Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 44 45 264 (5D, 7F) def2SVP 93 93 C1[X(C8H22BN2)] C1[X(C8H22BN2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 134.90999999999997 0 2 AuxInfo=1/0/N:10,14,5,1,4,19,18;21,25,26,22/E:(1,2);(1,2,3)/CRV:7.4;/rA:33nCHHCCHHHHCHHHCHHHN4BHCNHHCCHHHHHHH/rB:s1;s1;;s1s4;s5;s5;s4;s4;;s10;s10;s10;;s14;s14;s14;s4s10s14;s1s18;;s20;s21;s21;s21;s22;s22;s25;s25;s25;s26;s26;s26;s19;/rC:1.7687,.8684,-.0276;2.3354,1.0726,-.9561;2.3827,1.2813,.7888;.1944,-.9619,-.4033;1.5831,-.6535,.1435;2.3349,-1.2649,-.3797;1.6399,-.9445,1.2053;.2076,-.93,-1.5023;-.2247,-1.9322,-.088;-1.8967,.26,-.7979;-2.504,-.6585,-.7304;-2.4905,1.1196,-.4625;-1.5853,.4384,-1.8338;-1.1066,-.0442,1.4556;-1.6864,.8295,1.776;-1.7172,-.9569,1.5613;-.2178,-.1202,2.0917;-.6944,.1504,.0452;.2707,1.4639,-.0955;-1.1171,3.7189,-.795;-1.1623,4.5658,-1.203;-.1569,5.5139,-1.3513;-1.8621,4.7625,-.3841;-1.6202,4.2291,-2.1388;.7772,5.3239,-2.4287;.4138,6.0964,-.1616;.2494,4.9865,-3.3326;1.2878,6.2717,-2.6618;1.5574,4.5704,-2.1875;.8701,7.0705,-.4001;-.3698,6.2607,.5912;1.1962,5.4609,.2988;.3266,1.5767,.9921; /usr/local/CompChem/Gaussian/g16/g16 Output=1N_TMA_add1.log chk=1N_TMA_add1.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 12 1 1 12 12 1 1 1 1 12 1 1 1 12 1 1 1 14 11 1 12 14 1 1 12 12 1 1 1 1 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 12.0000000 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 1 1 1 1 0 1 1 1 0 1 1 1 2 3 1 0 2 1 1 0 0 1 1 1 1 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 (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 1 1 1 1 4 4 4 4 5 5 10 10 10 10 14 14 14 14 18 19 19 20 21 21 21 22 22 25 25 25 26 26 26 2 3 5 19 5 8 9 18 6 7 11 12 13 18 15 16 17 18 19 20 33 21 22 23 24 25 26 27 28 29 30 31 32 1.1068 1.1018 1.5427 1.6134 1.524 1.0996 1.1029 1.4928 1.1012 1.1024 1.1032 1.0972 1.0964 1.4726 1.0964 1.1032 1.0956 1.4822 1.636 2.7387 1.0949 0.9411 1.3899 1.095 1.0948 1.4385 1.4424 1.0997 1.1015 1.1112 1.1018 1.0989 1.1081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 5 5 5 8 8 9 1 1 1 4 4 6 11 11 11 12 12 13 15 15 15 16 16 17 4 4 4 10 10 14 1 1 1 18 18 20 19 20 20 20 22 22 23 21 21 25 22 22 22 27 27 28 22 22 22 30 30 31 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 20 21 21 21 21 21 21 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 3 5 19 5 19 19 8 9 18 9 18 18 4 6 7 6 7 7 12 13 18 13 18 18 16 17 18 17 18 18 10 14 19 14 19 19 18 20 33 20 33 33 21 22 23 24 23 24 24 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 105.4919 109.6716 111.8414 110.7665 114.2191 104.899 109.9891 114.9418 106.4961 108.4095 106.6097 110.08 105.6304 114.3838 111.1625 109.8358 109.8237 106.0139 109.6123 110.4691 110.6397 108.3647 108.9731 108.7321 109.7925 108.3333 108.6984 109.6292 110.7133 109.6313 111.6878 110.7143 102.7759 109.1149 111.8799 110.5691 104.3448 141.7348 87.0709 112.5873 91.5642 101.2274 151.1654 128.7037 82.4247 96.5413 114.8066 114.9028 115.2924 117.3568 118.2737 114.4724 110.152 110.2326 112.5123 108.2103 107.9052 107.6892 110.0217 110.0764 112.9789 108.1423 107.7323 107.735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 19 19 19 2 2 2 3 3 3 5 5 5 8 8 8 9 9 9 18 18 18 5 5 5 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 4 4 4 10 10 10 14 14 14 1 18 33 19 19 19 20 20 23 23 24 24 21 21 21 26 26 26 21 21 21 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 5 5 5 5 5 5 5 5 5 19 19 19 19 19 19 19 19 19 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 4 6 7 4 6 7 4 6 7 18 20 33 18 20 33 18 20 33 1 6 7 1 6 7 1 6 7 10 14 19 10 14 19 10 14 19 4 14 19 4 14 19 4 14 19 4 10 19 4 10 19 4 10 19 1 20 33 1 20 33 1 20 33 21 21 21 22 23 24 25 26 25 26 25 26 27 28 29 27 28 29 30 31 32 30 31 32 -97.1112 23.7982 143.8158 146.8535 -92.2371 27.7805 23.151 144.0604 -95.922 118.5804 -46.0792 -150.5528 -121.6957 73.6447 -30.8289 -0.2303 -164.8899 90.6365 75.0801 -48.7453 -164.9629 -162.2507 73.9239 -42.2937 -40.0677 -163.893 79.8893 158.5825 -79.6039 38.4889 41.1711 162.9847 -78.9225 -76.2115 45.6022 163.6949 62.2803 -60.4509 176.8735 -177.1371 60.1317 -62.5439 -59.2076 178.0612 55.3856 175.3054 -61.3824 62.0752 -64.0197 59.2925 -177.2499 57.0573 -179.6305 -56.1729 -22.9648 146.8139 -110.3408 -142.9255 26.8532 129.6984 95.2302 -94.991 7.8542 11.3962 -152.4869 111.041 -30.1483 -145.9845 99.2709 80.6426 -63.247 -178.7402 37.3702 -41.5605 174.5499 41.2315 160.5744 -79.2064 -173.5371 -54.1942 66.025 -157.3355 -38.2556 82.2255 57.7711 176.8509 -62.668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 275 A 264 A 429 275 640.5427504323 33 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 38 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00093 0.00263 0.00350 0.00504 0.00605 0.00668 0.00727 0.00947 0.01184 0.01551 0.01881 0.02404 0.02601 0.03199 0.03522 0.04410 0.04605 0.04956 0.05069 0.05181 0.05718 0.05745 0.05849 0.05925 0.06053 0.06160 0.06800 0.07105 0.07159 0.07282 0.07393 0.07474 0.07588 0.07652 0.07702 0.07830 0.08225 0.08918 0.10638 0.11428 0.12195 0.12634 0.14762 0.15784 0.15934 0.15987 0.15998 0.16002 0.16003 0.16025 0.16048 0.16064 0.16108 0.16139 0.16289 0.16502 0.17473 0.18160 0.19102 0.20454 0.22433 0.27022 0.27088 0.29099 0.30200 0.31704 0.32867 0.32956 0.33225 0.33330 0.33338 0.33385 0.33475 0.33480 0.33501 0.33561 0.33592 0.33741 0.33818 0.33974 0.33996 0.34095 0.34218 0.34240 0.34475 0.35044 0.35687 0.36304 0.39586 0.41517 0.43483 0.51780 -3.40365616e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 2.09037 2.08475 2.91302 3.04521 2.87881 2.07784 2.08374 2.82280 2.08134 2.08336 2.08458 2.07360 2.07144 2.78705 2.07189 2.08453 2.07052 2.79711 3.09065 5.86746 2.29899 2.10454 2.73133 2.08130 2.08278 2.72679 2.73455 2.08278 2.08140 2.10546 2.08130 2.08104 2.10135 1.84216 1.91061 1.95680 1.93500 1.99213 1.82807 1.91913 2.00692 1.86006 1.88982 1.86239 1.92038 1.84064 1.99726 1.93882 1.91744 1.91776 1.85232 1.91325 1.92567 1.92996 1.89163 1.90118 1.90154 1.91653 1.89099 1.89728 1.91435 1.93204 1.91209 1.94453 1.93127 1.79905 1.90477 1.95315 1.92968 1.82523 2.14252 2.22055 1.73894 1.94011 1.54054 2.48933 1.96457 1.88343 1.89426 1.92066 1.92069 1.87777 1.95641 1.95090 1.95304 1.92277 1.92366 1.96359 1.87868 1.89046 1.88215 1.91968 1.91917 1.96713 1.87908 1.89035 1.88596 -1.65651 0.45278 2.54977 2.60136 -1.57253 0.52446 0.44475 2.55405 -1.63215 2.01204 0.05906 -1.97146 -2.17768 2.15252 0.12201 -0.05823 -2.01120 2.24147 1.30368 -0.85697 -2.88864 -2.84138 1.28116 -0.75050 -0.70849 -2.86914 1.38238 2.74314 -1.41758 0.64581 0.69305 2.81551 -1.40428 -1.35345 0.76901 2.83240 1.09492 -1.04286 3.09881 -3.08466 1.06074 -1.08077 -1.02430 3.12111 0.97959 3.05742 -1.08005 1.07546 -1.11931 1.02641 -3.10127 0.99403 3.13975 -0.98793 -0.35181 1.87659 -2.80299 -2.44321 -0.21481 1.38880 1.71269 -2.34210 -0.73849 0.12459 -1.87172 2.47115 -0.10145 -2.22423 2.02888 1.12613 -1.08279 -3.05557 1.01869 -0.98919 3.08508 0.99776 3.06840 -1.11349 -3.07766 -1.00702 1.09426 -3.08080 -1.01433 1.09104 0.99164 3.05811 -1.11970 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00030 -0.00024 0.00007 0.00013 0.00009 0.00007 0.00013 0.00009 0.00008 0.00015 0.00010 -0.00019 -0.00025 -0.00023 -0.00019 -0.00024 -0.00023 -0.00019 -0.00025 -0.00023 0.00019 -0.00007 -0.00009 0.00019 -0.00007 -0.00009 0.00020 -0.00006 -0.00008 -0.00055 -0.00039 -0.00057 0.00013 0.00014 0.00014 