0.09873 0.01522 8.06010 39.39729 39.43299 8.01443 27.79850 10.49654 425.54422 -1.34846 -0.13886 4.35065 7.65875 4.35315 7.66326 -0.12391 -1.37185 -0.14855 -0.14899 8.55609 2.71280 22.51063 0.47612 0.48094 -1.34045 2.04530 0.26611 1.05590 2.26485 2.06282 1.05620 0.26619 2.26160 31.87656 68.08039 31.89979 68.04792 2.87604 14.05793 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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) 0 2-A -561.3268848 0.752883 0. 0.750006 8.266E-10 9.256E-6 0.3185093 0.3345575 -560.9923272 -560.9913831 -561.0536252 -0.8651819,0.6084343,0.2567476,-0.1003295,-0.6792303,-0.038237 C01 [X(C8H22B1N4)] 2.1929814 0.1449696 1.023845 0.3029627 -0.0462389 0.0279469 -0.0423955 0.4618798 -0.0731524 0.035111 -0.1985522 0.3505986 0.199256 0.0040281 0.0905526 -0.0390076 0.4037401 -0.1301067 0.1445198 -0.0766928 0.1258724 0.2091928 -0.0637986 0.0373992 -0.0378481 0.3157017 0.2013565 0.1124612 0.1644032 0.2044244 0.2912965 0.0060641 0.0128702 0.0046146 0.3951805 0.089913 -0.0125324 0.2133724 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28-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 99 C1[X(C8H22BN4)] 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 0 162.92340000000002 AuxInfo=1/0/N:6,1,4,2,3,7,32,34,5;20,24,28,19/E:(2,3)(4,5)(7,8);(1,2,3)/CRV:9.4;/rA:35nCCCCN4CBHHHHHHHHHHHNCHHHCHHHCHHHNHNH/rB:s1;;s3;s2s3;s5;s5;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s6;;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s28;s1s7;s32;s4s7;s34;/rC:1.2151,-2.0342,-.1326;1.3359,-1.2731,1.2362;1.0098,1.2632,1.576;.6594,2.2986,.448;1.6252,.1239,.8787;3.0523,.3426,.615;.6669,.1879,-.5173;2.119,-2.6387,-.3185;.3717,-2.7421,-.0517;.3787,-1.2934,1.7717;2.1167,-1.6917,1.8941;.0954,.9056,2.0651;1.6829,1.677,2.3464;-.3295,2.7305,.6816;1.3795,3.1344,.4551;3.414,-.4223,-.0858;3.1891,1.3279,.1485;3.6449,.2946,1.5425;-3.288,-.3294,-.4614;-2.8609,-.4593,.9102;-3.3609,.2971,1.537;-3.1358,-1.4526,1.3011;-1.7574,-.3327,1.0233;-2.7324,-1.3668,-1.305;-3.0194,-2.3572,-.9152;-3.1458,-1.2807,-2.3226;-1.6239,-1.328,-1.38;-3.0369,.9966,-.9861;-3.4492,1.0784,-2.0045;-3.5488,1.7472,-.3619;-1.9568,1.256,-1.0308;1.0065,-1.0591,-1.1955;1.745,-1.0725,-1.8989;.6632,1.6118,-.8376;1.3511,1.9897,-1.4889; chk=89_a_TMA.chk Mem=24000MB 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 12 12 12 12 14 12 11 1 1 1 1 1 1 1 1 1 1 1 14 12 1 1 1 12 1 1 1 12 1 1 1 14 1 14 1 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 0 0 0 0 2 0 3 1 1 1 1 1 1 1 1 1 1 1 2 0 1 1 1 0 1 1 1 0 1 1 1 2 1 2 1 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 2.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "89_a_TMA.