Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 41 41 69 70 376 (5D, 7F) def2SVP 117 117 C1[X(C14H22BN4)] C1[X(C14H22BN4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 234.98759999999993 0 2 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12;31,34,38,30/E:(2,3)(5,6);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;/rA:41nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHHHNCHHCHHHCHHH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;;s26;s26;;s27s30;s31;s31;s30;s34;s34;s34;s30;s38;s38;s38;/rC:-.3919,-1.395,1.1701;-1.5269,-1.2883,-.8556;-2.8731,-1.2592,-1.5065;-3.7768,-1.0753,-.2658;-2.9948,-1.726,.899;-2.962,-.4521,-2.2462;-3.078,-2.2164,-2.0157;-4.7836,-1.4991,-.3978;-3.3583,-2.7501,1.1134;-1.6327,-1.7383,.4238;-.3728,-.8563,-1.2129;.4031,-.9782,-.063;-3.8902,.0014,-.0648;-3.0505,-1.1435,1.8361;1.7386,-.7567,-.1051;2.5239,-.8149,1.0741;2.4003,-.4751,-1.3278;3.8961,-.6031,1.0138;2.0308,-.9832,2.0322;3.7726,-.2655,-1.3563;1.8023,-.4302,-2.2376;4.5451,-.3274,-.1926;4.4729,-.6469,1.943;4.2521,-.0494,-2.3165;5.6243,-.1596,-.2249;-.5781,-.3588,2.3816;-1.9726,1.4822,.1383;-1.1463,.7077,2.1751;.0064,-.5617,3.4383;-.7309,3.1579,-.3339;-1.7807,2.2203,-.67;-2.7196,2.7626,-.8789;-1.4963,1.6485,-1.5657;.5544,2.4944,-.1946;.7889,1.9298,-1.109;1.3473,3.2457,-.0447;.5831,1.7772,.6517;-1.0621,3.9258,.8429;-.2764,4.6744,1.0386;-2.0104,4.4686,.6879;-1.17,3.3004,1.7567; /usr/local/CompChem/Gaussian/g16/g16 Output=39_TMA_a.log chk=39_TMA_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 1 14 12 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 1 2 0 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 13 15 15 16 16 17 17 18 18 20 20 22 26 26 27 27 30 30 30 31 31 34 34 34 38 38 38 10 12 26 3 10 11 4 6 7 5 8 13 9 10 14 12 15 27 16 17 18 19 20 21 22 23 22 24 25 28 29 28 31 31 34 38 32 33 35 36 37 39 40 41 1.4881 1.5252 1.605 1.4956 1.3604 1.283 1.5459 1.0985 1.1034 1.5466 1.1003 1.1011 1.1077 1.4427 1.1048 1.3925 1.3545 2.4313 1.4179 1.4185 1.3898 1.0906 1.3885 1.0897 1.3973 1.0945 1.3981 1.0948 1.0927 1.2259 1.2245 2.3305 1.1113 1.4471 1.4531 1.4437 1.1042 1.1 1.0999 1.1025 1.1098 1.1028 1.1036 1.1125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 4 12 12 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 28 13 13 28 26 31 31 34 27 27 27 30 30 32 30 30 30 35 35 36 30 30 30 39 39 40 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 13 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 27 27 27 28 30 30 30 31 31 31 31 31 31 34 34 34 34 34 34 38 38 38 38 38 38 12 26 26 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 27 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 28 29 29 28 31 31 27 34 38 38 30 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 95.2846 115.5153 119.6239 110.2216 132.9985 116.31 100.3301 112.3428 110.5568 113.9388 111.4115 108.1529 104.9959 113.1317 108.8493 113.0125 109.0234 107.7184 111.6449 103.4697 113.0451 111.4557 107.8615 109.3617 109.3032 128.3216 112.3601 103.9897 113.651 125.7139 120.6253 121.9778 120.8996 121.2791 117.8172 120.2961 119.1118 120.5356 120.578 118.1524 121.2695 121.7411 118.5127 119.744 121.4824 118.7308 119.7867 118.0847 120.9665 120.948 119.2255 119.2769 120.714 98.6382 118.6822 142.6774 126.92 111.5927 111.5599 111.5736 112.7473 108.4776 106.9607 110.0312 109.778 108.7262 110.0797 109.7517 113.025 108.0293 107.2619 108.5415 110.0104 110.1397 113.1298 107.652 107.7539 107.9712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 12 12 26 26 10 10 26 26 10 10 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 3 5 8 4 4 9 9 14 14 2 2 1 1 11 11 4 4 12 12 17 17 12 12 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 29 13 31 13 13 13 28 28 28 34 34 34 38 38 38 31 31 31 38 38 38 31 31 31 34 34 34 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 12 12 12 12 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 26 26 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 10 10 10 10 12 12 12 12 26 26 26 26 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 13 13 13 10 10 10 10 10 10 12 12 15 15 15 15 27 27 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 28 28 28 28 31 31 31 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 38 38 38 38 38 38 2 5 2 5 11 15 11 15 28 29 28 29 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 27 27 27 1 2 1 2 1 2 1 15 16 17 16 17 28 31 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 27 27 26 26 30 32 33 30 32 33 27 32 33 27 32 33 35 36 37 35 36 37 39 40 41 39 40 41 -11.2319 -153.475 115.2245 -27.0187 10.9533 -167.9078 -112.4298 68.7092 -52.3901 137.6728 60.4905 -109.4467 26.9525 148.3409 -90.7364 -144.6623 -23.2739 97.6489 -163.7126 -15.0073 9.4542 158.1595 169.4572 -1.7621 -28.2003 -151.8786 88.4162 -148.4452 87.8764 -31.8287 88.8553 -34.823 -154.5282 -99.0844 20.8965 139.0845 24.67 144.6509 -97.1611 144.4186 -95.6005 22.5875 -52.1423 61.8687 -175.1568 136.9916 -4.3355 -102.8983 115.7746 16.2728 -125.0544 -6.6025 172.3228 -4.3341 174.9195 176.8784 -3.8681 -70.3903 109.1911 179.1415 -3.578 -0.1372 177.1433 -179.2577 0.6596 0.0181 179.9354 0.0645 179.5237 -177.1769 2.2823 0.179 -179.9452 -179.7358 0.1401 0.1282 179.7891 -179.3245 0.3364 -0.2501 -179.9111 179.8753 0.2144 -2.0337 167.7551 72.2927 -107.1016 171.7088 49.5874 -67.5292 -8.9738 -131.0953 111.7882 64.9896 -173.7682 -54.1485 -60.5718 60.6704 -179.7099 55.2876 174.0638 -64.6229 -179.1585 -60.3823 60.931 -176.4285 -57.92 63.0112 57.9995 176.508 -62.5607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 395 A 376 A 629 395 1450.0077392411 41 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 68 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00041 0.00083 0.00201 0.00348 0.00399 0.00504 0.00598 0.00695 0.00857 0.00934 0.01085 0.01300 0.01432 0.01556 0.01704 0.01855 0.02038 0.02063 0.02120 0.02134 0.02166 0.02170 0.02187 0.02202 0.02397 0.02458 0.02973 0.03348 0.03641 0.04356 0.04791 0.05079 0.05405 0.05585 0.05748 0.05915 0.06564 0.06880 0.07247 0.07511 0.07584 0.07617 0.08083 0.08379 0.08516 0.09006 0.09960 0.11864 0.13325 0.15684 0.15840 0.15885 0.15973 0.16000 0.16001 0.16007 0.16010 0.16023 0.16063 0.16164 0.16392 0.17952 0.18131 0.18966 0.21088 0.21767 0.22035 0.22248 0.22819 0.23225 0.23492 0.24428 0.25175 0.26408 0.26874 0.27158 0.28915 0.30107 0.30946 0.31299 0.32327 0.32737 0.32816 0.33082 0.33173 0.33272 0.33288 0.33356 0.33393 0.33444 0.33667 0.33854 0.33982 0.34076 0.34264 0.34296 0.34508 0.34680 0.34878 0.36153 0.36918 0.38025 0.39195 0.39619 0.40662 0.41390 0.41986 0.44274 0.44936 0.45730 0.46785 0.47542 0.50867 0.57494 0.60976 0.69603 -4.77016662e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.60885 2.63658 2.84678 2.82093 2.55499 2.44213 2.92832 2.07353 2.08164 2.92560 2.07374 2.07862 2.08308 2.73121 2.07675 2.60073 2.66494 5.68968 2.64102 2.64816 2.63274 2.05595 2.62716 2.05888 2.63247 2.06370 2.63708 2.06381 2.06303 2.29024 2.27341 7.38396 2.10780 2.72277 2.73203 2.72455 2.08264 2.07954 2.07927 2.08010 2.10428 2.08017 2.08158 2.10824 1.76198 2.16440 2.35405 1.93208 2.38975 1.96135 1.76790 1.96371 1.91668 1.97943 1.95670 1.87898 1.85372 1.96629 1.90746 1.95582 1.90375 1.87611 1.97340 1.77489 1.97419 1.92546 1.88335 1.93149 1.91407 2.37146 1.99561 1.81475 1.97227 2.25003 2.05979 1.80862 2.11616 2.07395 2.09303 2.08741 2.09561 2.10014 2.09073 2.07901 2.11345 2.10784 2.07854 2.09677 2.10439 2.08195 2.09683 2.08259 2.10040 2.10016 2.02233 2.15541 2.10524 1.49819 2.22943 2.55456 1.12627 1.96605 1.95394 1.96158 1.96949 1.87814 1.87415 1.92561 1.92881 1.88462 1.92530 1.91917 1.97600 1.88075 1.87772 1.88179 1.92490 1.92449 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2.92560 2.07374 2.07862 2.08308 2.73122 2.07675 2.60073 2.66494 5.69119 2.64102 2.64816 2.63274 2.05595 2.62716 2.05888 2.63247 2.06370 2.63708 2.06381 2.06303 2.29023 2.27340 7.38365 2.10779 2.72277 2.73203 2.72455 2.08264 2.07954 2.07927 2.08011 2.10428 2.08017 2.08158 2.10824 1.76198 2.16436 2.35409 1.93208 2.38975 1.96136 1.76791 1.96370 1.91668 1.97942 1.95670 1.87898 1.85372 1.96627 1.90747 1.95581 1.90377 1.87610 1.97340 1.77489 1.97419 1.92546 1.88334 1.93149 1.91407 2.37146 1.99562 1.81475 1.97226 2.25005 2.05978 1.80835 2.11617 2.07394 2.09303 2.08741 2.09561 2.10013 2.09073 2.07901 2.11345 2.10784 2.07853 2.09677 2.10440 2.08195 2.09683 2.08259 2.10040 2.10017 2.02231 2.15545 2.10523 1.49804 2.22948 2.55470 1.12608 1.96607 1.95394 1.96158 1.96949 1.87813 1.87416 1.92561 1.92881 1.88461 1.92531 1.91917 1.97600 1.88075 1.87772 1.88179 1.92490 1.92449 1.97165 1.88066 1.87862 1.88048 -0.02326 -3.08943 3.04908 -0.01709 0.02483 3.11452 -3.03572 0.05397 0.06463 -3.05549 3.11020 -0.00993 0.28592 2.40519 -1.78548 -2.85905 -0.73978 1.35274 -3.12878 -0.04480 0.01530 3.09929 -3.13737 0.00081 -0.40697 -2.55440 1.64452 -2.51520 1.62055 -0.46372 1.63541 -0.51202 -2.59629 -1.67925 0.38492 2.45659 0.47475 2.53892 -1.67259 2.54999 -1.66902 0.40265 -1.16318 0.85656 2.98085 2.84432 -0.21931 -1.34062 1.87893 0.74241 -2.32123 -0.01687 -3.11272 0.49629 -2.65600 -2.69943 0.43147 -0.85980 2.24497 -3.12330 0.02658 0.02910 -3.10420 3.12948 -0.01465 -0.02267 3.11639 -0.01349 3.13811 3.11979 -0.01180 0.00042 -3.13537 -3.13859 0.00881 -0.00860 3.14124 3.12288 -0.01047 0.01517 -3.13467 -3.13228 0.00107 -0.86642 2.25437 2.29671 -0.79229 2.62293 0.49445 -1.53051 -0.58501 -2.71349 1.54473 1.19371 -2.98797 -0.90497 -1.03716 1.06435 -3.13584 0.99998 3.07195 -1.10522 -3.05637 -0.98440 1.12162 -3.06570 -0.99078 1.11440 0.98423 3.05915 -1.11885 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.002062 0.000505 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.193070e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 13 15 15 16 16 17 17 18 18 20 20 22 26 26 27 27 30 30 30 31 31 34 34 34 38 38 38 10 12 26 3 10 11 4 6 7 5 8 13 9 10 14 12 15 27 16 17 18 19 20 21 22 23 22 24 25 28 29 28 31 31 34 38 32 33 35 36 37 39 40 41 1.3805 1.3952 1.5065 1.4928 1.352 1.2923 1.5496 1.0973 1.1016 1.5482 1.0974 1.1 1.1023 1.4453 1.099 1.3762 1.4102 3.0108 1.3976 1.4013 1.3932 1.088 1.3902 1.0895 1.393 1.0921 1.3955 1.0921 1.0917 1.2119 1.203 3.9074 1.1154 1.4408 1.4457 1.4418 1.1021 1.1004 1.1003 1.1007 1.1135 1.1008 1.1015 1.1156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 4 12 12 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 28 13 13 28 26 31 31 34 27 27 27 30 30 32 30 30 30 35 35 36 30 30 30 39 39 40 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 13 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 27 27 27 28 30 30 30 31 31 31 31 31 31 34 34 34 34 34 34 38 38 38 38 38 38 12 26 26 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 27 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 28 29 29 28 31 31 27 34 38 38 30 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 100.9539 124.011 134.8772 110.6998 136.9228 112.3772 101.2929 112.5121 109.8175 113.4127 112.1107 107.6575 106.2102 112.6599 109.2894 112.0599 109.0771 107.493 113.0676 101.6937 113.1125 110.3207 107.9079 110.6663 109.6682 135.8746 114.3399 103.9773 113.0028 128.9174 118.0172 103.6265 121.247 118.8283 119.9219 119.5996 120.0693 120.3293 119.7898 119.1185 121.0915 120.7702 119.0914 120.1359 120.5728 119.2869 120.1394 119.3239 120.3439 120.3305 115.8712 123.496 120.6213 85.8398 127.7368 146.3653 64.5305 112.6464 111.9527 112.3904 112.8436 107.6095 107.3807 110.3296 110.5125 107.9806 110.3118 109.9606 113.2163 107.7591 107.5855 107.8187 110.2886 110.2649 112.9673 107.7538 107.6367 107.7436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 12 12 26 26 10 10 26 26 10 10 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 3 5 8 4 4 9 9 14 14 2 2 1 1 11 11 4 4 12 12 17 17 12 12 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 29 13 31 13 13 13 28 28 28 34 34 34 38 38 38 31 31 31 38 38 38 31 31 31 34 34 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 12 12 12 12 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 26 26 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 10 10 10 10 12 12 12 12 26 26 26 26 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 13 13 13 10 10 10 10 10 10 12 12 15 15 15 15 27 27 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 28 28 28 28 31 31 31 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 38 38 38 38 38 2 5 2 5 11 15 11 15 28 29 28 29 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 27 27 27 1 2 1 2 1 2 1 15 16 17 16 17 28 31 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 27 27 26 26 30 32 33 30 32 33 27 32 33 27 32 33 35 36 37 35 36 37 39 40 41 39 40 -1.3331 -177.0115 174.6988 -0.9796 1.4231 178.4479 -173.9338 3.0909 3.7043 -175.0669 178.2026 -0.5686 16.3833 137.8085 -102.2991 -163.8092 -42.384 77.5085 -179.2647 -2.5658 0.8774 177.5764 -179.7591 0.0462 -23.3206 -146.3599 94.2192 -144.1134 92.8473 -26.5736 93.6988 -29.3406 -148.7615 -96.2102 22.0581 140.756 27.2059 145.4741 -95.8279 146.1089 -95.6229 23.075 -66.6496 49.0715 170.7845 162.9646 -12.5686 -76.8152 107.6516 42.5339 -132.9994 -0.9664 -178.3445 28.4502 -152.163 -154.6521 24.7346 -49.254 128.5845 -178.953 1.5218 1.6668 -177.8584 179.3068 -0.8382 -1.298 178.5569 -0.773 179.8007 178.7509 -0.6753 0.0236 -179.6434 -179.8284 0.5046 -0.4923 179.9802 178.9279 -0.5996 0.8688 -179.6036 -179.467 0.0606 -49.641 129.1682 131.5806 -45.3324 150.3003 28.3469 -87.6752 -33.594 -155.5474 88.4306 68.3899 -171.2019 -51.8546 -59.429 60.9792 -179.6735 57.2963 176.0118 -63.322 -175.1155 -56.4001 64.2661 -175.6516 -56.7674 63.8505 56.3931 175.2773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0359489239 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.98759999999993 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3.529771 2.549883 3.796012 2.679945 4.960951 3.138464 3.344703 3.295683 4.643620 4.557028 2.670947 5.604291 5.097182 5.576136 4.964300 6.608568 6.564093 0.000000 2.850359 2.854265 3.563226 3.440287 3.233250 3.670535 4.612523 4.503270 4.287968 2.674927 3.132663 3.091645 3.010847 3.057906 3.992760 4.959068 4.418611 6.044351 5.122114 5.614874 4.127194 6.332039 6.887419 6.199890 7.330550 3.558635 0.000000 2.309009 4.126401 5.062312 4.450989 2.951602 5.913702 5.604832 5.124400 3.054002 2.808940 4.571407 3.666151 4.756704 2.557328 4.510352 4.491281 5.786937 5.741804 3.784264 6.797554 6.145404 6.785644 6.077953 7.785506 7.765054 1.211944 3.907425 0.000000 2.391035 4.618410 5.938108 5.801491 4.467873 6.658976 6.486096 6.656307 4.709346 3.641786 4.459991 3.154884 6.073439 4.291847 3.308402 2.823984 4.583966 3.863692 2.121819 5.282132 5.246685 4.991920 4.092710 6.320131 5.881512 1.203035 4.260341 2.097954 0.000000 4.248829 4.724463 5.575549 5.567453 5.284046 5.504999 6.607954 6.617769 6.289126 4.588517 4.536486 4.208115 5.029707 4.940947 4.464151 5.230928 4.539345 5.924218 5.599999 5.333254 4.379425 5.974619 6.713230 5.752881 6.785682 4.563530 2.137262 5.093626 4.752603 0.000000 3.664802 3.536894 4.221698 4.326715 4.306234 4.076105 5.271904 5.381201 5.365829 3.637456 3.511716 3.556593 3.797380 4.163582 4.158727 5.198570 4.245913 6.096376 5.559642 5.316590 3.839990 6.154317 6.994846 5.740668 7.079501 4.387134 1.115397 4.875392 4.889828 1.440825 0.000000 4.559620 4.037082 4.357179 4.378530 4.679615 3.994410 5.436813 5.340529 5.778448 4.265035 4.189818 4.483642 3.633831 4.511418 5.166901 6.268328 5.143733 7.160863 6.630362 6.210434 4.577603 7.142995 8.079154 6.517536 8.045172 5.318808 1.789545 5.660059 5.909454 2.096165 1.102084 0.000000 3.606767 3.217475 4.021172 4.515296 4.578101 3.796496 4.976182 5.584122 5.581519 3.647555 2.860550 3.085797 4.168095 4.680611 3.534350 4.730484 3.369620 5.555674 5.258681 4.465891 2.816735 5.453723 6.539774 4.815757 6.379582 4.581061 1.785609 5.265746 5.027911 2.097174 1.100443 1.781663 0.000000 3.816841 4.828638 5.977524 6.089938 5.513634 6.083179 6.903026 7.169254 6.384515 4.573721 4.385986 3.682353 5.781830 5.240124 3.577195 4.075836 3.764664 4.635731 4.475127 4.373089 3.944352 4.773148 5.352188 4.934810 5.556975 3.931010 2.781008 4.697043 3.799736 1.445727 2.402129 3.352570 2.612069 0.000000 3.854588 4.658068 5.879057 6.268027 5.790059 5.924609 6.725642 7.364271 6.635339 4.653928 3.947732 3.322183 6.061447 5.718089 2.928694 3.566850 2.808306 3.989882 4.205369 3.341322 3.000407 3.896481 4.832405 3.846605 4.687322 4.245299 3.146758 5.188450 4.081935 2.098850 2.650727 3.619175 2.380311 1.100301 0.000000 4.747397 5.916709 7.070578 7.121922 6.482658 7.169493 7.998344 8.188505 7.322107 5.592589 5.446400 4.658241 6.772952 6.111640 4.364269 4.614423 4.489492 4.928317 4.996975 4.820033 4.776796 5.027231 5.497345 5.315694 5.647148 4.613232 3.784184 5.334395 4.253024 2.094820 3.351146 4.172981 3.616191 1.100744 1.777959 0.000000 3.001970 4.432089 5.664905 5.653039 4.835886 5.968488 6.534127 6.702345 5.602462 3.915090 4.107391 3.167633 5.480293 4.531072 3.213778 3.522423 3.813608 4.292437 3.686048 4.538154 4.151717 4.749178 4.920419 5.295589 5.615156 2.867184 2.664399 3.642521 2.720296 2.144605 2.746732 3.781092 3.023557 1.113539 1.786332 1.789346 0.000000 4.880339 5.522382 6.221698 5.854949 5.489891 6.218273 7.289524 6.813269 6.470186 5.125442 5.594608 5.196527 5.185552 4.875611 5.597543 6.203674 5.869447 6.949688 6.377106 6.660463 5.767691 7.161583 7.617395 7.134154 7.953420 4.867473 2.695985 5.093457 5.084298 1.441768 2.389112 2.664151 3.346960 2.399331 3.351494 2.634610 2.750177 0.000000 5.635371 6.494097 7.278119 6.922825 6.462182 7.285123 8.333616 7.879646 7.396029 6.050751 6.457534 5.925180 6.273620 5.802527 6.126527 6.565174 6.355122 7.142799 6.748574 6.957898 6.363382 7.328339 7.714297 7.398965 8.011468 5.430249 3.723547 5.684314 5.427352 2.095480 3.344096 3.647294 4.178640 2.638507 3.628647 2.392239 3.083915 1.100778 0.000000 5.563535 5.847013 6.303216 5.863192 5.748679 6.162635 7.400142 6.748002 6.776259 5.564265 6.048240 5.868647 5.033224 5.123924 6.391762 