Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 29 29 62 63 292 (5D, 7F) def2SVP 81 81 C1[X(C10H14BIN3)] C1[X(C10H14BIN3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 299.84256999999985 0 2 AuxInfo=1/0/N:6,5,7,4,2,3;15,26,14,13,21,1,18,17,19/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;3.3,5.4,6.2,7.2/rA:29nI2C3C2C3C3C3C3HHHHHCC3CHNN2NHB4HHHHCHHH/rB:;s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;s1;;;s15;s13s14s15;s14;s13s18;s15;s1s13;s21;s21;s14;s15;s19;s26;s26;s26;/rC:-.3398,.074,-1.4013;-4.4827,.0307,-.5595;-3.3773,-.533,.0575;-3.475,-1.319,1.1946;-4.7433,-1.5474,1.7387;-5.8746,-.9913,1.1398;-5.7456,-.205,-.0061;-4.3747,.6432,-1.4584;-2.585,-1.7542,1.6567;-4.8465,-2.1652,2.6347;-6.8631,-1.1733,1.5676;-6.6333,.2275,-.4754;1.7911,.9232,-.708;2.2199,2.2288,1.0227;.8637,3.3484,-.5542;1.3841,3.8874,-1.3181;1.6218,2.1622,-.1967;2.8032,1.1122,1.3238;2.5489,.3186,.2384;-.1011,3.0596,-.9158;1.0824,.3654,-1.9974;.8163,1.2374,-2.7962;1.4531,-.706,-2.4063;2.2101,3.0934,1.653;.7496,3.972,.3077;3.0498,-1.0576,.1114;2.2232,-1.7361,.0752;3.624,-1.1467,-.787;3.6668,-1.2917,.9537; /usr/local/CompChem/Gaussian/g16/g16 Output=1tay_PhI_add2.log chk=1tay_PhI_add2.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 29 127 12 12 12 12 12 12 1 1 1 1 1 12 12 12 1 14 14 14 1 11 1 1 1 1 12 1 1 1 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 1 1 1 1 1 0 0 0 1 2 2 2 1 3 1 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 2 3 4 4 5 5 6 6 7 13 13 13 14 14 14 15 15 15 15 18 19 21 21 26 26 26 3 13 21 3 7 8 4 5 9 6 10 7 11 12 17 19 21 17 18 24 16 17 20 25 19 26 22 23 27 28 29 3.4239 2.3964 1.5693 1.3857 1.3988 1.0931 1.3858 1.3989 1.0932 1.3957 1.0933 1.3957 1.0924 1.0933 1.351 1.3548 1.5735 1.3598 1.2952 1.07 1.07 1.4524 1.07 1.07 1.3685 1.47 1.2121 1.2053 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 7 1 1 2 3 3 5 4 4 6 5 5 7 2 2 6 1 1 17 17 19 17 17 18 16 16 16 17 17 20 13 13 14 14 13 13 18 1 1 13 13 22 19 19 19 27 27 28 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 13 13 13 13 13 14 14 14 15 15 15 15 15 15 17 17 17 18 19 19 19 21 21 21 21 21 26 26 26 26 26 26 13 7 8 8 2 4 4 5 9 9 6 10 10 7 11 11 6 12 12 17 19 19 21 21 18 24 24 17 20 25 20 25 25 14 15 15 19 18 26 26 22 23 22 23 23 27 28 29 28 29 29 136.7545 118.3949 121.0112 120.5937 116.4809 120.8436 122.6698 118.4047 121.0174 120.5777 120.1989 119.7806 120.0204 120.1212 119.9397 119.939 120.2104 119.773 120.0165 108.8467 122.7741 102.417 125.3628 131.7707 111.3654 124.3173 124.3173 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.2175 136.1563 114.2265 103.4072 113.5289 123.2356 123.2356 100.6614 104.0354 112.5743 117.038 118.9112 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A52 A53 3 3 1 1 21 21 20 20 -1 -2 178.9962 estimate D2E/DX2|estimate D2E/DX2 177.2253 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 13 13 3 3 2 2 4 4 7 7 8 8 3 3 8 8 1 1 2 2 3 3 9 9 4 4 10 10 5 5 11 11 1 1 19 19 21 21 1 1 17 17 21 21 17 17 19 19 18 18 24 24 17 24 16 16 20 20 25 25 14 14 13 13 13 18 18 18 1 1 1 1 3 3 3 3 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 19 19 19 19 19 19 3 3 13 13 21 21 21 21 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 17 17 17 17 18 18 17 17 17 17 17 17 19 19 26 26 26 26 26 26 2 4 17 19 22 23 22 23 1 4 1 4 6 12 6 12 5 9 5 9 6 10 6 10 7 11 7 11 2 12 2 12 14 15 14 15 14 15 18 26 18 26 18 26 22 23 22 23 13 15 13 15 19 19 13 14 13 14 13 14 13 26 27 28 29 27 28 29 127.014 -53.8302 -57.8334 61.506 11.1933 -113.2602 -168.9574 66.5891 179.2455 0.1065 -0.5996 -179.7386 -0.0153 -179.9097 179.8304 -0.064 -179.2199 0.6187 -0.1175 179.7211 0.0374 179.9206 -179.802 0.0812 0.0492 179.927 -179.8338 0.0441 -0.0604 179.8337 -179.9383 -0.0441 128.938 -43.0703 -2.4267 -174.435 170.6359 -1.3724 -119.8874 60.1126 2.4668 -177.5332 -169.9439 10.0561 28.7779 171.9068 -160.3223 -17.1934 1.7135 175.6514 -178.2865 -4.3486 -0.1458 179.8542 -80.3462 107.9309 39.6538 -132.0691 159.6538 -12.0691 -1.508 178.492 -63.2099 56.7901 176.7901 116.7901 -123.2099 -3.2099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 308 A 292 A 515 308 1105.4345125918 29 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 95 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00125 0.00207 0.00250 0.00363 0.00570 0.00801 0.01057 0.01237 0.01451 0.02087 0.02122 0.02137 0.02172 0.02208 0.02232 0.02304 0.02406 0.02533 0.03076 0.03855 0.04311 0.04647 0.05745 0.06854 0.07538 0.07649 0.07780 0.08009 0.08182 0.09188 0.11664 0.15163 0.15897 0.15923 0.15997 0.16005 0.16024 0.16060 0.16105 0.16175 0.16393 0.16432 0.16682 0.17190 0.18519 0.22047 0.22375 0.22938 0.23881 0.24255 0.24749 0.27067 0.29906 0.33040 0.34436 0.34443 0.34469 0.34514 0.34555 0.36979 0.37173 0.37232 0.37251 0.37326 0.37612 0.38086 0.38904 0.39866 0.41606 0.42763 0.45647 0.46241 0.46376 0.47442 0.47931 0.49127 0.53242 0.53898 0.64776 0.70938 -5.00071036e-09 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 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 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 6.33752 5.86164 4.34261 2.60876 2.64867 2.06634 2.60634 2.64738 2.06584 2.63877 2.06499 2.64131 2.06409 2.06668 2.55687 2.52549 3.01608 2.57946 2.45205 2.05451 2.07396 2.74116 2.07407 2.07124 2.55267 2.73935 2.29578 2.29388 2.07430 2.07389 2.06869 1.15318 2.04701 2.12411 2.11202 2.11922 1.91946 2.17520 2.04780 2.12059 2.11479 2.09738 2.09169 2.09408 2.10238 2.09013 2.09064 2.09658 2.09241 2.09410 1.98530 2.03917 1.81417 2.23090 2.23811 1.93935 2.16206 2.18151 1.92435 1.90816 1.92296 1.90154 1.89537 1.91126 1.87848 2.18302 2.22037 1.81673 1.97600 2.20166 2.10447 1.87983 1.88107 1.93281 1.93794 2.00320 1.90556 1.92707 1.87212 1.90742 1.92810 1.92338 2.07700 2.06519 1.51222 -1.25476 -0.83251 1.28239 -0.36384 2.87270 -2.69961 0.53692 -2.70361 0.00681 0.44910 -3.12367 -0.00509 -3.13188 3.12547 -0.00132 2.75049 -0.38865 -0.00187 -3.14101 -0.00484 -3.13751 3.13431 0.00165 0.00637 3.14002 3.13903 -0.01051 -0.00125 3.12554 -3.13489 -0.00811 2.23054 -0.85934 -0.00572 -3.09560 3.13186 0.04198 -2.20218 0.88989 0.00051 3.09257 -3.13705 -0.04499 0.48747 2.73434 -2.65907 -0.41221 0.00947 3.09792 -3.10834 -0.01989 -0.00871 3.10878 -1.24296 1.96053 0.85115 -2.22854 2.93179 -0.14790 0.00509 -3.09005 -0.85155 1.24585 -2.94120 2.23717 -1.94862 0.14752 -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 -0.00001 -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 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 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 0.00001 -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 0.00089 -0.00008 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00011 -0.00002 0.00001 0.00000 0.00005 -0.00024 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00007 0.00003 0.00000 -0.00003 0.00003 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00004 0.00020 -0.00027 0.00015 0.00020 0.00017 -0.00017 -0.00013 -0.00001 0.00004 0.00052 -0.00001 0.00054 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00040 -0.00042 0.00002 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00004 -0.00000 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2.52548 3.01608 2.57946 2.45206 2.05451 2.07396 2.74117 2.07408 2.07124 2.55266 2.73935 2.29578 2.29389 2.07431 2.07389 2.06869 1.15326 2.04699 2.12412 2.11202 2.11926 1.91926 2.17522 2.04779 2.12060 2.11479 2.09738 2.09168 2.09409 2.10238 2.09014 2.09064 2.09658 2.09241 2.09410 1.98533 2.03908 1.81417 2.23093 2.23808 1.93935 2.16207 2.18150 1.92434 1.90817 1.92297 1.90154 1.89537 1.91126 1.87849 2.18302 2.22037 1.81673 1.97600 2.20164 2.10449 1.87987 1.88104 1.93281 1.93796 2.00322 1.90555 1.92707 1.87212 1.90742 1.92811 1.92338 2.07691 2.06540 1.51193 -1.25468 -0.83230 1.28255 -0.36398 2.87256 -2.69960 0.53694 -2.70313 0.00682 0.44956 -3.12368 -0.00504 -3.13191 3.12554 -0.00134 2.75009 -0.38899 -0.00189 -3.14097 -0.00485 -3.13747 3.13424 0.00162 0.00643 3.14004 3.13904 -0.01054 -0.00133 3.12553 -3.13493 -0.00807 2.23048 -0.85942 -0.00569 -3.09559 3.13187 0.04197 -2.20218 0.88982 0.00047 3.09247 -3.13706 -0.04506 0.48744 2.73436 -2.65914 -0.41222 0.00945 3.09792 -3.10823 -0.01976 -0.00871 3.10865 -1.24274 1.96073 0.85138 -2.22834 2.93202 -0.14770 0.00512 -3.08996 -0.85176 1.24563 -2.94142 2.23689 -1.94891 0.14723 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000939 0.000253 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.622102e-09 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 1 1 1 2 2 2 3 4 4 5 5 6 6 7 13 13 13 14 14 14 15 15 15 15 18 19 21 21 26 26 26 3 13 21 3 7 8 4 5 9 6 10 7 11 12 17 19 21 17 18 24 16 17 20 25 19 26 22 23 27 28 29 3.3537 3.1018 2.298 1.3805 1.4016 1.0935 1.3792 1.4009 1.0932 1.3964 1.0927 1.3977 1.0923 1.0936 1.353 1.3364 1.596 1.365 1.2976 1.0872 1.0975 1.4506 1.0975 1.0961 1.3508 1.4496 1.2149 1.2139 1.0977 1.0975 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 7 1 1 2 3 3 5 4 4 6 5 5 7 2 2 6 1 1 17 17 19 17 17 18 16 16 16 17 17 20 13 13 14 14 13 13 18 1 1 13 13 22 19 19 19 27 27 28 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 13 13 13 13 13 14 14 14 15 15 15 15 15 15 17 17 17 18 19 19 19 21 21 21 21 21 26 26 26 26 26 26 13 7 8 8 2 4 4 5 9 9 6 10 10 7 11 11 6 12 12 17 19 19 21 21 18 24 24 17 20 25 20 25 25 14 15 15 19 18 26 26 22 23 22 23 23 27 28 29 28 29 29 66.0725 117.2848 121.7025 121.0096 121.4223 109.9768 124.6298 117.3303 121.5008 121.1688 120.1709 119.8449 119.9822 120.4575 119.7559 119.7851 120.125 119.8864 119.9832 113.7496 116.8358 103.9443 127.8212 128.2341 111.1166 123.8769 124.9912 110.257 109.3295 110.1775 108.9501 108.5969 109.5072 107.6293 125.0778 127.2179 104.0908 113.2164 126.146 120.577 107.7066 107.7773 110.7416 111.0356 114.7749 109.1804 110.4131 107.2645 109.2871 110.4719 110.2015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 3 1 21 20 -1 119.0035 -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 13 13 3 3 2 2 4 4 7 7 8 8 3 3 8 8 1 1 2 2 3 3 9 9 4 4 10 10 5 5 11 11 1 1 19 19 21 21 1 1 17 17 21 21 17 17 19 19 18 18 24 24 17 24 16 16 20 20 25 25 14 14 13 13 13 18 18 1 1 1 1 3 3 3 3 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 19 19 19 19 19 3 3 13 13 21 21 21 21 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 17 17 17 17 18 18 17 17 17 17 17 17 19 19 26 26 26 26 26 2 4 17 19 22 23 22 23 1 4 1 4 6 12 6 12 5 9 5 9 6 10 6 10 7 11 7 11 2 12 2 12 14 15 14 15 14 15 18 26 18 26 18 26 22 23 22 23 13 15 13 15 19 19 13 14 13 14 13 14 13 26 27 28 29 27 28 86.6438 -71.8924 -47.6995 73.4756 -20.8464 164.5934 -154.6763 30.7635 -154.9052 0.3903 25.7316 -178.9729 -0.2914 -179.4438 179.0765 -0.0759 157.5917 -22.2682 -0.1069 -179.9667 -0.2773 -179.766 179.583 0.0943 0.3651 179.91 179.8531 -0.602 -0.0714 179.0802 -179.6161 -0.4646 127.8007 -49.2365 -0.328 -177.3651 179.4425 2.4054 -126.1754 50.9868 0.0293 177.1914 -179.7399 -2.5777 27.9302 156.6659 -152.3534 -23.6177 0.5424 177.4975 -178.0945 -1.1395 -0.4989 178.1198 -71.2166 112.33 48.7673 -127.6861 167.9793 -8.4741 0.2918 -177.0466 -48.7904 71.382 -168.5183 128.1802 -111.6474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0175795056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.84256999999985 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1.74735 1.75537 1.78819 1.79673 1.80260 1.83021 1.83460 1.84117 1.84637 1.85030 1.85919 1.86527 1.87663 1.87916 1.88267 1.89020 1.90343 1.90935 1.93788 1.94118 1.95964 1.96734 1.97511 1.99570 2.00323 