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 798 A 711 A 711 1037 798 52 51 890.2382344287 35 35 35 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 -0.0301743231 0.000000 1.570838 0.000000 3.719483 2.579656 0.000000 4.406771 3.719684 1.570720 0.000000 2.418348 1.470726 1.470721 2.418214 0.000000 3.095798 2.437725 2.437781 3.095104 1.467651 0.000000 2.320845 2.378445 2.378255 2.321068 1.694530 2.645058 0.000000 1.103197 2.212497 4.477061 5.205274 3.051028 3.260465 3.183941 0.000000 1.104066 2.178681 4.370286 5.073628 3.263598 4.140802 2.981412 1.770647 0.000000 2.207838 1.096972 2.640575 3.838395 2.087996 3.341028 2.741690 3.034350 2.328902 0.000000 2.244498 1.103510 3.171459 4.487526 2.137552 2.578812 3.383800 2.406730 2.816885 1.787233 0.000000 3.837429 2.640540 1.096952 2.207653 2.087804 3.341112 2.740599 4.726320 4.226443 2.236430 3.295575 0.000000 4.487471 3.171111 1.103512 2.244439 2.137649 2.579409 3.383879 5.090841 5.196051 3.294587 3.426546 1.787306 0.000000 5.074553 4.371464 2.178643 1.104070 3.264049 4.140371 2.982481 5.985238 5.565850 4.228613 5.197114 2.329154 2.816171 0.000000 5.204550 4.476400 2.212362 1.103203 3.050106 3.258514 3.183622 5.871431 5.983822 4.726542 5.089809 3.034625 2.406869 1.770593 0.000000 2.726889 2.605783 3.373827 3.908456 2.104369 1.098686 2.846917 2.577484 3.826051 3.663607 2.686041 4.171671 3.649553 4.954032 4.133023 0.000000 3.908954 3.373816 2.606011 2.726040 2.104434 1.098680 2.846836 4.134834 4.954115 4.171815 3.649058 3.663721 2.687202 3.825153 2.575299 1.780072 0.000000 3.759482 2.807686 2.807715 3.758622 2.132854 1.101694 3.622570 3.794171 4.741065 3.639005 2.530774 3.639466 2.531173 4.740314 3.792003 1.794074 1.794076 0.000000 4.826185 5.015278 5.015819 4.828617 5.112814 6.466035 3.988965 5.881234 4.402501 4.400100 6.051049 4.399513 6.051365 4.407045 5.884126 6.713129 6.713506 7.243650 0.000000 4.492319 4.287376 4.288661 4.495812 4.523947 5.974615 3.860308 5.573020 4.072544 3.454405 5.221420 3.454894 5.222311 4.078607 5.576968 6.353531 6.354253 6.579812 1.442427 0.000000 5.400150 4.961423 4.476345 4.621105 5.032326 6.479269 4.522744 6.487730 5.068773 4.070537 5.838382 3.548927 5.291403 3.980239 5.629538 7.003551 6.774400 7.005814 2.095570 1.102289 0.000000 4.617751 4.475798 4.963620 5.404018 5.033003 6.479700 4.523121 5.625202 3.974300 3.549485 5.291281 4.072527 5.840154 5.075202 6.491879 6.773849 7.004593 7.006409 2.095536 1.102302 1.779852 0.000000 3.614866 3.240164 3.241902 3.618811 3.416389 4.874062 2.919263 4.705862 3.390320 2.458928 4.196956 2.459985 4.198246 3.396852 4.709953 5.289802 5.290658 5.463409 2.132365 1.116422 1.797607 1.797612 0.000000 4.171593 4.797644 5.405639 5.292709 5.096975 6.330173 3.820012 5.111437 3.618979 4.376097 5.818357 4.951505 6.487817 