Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 5-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 25 25 69 69 299 (5D, 7F) def2SVP 69 69 C1[X(C11H7BIN5)] C1[X(C11H7BIN5)] RwB97XD def2SVP FOpt #pwB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 339.86667 0 1 AuxInfo=1/0/N:3,2,4,1,5,22,23,17,19,21,16,12,11,24,25,13,14,6/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,12.4,14.1,15.1,16.2,17.2/rA:25nC3C3C3C3C3NHHHHIB4N2N2HC3C3HC3HC3C2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s6s11;s12;s12;s1;;s13s16;s17;s14s16;s19;s16;s21;s21;s22;s23;/rC:1.1581,1.7436,-1.3736;2.3333,2.4683,-1.4537;3.0661,2.7011,-.2902;2.5951,2.2005,.9183;1.4148,1.4748,.93;.717,1.2638,-.1972;4.0005,3.2638,-.3277;2.6671,2.8424,-2.4215;3.1435,2.3455,1.8483;.9777,1.0434,1.8315;-.0125,-1.7546,-.6731;-.6237,.4024,-.1571;-1.15,.384,1.2413;-1.521,.8624,-1.2609;.5185,1.5276,-2.2307;-3.3576,.5295,.2716;-2.4083,.4116,1.4037;-2.8444,.3667,2.4151;-2.7712,.8802,-1.0436;-3.4747,1.1799,-1.8376;-4.7008,.3785,.4424;-5.628,.523,-.6478;-5.275,.0671,1.7241;-6.372,.6448,-1.5255;-5.7339,-.1782,2.7575; /usr/local/CompChem/Gaussian/g16/g16 Output=8_I.log chk=8_I.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 12 12 12 12 12 14 1 1 1 1 127 11 14 14 1 12 12 1 12 1 12 12 12 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 11.0093053 14.0030740 14.0030740 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 0 0 0 0 0 2 1 1 1 1 5 3 2 2 1 0 0 1 0 1 0 0 0 2 2 -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 1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 13 14 16 16 16 17 19 21 21 22 23 2 6 15 3 8 4 7 5 9 6 10 12 12 13 14 17 19 17 19 21 18 20 22 23 24 25 1.383 1.3449 1.091 1.3946 1.09 1.3903 1.0914 1.3856 1.0893 1.3424 1.0907 1.5941 2.3005 1.4942 1.4951 1.269 1.2691 1.4822 1.482 1.3624 1.1023 1.1023 1.4385 1.4386 1.157 1.157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 6 11 11 13 12 12 17 17 19 13 13 16 14 14 16 16 16 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 14 16 16 16 17 17 17 19 19 19 21 21 21 6 15 15 3 8 8 4 7 7 5 9 9 6 10 10 5 12 12 11 13 14 13 14 14 17 19 19 21 21 16 18 18 16 20 20 22 23 23 121.0846 123.806 115.105 119.0531 119.4394 121.5074 119.1515 120.479 120.3684 118.9798 121.5746 119.4295 121.1994 123.743 115.0557 120.5272 119.3802 120.0681 106.115 109.0481 108.6608 106.9759 106.4007 118.904 117.953 117.9782 116.3124 121.7905 121.8424 122.6147 120.5882 116.7873 122.5755 120.6073 116.8093 121.9596 121.9555 116.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 21 21 21 21 22 23 22 23 24 25 24 25 20 18 20 18 -1 -1 -2 -2 179.8303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.7943 180.2487 179.7499 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 6 6 15 15 2 2 15 15 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 6 11 14 6 11 13 12 12 12 12 19 19 21 21 17 17 21 21 17 17 19 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 14 14 16 16 16 16 16 16 16 16 16 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 13 14 14 14 17 17 19 19 17 17 17 17 19 19 19 19 21 21 21 21 3 8 3 8 5 12 5 12 4 7 4 7 5 9 5 9 6 10 6 10 1 12 1 12 11 13 14 11 13 14 17 17 17 19 19 19 16 18 16 20 13 18 13 18 14 20 14 20 22 23 22 23 -0.0394 179.8407 179.153 -0.9669 -0.2644 -178.4661 -179.5234 2.2749 -0.0835 179.5453 -179.961 -0.3322 0.4928 179.0264 -179.1364 -0.6029 -0.8079 179.7188 -179.3734 1.1533 0.6957 178.885 -179.7878 -1.5985 84.1737 -160.9116 -29.8919 -94.0364 20.8783 151.898 143.6443 -101.9986 18.3839 -143.7954 102.3264 -18.3485 -3.1656 178.0086 3.0875 -177.9747 -11.5805 167.2872 171.0628 -10.0696 11.6183 -167.3574 -171.0264 9.9979 178.5242 -1.3947 1.3134 -178.6055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 318 A 299 A 541 318 1328.7743629875 25 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 7 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00375 0.00499 0.01276 0.01504 0.01744 0.02049 0.02085 0.02193 0.02204 0.02237 0.02264 0.02314 0.02333 0.02376 0.02434 0.02455 0.02594 0.03146 0.04900 0.04907 0.05097 0.05248 0.06700 0.09302 0.11057 0.12149 0.15780 0.15984 0.15999 0.16000 0.16023 0.16102 0.16147 0.21631 0.21943 0.22009 0.22510 0.22951 0.23275 0.23665 0.24358 0.24812 0.25013 0.25597 0.27918 0.32020 0.33095 0.33425 0.33434 0.33573 0.34367 0.34666 0.34701 0.34819 0.34844 0.34990 0.39785 0.39794 0.43637 0.44491 0.46631 0.49282 0.52313 0.53558 0.54636 0.71651 0.77543 1.29755 1.29768 -5.82450211e-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 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 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 2.61779 2.53806 2.06239 2.63306 2.05984 2.63310 2.06320 2.61774 2.05984 2.53815 2.06239 3.02238 4.33605 2.82303 2.82301 2.39822 2.39822 2.80131 2.80131 2.57419 2.08291 2.08291 2.71844 2.71845 2.18639 2.18639 2.11294 2.16247 2.00776 2.07714 2.08498 2.12107 2.07950 2.10186 2.10182 2.07717 2.12102 2.08499 2.11291 2.16252 2.00775 2.10671 2.08765 2.08765 1.83189 1.89843 1.89840 1.87280 1.87289 2.07443 2.05677 2.05680 2.02865 2.12671 2.12672 2.13884 2.10506 2.03909 2.13881 2.10507 2.03910 2.12846 2.12843 2.02629 3.13805 3.13796 3.14621 3.13687 0.00072 3.14008 3.13745 -0.00638 0.00203 -3.08729 -3.13511 0.05876 -0.00343 3.13788 3.14045 -0.00142 0.00345 -3.14048 -3.13786 0.00139 -0.00077 -3.13748 -3.14007 0.00640 -0.00201 3.08731 3.13512 -0.05875 1.54503 -2.73834 -0.45487 -1.54486 0.45495 2.73842 2.52495 -1.78524 0.34116 -2.52497 1.78519 -0.34117 -0.05896 3.10449 0.05898 -3.10457 -0.21332 2.90719 2.97785 -0.18483 0.21331 -2.90710 -2.97786 0.18491 3.11465 -0.02543 0.02542 -3.11466 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 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 0.00001 -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 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 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 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00005 0.00005 0.00007 0.00000 -0.00002 -0.00002 -0.00002 0.00004 -0.00007 0.00004 -0.00006 -0.00012 -0.00009 -0.00014 0.00011 0.00001 0.00014 0.00004 0.00001 0.00003 -0.00001 0.00000 -0.00003 0.00004 0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00009 -0.00009 0.00002 0.00003 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00007 0.00007 0.00010 0.00008 0.00003 -0.00001 0.00000 -0.00003 -0.00003 -0.00008 -0.00001 -0.00006 -0.00000 0.00002 0.00003 0.00006 -0.00002 0.00000 -0.00004 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00006 0.00001 0.00006 -0.00006 -0.00002 -0.00003 -0.00011 -0.00007 -0.00009 -0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00000 0.00006 -0.00003 -0.00001 0.00002 -0.00008 0.00001 -0.00001 0.00007 0.00005 0.00002 -0.00002 -0.00005 -0.00008 0.00001 -0.00001 0.00008 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00008 -0.00009 0.00002 0.00003 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00004 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00006 0.00005 0.00008 0.00009 0.00002 -0.00001 0.00000 -0.00003 -0.00003 -0.00008 -0.00002 -0.00007 0.00001 0.00004 0.00004 0.00007 -0.00003 0.00001 -0.00006 -0.00001 0.00002 0.00002 -0.00003 -0.00003 0.00002 