2.02113 2.04125 2.04679 2.06909 2.07377 2.10287 2.12490 2.12955 2.16110 2.16807 2.18232 2.18989 2.22283 2.22825 2.24303 2.25445 2.26727 2.30868 2.36906 2.37810 2.39744 2.40022 2.40690 2.41047 2.42106 2.43915 2.44568 2.45335 2.49956 2.52819 2.56306 2.59399 2.60788 2.62219 2.63527 2.65475 2.67963 2.70602 2.71437 2.71835 2.74934 2.80855 2.81437 2.81632 2.82917 2.84488 2.89167 2.89571 2.91562 2.93859 2.95246 2.97228 3.01007 3.02985 3.04284 3.05404 3.09262 3.11906 3.15740 3.20887 3.25869 3.29635 3.42340 3.48503 3.54560 3.69344 19.10697 19.16327 19.97757 57.15920 2-A. -2.8951 1.8799 3.5616 4.9599 -97.6296 -110.3516 -99.4137 -2.1447 -3.9330 -9.1230 4.8353 -7.8866 3.0513 -2.1447 -3.9330 -9.1230 -3.1858 -29.8437 4.5922 15.1225 -1.6750 15.5097 -63.0383 -2.9462 -9.9988 11.3381 -5901.0281 -992.9455 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AuxInfo=1/0/N:6,5,7,4,2,3;15,26,14,13,21,1,18,17,19/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;3.3,4.3,5.4,7.2/rA:29nIC3C2C3C3C3C3HHHHHC3C3CHNN2NHB4HHHHCHHH/rB:;s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;;;;s15;s13s14s15;s14;s13s18;s15;s1s13;s21;s21;s14;s15;s19;s26;s26;s26;/rC:-.07,-1.2972,-2.8593;-3.2724,.0741,-.4418;-2.2917,-.8956,-.3795;-1.7962,-1.4352,.7891;-2.3291,-.9591,1.994;-3.3175,.0272,1.9831;-3.7901,.5433,.7732;-3.642,.4569,-1.397;-1.0171,-2.202,.7788;-1.9636,-1.3554,2.9445;-3.7294,.3924,2.9266;-4.575,1.3048,.7733;.7662,.8194,-.7517;-.347,1.7119,.9147;-1.0134,2.4289,-1.4101;-.4049,3.1984,-1.9022;-.2148,1.699,-.4438;.4991,.9029,1.4744;1.1718,.3606,.4361;-1.3902,1.7263,-2.1644;1.3051,.4221,-2.2005;1.1515,1.3386,-2.983;2.4374,-.0112,-2.1405;-1.0845,2.3083,1.4461;-1.8579,2.892,-.887;2.1778,-.6586,.6609;1.9655,-1.5228,.0183;3.1765,-.269,.4261;2.1217,-.9434,1.7164; 0.000000 4.240307 0.000000 3.353670 1.380495 0.000000 4.038539 2.443763 1.379215 0.000000 5.364090 2.809008 2.374669 1.400933 0.000000 5.979162 2.425819 2.736016 2.424627 1.396378 0.000000 5.515641 1.401613 2.375768 2.808980 2.425317 1.397719 0.000000 4.239692 1.093460 2.165167 3.430178 3.902326 3.422782 2.176997 0.000000 3.866772 3.428774 2.161700 1.093196 2.177837 3.422234 3.902081 4.323670 0.000000 6.105266 3.901737 3.371669 2.163418 1.092743 2.160791 3.414073 4.995067 2.510567 0.000000 7.051440 3.414113 3.828277 3.412640 2.157977 1.092267 2.159495 4.324958 4.324369 2.484574 0.000000 6.345251 2.165217 3.374052 3.902558 3.414661 2.162752 1.093641 2.509910 4.995677 4.314043 2.486855 0.000000 3.101846 4.118440 3.525675 3.744731 4.503707 4.978345 4.812614 4.469957 3.827802 5.083720 5.824280 5.575849 0.000000 4.834767 3.616701 3.500820 3.467020 3.496912 3.578290 3.638757 4.216236 3.973263 4.017790 4.150835 4.249980 2.193765 0.000000 4.107814 3.403751 3.707817 4.514392 4.979705 4.752990 4.003982 3.286142 5.122150 5.846914 5.507278 4.326172 2.488107 2.522408 0.000000 4.608526 4.485080 4.757989 5.536045 6.013928 5.799569 5.066155 4.271981 6.060241 6.830583 6.499372 5.304077 2.890381 3.185485 1.097494 0.000000 3.851323 3.462508 3.324019 3.720697 4.180782 4.279249 3.949593 3.767943 4.166100 4.885567 5.041720 4.544060 1.353038 1.364994 1.450561 2.100240 0.000000 4.893446 4.310750 3.802586 3.347289 3.425735 3.948679 4.360933 5.058956 3.524681 3.650490 4.499886 5.138082 2.243666 1.297569 3.596733 4.181826 2.196152 0.000000 3.892332 4.539063 3.773395 3.486809 4.052747 4.760056 4.976634 5.151948 3.387569 4.366614 5.497669 5.833627 1.336430 2.088502 3.530062 4.000833 2.118549 1.350815 0.000000 3.371619 3.039672 3.297384 4.345433 5.038417 4.878886 3.973436 2.696473 4.922761 5.993925 5.759236 4.353216 2.732832 3.251052 1.097548 1.790676 2.083929 4.181940 3.897692 0.000000 2.298013 4.916037 4.241381 4.690953 5.719238 6.247221 5.900739 5.012108 4.599482 6.349468 7.185674 6.648227 1.596042 3.754677 3.166621 3.274282 2.650749 3.792904 2.640742 2.994543 0.000000 2.907747 5.256190 4.860618 5.532762 6.493493 6.808442 6.257879 5.125542 5.602731 7.217878 7.722790 6.848673 2.323075 4.192467 2.889574 2.655060 2.905860 4.525952 3.556338 2.698335 1.214876 0.000000 2.908213 5.957734 5.123273 5.341688 6.380679 7.079938 6.897761 6.142638 5.025567 6.858125 7.991716 7.706935 2.326299 4.478416 4.289011 4.293823 3.582956 4.202436 2.894675 4.203644 1.213870 2.045815 0.000000 5.706649 3.652752 3.880019 3.866713 3.539064 3.236980 3.299672 4.248779 4.559903 4.054723 3.585735 3.693708 3.236089 1.087198 2.859621 3.530588 2.167861 2.117460 3.147138 3.669881 4.750371 5.055416 5.536048 0.000000 4.963510 3.184253 3.845924 4.640814 4.832507 4.309869 3.464903 3.061542 5.425008 5.721197 4.928820 3.557839 3.346604 2.630847 1.096052 1.798795 2.078344 3.884336 4.163860 1.791465 4.222631 3.982844 5.333834 2.526296 0.000000 4.225227 5.608667 4.595101 4.051175 4.709557 5.693627 6.088755 6.272974 3.550187 4.780368 6.413465 7.033408 2.484509 3.472530 4.899521 5.302453 3.535986 2.432744 1.449601 5.138222 3.180774 4.280230 2.886953 4.479027 5.593725 0.000000 3.532007 5.495201 4.321523 3.840850 4.760802 5.845836 6.161645 6.112885 3.152138 4.901930 6.675165 7.165524 2.741819 4.076141 5.150753 5.621112 3.917574 3.186673 2.086092 5.155820 3.023594 4.225935 2.677372 5.100857 5.910070 1.097674 0.000000 4.731965 6.516077 5.562652 5.120511 5.766010 6.684676 7.022391 7.095344 4.631216 5.826145 7.374350 7.917349 2.895112 4.071585 5.310884 5.501824 4.016307 3.104991 2.101308 5.616720 3.298350 4.278698 2.683346 5.083211 6.087820 1.097454 1.790276 0.000000 5.085882 5.898171 4.885961 4.056002 4.459433 5.531518 6.168332 6.698841 3.509337 4.285716 6.122329 7.126682 3.322119 3.713156 5.565561 6.052402 4.136136 2.469804 2.059524 5.875499 4.227739 5.313511 3.980541 4.574449 6.109377 1.094705 1.801055 1.797920 0.000000 C10H14BIN3(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 0 299.84256999999985 AuxInfo=1/0/N:6,5,7,4,2,3;15,26,14,13,21,1,18,17,19/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;3.3,4.3,5.4,7.2/rA:29nIC3C2C3C3C3C3HHHHHC3C3CHNN2NHB4HHHHCHHH/rB:;s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;;;;s15;s13s14s15;s14;s13s18;s15;s1s13;s21;s21;s14;s15;s19;s26;s26;s26;/rC:-2.1967,-.8465,-.1801;1.8103,-1.9569,.6514;1.0777,-1.5251,-.4361;1.6089,-.8773,-1.5317;2.99,-.6426,-1.533;3.7727,-1.0537,-.4521;3.1897,-1.7086,.6363;1.3414,-2.4813,1.4885;.9797,-.5565,-2.3661;3.4536,-.1291,-2.3789;4.8491,-.8686,-.4609;3.8123,-2.0405,1.4719;-.3564,1.5438,.5418;1.8159,1.6555,.8267;.493,.4827,2.6258;-.0107,1.1038,3.3775;.6495,1.2211,1.3872;1.5986,2.2396,-.3114;.2599,2.1585,-.4723;-.1098,-.414,2.4324;-1.9152,1.2499,.718;-2.2115,1.1906,1.8947;-2.5815,2.0257,.0642;2.7957,1.505,1.2732;1.4855,.1862,2.9839;-.369,2.6551,-1.6803;-1.0129,1.8715,-2.1001;-.9755,3.5426,-1.459;.4315,2.9097,-2.3823; 0.5682073 0.3168463 0.2680383 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 29 MxSgA2= 29. 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 29 MxSgA2= 29. 1 0.7629 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 I C C C C C C H H H H H C C C H N N N H B H H H H C H H H 127 13 13 13 13 13 13 1 1 1 1 1 13 13 13 1 14 14 14 1 11 1 1 1 1 13 1 1 1 0.00006 0.00896 0.59948 0.00857 0.05502 -0.01363 0.05522 0.00963 0.00960 0.00199 0.00121 0.00199 -0.00087 -0.00004 0.00004 0.00001 0.00015 0.00003 0.00026 0.00001 0.00967 -0.00022 -0.00021 -0.00000 -0.00000 0.00004 0.00002 0.00000 0.00000 0.05037 10.07666 673.92594 9.63020 61.85116 -15.31974 62.07901 43.06360 42.91407 8.88394 5.42872 8.89094 -0.97274 -0.03969 0.04741 0.03005 0.04979 0.00907 0.08335 0.05617 13.86851 -0.99638 -0.92811 -0.00010 -0.00198 0.04717 0.07457 0.01581 0.01470 0.01797 3.59560 240.47353 3.43630 22.07003 -5.46646 22.15133 15.36616 15.31281 3.17001 1.93710 3.17251 -0.34710 -0.01416 0.01692 0.01072 0.01777 0.00324 0.02974 0.02004 4.94863 -0.35553 -0.33117 -0.00004 -0.00070 0.01683 0.02661 0.00564 0.00525 0.01680 3.36121 224.79749 3.21229 20.63133 -5.11012 20.70733 14.36447 14.31459 2.96336 1.81083 2.96570 -0.32447 -0.01324 0.01581 0.01002 0.01661 0.00303 0.02780 0.01874 4.62604 -0.33236 -0.30959 -0.00003 -0.00066 0.01573 0.02487 0.00527 0.00490 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 0.009720 0.062432 0.787141 0.019698 0.034388 0.030588 0.039046 -0.005794 -0.011025 -0.001429 0.000691 0.003846 0.002655 0.001016 0.001058 0.000670 0.001954 0.001195 0.002020 0.001264 0.013069 0.001392 0.001425 0.000625 0.000629 0.000998 0.001106 0.000786 0.000622 -0.003943 0.021208 -0.441073 0.076152 -0.032517 0.019100 -0.038491 0.014468 0.021149 0.006466 0.001487 -0.000395 -0.001233 -0.000584 -0.000882 -0.000473 -0.001088 -0.000409 -0.000610 -0.001111 -0.005951 0.000369 -0.001797 -0.000443 -0.000737 -0.000440 -0.000571 -0.000435 -0.000220 -0.005777 -0.083640 -0.346067 -0.095851 -0.001871 -0.049688 -0.000555 -0.008674 -0.010125 -0.005037 -0.002178 -0.003450 -0.001422 -0.000432 -0.000176 -0.000197 -0.000866 -0.000785 -0.001410 -0.000152 -0.007118 -0.001761 0.000372 -0.000181 0.000107 -0.000558 -0.000535 -0.000351 -0.000403 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 0.006196 -0.044232 0.323449 0.059669 0.022316 0.008030 0.011526 -0.011543 0.001398 0.006487 0.000049 -0.006441 -0.000037 -0.000363 0.000405 0.000432 0.000326 -0.000261 0.000112 0.001046 0.005968 0.001883 0.000875 -0.000288 0.000132 -0.000554 -0.000776 -0.000253 -0.000496 0.003285 0.055194 0.209264 0.016439 0.002340 0.020924 0.006380 0.004845 0.000052 -0.000792 0.000835 0.004045 -0.000208 -0.000600 -0.001123 -0.000660 -0.000780 -0.000179 0.000132 -0.001723 0.003217 0.000135 0.001729 -0.000603 -0.001031 0.000473 0.000947 0.000492 0.000302 0.001222 -0.046316 0.101428 -0.035939 0.014995 -0.019446 0.013684 -0.010142 -0.008908 -0.001545 -0.001122 -0.002947 0.000183 0.000175 -0.000219 -0.000232 0.000143 0.000143 0.000069 -0.000710 0.000951 -0.000578 0.000318 0.000168 -0.000086 -0.000181 -0.000428 -0.000120 -0.000147 -0.283 0.2476 0.9266 -0.2815 0.9021 -0.327 0.9169 0.3534 0.1856 -0.0065 -0.0063 0.0128 -0.694 -0.679 1.373 -0.248 -0.242 0.49 -0.231 -0.227 0.458 1 I 127 -0.2359 0.2519 0.9386 0.58 0.8114 -0.072 0.7797 -0.5274 0.3375 -0.1099 -0.0063 0.1162 -14.753 -0.845 15.599 -5.264 -0.302 5.566 -4.921 -0.282 5.203 2 C 13 -0.1815 0.9366 -0.2998 -0.2399 0.2535 0.9371 0.9537 0.242 0.1787 -0.5362 -0.3722 0.9084 -71.956 -49.945 121.901 -25.676 -17.822 43.497 -24.002 -16.66 40.662 3 C 13 -0.2372 0.2571 0.9368 0.8269 -0.4527 0.3336 0.5099 0.8538 -0.1052 -0.1099 -0.0063 0.1162 -14.744 -0.851 15.595 -5.261 -0.304 5.565 -4.918 -0.284 5.202 4 C 13 -0.252 0.9156 -0.3134 -0.2402 0.2546 0.9368 0.9375 0.3113 0.1557 -0.0438 0.0016 0.0422 -5.876 0.215 5.661 -2.097 0.077 2.02 -1.96 0.072 1.888 5 C 13 -0.2383 0.2538 0.9374 -0.1824 0.9364 -0.2999 0.9539 0.2424 0.1769 -0.0603 0.0238 0.0365 -8.088 3.189 4.899 -2.886 1.138 1.748 -2.698 1.064 1.634 6 C 13 -0.1104 0.9523 -0.2843 -0.2371 0.2526 0.9381 0.9652 0.171 0.1979 -0.0439 0.0015 0.0424 -5.893 0.204 5.689 -2.103 0.073 2.03 -1.966 0.068 1.898 7 C 13 -0.2574 0.2408 0.9358 0.8834 0.4511 0.1269 -0.3916 0.8594 -0.3288 -0.0126 -0.011 0.0236 -6.731 -5.865 12.596 -2.402 -2.093 4.495 -2.245 -1.956 4.202 8 H 1 -0.2593 0.2565 0.9311 0.965 0.0302 0.2604 0.0387 0.9661 -0.2554 -0.0126 -0.011 0.0236 -6.719 -5.852 12.571 -2.398 -2.088 4.486 -2.241 -1.952 4.193 9 H 1 -0.246 0.2592 0.934 0.8384 -0.4267 0.3392 0.4864 0.8665 -0.1123 -0.0053 -0.0051 0.0103 -2.805 -2.695 5.5 -1.001 -0.962 1.962 -0.936 -0.899 1.835 10 H 1 -0.2351 0.2546 0.938 0.9555 0.2372 0.1751 -0.1779 0.9375 -0.2991 -0.0027 9.0E-4 0.0018 -1.436 0.457 0.979 -0.513 