0.00018 0.00011 0.00022 0.00014 0.00013 0.00006 0.00011 0.00009 0.00010 0.00015 0.00013 0.00014 -0.00029 -0.00031 -0.00026 -0.00035 -0.00037 -0.00033 2.09036 2.08475 2.91303 3.04520 2.87881 2.07783 2.08373 2.82287 2.08134 2.08336 2.08458 2.07360 2.07144 2.78707 2.07189 2.08453 2.07052 2.79715 3.09045 5.86798 2.29902 2.10452 2.73139 2.08131 2.08278 2.72678 2.73454 2.08279 2.08140 2.10544 2.08130 2.08105 2.10134 1.84218 1.91064 1.95694 1.93497 1.99206 1.82799 1.91919 2.00688 1.86006 1.88982 1.86240 1.92035 1.84068 1.99726 1.93880 1.91744 1.91773 1.85234 1.91326 1.92566 1.92995 1.89164 1.90117 1.90155 1.91654 1.89100 1.89728 1.91436 1.93204 1.91207 1.94451 1.93124 1.79907 1.90474 1.95315 1.92973 1.82534 2.14237 2.22057 1.73864 1.94029 1.54060 2.48895 1.96462 1.88345 1.89429 1.92061 1.92066 1.87774 1.95644 1.95088 1.95309 1.92276 1.92365 1.96363 1.87868 1.89045 1.88214 1.91968 1.91917 1.96715 1.87907 1.89032 1.88598 -1.65658 0.45273 2.54972 2.60126 -1.57261 0.52438 0.44481 2.55412 -1.63208 2.01196 0.05937 -1.97110 -2.17768 2.15291 0.12245 -0.05837 -2.01096 2.24177 1.30380 -0.85687 -2.88853 -2.84124 1.28128 -0.75039 -0.70841 -2.86908 1.38244 2.74297 -1.41782 0.64563 0.69281 2.81521 -1.40453 -1.35369 0.76871 2.83216 1.09499 -1.04273 3.09889 -3.08459 1.06088 -1.08068 -1.02422 3.12125 0.97969 3.05723 -1.08030 1.07523 -1.11950 1.02616 -3.10150 0.99383 3.13949 -0.98817 -0.35162 1.87652 -2.80308 -2.44302 -0.21487 1.38871 1.71288 -2.34216 -0.73857 0.12404 -1.87210 2.47058 -0.10132 -2.22409 2.02903 1.12631 -1.08268 -3.05536 1.01883 -0.98905 3.08514 0.99787 3.06850 -1.11339 -3.07752 -1.00689 1.09441 -3.08109 -1.01464 1.09078 0.99128 3.05774 -1.12003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.001616 0.000417 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.421138e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 4 4 4 5 5 10 10 10 10 14 14 14 14 18 19 19 20 21 21 21 22 22 25 25 25 26 26 26 2 3 5 19 5 8 9 18 6 7 11 12 13 18 15 16 17 18 19 20 33 21 22 23 24 25 26 27 28 29 30 31 32 1.1062 1.1032 1.5415 1.6115 1.5234 1.0995 1.1027 1.4938 1.1014 1.1025 1.1031 1.0973 1.0962 1.4748 1.0964 1.1031 1.0957 1.4802 1.6355 3.1049 1.2166 1.1137 1.4454 1.1014 1.1022 1.443 1.4471 1.1022 1.1014 1.1142 1.1014 1.1012 1.112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 5 5 5 8 8 9 1 1 1 4 4 6 11 11 11 12 12 13 15 15 15 16 16 17 4 4 4 10 10 14 1 1 1 18 18 20 19 20 20 20 22 22 23 21 21 25 22 22 22 27 27 28 22 22 22 30 30 31 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 20 21 21 21 21 21 21 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 3 5 19 5 19 19 8 9 18 9 18 18 4 6 7 6 7 7 12 13 18 13 18 18 16 17 18 17 18 18 10 14 19 14 19 19 18 20 33 20 33 33 21 22 23 24 23 24 24 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 105.5479 109.47 112.1167 110.8675 114.1404 104.7407 109.9581 114.988 106.5736 108.279 106.7072 110.0294 105.461 114.4343 111.0862 109.8613 109.8793 106.1303 109.6213 110.333 110.5784 108.3822 108.9293 108.9504 109.8091 108.3456 108.7064 109.6841 110.6977 109.555 111.4131 110.6534 103.078 109.1353 111.9072 110.5626 104.5778 122.7573 127.2284 99.6339 111.1603 88.2665 142.628 112.5617 107.9124 108.5332 110.0457 110.0474 107.5882 112.0939 111.7781 111.9011 110.1664 110.2176 112.5056 107.6406 108.3151 107.8391 109.9897 109.9604 112.7084 107.6633 108.3091 108.0574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 19 19 19 2 2 2 3 3 3 5 5 5 8 8 8 9 9 9 18 18 18 5 5 5 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 4 4 4 10 10 10 14 14 14 1 18 33 19 19 19 20 20 23 23 24 24 21 21 21 26 26 26 21 21 21 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 5 5 5 5 5 5 5 5 5 19 19 19 19 19 19 19 19 19 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 4 6 7 4 6 7 4 6 7 18 20 33 18 20 33 18 20 33 1 6 7 1 6 7 1 6 7 10 14 19 10 14 19 10 14 19 4 14 19 4 14 19 4 14 19 4 10 19 4 10 19 4 10 19 1 20 33 1 20 33 1 20 33 21 21 21 22 23 24 25 26 25 26 25 26 27 28 29 27 28 29 30 31 32 30 31 -94.9109 25.9427 146.0912 149.0472 -90.0993 30.0492 25.4825 146.336 -93.5154 115.2812 3.3837 -112.9563 -124.7721 123.3305 6.9905 -3.3361 -115.2335 128.4265 74.6952 -49.1008 -165.5067 -162.7989 73.4051 -43.0008 -40.5936 -164.3896 79.2045 157.1703 -81.2215 37.0021 39.7089 161.3171 -80.4593 -77.5473 44.0609 162.2845 62.7343 -59.7515 177.5485 -176.7381 60.7761 -61.9238 -58.6879 178.8263 56.1263 175.1772 -61.8821 61.6193 -64.1319 58.8087 -177.6898 56.9535 179.8942 -56.6044 -20.1573 107.5207 -160.5995 -139.9856 -12.3076 79.5722 98.1297 -134.1922 -42.3124 7.1386 -107.2415 141.5863 -5.8127 -127.4392 116.2464 64.5225 -62.0392 -175.0714 58.3669 -56.6761 176.7622 57.1676 175.8066 -63.7984 -176.3372 -57.6982 62.6968 -176.5169 -58.1169 62.5122 56.8165 175.2166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0223554152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.90999999999997 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0.000000 4.554514 3.870674 5.332170 5.136020 5.433568 5.660073 6.452014 4.398116 6.095556 4.673136 5.538013 4.895318 3.733892 6.346429 6.500986 7.022771 6.798614 4.948194 4.175244 2.136470 1.445357 0.000000 5.641497 5.247682 6.300932 6.212336 6.672276 7.164308 7.552508 5.666145 7.134215 4.959286 5.862213 4.716786 4.203353 6.705560 6.518579 7.409472 7.305047 5.527850 4.734713 1.791031 1.101375 2.096040 0.000000 5.593361 5.241236 6.482233 5.464621 6.248800 6.663404 7.188899 4.745874 6.229004 4.093716 4.780915 4.084857 3.151898 6.244125 6.232299 6.729484 6.984866 4.961785 4.673621 1.798701 1.102160 2.096658 1.778031 0.000000 4.085117 3.383749 5.021689 4.206355 4.599625 4.661409 5.680776 3.303911 5.078194 4.179572 4.887413 4.712883 3.184735 5.857869 6.240483 6.399739 6.291360 4.383337 3.950125 2.737948 2.395841 1.442954 3.348221 2.633646 0.000000 4.134502 3.360169 4.660768 5.396343 5.306272 5.541620 6.247899 4.854908 6.457891 5.268350 6.252781 5.425157 4.513316 6.474515 6.588961 7.310146 6.726634 5.183974 4.009249 2.715384 2.394787 1.447061 2.643158 3.350494 2.394536 0.000000 4.890979 4.307979 5.901047 4.494934 5.174712 5.220711 6.242803 3.486618 5.200256 4.187479 4.704671 4.757790 3.108706 6.156563 6.551414 6.538736 6.723536 4.693033 4.596473 3.084213 2.638570 2.096051 3.626889 2.393455 1.102162 3.350786 0.000000 4.333659 3.440844 5.188207 4.640683 4.784036 4.605200 5.881488 3.723159 5.490758 5.076407 5.736679 5.695960 4.131310 6.540969 7.022624 7.083975 6.840975 5.080605 4.579869 3.754022 3.350594 2.096127 4.176196 3.627876 1.101428 2.640688 1.778671 0.000000 3.096981 2.560260 4.106593 3.124502 3.535149 3.712220 4.602138 2.303879 4.050900 3.329397 4.077408 3.964256 2.468065 4.799219 5.250636 5.361498 5.194021 3.327478 2.964782 2.603141 2.731039 2.134063 3.750140 3.067836 1.114160 2.720013 1.796632 1.790635 0.000000 4.366772 3.403123 4.825591 5.731548 5.454863 5.482629 6.418703 5.140825 6.778003 5.998003 6.930792 6.291845 5.218844 7.088817 7.324839 7.907125 7.232347 5.776164 4.619785 3.733500 3.348846 2.096824 3.636155 4.178411 2.631526 1.101376 3.628964 2.395481 3.052252 0.000000 4.974162 4.283565 5.371780 6.345771 6.254191 6.558809 7.137174 5.858378 7.413461 5.968834 6.987830 5.949880 5.254376 7.168603 7.138592 8.047591 7.437718 5.962096 4.699440 3.059318 2.640320 2.096354 2.407693 3.636230 3.346807 1.101239 4.176517 3.628328 3.740792 1.778142 0.000000 3.183016 2.548984 3.634384 4.710316 4.492890 