7.128202 6.572841 7.912522 7.322803 7.424536 6.312153 8.051859 8.632370 7.812437 8.852549 5.688496 3.014378 5.801906 6.043836 2.095756 2.630357 2.426180 3.646087 3.353166 4.178712 3.626506 3.769075 1.101525 1.778915 0.000000 4.372653 5.243150 5.944241 5.371733 4.803001 6.117879 6.977223 6.279996 5.705955 4.600521 5.483675 4.974360 4.779749 4.056971 5.533634 6.029278 6.062349 6.912331 6.014601 6.945597 6.052539 7.333285 7.508598 7.558210 8.185169 4.149389 2.563857 4.181464 4.457965 2.139768 2.732546 3.122770 3.732704 2.745331 3.763483 3.077363 2.629008 1.115631 1.788995 1.790816 0.000000 C14H22BN4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.98759999999993 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12;31,34,38,30/E:(2,3)(5,6);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;/rA:41nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHHHNCHHCHHHCHHH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;;s26;s26;;s27s30;s31;s31;s30;s34;s34;s34;s30;s38;s38;s38;/rC:-.5919,-.7984,1.1437;-1.68,-1.3822,-.7179;-3.0057,-1.6557,-1.3473;-3.9699,-1.0301,-.308;-3.2005,-1.0054,1.0352;-3.0954,-1.2128,-2.3472;-3.1538,-2.7425,-1.4488;-4.9187,-1.5757,-.2295;-3.4294,-1.8697,1.68;-1.8275,-1.0628,.5875;-.4423,-1.3739,-1.0896;.2451,-1.0281,.0514;-4.2057,.0021,-.6063;-3.3804,-.0916,1.6186;1.6466,-.8965,-.0338;2.4607,-1.07,1.0888;2.223,-.5984,-1.2759;3.8396,-.9104,.9703;2.0187,-1.3358,2.0468;3.6014,-.4499,-1.3799;1.578,-.4892,-2.1472;4.4177,-.5957,-.2575;4.4676,-1.0448,1.8536;4.0413,-.2118,-2.3507;5.499,-.4719,-.3424;-.3906,-.2989,2.5506;-1.5773,1.442,-.3173;-1.3929,-.1981,3.2245;.6824,.0099,2.9984;-.2586,3.1167,-.4729;-1.0632,2.0825,-1.072;-1.8391,2.5262,-1.7167;-.441,1.422,-1.6946;.8972,2.5922,.2192;1.5165,1.9969,-.4684;1.5164,3.4199,.5974;.6335,1.9414,1.0834;-1.043,3.997,.357;-.4185,4.8197,.7377;-1.8641,4.4413,-.2275;-1.4932,3.4794,1.2368; 0.4794859 0.2876983 0.2285068 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= 393 393 393 393 393 MxSgAt= 41 MxSgA2= 41. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 393 393 393 393 393 MxSgAt= 41 MxSgA2= 41. 1 0.7626 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C C H H H H N N N H H C C C C H C H C H H H B H H H N C H H C H H H C H H H 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 1 14 13 1 1 13 1 1 1 13 1 1 1 0.33193 0.00460 0.00140 0.00022 -0.00482 -0.00032 -0.00128 0.00008 0.00307 0.09635 0.01416 0.04931 -0.00002 0.00168 -0.01607 0.01236 0.01079 -0.00955 -0.00087 -0.00941 -0.00089 0.01240 0.00046 0.00042 -0.00099 0.04247 -0.00003 0.00893 0.00115 0.00024 0.00035 0.00000 0.00006 -0.00003 -0.00001 -0.00001 -0.00001 0.00004 -0.00000 0.00000 0.00000 373.15583 5.17306 1.57322 0.24619 -5.41943 -1.41791 -5.72742 0.36459 13.70598 31.13099 4.57544 15.93196 -0.10582 7.49877 -18.06722 13.89338 12.13060 -10.73882 -3.90577 -10.57430 -3.98919 13.94482 2.05397 1.89874 -4.43644 60.92418 -0.14394 39.92272 5.16025 0.07654 0.39532 0.01245 0.24591 -0.03800 -0.03266 -0.06596 -0.04596 0.04425 -0.00612 0.00173 0.01964 133.15128 1.84588 0.56136 0.08785 -1.93379 -0.50595 -2.04369 0.13010 4.89063 11.10831 1.63263 5.68492 -0.03776 2.67575 -6.44683 4.95750 4.32850 -3.83188 -1.39368 -3.77317 -1.42344 4.97586 0.73291 0.67752 -1.58303 21.73926 -0.05136 14.24542 1.84130 0.02731 0.14106 0.00444 0.08775 -0.01356 -0.01165 -0.02354 -0.01640 0.01579 -0.00218 0.00062 0.00701 124.47139 1.72555 0.52477 0.08212 -1.80773 -0.47297 -1.91046 0.12161 4.57182 10.38418 1.52620 5.31433 -0.03530 2.50132 -6.02657 4.63433 4.04633 -3.58208 -1.30282 -3.52721 -1.33065 4.65149 0.68513 0.63335 -1.47984 20.32212 -0.04801 13.31679 1.72127 0.02553 0.13187 0.00415 0.08203 -0.01268 -0.01089 -0.02200 -0.01533 0.01476 -0.00204 0.00058 0.00655 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 -0.209833 0.023066 0.000269 0.003709 0.012165 0.000656 0.000296 0.002238 0.006293 -0.124626 -0.052549 -0.199372 0.002350 0.007072 0.025414 -0.023630 -0.028060 0.019280 0.005538 0.017229 -0.001180 -0.030682 0.002947 0.002170 0.005639 -0.014004 -0.000863 -0.005670 -0.007403 -0.001075 -0.001114 -0.000229 -0.001277 -0.001436 -0.001557 -0.000774 -0.002497 -0.001065 -0.000592 -0.000419 -0.001238 0.520285 -0.049846 -0.003030 -0.001754 -0.006567 -0.001379 -0.001796 -0.001280 -0.002806 0.300296 0.125806 0.395101 -0.000871 -0.004227 -0.036148 0.058902 0.059485 -0.032837 -0.003631 -0.030968 -0.002065 0.066423 -0.001666 -0.001353 -0.000389 -0.025412 0.002264 0.007536 -0.005193 0.001690 0.001278 0.000740 0.001466 0.002596 0.002419 0.001685 0.005132 0.001430 0.001200 0.000996 0.002407 -0.310452 0.026780 0.002760 -0.001955 -0.005598 0.000723 0.001500 -0.000959 -0.003487 -0.175670 -0.073258 -0.195729 -0.001479 -0.002845 0.010734 -0.035272 -0.031425 0.013557 -0.001907 0.013739 0.003244 -0.035740 -0.001281 -0.000817 -0.005250 0.039416 -0.001401 -0.001867 0.012596 -0.000615 -0.000163 -0.000511 -0.000190 -0.001161 -0.000862 -0.000911 -0.002636 -0.000365 -0.000608 -0.000576 -0.001168 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 -0.350331 0.017248 0.000390 -0.001817 -0.002064 -0.000414 0.000584 -0.000109 0.004073 -0.126209 -0.071963 -0.057874 -0.001938 -0.001621 0.018208 -0.014887 -0.010652 0.008462 0.004865 0.007166 0.000454 -0.013374 0.000982 0.000564 0.001099 -0.023315 -0.003256 -0.006269 0.000258 -0.000429 -0.001815 -0.001127 -0.001763 0.000642 0.000812 0.000734 0.001884 -0.000350 0.000009 -0.000521 -0.000570 0.087194 0.012652 0.003713 0.004160 -0.003585 0.002099 0.002380 0.001291 -0.001309 -0.004967 0.000065 -0.009693 0.001525 -0.003251 -0.002979 -0.003930 -0.002955 -0.000949 0.001744 0.001115 0.000703 -0.002657 -0.001003 0.000294 -0.000875 -0.033475 0.000957 -0.002468 0.001352 -0.000016 0.000065 0.000463 0.000840 -0.000443 -0.000688 -0.000227 -0.000557 -0.000107 -0.000018 0.000024 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-0.001411005 0.000695231 -0.000470255 0.000353959 -0.000208913 -0.003183206 0.005410822 -0.004444978 0.000240778 -0.000124432 0.000454983 -0.000543884 -0.001750030 0.000749583 0.000656702 -0.000586845 0.001742603 0.000104848 0.004115571 -0.002710040 -0.000941672 -0.000799679 0.000160431 0.001137725 -0.000777814 0.000595483 -0.000270410 -0.000692627 0.001093293 0.070111062 0.010780253 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7612 0.7555 0.7554 0.7577 0.7593 0.7591 0.7598 0.7600 0.7599 0.7594 0.7590 0.7592 0.7593 0.7589 0.7592 0.7592 0.7593 0.7594 0.7595 0.7595 0.7595 0.7595 0.7595 0.7595 0.7595 0.7595 0.7594 0.7594 0.7594 0.7594 0.7593 0.7593 0.7593 0.7593 0.7594 0.7594 0.7594 0.7594 0.7594 0.7594 0.7594 0.7594 0.7594 0.7594 0.7594 0.7594 0.7594 0.7594 0.7594 0.7594 0.7594 0.7594 0.7594 0.7594 0.7594 0.7594 0.7594 0.7594 0.7594 0.7594 0.7594 0.7594 0.7594 0.7594 0.7594 0.7594 open 1 1 1 -789.725497256923 -789.725499475347 -0.000002218424 -789.725499613876 -0.000000138529 -789.725499617545 -0.000000003670 -789.725499619548 -0.000000002003 -789.725499619725 -0.000000000177 -789.725499619752 -0.000000000027 -789.725499620 7 0.7594 7.809064548013e+02 -4.739385676755e+03 1.712830397244e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572541904 LenY= 1572385438 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. 0.7594 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C C H H H H N N N H H C C C C H C H C H H H B H H H N C H H C H H H C H H H 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 1 14 13 1 1 13 1 1 1 13 1 1 1 -0.01012 -0.01634 0.00121 -0.00041 -0.00630 -0.00077 -0.00141 0.00004 0.00283 0.04089 0.02298 0.06516 0.00009 0.00180 -0.01707 0.00961 0.01043 -0.00744 -0.00088 -0.00702 -0.00070 0.00897 0.00046 0.00038 -0.00070 0.04369 0.00026 -0.00581 -0.00598 0.00171 -0.00007 0.00006 -0.00000 0.00536 -0.00001 0.00006 0.00008 -0.00012 0.00005 0.00005 0.00021 -11.37206 -18.37145 1.35721 -0.46228 -7.08073 -3.43239 -6.30081 0.19439 12.66594 13.21085 7.42622 21.05423 0.38666 8.02658 -19.19508 10.80599 11.72361 -8.36469 -3.92102 -7.88945 -3.15076 10.07995 2.05929 1.68691 -3.12340 62.66162 1.16629 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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)|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) 0 2-A -789.7254996 0.759415 0. 