0.163 0.349 -0.479 0.152 0.327 11 H 1 -0.2335 0.2583 0.9374 0.605 0.7933 -0.0679 0.7613 -0.5513 0.3415 -0.0053 -0.0051 0.0103 -2.812 -2.697 5.508 -1.003 -0.962 1.966 -0.938 -0.9 1.837 12 H 1 0.0382 -0.5085 0.8602 0.0362 0.861 0.5074 0.9986 -0.0118 -0.0513 -0.0015 -0.0011 0.0027 -0.207 -0.151 0.358 -0.074 -0.054 0.128 -0.069 -0.05 0.119 13 C 13 -0.0572 0.7731 -0.6317 0.3901 0.5998 0.6987 0.919 -0.2064 -0.3359 -7.0E-4 -6.0E-4 0.0013 -0.094 -0.083 0.177 -0.034 -0.03 0.063 -0.031 -0.028 0.059 14 C 13 -0.2169 0.9755 -0.0382 0.4821 0.1411 0.8647 0.8488 0.1691 -0.5009 -0.001 -8.0E-4 0.0018 -0.129 -0.112 0.242 -0.046 -0.04 0.086 -0.043 -0.037 0.081 15 C 13 -0.2579 0.9582 0.1239 0.4713 0.0128 0.8819 0.8434 0.2858 -0.4549 -6.0E-4 -6.0E-4 0.0012 -0.331 -0.295 0.626 -0.118 -0.105 0.223 -0.11 -0.099 0.209 16 H 1 -0.2254 0.7394 -0.6344 0.1256 0.6678 0.7337 0.9661 0.0856 -0.2434 -0.0013 -9.0E-4 0.0022 -0.051 -0.034 0.084 -0.018 -0.012 0.03 -0.017 -0.011 0.028 17 N 14 0.0468 -0.2903 0.9558 0.1833 0.9431 0.2774 0.9819 -0.1622 -0.0974 -8.0E-4 -4.0E-4 0.0013 -0.032 -0.016 0.048 -0.012 -0.006 0.017 -0.011 -0.005 0.016 18 N 14 -0.0356 -0.08 0.9962 -0.0462 0.9959 0.0783 0.9983 0.0433 0.0392 -0.0014 -6.0E-4 0.002 -0.055 -0.024 0.078 -0.02 -0.008 0.028 -0.018 -0.008 0.026 19 N 14 -0.2358 0.9516 0.1972 0.5651 -0.0308 0.8244 0.7906 0.3058 -0.5305 -0.0015 -0.0013 0.0028 -0.81 -0.697 1.507 -0.289 -0.249 0.538 -0.27 -0.233 0.503 20 H 1 -0.2003 0.9022 -0.3821 -0.2381 0.3335 0.9122 0.9504 0.2737 0.1481 -0.0077 -0.0076 0.0153 -1.315 -1.303 2.618 -0.469 -0.465 0.934 -0.439 -0.435 0.873 21 B 11 -0.2549 0.4054 0.8779 -0.5594 0.6787 -0.4758 0.7887 0.6124 -0.0538 -0.0021 -8.0E-4 0.0028 -1.103 -0.415 1.518 -0.394 -0.148 0.542 -0.368 -0.138 0.506 22 H 1 -0.2799 0.9571 0.0748 -0.5352 -0.2203 0.8155 0.797 0.1882 0.5739 -0.002 -8.0E-4 0.0029 -1.082 -0.453 1.535 -0.386 -0.162 0.548 -0.361 -0.151 0.512 23 H 1 -0.057 0.8545 -0.5164 0.5083 0.47 0.7216 0.8593 -0.2213 -0.4611 -5.0E-4 -5.0E-4 0.001 -0.28 -0.265 0.546 -0.1 -0.095 0.195 -0.094 -0.088 0.182 24 H 1 -0.1973 0.9702 -0.1403 0.584 0.2313 0.7781 0.7874 0.0716 -0.6123 -8.0E-4 -7.0E-4 0.0014 -0.401 -0.369 0.77 -0.143 -0.132 0.275 -0.134 -0.123 0.257 25 H 1 -0.1572 0.3169 0.9354 0.3759 0.895 -0.24 0.9132 -0.3139 0.2598 -7.0E-4 -6.0E-4 0.0013 -0.094 -0.084 0.178 -0.033 -0.03 0.063 -0.031 -0.028 0.059 26 C 13 -0.2139 0.4666 0.8582 0.4789 0.8158 -0.3241 0.8514 -0.3417 0.3979 -0.001 -9.0E-4 0.0019 -0.535 -0.457 0.992 -0.191 -0.163 0.354 -0.179 -0.152 0.331 27 H 1 -0.2571 0.3775 0.8896 0.2979 0.9067 -0.2986 0.9193 -0.1882 0.3456 -5.0E-4 -5.0E-4 0.001 -0.29 -0.255 0.546 -0.104 -0.091 0.195 -0.097 -0.085 0.182 28 H 1 -1.13901848e+00 7.39622734e-01 1.40125158e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 53 6 6 6 6 6 6 1 1 1 1 1 6 6 6 1 7 7 7 1 5 1 1 1 1 6 1 1 1 -0.656253160 -0.148617262 0.261259541 0.008450797 0.002160157 -0.004516039 -0.016994438 -0.003165987 0.007539814 0.009288436 0.001125594 -0.003225491 -0.001566828 0.000541497 -0.000474228 0.000290298 0.000048003 -0.000161498 -0.000528761 -0.000944076 0.001482179 -0.000216214 0.000240150 -0.000306397 0.000065464 -0.000204659 0.000308579 0.000479762 0.000108938 -0.000200460 0.000126072 0.000023307 -0.000055131 0.000479712 0.000104529 -0.000205293 0.050362111 0.017805413 0.003223987 0.012713979 -0.032097393 0.001061860 0.005154856 -0.020282884 -0.020955995 0.007766951 0.011292839 -0.015546832 -0.002054687 0.032795234 0.024962430 -0.000306473 -0.010693167 -0.006595877 0.001441572 -0.006338425 -0.008674411 -0.019204101 -0.005006186 -0.007006654 0.533787492 0.112866314 -0.232305066 0.039680701 0.007068796 -0.014247066 0.034157170 0.009136275 -0.011753013 -0.000236039 0.010328763 0.007128047 -0.001623035 0.008189384 0.014809231 -0.007474583 0.026700688 0.005829243 -0.016762324 -0.012177864 -0.000838970 0.009499010 -0.000811178 -0.016606060 0.009476260 -0.000196799 0.016069570 0.656253160 0.100949370 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7627 0.7624 0.7630 0.7626 0.7625 0.7625 0.7626 0.7626 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7625 0.7626 0.7626 0.7626 0.7625 0.7626 0.7625 0.7625 0.7626 0.7627 0.7626 0.7671 0.7625 0.7626 0.7633 0.7628 0.7627 0.7627 0.7627 0.7627 0.7628 0.7627 0.7628 0.7627 0.7628 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7626 0.7625 0.7626 0.7626 0.7626 0.7626 0.7625 0.7626 0.7627 0.7625 0.7626 0.7626 0.7627 0.7627 0.7626 0.7626 0.7626 0.7626 0.7626 0.7626 0.7626 0.7626 0.7626 0.7626 0.7626 0.7626 0.7626 0.7626 0.7626 0.7626 0.7626 0.7626 0.7626 0.7626 0.7626 0.7626 0.7626 0.7626 open 1 1 1 -875.721649108685 -875.721652859959 -0.000003751275 -875.721653097434 -0.000000237475 -875.721653116547 -0.000000019113 -875.721653125233 -0.000000008687 -875.721653126493 -0.000000001260 -875.721653127173 -0.000000000680 -875.721653127335 -0.000000000162 -875.721653127407 -0.000000000072 -875.721653127416 -0.000000000009 -875.721653127 10 0.7626 6.851826958275e+02 -4.336940907099e+03 1.592079535212e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572666568 LenY= 1572571263 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. 0.7626 (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 I C C C C C C H H H H H C C C H N N N H B H H H H C H H H 127 13 13 13 13 13 13 1 1 1 1 1 13 13 13 1 14 14 14 1 11 1 1 1 1 13 1 1 1 0.00004 0.00370 0.59034 -0.00039 0.05435 -0.01188 0.05592 0.00968 0.00955 0.00203 0.00099 0.00208 0.00130 -0.00005 -0.00048 -0.00004 0.00017 -0.00022 -0.00031 -0.00001 -0.00078 0.00008 0.00035 -0.00000 -0.00002 0.00008 0.00000 -0.00001 -0.00000 0.03648 4.15441 663.65151 -0.43709 61.09618 -13.35865 62.85991 43.24866 42.70395 9.06436 4.42356 9.28607 1.46397 -0.05181 -0.54108 -0.18027 0.05513 -0.07225 -0.09977 -0.02945 -1.11599 0.33690 1.54751 -0.01413 -0.08488 0.09117 0.01060 -0.04036 -0.00338 0.01302 1.48240 236.80736 -0.15596 21.80064 -4.76670 22.42998 15.43220 15.23783 3.23439 1.57843 3.31350 0.52238 -0.01849 -0.19307 -0.06433 0.01967 -0.02578 -0.03560 -0.01051 -0.39821 0.12021 0.55219 -0.00504 -0.03029 0.03253 0.00378 -0.01440 -0.00121 0.01217 1.38576 221.37032 -0.14580 20.37949 -4.45597 20.96781 14.42620 14.24451 3.02355 1.47554 3.09750 0.48833 -0.01728 -0.18049 -0.06013 0.01839 -0.02410 -0.03328 -0.00982 -0.37225 0.11238 0.51619 -0.00471 -0.02831 0.03041 0.00354 -0.01346 -0.00113 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 0.031319 0.044922 0.874448 0.027881 0.036593 0.032740 0.038528 -0.007511 -0.009657 0.000163 0.000938 0.002660 -0.001506 -0.001918 -0.002329 -0.001118 -0.002914 -0.001345 -0.001290 -0.003001 0.000647 -0.000060 0.000024 -0.000641 -0.001791 -0.001123 -0.000917 -0.000603 -0.001039 -0.013540 -0.075523 -0.372304 -0.054849 -0.004559 -0.038913 -0.006408 -0.006616 -0.004089 -0.002046 -0.001714 -0.004259 0.004859 0.003703 -0.000474 -0.000085 0.003133 0.003487 0.003406 -0.002512 0.001069 0.000258 0.001434 0.001556 -0.000851 0.002265 0.001916 0.001387 0.001726 -0.017779 0.030601 -0.502143 0.026967 -0.032034 0.006173 -0.032120 0.014127 0.013746 0.001884 0.000776 0.001599 -0.003352 -0.001785 0.002803 0.001203 -0.000220 -0.002143 -0.002116 0.005514 -0.001716 -0.000198 -0.001459 -0.000915 0.002642 -0.001142 -0.000999 -0.000784 -0.000687 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 -0.015016 -0.001809 0.220586 0.043595 0.008249 0.012649 0.006475 -0.003800 0.002197 0.003822 0.000533 -0.002291 -0.002572 0.001929 -0.000253 -0.000288 0.000243 0.001571 -0.000355 -0.001108 -0.002370 -0.001308 -0.001453 0.002179 0.000457 -0.000765 -0.001577 -0.000598 -0.000165 -0.003589 0.062709 -0.019028 -0.035542 -0.010093 0.005152 0.002259 0.008558 -0.004091 -0.005854 0.000345 0.007094 -0.001062 0.000676 -0.000241 -0.000343 0.000242 0.000049 0.000084 -0.002247 -0.000896 -0.001004 -0.000188 0.001253 0.000982 0.000204 0.000632 0.000084 0.000025 0.000975 -0.055323 0.059541 -0.075941 0.015620 -0.030764 0.017727 -0.011740 -0.014037 -0.004599 -0.001690 -0.002308 0.003056 0.002558 0.003409 0.001766 0.004508 -0.000216 -0.001270 0.003747 0.001171 0.001694 0.000369 0.001847 0.002532 -0.001059 -0.001870 -0.000462 -0.001214 0.2725 0.7564 0.5947 -0.1204 -0.5864 0.801 0.9546 -0.2899 -0.0688 -0.0182 -0.018 0.0361 -1.955 -1.93 3.885 -0.697 -0.689 1.386 -0.652 -0.644 1.296 1 I 127 -0.178 0.8772 0.4459 0.707 0.4291 -0.5621 0.6845 -0.2152 0.6966 -0.1033 -0.006 0.1093 -13.858 -0.81 14.668 -4.945 -0.289 5.234 -4.623 -0.27 4.893 2 C 13 0.0813 -0.4418 0.8934 -0.1482 0.8811 0.4491 0.9856 0.1689 -0.0061 -0.5333 -0.3791 0.9124 -71.566 -50.867 122.432 -25.536 -18.15 43.687 -23.872 -16.967 40.839 3 C 13 -0.164 0.8712 0.4628 0.813 -0.1463 0.5635 -0.5586 -0.4687 0.6843 -0.1034 -0.0046 0.108 -13.875 -0.617 14.492 -4.951 -0.22 5.171 -4.628 -0.206 4.834 4 C 13 0.1604 -0.4179 0.8942 -0.0875 0.8964 0.4346 0.9832 0.148 -0.1073 -0.0411 0.0022 0.0389 -5.521 0.297 5.225 -1.97 0.106 1.864 -1.842 0.099 1.743 5 C 13 -0.1507 0.8827 0.4451 0.083 -0.4373 0.8955 0.9851 0.1719 -0.0074 -0.0566 0.0217 0.0349 -7.593 2.909 4.684 -2.709 1.038 1.672 -2.533 0.97 1.563 6 C 13 0.0118 -0.456 0.8899 -0.1799 0.8745 0.4505 0.9836 0.1654 0.0717 -0.0412 0.0014 0.0398 -5.525 0.187 5.338 -1.971 0.067 1.905 -1.843 0.062 1.781 7 C 13 -0.0331 0.907 0.4198 0.9536 0.1544 -0.2584 0.2991 -0.3918 0.8701 -0.0119 -0.0104 0.0224 -6.355 -5.573 11.928 -2.268 -1.989 4.256 -2.12 -1.859 3.979 8 H 1 0.0298 0.874 0.485 0.9891 -0.0959 0.1121 -0.1445 -0.4763 0.8673 -0.0118 -0.0103 0.0221 -6.298 -5.514 11.811 -2.247 -1.967 4.215 -2.101 -1.839 3.94 9 H 1 0.0964 0.7916 0.6034 0.8073 -0.4168 0.4178 -0.5822 -0.4468 0.6793 -0.0051 -0.0048 0.0099 -2.714 -2.582 5.296 -0.968 -0.921 1.89 -0.905 -0.861 1.767 10 H 1 -0.1721 0.878 0.4467 0.9788 0.2036 -0.023 0.1112 -0.4333 0.8944 -0.0027 0.001 0.0016 -1.429 0.555 0.874 -0.51 0.198 0.312 -0.477 0.185 0.292 11 H 1 -0.3494 0.7092 0.6123 0.6076 0.669 -0.4282 0.7133 -0.2224 0.6646 -0.0051 -0.0049 0.01 -2.733 -2.594 5.327 -0.975 -0.926 1.901 -0.912 -0.865 1.777 12 H 1 0.0934 -0.2891 0.9527 0.9438 0.3304 0.0077 -0.317 0.8985 0.3037 -0.0044 -0.0024 0.0068 -0.588 -0.324 0.912 -0.21 -0.116 0.326 -0.196 -0.108 0.304 13 C 13 0.2251 -0.4132 0.8824 0.9354 -0.1618 -0.3144 0.2727 0.8962 0.3501 -0.0028 -0.0025 0.0053 -0.377 -0.333 0.71 -0.135 -0.119 0.253 -0.126 -0.111 0.237 14 C 13 0.277 0.8199 -0.501 0.9597 -0.2109 0.1855 -0.0464 0.5322 0.8453 -0.0026 -0.0023 0.005 -0.355 -0.311 0.666 -0.127 -0.111 0.238 -0.118 -0.104 0.222 15 C 13 0.2421 0.8111 -0.5324 0.9625 -0.1314 0.2375 -0.1227 0.57 0.8125 -0.0013 -0.0012 0.0025 -0.71 -0.621 1.331 -0.253 -0.221 0.475 -0.237 -0.207 0.444 16 H 1 -0.1366 -0.5614 0.8162 0.9899 -0.1079 0.0915 0.0367 0.8205 0.5705 -0.0034 -0.0029 0.0063 -0.13 -0.113 0.242 -0.046 -0.04 0.086 -0.043 -0.038 0.081 17 N 14 -0.2601 0.1086 0.9595 0.923 -0.2638 0.2801 0.2836 0.9584 -0.0316 -0.0022 -0.0018 0.004 -0.084 -0.069 0.153 -0.03 -0.024 0.054 -0.028 -0.023 0.051 18 N 14 -0.0055 0.2136 0.9769 0.9973 0.0722 -0.0102 -0.0727 0.9742 -0.2135 -0.0024 -0.0013 0.0037 -0.092 -0.051 0.143 -0.033 -0.018 0.051 -0.031 -0.017 0.048 19 N 14 0.3745 0.89 -0.2601 0.8983 -0.2788 0.3396 -0.2297 0.3608 0.9039 -0.0041 -0.0035 0.0076 -2.174 -1.871 4.045 -0.776 -0.668 1.443 -0.725 -0.624 1.349 20 H 1 0.0295 -0.323 0.9459 0.7627 0.6189 0.1876 -0.6461 0.716 0.2646 -0.0021 -0.0015 0.0036 -0.367 -0.256 0.623 -0.131 -0.091 0.222 -0.122 -0.085 0.208 21 B 11 -0.1237 -0.6967 0.7066 0.851 0.2917 0.4366 -0.5103 0.6554 0.5568 -0.0017 -0.001 0.0027 -0.903 -0.546 