4.862907 5.350337 4.365117 5.804272 4.708926 5.747150 4.842948 4.137799 5.591653 5.690299 6.499556 5.757996 4.401461 3.054917 2.568054 2.720904 2.138425 3.069667 3.738449 2.734476 1.111986 3.750551 3.084090 2.588889 1.794161 1.791199 0.000000 2.539481 3.225250 2.801503 3.512738 3.530113 4.531167 3.813718 3.950984 4.370174 3.080232 4.065662 2.856242 3.429684 2.759351 2.492564 3.823274 2.938105 2.364614 1.216574 3.300319 4.341822 4.730984 4.797226 5.039623 4.817958 4.435110 5.460435 5.523257 3.953114 5.182185 4.878843 3.435398 0.000000 C8H22BN2(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 0 134.90999999999997 AuxInfo=1/0/N:10,14,5,1,4,19,18;21,25,26,22/E:(1,2);(1,2,3)/CRV:7.4;/rA:33nCHHCCHHHHCHHHCHHHN4BHCNHHCCHHHHHHH/rB:s1;s1;;s1s4;s5;s5;s4;s4;;s10;s10;s10;;s14;s14;s14;s4s10s14;s1s18;;s20;s21;s21;s21;s22;s22;s25;s25;s25;s26;s26;s26;s19;/rC:.9443,1.7503,.6332;-.016,2.1511,.258;1.2615,2.442,1.4319;1.9051,.3187,-1.092;1.9741,1.7263,-.5135;1.7891,2.4667,-1.3077;2.9909,1.9278,-.1378;.9908,.2039,-1.6918;2.7668,.0288,-1.716;1.1729,-1.8964,-.3354;1.8165,-2.4152,-1.0658;1.0445,-2.5252,.5546;.1843,-1.7038,-.7681;3.1006,-.8709,.6793;2.9602,-1.486,1.576;3.7632,-1.3925,-.0318;3.5568,.0787,.9803;1.7772,-.6131,.0685;.8183,.2141,1.1033;-1.8023,-1.4243,.8058;-2.8267,-1.3841,.3707;-3.1362,-.0931,-.2007;-3.5443,-1.6246,1.1708;-2.9113,-2.1682,-.3993;-2.2933,.2167,-1.3301;-3.1099,.9555,.7962;-2.385,-.5675,-2.0991;-2.6037,1.1698,-1.7867;-1.2191,.307,-1.0485;-3.4098,1.9135,.343;-3.8265,.7275,1.6006;-2.1057,1.0857,1.2558;.9172,-.2195,2.2357; 1.5208396 0.5378110 0.4796796 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= 274 274 274 274 274 MxSgAt= 33 MxSgA2= 33. 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= 275 275 275 275 275 MxSgAt= 33 MxSgA2= 33. 1 0.7532 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 C H H C C H H H H C H H H C H H H N B H C N H H C C H H H H H H H 13 1 1 13 13 1 1 1 1 13 1 1 1 13 1 1 1 14 11 1 13 14 1 1 13 13 1 1 1 1 1 1 1 0.00279 0.00854 0.00307 0.00432 0.01934 0.00014 -0.00007 -0.00001 -0.00018 0.03604 0.00192 0.00036 0.00034 0.00816 -0.00007 0.00134 0.00017 0.02788 0.44503 0.00380 0.02007 0.00386 0.00046 -0.00019 -0.00021 -0.00024 -0.00000 0.00025 0.00056 0.00019 0.00000 0.00033 -0.00005 3.13212 38.18791 13.70477 4.85177 21.74125 0.64210 -0.31030 -0.04822 -0.79020 40.51814 8.58938 1.60485 1.49945 9.17536 -0.32077 5.98019 0.75164 9.00718 638.34033 16.97187 22.56715 1.24683 2.06141 -0.86882 -0.23791 -0.27112 -0.00032 1.13949 2.49721 0.83542 0.00916 1.47631 -0.23921 1.11762 13.62640 4.89020 1.73123 7.75782 0.22912 -0.11072 -0.01721 -0.28196 14.45788 3.06491 0.57265 0.53504 3.27400 -0.11446 2.13388 0.26820 3.21399 227.77570 6.05599 8.05252 0.44490 0.73556 -0.31002 -0.08489 -0.09674 -0.00011 0.40660 0.89107 0.29810 0.00327 0.52678 -0.08536 1.04476 12.73812 4.57142 1.61838 7.25210 0.21418 -0.10350 -0.01608 -0.26358 13.51540 2.86511 0.53532 0.50016 3.06057 -0.10700 1.99478 0.25072 3.00447 212.92741 5.66121 7.52759 0.41590 0.68761 -0.28981 -0.07936 -0.09044 -0.00011 0.38009 0.83298 0.27867 0.00305 0.49244 -0.07979 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 -0.001925 -0.007933 -0.003585 0.009271 0.018807 0.002153 0.003806 0.005609 0.005061 0.000405 0.001407 -0.004499 -0.003788 -0.001233 -0.000488 0.002812 0.002102 0.023653 0.130077 0.024162 0.036408 0.012817 0.002132 0.002218 0.003934 0.002809 0.002277 0.001943 0.004165 0.001689 0.001726 0.002814 -0.010943 0.012908 0.014060 0.006368 -0.009593 -0.006968 0.000344 -0.001827 -0.005448 -0.002630 0.007675 0.001254 0.011710 0.000195 0.001338 -0.000227 -0.001137 -0.003981 -0.007385 -0.110645 -0.008101 -0.013920 -0.004407 0.000185 -0.001722 -0.001342 -0.001828 -0.001810 -0.000831 -0.001348 -0.000921 -0.001417 -0.001708 -0.031238 -0.010983 -0.006127 -0.002783 0.000322 -0.011839 -0.002498 -0.001980 -0.000160 -0.002431 -0.008080 -0.002661 -0.007212 0.003594 -0.000105 0.000714 -0.001674 0.001879 -0.016268 -0.019431 -0.016062 -0.022488 -0.008410 -0.002317 -0.000496 -0.002592 -0.000981 -0.000466 -0.001112 -0.002816 -0.000768 -0.000309 -0.001106 0.042181 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 0.019439 0.003544 0.003599 0.001023 0.003835 0.003652 0.003347 0.001129 -0.000579 -0.014375 -0.004582 -0.004727 -0.007181 -0.006320 -0.003607 -0.003035 -0.001186 -0.015437 0.149824 0.014529 0.023678 0.008221 0.005047 0.005003 0.000515 -0.000004 -0.000219 -0.000907 -0.002865 -0.000479 0.000416 -0.001366 0.012227 0.013361 -0.000799 0.000735 -0.007774 -0.000647 -0.001456 0.002653 -0.006395 -0.001394 -0.004447 -0.001657 -0.001606 -0.004976 0.007913 0.004274 0.001425 0.006164 0.012222 0.208001 0.003493 0.003358 0.002169 -0.001744 0.003194 0.000784 -0.001186 0.002346 0.000665 0.002331 -0.000865 -0.001976 -0.002718 0.014240 0.010665 -0.007568 0.006548 -0.001448 0.000362 -0.001485 0.001111 -0.000609 -0.000226 0.004983 0.001761 0.000492 0.008368 -0.010636 -0.005450 -0.001131 -0.000014 -0.000819 0.091915 -0.000721 0.001393 0.001289 -0.003342 0.003564 -0.001136 0.000734 -0.000158 -0.000256 -0.000955 0.000205 -0.000178 0.000995 0.004712 -0.6677 0.1538 0.7284 -0.4904 0.6453 -0.5857 0.5601 0.7483 0.3554 -0.021 -0.0115 0.0325 -2.815 -1.549 4.364 -1.004 -0.553 1.557 -0.939 -0.517 1.456 1 C 13 -0.6017 0.332 0.7265 0.7858 0.0833 0.6128 0.1429 0.9396 -0.311 -0.0089 -0.0082 0.0171 -4.761 -4.365 9.126 -1.699 -1.557 3.256 -1.588 -1.456 3.044 2 H 1 0.4016 -0.498 0.7686 0.8834 -0.0107 -0.4686 0.2416 0.8671 0.4356 -0.0066 -0.004 0.0107 -3.543 -2.144 5.688 -1.264 -0.765 2.03 -1.182 -0.715 1.897 3 H 1 0.0067 0.9892 0.1467 0.5065 -0.1298 0.8524 0.8622 0.0685 -0.5019 -0.0098 -0.0041 0.0139 -1.315 -0.547 1.862 -0.469 -0.195 0.664 -0.439 -0.182 0.621 4 C 13 0.0333 -0.0989 0.9945 -0.1411 0.9847 0.1027 0.9894 0.1438 -0.0188 -0.0119 -0.0075 0.0194 -1.596 -1.004 2.6 -0.57 -0.358 0.928 -0.533 -0.335 0.867 5 C 13 -0.0615 0.4453 0.8933 -0.6498 0.6614 -0.3745 0.7576 0.6035 -0.2487 -0.0031 -0.0024 0.0055 -1.674 -1.282 2.956 -0.597 -0.458 1.055 -0.558 -0.428 0.986 6 H 1 -0.4763 0.8507 0.2224 -0.1894 -0.3463 0.9188 0.8586 0.3955 0.326 -0.0034 -0.0029 0.0064 -1.819 -1.572 3.391 -0.649 -0.561 1.21 -0.607 -0.524 1.131 7 H 1 -0.1125 0.9934 -0.0211 0.5349 0.0785 0.8413 0.8374 0.0833 -0.5402 -0.0056 -0.0043 0.0098 -2.968 -2.285 5.254 -1.059 -0.815 1.875 -0.99 -0.762 1.752 8 H 1 0.1706 0.6967 0.6968 -0.0751 0.7143 -0.6958 0.9825 -0.0664 -0.1742 -0.003 -0.0023 0.0053 -1.599 -1.254 2.853 -0.571 -0.447 1.018 -0.533 -0.418 0.952 9 H 1 0.7907 0.5275 0.3107 -0.118 -0.3667 0.9228 -0.6008 0.7663 0.2277 -0.0109 -0.0095 0.0204 -1.467 -1.274 2.741 -0.524 -0.454 0.978 -0.489 -0.425 0.914 10 C 13 -0.2942 -0.581 0.7589 0.6635 0.4474 0.5997 0.6879 -0.68 -0.2538 -0.0034 -0.0032 0.0065 -1.796 -1.697 3.493 -0.641 -0.605 1.246 -0.599 -0.566 1.165 11 H 1 0.5107 0.1006 0.8539 0.8183 0.248 -0.5186 -0.2639 0.9635 0.0444 -0.0081 -0.0049 0.013 -4.329 -2.622 6.951 -1.545 -0.935 2.48 -1.444 -0.874 2.319 12 H 1 0.72 0.6756 -0.159 0.5491 -0.4143 0.7258 -0.4245 0.6099 0.6692 -0.0094 -0.0049 0.0144 -5.03 -2.639 7.67 -1.795 -0.942 2.737 -1.678 -0.88 2.558 13 H 1 -0.2972 0.5453 0.7838 0.8218 0.564 -0.0808 -0.4861 0.6201 -0.6158 -0.0105 -0.0063 0.0169 -1.41 -0.852 2.262 -0.503 -0.304 0.807 -0.47 -0.284 0.754 14 C 13 -0.1193 0.6892 0.7147 0.8534 0.4391 -0.2809 0.5074 -0.5764 0.6405 -0.0053 -0.0038 0.009 -2.803 -2.001 4.804 -1.0 -0.714 1.714 -0.935 -0.668 1.603 15 H 1 0.3635 0.8568 0.3657 -0.396 -0.2132 0.8932 0.8432 -0.4695 0.2618 -0.0029 -0.002 0.0049 -1.551 -1.086 2.638 -0.554 -0.388 0.941 -0.518 -0.362 0.88 16 H 1 0.5469 0.6761 -0.4937 -0.4356 0.7334 0.5219 0.715 -0.0703 0.6956 -0.0049 -0.0033 0.0082 -2.63 -1.754 4.384 -0.938 -0.626 1.564 -0.877 -0.585 1.462 17 H 1 -0.3588 -0.3546 0.8634 0.2226 0.8658 0.4481 0.9065 -0.353 0.2317 -0.021 -0.0118 0.0328 -0.81 -0.454 1.265 -0.289 -0.162 0.451 -0.27 -0.152 0.422 18 N 14 -0.535 0.8155 0.2207 -0.353 -0.4531 0.8186 0.7676 0.3601 0.5303 -0.1841 -0.16 0.3441 -31.516 -27.393 58.909 -11.246 -9.775 21.02 -10.512 -9.137 19.65 19 B 11 -0.2211 0.4191 0.8806 -0.2852 0.8357 -0.4693 0.9326 0.355 0.0652 -0.0173 -0.0127 0.0299 -9.221 -6.752 15.973 -3.29 -2.409 5.699 -3.076 -2.252 5.328 20 H 1 -0.3628 0.9276 -0.0892 -0.082 0.0636 0.9946 0.9283 0.3681 0.053 -0.0233 -0.0227 0.046 -3.128 -3.043 6.171 -1.116 -1.086 2.202 -1.044 -1.015 2.059 21 C 13 0.0369 -0.3446 0.938 -0.383 0.8621 0.3317 0.923 0.3716 0.1001 -0.0088 -0.0076 0.0164 -0.339 -0.292 0.631 -0.121 -0.104 0.225 -0.113 -0.097 0.21 22 N 14 -0.3409 0.7073 0.6193 0.63 -0.3171 0.7089 0.6978 0.6318 -0.3375 -0.0052 -0.0024 0.0075 -2.76 -1.265 4.026 -0.985 -0.451 1.436 -0.921 -0.422 1.343 23 H 1 -0.4056 0.8478 -0.3415 -0.585 0.0463 0.8097 0.7023 0.5282 0.4772 -0.0056 -0.0026 0.0082 -2.962 -1.387 4.349 -1.057 -0.495 1.552 -0.988 -0.463 1.451 24 H 1 -0.1271 0.5065 0.8528 -0.009 0.8592 -0.5116 0.9919 0.0726 0.1046 -0.0034 -7.0E-4 0.0041 -0.454 -0.09 0.544 -0.162 -0.032 0.194 -0.151 -0.03 0.181 25 C 13 -0.1285 0.8191 -0.5591 0.2548 0.5721 0.7796 0.9584 -0.0422 -0.2822 -0.0023 -8.0E-4 0.0032 -0.312 -0.111 0.424 -0.111 -0.04 0.151 -0.104 -0.037 0.141 26 C 13 -0.2817 0.7737 0.5674 -0.4127 -0.6316 0.6563 0.8662 -0.0493 0.4973 -0.0018 -0.0018 0.0036 -0.985 -0.955 1.94 -0.351 -0.341 0.692 -0.329 -0.319 0.647 27 H 1 -0.0976 0.34 0.9354 0.3325 0.897 -0.2913 0.938 -0.2826 0.2006 -0.0013 -0.0011 0.0024 -0.68 -0.579 1.259 -0.243 -0.206 0.449 -0.227 -0.193 0.42 28 H 1 -0.2632 0.0756 0.9618 0.382 0.9236 0.0319 0.8859 -0.3758 0.272 -0.0035 -0.0026 0.0061 -1.883 -1.369 3.252 -0.672 -0.489 1.161 -0.628 -0.457 1.085 29 H 1 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0.7531 0.7532 0.7534 0.7536 0.7535 0.7534 0.7534 0.7535 0.7534 0.7534 0.7534 0.7534 0.7534 0.7534 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 0.7533 open 1 1 1 -451.919264119190 -451.919265244414 -0.000001125225 -451.919265314952 -0.000000070537 -451.919265317379 -0.000000002427 -451.919265318145 -0.000000000766 -451.919265318251 -0.000000000106 -451.919265318280 -0.000000000028 -451.919265318297 -0.000000000017 -451.919265318 8 0.7533 4.462889201479e+02 -2.376218404561e+03 8.117074294215e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572705456 LenY= 1572629390 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. 0.7533 (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 C H H C C H H H H C H H H C H H H N B H C N H H C C H H H H H H H 13 1 1 13 13 1 1 1 1 13 1 1 1 13 1 1 1 14 11 1 13 14 1 1 13 13 1 1 1 1 1 1 1 -0.02295 0.01464 0.00828 0.00006 0.00744 0.00008 -0.00022 0.00020 -0.00012 0.04136 0.00265 0.00034 0.00033 0.04510 0.00024 0.00396 0.00049 -0.01290 0.19775 0.00027 0.00871 0.00916 0.00019 0.00010 0.00539 0.00261 0.00002 0.00035 0.00009 0.00027 0.00004 0.00031 -0.00458 -25.80579 65.42784 36.99610 0.06924 8.36784 0.34501 -0.99086 0.87248 -0.52814 46.49481 11.83336 1.53322 1.49499 50.69602 1.06156 17.71090 2.19545 -4.16715 283.63902 1.22685 9.79415 2.96125 0.83099 0.44799 6.06344 2.93767 0.10078 1.56312 0.38725 1.20611 0.19384 1.37557 -20.46914 -9.20815 23.34628 13.20113 0.02471 2.98585 0.12311 -0.35357 0.31132 -0.18845 16.59050 4.22244 0.54709 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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)|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)|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) 0 2-A -451.9192653 0.75333 0. 0.750008 5.0E-9 8.174E-6 1.6852359,2.0353843,-3.7206202,2.4935565,-0.9033042,0.803936 C01 [X(C8H22B1N2)] -0.6409814 -1.8017652 -0.4327656 0.000007615 0.000024695 -0.000011415 0.000004501 -0.000002780 0.000000903 -0.000001352 -0.000002644 0.000001411 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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 0 134.90999999999997 AuxInfo=1/0/N:10,14,5,1,4,19,18;21,25,26,22/E:(1,2);(1,2,3)/CRV:7.4;/rA:33nCHHCCHHHHCHHHCHHHN4BHCNHHCCHHHHHHH/rB:s1;s1;;s1s4;s5;s5;s4;s4;;s10;s10;s10;;s14;s14;s14;s4s10s14;s1s18;;s20;s21;s21;s21;s22;s22;s25;s25;s25;s26;s26;s26;s19;/rC:1.6353,1.5139,.7188;2.0872,2.3099,.0976;2.2099,1.5115,1.6605;.4499,-.0282,-.7529;1.7647,.1601,-.0069;2.6076,.1006,-.7134;1.909,-.6631,.7121;.4217,.6274,-1.6351;.2449,-1.0604,-1.0823;-1.8452,.8195,-.5823;-2.2615,-.0527,-1.1142;-2.5895,1.2109,.1226;-1.5915,1.614,-1.2936;-.9756,-.6129,1.1467;-1.7071,-.2073,1.8555;-1.3974,-1.4966,.6388;-.0779,-.9014,1.7047;-.6316,.4401,.165;.0496,1.7241,.9148;-1.5229,4.0223,-.4586;-1.4196,4.8432,-1.2041;-.0614,4.9987,-1.6731;-1.7648,5.7759,-.7309;-2.0905,4.6321,-2.0527;.3971,3.8409,-2.4021;.8407,5.3517,-.5981;-.2741,3.6369,-3.2522;1.4048,4.0213,-2.8083;.4439,2.9274,-1.766;1.8528,5.5236,-.997;.5074,6.2855,-.1189;.903,4.5653,.1857;-.5354,1.9907,1.9476; 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 12 1 1 12 12 1 1 1 1 12 1 1 1 12 1 1 1 14 11 1 12 14 1 1 12 12 1 1 1 1 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 12.0000000 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 1 1 1 1 0 1 1 1 0 1 1 1 2 3 1 0 2 1 1 0 0 1 1 1 1 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 3.6000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "1N_TMA_add1.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 1 1 1 1 4 4 4 4 5 5 10 10 10 10 14 14 14 14 18 19 19 20 21 21 21 22 22 25 25 25 26 26 26 2 3 5 19 5 8 9 18 6 7 11 12 13 18 15 16 17 18 19 20 33 21 22 23 24 25 26 27 28 29 30 31 32 1.1062 1.1032 1.5415 1.6115 1.5234 1.0995 1.1027 1.4938 1.1014 1.1025 1.1031 1.0973 1.0962 1.4748 1.0964 1.1031 1.0957 1.4802 1.6355 3.1049 1.2166 1.1137 1.4454 1.1014 1.1022 1.443 1.4471 1.1022 1.1014 1.1142 1.1014 1.1012 1.112 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 5 5 5 5 8 8 9 1 1 1 4 4 6 11 11 11 12 12 13 15 15 15 16 16 17 4 4 4 10 10 14 1 1 1 18 18 20 19 20 20 20 22 22 23 21 21 25 22 22 22 27 27 28 22 22 22 30 30 31 1 1 1 1 1 1 4 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 19 19 19 2 2 2 3 3 3 5 5 5 8 8 8 9 9 9 18 18 18 5 5 5 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 4 4 4 10 10 10 14 14 14 1 18 33 19 19 19 20 20 23 23 24 24 21 21 21 26 26 26 21 21 21 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 5 5 5 5 5 5 5 5 5 19 19 19 19 19 19 19 19 19 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 4 6 7 4 6 7 4 6 7 18 20 33 18 20 33 18 20 33 1 6 7 1 6 7 1 6 7 10 14 19 10 14 19 10 14 19 4 14 19 4 14 19 4 14 19 4 10 19 4 10 19 4 10 19 1 20 33 1 20 33 1 20 33 21 21 21 22 23 24 25 26 25 26 25 26 27 28 29 27 28 29 30 31 32 30 31 32 -94.9109 25.9427 146.0912 149.0472 -90.0993 30.0492 25.4825 146.336 -93.5154 115.2812 3.3837 -112.9563 -124.7721 123.3305 6.9905 -3.3361 -115.2335 128.4265 74.6952 -49.1008 -165.5067 -162.7989 73.4051 -43.0008 -40.5936 -164.3896 79.2045 157.1703 -81.2215 37.0021 39.7089 161.3171 -80.4593 -77.5473 44.0609 162.2845 