0.750065 6.547E-9 9.965E-7 13.4886968,-5.4843999,-8.004297,4.8460928,2.2093418,0.7526005 C01 [X(C14H22B1N4)] -1.3724335 -0.5500392 -0.6761041 0.000000253 0.000001275 0.000003055 0.000000533 -0.000000747 0.000000538 0.000001450 -0.000000578 0.000002176 0.000001858 0.000000959 0.000001569 -0.000001498 0.000000977 0.000001391 0.000000393 -0.000001144 0.000000692 -0.000000014 -0.000000924 0.000001292 0.000000092 -0.000000475 0.000000352 -0.000000127 0.000000459 0.000001195 -0.000003122 -0.000001209 0.000000850 0.000001660 -0.000000634 -0.000000126 0.000001369 0.000000734 -0.000002697 -0.000001411 -0.000001132 -0.000000190 -0.000000136 0.000000472 0.000000722 -0.000000702 0.000000151 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234.98759999999993 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12;31,34,38,30/E:(2,3)(5,6);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;/rA:41nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHHHNCHHCHHHCHHH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;;s26;s26;;s27s30;s31;s31;s30;s34;s34;s34;s30;s38;s38;s38;/rC:-.5576,-.8874,1.0438;-1.6428,-1.3467,-.854;-2.9625,-1.6266,-1.4932;-3.9411,-1.1526,-.3891;-3.1539,-1.2163,.9425;-3.0892,-1.0959,-2.4452;-3.0577,-2.705,-1.6965;-4.8602,-1.7511,-.3535;-3.3296,-2.1485,1.504;-1.7866,-1.1607,.4775;-.4128,-1.2398,-1.2357;.2735,-.9693,-.0739;-4.2325,-.1102,-.5849;-3.3704,-.3724,1.6124;1.6652,-.7587,-.1604;2.5037,-.9962,.9323;2.2074,-.3149,-1.374;3.871,-.7558,.8155;2.0899,-1.3739,1.8649;3.5749,-.087,-1.4773;1.5448,-.1566,-2.2243;4.4141,-.2967,-.3823;4.518,-.9411,1.6755;3.9878,.2644,-2.4253;5.4865,-.1103,-.466;-.3604,-.5142,2.4899;-1.6753,1.4282,-.1863;-1.3563,-.5291,3.1805;.7025,-.1948,2.9542;-.4444,3.1754,-.1944;-1.2052,2.1629,-.8815;-2.0119,2.6256,-1.4729;-.5602,1.5972,-1.5706;.7464,2.6473,.4326;1.3843,2.1524,-.315;1.3291,3.466,.8819;.5285,1.9048,1.2333;-1.2592,3.9316,.7237;-.6709,4.7453,1.175;-2.1101,4.3869,.1927;-1.6698,3.3105,1.5545; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 117 C1[X(C14H22BN4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.98759999999993 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12;31,34,38,30/E:(2,3)(5,6);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;/rA:41nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHHHNCHHCHHHCHHH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;;s26;s26;;s27s30;s31;s31;s30;s34;s34;s34;s30;s38;s38;s38;/rC:-.5576,-.8874,1.0438;-1.6428,-1.3467,-.854;-2.9625,-1.6266,-1.4932;-3.9411,-1.1526,-.3891;-3.1539,-1.2163,.9425;-3.0892,-1.0959,-2.4452;-3.0577,-2.705,-1.6965;-4.8602,-1.7511,-.3535;-3.3296,-2.1485,1.504;-1.7866,-1.1607,.4775;-.4128,-1.2398,-1.2357;.2735,-.9693,-.0739;-4.2325,-.1102,-.5849;-3.3704,-.3724,1.6124;1.6652,-.7587,-.1604;2.5037,-.9962,.9323;2.2074,-.3149,-1.374;3.871,-.7558,.8155;2.0899,-1.3739,1.8649;3.5749,-.087,-1.4773;1.5448,-.1566,-2.2243;4.4141,-.2967,-.3823;4.518,-.9411,1.6755;3.9878,.2644,-2.4253;5.4865,-.1103,-.466;-.3604,-.5142,2.4899;-1.6753,1.4282,-.1863;-1.3563,-.5291,3.1805;.7025,-.1948,2.9542;-.4444,3.1754,-.1944;-1.2052,2.1629,-.8815;-2.0119,2.6256,-1.4729;-.5602,1.5972,-1.5706;.7464,2.6473,.4326;1.3843,2.1524,-.315;1.3291,3.466,.8819;.5285,1.9048,1.2333;-1.2592,3.9316,.7237;-.6709,4.7453,1.175;-2.1101,4.3869,.1927;-1.6698,3.3105,1.5545; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 1 14 12 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 1 2 0 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "39_TMA_a.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 13 15 15 16 16 17 17 18 18 20 20 22 26 26 27 27 30 30 30 31 31 34 34 34 38 38 38 10 12 26 3 10 11 4 6 7 5 8 13 9 10 14 12 15 27 16 17 18 19 20 21 22 23 22 24 25 28 29 28 31 31 34 38 32 33 35 36 37 39 40 41 1.3805 1.3952 1.5065 1.4928 1.352 1.2923 1.5496 1.0973 1.1016 1.5482 1.0974 1.1 1.1023 1.4453 1.099 1.3762 1.4102 3.0108 1.3976 1.4013 1.3932 1.088 1.3902 1.0895 1.393 1.0921 1.3955 1.0921 1.0917 1.2119 1.203 3.9074 1.1154 1.4408 1.4457 1.4418 1.1021 1.1004 1.1003 1.1007 1.1135 1.1008 1.1015 1.1156 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 4 12 12 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 28 13 13 28 26 31 31 34 27 27 27 30 30 32 30 30 30 35 35 36 30 30 30 39 39 40 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 13 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 27 27 27 28 30 30 30 31 31 31 31 31 31 34 34 34 34 34 34 38 38 38 38 38 38 12 26 26 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 27 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 28 29 29 28 31 31 27 34 38 38 30 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 100.9539 124.011 134.8772 110.6998 136.9228 112.3772 101.2929 112.5121 109.8175 113.4127 112.1107 107.6575 106.2102 112.6599 109.2894 112.0599 109.0771 107.493 113.0676 101.6937 113.1125 110.3207 107.9079 110.6663 109.6682 135.8746 114.3399 103.9773 113.0028 128.9174 118.0172 103.6265 121.247 118.8283 119.9219 119.5996 120.0693 120.3293 119.7898 119.1185 121.0915 120.7702 119.0914 120.1359 120.5728 119.2869 120.1394 119.3239 120.3439 120.3305 115.8712 123.496 120.6213 85.8398 127.7368 146.3653 64.5305 112.6464 111.9527 112.3904 112.8436 107.6095 107.3807 110.3296 110.5125 107.9806 110.3118 109.9606 113.2163 107.7591 107.5855 107.8187 110.2886 110.2649 112.9673 107.7538 107.6367 107.7436 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 12 12 26 26 10 10 26 26 10 10 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 3 5 8 4 4 9 9 14 14 2 2 1 1 11 11 4 4 12 12 17 17 12 12 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 29 13 31 13 13 13 28 28 28 34 34 34 38 38 38 31 31 31 38 38 38 31 31 31 34 34 34 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 12 12 12 12 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 26 26 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 10 10 10 10 12 12 12 12 26 26 26 26 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 13 13 13 10 10 10 10 10 10 12 12 15 15 15 15 27 27 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 28 28 28 28 31 31 31 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 38 38 38 38 38 38 2 5 2 5 11 15 11 15 28 29 28 29 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 27 27 27 1 2 1 2 1 2 1 15 16 17 16 17 28 31 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 27 27 26 26 30 32 33 30 32 33 27 32 33 27 32 33 35 36 37 35 36 37 39 40 41 39 40 41 -1.3331 -177.0115 174.6988 -0.9796 1.4231 178.4479 -173.9338 3.0909 3.7043 -175.0669 178.2026 -0.5686 16.3833 137.8085 -102.2991 -163.8092 -42.384 77.5085 -179.2647 -2.5658 0.8774 177.5764 -179.7591 0.0462 -23.3206 -146.3599 94.2192 -144.1134 92.8473 -26.5736 93.6988 -29.3406 -148.7615 -96.2102 22.0581 140.756 27.2059 145.4741 -95.8279 146.1089 -95.6229 23.075 -66.6496 49.0715 170.7845 162.9646 -12.5686 -76.8152 107.6516 42.5339 -132.9994 -0.9664 -178.3445 28.4502 -152.163 -154.6521 24.7346 -49.254 128.5845 -178.953 1.5218 1.6668 -177.8584 179.3068 -0.8382 -1.298 178.5569 -0.773 179.8007 178.7509 -0.6753 0.0236 -179.6434 -179.8284 0.5046 -0.4923 179.9802 178.9279 -0.5996 0.8688 -179.6036 -179.467 0.0606 -49.641 129.1682 131.5806 -45.3324 150.3003 28.3469 -87.6752 -33.594 -155.5474 88.4306 68.3899 -171.2019 -51.8546 -59.429 60.9792 -179.6735 57.2963 176.0118 -63.322 -175.1155 -56.4001 64.2661 -175.6516 -56.7674 63.8505 56.3931 175.2773 -64.1047 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00008 0.00049 0.00070 0.00170 0.00322 0.00359 0.00397 0.00494 0.00556 0.00586 0.00649 0.00845 0.01013 0.01283 0.01588 0.01697 0.01770 0.01830 0.01897 0.01945 0.02116 0.02376 0.02459 0.02553 0.02705 0.02743 0.02960 0.02965 0.03059 0.03695 0.03902 0.04216 0.04424 0.04558 0.04694 0.04899 0.05258 0.05618 0.06074 0.06097 0.06192 0.06234 0.06456 0.07057 0.07389 0.07837 0.08455 0.08589 0.09044 0.10892 0.11252 0.11571 0.12197 0.12303 0.12453 0.12746 0.13410 0.13640 0.15196 0.15598 0.16385 0.16873 0.16956 0.18083 0.18579 0.19229 0.19292 0.19681 0.20588 0.20681 0.21173 0.22591 0.22957 0.23182 0.24050 0.24499 0.27267 0.27440 0.28473 0.29700 0.30143 0.30250 0.30641 0.30917 0.31382 0.33035 0.33535 0.33808 0.33935 0.34044 0.34128 0.34138 0.34255 0.34367 0.34432 0.34881 0.34989 0.35202 0.35856 0.36395 0.36407 0.36637 0.37022 0.37383 0.38868 0.39023 0.39877 0.40952 0.42925 0.43200 0.44992 0.48617 0.49292 0.50232 0.51370 0.53725 0.63076 Angle between quadratic step and forces= 83.28 degrees. 