1.449 -0.322 -0.195 0.517 -0.301 -0.182 0.483 22 H 1 0.0061 -0.1217 0.9926 0.8499 0.5236 0.059 -0.5268 0.8433 0.1066 -0.0015 -9.0E-4 0.0024 -0.803 -0.472 1.275 -0.287 -0.168 0.455 -0.268 -0.157 0.425 23 H 1 0.7997 -0.1915 -0.569 0.3579 -0.609 0.7079 0.4821 0.7697 0.4185 -0.0021 -0.0019 0.0039 -1.096 -0.998 2.094 -0.391 -0.356 0.747 -0.366 -0.333 0.699 24 H 1 0.2382 0.8397 -0.488 0.9547 -0.2948 -0.0414 0.1786 0.4561 0.8718 -0.0022 -0.002 0.0042 -1.17 -1.053 2.224 -0.418 -0.376 0.794 -0.39 -0.351 0.742 25 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1.32176 1.33072 1.33898 1.36007 1.36632 1.37262 1.38494 1.42714 1.49228 1.51894 1.52994 1.53066 1.54854 1.56249 1.57929 1.58353 1.60241 1.62091 1.63918 1.66513 1.71751 1.72147 1.74463 1.77395 1.77653 1.78119 1.79841 1.81921 1.82411 1.83506 1.84294 1.84802 1.84899 1.86609 1.87080 1.87346 1.88023 1.88916 1.90384 1.92848 1.93448 1.95309 1.95452 1.98184 1.99213 1.99846 2.01350 2.03641 2.05695 2.06451 2.07271 2.08164 2.10182 2.11788 2.14459 2.16057 2.17627 2.18315 2.20065 2.23931 2.24575 2.25697 2.26615 2.31105 2.34496 2.37662 2.38421 2.38711 2.38932 2.39989 2.41227 2.41309 2.43349 2.44024 2.46282 2.52214 2.54649 2.57414 2.60177 2.60596 2.62522 2.63981 2.66860 2.68626 2.70733 2.72772 2.72959 2.76807 2.79816 2.80412 2.82184 2.83229 2.86863 2.88043 2.90577 2.91022 2.93061 2.97381 2.99940 3.00328 3.00581 3.02372 3.09754 3.11067 3.14886 3.19986 3.26154 3.27455 3.40756 3.47026 3.55099 3.67631 18.92964 19.02892 19.11499 56.77568 -14.56507 -14.55112 -14.50418 -10.39924 -10.39176 -10.36829 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0.66400 0.66928 0.67696 0.68523 0.69397 0.71078 0.71492 0.72148 0.72383 0.73149 0.73674 0.74578 0.75153 0.75701 0.76335 0.77124 0.77656 0.77930 0.79072 0.79830 0.80340 0.81260 0.82285 0.82516 0.84149 0.85073 0.85963 0.86338 0.87161 0.88810 0.89472 0.91105 0.91618 0.96029 0.97515 0.98528 0.99262 0.99722 1.00449 1.02598 1.07798 1.09650 1.11615 1.14287 1.16526 1.18382 1.19516 1.21870 1.24642 1.26314 1.28013 1.29168 1.30591 1.32380 1.33243 1.33978 1.36115 1.36744 1.37330 1.38867 1.42777 1.49292 1.52117 1.53046 1.54232 1.55603 1.56519 1.58105 1.58598 1.60553 1.62133 1.64236 1.66528 1.71940 1.72882 1.74876 1.77423 1.77689 1.78249 1.80213 1.82375 1.82667 1.83689 1.84695 1.85102 1.85239 1.86953 1.87376 1.87539 1.88310 1.89149 1.90990 1.93291 1.94559 1.95367 1.95584 1.98449 1.99597 2.00453 2.01853 2.03816 2.05789 2.06495 2.07362 2.08208 2.10377 2.13024 2.14592 2.16120 2.17661 2.18367 2.20088 2.24682 2.24849 2.26181 2.27196 2.31111 2.35271 2.37740 2.38995 2.39128 2.40051 2.40279 2.41328 2.42275 2.43466 2.44550 2.46294 2.52226 2.54651 2.57424 2.60274 2.60986 2.62562 2.63990 2.67001 2.68708 2.70893 2.73420 2.73756 2.76811 2.79908 2.80500 2.82205 2.83237 2.86872 2.88055 2.90615 2.93149 2.93368 2.97847 2.99959 3.00352 3.00601 3.02397 3.10046 3.11632 3.14902 3.20444 3.26154 3.28275 3.40757 3.47027 3.55099 3.68287 18.92995 19.03031 19.11532 56.77582 2-A. 2.29003460e+00 1.14859654e+00 6.63267168e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8207 2.9194 1.6859 6.7265 -117.5552 -110.7095 -97.6962 -0.9203 7.5535 -5.0509 -8.9016 -2.0558 10.9574 -0.9203 7.5535 -5.0509 -32.3603 -19.9973 0.1614 -43.4695 -15.9977 2.7015 -16.8499 0.4543 -5.4012 3.8086 -2776.5888 -1571.3583 -881.0149 126.6092 73.5304 114.8506 -55.3393 47.0324 -23.0095 -787.5303 -618.4727 -397.0115 -15.8829 58.9653 45.1827 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -875.7216531 0.762611 0. 0.750093 5.932E-9 4.094E-6 0.8045374,5.246795,-6.0513324,-6.3788855,4.7895308,-2.5161621 C01 [X(C10H14B1I1N3)] -0.4071767 1.6796365 2.0041168 0.000007243 0.000001994 0.000006467 0.000000803 0.000003478 0.000000371 0.000002578 -0.000002539 0.000003995 -0.000002142 -0.000003019 -0.000004489 -0.000002083 0.000004270 0.000002293 0.000006729 0.000001178 0.000002982 -0.000006089 -0.000004775 -0.000008195 0.000001066 -0.000002418 -0.000001252 0.000003088 0.000001307 0.000003357 0.000000304 0.000000318 0.000000500 -0.000001733 0.000000953 -0.000001833 0.000000195 -0.000000735 -0.000002233 -0.000015966 0.000012155 -0.000006865 0.000002846 0.000004887 -0.000003180 0.000003517 0.000001654 -0.000001635 -0.000001552 -0.000000894 -0.000001862 0.000001913 -0.000009301 0.000001621 0.000003185 0.000002157 -0.000002251 -0.000004850 -0.000001992 0.000007261 -0.000002515 -0.000007563 -0.000002779 0.000006324 0.000003904 0.000007285 0.000000828 -0.000001979 -0.000000191 -0.000001121 -0.000004535 0.000002216 -0.000005071 -0.000002851 -0.000001999 -0.000000278 -0.000001499 -0.000002456 0.000002388 -0.000001942 -0.000003088 0.000000071 0.000001376 0.000000475 0.000000095 0.000001482 0.000003056 0.000000230 0.000004929 0.000002426 299.84256999999985 AuxInfo=1/0/N:6,5,7,4,2,3;15,26,14,13,21,1,18,17,19/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;3.3,4.3,5.4,7.2/rA:29nIC3C2C3C3C3C3HHHHHC3C3CHNN2NHB4HHHHCHHH/rB:;s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;;;;s15;s13s14s15;s14;s13s18;s15;s1s13;s21;s21;s14;s15;s19;s26;s26;s26;/rC:-.07,-1.2972,-2.8593;-3.2724,.0741,-.4418;-2.2917,-.8956,-.3795;-1.7962,-1.4352,.7891;-2.3291,-.9591,1.994;-3.3175,.0272,1.9831;-3.7901,.5433,.7732;-3.642,.4569,-1.397;-1.0171,-2.202,.7788;-1.9636,-1.3554,2.9445;-3.7294,.3924,2.9266;-4.575,1.3048,.7733;.7662,.8194,-.7517;-.347,1.7119,.9147;-1.0134,2.4289,-1.4101;-.4049,3.1984,-1.9022;-.2148,1.699,-.4438;.4991,.9029,1.4744;1.1718,.3606,.4361;-1.3902,1.7263,-2.1644;1.3051,.4221,-2.2005;1.1515,1.3386,-2.983;2.4374,-.0112,-2.1405;-1.0845,2.3083,1.4461;-1.8579,2.892,-.887;2.1778,-.6586,.6609;1.9655,-1.5228,.0183;3.1765,-.269,.4261;2.1217,-.9434,1.7164; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 81 C1[X(C10H14BIN3)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.84256999999985 AuxInfo=1/0/N:6,5,7,4,2,3;15,26,14,13,21,1,18,17,19/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;3.3,4.3,5.4,7.2/rA:29nIC3C2C3C3C3C3HHHHHC3C3CHNN2NHB4HHHHCHHH/rB:;s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;;;;s15;s13s14s15;s14;s13s18;s15;s1s13;s21;s21;s14;s15;s19;s26;s26;s26;/rC:-.07,-1.2972,-2.8593;-3.2724,.0741,-.4418;-2.2917,-.8956,-.3795;-1.7962,-1.4352,.7891;-2.3291,-.9591,1.994;-3.3175,.0272,1.9831;-3.7901,.5433,.7732;-3.642,.4569,-1.397;-1.0171,-2.202,.7788;-1.9636,-1.3554,2.9445;-3.7294,.3924,2.9266;-4.575,1.3048,.7733;.7662,.8194,-.7517;-.347,1.7119,.9147;-1.0134,2.4289,-1.4101;-.4049,3.1984,-1.9022;-.2148,1.699,-.4438;.4991,.9029,1.4744;1.1718,.3606,.4361;-1.3902,1.7263,-2.1644;1.3051,.4221,-2.2005;1.1515,1.3386,-2.983;2.4374,-.0112,-2.1405;-1.0845,2.3083,1.4461;-1.8579,2.892,-.887;2.1778,-.6586,.6609;1.9655,-1.5228,.0183;3.1765,-.269,.4261;2.1217,-.9434,1.7164; 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 29 127 12 12 12 12 12 12 1 1 1 1 1 12 12 12 1 14 14 14 1 11 1 1 1 1 12 1 1 1 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 1 1 1 1 1 0 0 0 1 2 2 2 1 3 1 1 1 1 0 1 1 1 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "1tay_PhI_add2.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 1 1 1 2 2 2 3 4 4 5 5 6 6 7 13 13 13 14 14 14 15 15 15 15 18 19 21 21 26 26 26 3 13 21 3 7 8 4 5 9 6 10 7 11 12 17 19 21 17 18 24 16 17 20 25 19 26 22 23 27 28 29 3.3537 3.1018 2.298 1.3805 1.4016 1.0935 1.3792 1.4009 1.0932 1.3964 1.0927 1.3977 1.0923 1.0936 1.353 1.3364 1.596 1.365 1.2976 1.0872 1.0975 1.4506 1.0975 1.0961 1.3508 1.4496 1.2149 1.2139 1.0977 1.0975 1.0947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 7 1 1 2 3 3 5 4 4 6 5 5 7 2 2 6 1 1 17 17 19 17 17 18 16 16 16 17 17 20 13 13 14 14 13 13 18 1 1 13 13 22 19 19 19 27 27 28 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 13 13 13 13 13 14 14 14 15 15 15 15 15 15 17 17 17 18 19 19 19 21 21 21 21 21 26 26 26 26 26 26 13 7 8 8 2 4 4 5 9 9 6 10 10 7 11 11 6 12 12 17 19 19 21 21 18 24 24 17 20 25 20 25 25 14 15 15 19 18 26 26 22 23 22 23 23 27 28 29 28 29 29 66.0725 117.2848 121.7025 121.0096 121.4223 109.9768 124.6298 117.3303 121.5008 121.1688 120.1709 119.8449 119.9822 120.4575 119.7559 119.7851 120.125 119.8864 119.9832 113.7496 116.8358 103.9443 127.8212 128.2341 111.1166 123.8769 124.9912 110.257 109.3295 110.1775 108.9501 108.5969 109.5072 107.6293 125.0778 127.2179 104.0908 113.2164 126.146 120.577 107.7066 107.7773 110.7416 111.0356 114.7749 109.1804 110.4131 107.2645 109.2871 110.4719 110.2015 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A52 A53 3 3 1 1 21 21 20 20 -1 -2 119.0035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 118.3265 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 13 13 3 3 2 2 4 4 7 7 8 8 3 3 8 8 1 1 2 2 3 3 9 9 4 4 10 10 5 5 11 11 1 1 19 19 21 21 1 1 17 17 21 21 17 17 19 19 18 18 24 24 17 24 16 16 20 20 25 25 14 14 13 13 13 18 18 18 1 1 1 1 3 3 3 3 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 19 19 19 19 19 19 3 3 13 13 21 21 21 21 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 17 17 17 17 18 18 17 17 17 17 17 17 19 19 26 26 26 26 26 26 2 4 17 19 22 23 22 23 1 4 1 4 6 12 6 12 5 9 5 9 6 10 6 10 7 11 7 11 2 12 2 12 14 15 14 15 14 15 18 26 18 26 18 26 22 23 22 23 13 15 13 15 19 19 13 14 13 14 13 14 13 26 27 28 29 27 28 29 86.6438 -71.8924 -47.6995 73.4756 -20.8464 164.5934 -154.6763 30.7635 -154.9052 0.3903 25.7316 -178.9729 -0.2914 -179.4438 179.0765 -0.0759 157.5917 -22.2682 -0.1069 -179.9667 -0.2773 -179.766 179.583 0.0943 0.3651 179.91 179.8531 -0.602 -0.0714 179.0802 -179.6161 -0.4646 127.8007 -49.2365 -0.328 -177.3651 179.4425 2.4054 -126.1754 50.9868 0.0293 177.1914 -179.7399 -2.5777 27.9302 156.6659 -152.3534 -23.6177 0.5424 177.4975 -178.0945 -1.1395 -0.4989 178.1198 -71.2166 112.33 48.7673 -127.6861 167.9793 -8.4741 0.2918 -177.0466 -48.7904 71.382 -168.5183 128.1802 -111.6474 8.4522 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00050 0.00106 0.00225 0.00248 0.00369 0.00521 0.00729 0.00874 0.00969 0.01175 0.01700 0.01835 0.01946 0.01981 0.02343 0.02458 0.02581 0.02691 0.02794 0.03049 0.03071 0.03771 0.04395 0.05499 0.05862 0.05907 0.05981 0.06070 0.06250 0.06964 0.08012 0.09773 0.10508 0.10625 0.11229 0.11244 0.11959 0.12131 0.13303 0.13489 0.13551 0.13626 0.16923 0.17679 0.17937 0.18222 0.18491 0.19403 0.19487 0.19860 0.20644 0.23137 0.23221 0.24140 0.27435 0.28402 0.34579 0.34806 0.35065 0.35158 0.35557 0.35781 0.35883 0.35977 0.36163 0.36203 0.36335 0.36524 0.37616 0.38250 0.38564 0.41843 0.42160 0.42629 0.45414 0.47632 0.47924 0.49610 0.52104 0.52726 0.64986 Angle between quadratic step and forces= 79.22 degrees. 