62.7343 -59.7515 177.5485 -176.7381 60.7761 -61.9238 -58.6879 178.8263 56.1263 175.1772 -61.8821 61.6193 -64.1319 58.8087 -177.6898 56.9535 179.8942 -56.6044 -20.1573 107.5207 -160.5995 -139.9856 -12.3076 79.5722 98.1297 -134.1922 -42.3124 7.1386 -107.2415 141.5863 -5.8127 -127.4392 116.2464 64.5225 -62.0392 -175.0714 58.3669 -56.6761 176.7622 57.1676 175.8066 -63.7984 -176.3372 -57.6982 62.6968 -176.5169 -58.1169 62.5122 56.8165 175.2166 -64.1543 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00091 0.00100 0.00276 0.00295 0.00402 0.00426 0.00470 0.00514 0.00596 0.00833 0.01279 0.01766 0.01789 0.02475 0.02797 0.03649 0.03784 0.03929 0.04095 0.04303 0.04445 0.04658 0.04750 0.04765 0.04793 0.05117 0.05282 0.05332 0.05560 0.05973 0.06089 0.06101 0.06296 0.06386 0.06457 0.06870 0.07280 0.07566 0.08420 0.09732 0.10154 0.10544 0.12629 0.12743 0.12940 0.13415 0.14058 0.14366 0.15341 0.15595 0.16084 0.16837 0.16881 0.17054 0.17548 0.17683 0.18561 0.19392 0.20219 0.20375 0.22062 0.22863 0.25564 0.25921 0.27110 0.29803 0.30698 0.31278 0.32086 0.32355 0.32835 0.33440 0.33582 0.33588 0.33790 0.33818 0.33841 0.33972 0.34013 0.34071 0.34121 0.34131 0.34182 0.34675 0.35256 0.35507 0.35633 0.35818 0.36077 0.38792 0.39859 0.39990 Angle between quadratic step and forces= 70.61 degrees. 1 2 0.00072299 0.00000076 0.00000029 0.00000001 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 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 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 2.09037 2.08475 2.91302 3.04521 2.87881 2.07784 2.08374 2.82280 2.08134 2.08336 2.08458 2.07360 2.07144 2.78705 2.07189 2.08453 2.07052 2.79711 3.09065 5.86746 2.29899 2.10454 2.73133 2.08130 2.08278 2.72679 2.73455 2.08278 2.08140 2.10546 2.08130 2.08104 2.10135 1.84216 1.91061 1.95680 1.93500 1.99213 1.82807 1.91913 2.00692 1.86006 1.88982 1.86239 1.92038 1.84064 1.99726 1.93882 1.91744 1.91776 1.85232 1.91325 1.92567 1.92996 1.89163 1.90118 1.90154 1.91653 1.89099 1.89728 1.91435 1.93204 1.91209 1.94453 1.93127 1.79905 1.90477 1.95315 1.92968 1.82523 2.14252 2.22055 1.73894 1.94011 1.54054 2.48933 1.96457 1.88343 1.89426 1.92066 1.92069 1.87777 1.95641 1.95090 1.95304 1.92277 1.92366 1.96359 1.87868 1.89046 1.88215 1.91968 1.91917 1.96713 1.87908 1.89035 1.88596 -1.65651 0.45278 2.54977 2.60136 -1.57253 0.52446 0.44475 2.55405 -1.63215 2.01204 0.05906 -1.97146 -2.17768 2.15252 0.12201 -0.05823 -2.01120 2.24147 1.30368 -0.85697 -2.88864 -2.84138 1.28116 -0.75050 -0.70849 -2.86914 1.38238 2.74314 -1.41758 0.64581 0.69305 2.81551 -1.40428 -1.35345 0.76901 2.83240 1.09492 -1.04286 3.09881 -3.08466 1.06074 -1.08077 -1.02430 3.12111 0.97959 3.05742 -1.08005 1.07546 -1.11931 1.02641 -3.10127 0.99403 3.13975 -0.98793 -0.35181 1.87659 -2.80299 -2.44321 -0.21481 1.38880 1.71269 -2.34210 -0.73849 0.12459 -1.87172 2.47115 -0.10145 -2.22423 2.02888 1.12613 -1.08279 -3.05557 1.01869 -0.98919 3.08508 0.99776 3.06840 -1.11349 -3.07766 -1.00702 1.09426 -3.08080 -1.01433 1.09104 0.99164 3.05811 -1.11970 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00074 0.00056 0.00061 0.00043 0.00013 0.00009 0.00011 0.00026 0.00022 0.00024 -0.00018 -0.00020 -0.00014 -0.00035 -0.00037 -0.00032 2.09036 2.08476 2.91303 3.04518 2.87881 2.07783 2.08373 2.82289 2.08134 2.08336 2.08458 2.07360 2.07143 2.78708 2.07189 2.08452 2.07052 2.79716 3.09037 5.86976 2.29902 2.10454 2.73136 2.08132 2.08278 2.72678 2.73452 2.08279 2.08140 2.10542 2.08130 2.08105 2.10134 1.84217 1.91066 1.95697 1.93495 1.99207 1.82795 1.91921 2.00687 1.86005 1.88982 1.86241 1.92034 1.84069 1.99727 1.93879 1.91744 1.91771 1.85234 1.91327 1.92567 1.92995 1.89164 1.90116 1.90154 1.91655 1.89101 1.89727 1.91435 1.93204 1.91206 1.94451 1.93123 1.79908 1.90472 1.95314 1.92976 1.82539 2.14235 2.22066 1.73882 1.94035 1.54024 2.48821 1.96473 1.88341 1.89427 1.92060 1.92064 1.87771 1.95649 1.95089 1.95312 1.92275 1.92364 1.96362 1.87867 1.89046 1.88215 1.91968 1.91917 1.96715 1.87907 1.89031 1.88599 -1.65656 0.45277 2.54976 2.60129 -1.57256 0.52443 0.44485 2.55418 -1.63201 2.01190 0.05904 -1.97090 -2.17772 2.15261 0.12267 -0.05844 -2.01129 2.24195 1.30382 -0.85687 -2.88853 -2.84121 1.28128 -0.75037 -0.70840 -2.86909 1.38243 2.74290 -1.41792 0.64557 0.69272 2.81509 -1.40461 -1.35378 0.76859 2.83207 1.09491 -1.04279 3.09881 -3.08467 1.06082 -1.08076 -1.02430 3.12119 0.97961 3.05706 -1.08048 1.07504 -1.11965 1.02599 -3.10168 0.99367 3.13931 -0.98835 -0.35155 1.87668 -2.80323 -2.44294 -0.21471 1.38856 1.71296 -2.34199 -0.73872 0.12517 -1.87117 2.47150 -0.10261 -2.22541 2.02777 1.12683 -1.08227 -3.05483 1.01926 -0.98858 3.08552 0.99789 3.06850 -1.11339 -3.07741 -1.00680 1.09450 -3.08098 -1.01453 1.09090 0.99128 3.05774 -1.12002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.003133 0.000723 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.734301e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 275 A 264 A 264 429 275 45 44 666.3292938122 33 33 33 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 -0.0265041383 0.000000 1.106176 0.000000 1.103202 1.759230 0.000000 2.439063 2.978425 3.360478 0.000000 1.541505 2.176368 2.191990 1.523400 0.000000 2.234705 2.410268 2.790008 2.161923 1.101397 0.000000 2.194198 3.041055 2.391469 2.162954 1.102466 1.761590 0.000000 2.792736 2.933800 3.852316 1.099545 2.161768 2.430099 3.063835 0.000000 3.435681 4.018080 4.242503 1.102666 2.226164 2.658231 2.479319 1.784773 0.000000 3.780034 4.260017 4.685384 2.452575 3.714500 4.512368 4.238861 2.506807 2.855265 0.000000 4.582430 5.095256 5.489896 2.735453 4.181128 4.887967 4.593630 2.816599 2.701601 1.103114 0.000000 4.277358 4.804201 5.048712 3.397007 4.481092 5.379722 4.908781 3.535148 3.826801 1.097304 1.798299 0.000000 3.804153 3.994111 4.815358 2.675149 3.877325 4.501040 4.632685 2.267772 3.251033 1.096161 1.805203 1.778841 0.000000 3.394523 4.361620 3.863196 2.445799 3.072027 4.099736 2.917589 3.350950 2.580358 2.407744 2.660648 2.641864 3.360535 0.000000 3.927627 4.880929 4.281970 3.389444 3.956908 5.030964 3.819894 4.172888 3.628918 2.648849 3.025010 2.406830 3.639726 1.096398 0.000000 4.273917 5.188882 4.806760 2.739548 3.627700 4.518740 3.410611 3.604296 2.418602 2.656294 2.429979 3.003003 3.667100 1.103086 1.799612 0.000000 3.120975 4.193139 3.325339 2.660934 2.729723 3.750033 2.233795 3.706894 2.810166 3.363804 3.665361 3.643177 4.196179 1.095672 1.777301 1.797639 0.000000 2.568724 3.300384 3.385047 1.493764 2.418737 3.373290 2.823354 2.093963 2.139039 1.474842 2.129719 2.104572 2.103985 1.480166 2.105692 2.135847 2.115902 0.000000 1.611454 2.272147 2.295203 2.451899 2.497426 3.439434 3.032698 2.800529 3.432164 2.578750 3.551752 2.802841 2.753605 2.562476 2.775169 3.541589 2.744688 1.635500 0.000000 4.201419 4.034197 4.972712 4.514985 5.092062 5.701357 5.924667 4.085434 5.417350 3.221368 4.192927 3.062618 2.549897 4.935704 4.824805 5.628342 5.568686 3.743676 3.104929 0.000000 4.910565 4.517775 5.699033 5.237282 5.788331 6.241106 6.713498 4.620478 6.134927 4.093623 4.968484 4.040094 3.234993 5.957485 5.911967 6.602225 6.577311 4.677823 4.046835 1.113673 0.000000 4.554514 3.870674 5.332170 5.136020 5.433568 5.660073 6.452014 4.398116 6.095556 4.673136 5.538013 4.895318 3.733892 6.346429 6.500986 7.022771 6.798614 4.948194 4.175244 2.136470 1.445357 0.000000 5.641497 5.247682 6.300932 6.212336 6.672276 7.164308 