1 2 0.00081048 0.00000035 0.00000018 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.60885 2.63658 2.84678 2.82093 2.55499 2.44213 2.92832 2.07353 2.08164 2.92560 2.07374 2.07862 2.08308 2.73121 2.07675 2.60073 2.66494 5.68968 2.64102 2.64816 2.63274 2.05595 2.62716 2.05888 2.63247 2.06370 2.63708 2.06381 2.06303 2.29024 2.27341 7.38396 2.10780 2.72277 2.73203 2.72455 2.08264 2.07954 2.07927 2.08010 2.10428 2.08017 2.08158 2.10824 1.76198 2.16440 2.35405 1.93208 2.38975 1.96135 1.76790 1.96371 1.91668 1.97943 1.95670 1.87898 1.85372 1.96629 1.90746 1.95582 1.90375 1.87611 1.97340 1.77489 1.97419 1.92546 1.88335 1.93149 1.91407 2.37146 1.99561 1.81475 1.97227 2.25003 2.05979 1.80862 2.11616 2.07395 2.09303 2.08741 2.09561 2.10014 2.09073 2.07901 2.11345 2.10784 2.07854 2.09677 2.10439 2.08195 2.09683 2.08259 2.10040 2.10016 2.02233 2.15541 2.10524 1.49819 2.22943 2.55456 1.12627 1.96605 1.95394 1.96158 1.96949 1.87814 1.87415 1.92561 1.92881 1.88462 1.92530 1.91917 1.97600 1.88075 1.87772 1.88179 1.92490 1.92449 1.97165 1.88066 1.87861 1.88048 -0.02327 -3.08943 3.04907 -0.01710 0.02484 3.11450 -3.03572 0.05395 0.06465 -3.05549 3.11022 -0.00992 0.28594 2.40521 -1.78546 -2.85901 -0.73974 1.35278 -3.12876 -0.04478 0.01531 3.09929 -3.13739 0.00081 -0.40702 -2.55446 1.64444 -2.51525 1.62049 -0.46380 1.63535 -0.51209 -2.59638 -1.67918 0.38499 2.45666 0.47483 2.53900 -1.67251 2.55008 -1.66893 0.40274 -1.16325 0.85646 2.98075 2.84427 -0.21936 -1.34068 1.87887 0.74236 -2.32128 -0.01687 -3.11270 0.49655 -2.65575 -2.69919 0.43170 -0.85964 2.24422 -3.12332 0.02656 0.02909 -3.10421 3.12949 -0.01463 -0.02266 3.11641 -0.01349 3.13811 3.11979 -0.01179 0.00041 -3.13537 -3.13860 0.00881 -0.00859 3.14125 3.12288 -0.01046 0.01516 -3.13467 -3.13229 0.00106 -0.86640 2.25441 2.29651 -0.79120 2.62323 0.49475 -1.53022 -0.58633 -2.71481 1.54340 1.19363 -2.98804 -0.90503 -1.03723 1.06429 -3.13589 1.00001 3.07199 -1.10518 -3.05634 -0.98437 1.12166 -3.06570 -0.99078 1.11440 0.98425 3.05917 -1.11884 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00002 0.00002 0.00004 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00005 0.00001 0.00001 -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 0.00292 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 -0.00042 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00006 0.00006 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00043 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00006 -0.00003 -0.00031 0.00017 0.00022 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0.00002 0.00002 0.00004 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00005 2.60886 2.63660 2.84678 2.82092 2.55499 2.44213 2.92832 2.07353 2.08164 2.92560 2.07374 2.07862 2.08308 2.73122 2.07675 2.60073 2.66494 5.69259 2.64102 2.64816 2.63274 2.05595 2.62716 2.05888 2.63247 2.06370 2.63708 2.06381 2.06302 2.29024 2.27340 7.38354 2.10779 2.72277 2.73203 2.72455 2.08264 2.07953 2.07927 2.08010 2.10428 2.08017 2.08158 2.10824 1.76198 2.16434 2.35411 1.93208 2.38975 1.96135 1.76791 1.96371 1.91667 1.97943 1.95670 1.87897 1.85372 1.96627 1.90747 1.95581 1.90377 1.87609 1.97340 1.77489 1.97419 1.92546 1.88334 1.93149 1.91407 2.37146 1.99562 1.81475 1.97226 2.25006 2.05977 1.80819 2.11617 2.07394 2.09302 2.08741 2.09561 2.10013 2.09073 2.07900 2.11345 2.10784 2.07853 2.09676 2.10440 2.08195 2.09683 2.08259 2.10040 2.10017 2.02230 2.15547 2.10521 1.49788 2.22960 2.55477 1.12590 1.96606 1.95393 1.96158 1.96949 1.87814 1.87416 1.92561 1.92881 1.88461 1.92531 1.91917 1.97600 1.88076 1.87772 1.88179 1.92490 1.92448 1.97165 1.88066 1.87861 1.88048 -0.02324 -3.08948 3.04911 -0.01713 0.02481 3.11452 -3.03575 0.05396 0.06459 -3.05552 3.11017 -0.00994 0.28592 2.40520 -1.78548 -2.85910 -0.73982 1.35269 -3.12883 -0.04479 0.01529 3.09933 -3.13732 0.00081 -0.40697 -2.55440 1.64452 -2.51521 1.62055 -0.46372 1.63540 -0.51203 -2.59630 -1.67924 0.38493 2.45661 0.47476 2.53892 -1.67258 2.55000 -1.66902 0.40266 -1.16310 0.85664 2.98093 2.84439 -0.21932 -1.34056 1.87892 0.74247 -2.32124 -0.01685 -3.11272 0.49614 -2.65614 -2.69955 0.43135 -0.85993 2.24538 -3.12329 0.02659 0.02911 -3.10420 3.12946 -0.01465 -0.02267 3.11640 -0.01350 3.13811 3.11979 -0.01179 0.00042 -3.13537 -3.13861 0.00880 -0.00860 3.14124 3.12288 -0.01047 0.01517 -3.13467 -3.13228 0.00106 -0.86645 2.25433 2.29682 -0.79295 2.62267 0.49420 -1.53077 -0.58429 -2.71276 1.54545 1.19367 -2.98801 -0.90502 -1.03720 1.06431 -3.13588 1.00002 3.07200 -1.10517 -3.05634 -0.98436 1.12166 -3.06575 -0.99083 1.11436 0.98419 3.05911 -1.11889 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.003241 0.000811 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.068189e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 13 15 15 16 16 17 17 18 18 20 20 22 26 26 27 27 30 30 30 31 31 34 34 34 38 38 38 10 12 26 3 10 11 4 6 7 5 8 13 9 10 14 12 15 27 16 17 18 19 20 21 22 23 22 24 25 28 29 28 31 31 34 38 32 33 35 36 37 39 40 41 1.3805 1.3952 1.5065 1.4928 1.352 1.2923 1.5496 1.0973 1.1016 1.5482 1.0974 1.1 1.1023 1.4453 1.099 1.3762 1.4102 3.0108 1.3976 1.4013 1.3932 1.088 1.3902 1.0895 1.393 1.0921 1.3955 1.0921 1.0917 1.2119 1.203 3.9074 1.1154 1.4408 1.4457 1.4418 1.1021 1.1004 1.1003 1.1007 1.1135 1.1008 1.1015 1.1156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 4 12 12 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 28 13 13 28 26 31 31 34 27 27 27 30 30 32 30 30 30 35 35 36 30 30 30 39 39 40 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 13 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 27 27 27 28 30 30 30 31 31 31 31 31 31 34 34 34 34 34 34 38 38 38 38 38 38 12 26 26 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 27 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 28 29 29 28 31 31 27 34 38 38 30 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 100.9539 124.011 134.8772 110.6998 136.9228 112.3772 101.2929 112.5121 109.8175 113.4127 112.1107 107.6575 106.2102 112.6599 109.2894 112.0599 109.0771 107.493 113.0676 101.6937 113.1125 110.3207 107.9079 110.6663 109.6682 135.8746 114.3399 103.9773 113.0028 128.9174 118.0172 103.6265 121.247 118.8283 119.9219 119.5996 120.0693 120.3293 119.7898 119.1185 121.0915 120.7702 119.0914 120.1359 120.5728 119.2869 120.1394 119.3239 120.3439 120.3305 115.8712 123.496 120.6213 85.8398 127.7368 146.3653 64.5305 112.6464 111.9527 112.3904 112.8436 107.6095 107.3807 110.3296 110.5125 107.9806 110.3118 109.9606 113.2163 107.7591 107.5855 107.8187 110.2886 110.2649 112.9673 107.7538 107.6367 107.7436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 12 12 26 26 10 10 26 26 10 10 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 3 5 8 4 4 9 9 14 14 2 2 1 1 11 11 4 4 12 12 17 17 12 12 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 29 13 31 13 13 13 28 28 28 34 34 34 38 38 38 31 31 31 38 38 38 31 31 31 34 34 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 12 12 12 12 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 26 26 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 10 10 10 10 12 12 12 12 26 26 26 26 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 13 13 13 10 10 10 10 10 10 12 12 15 15 15 15 27 27 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 28 28 28 28 31 31 31 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 38 38 38 38 38 2 5 2 5 11 15 11 15 28 29 28 29 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 27 27 27 1 2 1 2 1 2 1 15 16 17 16 17 28 31 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 27 27 26 26 30 32 33 30 32 33 27 32 33 27 32 33 35 36 37 35 36 37 39 40 41 39 40 -1.3331 -177.0115 174.6988 -0.9796 1.4231 178.4479 -173.9338 3.0909 3.7043 -175.0669 178.2026 -0.5686 16.3833 137.8085 -102.2991 -163.8092 -42.384 77.5085 -179.2647 -2.5658 0.8774 177.5764 -179.7591 0.0462 -23.3206 -146.3599 94.2192 -144.1134 92.8473 -26.5736 93.6988 -29.3406 -148.7615 -96.2102 22.0581 140.756 27.2059 145.4741 -95.8279 146.1089 -95.6229 23.075 -66.6496 49.0715 170.7845 162.9646 -12.5686 -76.8152 107.6516 42.5339 -132.9994 -0.9664 -178.3445 28.4502 -152.163 -154.6521 24.7346 -49.254 128.5845 -178.953 1.5218 1.6668 -177.8584 179.3068 -0.8382 -1.298 178.5569 -0.773 179.8007 178.7509 -0.6753 0.0236 -179.6434 -179.8284 0.5046 -0.4923 179.9802 178.9279 -0.5996 0.8688 -179.6036 -179.467 0.0606 -49.641 129.1682 131.5806 -45.3324 150.3003 28.3469 -87.6752 -33.594 -155.5474 88.4306 68.3899 -171.2019 -51.8546 -59.429 60.9792 -179.6735 57.2963 176.0118 -63.322 -175.1155 -56.4001 64.2661 -175.6516 -56.7674 63.8505 56.3931 175.2773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 395 A 376 A 376 629 395 70 69 1455.9583415016 41 41 41 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0350164110 0.000000 2.233918 0.000000 3.572994 1.492771 0.000000 3.683951 2.352783 1.549599 0.000000 2.619026 2.351098 2.477396 1.548161 0.000000 4.315734 2.164865 1.097265 2.226319 3.390445 0.000000 4.130829 2.134656 1.101555 2.213521 3.031509 1.775013 0.000000 4.605563 3.281094 2.217150 1.097376 2.208434 2.817971 2.441916 0.000000 3.080000 3.008024 3.064328 2.224689 1.102321 4.094098 3.259904 2.439455 0.000000 1.380546 1.352043 2.341624 2.322216 1.445295 3.200430 2.954140 3.238257 2.100126 0.000000 2.311150 1.292319 2.591653 3.629446 3.501240 2.940473 3.058499 4.562794 4.103585 2.197382 0.000000 1.395221 2.103170 3.594159 4.230296 3.583441 4.116619 4.091763 5.200428 4.106432 2.141159 1.376250 0.000000 4.094154 2.882306 2.176532 1.099959 2.172527 2.395717 3.057592 1.771950 3.055029 2.866130 4.036060 4.615556 0.000000 2.915527 3.164884 3.373981 2.222667 1.098969 4.131141 4.060502 2.825772 1.779842 2.101841 4.196566 4.059245 2.374902 0.000000 2.531292 3.430766 4.893397 5.624757 4.964837 5.285676 5.334221 6.603304 5.445204 3.533189 2.388755 1.410227 5.948466 5.352475 0.000000 3.065179 4.528449 6.013208 6.580621 5.661823 6.534264 6.384275 7.513294 5.973423 4.317404 3.642144 2.446760 6.961524 5.946064 1.397565 0.000000 3.717322 4.019823 5.334975 6.282904 5.909462 5.459905 5.791135 7.283864 6.504085 4.482729 2.782071 2.420396 6.491286 6.327155 1.401346 2.422974 0.000000 4.436359 5.791232 7.265279 7.914295 7.041067 7.693582 7.623385 