1 2 0.00042367 0.00000009 0.00000006 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 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 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 6.33752 5.86164 4.34261 2.60876 2.64867 2.06634 2.60634 2.64738 2.06584 2.63877 2.06499 2.64131 2.06409 2.06668 2.55687 2.52549 3.01608 2.57946 2.45205 2.05451 2.07396 2.74116 2.07407 2.07124 2.55267 2.73935 2.29578 2.29388 2.07430 2.07389 2.06869 1.15318 2.04701 2.12411 2.11202 2.11922 1.91946 2.17520 2.04780 2.12059 2.11479 2.09738 2.09169 2.09408 2.10238 2.09013 2.09064 2.09658 2.09241 2.09410 1.98530 2.03917 1.81417 2.23090 2.23811 1.93935 2.16206 2.18151 1.92435 1.90816 1.92296 1.90154 1.89537 1.91126 1.87848 2.18302 2.22037 1.81673 1.97600 2.20166 2.10447 1.87983 1.88107 1.93281 1.93794 2.00320 1.90556 1.92707 1.87212 1.90742 1.92810 1.92338 2.07700 2.06519 1.51222 -1.25476 -0.83251 1.28239 -0.36384 2.87270 -2.69961 0.53692 -2.70361 0.00681 0.44910 -3.12367 -0.00509 -3.13188 3.12547 -0.00132 2.75049 -0.38865 -0.00187 -3.14101 -0.00484 -3.13751 3.13431 0.00165 0.00637 3.14002 3.13903 -0.01051 -0.00125 3.12554 -3.13489 -0.00811 2.23054 -0.85934 -0.00572 -3.09560 3.13186 0.04198 -2.20218 0.88989 0.00051 3.09257 -3.13705 -0.04499 0.48747 2.73434 -2.65907 -0.41221 0.00947 3.09792 -3.10834 -0.01989 -0.00871 3.10878 -1.24296 1.96053 0.85115 -2.22854 2.93179 -0.14790 0.00509 -3.09005 -0.85155 1.24585 -2.94120 2.23717 -1.94862 0.14752 -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 -0.00001 -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 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 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 0.00001 -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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00069 -0.00032 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00003 0.00001 -0.00005 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00012 -0.00001 0.00000 0.00001 -0.00016 -0.00004 0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00005 -0.00023 0.00001 0.00009 -0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00004 0.00004 0.00000 -0.00001 -0.00005 0.00005 0.00003 -0.00008 0.00009 0.00001 0.00006 -0.00001 -0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00007 0.00028 -0.00033 0.00011 0.00028 0.00016 -0.00011 -0.00000 0.00006 0.00016 0.00052 -0.00000 0.00052 -0.00001 0.00005 -0.00002 0.00006 -0.00002 -0.00053 -0.00044 -0.00003 0.00006 0.00001 0.00003 -0.00008 -0.00005 0.00004 0.00000 0.00002 -0.00002 -0.00007 0.00000 -0.00003 0.00004 -0.00023 -0.00021 0.00002 0.00003 -0.00008 -0.00006 0.00006 -0.00011 -0.00001 -0.00018 0.00008 -0.00009 -0.00006 0.00010 -0.00018 -0.00002 -0.00001 -0.00003 0.00023 0.00021 0.00001 -0.00024 0.00027 0.00029 0.00028 0.00030 0.00027 0.00030 0.00000 0.00017 -0.00065 -0.00067 -0.00067 -0.00083 -0.00086 -0.00085 0.00069 -0.00032 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00003 0.00001 -0.00005 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00012 -0.00001 0.00000 0.00001 -0.00016 -0.00004 0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00005 -0.00023 0.00001 0.00009 -0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00004 0.00004 0.00000 -0.00001 -0.00005 0.00005 0.00003 -0.00008 0.00009 0.00001 0.00006 -0.00001 -0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00007 0.00028 -0.00033 0.00011 0.00028 0.00016 -0.00011 -0.00000 0.00006 0.00016 0.00052 -0.00000 0.00052 -0.00001 0.00005 -0.00002 0.00006 -0.00002 -0.00053 -0.00044 -0.00003 0.00006 0.00001 0.00003 -0.00008 -0.00005 0.00004 0.00000 0.00002 -0.00002 -0.00007 0.00000 -0.00003 0.00004 -0.00023 -0.00021 0.00002 0.00003 -0.00008 -0.00006 0.00006 -0.00011 -0.00001 -0.00018 0.00008 -0.00009 -0.00006 0.00010 -0.00018 -0.00002 -0.00001 -0.00003 0.00023 0.00021 0.00001 -0.00024 0.00027 0.00029 0.00028 0.00030 0.00027 0.00030 0.00000 0.00017 -0.00065 -0.00067 -0.00067 -0.00083 -0.00086 -0.00085 6.33820 5.86132 4.34262 2.60876 2.64866 2.06634 2.60633 2.64739 2.06584 2.63876 2.06499 2.64132 2.06409 2.06668 2.55684 2.52549 3.01604 2.57947 2.45206 2.05451 2.07396 2.74116 2.07408 2.07124 2.55266 2.73936 2.29577 2.29387 2.07432 2.07388 2.06869 1.15330 2.04700 2.12411 2.11202 2.11906 1.91942 2.17522 2.04779 2.12062 2.11478 2.09738 2.09167 2.09410 2.10238 2.09014 2.09064 2.09658 2.09242 2.09410 1.98536 2.03894 1.81418 2.23099 2.23800 1.93935 2.16206 2.18150 1.92435 1.90817 1.92296 1.90152 1.89537 1.91127 1.87848 2.18298 2.22041 1.81673 1.97599 2.20162 2.10452 1.87987 1.88099 1.93290 1.93794 2.00326 1.90555 1.92707 1.87210 1.90741 1.92813 1.92339 2.07693 2.06547 1.51189 -1.25465 -0.83223 1.28255 -0.36395 2.87269 -2.69955 0.53709 -2.70308 0.00681 0.44962 -3.12367 -0.00503 -3.13191 3.12553 -0.00134 2.74997 -0.38910 -0.00189 -3.14095 -0.00483 -3.13748 3.13424 0.00159 0.00641 3.14002 3.13904 -0.01053 -0.00132 3.12554 -3.13493 -0.00807 2.23031 -0.85955 -0.00571 -3.09557 3.13178 0.04192 -2.20211 0.88978 0.00050 3.09239 -3.13697 -0.04508 0.48741 2.73443 -2.65925 -0.41223 0.00945 3.09788 -3.10811 -0.01968 -0.00870 3.10853 -1.24269 1.96082 0.85143 -2.22824 2.93206 -0.14761 0.00510 -3.08988 -0.85220 1.24518 -2.94187 2.23633 -1.94947 0.14667 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001758 0.000424 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.982410e-09 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 1 1 1 2 2 2 3 4 4 5 5 6 6 7 13 13 13 14 14 14 15 15 15 15 18 19 21 21 26 26 26 3 13 21 3 7 8 4 5 9 6 10 7 11 12 17 19 21 17 18 24 16 17 20 25 19 26 22 23 27 28 29 3.3537 3.1018 2.298 1.3805 1.4016 1.0935 1.3792 1.4009 1.0932 1.3964 1.0927 1.3977 1.0923 1.0936 1.353 1.3364 1.596 1.365 1.2976 1.0872 1.0975 1.4506 1.0975 1.0961 1.3508 1.4496 1.2149 1.2139 1.0977 1.0975 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 7 1 1 2 3 3 5 4 4 6 5 5 7 2 2 6 1 1 17 17 19 17 17 18 16 16 16 17 17 20 13 13 14 14 13 13 18 1 1 13 13 22 19 19 19 27 27 28 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 13 13 13 13 13 14 14 14 15 15 15 15 15 15 17 17 17 18 19 19 19 21 21 21 21 21 26 26 26 26 26 26 13 7 8 8 2 4 4 5 9 9 6 10 10 7 11 11 6 12 12 17 19 19 21 21 18 24 24 17 20 25 20 25 25 14 15 15 19 18 26 26 22 23 22 23 23 27 28 29 28 29 29 66.0725 117.2848 121.7025 121.0096 121.4223 109.9768 124.6298 117.3303 121.5008 121.1688 120.1709 119.8449 119.9822 120.4575 119.7559 119.7851 120.125 119.8864 119.9832 113.7496 116.8358 103.9443 127.8212 128.2341 111.1166 123.8769 124.9912 110.257 109.3295 110.1775 108.9501 108.5969 109.5072 107.6293 125.0778 127.2179 104.0908 113.2164 126.146 120.577 107.7066 107.7773 110.7416 111.0356 114.7749 109.1804 110.4131 107.2645 109.2871 110.4719 110.2015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 3 1 21 20 -1 119.0035 -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 13 13 3 3 2 2 4 4 7 7 8 8 3 3 8 8 1 1 2 2 3 3 9 9 4 4 10 10 5 5 11 11 1 1 19 19 21 21 1 1 17 17 21 21 17 17 19 19 18 18 24 24 17 24 16 16 20 20 25 25 14 14 13 13 13 18 18 1 1 1 1 3 3 3 3 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 19 19 19 19 19 3 3 13 13 21 21 21 21 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 17 17 17 17 18 18 17 17 17 17 17 17 19 19 26 26 26 26 26 2 4 17 19 22 23 22 23 1 4 1 4 6 12 6 12 5 9 5 9 6 10 6 10 7 11 7 11 2 12 2 12 14 15 14 15 14 15 18 26 18 26 18 26 22 23 22 23 13 15 13 15 19 19 13 14 13 14 13 14 13 26 27 28 29 27 28 86.6438 -71.8924 -47.6995 73.4756 -20.8464 164.5934 -154.6763 30.7635 -154.9052 0.3903 25.7316 -178.9729 -0.2914 -179.4438 179.0765 -0.0759 157.5917 -22.2682 -0.1069 -179.9667 -0.2773 -179.766 179.583 0.0943 0.3651 179.91 179.8531 -0.602 -0.0714 179.0802 -179.6161 -0.4646 127.8007 -49.2365 -0.328 -177.3651 179.4425 2.4054 -126.1754 50.9868 0.0293 177.1914 -179.7399 -2.5777 27.9302 156.6659 -152.3534 -23.6177 0.5424 177.4975 -178.0945 -1.1395 -0.4989 178.1198 -71.2166 112.33 48.7673 -127.6861 167.9793 -8.4741 0.2918 -177.0466 -48.7904 71.382 -168.5183 128.1802 -111.6474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 292 A 292 515 308 63 62 1183.9836436488 29 29 29 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 -0.0266207167 0.000000 4.240307 0.000000 3.353670 1.380495 0.000000 4.038539 2.443763 1.379215 0.000000 5.364090 2.809008 2.374669 1.400933 0.000000 5.979162 2.425819 2.736016 2.424627 1.396378 0.000000 5.515641 1.401613 2.375768 2.808980 2.425317 1.397719 0.000000 4.239692 1.093460 2.165167 3.430178 3.902326 3.422782 2.176997 0.000000 3.866772 3.428774 2.161700 1.093196 2.177837 3.422234 3.902081 4.323670 0.000000 6.105266 3.901737 3.371669 2.163418 1.092743 2.160791 3.414073 4.995067 2.510567 0.000000 7.051440 3.414113 3.828277 3.412640 2.157977 1.092267 2.159495 4.324958 4.324369 2.484574 0.000000 6.345251 2.165217 3.374052 3.902558 3.414661 2.162752 1.093641 2.509910 4.995677 4.314043 2.486855 0.000000 3.101846 4.118440 3.525675 3.744731 4.503707 4.978345 4.812614 4.469957 3.827802 5.083720 5.824280 5.575849 0.000000 4.834767 3.616701 3.500820 3.467020 3.496912 3.578290 3.638757 4.216236 3.973263 4.017790 4.150835 4.249980 2.193765 0.000000 4.107814 3.403751 3.707817 4.514392 4.979705 4.752990 4.003982 3.286142 5.122150 5.846914 5.507278 4.326172 2.488107 2.522408 0.000000 4.608526 4.485080 4.757989 5.536045 6.013928 5.799569 5.066155 4.271981 6.060241 6.830583 6.499372 5.304077 2.890381 3.185485 1.097494 0.000000 3.851323 3.462508 3.324019 3.720697 4.180782 4.279249 3.949593 3.767943 4.166100 4.885567 5.041720 4.544060 1.353038 1.364994 1.450561 2.100240 0.000000 4.893446 4.310750 3.802586 3.347289 3.425735 3.948679 4.360933 5.058956 3.524681 3.650490 4.499886 5.138082 2.243666 1.297569 3.596733 4.181826 2.196152 0.000000 3.892332 4.539063 3.773395 3.486809 4.052747 4.760056 4.976634 5.151948 3.387569 4.366614 5.497669 5.833627 1.336430 2.088502 3.530062 4.000833 2.118549 1.350815 0.000000 3.371619 3.039672 3.297384 4.345433 5.038417 4.878886 3.973436 2.696473 4.922761 5.993925 5.759236 4.353216 2.732832 3.251052 1.097548 1.790676 2.083929 4.181940 3.897692 0.000000 2.298013 4.916037 4.241381 4.690953 5.719238 6.247221 5.900739 5.012108 4.599482 6.349468 7.185674 6.648227 1.596042 3.754677 3.166621 3.274282 2.650749 3.792904 2.640742 2.994543 0.000000 2.907747 5.256190 4.860618 5.532762 6.493493 6.808442 6.257879 5.125542 5.602731 7.217878 7.722790 6.848673 2.323075 4.192467 2.889574 2.655060 2.905860 4.525952 3.556338 2.698335 1.214876 0.000000 2.908213 5.957734 5.123273 5.341688 6.380679 7.079938 6.897761 6.142638 5.025567 6.858125 7.991716 7.706935 2.326299 4.478416 4.289011 4.293823 3.582956 4.202436 2.894675 4.203644 1.213870 2.045815 0.000000 5.706649 3.652752 3.880019 3.866713 3.539064 3.236980 3.299672 4.248779 4.559903 4.054723 3.585735 3.693708 3.236089 1.087198 2.859621 3.530588 2.167861 2.117460 3.147138 3.669881 4.750371 5.055416 5.536048 0.000000 4.963510 3.184253 3.845924 4.640814 4.832507 4.309869 3.464903 3.061542 5.425008 5.721197 4.928820 3.557839 3.346604 2.630847 1.096052 1.798795 2.078344 3.884336 4.163860 1.791465 4.222631 3.982844 5.333834 2.526296 0.000000 4.225227 5.608667 4.595101 4.051175 4.709557 5.693627 6.088755 6.272974 3.550187 4.780368 6.413465 7.033408 2.484509 3.472530 4.899521 5.302453 3.535986 2.432744 1.449601 5.138222 3.180774 4.280230 2.886953 4.479027 5.593725 0.000000 3.532007 5.495201 4.321523 3.840850 4.760802 5.845836 6.161645 6.112885 3.152138 4.901930 6.675165 7.165524 2.741819 4.076141 5.150753 5.621112 3.917574 3.186673 2.086092 5.155820 3.023594 4.225935 2.677372 5.100857 5.910070 1.097674 0.000000 4.731965 6.516077 5.562652 5.120511 5.766010 6.684676 7.022391 7.095344 4.631216 5.826145 7.374350 7.917349 2.895112 4.071585 5.310884 5.501824 4.016307 3.104991 2.101308 5.616720 3.298350 4.278698 2.683346 5.083211 6.087820 1.097454 1.790276 0.000000 5.085882 5.898171 4.885961 4.056002 4.459433 5.531518 6.168332 6.698841 3.509337 4.285716 6.122329 7.126682 3.322119 3.713156 5.565561 6.052402 4.136136 2.469804 2.059524 5.875499 4.227739 5.313511 3.980541 4.574449 6.109377 1.094705 1.801055 1.797920 0.000000 C10H14BIN3(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 0 299.84256999999985 AuxInfo=1/0/N:6,5,7,4,2,3;15,26,14,13,21,1,18,17,19/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;3.3,4.3,5.4,7.2/rA:29nIC3C2C3C3C3C3HHHHHC3C3CHNN2NHB4HHHHCHHH/rB:;s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;;;;s15;s13s14s15;s14;s13s18;s15;s1s13;s21;s21;s14;s15;s19;s26;s26;s26;/rC:-2.1967,-.8465,-.1801;1.8103,-1.9569,.6514;1.0777,-1.5251,-.4361;1.6089,-.8773,-1.5317;2.99,-.6426,-1.533;3.7727,-1.0537,-.4521;3.1897,-1.7086,.6363;1.3414,-2.4813,1.4885;.9797,-.5565,-2.3661;3.4536,-.1291,-2.3789;4.8491,-.8686,-.4609;3.8123,-2.0405,1.4719;-.3564,1.5438,.5418;1.8159,1.6555,.8267;.493,.4827,2.6258;-.0107,1.1038,3.3775;.6495,1.2211,1.3872;1.5986,2.2396,-.3114;.2599,2.1585,-.4723;-.1098,-.414,2.4324;-1.9152,1.2499,.718;-2.2115,1.1906,1.8947;-2.5815,2.0257,.0642;2.7957,1.505,1.2732;1.4855,.1862,2.9839;-.369,2.6551,-1.6803;-1.0129,1.8715,-2.1001;-.9755,3.5426,-1.459;.4315,2.9097,-2.3823; 0.5682073 0.3168463 0.2680383 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -875.721653127409 -875.721653127 1 0.7626 6.851826950390e+02 -4.336940910551e+03 1.592079539453e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572666568 LenY= 1572571263 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. 