7.552508 5.666145 7.134215 4.959286 5.862213 4.716786 4.203353 6.705560 6.518579 7.409472 7.305047 5.527850 4.734713 1.791031 1.101375 2.096040 0.000000 5.593361 5.241236 6.482233 5.464621 6.248800 6.663404 7.188899 4.745874 6.229004 4.093716 4.780915 4.084857 3.151898 6.244125 6.232299 6.729484 6.984866 4.961785 4.673621 1.798701 1.102160 2.096658 1.778031 0.000000 4.085117 3.383749 5.021689 4.206355 4.599625 4.661409 5.680776 3.303911 5.078194 4.179572 4.887413 4.712883 3.184735 5.857869 6.240483 6.399739 6.291360 4.383337 3.950125 2.737948 2.395841 1.442954 3.348221 2.633646 0.000000 4.134502 3.360169 4.660768 5.396343 5.306272 5.541620 6.247899 4.854908 6.457891 5.268350 6.252781 5.425157 4.513316 6.474515 6.588961 7.310146 6.726634 5.183974 4.009249 2.715384 2.394787 1.447061 2.643158 3.350494 2.394536 0.000000 4.890979 4.307979 5.901047 4.494934 5.174712 5.220711 6.242803 3.486618 5.200256 4.187479 4.704671 4.757790 3.108706 6.156563 6.551414 6.538736 6.723536 4.693033 4.596473 3.084213 2.638570 2.096051 3.626889 2.393455 1.102162 3.350786 0.000000 4.333659 3.440844 5.188207 4.640683 4.784036 4.605200 5.881488 3.723159 5.490758 5.076407 5.736679 5.695960 4.131310 6.540969 7.022624 7.083975 6.840975 5.080605 4.579869 3.754022 3.350594 2.096127 4.176196 3.627876 1.101428 2.640688 1.778671 0.000000 3.096981 2.560260 4.106593 3.124502 3.535149 3.712220 4.602138 2.303879 4.050900 3.329397 4.077408 3.964256 2.468065 4.799219 5.250636 5.361498 5.194021 3.327478 2.964782 2.603141 2.731039 2.134063 3.750140 3.067836 1.114160 2.720013 1.796632 1.790635 0.000000 4.366772 3.403123 4.825591 5.731548 5.454863 5.482629 6.418703 5.140825 6.778003 5.998003 6.930792 6.291845 5.218844 7.088817 7.324839 7.907125 7.232347 5.776164 4.619785 3.733500 3.348846 2.096824 3.636155 4.178411 2.631526 1.101376 3.628964 2.395481 3.052252 0.000000 4.974162 4.283565 5.371780 6.345771 6.254191 6.558809 7.137174 5.858378 7.413461 5.968834 6.987830 5.949880 5.254376 7.168603 7.138592 8.047591 7.437718 5.962096 4.699440 3.059318 2.640320 2.096354 2.407693 3.636230 3.346807 1.101239 4.176517 3.628328 3.740792 1.778142 0.000000 3.183016 2.548984 3.634384 4.710316 4.492890 4.862907 5.350337 4.365117 5.804272 4.708926 5.747150 4.842948 4.137799 5.591653 5.690299 6.499556 5.757996 4.401461 3.054917 2.568054 2.720904 2.138425 3.069667 3.738449 2.734476 1.111986 3.750551 3.084090 2.588889 1.794161 1.791199 0.000000 2.539481 3.225250 2.801503 3.512738 3.530113 4.531167 3.813718 3.950984 4.370174 3.080232 4.065662 2.856242 3.429684 2.759351 2.492564 3.823274 2.938105 2.364614 1.216574 3.300319 4.341822 4.730984 4.797226 5.039623 4.817958 4.435110 5.460435 5.523257 3.953114 5.182185 4.878843 3.435398 0.000000 C8H22BN2(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 0 134.90999999999997 AuxInfo=1/0/N:10,14,5,1,4,19,18;21,25,26,22/E:(1,2);(1,2,3)/CRV:7.4;/rA:33nCHHCCHHHHCHHHCHHHN4BHCNHHCCHHHHHHH/rB:s1;s1;;s1s4;s5;s5;s4;s4;;s10;s10;s10;;s14;s14;s14;s4s10s14;s1s18;;s20;s21;s21;s21;s22;s22;s25;s25;s25;s26;s26;s26;s19;/rC:.9443,1.7503,.6332;-.016,2.1511,.258;1.2615,2.442,1.4319;1.9051,.3187,-1.092;1.9741,1.7263,-.5135;1.7891,2.4667,-1.3077;2.9909,1.9278,-.1378;.9908,.2039,-1.6918;2.7668,.0288,-1.716;1.1729,-1.8964,-.3354;1.8165,-2.4152,-1.0658;1.0445,-2.5252,.5546;.1843,-1.7038,-.7681;3.1006,-.8709,.6793;2.9602,-1.486,1.576;3.7632,-1.3925,-.0318;3.5568,.0787,.9803;1.7772,-.6131,.0685;.8183,.2141,1.1033;-1.8023,-1.4243,.8058;-2.8267,-1.3841,.3707;-3.1362,-.0931,-.2007;-3.5443,-1.6246,1.1708;-2.9113,-2.1682,-.3993;-2.2933,.2167,-1.3301;-3.1099,.9555,.7962;-2.385,-.5675,-2.0991;-2.6037,1.1698,-1.7867;-1.2191,.307,-1.0485;-3.4098,1.9135,.343;-3.8265,.7275,1.6006;-2.1057,1.0857,1.2558;.9172,-.2195,2.2357; 1.5208396 0.5378110 0.4796796 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= 275 275 275 275 275 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -451.919265318296 -451.919265318 1 0.7533 4.462889187383e+02 -2.376218408978e+03 8.117074352472e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572705456 LenY= 1572629390 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. 0.7533 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9947 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= 99 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= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 9.30D+01 2.06D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 6.08D+00 4.20D-01. 99 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 1.96D-01 7.47D-02. 99 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 2.58D-03 4.87D-03. 99 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 2.32D-05 4.36D-04. 99 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 2.93D-07 4.07D-05. 99 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 2.20D-09 3.13D-06. 36 vectors produced by pass 7 Test12= 1.95D-14 1.00D-09 XBig12= 1.49D-11 2.48D-07. 3 vectors produced by pass 8 Test12= 1.95D-14 1.00D-09 XBig12= 1.28D-13 2.51D-08. 1 vectors produced by pass 9 Test12= 1.95D-14 1.00D-09 XBig12= 1.00D-15 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 733 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.018 -0.073 119.473 -2.333 -0.084 111.256 125.408 -0.126 123.550 -0.803 -0.218 122.920 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 C H H C C H H H H C H H H C H H H N B H C N H H C C H H H H H H H 13 1 1 13 13 1 1 1 1 13 1 1 1 13 1 1 1 14 11 1 13 14 1 1 13 13 1 1 1 1 1 1 1 -0.02296 0.01464 0.00828 0.00006 0.00744 0.00008 -0.00022 0.00020 -0.00012 0.04136 0.00265 0.00034 0.00033 0.04510 0.00024 0.00396 0.00049 -0.01290 0.19775 0.00027 0.00871 0.00916 0.00019 0.00010 0.00539 0.00261 0.00002 0.00035 0.00009 0.00027 0.00004 0.00031 -0.00458 -25.80587 65.42791 36.99612 0.06923 8.36787 0.34500 -0.99087 0.87249 -0.52814 46.49481 11.83335 1.53323 1.49498 50.69603 1.06155 17.71090 2.19544 -4.16717 283.63902 1.22687 9.79413 2.96125 0.83099 0.44799 6.06346 2.93769 0.10077 1.56311 0.38723 1.20611 0.19383 1.37556 -20.46910 -9.20818 23.34631 13.20113 0.02470 2.98586 0.12310 -0.35357 0.31132 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839.60 997.39 1133.97 1208.28 1232.70 1259.47 1308.78 1384.00 1425.29 1458.33 1496.91 1505.98 1545.80 1549.72 1570.85 1573.79 1596.85 1617.61 1619.12 1638.60 1687.01 1752.69 1759.01 1790.40 1840.67 1868.00 1882.16 1928.92 1929.36 1936.53 2001.62 2051.23 2052.76 2060.02 2086.17 2093.58 2095.12 2097.64 2101.51 2109.47 2115.28 2126.64 2131.74 2134.87 2139.11 2142.28 2157.32 2165.63 2166.31 3665.77 4222.83 4236.49 4267.95 4340.93 4375.36 4382.75 4402.66 4416.51 4422.49 4426.28 4428.88 4439.89 4482.01 4499.32 4502.38 4510.78 4524.29 4548.79 4557.18 4606.57 4616.99 0.303603 0.318718 0.319662 0.259553 -451.615663 -451.600547 -451.599603 -451.659712 199.999 54.809 126.510 0.000 0.000 1.377 0.889 2.981 41.066 0.889 2.981 31.083 198.221 48.847 52.983 1 0.593 1.984 6.003 2 0.594 1.981 5.275 3 0.595 1.979 4.950 4 0.597 1.972 4.350 5 0.598 1.968 4.108 6 0.599 1.964 3.959 7 0.605 1.946 3.372 8 0.653 1.791 1.860 9 0.667 1.751 1.680 10 0.670 1.740 1.638 11 0.674 1.728 1.595 12 0.681 1.707 1.523 13 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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)|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) 0 2-A -451.9192653 0.75333 0. 