8.865141 7.366281 5.682077 4.774159 3.711921 8.248905 7.295112 2.411972 1.393185 2.784953 0.000000 2.814249 4.618052 6.071820 6.442190 5.326631 6.743647 6.399461 7.305326 5.486489 4.122817 3.986893 2.687371 6.897222 5.557101 2.158829 1.087964 3.409659 2.157645 0.000000 4.906521 5.403701 6.716234 7.668716 7.239286 6.809133 7.133938 8.670820 7.798094 5.806832 4.158027 3.694209 7.858286 7.606851 2.415020 2.789311 1.390232 2.406666 3.877076 0.000000 3.954026 3.668080 4.796949 5.869779 5.764448 4.733338 5.287296 6.860467 6.451924 4.405163 2.445975 2.626920 6.005570 6.238995 2.153306 3.404123 1.089512 3.874340 4.301199 2.164291 0.000000 5.205820 6.165373 7.577406 8.398917 7.737939 7.822641 7.959597 9.387739 8.182485 6.319377 4.991717 4.206224 8.651046 8.036347 2.796276 2.422253 2.419434 1.393042 3.407684 1.395483 3.412584 0.000000 5.114993 6.672229 8.152784 8.709915 7.711719 8.652914 8.477786 9.629316 7.941803 6.421147 5.733875 4.590960 9.075868 7.909069 3.397350 2.147796 3.876953 1.092061 2.473611 3.399906 4.966274 2.158864 0.000000 5.832860 6.063745 7.263021 8.307913 8.033608 7.206567 7.680340 9.308191 8.649085 6.618219 4.800364 4.565897 8.432186 8.417342 3.401648 3.881402 2.147306 3.399639 4.969125 1.092119 2.487200 2.161146 4.307128 0.000000 6.278109 7.246197 8.645256 9.485360 8.824065 8.856166 9.013923 10.476661 9.260665 7.408899 6.055650 5.297873 9.719805 9.101266 3.887966 3.411381 3.408739 2.160779 4.308920 2.162833 4.316415 1.091706 2.492852 2.495141 0.000000 1.506453 3.676873 4.886024 4.638666 3.269701 5.669193 5.440717 5.464721 3.529771 2.549883 3.796012 2.679945 4.960951 3.138464 3.344703 3.295683 4.643620 4.557028 2.670947 5.604291 5.097182 5.576136 4.964300 6.608568 6.564093 0.000000 2.850359 2.854265 3.563226 3.440287 3.233250 3.670535 4.612523 4.503270 4.287968 2.674927 3.132663 3.091645 3.010847 3.057906 3.992760 4.959068 4.418611 6.044351 5.122114 5.614874 4.127194 6.332039 6.887419 6.199890 7.330550 3.558635 0.000000 2.309009 4.126401 5.062312 4.450989 2.951602 5.913702 5.604832 5.124400 3.054002 2.808940 4.571407 3.666151 4.756704 2.557328 4.510352 4.491281 5.786937 5.741804 3.784264 6.797554 6.145404 6.785644 6.077953 7.785506 7.765054 1.211944 3.907425 0.000000 2.391035 4.618410 5.938108 5.801491 4.467873 6.658976 6.486096 6.656307 4.709346 3.641786 4.459991 3.154884 6.073439 4.291847 3.308402 2.823984 4.583966 3.863692 2.121819 5.282132 5.246685 4.991920 4.092710 6.320131 5.881512 1.203035 4.260341 2.097954 0.000000 4.248829 4.724463 5.575549 5.567453 5.284046 5.504999 6.607954 6.617769 6.289126 4.588517 4.536486 4.208115 5.029707 4.940947 4.464151 5.230928 4.539345 5.924218 5.599999 5.333254 4.379425 5.974619 6.713230 5.752881 6.785682 4.563530 2.137262 5.093626 4.752603 0.000000 3.664802 3.536894 4.221698 4.326715 4.306234 4.076105 5.271904 5.381201 5.365829 3.637456 3.511716 3.556593 3.797380 4.163582 4.158727 5.198570 4.245913 6.096376 5.559642 5.316590 3.839990 6.154317 6.994846 5.740668 7.079501 4.387134 1.115397 4.875392 4.889828 1.440825 0.000000 4.559620 4.037082 4.357179 4.378530 4.679615 3.994410 5.436813 5.340529 5.778448 4.265035 4.189818 4.483642 3.633831 4.511418 5.166901 6.268328 5.143733 7.160863 6.630362 6.210434 4.577603 7.142995 8.079154 6.517536 8.045172 5.318808 1.789545 5.660059 5.909454 2.096165 1.102084 0.000000 3.606767 3.217475 4.021172 4.515296 4.578101 3.796496 4.976182 5.584122 5.581519 3.647555 2.860550 3.085797 4.168095 4.680611 3.534350 4.730484 3.369620 5.555674 5.258681 4.465891 2.816735 5.453723 6.539774 4.815757 6.379582 4.581061 1.785609 5.265746 5.027911 2.097174 1.100443 1.781663 0.000000 3.816841 4.828638 5.977524 6.089938 5.513634 6.083179 6.903026 7.169254 6.384515 4.573721 4.385986 3.682353 5.781830 5.240124 3.577195 4.075836 3.764664 4.635731 4.475127 4.373089 3.944352 4.773148 5.352188 4.934810 5.556975 3.931010 2.781008 4.697043 3.799736 1.445727 2.402129 3.352570 2.612069 0.000000 3.854588 4.658068 5.879057 6.268027 5.790059 5.924609 6.725642 7.364271 6.635339 4.653928 3.947732 3.322183 6.061447 5.718089 2.928694 3.566850 2.808306 3.989882 4.205369 3.341322 3.000407 3.896481 4.832405 3.846605 4.687322 4.245299 3.146758 5.188450 4.081935 2.098850 2.650727 3.619175 2.380311 1.100301 0.000000 4.747397 5.916709 7.070578 7.121922 6.482658 7.169493 7.998344 8.188505 7.322107 5.592589 5.446400 4.658241 6.772952 6.111640 4.364269 4.614423 4.489492 4.928317 4.996975 4.820033 4.776796 5.027231 5.497345 5.315694 5.647148 4.613232 3.784184 5.334395 4.253024 2.094820 3.351146 4.172981 3.616191 1.100744 1.777959 0.000000 3.001970 4.432089 5.664905 5.653039 4.835886 5.968488 6.534127 6.702345 5.602462 3.915090 4.107391 3.167633 5.480293 4.531072 3.213778 3.522423 3.813608 4.292437 3.686048 4.538154 4.151717 4.749178 4.920419 5.295589 5.615156 2.867184 2.664399 3.642521 2.720296 2.144605 2.746732 3.781092 3.023557 1.113539 1.786332 1.789346 0.000000 4.880339 5.522382 6.221698 5.854949 5.489891 6.218273 7.289524 6.813269 6.470186 5.125442 5.594608 5.196527 5.185552 4.875611 5.597543 6.203674 5.869447 6.949688 6.377106 6.660463 5.767691 7.161583 7.617395 7.134154 7.953420 4.867473 2.695985 5.093457 5.084298 1.441768 2.389112 2.664151 3.346960 2.399331 3.351494 2.634610 2.750177 0.000000 5.635371 6.494097 7.278119 6.922825 6.462182 7.285123 8.333616 7.879646 7.396029 6.050751 6.457534 5.925180 6.273620 5.802527 6.126527 6.565174 6.355122 7.142799 6.748574 6.957898 6.363382 7.328339 7.714297 7.398965 8.011468 5.430249 3.723547 5.684314 5.427352 2.095480 3.344096 3.647294 4.178640 2.638507 3.628647 2.392239 3.083915 1.100778 0.000000 5.563535 5.847013 6.303216 5.863192 5.748679 6.162635 7.400142 6.748002 6.776259 5.564265 6.048240 5.868647 5.033224 5.123924 6.391762 7.128202 6.572841 7.912522 7.322803 7.424536 6.312153 8.051859 8.632370 7.812437 8.852549 5.688496 3.014378 5.801906 6.043836 2.095756 2.630357 2.426180 3.646087 3.353166 4.178712 3.626506 3.769075 1.101525 1.778915 0.000000 4.372653 5.243150 5.944241 5.371733 4.803001 6.117879 6.977223 6.279996 5.705955 4.600521 5.483675 4.974360 4.779749 4.056971 5.533634 6.029278 6.062349 6.912331 6.014601 6.945597 6.052539 7.333285 7.508598 7.558210 8.185169 4.149389 2.563857 4.181464 4.457965 2.139768 2.732546 3.122770 3.732704 2.745331 3.763483 3.077363 2.629008 1.115631 1.788995 1.790816 0.000000 C14H22BN4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.98759999999993 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12;31,34,38,30/E:(2,3)(5,6);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;/rA:41nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHHHNCHHCHHHCHHH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;;s26;s26;;s27s30;s31;s31;s30;s34;s34;s34;s30;s38;s38;s38;/rC:-.5919,-.7984,1.1437;-1.68,-1.3822,-.7179;-3.0057,-1.6557,-1.3473;-3.9699,-1.0301,-.308;-3.2005,-1.0054,1.0352;-3.0954,-1.2128,-2.3472;-3.1538,-2.7425,-1.4488;-4.9187,-1.5757,-.2295;-3.4294,-1.8697,1.68;-1.8275,-1.0628,.5875;-.4423,-1.3739,-1.0896;.2451,-1.0281,.0514;-4.2057,.0021,-.6063;-3.3804,-.0916,1.6186;1.6466,-.8965,-.0338;2.4607,-1.07,1.0888;2.223,-.5984,-1.2759;3.8396,-.9104,.9703;2.0187,-1.3358,2.0468;3.6014,-.4499,-1.3799;1.578,-.4892,-2.1472;4.4177,-.5957,-.2575;4.4676,-1.0448,1.8536;4.0413,-.2118,-2.3507;5.499,-.4719,-.3424;-.3906,-.2989,2.5506;-1.5773,1.442,-.3173;-1.3929,-.1981,3.2245;.6824,.0099,2.9984;-.2586,3.1167,-.4729;-1.0632,2.0825,-1.072;-1.8391,2.5262,-1.7167;-.441,1.422,-1.6946;.8972,2.5922,.2192;1.5165,1.9969,-.4684;1.5164,3.4199,.5974;.6335,1.9414,1.0834;-1.043,3.997,.357;-.4185,4.8197,.7377;-1.8641,4.4413,-.2275;-1.4932,3.4794,1.2368; 0.4794859 0.2876983 0.2285068 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= 393 393 393 393 393 MxSgAt= 41 MxSgA2= 41. 1 open 1 1 1 -789.725499619761 -789.725499620 1 0.7594 7.809064550094e+02 -4.739385674013e+03 1.712830394293e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572541904 LenY= 1572385438 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. 0.7594 Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12380 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.26D-14 1.00D-09 XBig12= 2.26D+02 4.73D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.26D-14 1.00D-09 XBig12= 2.78D+01 9.28D-01. 123 vectors produced by pass 2 Test12= 4.26D-14 1.00D-09 XBig12= 7.22D-01 1.95D-01. 123 vectors produced by pass 3 Test12= 4.26D-14 1.00D-09 XBig12= 1.34D-02 1.55D-02. 123 vectors produced by pass 4 Test12= 4.26D-14 1.00D-09 XBig12= 1.61D-04 1.09D-03. 123 vectors produced by pass 5 Test12= 4.26D-14 1.00D-09 XBig12= 1.76D-06 1.15D-04. 123 vectors produced by pass 6 Test12= 4.26D-14 1.00D-09 XBig12= 1.54D-08 8.67D-06. 60 vectors produced by pass 7 Test12= 4.26D-14 1.00D-09 XBig12= 1.26D-10 1.18D-06. 10 vectors produced by pass 8 Test12= 4.26D-14 1.00D-09 XBig12= 9.82D-13 6.62D-08. 