0.00007 0.00001 0.00007 -0.00005 -0.00002 -0.00005 -0.00011 -0.00007 -0.00010 0.00002 0.00004 0.00005 0.00001 0.00000 -0.00003 0.00004 0.00001 -0.00008 0.00006 -0.00014 -0.00011 -0.00010 -0.00007 0.00017 0.00003 0.00012 -0.00001 -0.00007 0.00004 -0.00002 0.00008 2.61777 2.53809 2.06239 2.63307 2.05984 2.63310 2.06320 2.61774 2.05984 2.53813 2.06239 3.02231 4.33596 2.82305 2.82304 2.39821 2.39821 2.80131 2.80131 2.57419 2.08291 2.08291 2.71844 2.71845 2.18639 2.18639 2.11292 2.16248 2.00777 2.07715 2.08496 2.12107 2.07950 2.10186 2.10183 2.07716 2.12104 2.08498 2.11291 2.16252 2.00774 2.10671 2.08765 2.08765 1.83189 1.89840 1.89841 1.87283 1.87288 2.07441 2.05678 2.05679 2.02865 2.12672 2.12671 2.13882 2.10507 2.03910 2.13882 2.10507 2.03911 2.12844 2.12844 2.02631 3.13798 3.13801 3.14629 3.13696 0.00074 3.14007 3.13745 -0.00641 0.00200 -3.08737 -3.13513 0.05869 -0.00342 3.13793 3.14049 -0.00135 0.00342 -3.14047 -3.13792 0.00138 -0.00075 -3.13746 -3.14010 0.00638 -0.00199 3.08738 3.13513 -0.05869 1.54498 -2.73836 -0.45492 -1.54497 0.45488 2.73832 2.52497 -1.78520 0.34121 -2.52496 1.78519 -0.34120 -0.05892 3.10450 0.05890 -3.10451 -0.21346 2.90708 2.97775 -0.18489 0.21347 -2.90707 -2.97774 0.18490 3.11458 -0.02539 0.02539 -3.11458 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.000289 0.000087 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.692922e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 13 14 16 16 16 17 19 21 21 22 23 2 6 15 3 8 4 7 5 9 6 10 12 12 13 14 17 19 17 19 21 18 20 22 23 24 25 1.3853 1.3431 1.0914 1.3934 1.09 1.3934 1.0918 1.3852 1.09 1.3431 1.0914 1.5994 2.2945 1.4939 1.4939 1.2691 1.2691 1.4824 1.4824 1.3622 1.1022 1.1022 1.4385 1.4385 1.157 1.157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 6 11 11 13 12 12 17 17 19 13 13 16 14 14 16 16 16 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 14 16 16 16 17 17 17 19 19 19 21 21 21 6 15 15 3 8 8 4 7 7 5 9 9 6 10 10 5 12 12 11 13 14 13 14 14 17 19 19 21 21 16 18 18 16 20 20 22 23 23 121.0625 123.9006 115.0364 119.0114 119.4603 121.5282 119.1467 120.4277 120.4256 119.0129 121.5257 119.4613 121.0606 123.9035 115.0353 120.7055 119.6136 119.6136 104.9594 108.7721 108.7702 107.3033 107.3085 118.856 117.8444 117.8461 116.2333 121.8517 121.8518 122.5465 120.6112 116.8312 122.545 120.6118 116.8319 121.9515 121.9503 116.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 21 21 21 22 23 22 24 25 24 20 18 20 -1 -1 -2 179.7968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7919 180.2643 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 6 6 15 15 2 2 15 15 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 6 11 14 6 11 13 12 12 12 12 19 19 21 21 17 17 21 21 17 17 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 14 14 16 16 16 16 16 16 16 16 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 13 14 14 14 17 17 19 19 17 17 17 17 19 19 19 19 21 21 21 3 8 3 8 5 12 5 12 4 7 4 7 5 9 5 9 6 10 6 10 1 12 1 12 11 13 14 11 13 14 17 17 17 19 19 19 16 18 16 20 13 18 13 18 14 20 14 20 22 23 22 0.0415 179.9131 179.7628 -0.3656 0.1162 -176.8886 -179.6284 3.3667 -0.1966 179.7876 179.9345 -0.0813 0.1978 -179.9363 -179.7864 0.0795 -0.0439 -179.7644 -179.9127 0.3669 -0.115 176.8899 179.629 -3.3662 88.5238 -156.8955 -26.062 -88.5141 26.0666 156.9002 144.6689 -102.2868 19.5471 -144.6704 102.2836 -19.5477 -3.3784 177.8742 3.3793 -177.879 -12.2222 166.5697 170.6184 -10.5897 12.2217 -166.5648 -170.6189 10.5946 178.4563 -1.4569 1.4562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0181202779 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.86667 AuxInfo=1/0/N:3,2,4,1,5,22,23,17,19,21,16,12,11,24,25,13,14,6/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,12.4,14.1,15.1,16.2,17.2/rA:25nC3C3C3C3C3NHHHHIB4N2N2HC3C3HC3HC3C2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s6s11;s12;s12;s1;;s13s16;s17;s14s16;s19;s16;s21;s21;s22;s23;/rC:1.1581,1.7436,-1.3736;2.3333,2.4683,-1.4537;3.0661,2.7011,-.2902;2.5951,2.2005,.9183;1.4148,1.4748,.93;.717,1.2638,-.1972;4.0005,3.2638,-.3277;2.6671,2.8424,-2.4215;3.1435,2.3455,1.8483;.9777,1.0434,1.8315;-.0125,-1.7546,-.6731;-.6237,.4024,-.1571;-1.15,.384,1.2413;-1.521,.8624,-1.2609;.5185,1.5276,-2.2307;-3.3576,.5295,.2716;-2.4083,.4116,1.4037;-2.8444,.3667,2.4151;-2.7712,.8802,-1.0436;-3.4747,1.1799,-1.8376;-4.7008,.3786,.4424;-5.628,.523,-.6478;-5.275,.0671,1.7241;-6.372,.6448,-1.5255;-5.7339,-.1782,2.7575; 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0.000000 1.385274 0.000000 2.394291 1.393354 0.000000 2.743839 2.402938 1.393377 0.000000 2.334554 2.743870 2.394306 1.385247 0.000000 1.343086 2.375467 2.754864 2.375458 1.343129 0.000000 3.389613 2.162023 1.091797 2.162022 3.389605 3.846658 0.000000 2.142989 1.090019 2.172090 3.403769 3.833279 3.353072 2.516316 0.000000 3.833250 3.403750 2.172086 1.090020 2.142976 3.353084 2.516266 4.326968 0.000000 3.286192 3.832248 3.411837 2.190104 1.091367 2.058082 4.333015 4.920508 2.530494 0.000000 3.781164 4.889800 5.365488 4.889714 3.781076 3.117296 6.366448 5.625412 5.625298 3.757921 0.000000 2.546535 3.840400 4.353097 3.840394 2.546572 1.599376 5.444714 4.688961 4.688984 2.627096 2.294540 0.000000 3.732364 4.867163 5.051605 4.184249 2.815209 2.515441 6.109606 5.824332 4.774150 2.324725 3.087983 1.493881 0.000000 2.815122 4.184192 5.051548 4.867123 3.732387 2.515404 6.109556 4.774043 5.824325 3.998904 3.088072 1.493871 2.572427 0.000000 1.091371 2.190104 3.411809 3.832223 3.286212 2.058059 4.333011 2.530461 4.920485 4.115576 3.758116 2.627073 3.998876 2.324620 0.000000 4.944857 6.258609 6.831289 6.258642 4.944942 4.175152 7.903246 6.985541 6.985640 4.681107 4.163001 2.766295 2.415005 2.414988 4.680984 0.000000 4.698579 5.903461 6.187624 5.366734 4.024942 3.618260 7.244217 6.793282 5.937741 3.513771 3.843510 2.369234 1.269085 2.843677 4.765135 1.482390 0.000000 5.663244 6.790664 6.923471 5.967039 4.675920 4.510596 7.942153 7.722795 6.381318 3.975669 4.701158 3.397118 2.061572 3.936893 5.813956 2.210744 1.102230 0.000000 4.024848 5.366674 6.187585 5.903459 4.698644 3.618246 7.244183 5.937610 6.793330 4.765227 3.843586 2.369244 2.843707 1.269082 3.513634 1.482391 2.517470 3.496245 0.000000 4.675787 5.966919 6.923374 6.790617 5.663278 4.510552 7.942058 6.381113 7.722798 5.814027 4.701300 3.397125 3.936915 2.061575 3.975489 2.210752 3.496242 4.372963 1.102229 0.000000 6.271357 7.584345 8.172576 7.584384 6.271444 5.535793 9.237329 8.272597 8.272709 5.933224 5.270511 4.115608 3.639127 3.639116 5.933094 1.362201 2.486834 2.711490 2.486837 2.711513 0.000000 6.921033 8.243169 9.007858 8.591655 7.321272 6.413673 10.060347 8.788242 9.370073 7.124603 6.060432 5.023445 4.861228 4.165536 6.380541 2.449287 3.819894 4.144058 2.906199 2.549152 1.438538 0.000000 7.321174 8.591615 9.007861 8.243205 6.921103 6.413658 10.060349 9.369966 8.788361 6.380655 6.060359 5.023418 4.165508 4.861199 7.124467 2.449275 2.906170 2.549086 3.819890 4.144081 1.438541 2.441206 0.000000 7.599310 8.903820 9.778665 9.480071 8.248781 7.248366 10.812608 9.340315 10.311090 8.139159 6.850805 5.906867 5.913984 4.861584 6.935495 3.510852 4.934324 5.298194 