0.750008 1.229E-9 8.174E-6 0.3036025 0.3187179 -451.6005474 -451.5996032 -451.6597123 1.6852351,2.0353845,-3.7206196,2.4935563,-0.9033042,0.8039355 C01[X(C8H22B1N2)] -0.6409814 -1.8017652 -0.4327656 -0.2081724 0.0259004 0.0418358 0.1148681 -0.0253651 -0.085729 0.0116364 -0.0834806 0.0061856 -0.0301241 -0.0965655 0.0509926 -0.0878824 -0.0548074 0.0344337 0.0984313 0.0678155 -0.0179253 -0.0639809 -0.0003449 -0.1164382 0.0219938 0.0048078 0.0092182 -0.1422303 -0.0265607 -0.080054 0.3265873 -0.0390197 -0.1335552 -0.0401996 0.2488209 0.0726713 -0.1212844 0.0865595 0.1750769 0.0458408 0.0336582 -0.0156991 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134.90999999999997 AuxInfo=1/0/N:10,14,5,1,4,19,18;21,25,26,22/E:(1,2);(1,2,3)/CRV:7.4;/rA:33nCHHCCHHHHCHHHCHHHN4BHCNHHCCHHHHHHH/rB:s1;s1;;s1s4;s5;s5;s4;s4;;s10;s10;s10;;s14;s14;s14;s4s10s14;s1s18;;s20;s21;s21;s21;s22;s22;s25;s25;s25;s26;s26;s26;s19;/rC:1.6353,1.5139,.7188;2.0872,2.3099,.0976;2.2099,1.5115,1.6605;.4499,-.0282,-.7529;1.7647,.1601,-.0069;2.6076,.1006,-.7134;1.909,-.6631,.7121;.4217,.6274,-1.6351;.2449,-1.0604,-1.0823;-1.8452,.8195,-.5823;-2.2615,-.0527,-1.1142;-2.5895,1.2109,.1226;-1.5915,1.614,-1.2936;-.9756,-.6129,1.1467;-1.7071,-.2073,1.8555;-1.3974,-1.4966,.6388;-.0779,-.9014,1.7047;-.6316,.4401,.165;.0496,1.7241,.9148;-1.5229,4.0223,-.4586;-1.4196,4.8432,-1.2041;-.0614,4.9987,-1.6731;-1.7648,5.7759,-.7309;-2.0905,4.6321,-2.0527;.3971,3.8409,-2.4021;.8407,5.3517,-.5981;-.2741,3.6369,-3.2522;1.4048,4.0213,-2.8083;.4439,2.9274,-1.766;1.8528,5.5236,-.997;.5074,6.2855,-.1189;.903,4.5653,.1857;-.5354,1.9907,1.9476; Gaussian 16 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C8H22BN2)] 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 0 134.90999999999997 AuxInfo=1/0/N:10,14,5,1,4,19,18;21,25,26,22/E:(1,2);(1,2,3)/CRV:7.4;/rA:33nCHHCCHHHHCHHHCHHHN4BHCNHHCCHHHHHHH/rB:s1;s1;;s1s4;s5;s5;s4;s4;;s10;s10;s10;;s14;s14;s14;s4s10s14;s1s18;;s20;s21;s21;s21;s22;s22;s25;s25;s25;s26;s26;s26;s19;/rC:1.6353,1.5139,.7188;2.0872,2.3099,.0976;2.2099,1.5115,1.6605;.4499,-.0282,-.7529;1.7647,.1601,-.0069;2.6076,.1006,-.7134;1.909,-.6631,.7121;.4217,.6274,-1.6351;.2449,-1.0604,-1.0823;-1.8452,.8195,-.5823;-2.2615,-.0527,-1.1142;-2.5895,1.2109,.1226;-1.5915,1.614,-1.2936;-.9756,-.6129,1.1467;-1.7071,-.2073,1.8555;-1.3974,-1.4966,.6388;-.0779,-.9014,1.7047;-.6316,.4401,.165;.0496,1.7241,.9148;-1.5229,4.0223,-.4586;-1.4196,4.8432,-1.2041;-.0614,4.9987,-1.6731;-1.7648,5.7759,-.7309;-2.0905,4.6321,-2.0527;.3971,3.8409,-2.4021;.8407,5.3517,-.5981;-.2741,3.6369,-3.2522;1.4048,4.0213,-2.8083;.4439,2.9274,-1.766;1.8528,5.5236,-.997;.5074,6.2855,-.1189;.903,4.5653,.1857;-.5354,1.9907,1.9476; chk=1N_TMA_add1.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 12 1 1 12 12 1 1 1 1 12 1 1 1 12 1 1 1 14 11 1 12 14 1 1 12 12 1 1 1 1 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 12.0000000 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 1 1 1 1 0 1 1 1 0 1 1 1 2 3 1 0 2 1 1 0 0 1 1 1 1 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 3.6000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "1N_TMA_add1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 726 A 649 A 649 935 726 45 44 666.3292938122 33 33 33 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 -0.0265041383 0.000000 1.106176 0.000000 1.103202 1.759230 0.000000 2.439063 2.978425 3.360478 0.000000 1.541505 2.176368 2.191990 1.523400 0.000000 2.234705 2.410268 2.790008 2.161923 1.101397 0.000000 2.194198 3.041055 2.391469 2.162954 1.102466 1.761590 0.000000 2.792736 2.933800 3.852316 1.099545 2.161768 2.430099 3.063835 0.000000 3.435681 4.018080 4.242503 1.102666 2.226164 2.658231 2.479319 1.784773 0.000000 3.780034 4.260017 4.685384 2.452575 3.714500 4.512368 4.238861 2.506807 2.855265 0.000000 4.582430 5.095256 5.489896 2.735453 4.181128 4.887967 4.593630 2.816599 2.701601 1.103114 0.000000 4.277358 4.804201 5.048712 3.397007 4.481092 5.379722 4.908781 3.535148 3.826801 1.097304 1.798299 0.000000 3.804153 3.994111 4.815358 2.675149 3.877325 4.501040 4.632685 2.267772 3.251033 1.096161 1.805203 1.778841 0.000000 3.394523 4.361620 3.863196 2.445799 3.072027 4.099736 2.917589 3.350950 2.580358 2.407744 2.660648 2.641864 3.360535 0.000000 3.927627 4.880929 4.281970 3.389444 3.956908 5.030964 3.819894 4.172888 3.628918 2.648849 3.025010 2.406830 3.639726 1.096398 0.000000 4.273917 5.188882 4.806760 2.739548 3.627700 4.518740 3.410611 3.604296 2.418602 2.656294 2.429979 3.003003 3.667100 1.103086 1.799612 0.000000 3.120975 4.193139 3.325339 2.660934 2.729723 3.750033 2.233795 3.706894 2.810166 3.363804 3.665361 3.643177 4.196179 1.095672 1.777301 1.797639 0.000000 2.568724 3.300384 3.385047 1.493764 2.418737 3.373290 2.823354 2.093963 2.139039 1.474842 2.129719 2.104572 2.103985 1.480166 2.105692 2.135847 2.115902 0.000000 1.611454 2.272147 2.295203 2.451899 2.497426 3.439434 3.032698 2.800529 3.432164 2.578750 3.551752 2.802841 2.753605 2.562476 2.775169 3.541589 2.744688 1.635500 0.000000 4.201419 4.034197 4.972712 4.514985 5.092062 5.701357 5.924667 4.085434 5.417350 3.221368 4.192927 3.062618 2.549897 4.935704 4.824805 5.628342 5.568686 3.743676 3.104929 0.000000 4.910565 4.517775 5.699033 5.237282 5.788331 6.241106 6.713498 4.620478 6.134927 4.093623 4.968484 4.040094 3.234993 5.957485 5.911967 6.602225 6.577311 4.677823 4.046835 1.113673 0.000000 4.554514 3.870674 5.332170 5.136020 5.433568 5.660073 6.452014 4.398116 6.095556 4.673136 5.538013 4.895318 3.733892 6.346429 6.500986 7.022771 6.798614 4.948194 4.175244 2.136470 1.445357 0.000000 5.641497 5.247682 6.300932 6.212336 6.672276 7.164308 7.552508 5.666145 7.134215 4.959286 5.862213 4.716786 4.203353 6.705560 6.518579 7.409472 7.305047 5.527850 4.734713 1.791031 1.101375 2.096040 0.000000 5.593361 5.241236 6.482233 5.464621 6.248800 6.663404 7.188899 4.745874 6.229004 4.093716 4.780915 4.084857 3.151898 6.244125 6.232299 6.729484 6.984866 4.961785 4.673621 1.798701 1.102160 2.096658 1.778031 0.000000 4.085117 3.383749 5.021689 4.206355 4.599625 4.661409 5.680776 3.303911 5.078194 4.179572 4.887413 4.712883 3.184735 5.857869 6.240483 6.399739 6.291360 4.383337 3.950125 2.737948 2.395841 1.442954 3.348221 2.633646 0.000000 4.134502 3.360169 4.660768 5.396343 5.306272 5.541620 6.247899 4.854908 6.457891 5.268350 6.252781 5.425157 4.513316 6.474515 6.588961 7.310146 6.726634 5.183974 4.009249 2.715384 2.394787 1.447061 2.643158 3.350494 2.394536 0.000000 4.890979 4.307979 5.901047 4.494934 5.174712 5.220711 6.242803 3.486618 5.200256 4.187479 4.704671 4.757790 3.108706 6.156563 6.551414 6.538736 6.723536 4.693033 4.596473 3.084213 2.638570 2.096051 3.626889 2.393455 1.102162 3.350786 0.000000 4.333659 3.440844 5.188207 4.640683 4.784036 4.605200 5.881488 3.723159 5.490758 5.076407 5.736679 5.695960 4.131310 6.540969 7.022624 7.083975 6.840975 5.080605 4.579869 3.754022 3.350594 2.096127 4.176196 3.627876 1.101428 2.640688 1.778671 0.000000 3.096981 2.560260 4.106593 3.124502 3.535149 3.712220 4.602138 2.303879 4.050900 3.329397 4.077408 3.964256 2.468065 4.799219 5.250636 5.361498 5.194021 3.327478 2.964782 2.603141 2.731039 2.134063 3.750140 3.067836 1.114160 2.720013 1.796632 1.790635 0.000000 4.366772 3.403123 4.825591 5.731548 5.454863 5.482629 6.418703 5.140825 6.778003 5.998003 6.930792 6.291845 5.218844 7.088817 7.324839 7.907125 7.232347 5.776164 4.619785 3.733500 3.348846 2.096824 