3 vectors produced by pass 9 Test12= 4.26D-14 1.00D-09 XBig12= 8.19D-15 5.78D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 934 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.38 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -789.7254996 0.759415 0. 0.750065 3.833E-9 9.95E-7 0.3510277 0.37062 -789.3548796 -789.3539354 -789.4262495 13.4887146,-5.4844057,-8.0043088,4.8460891,2.2093532,0.7525977 C01 [X(C14H22B1N4)] -1.3724309 -0.5500392 -0.6761013 0.5229625 0.0636067 0.0029085 0.1626823 0.0464428 0.0992333 0.0131443 0.1414826 0.6839044 0.5521289 0.126852 0.1167426 0.0987949 0.1773298 0.1199266 -0.1777168 0.0809943 0.5788616 -0.0003044 -0.0006692 -0.0031284 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AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12;31,34,38,30/E:(2,3)(5,6);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;/rA:41nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHHHNCHHCHHHCHHH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;;s26;s26;;s27s30;s31;s31;s30;s34;s34;s34;s30;s38;s38;s38;/rC:-.5576,-.8874,1.0438;-1.6428,-1.3467,-.854;-2.9625,-1.6266,-1.4932;-3.9411,-1.1526,-.3891;-3.1539,-1.2163,.9425;-3.0892,-1.0959,-2.4452;-3.0577,-2.705,-1.6965;-4.8602,-1.7511,-.3535;-3.3296,-2.1485,1.504;-1.7866,-1.1607,.4775;-.4128,-1.2398,-1.2357;.2735,-.9693,-.0739;-4.2325,-.1102,-.5849;-3.3704,-.3724,1.6124;1.6652,-.7587,-.1604;2.5037,-.9962,.9323;2.2074,-.3149,-1.374;3.871,-.7558,.8155;2.0899,-1.3739,1.8649;3.5749,-.087,-1.4773;1.5448,-.1566,-2.2243;4.4141,-.2967,-.3823;4.518,-.9411,1.6755;3.9878,.2644,-2.4253;5.4865,-.1103,-.466;-.3604,-.5142,2.4899;-1.6753,1.4282,-.1863;-1.3563,-.5291,3.1805;.7025,-.1948,2.9542;-.4444,3.1754,-.1944;-1.2052,2.1629,-.8815;-2.0119,2.6256,-1.4729;-.5602,1.5972,-1.5706;.7464,2.6473,.4326;1.3843,2.1524,-.315;1.3291,3.466,.8819;.5285,1.9048,1.2333;-1.2592,3.9316,.7237;-.6709,4.7453,1.175;-2.1101,4.3869,.1927;-1.6698,3.3105,1.5545; Gaussian 16 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 117 C1[X(C14H22BN4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.98759999999993 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12;31,34,38,30/E:(2,3)(5,6);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;/rA:41nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHHHNCHHCHHHCHHH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;;s26;s26;;s27s30;s31;s31;s30;s34;s34;s34;s30;s38;s38;s38;/rC:-.5576,-.8874,1.0438;-1.6428,-1.3467,-.854;-2.9625,-1.6266,-1.4932;-3.9411,-1.1526,-.3891;-3.1539,-1.2163,.9425;-3.0892,-1.0959,-2.4452;-3.0577,-2.705,-1.6965;-4.8602,-1.7511,-.3535;-3.3296,-2.1485,1.504;-1.7866,-1.1607,.4775;-.4128,-1.2398,-1.2357;.2735,-.9693,-.0739;-4.2325,-.1102,-.5849;-3.3704,-.3724,1.6124;1.6652,-.7587,-.1604;2.5037,-.9962,.9323;2.2074,-.3149,-1.374;3.871,-.7558,.8155;2.0899,-1.3739,1.8649;3.5749,-.087,-1.4773;1.5448,-.1566,-2.2243;4.4141,-.2967,-.3823;4.518,-.9411,1.6755;3.9878,.2644,-2.4253;5.4865,-.1103,-.466;-.3604,-.5142,2.4899;-1.6753,1.4282,-.1863;-1.3563,-.5291,3.1805;.7025,-.1948,2.9542;-.4444,3.1754,-.1944;-1.2052,2.1629,-.8815;-2.0119,2.6256,-1.4729;-.5602,1.5972,-1.5706;.7464,2.6473,.4326;1.3843,2.1524,-.315;1.3291,3.466,.8819;.5285,1.9048,1.2333;-1.2592,3.9316,.7237;-.6709,4.7453,1.175;-2.1101,4.3869,.1927;-1.6698,3.3105,1.5545; chk=39_TMA_a.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 1 14 12 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 1 2 0 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "39_TMA_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1014 A 897 A 897 1343 1014 70 69 1455.9583415016 41 41 41 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0350164110 0.000000 2.233918 0.000000 3.572994 1.492771 0.000000 3.683951 2.352783 1.549599 0.000000 2.619026 2.351098 2.477396 1.548161 0.000000 4.315734 2.164865 1.097265 2.226319 3.390445 0.000000 4.130829 2.134656 1.101555 2.213521 3.031509 1.775013 0.000000 4.605563 3.281094 2.217150 1.097376 2.208434 2.817971 2.441916 0.000000 3.080000 3.008024 3.064328 2.224689 1.102321 4.094098 3.259904 2.439455 0.000000 1.380546 1.352043 2.341624 2.322216 1.445295 3.200430 2.954140 3.238257 2.100126 0.000000 2.311150 1.292319 2.591653 3.629446 3.501240 2.940473 3.058499 4.562794 4.103585 2.197382 0.000000 1.395221 2.103170 3.594159 4.230296 3.583441 4.116619 4.091763 5.200428 4.106432 2.141159 1.376250 0.000000 4.094154 2.882306 2.176532 1.099959 2.172527 2.395717 3.057592 1.771950 3.055029 2.866130 4.036060 4.615556 0.000000 2.915527 3.164884 3.373981 2.222667 1.098969 4.131141 4.060502 2.825772 1.779842 2.101841 4.196566 4.059245 2.374902 0.000000 2.531292 3.430766 4.893397 5.624757 4.964837 5.285676 5.334221 6.603304 5.445204 3.533189 2.388755 1.410227 5.948466 5.352475 0.000000 3.065179 4.528449 6.013208 6.580621 5.661823 6.534264 6.384275 7.513294 5.973423 4.317404 3.642144 2.446760 6.961524 5.946064 1.397565 0.000000 3.717322 4.019823 5.334975 6.282904 5.909462 5.459905 5.791135 7.283864 6.504085 4.482729 2.782071 2.420396 6.491286 6.327155 1.401346 2.422974 0.000000 4.436359 5.791232 7.265279 7.914295 7.041067 7.693582 7.623385 8.865141 7.366281 5.682077 4.774159 3.711921 8.248905 7.295112 2.411972 1.393185 2.784953 0.000000 2.814249 4.618052 6.071820 6.442190 5.326631 6.743647 6.399461 7.305326 5.486489 4.122817 3.986893 2.687371 6.897222 5.557101 2.158829 1.087964 3.409659 2.157645 0.000000 4.906521 5.403701 6.716234 7.668716 7.239286 6.809133 7.133938 8.670820 7.798094 5.806832 4.158027 3.694209 7.858286 7.606851 2.415020 2.789311 1.390232 2.406666 3.877076 0.000000 3.954026 3.668080 4.796949 5.869779 5.764448 4.733338 5.287296 6.860467 6.451924 4.405163 2.445975 2.626920 6.005570 6.238995 2.153306 3.404123 1.089512 3.874340 4.301199 2.164291 0.000000 5.205820 6.165373 7.577406 8.398917 7.737939 7.822641 7.959597 9.387739 8.182485 6.319377 4.991717 4.206224 8.651046 8.036347 2.796276 2.422253 2.419434 1.393042 3.407684 1.395483 3.412584 0.000000 5.114993 6.672229 8.152784 8.709915 7.711719 8.652914 8.477786 9.629316 7.941803 6.421147 5.733875 4.590960 9.075868 7.909069 3.397350 2.147796 3.876953 1.092061 2.473611 3.399906 4.966274 2.158864 0.000000 5.832860 6.063745 7.263021 8.307913 8.033608 7.206567 7.680340 9.308191 8.649085 6.618219 4.800364 4.565897 8.432186 8.417342 3.401648 3.881402 2.147306 3.399639 4.969125 1.092119 2.487200 2.161146 4.307128 0.000000 6.278109 7.246197 8.645256 9.485360 8.824065 8.856166 9.013923 10.476661 9.260665 7.408899 6.055650 5.297873 9.719805 9.101266 3.887966 3.411381 3.408739 2.160779 4.308920 2.162833 4.316415 1.091706 2.492852 2.495141 0.000000 1.506453 3.676873 4.886024 4.638666 3.269701 5.669193 5.440717 5.464721 3.529771 2.549883 3.796012 2.679945 4.960951 3.138464 3.344703 3.295683 4.643620 4.557028 2.670947 5.604291 5.097182 5.576136 4.964300 6.608568 6.564093 0.000000 2.850359 2.854265 3.563226 3.440287 3.233250 3.670535 4.612523 4.503270 4.287968 2.674927 3.132663 3.091645 3.010847 3.057906 3.992760 4.959068 4.418611 6.044351 5.122114 5.614874 4.127194 6.332039 6.887419 6.199890 7.330550 3.558635 0.000000 2.309009 4.126401 5.062312 4.450989 2.951602 5.913702 5.604832 5.124400 3.054002 2.808940 4.571407 3.666151 4.756704 2.557328 4.510352 4.491281 5.786937 5.741804 3.784264 6.797554 6.145404 6.785644 6.077953 7.785506 7.765054 1.211944 3.907425 0.000000 2.391035 4.618410 5.938108 5.801491 4.467873 6.658976 6.486096 6.656307 4.709346 3.641786 4.459991 3.154884 6.073439 4.291847 3.308402 2.823984 4.583966 3.863692 2.121819 5.282132 5.246685 4.991920 4.092710 6.320131 5.881512 1.203035 4.260341 2.097954 0.000000 4.248829 4.724463 5.575549 5.567453 5.284046 5.504999 6.607954 6.617769 6.289126 4.588517 4.536486 4.208115 5.029707 4.940947 4.464151 5.230928 4.539345 5.924218 5.599999 5.333254 4.379425 5.974619 6.713230 5.752881 6.785682 4.563530 2.137262 5.093626 4.752603 0.000000 3.664802 3.536894 4.221698 4.326715 4.306234 4.076105 5.271904 5.381201 5.365829 3.637456 3.511716 3.556593 3.797380 4.163582 4.158727 5.198570 4.245913 6.096376 5.559642 5.316590 3.839990 6.154317 6.994846 5.740668 7.079501 4.387134 1.115397 4.875392 4.889828 1.440825 0.000000 4.559620 4.037082 4.357179 4.378530 4.679615 3.994410 5.436813 5.340529 5.778448 4.265035 4.189818 4.483642 3.633831 4.511418 5.166901 6.268328 5.143733 7.160863 6.630362 6.210434 4.577603 7.142995 8.079154 6.517536 8.045172 5.318808 1.789545 5.660059 5.909454 2.096165 1.102084 0.000000 3.606767 3.217475 4.021172 4.515296 4.578101 3.796496 4.976182 5.584122 5.581519 3.647555 2.860550 3.085797 4.168095 4.680611 3.534350 4.730484 3.369620 5.555674 5.258681 4.465891 2.816735 5.453723 6.539774 4.815757 6.379582 4.581061 1.785609 5.265746 5.027911 2.097174 1.100443 1.781663 0.000000 3.816841 4.828638 5.977524 6.089938 5.513634 6.083179 6.903026 7.169254 6.384515 4.573721 4.385986 3.682353 5.781830 5.240124 3.577195 4.075836 3.764664 4.635731 4.475127 4.373089 3.944352 4.773148 5.352188 4.934810 5.556975 3.931010 2.781008 4.697043 3.799736 1.445727 2.402129 3.352570 2.612069 0.000000 