3.640015 2.965395 2.595514 1.156987 3.478557 0.000000 8.248618 9.479961 9.778590 8.903769 7.599290 7.248280 10.812526 10.310922 9.340345 6.935516 6.850692 5.906784 4.861475 5.913915 8.138975 3.510807 3.639914 2.965228 4.934294 5.298205 2.595517 3.478589 1.156987 4.408417 0.000000 C11H7BIN5 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 0 339.86667 AuxInfo=1/0/N:3,2,4,1,5,22,23,17,19,21,16,12,11,24,25,13,14,6/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,12.4,14.1,15.1,16.2,17.2/rA:25nC3C3C3C3C3NHHHHIB4N2N2HC3C3HC3HC3C2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s6s11;s12;s12;s1;;s13s16;s17;s14s16;s19;s16;s21;s21;s22;s23;/rC:2.5017,-1.2126,1.1672;3.7703,-1.768,1.2014;4.4176,-2.0489,-.0001;3.7703,-1.7677,-1.2015;2.5018,-1.2123,-1.1674;1.8936,-.9449,0;5.4191,-2.4835,-.0001;4.2399,-1.9732,2.1634;4.2401,-1.9727,-2.1636;1.9217,-.964,-2.0578;.9134,2.0143,.0001;.4604,-.2351,0;-.2316,-.5489,-1.2863;-.2316,-.5491,1.2862;1.9216,-.9645,2.0577;-2.2722,-.6657,0;-1.4904,-.7078,-1.2588;-2.0514,-.9062,-2.1865;-1.4904,-.708,1.2587;-2.0514,-.9067,2.1864;-3.6343,-.6496,0;-4.3956,-.6416,1.2206;-4.3955,-.6414,-1.2206;-5.0048,-.6409,2.2041;-5.0047,-.6406,-2.2043; 0.4598165 0.1831111 0.1600934 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= 315 315 315 315 315 MxSgAt= 25 MxSgA2= 25. 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= 315 315 315 315 315 MxSgAt= 25 MxSgA2= 25. 1 3.90079845e+00 -2.09930441e+00 4.49801088e-02 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 6 6 6 6 6 7 1 1 1 1 53 5 7 7 1 6 6 1 6 1 6 6 6 7 7 -0.001603101 -0.000219227 0.000563795 0.001240504 0.000626562 0.000066808 0.000505807 0.000475925 -0.001845373 0.000342490 -0.002351596 0.000558574 -0.000797922 0.000063977 0.000527286 0.001613104 0.000558464 -0.000653050 0.000055147 0.000400820 -0.000198758 0.000029680 0.000038733 -0.000013410 -0.000139627 0.000652752 0.000559045 -0.000472845 -0.000252356 0.000308481 0.000880827 0.001201678 0.000473422 -0.002412918 -0.002520401 -0.000257973 0.000468650 0.000837012 -0.000206696 0.000510158 0.000776927 0.000248284 -0.000112243 -0.000060241 -0.000103182 0.000021085 -0.000140339 -0.000028486 -0.000155204 -0.000029414 0.000034963 0.000070213 -0.000019157 -0.000026068 -0.000113870 -0.000019663 -0.000001472 0.000074504 -0.000044428 -0.000011759 -0.000011569 0.000008624 0.000013226 -0.000012396 -0.000002099 0.000014246 -0.000014581 -0.000019906 0.000004409 0.000022044 0.000008098 0.000016044 0.000012066 0.000029255 -0.000042354 0.002520401 0.000702415 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -1019.01056604817 -1019.01056676600 -0.000000717834 -1019.01056681996 -0.000000053955 -1019.01056682345 -0.000000003490 -1019.01056682587 -0.000000002419 -1019.01056682600 -0.000000000132 -1019.01056682606 -0.000000000063 -1019.01056682609 -0.000000000030 -1019.01056683 8 8.275459249836e+02 -4.962401243429e+03 1.786591792720e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572654080 LenY= 1572552515 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. (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT2968.100S Thu Sep 5 17:09:51 2024 Mulliken charges: 1 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 C C C C C N H H H H I B N N H C C H C H C C C N N 0.131477 -0.044526 0.064282 -0.044437 0.122666 -0.126314 0.064852 0.065884 0.065348 0.098447 -0.186729 -0.062621 -0.090310 -0.086487 0.101629 0.049267 0.017151 0.055477 0.014906 0.055379 -0.259836 -0.091698 -0.091743 0.089046 0.088893 -0.00000 -14.55593 -14.47181 -14.47175 -14.44668 -14.44665 -10.40649 -10.40123 -10.40122 -10.38170 -10.37563 -10.37230 -10.37225 -10.36793 -10.36790 -10.36660 -10.36659 -6.92253 -6.91531 -4.94162 -4.93159 -4.93125 -1.97579 -1.97282 -1.97248 -1.96393 -1.96392 -1.13292 -1.05246 -1.02959 -1.01747 -0.99229 -0.96758 -0.95250 -0.92389 -0.82691 -0.79674 -0.78854 -0.76011 -0.75154 -0.71593 -0.67423 -0.67286 -0.64240 -0.64081 -0.61117 -0.60347 -0.58379 -0.57611 -0.56623 -0.53742 -0.53520 -0.52216 -0.50672 -0.49484 -0.48201 -0.47467 -0.47028 -0.45891 -0.45207 -0.44581 -0.44069 -0.43086 -0.40298 -0.39322 -0.39074 -0.33881 -0.32679 -0.31473 -0.31223 -0.07023 -0.03597 -0.00382 0.03967 0.06078 0.08267 0.10642 0.10659 0.11796 0.14609 0.14776 0.16024 0.16870 0.17905 0.18703 0.18918 0.20727 0.21098 0.21867 0.21977 0.25212 0.25946 0.27621 0.29781 0.30021 0.30142 0.31354 0.31647 0.33377 0.34584 0.34881 0.35568 0.38591 0.40927 0.42412 0.42774 0.43078 0.43620 0.44301 0.46352 0.47728 0.49107 0.49196 0.51116 0.51360 0.52058 0.52242 0.53300 0.53495 0.54050 0.54878 0.55042 0.55604 0.56427 0.57223 0.57446 0.58601 0.59558 0.61550 0.62143 0.63418 0.65878 0.66335 0.67593 0.67666 0.67932 0.68384 0.68911 0.69548 0.70801 0.71551 0.73177 0.74040 0.74075 0.74677 0.75090 0.76083 0.76673 0.76732 0.78240 0.78415 0.79021 0.79316 0.80612 0.81559 0.84208 0.86573 0.90052 0.91461 0.92225 0.93313 0.94223 0.95625 0.96386 0.98718 0.99867 0.99931 1.02329 1.02425 1.04009 1.04275 1.08012 1.08285 1.10102 1.12891 1.14228 1.14960 1.15971 1.16912 1.17545 1.22475 1.22754 1.23348 1.24870 1.26193 1.27796 1.28683 1.30537 1.31891 1.32435 1.35789 1.36058 1.37116 1.37211 1.40545 1.41879 1.43693 1.44294 1.45401 1.48615 1.52870 1.56326 1.60783 1.64623 1.66441 1.67409 1.67604 1.68268 1.71566 1.71605 1.73088 1.74561 1.75807 1.76705 1.78281 1.78325 1.79340 1.79882 1.80832 1.81727 1.83016 1.84659 1.89643 1.90708 1.91537 1.94739 1.95085 1.95234 1.97300 1.98352 2.00756 2.00914 2.01819 2.02018 2.02410 2.05330 2.09395 2.11606 2.12769 2.14409 2.16243 2.16664 2.21497 2.25395 2.26147 2.27511 2.31730 2.33493 2.33513 2.33691 2.34435 2.34624 2.37619 2.41728 2.42707 2.44059 2.45254 2.46302 2.46831 2.51598 2.55818 2.56298 2.58086 2.60490 2.64023 2.66064 2.68294 2.74369 2.74646 2.74940 2.77106 2.79538 2.79999 2.82262 2.87045 2.92673 2.92961 2.94659 2.98730 2.98813 2.99631 3.03288 3.04087 3.09581 3.15184 3.15228 3.19383 3.23574 3.24651 3.28614 3.33996 3.40444 3.49653 3.57230 3.65136 3.71166 18.86403 18.88197 19.14502 56.67688 1-A. Mulliken charges: 1 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 C C C C C N H H H H I B N N H C C H C H C C C N N 0.126704 -0.044022 0.063325 -0.044029 0.126726 -0.129456 0.064712 0.065429 0.065430 0.099873 -0.184619 -0.064155 -0.087102 -0.087105 0.099872 0.048225 0.016183 0.055729 0.016195 0.055728 -0.258829 -0.091724 -0.091723 0.089320 0.089312 -0.00000 3.87115842e+00 -2.06126725e+00 -3.55506492e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.8395 -5.2392 -0.0001 11.1474 -124.5698 -121.1379 -129.3462 -18.2978 -0.0014 -0.0004 0.4481 3.8801 -4.3282 -18.2978 -0.0014 -0.0004 375.1836 95.4113 0.0068 41.1124 -14.8808 -0.0046 104.2755 27.0308 0.0045 -0.0057 -6722.1576 -1424.2806 -1092.6432 -368.9540 -0.0143 50.5965 0.0030 -0.0153 0.0073 -1159.0992 -1464.4118 -406.2052 0.0241 0.0157 -56.4842 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -1019.0105668 7.655E-9 6.916E-6 -2.2485777,5.8008824,-3.5523047,12.8405325,1.9474997,-0.3575542 C01 [X(C11H7B1I1N5)] 3.6213245 2.4714483 -0.1124384 0.000012522 0.000011408 -0.000022056 -0.000012441 -0.000003868 0.000002783 0.000003150 -0.000002002 0.000007167 0.000005811 