5.148616 6.345550 6.336890 6.666175 7.179030 1.447941 2.397276 3.352654 2.638485 2.727793 0.000000 4.318317 4.977256 5.962232 6.088434 5.562971 6.818859 4.497198 5.180659 3.520414 4.460802 5.891957 5.406473 7.001761 5.972438 7.168380 6.769108 7.297765 7.581975 2.095224 2.637993 3.629728 2.396585 3.073952 1.102337 0.000000 4.937727 5.722844 6.240157 5.913351 5.914705 7.048501 4.466809 5.794735 4.434524 5.402368 6.756000 5.876814 7.339177 5.748608 6.905558 6.983617 7.283004 7.970863 2.095010 3.347610 4.175141 3.627733 3.744497 1.101751 1.776353 0.000000 3.180331 3.950705 4.731669 4.659151 4.215020 5.351446 2.879200 4.105372 2.783202 3.734283 4.984399 4.451239 5.818141 4.732550 5.683377 5.279720 5.705701 6.239744 2.147137 2.744017 3.763878 3.080516 2.604695 1.111692 1.795220 1.790789 0.000000 5.290867 5.404760 4.796992 4.173084 5.096483 6.330025 3.819902 6.343807 5.144795 4.951341 6.487075 4.373723 5.817616 3.621835 5.113835 6.666116 6.337163 7.178658 1.447958 2.397217 2.638258 3.352588 2.727935 2.404168 3.354556 2.642718 2.748688 0.000000 5.911686 6.239328 5.721623 4.938080 5.913855 7.047888 4.466203 6.903937 5.745316 5.876920 7.338416 5.399627 6.754767 4.435907 5.795915 7.282621 6.983157 7.970086 2.095011 3.347578 3.627753 4.175105 3.744449 2.642416 3.629683 2.399714 3.084244 1.101743 0.000000 6.086542 5.961239 4.976999 4.320783 5.562780 6.819208 4.497528 7.166702 5.968231 5.405790 7.000969 4.458570 5.891542 3.524176 5.184561 7.298156 6.770189 7.581983 2.095235 2.638184 2.396617 3.629714 3.074634 3.354526 4.175167 3.629690 3.768084 1.102334 1.776348 0.000000 4.657587 4.730486 3.949188 3.180969 4.214094 5.351068 2.878944 5.682256 4.729175 4.450596 5.817008 3.730801 4.982942 2.784701 4.106926 5.705684 5.279776 6.239022 2.147010 2.743536 3.079659 3.763552 2.604383 2.748789 3.767971 3.085019 2.628653 1.111674 1.790796 1.795306 0.000000 1.457543 2.463295 3.615855 3.754445 2.466719 3.070558 1.459472 2.121836 2.131673 3.041951 3.343504 3.914289 4.526444 4.434981 4.522034 2.726369 3.502557 4.036181 4.417425 4.444107 5.327236 4.852471 3.618038 3.753080 4.239308 4.308222 2.650501 4.540700 5.007598 5.414821 3.763977 0.000000 2.079821 3.168034 4.251005 4.248681 3.026669 3.167216 2.158604 2.256170 2.843546 3.922842 3.861152 4.727305 5.058241 5.042365 4.834561 2.548586 3.469739 4.161924 5.286767 5.429672 6.304866 5.848671 4.621045 4.526215 5.031739 4.913595 3.418226 5.289697 5.622962 6.191749 4.458612 1.019980 0.000000 3.754386 3.616072 2.463157 1.457595 2.466812 3.070635 1.459520 4.522784 4.433886 3.915279 4.526430 3.040879 3.343891 2.131849 2.121870 3.502806 2.726395 4.036176 4.418307 4.445592 4.853869 5.328894 3.619854 4.540976 5.414859 5.008022 3.763966 3.753775 4.307872 