Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 3-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 54 54 249 (5D, 7F) def2SVP 66 66 C1[X(C10H11BIN)] C1[X(C10H11BIN)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 271.82917 0 1 AuxInfo=1/0/N:18,3,14,16,2,4,12,13,1,5,23,24,6/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:24nC3C3C3C3C3NHHHHHC3C3C3HC3HCHHHHB4I/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13;s13;s14s16;s14;s16;s18;s18;s6s12s13;s23;/rC:1.541,1.1867,-.0011;2.908,1.1999,-.0013;3.6509,0,-.0003;2.9079,-1.2,.0011;1.541,-1.1866,.0013;.7951,0,.0002;4.7403,0,-.0005;.9664,2.1088,-.0021;3.4109,2.1689,-.0024;3.4108,-2.1689,.0022;.9664,-2.1088,.0027;-1.4854,1.3193,.0012;-1.4853,-1.3193,-.0009;-2.8306,1.2674,.0012;-1.0433,2.321,.0026;-2.8305,-1.2674,-.0011;-1.0432,-2.321,-.0021;-3.6224,0,-.0003;-3.4223,2.191,.0024;-3.4223,-2.191,-.0023;-4.3085,-.0008,.869;-4.3075,.0006,-.8705;-.6563,0,.0002;-.6256,-.0018,2.21; /usr/local/CompChem/Gaussian/g16/g16 Output=35_I_p.log chk=35_I_p.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 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 12 1 12 1 1 1 1 11 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 126.9004000 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 0 1 0 1 1 1 1 3 5 -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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 16 16 18 18 23 2 6 8 3 9 4 7 5 10 6 11 23 14 15 23 16 17 23 18 19 18 20 21 22 24 1.367 1.4016 1.0865 1.4113 1.0917 1.4113 1.0894 1.367 1.0917 1.4016 1.0865 1.4513 1.3461 1.0949 1.5582 1.3461 1.0949 1.5582 1.4945 1.0969 1.4945 1.0969 1.1075 1.1075 2.21 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 16 16 17 12 12 18 13 13 18 14 14 14 16 16 21 6 6 6 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 18 18 18 23 23 23 23 23 23 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 23 23 15 23 23 17 23 23 18 19 19 18 20 20 16 21 22 21 22 22 12 13 24 13 24 24 122.7107 121.3709 115.9184 121.2074 117.9863 120.8063 116.4717 121.7658 121.7625 121.2068 120.8048 117.9884 122.7119 121.3733 115.9148 115.6915 122.1538 122.1547 116.0225 119.9401 124.0374 116.0243 119.9356 124.0401 124.2032 120.4412 115.3556 124.2085 120.4413 115.3502 116.0053 109.1489 109.1494 109.1561 109.1401 103.5071 122.1492 122.1436 89.2036 115.7072 90.4238 90.425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 15 15 23 23 14 14 14 15 15 15 17 17 23 23 16 16 16 17 17 17 12 12 12 19 19 19 13 13 13 20 20 20 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 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 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 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 263 A 249 A 444 263 931.8148555022 24 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 39 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00266 0.00579 0.01151 0.01393 0.01574 0.01630 0.01793 0.01872 0.01926 0.02073 0.02120 0.02185 0.02252 0.02271 0.02297 0.02406 0.03315 0.04286 0.06411 0.06652 0.08940 0.10162 0.10644 0.11794 0.13812 0.14224 0.14977 0.15590 0.15980 0.15993 0.16005 0.16017 0.16106 0.16254 0.16959 0.20586 0.21607 0.21734 0.21947 0.22094 0.22697 0.26848 0.28001 0.28889 0.32136 0.32607 0.32912 0.32971 0.34024 0.34026 0.34244 0.34506 0.34619 0.34621 0.34882 0.35348 0.35707 0.42178 0.43210 0.47349 0.48349 0.51529 0.52391 0.57267 0.61954 -6.61191325e-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 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.62266 2.53324 2.06140 2.62888 