3.636155 4.178411 2.631526 1.101376 3.628964 2.395481 3.052252 0.000000 4.974162 4.283565 5.371780 6.345771 6.254191 6.558809 7.137174 5.858378 7.413461 5.968834 6.987830 5.949880 5.254376 7.168603 7.138592 8.047591 7.437718 5.962096 4.699440 3.059318 2.640320 2.096354 2.407693 3.636230 3.346807 1.101239 4.176517 3.628328 3.740792 1.778142 0.000000 3.183016 2.548984 3.634384 4.710316 4.492890 4.862907 5.350337 4.365117 5.804272 4.708926 5.747150 4.842948 4.137799 5.591653 5.690299 6.499556 5.757996 4.401461 3.054917 2.568054 2.720904 2.138425 3.069667 3.738449 2.734476 1.111986 3.750551 3.084090 2.588889 1.794161 1.791199 0.000000 2.539481 3.225250 2.801503 3.512738 3.530113 4.531167 3.813718 3.950984 4.370174 3.080232 4.065662 2.856242 3.429684 2.759351 2.492564 3.823274 2.938105 2.364614 1.216574 3.300319 4.341822 4.730984 4.797226 5.039623 4.817958 4.435110 5.460435 5.523257 3.953114 5.182185 4.878843 3.435398 0.000000 C8H22BN2(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 0 134.90999999999997 AuxInfo=1/0/N:10,14,5,1,4,19,18;21,25,26,22/E:(1,2);(1,2,3)/CRV:7.4;/rA:33nCHHCCHHHHCHHHCHHHN4BHCNHHCCHHHHHHH/rB:s1;s1;;s1s4;s5;s5;s4;s4;;s10;s10;s10;;s14;s14;s14;s4s10s14;s1s18;;s20;s21;s21;s21;s22;s22;s25;s25;s25;s26;s26;s26;s19;/rC:.9443,1.7503,.6332;-.016,2.1511,.258;1.2615,2.442,1.4319;1.9051,.3187,-1.092;1.9741,1.7263,-.5135;1.7891,2.4667,-1.3077;2.9909,1.9278,-.1378;.9908,.2039,-1.6918;2.7668,.0288,-1.716;1.1729,-1.8964,-.3354;1.8165,-2.4152,-1.0658;1.0445,-2.5252,.5546;.1843,-1.7038,-.7681;3.1006,-.8709,.6793;2.9602,-1.486,1.576;3.7632,-1.3925,-.0318;3.5568,.0787,.9803;1.7772,-.6131,.0685;.8183,.2141,1.1033;-1.8023,-1.4243,.8058;-2.8267,-1.3841,.3707;-3.1362,-.0931,-.2007;-3.5443,-1.6246,1.1708;-2.9113,-2.1682,-.3993;-2.2933,.2167,-1.3301;-3.1099,.9555,.7962;-2.385,-.5675,-2.0991;-2.6037,1.1698,-1.7867;-1.2191,.307,-1.0485;-3.4098,1.9135,.343;-3.8265,.7275,1.6006;-2.1057,1.0857,1.2558;.9172,-.2195,2.2357; 1.5208396 0.5378110 0.4796796 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= 724 724 724 724 724 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -452.176058506831 -452.291329205529 -0.115270698699 -452.411392619425 -0.120063413896 -452.411633640562 -0.000241021137 -452.411687511324 -0.000053870762 -452.411694495709 -0.000006984385 -452.411694916822 -0.000000421114 -452.411694964942 -0.000000048120 -452.411694978048 -0.000000013106 -452.411694979664 -0.000000001616 -452.411694979918 -0.000000000253 -452.411694979948 -0.000000000030 -452.411694979962 -0.000000000014 -452.411694980 13 0.7534 4.495651757230e+02 -2.380424598623e+03 8.121449382456e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571793930 LenY= 1571266128 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. 0.7534 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 C H H C C H H H H C H H H C H H H N B H C N H H C C H H H H H H H 13 1 1 13 13 1 1 1 1 13 1 1 1 13 1 1 1 14 11 1 13 14 1 1 13 13 1 1 1 1 1 1 1 -0.01379 0.01555 0.00911 -0.00033 0.00564 0.00014 -0.00024 0.00013 -0.00015 0.03309 0.00281 0.00023 0.00022 0.03754 0.00014 0.00434 0.00048 -0.00315 0.11566 0.00024 0.00627 0.00667 0.00019 0.00010 0.00354 0.00153 0.00002 0.00036 0.00002 0.00028 0.00004 0.00030 -0.00414 -15.50603 69.50276 40.74055 -0.37059 6.33508 0.60414 -1.07932 0.57453 -0.65802 37.20504 12.56207 1.04449 1.00164 42.20380 0.61845 19.37975 2.14380 -1.01808 165.89566 1.09375 7.04320 2.15647 0.84253 0.46741 3.98117 1.72307 0.10395 1.60623 0.07760 1.22969 0.17437 1.34696 -18.49845 -5.53294 24.80031 14.53724 -0.13223 2.26051 0.21557 -0.38513 0.20501 -0.23480 13.27568 4.48246 0.37270 0.35741 15.05936 0.22068 6.91518 0.76496 -0.36328 59.19570 0.39028 2.51319 0.76948 0.30063 0.16678 1.42058 0.61483 0.03709 0.57314 0.02769 0.43879 0.06222 0.48063 -6.60071 -5.17225 23.18362 13.58958 -0.12361 2.11315 0.20152 -0.36002 0.19164 -0.21949 12.41026 4.19026 0.34840 0.33411 14.07767 0.20629 6.46439 0.71509 -0.33960 55.33684 0.36484 2.34936 0.71932 0.28104 0.15591 1.32797 0.57475 0.03468 0.53578 0.02588 0.41018 0.05816 0.44930 -6.17042 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 0.003532 -0.006464 -0.005142 0.000674 0.000593 -0.001618 0.002379 -0.004014 0.000437 -0.006806 -0.001313 -0.004897 -0.004734 0.018282 0.002312 0.002725 0.009605 0.008988 0.310675 0.013541 0.020178 0.018818 0.003118 0.001223 0.016696 0.010305 0.000327 0.000657 0.004080 0.002121 0.003207 0.011692 -0.002173 0.009276 0.012103 0.009060 -0.007861 -0.002069 0.000474 -0.000343 -0.006137 -0.003008 0.013101 0.001177 0.010241 0.002648 -0.004390 0.000462 -0.001729 -0.004076 0.001488 -0.163434 -0.003465 -0.011811 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-0.0031 0.0117 -1.152 -0.418 1.57 -0.411 -0.149 0.56 -0.384 -0.14 0.524 4 C 13 0.7141 0.0587 0.6976 -0.2508 0.9518 0.1766 -0.6536 -0.301 0.6944 -0.0075 -0.0033 0.0109 -1.013 -0.449 1.462 -0.361 -0.16 0.522 -0.338 -0.15 0.488 5 C 13 0.4174 0.5568 0.7181 0.8356 -0.5458 -0.0625 -0.3571 -0.6261 0.6931 -0.0028 -0.0026 0.0054 -1.488 -1.391 2.878 -0.531 -0.496 1.027 -0.496 -0.464 0.96 6 H 1 0.2924 0.2885 0.9118 -0.6043 0.7947 -0.0576 0.7412 0.5341 -0.4067 -0.0038 -0.0032 0.0071 -2.052 -1.726 3.778 -0.732 -0.616 1.348 -0.684 -0.576 1.26 7 H 1 0.1254 0.9872 0.0985 0.954 -0.1473 0.2612 -0.2723 -0.0612 0.9603 -0.0062 -0.0052 0.0115 -3.321 -2.794 6.115 -1.185 -0.997 2.182 -1.108 -0.932 2.04 8 H 1 0.1505 0.9841 0.0938 0.7827 -0.1766 0.5968 -0.604 0.0164 0.7969 -0.003 -0.0024 0.0054 -1.616 -1.29 2.907 -0.577 -0.46 1.037 -0.539 -0.43 0.97 9 H 1 0.7453 0.4914 -0.4507 0.5641 -0.1041 0.8191 -0.3556 0.8647 0.3548 -0.0114 -0.0099 0.0214 -1.533 -1.332 2.866 -0.547 -0.475 1.023 -0.511 -0.444 0.956 10 C 13 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 CECILIA 2025-06-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-452.411695 S2=0.75344 S2-1=0. S2A=0.750009 RMSD=4.063e-09 Dipole=-0.5954144,-1.7476539,-0.4210556 Quadrupole=1.6433531,2.0162897,-3.6596428,2.36119,-0.8095297,0.8249241 PG=C01 [X(C8H22B1N2)] 0 1.6352610468 1.5139071063 0.7187668422 0 2.087247935 2.3098565267 0.0976400823 0 2.2098849765 1.5115300981 1.6604976411 0 0.4498710032 -0.0282336852 -0.7528586168 0 1.764716758 0.1600594918 -0.0068878662 0 2.6075921493 0.1005766939 -0.7133565522 0 1.9090277151 -0.663135063 0.7121091043 0 0.4216760584 0.6273991978 -1.635099974 0 0.2449145313 -1.0603791102 -1.082312712 0 -1.8452108098 0.8194857297 -0.5822897407 0 -2.2615001654 -0.0526509736 -1.1142110851 0 -2.5894992261 1.2108745577 0.1226397755 0 -1.5914887886 1.6139797575 -1.293607802 0 -0.975578218 -0.6128739352 1.1466740053 0 -1.707102196 -0.2073188916 1.8555370646 0 -1.3973654729 -1.4965988313 0.6388102012 0 -0.0778823462 -0.9013613638 1.7047198949 0 -0.6315965546 0.4401275129 0.1649629551 0 0.0496409132 1.7240953957 0.91476449 0 -1.5228643218 4.0222975535 -0.4585804006 0 -1.4196218561 4.8431635479 -1.2040927266 0 -0.0613549242 4.9987445531 -1.6730949166 0 -1.7647983228 5.7758919846 -0.7309140486 0 -2.0905099847 4.6321280017 -2.0526974819 0 0.3970658663 3.8409492203 -2.402119043 0 0.840716165 5.3517107093 -0.5980750969 0 -0.2740974337 3.6369365873 -3.2522241615 0 1.404841616 4.0213465877 -2.8083074964 0 0.4439492885 2.9274493605 -1.7659799444 0 1.8528223799 5.5235923313 -0.9969814303 0 0.507364862 6.2855322531 -0.1189272945 0 0.9030283817 4.5653377531 0.1856645611 0 -0.5353591551 1.9907296821 1.9475926726