4.240911 2.651072 2.716530 3.082605 0.000000 4.248619 4.251210 3.168315 2.079848 3.026928 3.167565 2.158449 4.835471 5.041382 4.728226 5.058119 3.922205 3.862288 2.843322 2.256145 3.470139 2.548971 4.162267 5.287309 5.430910 5.850151 6.306102 4.622578 5.289183 6.190881 5.622586 4.457597 4.526998 4.913196 5.033732 3.419174 3.082217 3.114596 1.019985 0.000000 C8H22BN4(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 0 162.92340000000002 AuxInfo=1/0/N:6,1,4,2,3,7,32,34,5;20,24,28,19/E:(2,3)(4,5)(7,8);(1,2,3)/CRV:9.4;/rA:35nCCCCN4CBHHHHHHHHHHHNCHHHCHHHCHHHNHNH/rB:s1;;s3;s2s3;s5;s5;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s6;;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s28;s1s7;s32;s4s7;s34;/rC:1.0282,-2.2033,-.1034;1.5196,-1.2903,1.0766;1.5207,1.2894,1.0769;1.0314,2.2034,-.1031;1.8556,-.0005,.4547;3.2039,-.0011,-.125;.6242,.0003,-.7093;1.807,-2.9367,-.3733;.1595,-2.7817,.2568;.7063,-1.1185,1.7924;2.3823,-1.7144,1.6186;.7064,1.118,1.7916;2.3833,1.7122,1.6199;.1642,2.7841,.257;1.812,2.9348,-.3731;3.3275,-.8911,-.7571;3.3283,.8889,-.7571;3.9787,-.0014,.6582;-3.2524,.0005,.2311;-2.5483,-.001,1.4901;-2.8233,.8885,2.0801;-2.8243,-.8914,2.0785;-1.4401,-.0015,1.3548;-2.998,-1.2009,-.536;-3.2857,-2.0869,.0533;-3.615,-1.1976,-1.4488;-1.9347,-1.3131,-.8405;-2.9971,1.2033,-.5335;-3.6137,1.2021,-1.4466;-3.2848,2.0882,.0574;-1.9336,1.3155,-.8371;.6852,-1.3579,-1.2401;1.2461,-1.5573,-2.0683;.6864,1.3586,-1.2397;1.2471,1.5573,-2.0682; 1.0986313 0.5062474 0.4382400 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= 796 796 796 796 796 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -561.641879500293 -561.714080388388 -0.072200888095 -561.938670775617 -0.224590387229 -561.939389659677 -0.000718884060 -561.939462584487 -0.000072924810 -561.939473131676 -0.000010547189 -561.939474226197 -0.000001094522 -561.939474397164 -0.000000170967 -561.939474456233 -0.000000059069 -561.939474470192 -0.000000013959 -561.939474472702 -0.000000002510 -561.939474473195 -0.000000000493 -561.939474473217 -0.000000000022 -561.939474473223 -0.000000000006 -561.939474473231 -0.000000000008 -561.939474473 15 0.7530 5.586645036699e+02 -3.085897113106e+03 1.075085074857e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3144436986 LenY= 3143799384 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. 