0.7626 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 8706 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= 87 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= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 3.19D-14 1.11D-09 XBig12= 1.96D+02 4.77D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.19D-14 1.11D-09 XBig12= 2.19D+01 1.24D+00. 87 vectors produced by pass 2 Test12= 3.19D-14 1.11D-09 XBig12= 4.86D-01 1.03D-01. 87 vectors produced by pass 3 Test12= 3.19D-14 1.11D-09 XBig12= 8.83D-03 1.78D-02. 87 vectors produced by pass 4 Test12= 3.19D-14 1.11D-09 XBig12= 1.07D-04 1.62D-03. 87 vectors produced by pass 5 Test12= 3.19D-14 1.11D-09 XBig12= 1.34D-06 2.25D-04. 86 vectors produced by pass 6 Test12= 3.19D-14 1.11D-09 XBig12= 1.28D-08 1.59D-05. 53 vectors produced by pass 7 Test12= 3.19D-14 1.11D-09 XBig12= 1.00D-10 9.40D-07. 14 vectors produced by pass 8 Test12= 3.19D-14 1.11D-09 XBig12= 8.43D-13 7.20D-08. 3 vectors produced by pass 9 Test12= 3.19D-14 1.11D-09 XBig12= 9.26D-15 7.96D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 678 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.076 1.912 139.701 3.789 -14.542 149.852 210.692 12.591 164.151 6.698 -22.496 188.546 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 I C C C C C C H H H H H C C C H N N N H B H H H H C H H H 127 13 13 13 13 13 13 1 1 1 1 1 13 13 13 1 14 14 14 1 11 1 1 1 1 13 1 1 1 0.00004 0.00370 0.59034 -0.00039 0.05435 -0.01188 0.05592 0.00968 0.00955 0.00203 0.00099 0.00208 0.00130 -0.00005 -0.00048 -0.00004 0.00017 -0.00022 -0.00031 -0.00001 -0.00078 0.00008 0.00035 -0.00000 -0.00002 0.00008 0.00000 -0.00001 -0.00000 0.03648 4.15445 663.65151 -0.43724 61.09624 -13.35871 62.85996 43.24859 42.70404 9.06431 4.42357 9.28608 1.46397 -0.05181 -0.54109 -0.18027 0.05513 -0.07225 -0.09977 -0.02945 -1.11599 0.33689 1.54751 -0.01413 -0.08488 0.09117 0.01061 -0.04036 -0.00338 0.01302 1.48241 236.80736 -0.15602 21.80066 -4.76672 22.43000 15.43217 15.23786 3.23437 1.57844 3.31351 0.52238 -0.01849 -0.19307 -0.06433 0.01967 -0.02578 -0.03560 -0.01051 -0.39821 0.12021 0.55219 -0.00504 -0.03029 0.03253 0.00378 -0.01440 -0.00121 0.01217 1.38578 221.37032 -0.14585 20.37951 -4.45599 20.96782 14.42618 14.24453 3.02353 1.47554 3.09750 0.48833 -0.01728 -0.18049 -0.06013 0.01839 -0.02410 -0.03328 -0.00982 -0.37225 0.11238 0.51619 -0.00471 -0.02831 0.03041 0.00354 -0.01346 -0.00113 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 0.031320 0.044922 0.874447 0.027881 0.036593 0.032740 0.038528 -0.007511 -0.009657 0.000163 0.000938 0.002660 -0.001506 -0.001918 -0.002329 -0.001118 -0.002914 -0.001345 -0.001290 -0.003001 0.000647 -0.000060 0.000024 -0.000641 -0.001791 -0.001123 -0.000917 -0.000603 -0.001039 -0.013540 -0.075523 -0.372304 -0.054849 -0.004558 -0.038913 -0.006408 -0.006616 -0.004089 -0.002046 -0.001714 -0.004259 0.004859 0.003703 -0.000474 -0.000085 0.003133 0.003487 0.003406 -0.002512 0.001069 0.000258 0.001434 0.001556 -0.000851 0.002265 0.001916 0.001387 0.001726 -0.017779 0.030601 -0.502143 0.026967 -0.032034 0.006173 -0.032120 0.014127 0.013746 0.001884 0.000776 0.001599 -0.003352 -0.001785 0.002803 0.001203 -0.000220 -0.002143 -0.002116 0.005514 -0.001716 -0.000198 -0.001459 -0.000915 0.002642 -0.001142 -0.000999 -0.000784 -0.000687 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 -0.015016 -0.001809 0.220587 0.043595 0.008249 0.012649 0.006475 -0.003800 0.002197 0.003822 0.000533 -0.002291 -0.002572 0.001929 -0.000253 -0.000288 0.000243 0.001571 -0.000355 -0.001108 -0.002370 -0.001308 -0.001453 0.002179 0.000457 -0.000765 -0.001577 -0.000598 -0.000165 -0.003589 0.062709 -0.019028 -0.035542 -0.010093 0.005152 0.002259 0.008558 -0.004091 -0.005854 0.000345 0.007094 -0.001062 0.000676 -0.000241 -0.000343 0.000242 0.000049 0.000084 -0.002247 -0.000896 -0.001004 -0.000188 0.001253 0.000982 0.000204 0.000632 0.000084 0.000025 0.000975 -0.055323 0.059541 -0.075941 0.015620 -0.030765 0.017727 -0.011740 -0.014037 -0.004599 -0.001690 -0.002308 0.003056 0.002558 0.003409 0.001766 0.004508 -0.000216 -0.001270 0.003747 0.001171 0.001694 0.000369 0.001847 0.002532 -0.001059 -0.001870 -0.000462 -0.001214 0.2725 0.7564 0.5947 -0.1204 -0.5864 0.801 0.9546 -0.2899 -0.0688 -0.0182 -0.018 0.0361 -1.955 -1.93 3.885 -0.697 -0.689 1.386 -0.652 -0.644 1.296 1 I 127 -0.178 0.8772 0.4459 0.707 0.4291 -0.5621 0.6845 -0.2152 0.6966 -0.1033 -0.006 0.1093 -13.858 -0.81 14.668 -4.945 -0.289 5.234 -4.623 -0.27 4.893 2 C 13 0.0813 -0.4418 0.8934 -0.1482 0.8811 0.4491 0.9856 0.1689 -0.0061 -0.5333 -0.3791 0.9124 -71.566 -50.867 122.432 -25.536 -18.15 43.687 -23.872 -16.967 40.839 3 C 13 -0.164 0.8712 0.4628 0.813 -0.1463 0.5635 -0.5586 -0.4687 0.6843 -0.1034 -0.0046 0.108 -13.875 -0.617 14.492 -4.951 -0.22 5.171 -4.628 -0.206 4.834 4 C 13 0.1604 -0.4179 0.8942 -0.0875 0.8964 0.4346 0.9832 0.148 -0.1073 -0.0411 0.0022 0.0389 -5.521 0.297 5.225 -1.97 0.106 1.864 -1.842 0.099 1.743 5 C 13 -0.1507 0.8827 0.4451 0.083 -0.4373 0.8955 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0.693147 0.218730e+09 8.339907 19.203347 0.395086e+07 6.596692 15.189444 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8207 2.9194 1.6859 6.7265 -117.5552 -110.7095 -97.6962 -0.9203 7.5535 -5.0509 -8.9016 -2.0558 10.9574 -0.9203 7.5535 -5.0509 -32.3603 -19.9973 0.1614 -43.4695 -15.9977 2.7015 -16.8499 0.4543 -5.4012 3.8086 -2776.5890 -1571.3584 -881.0149 126.6092 73.5304 114.8506 -55.3393 47.0325 -23.0095 -787.5303 -618.4727 -397.0115 -15.8829 58.9653 45.1827 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -875.7216531 0.762611 0. 0.750093 1.721E-9 4.09E-6 0.2319086 0.2479767 -875.4736764 -875.4727322 -875.5385517 0.8045366,5.246797,-6.0513336,-6.3788839,4.7895322,-2.5161627 C01 [X(C10H14B1I1N3)] -0.4071761 1.679636 2.0041165 -0.5174666 -0.1455509 0.0446806 -0.1100126 -0.4991982 -0.2056649 0.0996979 -0.1341443 -0.5596836 -0.1143085 -0.0224435 0.0935147 -0.0167538 -0.0749024 -0.057088 0.2108737 -0.0379769 -0.1259343 0.182097 -0.025268 -0.2362649 -0.1342775 -0.071288 0.0857612 -0.3875174 -0.0024139 0.2917973 -0.1148579 -0.0743361 0.1012567 0.0082501 -0.0169433 -0.0547261 0.1149683 0.0027713 -0.2145853 -0.0050983 -0.0757074 0.0277531 -0.1053333 -0.028833 0.0057714 0.0115753 -0.0377969 0.0987765 -0.1296714 -0.0267861 -0.0780131 -0.0240348 -0.1196202 0.0720711 -0.0653776 0.0588698 0.0035196 -0.0190027 -0.1175091 0.0129747 -0.1276974 -0.0363296 -0.0032497 -0.0337214 -0.0125879 0.0665336 0.1167741 0.0362866 -0.0345273 0.0469376 0.078251 0.0413606 -0.0411054 0.0428301 -0.0141283 0.0367066 0.0931083 -0.011225 0.0853556 0.0591587 -0.0186669 -0.0124474 -0.0142941 0.0918402 0.0722897 0.0449727 -0.0457649 0.0456801 0.0738329 0.0252465 -0.0189307 0.0514864 -0.0495668 0.0783232 0.0416103 0.0455207 0.0565978 0.0810239 -0.0509579 0.058215 -0.0370863 -0.0428388 0.0079046 0.0945969 0.0017263 0.119941 0.0160749 -0.0075766 0.0198276 -0.000432 0.0547146 0.198514 -0.2311086 -0.0018915 -0.1480719 0.2801433 0.085087 0.1443911 0.2098997 0.5120163 0.1054399 -0.0476669 -0.0440764 0.029058 0.1110408 0.009349 0.0524962 -0.1722974 0.3698941 0.2378905 -0.1556671 0.0804356 -0.078994 0.2388273 -0.1297402 0.086429 -0.2068952 0.1909444 0.0053373 -0.0672952 0.0254844 -0.0024044 0.0253528 0.0615506 -0.0233772 0.0719803 0.0598251 -0.3476501 0.2573667 0.0344436 0.1966976 -0.3883202 -0.0005394 -0.0458178 0.0851373 -0.3896756 -0.1823012 0.099164 0.0161589 -0.0301704 -0.2755814 -0.0330369 -0.2374845 0.1126641 -0.4823166 -0.2507343 0.0685746 -0.1559962 0.1358513 -0.1422045 0.1436068 -0.037256 -0.000508 -0.2418717 0.0658858 0.0141399 -0.0446783 -0.0317532 0.0551845 -0.0247083 -0.0482495 0.0265345 0.0634517 0.4843561 0.2322711 0.0583688 0.2634505 0.5111727 0.0367754 0.0721681 0.0471263 0.2356406 -0.1079562 -0.0036408 -0.0027511 -0.0880091 -0.3222922 0.1068047 0.0110624 0.0484319 -0.1771477 -0.3666926 -0.0146942 0.0081401 -0.0016869 -0.1253173 -0.0151874 -0.088689 -0.0328495 -0.116581 0.1016274 0.0700715 0.0104076 0.0473503 0.1368814 0.021535 -0.0087993 0.0103914 0.0879278 0.0115581 0.077355 0.0062256 0.0436325 0.0847415 -0.0057315 0.0755101 -0.0431055 0.0009184 0.3622568 -0.1182314 0.0855891 -0.2178158 0.2242531 -0.1267109 0.0703211 -0.0639677 0.1163047 0.0448477 -0.0241817 -0.0326743 0.0348522 0.0198377 0.0014558 -0.0005586 -0.046499 0.0818979 -0.0431423 0.0166162 -0.0182434 -0.0270588 0.0230418 0.0414133 0.0413124 0.0304738 0.0955812 0.0870732 0.0039533 0.0534258 0.0304193 0.0820122 -0.0042041 -0.0195164 0.0442577 -0.0072543 159.1913724|-20.5429425|143.2156848|-13.5306111|8.3893562|179.2222607 0.000007239 0.000001995 0.000006468 0.000000808 0.000003464 0.000000376 0.000002593 -0.000002553 0.000004035 -0.000002170 -0.000003002 -0.000004499 -0.000002076 0.000004270 0.000002285 0.000006746 0.000001168 0.000002978 -0.000006062 -0.000004790 -0.000008205 0.000001058 -0.000002417 -0.000001256 0.000003067 0.000001318 0.000003356 0.000000298 0.000000327 0.000000490 -0.000001733 0.000000958 -0.000001830 0.000000189 -0.000000724 -0.000002234 -0.000015933 0.000012128 -0.000006773 0.000002791 0.000004933 -0.000003213 0.000003520 0.000001652 -0.000001628 -0.000001544 -0.000000883 -0.000001870 0.000001902 -0.000009296 0.000001662 0.000003233 0.000002116 -0.000002296 -0.000004823 -0.000002013 0.000007231 -0.000002522 -0.000007575 -0.000002791 0.000006329 0.000003894 0.000007279 0.000000828 -0.000001976 -0.000000194 -0.000001123 -0.000004532 0.000002217 -0.000005069 -0.000002858 -0.000002002 -0.000000290 -0.000001493 -0.000002451 0.000002354 -0.000001907 -0.000003091 0.000000075 0.000001389 0.000000487 0.000000081 0.000001475 0.000003060 0.000000233 0.000004931 0.000002412 299.84256999999985 AuxInfo=1/0/N:6,5,7,4,2,3;15,26,14,13,21,1,18,17,19/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;3.3,4.3,5.4,7.2/rA:29nIC3C2C3C3C3C3HHHHHC3C3CHNN2NHB4HHHHCHHH/rB:;s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;;;;s15;s13s14s15;s14;s13s18;s15;s1s13;s21;s21;s14;s15;s19;s26;s26;s26;/rC:-.07,-1.2972,-2.8593;-3.2724,.0741,-.4418;-2.2917,-.8956,-.3795;-1.7962,-1.4352,.7891;-2.3291,-.9591,1.994;-3.3175,.0272,1.9831;-3.7901,.5433,.7732;-3.642,.4569,-1.397;-1.0171,-2.202,.7788;-1.9636,-1.3554,2.9445;-3.7294,.3924,2.9266;-4.575,1.3048,.7733;.7662,.8194,-.7517;-.347,1.7119,.9147;-1.0134,2.4289,-1.4101;-.4049,3.1984,-1.9022;-.2148,1.699,-.4438;.4991,.9029,1.4744;1.1718,.3606,.4361;-1.3902,1.7263,-2.1644;1.3051,.4221,-2.2005;1.1515,1.3386,-2.983;2.4374,-.0112,-2.1405;-1.0845,2.3083,1.4461;-1.8579,2.892,-.887;2.1778,-.6586,.6609;1.9655,-1.5228,.0183;3.1765,-.269,.4261;2.1217,-.9434,1.7164; Gaussian 16 20-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 81 C1[X(C10H14BIN3)] 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 0 299.84256999999985 AuxInfo=1/0/N:6,5,7,4,2,3;15,26,14,13,21,1,18,17,19/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;3.3,4.3,5.4,7.2/rA:29nIC3C2C3C3C3C3HHHHHC3C3CHNN2NHB4HHHHCHHH/rB:;s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;;;;s15;s13s14s15;s14;s13s18;s15;s1s13;s21;s21;s14;s15;s19;s26;s26;s26;/rC:-.07,-1.2972,-2.8593;-3.2724,.0741,-.4418;-2.2917,-.8956,-.3795;-1.7962,-1.4352,.7891;-2.3291,-.9591,1.994;-3.3175,.0272,1.9831;-3.7901,.5433,.7732;-3.642,.4569,-1.397;-1.0171,-2.202,.7788;-1.9636,-1.3554,2.9445;-3.7294,.3924,2.9266;-4.575,1.3048,.7733;.7662,.8194,-.7517;-.347,1.7119,.9147;-1.0134,2.4289,-1.4101;-.4049,3.1984,-1.9022;-.2148,1.699,-.4438;.4991,.9029,1.4744;1.1718,.3606,.4361;-1.3902,1.7263,-2.1644;1.3051,.4221,-2.2005;1.1515,1.3386,-2.983;2.4374,-.0112,-2.1405;-1.0845,2.3083,1.4461;-1.8579,2.892,-.887;2.1778,-.6586,.6609;1.9655,-1.5228,.0183;3.1765,-.269,.4261;2.1217,-.9434,1.7164; chk=1tay_PhI_add2.