0.000002723 -0.000003694 -0.000008461 -0.000001290 -0.000008031 -0.000010750 -0.000015812 0.000022328 -0.000001597 0.000001262 -0.000000844 0.000000123 -0.000001005 -0.000001067 -0.000001882 -0.000001252 0.000001786 -0.000000095 -0.000000810 0.000002309 -0.000001387 0.000009938 -0.000000712 0.000023786 -0.000004501 0.000000687 -0.000011663 0.000004469 0.000004253 -0.000013330 0.000000034 -0.000008665 -0.000001231 -0.000001312 0.000000460 0.000003692 -0.000005264 -0.000003216 0.000005846 0.000001346 0.000002570 0.000001556 0.000000739 -0.000000287 0.000006049 0.000009115 0.000005425 0.000000444 -0.000002631 -0.000001727 -0.000002715 -0.000004883 0.000001472 0.000000229 -0.000003177 -0.000000447 0.000002324 0.000007162 0.000000942 0.000000849 0.000002475 -0.000000499 -0.000000830 -0.000002863 -0.000000934 339.86667 AuxInfo=1/0/N:3,2,4,1,5,22,23,17,19,21,16,12,11,24,25,13,14,6/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,12.4,14.1,15.1,16.2,17.2/rA:25nC3C3C3C3C3NHHHHIB4N2N2HC3C3HC3HC3C2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s6s11;s12;s12;s1;;s13s16;s17;s14s16;s19;s16;s21;s21;s22;s23;/rC:1.1228,1.8104,-1.3568;2.3161,2.508,-1.4478;3.0942,2.6682,-.3031;2.6493,2.1265,.9012;1.4466,1.4398,.9253;.7105,1.292,-.1884;4.0405,3.2108,-.3492;2.6263,2.9165,-2.4096;3.2264,2.2296,1.8202;1.0217,.9876,1.8231;.024,-1.7233,-.5806;-.6353,.4293,-.1376;-1.1688,.4524,1.2576;-1.5254,.8608,-1.257;.4509,1.641,-2.2;-3.3699,.5335,.2672;-2.4286,.4661,1.4104;-2.8718,.4481,2.4194;-2.7776,.8657,-1.0506;-3.4781,1.1424,-1.8554;-4.7111,.3592,.4291;-5.63,.4565,-.6734;-5.2916,.069,1.7129;-6.3669,.5409,-1.5614;-5.7556,-.1587,2.748; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 69 C1[X(C11H7BIN5)] RwB97XD def2SVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.86667 AuxInfo=1/0/N:3,2,4,1,5,22,23,17,19,21,16,12,11,24,25,13,14,6/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,12.4,14.1,15.1,16.2,17.2/rA:25nC3C3C3C3C3NHHHHIB4N2N2HC3C3HC3HC3C2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s6s11;s12;s12;s1;;s13s16;s17;s14s16;s19;s16;s21;s21;s22;s23;/rC:1.1228,1.8104,-1.3568;2.3161,2.508,-1.4478;3.0942,2.6682,-.3031;2.6493,2.1265,.9012;1.4466,1.4398,.9253;.7105,1.292,-.1884;4.0405,3.2108,-.3492;2.6263,2.9165,-2.4096;3.2264,2.2296,1.8202;1.0217,.9876,1.8231;.024,-1.7233,-.5806;-.6353,.4293,-.1376;-1.1688,.4524,1.2576;-1.5254,.8608,-1.257;.4509,1.641,-2.2;-3.3699,.5335,.2672;-2.4286,.4661,1.4104;-2.8718,.4481,2.4194;-2.7776,.8657,-1.0506;-3.4781,1.1424,-1.8554;-4.7111,.3592,.4291;-5.63,.4565,-.6734;-5.2916,.069,1.7129;-6.3669,.5409,-1.5614;-5.7556,-.1587,2.748; 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 12 12 12 12 12 14 1 1 1 1 127 11 14 14 1 12 12 1 12 1 12 12 12 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 11.0093053 14.0030740 14.0030740 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 0 0 0 0 0 2 1 1 1 1 5 3 2 2 1 0 0 1 0 1 0 0 0 2 2 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 2.7500000 4.5500000 4.5500000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "8_I.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 1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 13 14 16 16 16 17 19 21 21 22 23 2 6 15 3 8 4 7 5 9 6 10 12 12 13 14 17 19 17 19 21 18 20 22 23 24 25 1.3853 1.3431 1.0914 1.3934 1.09 1.3934 1.0918 1.3852 1.09 1.3431 1.0914 1.5994 2.2945 1.4939 1.4939 1.2691 1.2691 1.4824 1.4824 1.3622 1.1022 1.1022 1.4385 1.4385 1.157 1.157 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 6 11 11 13 12 12 17 17 19 13 13 16 14 14 16 16 16 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 14 16 16 16 17 17 17 19 19 19 21 21 21 6 15 15 3 8 8 4 7 7 5 9 9 6 10 10 5 12 12 11 13 14 13 14 14 17 19 19 21 21 16 18 18 16 20 20 22 23 23 121.0625 123.9006 115.0364 119.0114 119.4603 121.5282 119.1467 120.4277 120.4256 119.0129 121.5257 119.4613 121.0606 123.9035 115.0353 120.7055 119.6136 119.6136 104.9594 108.7721 108.7702 107.3033 107.3085 118.856 117.8444 117.8461 116.2333 121.8517 121.8518 122.5465 120.6112 116.8312 122.545 120.6118 116.8319 121.9515 121.9503 116.0981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 21 21 21 21 22 23 22 23 24 25 24 25 20 18 20 18 -1 -1 -2 -2 179.7968 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7919 180.2643 179.7293 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 6 6 15 15 2 2 15 15 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 6 11 14 6 11 13 12 12 12 12 19 19 21 21 17 17 21 21 17 17 19 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 14 14 16 16 16 16 16 16 16 16 16 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 13 14 14 14 17 17 19 19 17 17 17 17 19 19 19 19 21 21 21 21 3 8 3 8 5 12 5 12 4 7 4 7 5 9 5 9 6 10 6 10 1 12 1 12 11 13 14 11 13 14 17 17 17 19 19 19 16 18 16 20 13 18 13 18 14 20 14 20 22 23 22 23 0.0415 179.9131 179.7628 -0.3656 0.1162 -176.8886 -179.6284 3.3667 -0.1966 179.7876 179.9345 -0.0813 0.1978 -179.9363 -179.7864 0.0795 -0.0439 -179.7644 -179.9127 0.3669 -0.115 176.8899 179.629 -3.3662 88.5238 -156.8955 -26.062 -88.5141 26.0666 156.9002 144.6689 -102.2868 19.5471 -144.6704 102.2836 -19.5477 -3.3784 177.8742 3.3793 -177.879 -12.2222 166.5697 170.6184 -10.5897 12.2217 -166.5648 -170.6189 10.5946 178.4563 -1.4569 1.4562 -178.457 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00355 0.00456 0.01148 0.01370 0.01766 0.01774 0.01796 0.02285 0.02321 0.02405 0.02505 0.02613 0.02774 0.03156 0.03189 0.03353 0.03940 0.04357 0.05057 0.06752 0.07277 0.07560 0.09076 0.09111 0.09208 0.10755 0.11194 0.11713 0.11931 0.12195 0.12462 0.12910 0.14020 0.15307 0.15986 0.16223 0.17157 0.18204 0.19170 0.19897 0.20531 0.21735 0.22779 0.23813 0.24808 0.28895 0.29206 0.29694 0.31349 0.33669 0.34224 0.34289 0.36695 0.37051 0.37114 0.37168 0.37180 0.37876 0.39680 0.44903 0.45501 0.51290 0.53081 0.56763 0.59710 0.66895 0.78114 1.29531 1.29736 Angle between quadratic step and forces= 58.57 degrees. 1 2 0.00008859 0.00000001 0.00000000 0.00000000 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 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 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 2.61779 2.53806 2.06239 2.63306 2.05984 2.63310 2.06320 2.61774 2.05984 2.53815 2.06239 3.02238 4.33605 2.82303 2.82301 2.39822 2.39822 2.80131 2.80131 2.57419 2.08291 2.08291 2.71844 2.71845 2.18639 2.18639 2.11294 2.16247 2.00776 2.07714 2.08498 2.12107 2.07950 2.10186 2.10182 2.07717 2.12102 2.08499 2.11291 2.16252 2.00775 2.10671 2.08765 2.08765 1.83189 1.89843 1.89840 1.87280 1.87289 2.07443 2.05677 2.05680 2.02865 2.12671 2.12672 2.13884 2.10506 2.03909 2.13881 2.10507 2.03910 2.12846 2.12843 2.02629 3.13805 3.13796 3.14621 3.13687 0.00072 3.14008 3.13745 -0.00638 0.00203 -3.08729 -3.13511 0.05876 -0.00343 3.13788 3.14045 -0.00142 0.00345 -3.14048 -3.13786 0.00139 -0.00077 -3.13748 -3.14007 0.00640 -0.00201 3.08731 3.13512 -0.05875 1.54503 -2.73834 -0.45487 -1.54486 0.45495 2.73842 2.52495 -1.78524 0.34116 -2.52497 1.78519 -0.34117 -0.05896 3.10449 0.05898 -3.10457 -0.21332 2.90719 2.97785 -0.18483 0.21331 -2.90710 -2.97786 0.18491 3.11465 -0.02543 0.02542 -3.11466 