0.7530 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 C C C C N C B H H H H H H H H H H H N C H H H C H H H C H H H N H N H 13 13 13 13 14 13 11 1 1 1 1 1 1 1 1 1 1 1 14 13 1 1 1 13 1 1 1 13 1 1 1 14 1 14 1 0.00529 0.02675 0.02678 0.00525 0.07484 0.00462 0.20717 -0.00038 -0.00015 0.00090 0.00172 0.00090 0.00172 -0.00014 -0.00039 -0.00010 -0.00010 0.00181 0.00665 0.01463 0.00012 0.00012 -0.00038 0.00095 0.00006 0.00027 0.00054 0.00096 0.00027 0.00006 0.00054 0.09332 0.01621 0.09336 0.01620 5.94226 30.07656 30.10518 5.90732 24.18186 5.19194 297.15958 -1.72036 -0.64939 4.00273 7.69077 4.00739 7.69738 -0.63479 -1.74230 -0.46531 -0.46543 8.08788 2.14808 16.44335 0.52557 0.53056 -1.71400 1.06742 0.27798 1.19161 2.41269 1.08067 1.19227 0.27813 2.40841 30.15230 72.45133 30.16349 72.42460 2.12035 10.73207 10.74228 2.10788 8.62869 1.85261 106.03393 -0.61387 -0.23172 1.42827 2.74426 1.42994 2.74662 -0.22651 -0.62169 -0.16603 -0.16608 2.88596 0.76649 5.86740 0.18754 0.18932 -0.61160 0.38088 0.09919 0.42519 0.86091 0.38561 0.42543 0.09924 0.85938 10.75909 25.85243 10.76309 25.84290 1.98213 10.03246 10.04201 1.97047 8.06620 1.73184 99.12177 -0.57385 -0.21661 1.33517 2.56536 1.33672 2.56757 -0.21174 -0.58117 -0.15521 -0.15525 2.69783 0.71652 5.48491 0.17531 0.17698 -0.57173 0.35605 0.09272 0.39748 0.80479 0.36047 0.39770 0.09277 0.80336 10.05772 24.16716 10.06146 24.15825 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 -0.003203 0.000619 0.000649 -0.003170 0.010120 0.028985 0.087043 -0.001370 -0.005759 -0.004571 0.000680 -0.004559 0.000685 -0.005751 -0.001356 0.004852 0.004856 0.003884 0.017356 0.038707 0.001569 0.001571 0.015857 0.009625 0.002088 0.002523 0.008656 0.009657 0.002523 0.002086 0.008667 0.051443 -0.002037 0.051688 -0.002029 0.009719 -0.000956 -0.000979 0.009691 -0.020954 -0.020108 -0.192928 0.003917 0.009811 -0.004035 -0.000481 -0.004054 -0.000490 0.009795 0.003904 -0.001950 -0.001955 -0.004941 -0.008544 -0.020811 -0.000867 -0.000859 -0.016203 -0.004325 -0.000204 -0.001599 -0.002337 -0.004335 -0.001598 -0.000203 -0.002324 -0.020555 -0.000708 -0.020670 -0.000725 -0.006516 0.000338 0.000330 -0.006520 0.010834 -0.008878 0.105885 -0.002548 -0.004052 0.008606 -0.000200 0.008614 -0.000195 -0.004044 -0.002548 -0.002901 -0.002901 0.001057 -0.008811 -0.017895 -0.000702 -0.000712 0.000346 -0.005300 -0.001884 -0.000924 -0.006320 -0.005322 -0.000925 -0.001883 -0.006343 -0.030889 0.002744 -0.031018 0.002755 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 -0.008814 -0.007782 0.007798 0.008830 -0.000009 -0.000029 -0.000058 -0.003973 -0.000029 -0.004073 -0.002540 0.004079 0.002538 0.000055 0.003984 -0.001828 0.001822 -0.000004 -0.000001 -0.000017 -0.001779 0.001784 0.000014 0.000250 0.002581 0.001289 0.008935 -0.000245 -0.001294 -0.002582 -0.008958 -0.005479 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13 -0.3303 0.7957 -0.5077 0.7618 -0.0928 -0.6411 0.5572 0.5985 0.5756 -0.0098 -0.0049 0.0147 -1.311 -0.655 1.966 -0.468 -0.234 0.702 -0.437 -0.219 0.656 3 C 13 0.8784 -0.445 -0.1745 0.1507 -0.0886 0.9846 0.4536 0.8912 0.0108 -0.0077 -0.0065 0.0142 -1.033 -0.87 1.904 -0.369 -0.311 0.679 -0.345 -0.29 0.635 4 C 13 0.7105 4.0E-4 -0.7037 -1.0E-4 1.0 4.0E-4 0.7037 -2.0E-4 0.7105 -0.0265 -0.021 0.0474 -1.022 -0.808 1.83 -0.365 -0.288 0.653 -0.341 -0.27 0.61 5 N 14 4.0E-4 1.0 -5.0E-4 0.412 3.0E-4 0.9112 0.9112 -5.0E-4 -0.412 -0.0201 -0.0186 0.0387 -2.698 -2.497 5.195 -0.963 -0.891 1.854 -0.9 -0.833 1.733 6 C 13 0.7185 1.0E-4 0.6956 0.0 1.0 -2.0E-4 -0.6956 1.0E-4 0.7185 -0.1942 -0.1929 0.3871 -33.246 -33.032 66.278 -11.863 -11.787 23.65 -11.09 -11.018 22.108 7 B 11 0.8199 0.4586 0.3428 -0.3277 -0.1152 0.9378 -0.4695 0.8812 -0.0558 -0.0036 -0.0024 0.0061 -1.942 -1.298 3.24 -0.693 -0.463 1.156 -0.648 -0.433 1.081 8 H 1 0.9238 0.0661 0.3771 -0.3828 0.173 0.9075 0.0052 0.9827 -0.1851 -0.006 -0.0043 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3.20290 3.20668 3.20903 3.21909 3.22754 3.23157 3.25582 3.25729 3.27276 3.28170 3.29333 3.29796 3.30158 3.32037 3.33507 3.34979 3.35326 3.35574 3.36814 3.37742 3.40076 3.40414 3.41333 3.43024 3.43058 3.44307 3.44408 3.45108 3.46516 3.46814 3.47209 3.48243 3.50812 3.50947 3.51817 3.51887 3.52399 3.53698 3.54301 3.55841 3.55944 3.56656 3.57947 3.58213 3.58223 3.59161 3.60003 3.60501 3.61633 3.62159 3.62768 3.62905 3.64000 3.64682 3.65895 3.66027 3.67610 3.68832 3.69835 3.70706 3.71258 3.72575 3.73072 3.74473 3.76647 3.76978 3.77700 3.78084 3.79121 3.80860 3.81113 3.81353 3.82448 3.83362 3.83554 3.84335 3.84795 3.85392 3.86767 3.88109 3.88986 3.89328 3.91090 3.91163 3.91649 3.94005 3.94477 3.95683 3.95873 3.96095 3.98031 3.98626 3.99817 4.00630 4.01611 4.02048 4.02690 4.03539 4.04629 4.05926 4.06121 4.10069 4.10206 4.11283 4.11410 4.13266 4.13380 4.13643 4.14718 4.15385 4.16353 4.16388 4.17014 4.17642 4.18474 4.19658 4.20121 4.20922 4.21478 4.22494 4.22913 4.22984 4.23970 4.25911 4.27526 4.27556 4.28425 4.28785 4.29084 4.29434 4.30022 4.30454 4.30723 4.31239 4.32384 4.33223 4.35060 4.35134 4.35562 4.36521 4.36995 4.37581 4.38472 4.39031 4.41189 4.41639 4.42492 4.44449 4.44569 4.46053 4.46370 4.47278 4.48559 4.49130 4.50060 4.50651 4.51590 4.52460 4.54759 4.55285 4.57827 4.58171 4.59661 4.61616 4.66315 4.68072 4.68294 4.70422 4.70921 4.71392 4.71923 4.72305 4.73403 4.75365 4.77599 4.77877 4.77944 4.78757 4.80223 4.81638 4.82545 4.83778 4.84407 4.85406 4.89535 4.91492 4.91726 4.94252 4.95238 4.95713 4.95900 4.97790 4.99970 5.02585 5.03454 5.04114 5.04593 5.09249 5.09532 5.09542 5.09934 5.10206 5.10254 5.12188 5.12961 5.13745 5.14202 5.15054 5.17113 5.18139 5.18258 5.18762 5.20245 5.22724 5.23403 5.25203 5.25496 5.25532 5.27046 5.27766 5.28418 5.28716 5.28963 5.29852 5.32965 5.33085 5.35094 5.35619 5.35964 5.37463 5.38606 5.38984 5.39979 5.40407 5.41458 5.41903 5.42877 