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 29 127 12 12 12 12 12 12 1 1 1 1 1 12 12 12 1 14 14 14 1 11 1 1 1 1 12 1 1 1 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 1 1 1 1 1 0 0 0 1 2 2 2 1 3 1 1 1 1 0 1 1 1 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "1tay_PhI_add2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 773 A 680 A 680 1061 773 63 62 1183.9836436488 29 29 29 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 -0.0266207167 0.000000 4.240307 0.000000 3.353670 1.380495 0.000000 4.038539 2.443763 1.379215 0.000000 5.364090 2.809008 2.374669 1.400933 0.000000 5.979162 2.425819 2.736016 2.424627 1.396378 0.000000 5.515641 1.401613 2.375768 2.808980 2.425317 1.397719 0.000000 4.239692 1.093460 2.165167 3.430178 3.902326 3.422782 2.176997 0.000000 3.866772 3.428774 2.161700 1.093196 2.177837 3.422234 3.902081 4.323670 0.000000 6.105266 3.901737 3.371669 2.163418 1.092743 2.160791 3.414073 4.995067 2.510567 0.000000 7.051440 3.414113 3.828277 3.412640 2.157977 1.092267 2.159495 4.324958 4.324369 2.484574 0.000000 6.345251 2.165217 3.374052 3.902558 3.414661 2.162752 1.093641 2.509910 4.995677 4.314043 2.486855 0.000000 3.101846 4.118440 3.525675 3.744731 4.503707 4.978345 4.812614 4.469957 3.827802 5.083720 5.824280 5.575849 0.000000 4.834767 3.616701 3.500820 3.467020 3.496912 3.578290 3.638757 4.216236 3.973263 4.017790 4.150835 4.249980 2.193765 0.000000 4.107814 3.403751 3.707817 4.514392 4.979705 4.752990 4.003982 3.286142 5.122150 5.846914 5.507278 4.326172 2.488107 2.522408 0.000000 4.608526 4.485080 4.757989 5.536045 6.013928 5.799569 5.066155 4.271981 6.060241 6.830583 6.499372 5.304077 2.890381 3.185485 1.097494 0.000000 3.851323 3.462508 3.324019 3.720697 4.180782 4.279249 3.949593 3.767943 4.166100 4.885567 5.041720 4.544060 1.353038 1.364994 1.450561 2.100240 0.000000 4.893446 4.310750 3.802586 3.347289 3.425735 3.948679 4.360933 5.058956 3.524681 3.650490 4.499886 5.138082 2.243666 1.297569 3.596733 4.181826 2.196152 0.000000 3.892332 4.539063 3.773395 3.486809 4.052747 4.760056 4.976634 5.151948 3.387569 4.366614 5.497669 5.833627 1.336430 2.088502 3.530062 4.000833 2.118549 1.350815 0.000000 3.371619 3.039672 3.297384 4.345433 5.038417 4.878886 3.973436 2.696473 4.922761 5.993925 5.759236 4.353216 2.732832 3.251052 1.097548 1.790676 2.083929 4.181940 3.897692 0.000000 2.298013 4.916037 4.241381 4.690953 5.719238 6.247221 5.900739 5.012108 4.599482 6.349468 7.185674 6.648227 1.596042 3.754677 3.166621 3.274282 2.650749 3.792904 2.640742 2.994543 0.000000 2.907747 5.256190 4.860618 5.532762 6.493493 6.808442 6.257879 5.125542 5.602731 7.217878 7.722790 6.848673 2.323075 4.192467 2.889574 2.655060 2.905860 4.525952 3.556338 2.698335 1.214876 0.000000 2.908213 5.957734 5.123273 5.341688 6.380679 7.079938 6.897761 6.142638 5.025567 6.858125 7.991716 7.706935 2.326299 4.478416 4.289011 4.293823 3.582956 4.202436 2.894675 4.203644 1.213870 2.045815 0.000000 5.706649 3.652752 3.880019 3.866713 3.539064 3.236980 3.299672 4.248779 4.559903 4.054723 3.585735 3.693708 3.236089 1.087198 2.859621 3.530588 2.167861 2.117460 3.147138 3.669881 4.750371 5.055416 5.536048 0.000000 4.963510 3.184253 3.845924 4.640814 4.832507 4.309869 3.464903 3.061542 5.425008 5.721197 4.928820 3.557839 3.346604 2.630847 1.096052 1.798795 2.078344 3.884336 4.163860 1.791465 4.222631 3.982844 5.333834 2.526296 0.000000 4.225227 5.608667 4.595101 4.051175 4.709557 5.693627 6.088755 6.272974 3.550187 4.780368 6.413465 7.033408 2.484509 3.472530 4.899521 5.302453 3.535986 2.432744 1.449601 5.138222 3.180774 4.280230 2.886953 4.479027 5.593725 0.000000 3.532007 5.495201 4.321523 3.840850 4.760802 5.845836 6.161645 6.112885 3.152138 4.901930 6.675165 7.165524 2.741819 4.076141 5.150753 5.621112 3.917574 3.186673 2.086092 5.155820 3.023594 4.225935 2.677372 5.100857 5.910070 1.097674 0.000000 4.731965 6.516077 5.562652 5.120511 5.766010 6.684676 7.022391 7.095344 4.631216 5.826145 7.374350 7.917349 2.895112 4.071585 5.310884 5.501824 4.016307 3.104991 2.101308 5.616720 3.298350 4.278698 2.683346 5.083211 6.087820 1.097454 1.790276 0.000000 5.085882 5.898171 4.885961 4.056002 4.459433 5.531518 6.168332 6.698841 3.509337 4.285716 6.122329 7.126682 3.322119 3.713156 5.565561 6.052402 4.136136 2.469804 2.059524 5.875499 4.227739 5.313511 3.980541 4.574449 6.109377 1.094705 1.801055 1.797920 0.000000 C10H14BIN3(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 0 299.84256999999985 AuxInfo=1/0/N:6,5,7,4,2,3;15,26,14,13,21,1,18,17,19/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;3.3,4.3,5.4,7.2/rA:29nIC3C2C3C3C3C3HHHHHC3C3CHNN2NHB4HHHHCHHH/rB:;s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;;;;s15;s13s14s15;s14;s13s18;s15;s1s13;s21;s21;s14;s15;s19;s26;s26;s26;/rC:-2.1967,-.8465,-.1801;1.8103,-1.9569,.6514;1.0777,-1.5251,-.4361;1.6089,-.8773,-1.5317;2.99,-.6426,-1.533;3.7727,-1.0537,-.4521;3.1897,-1.7086,.6363;1.3414,-2.4813,1.4885;.9797,-.5565,-2.3661;3.4536,-.1291,-2.3789;4.8491,-.8686,-.4609;3.8123,-2.0405,1.4719;-.3564,1.5438,.5418;1.8159,1.6555,.8267;.493,.4827,2.6258;-.0107,1.1038,3.3775;.6495,1.2211,1.3872;1.5986,2.2396,-.3114;.2599,2.1585,-.4723;-.1098,-.414,2.4324;-1.9152,1.2499,.718;-2.2115,1.1906,1.8947;-2.5815,2.0257,.0642;2.7957,1.505,1.2732;1.4855,.1862,2.9839;-.369,2.6551,-1.6803;-1.0129,1.8715,-2.1001;-.9755,3.5426,-1.459;.4315,2.9097,-2.3823; 0.5682073 0.3168463 0.2680383 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 767 767 767 767 767 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -876.051195411763 -876.198264576103 -0.147069164340 -876.350536387658 -0.152271811554 -876.350792788671 -0.000256401014 -876.350839414634 -0.000046625962 -876.350848197184 -0.000008782550 -876.350848842245 -0.000000645061 -876.350849010007 -0.000000167763 -876.350849061601 -0.000000051593 -876.350849096500 -0.000000034900 -876.350849119715 -0.000000023215 -876.350849131996 -0.000000012280 -876.350849135474 -0.000000003478 -876.350849135871 -0.000000000397 -876.350849135926 -0.000000000055 -876.350849136 15 0.7622 6.888876852267e+02 -4.341913599090e+03 1.592718041795e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571652362 LenY= 1571054060 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. 0.7622 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 I C C C C C C H H H H H C C C H N N N H B H H H H C H H H 127 13 13 13 13 13 13 1 1 1 1 1 13 13 13 1 14 14 14 1 11 1 1 1 1 13 1 1 1 0.00008 0.01034 0.39695 0.00711 0.04072 -0.00561 0.04218 0.00963 0.00951 0.00259 0.00102 0.00263 0.00106 -0.00002 -0.00039 -0.00004 0.00022 -0.00011 -0.00014 -0.00001 -0.00050 0.00010 0.00040 0.00000 -0.00002 0.00007 -0.00000 -0.00001 -0.00000 0.07198 11.62895 446.25184 7.99793 45.77184 -6.30328 47.41695 43.02345 42.48717 11.57260 4.54389 11.75738 1.18811 -0.02205 -0.43744 -0.17125 0.07156 -0.03651 -0.04465 -0.03006 -0.71205 0.42487 1.77925 0.02044 -0.07238 0.07972 -0.00423 -0.04691 -0.00919 0.02568 4.14950 159.23375 2.85386 16.33253 -2.24917 16.91955 15.35184 15.16048 4.12939 1.62137 4.19533 0.42395 -0.00787 -0.15609 -0.06111 0.02554 -0.01303 -0.01593 -0.01073 -0.25408 0.15160 0.63488 0.00730 -0.02583 0.02844 -0.00151 -0.01674 -0.00328 0.02401 3.87900 148.85359 2.66782 15.26784 -2.10255 15.81659 14.35108 14.17219 3.86020 1.51568 3.92184 0.39631 -0.00735 -0.14591 -0.05712 0.02387 -0.01218 -0.01489 -0.01003 -0.23752 0.14172 0.59349 0.00682 -0.02414 0.02659 -0.00141 -0.01565 -0.00307 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 0.031466 0.046891 0.929677 0.028245 0.041669 0.032753 0.043294 -0.008295 -0.010244 0.000053 0.001312 0.002418 -0.001404 -0.001914 -0.002281 -0.001103 -0.002889 -0.001395 -0.001250 -0.002913 0.000653 -0.000054 0.000019 -0.000665 -0.001797 -0.001099 -0.000887 -0.000593 -0.001029 -0.013491 -0.078311 -0.399654 -0.055810 -0.007266 -0.038644 -0.008766 -0.006419 -0.004032 -0.002044 -0.001937 -0.004108 0.004738 0.003677 -0.000514 -0.000089 0.003088 0.003543 0.003347 -0.002512 0.001098 0.000235 0.001433 0.001574 -0.000844 0.002248 0.001882 0.001376 0.001716 -0.017975 0.031420 -0.530023 0.027565 -0.034402 0.005891 -0.034528 0.014714 0.014276 0.001991 0.000625 0.001690 -0.003334 -0.001764 0.002795 0.001192 -0.000199 -0.002148 -0.002097 0.005425 -0.001752 -0.000181 -0.001452 -0.000909 0.002640 -0.001149 -0.000995 -0.000782 -0.000688 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 -0.015662 -0.002864 0.233569 0.046458 0.009032 0.012568 0.008261 -0.003788 0.001791 0.003609 0.000642 -0.002143 -0.002573 0.001852 -0.000313 -0.000297 0.000230 0.001549 -0.000373 -0.001130 -0.002386 -0.001301 -0.001442 0.002153 0.000429 -0.000772 -0.001567 -0.000597 -0.000180 -0.003689 0.067382 -0.020361 -0.039312 -0.009467 0.005061 0.001484 0.008157 -0.003634 -0.005487 0.000356 0.006746 -0.001118 0.000651 -0.000276 -0.000347 0.000261 0.000054 0.000079 -0.002265 -0.000892 -0.000978 -0.000189 0.001240 0.000944 0.000201 0.000628 0.000082 0.000029 0.000984 -0.056240 0.058329 -0.078635 0.015461 -0.030411 0.017325 -0.012090 -0.014224 -0.004572 -0.001751 -0.002407 0.003026 0.002551 0.003390 0.001755 0.004485 -0.000147 -0.001291 0.003694 0.001164 0.001684 0.000365 0.001864 0.002543 -0.001059 -0.001861 -0.000461 -0.001213 0.2899 0.8019 0.5225 -0.1002 -0.5175 0.8498 0.9518 -0.2987 -0.0697 -0.0185 -0.0181 0.0367 -1.99 -1.95 3.94 -0.71 -0.696 1.406 -0.664 -0.65 1.314 1 I 127 -0.1797 0.8768 0.4459 0.702 0.4319 -0.5663 0.6891 -0.2113 0.6932 -0.1063 -0.0092 0.1155 -14.268 -1.238 15.506 -5.091 -0.442 5.533 -4.759 -0.413 5.172 2 C 13 0.0814 -0.4417 0.8935 -0.147 0.8813 0.4491 0.9858 0.1679 -0.0069 -0.5607 -0.4089 0.9696 -75.242 -54.868 130.11 -26.848 -19.578 46.426 -25.098 -18.302 43.4 3 C 13 -0.1654 0.871 0.4627 0.8092 -0.1483 0.5685 -0.5637 -0.4684 0.6803 -0.1064 -0.0079 0.1143 -14.279 -1.058 15.337 -5.095 -0.378 5.473 -4.763 -0.353 5.116 4 C 13 0.1447 -0.4214 0.8952 -0.0933 0.8949 0.4364 0.9851 0.1467 -0.0902 -0.0432 -7.0E-4 0.0439 -5.798 -0.09 5.888 -2.069 -0.032 2.101 -1.934 -0.03 1.964 5 C 13 -0.1502 0.8828 0.4452 0.0836 -0.4373 0.8954 0.9851 0.1717 -0.0081 -0.0561 0.0212 0.0349 -7.531 2.847 4.683 -2.687 1.016 1.671 -2.512 0.95 1.562 6 C 13 0.028 -0.4536 0.8908 -0.1763 0.8749 0.451 0.9839 0.1697 