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 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 0.00001 -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 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00002 0.00000 -0.00003 0.00001 -0.00010 -0.00012 0.00004 0.00006 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00007 -0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00005 0.00004 0.00005 0.00006 0.00002 -0.00000 -0.00000 -0.00003 -0.00003 -0.00007 -0.00001 -0.00005 0.00000 0.00003 0.00003 0.00005 -0.00002 0.00000 -0.00005 -0.00002 0.00002 0.00003 -0.00000 0.00000 0.00000 0.00005 -0.00000 0.00004 -0.00006 0.00001 -0.00005 -0.00011 -0.00003 -0.00010 0.00003 0.00007 0.00007 -0.00000 -0.00001 -0.00006 0.00003 0.00003 -0.00004 0.00005 -0.00014 -0.00014 -0.00011 -0.00011 0.00015 0.00006 0.00012 0.00003 -0.00004 0.00002 -0.00001 0.00005 -0.00003 0.00005 -0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00002 0.00000 -0.00003 0.00001 -0.00010 -0.00012 0.00004 0.00006 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00007 -0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00005 0.00004 0.00005 0.00006 0.00002 -0.00000 -0.00000 -0.00003 -0.00003 -0.00007 -0.00001 -0.00005 0.00000 0.00003 0.00003 0.00005 -0.00002 0.00000 -0.00005 -0.00002 0.00002 0.00003 -0.00000 0.00000 0.00000 0.00005 -0.00000 0.00004 -0.00006 0.00001 -0.00005 -0.00011 -0.00003 -0.00010 0.00003 0.00007 0.00007 -0.00000 -0.00001 -0.00006 0.00003 0.00003 -0.00004 0.00005 -0.00014 -0.00014 -0.00011 -0.00011 0.00015 0.00006 0.00012 0.00003 -0.00004 0.00002 -0.00001 0.00005 2.61775 2.53812 2.06239 2.63308 2.05984 2.63308 2.06320 2.61775 2.05984 2.53812 2.06239 3.02228 4.33593 2.82306 2.82306 2.39821 2.39821 2.80131 2.80131 2.57419 2.08291 2.08291 2.71844 2.71844 2.18639 2.18639 2.11292 2.16251 2.00775 2.07716 2.08497 2.12106 2.07950 2.10184 2.10184 2.07716 2.12106 2.08497 2.11292 2.16251 2.00775 2.10671 2.08765 2.08765 1.83190 1.89841 1.89841 1.87287 1.87287 2.07438 2.05679 2.05679 2.02865 2.12672 2.12672 2.13882 2.10507 2.03910 2.13882 2.10507 2.03910 2.12844 2.12844 2.02631 3.13800 3.13800 3.14626 3.13693 0.00075 3.14007 3.13745 -0.00641 0.00200 -3.08736 -3.13511 0.05871 -0.00343 3.13791 3.14048 -0.00136 0.00343 -3.14048 -3.13791 0.00136 -0.00075 -3.13745 -3.14007 0.00641 -0.00200 3.08736 3.13511 -0.05871 1.54497 -2.73833 -0.45492 -1.54497 0.45491 2.73832 2.52498 -1.78517 0.34124 -2.52498 1.78517 -0.34123 -0.05894 3.10452 0.05894 -3.10452 -0.21346 2.90705 2.97774 -0.18494 0.21346 -2.90705 -2.97774 0.18494 3.11461 -0.02541 0.02541 -3.11461 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.000367 0.000089 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.223854e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 13 14 16 16 16 17 19 21 21 22 23 2 6 15 3 8 4 7 5 9 6 10 12 12 13 14 17 19 17 19 21 18 20 22 23 24 25 1.3853 1.3431 1.0914 1.3934 1.09 1.3934 1.0918 1.3852 1.09 1.3431 1.0914 1.5994 2.2945 1.4939 1.4939 1.2691 1.2691 1.4824 1.4824 1.3622 1.1022 1.1022 1.4385 1.4385 1.157 1.157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 6 11 11 13 12 12 17 17 19 13 13 16 14 14 16 16 16 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 14 16 16 16 17 17 17 19 19 19 21 21 21 6 15 15 3 8 8 4 7 7 5 9 9 6 10 10 5 12 12 11 13 14 13 14 14 17 19 19 21 21 16 18 18 16 20 20 22 23 23 121.0625 123.9006 115.0364 119.0114 119.4603 121.5282 119.1467 120.4277 120.4256 119.0129 121.5257 119.4613 121.0606 123.9035 115.0353 120.7055 119.6136 119.6136 104.9594 108.7721 108.7702 107.3033 107.3085 118.856 117.8444 117.8461 116.2333 121.8517 121.8518 122.5465 120.6112 116.8312 122.545 120.6118 116.8319 121.9515 121.9503 116.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 21 21 21 22 23 22 24 25 24 20 18 20 -1 -1 -2 179.7968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7919 180.2643 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 6 6 15 15 2 2 15 15 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 6 11 14 6 11 13 12 12 12 12 19 19 21 21 17 17 21 21 17 17 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 14 14 16 16 16 16 16 16 16 16 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 13 13 13 14 14 14 17 17 19 19 17 17 17 17 19 19 19 19 21 21 21 3 8 3 8 5 12 5 12 4 7 4 7 5 9 5 9 6 10 6 10 1 12 1 12 11 13 14 11 13 14 17 17 17 19 19 19 16 18 16 20 13 18 13 18 14 20 14 20 22 23 22 0.0415 179.9131 179.7628 -0.3656 0.1162 -176.8886 -179.6284 3.3667 -0.1966 179.7876 179.9345 -0.0813 0.1978 -179.9363 -179.7864 0.0795 -0.0439 -179.7644 -179.9127 0.3669 -0.115 176.8899 179.629 -3.3662 88.5238 -156.8955 -26.062 -88.5141 26.0666 156.9002 144.6689 -102.2868 19.5471 -144.6704 102.2836 -19.5477 -3.3784 177.8742 3.3793 -177.879 -12.2222 166.5697 170.6184 -10.5897 12.2217 -166.5648 -170.6189 10.5946 178.4563 -1.4569 1.4562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 318 A 299 A 299 541 318 69 69 1329.2710915665 25 25 25 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 -0.0181326674 0.000000 1.385274 0.000000 2.394291 1.393354 0.000000 2.743839 2.402938 1.393377 0.000000 2.334554 2.743870 2.394306 1.385247 0.000000 1.343086 2.375467 2.754864 2.375458 1.343129 0.000000 3.389613 2.162023 1.091797 2.162022 3.389605 3.846658 0.000000 2.142989 1.090019 2.172090 3.403769 3.833279 3.353072 2.516316 0.000000 3.833250 3.403750 2.172086 1.090020 2.142976 3.353084 2.516266 4.326968 0.000000 3.286192 3.832248 3.411837 2.190104 1.091367 2.058082 4.333015 4.920508 2.530494 0.000000 3.781164 4.889800 5.365488 4.889714 3.781076 3.117296 6.366448 5.625412 5.625298 3.757921 0.000000 2.546535 3.840400 4.353097 3.840394 2.546572 1.599376 5.444714 4.688961 4.688984 2.627096 2.294540 0.000000 3.732364 4.867163 5.051605 4.184249 2.815209 2.515441 6.109606 5.824332 4.774150 2.324725 3.087983 1.493881 0.000000 2.815122 4.184192 5.051548 4.867123 3.732387 2.515404 6.109556 4.774043 5.824325 3.998904 3.088072 1.493871 2.572427 0.000000 1.091371 2.190104 3.411809 3.832223 3.286212 2.058059 4.333011 2.530461 4.920485 4.115576 3.758116 2.627073 3.998876 2.324620 0.000000 4.944857 6.258609 6.831289 6.258642 4.944942 4.175152 7.903246 6.985541 6.985640 4.681107 4.163001 2.766295 2.415005 2.414988 4.680984 0.000000 4.698579 5.903461 6.187624 5.366734 4.024942 3.618260 7.244217 6.793282 5.937741 3.513771 3.843510 2.369234 1.269085 2.843677 4.765135 1.482390 0.000000 5.663244 6.790664 6.923471 5.967039 4.675920 4.510596 7.942153 7.722795 6.381318 3.975669 4.701158 3.397118 2.061572 3.936893 5.813956 2.210744 1.102230 0.000000 4.024848 5.366674 6.187585 5.903459 4.698644 3.618246 7.244183 5.937610 6.793330 4.765227 3.843586 2.369244 2.843707 1.269082 3.513634 1.482391 2.517470 3.496245 0.000000 4.675787 5.966919 6.923374 6.790617 5.663278 4.510552 7.942058 6.381113 7.722798 5.814027 4.701300 3.397125 3.936915 2.061575 3.975489 2.210752 3.496242 4.372963 1.102229 0.000000 6.271357 7.584345 8.172576 7.584384 6.271444 5.535793 9.237329 8.272597 8.272709 5.933224 5.270511 4.115608 3.639127 3.639116 5.933094 1.362201 2.486834 2.711490 2.486837 2.711513 0.000000 6.921033 8.243169 9.007858 8.591655 7.321272 6.413673 10.060347 8.788242 