2.06013 2.63317 2.06311 2.61753 2.06006 2.53794 2.06247 3.09279 2.53423 2.07558 2.99564 2.53189 2.07534 2.99873 2.83558 2.07397 2.83650 2.07375 2.09226 2.09201 4.38751 2.12718 2.13835 2.01761 2.07666 2.08422 2.12231 2.07237 2.10571 2.10510 2.07809 2.12167 2.08340 2.12599 2.13718 2.01980 2.08596 2.07896 2.11375 2.04925 2.11647 2.11607 2.05049 2.11602 2.11665 2.16977 2.10067 2.01232 2.17032 2.10107 2.01161 2.02017 1.89738 1.90997 1.90112 1.91115 1.81254 1.94020 1.88354 1.83221 1.97283 1.89516 1.93502 0.01253 -3.13193 -3.11878 0.01994 -0.01692 -3.05764 3.11506 0.07434 0.00143 -3.14155 -3.13723 0.00297 -0.01048 3.13867 3.13250 -0.00153 0.00641 -3.11199 3.14061 0.02221 0.00729 3.04594 3.12715 -0.11738 -0.32859 1.84408 -2.37441 2.91553 -1.19498 0.86971 -3.10266 0.00618 -0.01711 3.09173 2.15637 0.03503 -2.11974 -1.04341 3.11844 0.96367 3.12153 0.00122 -0.01380 -3.13411 -2.17276 -0.01979 2.11282 0.97533 3.12830 -1.02228 -0.01712 2.12833 -2.18611 -3.12745 -0.98200 0.98674 0.03355 -2.10994 2.20193 -3.12835 1.01135 -0.95997 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 0.00001 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 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00004 0.00005 -0.00001 -0.00000 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00003 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00041 -0.00040 -0.00041 -0.00040 -0.00040 -0.00041 0.00001 0.00000 0.00002 0.00001 0.00004 -0.00000 0.00002 0.00005 0.00001 0.00003 -0.00002 -0.00001 0.00004 0.00006 -0.00002 -0.00003 -0.00002 0.00005 0.00004 0.00004 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00003 -0.00003 -0.00003 -0.00004 -0.00005 -0.00004 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00002 -0.00000 0.00002 0.00000 0.00001 0.00000 0.00006 -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 0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00003 -0.00003 0.00006 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00000 0.00002 0.00002 -0.00001 -0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00000 -0.00001 -0.00005 -0.00001 0.00009 0.00000 0.00002 -0.00006 0.00006 0.00002 0.00001 -0.00003 -0.00004 -0.00001 0.00001 0.00004 -0.00006 -0.00000 -0.00002 0.00004 0.00004 0.00001 -0.00002 -0.00005 -0.00002 -0.00005 0.00001 -0.00003 0.00001 -0.00002 0.00005 0.00001 0.00001 -0.00002 -0.00004 0.00005 0.00002 -0.00000 -0.00001 0.00002 0.00002 0.00005 -0.00008 -0.00003 0.00002 -0.00004 -0.00000 0.00005 0.00002 0.00001 0.00002 0.00001 0.00008 0.00001 -0.00000 0.00008 0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00005 -0.00003 -0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00000 -0.00002 -0.00000 0.00003 -0.00000 -0.00000 0.00000 0.00008 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00003 0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00001 -0.00003 -0.00005 0.00008 0.00003 0.00003 -0.00006 -0.00002 -0.00002 0.00004 -0.00003 0.00001 0.00003 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00008 0.00004 0.00009 -0.00000 0.00004 -0.00008 0.00005 0.00001 0.00002 -0.00002 -0.00005 -0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00005 0.00002 -0.00000 -0.00002 -0.00005 -0.00002 -0.00004 0.00000 -0.00002 0.00003 -0.00001 0.00005 0.00001 -0.00040 -0.00042 -0.00045 -0.00036 -0.00038 -0.00041 -0.00000 0.00003 0.00004 0.00007 -0.00004 -0.00004 0.00004 0.00001 0.00001 0.00009 -0.00000 0.00000 0.00006 0.00007 0.00006 -0.00001 -0.00002 0.00013 0.00005 0.00004 0.00001 -0.00002 -0.00002 -0.00002 -0.00005 -0.00005 -0.00006 -0.00004 -0.00002 -0.00007 -0.00004 -0.00002 2.62264 2.53325 2.06141 2.62890 2.06013 2.63315 2.06311 2.61755 2.06006 2.53794 2.06247 3.09286 2.53423 2.07558 2.99565 2.53189 2.07534 2.99871 2.83558 2.07397 2.83649 2.07375 2.09227 2.09200 4.38748 2.12719 2.13832 2.01763 2.07667 2.08421 2.12231 2.07236 2.10571 2.10512 2.07809 2.12169 2.08338 2.12600 2.13715 2.01982 2.08593 2.07890 2.11383 2.04928 2.11651 2.11601 2.05048 2.11600 2.11669 2.16973 2.10068 2.01235 2.17035 2.10106 2.01160 2.02017 1.89738 1.91000 1.90109 1.91115 1.81253 1.94012 1.88359 1.83230 1.97283 1.89520 1.93493 0.01258 -3.13193 -3.11876 0.01992 -0.01696 -3.05765 3.11504 0.07435 0.00140 -3.14154 -3.13722 0.00302 -0.01047 3.13867 3.13248 -0.00157 0.00639 -3.11202 3.14061 0.02220 0.00732 3.04593 3.12720 -0.11737 -0.32899 1.84366 -2.37487 2.91517 -1.19537 0.86930 -3.10266 0.00620 -0.01707 3.09180 2.15633 0.03500 -2.11969 -1.04341 3.11845 0.96376 3.12153 0.00123 -0.01374 -3.13405 -2.17270 -0.01980 2.11280 0.97546 3.12835 -1.02223 -0.01711 2.12831 -2.18614 -3.12747 -0.98205 0.98669 0.03348 -2.10998 2.20191 -3.12841 1.01131 -0.95999 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.001018 0.000293 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.768212e-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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 16 16 18 18 23 2 6 8 3 9 4 7 5 10 6 11 23 14 15 23 16 17 23 18 19 18 20 21 22 24 1.3878 1.3405 1.0908 1.3911 1.0902 1.3934 1.0918 1.3851 1.0901 1.343 1.0914 1.6366 1.3411 1.0983 1.5852 1.3398 1.0982 1.5869 1.5005 1.0975 1.501 1.0974 1.1072 1.107 2.3218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 16 16 17 12 12 18 13 13 18 14 14 14 16 16 21 6 6 6 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 18 18 18 23 23 23 23 23 23 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 23 23 15 23 23 17 23 23 18 19 19 18 20 20 16 21 22 21 22 22 12 13 24 13 24 24 121.8783 122.5185 115.6007 118.9836 119.4167 121.5994 118.7381 120.6484 120.6134 119.0655 121.5629 119.3702 121.8101 122.4514 115.7263 119.5166 119.1155 121.1089 117.4135 121.2651 121.2416 117.4847 121.2391 121.2752 124.3185 120.3596 115.2977 124.3504 120.3825 115.2569 115.747 108.7121 109.4333 108.9259 109.5007 103.8506 111.1653 107.9191 104.9782 113.035 108.5844 110.8682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 15 15 23 23 14 14 14 15 15 15 17 17 23 23 16 16 16 17 17 17 12 12 12 19 19 19 13 13 13 20 20 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 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 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 23 23 23 23 23 23 14 14 14 14 23 23 23 23 23 23 16 16 16 16 23 23 23 23 23 23 18 18 18 18 18 18 18 18 18 18 18 3 9 3 9 5 23 5 23 4 7 4 7 5 10 5 10 6 11 6 11 1 23 1 23 12 13 24 12 13 24 18 19 18 19 6 13 24 6 13 24 18 20 18 20 6 12 24 6 12 24 16 21 22 16 21 22 14 21 22 14 21 0.7177 -179.4465 -178.6931 1.1427 -0.9692 -175.1898 178.4799 4.2593 0.0822 -179.9977 -179.7499 0.1702 -0.6007 179.8327 179.4792 -0.0875 0.3672 -178.3037 179.9435 1.2726 0.4174 174.5197 179.1724 -6.7253 -18.8269 105.658 -136.0438 167.0476 -68.4675 49.8306 -177.7693 0.354 -0.9801 177.1432 123.5507 2.0073 -121.452 -59.7832 178.6735 55.2141 178.8506 0.07 -0.7908 -179.5714 -124.4898 -1.134 121.0557 55.8824 179.2382 -58.5721 -0.9809 121.9445 -125.255 -179.1898 -56.2644 56.5361 1.922 -120.8907 126.1611 -179.2411 57.9462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0175781038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.82917 