0.0555 -0.0433 -0.0015 0.0448 -5.811 -0.201 6.012 -2.073 -0.072 2.145 -1.938 -0.067 2.005 7 C 13 0.0686 0.9161 0.3949 0.9582 0.0497 -0.2818 0.2778 -0.3978 0.8744 -0.0119 -0.0109 0.0228 -6.357 -5.811 12.167 -2.268 -2.073 4.342 -2.12 -1.938 4.059 8 H 1 0.1525 0.8587 0.4893 0.9807 -0.1928 0.0328 -0.1226 -0.4748 0.8715 -0.0118 -0.0107 0.0225 -6.306 -5.719 12.025 -2.25 -2.041 4.291 -2.103 -1.908 4.011 9 H 1 -0.0363 0.85 0.5255 0.821 -0.2745 0.5006 -0.5698 -0.4496 0.6879 -0.005 -0.0045 0.0095 -2.681 -2.401 5.082 -0.957 -0.857 1.813 -0.894 -0.801 1.695 10 H 1 -0.1695 0.8784 0.4469 0.94 0.2804 -0.1945 0.2962 -0.3871 0.8732 -0.003 0.0014 0.0015 -1.575 0.763 0.812 -0.562 0.272 0.29 -0.525 0.255 0.271 11 H 1 -0.2793 0.7815 0.5579 0.6533 0.5805 -0.486 0.7037 -0.2287 0.6727 -0.0051 -0.0045 0.0096 -2.7 -2.403 5.103 -0.963 -0.857 1.821 -0.901 -0.802 1.702 12 H 1 0.1118 -0.2847 0.9521 0.9388 0.3444 -0.0073 -0.3259 0.8946 0.3058 -0.0044 -0.0023 0.0067 -0.586 -0.314 0.9 -0.209 -0.112 0.321 -0.196 -0.105 0.3 13 C 13 0.2051 -0.4095 0.889 0.9422 -0.1634 -0.2926 0.265 0.8976 0.3523 -0.0028 -0.0024 0.0052 -0.374 -0.327 0.701 -0.134 -0.117 0.25 -0.125 -0.109 0.234 14 C 13 0.3075 0.8155 -0.4904 0.95 -0.2331 0.208 -0.0553 0.5298 0.8463 -0.0027 -0.0023 0.0049 -0.358 -0.304 0.662 -0.128 -0.108 0.236 -0.12 -0.101 0.221 15 C 13 0.252 0.8102 -0.5293 0.9595 -0.1379 0.2457 -0.1261 0.5698 0.8121 -0.0013 -0.0011 0.0025 -0.709 -0.613 1.322 -0.253 -0.219 0.472 -0.236 -0.205 0.441 16 H 1 -0.1815 -0.5579 0.8098 0.9827 -0.1339 0.128 0.037 0.819 0.5726 -0.0033 -0.0029 0.0062 -0.129 -0.111 0.24 -0.046 -0.04 0.086 -0.043 -0.037 0.08 17 N 14 -0.2505 0.0927 0.9637 0.9279 -0.2609 0.2663 0.2761 0.9609 -0.0206 -0.0022 -0.0018 0.004 -0.084 -0.07 0.154 -0.03 -0.025 0.055 -0.028 -0.023 0.051 18 N 14 0.0044 0.2199 0.9755 0.997 0.0745 -0.0213 -0.0774 0.9727 -0.2189 -0.0024 -0.0013 0.0037 -0.092 -0.049 0.141 -0.033 -0.018 0.05 -0.031 -0.016 0.047 19 N 14 0.3686 0.8926 -0.2597 0.8992 -0.2715 0.343 -0.2357 0.36 0.9027 -0.0041 -0.0034 0.0075 -2.163 -1.833 3.996 -0.772 -0.654 1.426 -0.721 -0.611 1.333 20 H 1 0.0366 -0.3116 0.9495 0.7628 0.6225 0.1749 -0.6456 0.7179 0.2605 -0.0022 -0.0015 0.0037 -0.371 -0.256 0.628 -0.132 -0.092 0.224 -0.124 -0.086 0.209 21 B 11 0.148 0.7062 -0.6924 0.8473 0.2705 0.457 -0.51 0.6544 0.5583 -0.0017 -0.001 0.0027 -0.901 -0.532 1.433 -0.322 -0.19 0.511 -0.301 -0.177 0.478 22 H 1 0.0117 -0.118 0.9929 0.8509 0.5228 0.052 -0.5252 0.8443 0.1065 -0.0015 -9.0E-4 0.0024 -0.799 -0.469 1.268 -0.285 -0.167 0.452 -0.267 -0.156 0.423 23 H 1 0.7888 -0.1642 -0.5924 0.3883 -0.614 0.6872 0.4766 0.772 0.4206 -0.002 -0.0019 0.0039 -1.091 -1.0 2.09 -0.389 -0.357 0.746 -0.364 -0.333 0.697 24 H 1 0.253 0.8353 -0.4882 0.9522 -0.3043 -0.0271 0.1712 0.458 0.8723 -0.0022 -0.002 0.0042 -1.174 -1.046 2.22 -0.419 -0.373 0.792 -0.392 -0.349 0.741 25 H 1 0.0993 0.2929 0.951 0.9738 0.1679 -0.1534 -0.2046 0.9413 -0.2685 -0.0015 -0.0013 0.0027 -0.195 -0.17 0.365 -0.07 -0.061 0.13 -0.065 -0.057 0.122 26 C 13 0.2654 0.5074 0.8198 0.8936 0.1898 -0.4068 -0.3621 0.8405 -0.403 -0.0019 -0.0015 0.0034 -1.037 -0.803 1.84 -0.37 -0.287 0.657 -0.346 -0.268 0.614 27 H 1 0.269 0.2598 0.9274 0.9271 0.1911 -0.3225 -0.261 0.9466 -0.1894 -9.0E-4 -7.0E-4 0.0016 -0.474 -0.397 0.871 -0.169 -0.142 0.311 -0.158 -0.133 0.291 28 H 1 PT6490.600S 2025-06-20T00:13:16.000 -14.55472 -14.53972 -14.49615 -10.38542 -10.37962 -10.35300 -10.34479 -10.31350 -10.30687 -10.30415 -10.30251 -10.30006 -10.29900 -6.90667 -6.81998 -4.92287 -4.91694 -4.91607 -1.95765 -1.95595 -1.95526 -1.95010 -1.95006 -1.23327 -1.08773 -0.98934 -0.96998 -0.88823 -0.85830 -0.85015 -0.83190 -0.75846 -0.75517 -0.73001 -0.70858 -0.69427 -0.66036 -0.62827 -0.61396 -0.59187 -0.58811 -0.56801 -0.56554 -0.54757 -0.54691 -0.52755 -0.52080 -0.51242 -0.51101 -0.48128 -0.47103 -0.45005 -0.44235 -0.42770 -0.41381 -0.39894 -0.39687 -0.34702 -0.34361 -0.33971 -0.33286 -0.29604 -0.27868 0.02905 0.04181 0.04743 0.05770 0.09457 0.10857 0.11987 0.12715 0.13774 0.14434 0.15113 0.15615 0.15973 0.16107 0.16705 0.17164 0.17760 0.18391 0.19132 0.19543 0.20011 0.20981 0.21079 0.21471 0.22001 0.23057 0.24018 0.24565 0.25102 0.26305 0.26952 0.27260 0.27501 0.28283 0.29282 0.29966 0.30323 0.30625 0.31089 0.31630 0.32045 0.33098 0.33379 0.34270 0.34752 0.35024 0.35925 0.36832 0.37388 0.38089 0.38858 0.39665 0.39785 0.40394 0.40836 0.41411 0.41771 0.41970 0.42721 0.43220 0.44244 0.45543 0.45976 0.46394 0.46783 0.47245 0.48297 0.48665 0.49136 0.49766 0.50051 0.50754 0.51268 0.51483 0.51980 0.52295 0.53170 0.53469 0.54423 0.54569 0.55607 0.56016 0.56395 0.56903 0.57529 0.58156 0.58702 0.59746 0.60420 0.60681 0.61393 0.62070 0.62940 0.64243 0.64392 0.64815 0.66331 0.67266 0.68088 0.68919 0.70286 0.70720 0.71055 0.71968 0.73234 0.74428 0.75467 0.76111 0.76641 0.77153 0.77391 0.77626 0.79321 0.80156 0.80659 0.80820 0.81523 0.82059 0.84238 0.84745 0.85128 0.86102 0.87134 0.87741 0.89844 0.90422 0.90798 0.91102 0.93523 0.93620 0.94083 0.94630 0.96294 0.96931 0.97322 0.98607 0.99290 0.99928 1.01836 1.02256 1.02640 1.03320 1.03532 1.04848 1.05445 1.05639 1.07227 1.07566 1.07582 1.08389 1.09042 1.10198 1.10502 1.11116 1.11911 1.12656 1.12863 1.14049 1.14782 1.15449 1.16243 1.17454 1.18369 1.18857 1.19554 1.20086 1.21464 1.21922 1.22896 1.23314 1.24447 1.24979 1.25927 1.26802 1.28261 1.29120 1.30697 1.31531 1.32181 1.32368 1.34466 1.34983 1.35474 1.35870 1.36702 1.37042 1.37485 1.38390 1.38640 1.39528 1.39591 1.40432 1.41972 1.42642 1.43303 1.43525 1.43633 1.44826 1.45786 1.46647 1.48534 1.48686 1.50389 1.50808 1.50984 1.52352 1.52709 1.53287 1.53981 1.55013 1.55361 1.56126 1.56726 1.57597 1.58209 1.58865 1.59109 1.59915 1.60518 1.60960 1.61576 1.62934 1.64605 1.65514 1.67007 1.67188 1.68212 1.69727 1.70371 1.70735 1.71249 1.72715 1.72908 1.73417 1.74112 1.74661 1.76197 1.77360 1.78862 1.79672 1.81513 1.84171 1.84713 1.85632 1.86197 1.88038 1.89195 1.89775 1.90978 1.91821 1.92864 1.93486 1.94256 1.96393 1.97055 2.01281 2.01956 2.02583 2.02764 2.03875 2.05279 2.06565 2.08722 2.09802 2.10398 2.11962 2.13357 2.14640 2.16755 2.18037 2.19080 2.20037 2.22287 2.25282 2.25943 2.26209 2.27545 2.32842 2.35581 2.35807 2.36815 2.37129 2.39181 2.39995 2.41656 2.43394 2.44146 2.45902 2.46786 2.48232 2.48880 2.48975 2.51513 2.52097 2.54396 2.55927 2.58546 2.62843 2.63519 2.63809 2.65628 2.66567 2.67244 2.69239 2.69356 2.71930 2.72997 2.73700 2.75934 2.77346 2.77642 2.78554 2.79756 2.80895 2.81431 2.82117 2.84446 2.84842 2.85332 2.85856 2.87193 2.88150 2.88792 2.89182 2.89948 2.91138 2.91810 2.93873 2.95665 2.96785 2.97577 2.98896 2.99867 3.00981 3.02229 3.02843 3.04424 3.05635 3.05771 3.06659 3.07611 3.08722 3.09607 3.10211 3.11188 3.11906 3.13549 3.14253 3.14346 3.15235 3.15479 3.16383 3.17345 3.18066 3.18529 3.19955 3.20370 3.20596 3.21137 3.21788 3.22072 3.23582 3.24025 3.24993 3.25047 3.26311 3.26915 3.27381 3.27916 3.28323 3.29272 3.30577 3.32190 3.32930 3.33904 3.34132 3.35034 3.36217 3.37081 3.37551 3.38657 3.38778 3.39916 3.40443 3.40733 3.41536 3.42402 3.44096 3.44666 3.45826 3.46608 3.47175 3.47935 3.49426 3.50027 3.50317 3.51067 3.52329 3.54684 3.54723 3.55355 3.55770 3.56437 3.56595 3.57608 3.58346 3.58713 3.60335 3.61043 3.61983 3.62481 3.63346 3.63966 3.66424 3.66937 3.67693 3.69115 3.70118 3.72494 3.72867 3.73676 3.74409 3.77362 3.78122 3.79920 3.80643 3.82903 3.83694 3.83926 3.84162 3.84644 3.86135 3.87250 3.87778 3.89182 3.89523 3.90092 3.91406 3.92029 3.93390 3.94068 3.95379 3.95888 3.96841 3.97159 3.97947 3.99267 4.00178 4.01484 4.02295 4.03526 4.04110 4.04895 4.07451 4.08969 4.09925 4.10443 4.12598 4.13539 4.14336 4.15299 4.16235 4.16623 4.17543 4.18701 4.19047 4.19780 4.20370 4.20684 4.21656 4.24013 4.25884 4.26312 4.27304 4.28494 4.29068 4.29363 4.29765 4.30796 4.32370 4.33264 4.35428 4.35929 4.36509 4.37162 4.37701 4.38538 4.39280 4.40031 4.40823 4.41989 4.42580 4.43075 4.44459 4.47429 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2.68023 2.69407 2.70000 2.71977 2.73143 2.73833 2.76061 2.77502 2.78091 2.79327 2.79908 2.81081 2.81865 2.82665 2.84503 2.84955 2.85427 2.85974 2.87689 2.88598 2.89164 2.89405 2.90137 2.91216 2.91943 2.94061 2.95778 2.96953 2.97673 2.98947 2.99942 3.01170 3.02300 3.03219 3.04694 3.05934 3.06177 3.06893 3.07756 3.08803 3.09736 3.10416 3.11320 3.12232 3.13751 3.14590 3.14766 3.15375 3.15652 3.16668 3.17545 3.18217 3.18838 3.20160 3.20607 3.20817 3.21240 3.22081 3.22446 3.23933 3.24499 3.25254 3.25467 3.26633 3.27155 3.27678 3.28157 3.28483 3.29454 3.30787 3.32802 3.33366 3.34217 3.34402 3.35404 3.36896 3.37575 3.37797 3.39119 3.39319 3.40151 3.40643 3.40937 3.41577 3.42818 3.44174 3.45154 3.46248 3.47205 3.47627 3.48072 3.49770 3.50510 3.51077 3.51573 3.52689 3.54837 3.55291 3.55681 3.56063 3.56609 3.57065 3.58181 3.58693 3.59035 3.60436 3.61514 3.62289 3.62850 3.63630 3.64297 3.66619 3.67568 3.69278 3.69500 3.71359 3.72707 3.73009 3.73724 3.74512 3.77389 3.78190 3.79955 3.81162 3.83013 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5.31808 5.32934 5.33880 5.36442 5.36592 5.38898 5.39508 5.39968 5.40851 5.41400 5.43256 5.43808 5.44998 5.46479 5.46777 5.49150 5.51535 5.52416 5.55410 5.57264 5.58134 5.61754 5.62814 5.64880 5.65521 5.66818 5.68205 5.69640 5.71157 5.73885 5.76394 5.82744 5.85101 5.91635 5.98585 6.01087 6.04307 6.05861 6.07343 6.17094 6.18233 6.23247 6.37969 6.63898 6.65504 7.12115 15.63488 22.72367 22.97981 23.16976 23.26071 23.29662 23.31763 23.63531 23.75584 23.76810 23.97472 32.36797 33.05570 33.19798 34.87137 34.93007 35.09804 43.07839 119.80821 2-A. 5.7868 2.8823 1.6846 6.6808 -117.9462 -111.6715 -98.3229 -1.3650 7.3306 -5.1999 -8.6327 -2.3580 10.9907 -1.3650 7.3306 -5.1999 -30.1999 -20.0058 -0.1325 -43.3312 -15.2965 3.3910 -16.0691 0.6245 -4.7052 3.2569 -2797.7589 -1592.8600 -896.9743 122.0638 72.4958 111.2540 -54.9038 45.5686 -23.5592 -797.9274 -625.0025 -402.3815 -16.9611 59.5580 44.6535 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 CECILIA 2025-06-20T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-876.3508491 S2=0.762205 S2-1=0. S2A=0.750093 RMSD=6.453e-09 Dipole=-0.4120719,1.6695305,1.9878176 Quadrupole=0.9966912,5.0093418,-6.006033,-6.4751053,4.5255358,-2.7768343 PG=C01 [X(C10H14B1I1N3)] 0 -0.0699612124 -1.2972107892 -2.8593431436 0 -3.2723515074 0.0740645504 -0.4418020064 0 -2.2916773778 -0.8955537735 -0.3794740783 0 -1.7961644911 -1.4351674045 0.7890795467 0 -2.3291059896 -0.9591064542 1.9940491798 0 -3.3175215972 0.0271929938 1.983143724 0 -3.7900665144 0.5433348932 0.7732191135 0 -3.6420448531 0.4568741801 -1.3970184131 0 -1.0171378561 -2.2020375904 0.7787982213 0 -1.963608792 -1.3554377232 2.9445336694 0 -3.7293531714 0.3923983909 2.9265773393 0 -4.575043029 1.3048221959 0.773268462 0 0.7662037522 0.819433609 -0.7517162136 0 -0.3469717701 1.7119411068 0.9146794629 0 -1.0133949807 2.4288682702 -1.4100650783 0 -0.4049237506 3.1983531973 -1.9021517259 0 -0.2147925166 1.6989610723 -0.4438375058 0 0.499078367 0.9028881877 1.474427607 0 1.1717731318 0.3605529462 0.4361335056 0 -1.3902433722 1.7263166817 -2.1643980858 0 1.3051158133 0.4220853888 -2.200521814 0 1.1515275539 1.3386320989 -2.9830022017 0 2.4374427923 -0.0111726705 -2.1405004268 0 -1.0845078165 2.3082671266 1.446126438 0 -1.8579153244 2.8919838881 -0.8869594041 0 2.1778191548 -0.6586072297 0.6609139874 0 1.9655330674 -1.522836459 0.0183174833 0 3.1765461266 -0.2689549535 0.4261352584 0 2.1216505333 -0.9433569303 1.7164430188