9.370073 7.124603 6.060432 5.023445 4.861228 4.165536 6.380541 2.449287 3.819894 4.144058 2.906199 2.549152 1.438538 0.000000 7.321174 8.591615 9.007861 8.243205 6.921103 6.413658 10.060349 9.369966 8.788361 6.380655 6.060359 5.023418 4.165508 4.861199 7.124467 2.449275 2.906170 2.549086 3.819890 4.144081 1.438541 2.441206 0.000000 7.599310 8.903820 9.778665 9.480071 8.248781 7.248366 10.812608 9.340315 10.311090 8.139159 6.850805 5.906867 5.913984 4.861584 6.935495 3.510852 4.934324 5.298194 3.640015 2.965395 2.595514 1.156987 3.478557 0.000000 8.248618 9.479961 9.778590 8.903769 7.599290 7.248280 10.812526 10.310922 9.340345 6.935516 6.850692 5.906784 4.861475 5.913915 8.138975 3.510807 3.639914 2.965228 4.934294 5.298205 2.595517 3.478589 1.156987 4.408417 0.000000 C11H7BIN5 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 0 339.86667 AuxInfo=1/0/N:3,2,4,1,5,22,23,17,19,21,16,12,11,24,25,13,14,6/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,12.4,14.1,15.1,16.2,17.2/rA:25nC3C3C3C3C3NHHHHIB4N2N2HC3C3HC3HC3C2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s6s11;s12;s12;s1;;s13s16;s17;s14s16;s19;s16;s21;s21;s22;s23;/rC:2.5017,-1.2126,1.1672;3.7703,-1.768,1.2014;4.4176,-2.0489,-.0001;3.7703,-1.7677,-1.2015;2.5018,-1.2123,-1.1674;1.8936,-.9449,0;5.4191,-2.4835,-.0001;4.2399,-1.9732,2.1634;4.2401,-1.9727,-2.1636;1.9217,-.964,-2.0578;.9134,2.0143,.0001;.4604,-.2351,0;-.2316,-.5489,-1.2863;-.2316,-.5491,1.2862;1.9216,-.9645,2.0577;-2.2722,-.6657,0;-1.4904,-.7078,-1.2588;-2.0514,-.9062,-2.1865;-1.4904,-.708,1.2587;-2.0514,-.9067,2.1864;-3.6343,-.6496,0;-4.3956,-.6416,1.2206;-4.3955,-.6414,-1.2206;-5.0048,-.6409,2.2041;-5.0047,-.6406,-2.2043; 0.4598165 0.1831111 0.1600934 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= 315 315 315 315 315 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1019.01056682608 -1019.01056683 1 8.275459243302e+02 -4.962401250887e+03 1.786591800832e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572654080 LenY= 1572552515 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. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7507 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= 75 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= 75 NMatS0= 75 NMatT0= 0 NMatD0= 75 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 2.03D-14 1.28D-09 XBig12= 1.71D+02 8.36D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.03D-14 1.28D-09 XBig12= 1.90D+01 9.51D-01. 75 vectors produced by pass 2 Test12= 2.03D-14 1.28D-09 XBig12= 2.24D+00 3.17D-01. 75 vectors produced by pass 3 Test12= 2.03D-14 1.28D-09 XBig12= 6.16D-02 4.85D-02. 75 vectors produced by pass 4 Test12= 2.03D-14 1.28D-09 XBig12= 8.43D-04 5.88D-03. 75 vectors produced by pass 5 Test12= 2.03D-14 1.28D-09 XBig12= 7.34D-06 6.08D-04. 75 vectors produced by pass 6 Test12= 2.03D-14 1.28D-09 XBig12= 4.60D-08 3.17D-05. 53 vectors produced by pass 7 Test12= 2.03D-14 1.28D-09 XBig12= 2.41D-10 1.80D-06. 3 vectors produced by pass 8 Test12= 2.03D-14 1.28D-09 XBig12= 1.22D-12 1.04D-07. 3 vectors produced by pass 9 Test12= 2.03D-14 1.28D-09 XBig12= 5.80D-15 7.25D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 584 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.574 3.904 136.693 -0.001 -0.005 161.495 286.238 4.728 157.740 -0.002 -0.007 210.537 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT2709.900S Thu Sep 5 17:13:49 2024 -14.55593 -14.47181 -14.47175 -14.44668 -14.44665 -10.40649 -10.40123 -10.40122 -10.38170 -10.37563 -10.37230 -10.37225 -10.36793 -10.36790 -10.36660 -10.36659 -6.92253 -6.91531 -4.94162 -4.93159 -4.93125 -1.97579 -1.97282 -1.97248 -1.96393 -1.96392 -1.13292 -1.05246 -1.02959 -1.01747 -0.99229 -0.96758 -0.95250 -0.92389 -0.82691 -0.79674 -0.78854 -0.76011 -0.75154 -0.71593 -0.67423 -0.67286 -0.64240 -0.64081 -0.61117 -0.60347 -0.58379 -0.57611 -0.56623 -0.53742 -0.53520 -0.52216 -0.50672 -0.49484 -0.48201 -0.47467 -0.47028 -0.45891 -0.45207 -0.44581 -0.44069 -0.43086 -0.40298 -0.39322 -0.39074 -0.33881 -0.32679 -0.31473 -0.31223 -0.07023 -0.03597 -0.00382 0.03967 0.06078 0.08267 0.10642 0.10659 0.11796 0.14609 0.14776 0.16024 0.16870 0.17905 0.18703 0.18918 0.20727 0.21098 0.21867 0.21977 0.25212 0.25946 0.27621 0.29781 0.30021 0.30142 0.31354 0.31647 0.33377 0.34584 0.34882 0.35568 0.38591 0.40927 0.42412 0.42774 0.43078 0.43620 0.44301 0.46352 0.47728 0.49107 0.49196 0.51116 0.51360 0.52058 0.52242 0.53300 0.53495 0.54050 0.54878 0.55042 0.55604 0.56427 0.57223 0.57446 0.58601 0.59558 0.61550 0.62143 0.63418 0.65878 0.66335 0.67593 0.67666 0.67932 0.68384 0.68911 0.69548 0.70801 0.71551 0.73177 0.74040 0.74075 0.74677 0.75090 0.76083 0.76673 0.76732 0.78240 0.78415 0.79021 0.79316 0.80612 0.81559 0.84208 0.86573 0.90052 0.91461 0.92225 0.93313 0.94223 0.95625 0.96386 0.98718 0.99867 0.99931 1.02329 1.02425 1.04009 1.04275 1.08012 1.08285 1.10102 1.12891 1.14228 1.14960 1.15971 1.16912 1.17545 1.22475 1.22754 1.23348 1.24870 1.26193 1.27796 1.28683 1.30537 1.31891 1.32435 1.35789 1.36058 1.37116 1.37211 1.40545 1.41879 1.43693 1.44294 1.45401 1.48615 1.52870 1.56326 1.60783 1.64623 1.66441 1.67409 1.67604 1.68268 1.71566 1.71605 1.73088 1.74561 1.75807 1.76705 1.78281 1.78325 1.79340 1.79882 1.80832 1.81727 1.83016 1.84659 1.89643 1.90708 1.91537 1.94739 1.95085 1.95234 1.97300 1.98352 2.00756 2.00914 2.01819 2.02018 2.02410 2.05330 2.09395 2.11606 2.12769 2.14409 2.16243 2.16664 2.21497 2.25395 2.26147 2.27511 2.31730 2.33493 2.33513 2.33691 2.34435 2.34624 2.37619 2.41728 2.42707 2.44059 2.45254 2.46302 2.46831 2.51598 2.55818 2.56298 2.58086 2.60490 2.64023 2.66064 2.68294 2.74369 2.74646 2.74940 2.77106 2.79538 2.79999 2.82262 2.87045 2.92673 2.92961 2.94659 2.98730 2.98813 2.99631 3.03288 3.04087 3.09581 3.15184 3.15228 3.19383 3.23574 3.24651 3.28614 3.33996 3.40444 3.49653 3.57230 3.65136 3.71166 18.86403 18.88197 19.14502 56.67688 1-A. Mulliken charges: 1 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 C C C C C N H H H H I B N N H C C H C H C C C N N 0.126704 -0.044022 0.063325 -0.044029 0.126726 -0.129456 0.064712 0.065429 0.065430 0.099873 -0.184620 -0.064154 -0.087102 -0.087104 0.099872 0.048225 0.016183 0.055729 0.016195 0.055728 -0.258829 -0.091724 -0.091723 0.089319 0.089312 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 14 16 17 19 21 22 23 24 25 C C C C C N I B N N C C C C C C N N 0.226576 0.021407 0.128037 0.021401 0.226600 -0.129456 -0.184620 -0.064154 -0.087102 -0.087104 0.048225 0.071912 0.071922 -0.258829 -0.091724 -0.091723 0.089319 0.089312 0.00000 3.87115792e+00 -2.06126661e+00 -3.72498535e-05 2.94573681e+02 3.90443908e+00 1.36692724e+02 -1.06518211e-03 -4.96783313e-03 1.61495264e+02 -6.6165 -0.6687 0.0002 0.0005 0.0007 1.1603 23.0173 43.7397 50.7790 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0162 43.7006 50.7696 60.3572 87.4394 126.0273 127.7133 157.7993 180.0739 204.8990 218.5038 241.2497 309.3874 341.9065 409.5740 414.0672 432.9886 443.3821 484.8894 493.6386 513.6174 520.2373 572.6102 612.2851 646.0051 667.0258 680.0487 713.0416 719.0673 782.3671 817.4989 907.2173 930.5456 946.3280 947.4142 986.0708 