5.42980 5.44164 5.46319 5.48950 5.49398 5.50985 5.52492 5.54248 5.54743 5.57061 5.58486 5.59045 5.59670 5.60044 5.60931 5.61438 5.62960 5.63876 5.64520 5.67893 5.68465 5.70175 5.70346 5.71442 5.73822 5.74114 5.76578 5.77259 5.77841 5.78140 5.80958 5.82168 5.82447 5.82891 5.83797 5.84085 5.86004 5.86865 5.87926 5.90235 5.91036 5.92571 5.94690 5.96607 5.97629 6.02712 6.04451 6.08626 6.09202 6.11372 6.12594 6.13806 6.16109 6.23974 6.24651 6.28268 6.32832 6.68982 6.69016 15.80684 23.37283 23.40294 23.50964 23.53328 23.74507 23.74786 23.77940 23.89125 32.83426 32.90398 32.92015 33.19716 2-A. 5.7605 -0.0021 1.4059 5.9296 -83.7052 -81.3145 -81.8062 0.0004 -0.3381 0.0016 -1.4299 0.9608 0.4691 0.0004 -0.3381 0.0016 71.3343 -0.0154 -4.5719 7.6476 -0.0018 -10.2188 7.9915 0.0050 4.6143 0.0028 -2607.2070 -984.6338 -529.0853 0.0267 38.8222 -0.0132 0.0278 -17.2142 0.0012 -547.8165 -475.5077 -252.6393 -0.0235 -15.2309 -0.0130 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 CECILIA 2024-10-28T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-561.9394745 S2=0.75302 S2-1=0. S2A=0.750006 RMSD=3.043e-09 Dipole=2.0875213,0.1301466,1.0332902 Quadrupole=-0.8764611,0.696374,0.180087,-0.1338851,-0.5324491,0.0040456 PG=C01 [X(C8H22B1N4)] 0 1.2150616129 -2.03424928 -0.1325514183 0 1.3359203298 -1.273090423 1.2362298133 0 1.0098049099 1.2632110993 1.5760085263 0 0.6594165705 2.2986255304 0.4480425021 0 1.6252130825 0.1238800137 0.8787148305 0 3.0523094354 0.3426461035 0.6150141978 0 0.6669104663 0.1878631867 -0.5173494162 0 2.1190289086 -2.6386680751 -0.3184674138 0 0.3716515321 -2.7421230076 -0.0517066628 0 0.378736464 -1.2933667199 1.7717070764 0 2.1166976318 -1.6917382044 1.8941477074 0 0.0953939449 0.9055513956 2.065124843 0 1.6829092917 1.6770240305 2.3463520502 0 -0.3294816503 2.7304752098 0.6816179057 0 1.3794685648 3.1344078573 0.4550631848 0 3.4139913992 -0.4222795705 -0.0858320047 0 3.1890957497 1.327911283 0.1484944979 0 3.6449460452 0.2946174135 1.5424858725 0 -3.2879797159 -0.329395799 -0.4614152475 0 -2.8608737223 -0.4593277158 0.9101872395 0 -3.3608652585 0.2970911828 1.5369884109 0 -3.1358042885 -1.4526439047 1.3010904664 0 -1.7574453125 -0.3326541988 1.0233179054 0 -2.7323686907 -1.3668294195 -1.3049560873 0 -3.0194461742 -2.3571888918 -0.9151858735 0 -3.1458147549 -1.2807235268 -2.3225527939 0 -1.6238906252 -1.3280138625 -1.379984027 0 -3.0368553136 0.9965716023 -0.9861342055 0 -3.4491810817 1.0783981766 -2.0045294494 0 -3.5487962047 1.7471594706 -0.3618947151 0 -1.9567945255 1.2559840078 -1.030775342 0 1.0064700232 -1.0590618485 -1.1955340214 0 1.7450500426 -1.0725324457 -1.898866678 0 0.6631771754 1.6118114139 -0.8375921891 0 1.3511429578 1.9897378564 -1.4889326145