3.854588 4.658068 5.879057 6.268027 5.790059 5.924609 6.725642 7.364271 6.635339 4.653928 3.947732 3.322183 6.061447 5.718089 2.928694 3.566850 2.808306 3.989882 4.205369 3.341322 3.000407 3.896481 4.832405 3.846605 4.687322 4.245299 3.146758 5.188450 4.081935 2.098850 2.650727 3.619175 2.380311 1.100301 0.000000 4.747397 5.916709 7.070578 7.121922 6.482658 7.169493 7.998344 8.188505 7.322107 5.592589 5.446400 4.658241 6.772952 6.111640 4.364269 4.614423 4.489492 4.928317 4.996975 4.820033 4.776796 5.027231 5.497345 5.315694 5.647148 4.613232 3.784184 5.334395 4.253024 2.094820 3.351146 4.172981 3.616191 1.100744 1.777959 0.000000 3.001970 4.432089 5.664905 5.653039 4.835886 5.968488 6.534127 6.702345 5.602462 3.915090 4.107391 3.167633 5.480293 4.531072 3.213778 3.522423 3.813608 4.292437 3.686048 4.538154 4.151717 4.749178 4.920419 5.295589 5.615156 2.867184 2.664399 3.642521 2.720296 2.144605 2.746732 3.781092 3.023557 1.113539 1.786332 1.789346 0.000000 4.880339 5.522382 6.221698 5.854949 5.489891 6.218273 7.289524 6.813269 6.470186 5.125442 5.594608 5.196527 5.185552 4.875611 5.597543 6.203674 5.869447 6.949688 6.377106 6.660463 5.767691 7.161583 7.617395 7.134154 7.953420 4.867473 2.695985 5.093457 5.084298 1.441768 2.389112 2.664151 3.346960 2.399331 3.351494 2.634610 2.750177 0.000000 5.635371 6.494097 7.278119 6.922825 6.462182 7.285123 8.333616 7.879646 7.396029 6.050751 6.457534 5.925180 6.273620 5.802527 6.126527 6.565174 6.355122 7.142799 6.748574 6.957898 6.363382 7.328339 7.714297 7.398965 8.011468 5.430249 3.723547 5.684314 5.427352 2.095480 3.344096 3.647294 4.178640 2.638507 3.628647 2.392239 3.083915 1.100778 0.000000 5.563535 5.847013 6.303216 5.863192 5.748679 6.162635 7.400142 6.748002 6.776259 5.564265 6.048240 5.868647 5.033224 5.123924 6.391762 7.128202 6.572841 7.912522 7.322803 7.424536 6.312153 8.051859 8.632370 7.812437 8.852549 5.688496 3.014378 5.801906 6.043836 2.095756 2.630357 2.426180 3.646087 3.353166 4.178712 3.626506 3.769075 1.101525 1.778915 0.000000 4.372653 5.243150 5.944241 5.371733 4.803001 6.117879 6.977223 6.279996 5.705955 4.600521 5.483675 4.974360 4.779749 4.056971 5.533634 6.029278 6.062349 6.912331 6.014601 6.945597 6.052539 7.333285 7.508598 7.558210 8.185169 4.149389 2.563857 4.181464 4.457965 2.139768 2.732546 3.122770 3.732704 2.745331 3.763483 3.077363 2.629008 1.115631 1.788995 1.790816 0.000000 C14H22BN4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.98759999999993 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12;31,34,38,30/E:(2,3)(5,6);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;/rA:41nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHHHNCHHCHHHCHHH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;;s26;s26;;s27s30;s31;s31;s30;s34;s34;s34;s30;s38;s38;s38;/rC:-.5919,-.7984,1.1437;-1.68,-1.3822,-.7179;-3.0057,-1.6557,-1.3473;-3.9699,-1.0301,-.308;-3.2005,-1.0054,1.0352;-3.0954,-1.2128,-2.3472;-3.1538,-2.7425,-1.4488;-4.9187,-1.5757,-.2295;-3.4294,-1.8697,1.68;-1.8275,-1.0628,.5875;-.4423,-1.3739,-1.0896;.2451,-1.0281,.0514;-4.2057,.0021,-.6063;-3.3804,-.0916,1.6186;1.6466,-.8965,-.0338;2.4607,-1.07,1.0888;2.223,-.5984,-1.2759;3.8396,-.9104,.9703;2.0187,-1.3358,2.0468;3.6014,-.4499,-1.3799;1.578,-.4892,-2.1472;4.4177,-.5957,-.2575;4.4676,-1.0448,1.8536;4.0413,-.2118,-2.3507;5.499,-.4719,-.3424;-.3906,-.2989,2.5506;-1.5773,1.442,-.3173;-1.3929,-.1981,3.2245;.6824,.0099,2.9984;-.2586,3.1167,-.4729;-1.0632,2.0825,-1.072;-1.8391,2.5262,-1.7167;-.441,1.422,-1.6946;.8972,2.5922,.2192;1.5165,1.9969,-.4684;1.5164,3.4199,.5974;.6335,1.9414,1.0834;-1.043,3.997,.357;-.4185,4.8197,.7377;-1.8641,4.4413,-.2275;-1.4932,3.4794,1.2368; 0.4794859 0.2876983 0.2285068 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= 1004 1004 1004 1004 1004 MxSgAt= 41 MxSgA2= 41. 1 open 1 1 1 -790.167288800254 -790.365908274465 -0.198619474211 -790.571497351973 -0.205589077508 -790.571806319297 -0.000308967324 -790.571875025809 -0.000068706512 -790.571889398479 -0.000014372670 -790.571890318803 -0.000000920324 -790.571890618769 -0.000000299966 -790.571890710615 -0.000000091846 -790.571890742719 -0.000000032105 -790.571890755420 -0.000000012700 -790.571890757545 -0.000000002125 -790.571890757976 -0.000000000431 -790.571890758143 -0.000000000167 -790.571890758157 -0.000000000014 -790.571890758 15 0.7601 7.860875156488e+02 -4.746293219982e+03 1.713710488485e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570785738 LenY= 1569756528 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. 0.7601 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C C H H H H N N N H H C C C C H C H C H H H B H H H N C H H C H H H C H H H 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 1 14 13 1 1 13 1 1 1 13 1 1 1 -0.02271 -0.00856 0.00081 -0.00048 -0.00416 -0.00082 -0.00148 0.00005 0.00278 0.01774 0.00950 0.03061 0.00008 0.00180 -0.00989 0.00341 0.00464 -0.00383 -0.00085 -0.00356 -0.00068 0.00337 0.00045 0.00037 -0.00069 0.00988 0.00027 -0.00635 -0.00653 0.00091 -0.00009 0.00007 -0.00000 0.00401 -0.00001 0.00006 0.00006 -0.00013 0.00005 0.00005 0.00023 -25.53206 -9.61948 0.91348 -0.53698 -4.67961 -3.66778 -6.60941 0.21936 12.43188 5.73266 3.06902 9.89030 0.33553 8.03211 -11.11485 3.83251 5.21163 -4.30177 -3.78291 -4.00404 -3.05008 3.78693 2.02245 1.65237 -3.06809 14.17079 1.19795 -28.40562 -29.18207 0.29497 -0.10549 0.29554 -0.00620 4.50675 -0.05307 0.28698 0.25218 -0.14969 0.21102 0.21868 1.03005 -9.11048 -3.43247 0.32595 -0.19161 -1.66980 -1.30875 -2.35840 0.07827 4.43600 2.04556 1.09510 3.52911 0.11972 2.86606 -3.96605 1.36754 1.85964 -1.53498 -1.34984 -1.42874 -1.08834 1.35127 0.72166 0.58961 -1.09477 5.05649 0.42746 -10.13583 -10.41289 0.10525 -0.03764 0.10546 -0.00221 1.60812 -0.01894 0.10240 0.08998 -0.05341 0.07530 0.07803 0.36755 -8.51658 -3.20871 0.30470 -0.17912 -1.56095 -1.22344 -2.20466 0.07317 4.14683 1.91221 1.02372 3.29905 0.11192 2.67922 -3.70751 1.27839 1.73841 -1.43492 -1.26184 -1.33560 -1.01740 1.26318 0.67462 0.55117 -1.02340 4.72687 0.39959 -9.47509 -9.73409 0.09839 -0.03519 0.09858 -0.00207 1.50329 -0.01770 0.09573 0.08412 -0.04993 0.07039 0.07294 0.34359 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 -0.103624 0.032343 0.001015 0.002791 0.007354 0.000661 0.000523 0.001813 0.005086 -0.162962 -0.106512 -0.263409 0.001931 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23.23588 23.27509 23.29691 23.30627 23.38270 23.47367 23.53023 23.67389 23.72127 23.75799 23.76839 24.12208 32.55396 32.95306 33.20173 33.39734 2-A. -3.5542 -1.3748 -1.6509 4.1531 -93.4083 -120.2192 -123.0165 5.6985 3.0847 0.5865 18.8064 -8.0046 -10.8018 5.6985 3.0847 0.5865 -31.4605 -0.4783 -52.4438 -30.5979 -18.9752 -10.2558 4.3797 -2.9460 9.4000 -4.8484 -3709.2538 -2226.4221 -1164.7643 88.1865 15.5742 55.7451 53.7184 29.7918 -1.8187 -1047.2262 -804.6771 -574.1792 -19.0179 31.0640 3.6912 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-09-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-790.5718908 S2=0.760053 S2-1=0. S2A=0.750074 RMSD=7.010e-09 Dipole=-1.3791527,-0.5475781,-0.6840287 Quadrupole=13.5728485,-5.5916789,-7.9811696,5.0090964,2.4319678,0.710637 PG=C01 [X(C14H22B1N4)] 0 -0.5575648239 -0.8874109358 1.0438230117 0 -1.6428387586 -1.3466752865 -0.8539776902 0 -2.962483648 -1.6265955731 -1.4931549126 0 -3.9410532642 -1.1526453538 -0.3890582232 0 -3.1538813364 -1.2163139875 0.9425232878 0 -3.0891724932 -1.095921859 -2.4451659889 0 -3.0576790393 -2.7050225528 -1.6965177778 0 -4.8602222889 -1.7510571118 -0.3534828201 0 -3.329620655 -2.1485008329 1.5039984643 0 -1.7865815125 -1.1606722043 0.4774728733 0 -0.4128161013 -1.2398355475 -1.2357077775 0 0.2734975964 -0.9692636164 -0.0738871385 0 -4.2325340656 -0.1102446546 -0.5848909458 0 -3.370360371 -0.3724305196 1.6123974308 0 1.6652264527 -0.7586645058 -0.1603631937 0 2.5036512257 -0.9961848773 0.9322559252 0 2.2073567405 -0.3149116703 -1.3740138158 0 3.8709591631 -0.7557546361 0.8155175378 0 2.0899155494 -1.3739341838 1.8648835553 0 3.574878215 -0.0869677904 -1.477319101 0 1.544762561 -0.1565905651 -2.2242722048 0 4.4141299248 -0.2966826613 -0.382307776 0 4.5179872707 -0.9410816219 1.6755206026 0 3.9878148812 0.2643954453 -2.425344019 0 5.4865429546 -0.1102582995 -0.4659615126 0 -0.360410274 -0.5141791463 2.4899308444 0 -1.6752921659 1.4282042747 -0.1862817324 0 -1.3562764052 -0.5291475285 3.1804632414 0 0.7024644839 -0.1947639534 2.9542197913 0 -0.4444022374 3.1754112245 -0.1944077071 0 -1.2051904157 2.162930122 -0.881474516 0 -2.0118576117 2.6255694597 -1.4729487747 0 -0.5602170311 1.5972118429 -1.5706386552 0 0.746449532 2.6473012378 0.4325679778 0 1.3842869057 2.1524173301 -0.3150392226 0 1.3291262664 3.4659737423 0.8819011559 0 0.5285055001 1.9047889725 1.2332827944 0 -1.2591805637 3.9316124017 0.723737695 0 -0.670939423 4.7452934603 1.1749673896 0 -2.110137115 4.3868745231 0.1927327123 0 -1.6697996227 3.3104704383 1.5545252146