1000.1655 1015.8470 1043.5419 1053.2889 1058.0143 1081.3138 1087.1735 1129.9448 1142.4277 1174.0079 1197.7844 1215.0646 1338.0514 1355.7632 1361.1516 1408.5564 1415.7961 1511.8857 1523.0964 1661.1459 1669.9213 1717.8720 1723.7703 1767.0946 2397.0360 2403.2294 3108.2270 3110.5153 3225.6708 3241.5892 3244.1802 3251.6776 3254.9132 11.7506 4.0190 11.5671 8.5721 8.5342 9.5478 10.2150 6.6116 5.1252 5.9030 9.9035 7.9055 7.6324 9.7310 3.6784 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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 0 339.86667 AuxInfo=1/0/N:3,2,4,1,5,22,23,17,19,21,16,12,11,24,25,13,14,6/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,12.4,14.1,15.1,16.2,17.2/rA:25nC3C3C3C3C3NHHHHIB4N2N2HC3C3HC3HC3C2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s6s11;s12;s12;s1;;s13s16;s17;s14s16;s19;s16;s21;s21;s22;s23;/rC:1.1228,1.8104,-1.3568;2.3161,2.508,-1.4478;3.0942,2.6682,-.3031;2.6493,2.1265,.9012;1.4466,1.4398,.9253;.7105,1.292,-.1884;4.0405,3.2108,-.3492;2.6263,2.9165,-2.4096;3.2264,2.2296,1.8202;1.0217,.9876,1.8231;.024,-1.7233,-.5806;-.6353,.4293,-.1376;-1.1688,.4524,1.2576;-1.5254,.8608,-1.257;.4509,1.641,-2.2;-3.3699,.5335,.2672;-2.4286,.4661,1.4104;-2.8718,.4481,2.4194;-2.7776,.8657,-1.0506;-3.4781,1.1424,-1.8554;-4.7111,.3592,.4291;-5.63,.4565,-.6734;-5.2916,.069,1.7129;-6.3669,.5409,-1.5614;-5.7556,-.1587,2.748; chk=8_I.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 12 12 12 12 12 14 1 1 1 1 127 11 14 14 1 12 12 1 12 1 12 12 12 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 11.0093053 14.0030740 14.0030740 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 0 0 0 0 0 2 1 1 1 1 5 3 2 2 1 0 0 1 0 1 0 0 0 2 2 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 2.7500000 4.5500000 4.5500000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "8_I.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 776 A 675 A 675 1095 776 69 69 1329.2710915665 25 25 25 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 -0.0181326674 0.000000 1.385274 0.000000 2.394291 1.393354 0.000000 2.743839 2.402938 1.393377 0.000000 2.334554 2.743870 2.394306 1.385247 0.000000 1.343086 2.375467 2.754864 2.375458 1.343129 0.000000 3.389613 2.162023 1.091797 2.162022 3.389605 3.846658 0.000000 2.142989 1.090019 2.172090 3.403769 3.833279 3.353072 2.516316 0.000000 3.833250 3.403750 2.172086 1.090020 2.142976 3.353084 2.516266 4.326968 0.000000 3.286192 3.832248 3.411837 2.190104 1.091367 2.058082 4.333015 4.920508 2.530494 0.000000 3.781164 4.889800 5.365488 4.889714 3.781076 3.117296 6.366448 5.625412 5.625298 3.757921 0.000000 2.546535 3.840400 4.353097 3.840394 2.546572 1.599376 5.444714 4.688961 4.688984 2.627096 2.294540 0.000000 3.732364 4.867163 5.051605 4.184249 2.815209 2.515441 6.109606 5.824332 4.774150 2.324725 3.087983 1.493881 0.000000 2.815122 4.184192 5.051548 4.867123 3.732387 2.515404 6.109556 4.774043 5.824325 3.998904 3.088072 1.493871 2.572427 0.000000 1.091371 2.190104 3.411809 3.832223 3.286212 2.058059 4.333011 2.530461 4.920485 4.115576 3.758116 2.627073 3.998876 2.324620 0.000000 4.944857 6.258609 6.831289 6.258642 4.944942 4.175152 7.903246 6.985541 6.985640 4.681107 4.163001 2.766295 2.415005 2.414988 4.680984 0.000000 4.698579 5.903461 6.187624 5.366734 4.024942 3.618260 7.244217 6.793282 5.937741 3.513771 3.843510 2.369234 1.269085 2.843677 4.765135 1.482390 0.000000 5.663244 6.790664 6.923471 5.967039 4.675920 4.510596 7.942153 7.722795 6.381318 3.975669 4.701158 3.397118 2.061572 3.936893 5.813956 2.210744 1.102230 0.000000 4.024848 5.366674 6.187585 5.903459 4.698644 3.618246 7.244183 5.937610 6.793330 4.765227 3.843586 2.369244 2.843707 1.269082 3.513634 1.482391 2.517470 3.496245 0.000000 4.675787 5.966919 6.923374 6.790617 5.663278 4.510552 7.942058 6.381113 7.722798 5.814027 4.701300 3.397125 3.936915 2.061575 3.975489 2.210752 3.496242 4.372963 1.102229 0.000000 6.271357 7.584345 8.172576 7.584384 6.271444 5.535793 9.237329 8.272597 8.272709 5.933224 5.270511 4.115608 3.639127 3.639116 5.933094 1.362201 2.486834 2.711490 2.486837 2.711513 0.000000 6.921033 8.243169 9.007858 8.591655 7.321272 6.413673 10.060347 8.788242 9.370073 7.124603 6.060432 5.023445 4.861228 4.165536 6.380541 2.449287 3.819894 4.144058 2.906199 2.549152 1.438538 0.000000 7.321174 8.591615 9.007861 8.243205 6.921103 6.413658 10.060349 9.369966 8.788361 6.380655 6.060359 5.023418 4.165508 4.861199 7.124467 2.449275 2.906170 2.549086 3.819890 4.144081 1.438541 2.441206 0.000000 7.599310 8.903820 9.778665 9.480071 8.248781 7.248366 10.812608 9.340315 10.311090 8.139159 6.850805 5.906867 5.913984 4.861584 6.935495 3.510852 4.934324 5.298194 3.640015 2.965395 2.595514 1.156987 3.478557 0.000000 8.248618 9.479961 9.778590 8.903769 7.599290 7.248280 10.812526 10.310922 9.340345 6.935516 6.850692 5.906784 4.861475 5.913915 8.138975 3.510807 3.639914 2.965228 4.934294 5.298205 2.595517 3.478589 1.156987 4.408417 0.000000 C11H7BIN5 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 0 339.86667 AuxInfo=1/0/N:3,2,4,1,5,22,23,17,19,21,16,12,11,24,25,13,14,6/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,12.4,14.1,15.1,16.2,17.2/rA:25nC3C3C3C3C3NHHHHIB4N2N2HC3C3HC3HC3C2C2N1N1/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;s6s11;s12;s12;s1;;s13s16;s17;s14s16;s19;s16;s21;s21;s22;s23;/rC:2.5017,-1.2126,1.1672;3.7703,-1.768,1.2014;4.4176,-2.0489,-.0001;3.7703,-1.7677,-1.2015;2.5018,-1.2123,-1.1674;1.8936,-.9449,0;5.4191,-2.4835,-.0001;4.2399,-1.9732,2.1634;4.2401,-1.9727,-2.1636;1.9217,-.964,-2.0578;.9134,2.0143,.0001;.4604,-.2351,0;-.2316,-.5489,-1.2863;-.2316,-.5491,1.2862;1.9216,-.9645,2.0577;-2.2722,-.6657,0;-1.4904,-.7078,-1.2588;-2.0514,-.9062,-2.1865;-1.4904,-.708,1.2587;-2.0514,-.9067,2.1864;-3.6343,-.6496,0;-4.3956,-.6416,1.2206;-4.3955,-.6414,-1.2206;-5.0048,-.6409,2.2041;-5.0047,-.6406,-2.2043; 0.4598165 0.1831111 0.1600934 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= 763 763 763 763 763 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1019.42862939057 -1019.51987873337 -0.091249342794 -1019.80121965500 -0.281340921628 -1019.80199206210 -0.000772407105 -1019.80205930249 -0.000067240392 -1019.80207988337 -0.000020580879 -1019.80208104427 -0.000001160901 -1019.80208119654 -0.000000152267 -1019.80208123777 -0.000000041231 -1019.80208124419 -0.000000006416 -1019.80208124544 -0.000000001253 -1019.80208124559 -0.000000000151 -1019.80208124558 0.000000000010 -1019.80208125 13 8.318316215507e+02 -4.968169777258e+03 1.787283115562e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571643244 LenY= 1571040292 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. PT3740.500S Thu Sep 5 17:19:22 2024 -14.54528 -14.46251 -14.46251 -14.43893 -14.43892 -10.39815 -10.38750 -10.38748 -10.36908 -10.36832 -10.36100 -10.36100 -10.35462 -10.35460 -10.35366 -10.35364 -6.92556 -6.90845 -4.94261 -4.93510 -4.93493 -1.97733 -1.97503 -1.97485 -1.96836 -1.96836 -1.13842 -1.06152 -1.04031 -1.02855 -1.00277 -0.97295 -0.96114 -0.92908 -0.83412 -0.79919 -0.79283 -0.76382 -0.75681 -0.71814 -0.67988 -0.67549 -0.64395 -0.63819 -0.61567 -0.60318 -0.58287 -0.57430 -0.56571 -0.53904 -0.53590 -0.52342 -0.50528 -0.49490 -0.48385 -0.48027 -0.47726 -0.46124 -0.45385 -0.44454 -0.44241 -0.43226 -0.40134 -0.39827 -0.39189 -0.34125 -0.33008 -0.31926 -0.31734 -0.07314 -0.03772 -0.00667 0.03201 0.05522 0.07436 0.09209 0.09783 0.11062 0.11077 0.12513 0.12568 0.13285 0.13747 0.14674 0.15253 0.15769 0.16750 0.17230 0.17572 0.18221 0.19835 0.21735 0.22273 0.22438 0.23220 0.23560 0.23643 0.23970 0.24400 0.25825 0.25868 0.26254 0.26654 0.27261 0.27351 0.28086 0.29595 0.29711 0.29994 0.30542 0.31048 0.31130 0.31162 0.32440 0.32868 0.33483 0.34374 0.34685 0.36050 0.36907 0.37440 0.38618 0.39062 0.39383 0.39423 0.40864 0.41254 0.41632 0.41968 0.42397 0.43545 0.43978 0.44592 0.45058 0.45812 0.46126 0.46485 0.47176 0.47669 0.47723 0.47956 0.49089 0.49182 0.50152 0.50485 0.51439 0.51812 0.52872 0.53391 0.53509 0.54353 0.54587 0.55404 0.56454 0.56936 0.57416 0.59035 0.59456 0.60468 0.60737 0.62751 0.63318 0.63435 0.63849 0.64177 0.65178 0.65302 0.66510 0.66707 0.67273 0.68411 0.68628 0.69754 0.69800 0.70429 0.70564 0.71414 0.72432 0.73000 0.73515 0.73734 0.74898 0.76410 0.76820 0.77859 0.78522 0.78670 0.78880 0.79843 0.80188 0.80430 0.81138 0.81819 0.82292 0.83838 0.83943 0.85018 0.85143 0.87189 0.87882 0.88706 0.88782 0.90515 0.91448 0.91700 0.92550 0.93990 0.95438 0.95713 0.96693 0.97500 0.97793 0.99022 0.99995 1.00594 1.00786 1.01510 1.02057 1.03190 1.03399 1.04895 1.05529 1.07674 1.07875 1.08926 1.09767 1.11540 1.11724 1.12684 1.13082 1.13278 1.14236 1.15873 1.16425 1.17124 1.17538 1.19017 1.19693 1.21094 1.21742 1.23201 1.23706 1.24021 1.25891 1.26792 1.27543 1.29488 1.29716 1.31435 1.31520 1.32021 1.32365 1.33320 1.33659 1.33748 1.34959 1.35043 1.35341 1.36204 1.36975 1.38435 1.40108 1.40207 1.40696 1.41396 1.42954 1.44042 1.44182 1.45187 1.45328 1.45662 1.46063 1.47453 1.48424 1.49892 1.50314 1.50571 1.51397 1.52848 1.53251 1.53608 1.54387 1.55190 1.56561 1.57510 1.58117 1.58228 1.58493 1.60212 1.60908 1.61739 1.63179 1.64684 1.65028 1.66329 1.66479 1.68402 1.68424 1.68630 1.69755 1.70892 1.71690 1.72355 1.72696 1.74236 1.75307 1.76561 1.76965 1.77798 1.78578 1.79253 1.81932 1.82727 1.83107 1.83803 1.84678 1.86447 1.87938 1.88145 1.90975 1.93145 1.93515 1.95450 1.96896 1.97514 1.99284 1.99947 2.01979 2.02359 2.02383 2.03727 2.05769 2.05973 2.07894 2.08909 2.10163 2.10943 2.13048 2.13532 2.14875 2.16314 2.17595 2.24305 2.25749 2.27649 2.29310 2.30709 2.31326 2.32675 2.33852 2.35326 2.36209 2.36668 2.37882 2.39590 2.40008 2.41327 2.42277 2.42398 2.44056 2.45104 2.45947 2.47531 2.49247 2.50314 2.52385 2.53969 2.55115 2.55356 2.56562 2.58369 2.60081 2.60365 2.62434 2.64104 2.64734 2.66743 2.67810 2.67978 2.69598 2.70517 2.70518 2.72151 2.72518 2.72965 2.74706 2.75484 2.76876 2.77947 2.79122 2.80896 2.81344 2.82339 2.83358 2.84056 2.84777 2.86257 2.86554 2.88221 2.88799 2.90052 2.93762 2.94399 2.95003 2.96108 2.96578 2.97909 2.98315 2.98430 3.00550 3.01117 3.02174 3.02951 3.03057 3.04244 3.04577 3.05654 3.05716 3.06187 3.06845 3.07118 3.08186 3.10782 3.11935 3.12305 3.12940 3.14079 3.14873 3.15787 3.15910 3.16605 3.17220 3.18157 3.18283 3.18962 3.18979 3.20387 3.21095 3.21531 3.22410 3.22584 3.24978 3.25561 3.26470 3.26822 3.27325 3.28037 3.29906 3.30181 3.30589 3.30777 3.31740 3.32174 3.33362 3.35808 3.35909 3.36584 3.37489 3.38354 3.38396 3.39090 3.41817 3.42112 3.44032 3.44237 3.45815 3.45843 3.46122 3.46451 3.47528 3.47912 3.48109 3.50220 3.51215 3.53464 3.54146 3.54624 3.56059 3.56768 3.57630 3.59004 3.59691 3.60145 3.62348 3.65054 3.66342 3.67087 3.67233 3.69579 3.69996 3.70992 3.73461 3.74142 3.75853 3.77806 3.77826 3.78479 3.79089 3.80508 3.84898 3.85211 3.85655 3.85739 3.86942 3.87493 3.88286 3.89263 3.90598 3.92066 3.93074 3.96074 3.96492 3.96732 3.97575 3.98719 4.00174 4.00216 4.01694 4.02954 4.03741 4.04142 4.04787 4.05924 4.06660 4.07631 4.08129 4.08464 4.13409 4.15313 4.16343 4.17988 4.19743 4.19845 4.20385 4.24186 4.24469 4.25389 4.26999 4.29036 4.29560 4.32034 4.33181 4.34939 4.35121 4.35749 4.35855 4.37797 4.39045 4.40341 4.41207 4.41655 4.44732 4.45666 4.46389 4.48931 4.49105 4.57549 4.57923 4.59620 4.60061 4.60836 4.61244 4.62381 4.63690 4.63693 4.65140 4.66070 4.67100 4.68250 4.70468 4.72004 4.72059 4.74831 4.75376 4.75967 4.78727 4.79380 4.81358 4.82336 4.83872 4.86968 4.87503 4.89791 4.92555 4.93343 4.94483 4.95359 4.97153 4.97383 4.98962 5.01857 5.02048 5.04492 5.05344 5.08714 5.08944 5.10613 5.12156 5.13203 5.16475 5.19181 5.19969 5.21357 5.21834 5.24142 5.24308 5.25116 5.26235 5.26875 5.27510 5.29503 5.30382 5.30792 5.32246 5.33468 5.36096 5.37727 5.39126 5.40445 5.44239 5.45402 5.45744 5.48142 5.49090 5.52601 5.54925 5.54951 5.60552 5.67098 5.68755 5.70317 5.70435 5.71257 5.76103 5.76513 5.76585 5.77310 5.79594 5.80979 5.81160 5.85021 5.94191 6.04294 6.04297 6.08794 6.13066 6.20335 6.20738 6.21789 6.26659 6.27425 6.57354 6.78861 15.61140 22.86026 23.00725 23.17929 23.21225 23.23007 23.29155 23.46165 23.48286 23.53801 23.83910 24.01807 32.19493 32.22251 32.55215 32.59952 32.96661 34.83252 34.87550 35.06796 43.07278 119.79308 1-A. Mulliken charges: 1 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 C C C C C N H H H H I B N N H C C H C H C C C N N 0.065065 -0.133640 -0.037993 -0.133634 0.065050 -0.003999 0.144504 0.139522 0.139520 0.152842 -0.152900 0.041010 -0.259599 -0.259614 0.152843 0.020481 -0.028379 0.115604 -0.028362 0.115603 0.286711 -0.210049 -0.210036 0.009727 0.009721 -0.00000 9.9233 -5.2740 -0.0001 11.2377 -126.2139 -122.0330 -130.1504 -18.7047 -0.0014 -0.0005 -0.0815 4.0994 -4.0180 -18.7047 -0.0014 -0.0005 389.3146 93.7199 0.0068 41.6294 -16.2071 -0.0048 108.3504 26.2401 0.0046 -0.0060 -6817.0905 -1445.0277 -1115.3500 -389.9911 -0.0153 45.8100 0.0031 -0.0159 0.0070 -1170.2186 -1486.6224 -413.8787 0.0249 0.0164 -61.2683 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 BPR 2024-09-05T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-1019.8020812 RMSD=6.770e-09 Dipole=3.652513,2.4887099,-0.1140607 Quadrupole=-2.6817357,6.0271714,-3.3454358,13.0642236,2.0779489,-0.3900197 PG=C01 [X(C11H7B1I1N5)] 0 1.1227935146 1.8104121776 -1.3567858274 0 2.3161320398 2.5080141416 -1.4477796924 0 3.0942384564 2.6681634888 -0.3030796818 0 2.6493492335 2.1265312699 0.9011664911 0 1.4465626936 1.4397773228 0.9253070382 0 0.7104548067 1.2920477603 -0.1883877116 0 4.0404922667 3.2108430566 -0.3491644779 0 2.6263277091 2.9164856971 -2.4095863013 0 3.2264096738 2.2295515352 1.8201508726 0 1.021669279 0.9875729113 1.8231150705 0 0.0240313522 -1.7233390878 -0.5805587002 0 -0.6353251579 0.4293191302 -0.1375878968 0 -1.1688003998 0.4524275088 1.2576009187 0 -1.5254441747 0.8607817518 -1.2570429209 0 0.4509198423 1.6409863365 -2.199976371 0 -3.3698658064 0.533522005 0.2671535117 0 -2.4285845012 0.4660648344 1.4103591732 0 -2.8718387458 0.448116032 2.4193760472 0 -2.7776072197 0.8656900577 -1.0505635088 0 -3.4780907624 1.1423664796 -1.8553501702 0 -4.7111326007 0.3592396971 0.4290806694 0 -5.630034502 0.4565112411 -0.6734387158 0 -5.2915552143 0.0689809595 1.7129266549 0 -6.3669397888 0.5409455689 -1.5613911802 0 -5.7556419942 -0.158726876 2.7480067087