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3.413710 3.836304 3.345157 2.115746 4.323123 0.000000 2.112119 1.091669 2.182106 3.406151 3.841327 3.397995 2.543930 2.445172 0.000000 3.841329 3.406133 2.182128 1.091667 2.112113 3.397983 2.543896 4.926827 4.337745 0.000000 3.345146 3.836312 3.413751 2.143748 1.086521 2.115706 4.323136 4.217556 4.926835 2.445220 0.000000 3.029346 4.395011 5.303050 5.064392 3.929246 2.634601 6.363992 2.575830 4.969445 6.011704 4.214579 0.000000 3.929206 5.064346 5.302960 4.394867 3.029235 2.634534 6.363883 4.214628 6.011660 4.969307 2.575633 2.638616 0.000000 4.372337 5.738937 6.604228 6.246458 5.013292 3.840775 7.676244 3.889106 6.306197 7.124829 5.080859 1.346150 2.915635 0.000000 2.822335 4.107256 5.236675 5.292385 4.356854 2.960844 6.231988 2.020939 4.456798 6.324423 4.864288 1.094898 3.667029 2.074654 0.000000 5.013228 6.246399 6.604125 5.738782 4.372214 3.840683 7.676126 5.080885 7.124770 6.306049 3.888902 2.915537 1.346140 2.534865 4.008812 0.000000 4.356803 5.292312 5.236564 4.107087 2.822215 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0.000000 1.090845 2.178018 3.402765 3.822677 3.278840 2.061722 4.322789 0.000000 2.144958 1.090173 2.170961 3.398975 3.824570 3.359015 2.518935 2.509952 0.000000 3.822911 3.398370 2.172607 1.090139 2.141999 3.358344 2.520022 4.911005 4.324892 0.000000 3.279926 3.824966 3.403576 2.175349 1.091411 2.065767 4.322151 4.125465 4.913361 2.505684 0.000000 2.909708 4.285720 5.194674 5.035601 3.904806 2.658006 6.248945 2.364087 4.836194 6.001337 4.200607 0.000000 3.509743 4.674831 5.062829 4.436376 3.205140 2.606685 6.106418 3.611288 5.510198 5.143471 3.088465 2.645691 0.000000 3.830471 5.162640 6.162909 6.073159 4.961060 3.718400 7.192048 3.097489 5.580687 7.044522 5.228957 1.341059 2.919452 0.000000 3.075741 4.341926 5.320768 5.292726 4.280085 3.050910 6.324825 2.452915 4.778451 6.275027 4.657286 1.098348 3.668996 2.088330 0.000000 4.276106 5.465563 6.045432 5.597610 4.447125 3.676310 7.061594 4.083119 6.138808 6.351455 4.419162 2.918964 1.339819 2.541929 4.016499 0.000000 4.005204 4.971318 5.068938 4.231088 3.084515 2.957173 6.050567 4.348633 5.894336 4.739427 2.731973 3.668913 1.098224 4.017162 4.632184 2.087909 0.000000 4.511421 5.779761 6.639228 6.423640 5.294197 4.230735 7.657424 3.956370 6.262639 7.309140 5.429817 2.513771 2.513496 1.500525 3.485999 1.501011 3.486356 0.000000 4.535309 5.802016 6.922656 6.967242 5.916306 4.624100 7.912366 3.636749 6.059775 7.974561 6.240844 2.119134 4.013306 1.097500 2.401623 3.516775 5.109894 2.205341 0.000000 5.166186 6.248558 6.727956 6.231837 5.156489 4.558877 7.691972 5.033337 6.913246 6.887593 5.043873 4.012927 2.118163 3.516277 5.109353 1.097379 2.401843 2.205199 4.391073 0.000000 5.541897 6.843359 7.678956 7.380960 6.179970 5.164340 8.713980 4.973451 7.338336 8.226644 6.182590 3.221344 3.217776 2.131522 4.095211 2.134696 4.098523 1.107178 2.516499 2.529780 0.000000 4.795945 5.932839 6.875864 6.832255 5.847891 4.765292 7.823639 4.153904 6.265687 7.746199 6.116416 3.246812 3.251707 2.140672 4.133252 2.141956 4.133734 1.107043 2.529330 2.521087 1.743052 0.000000 2.571115 3.876530 4.404316 3.892528 2.598762 1.636633 5.495798 2.647561 4.714415 4.739154 2.698499 1.585225 1.586858 2.553044 2.350612 2.553130 2.352378 3.012077 3.561779 3.562623 3.771687 3.819920 0.000000 4.304656 5.397821 5.561748 4.690101 3.407917 3.167548 6.585256 4.562822 6.326656 5.210299 2.899045 3.201491 3.245551 4.232877 3.427383 4.271704 3.516910 4.771936 5.048994 5.115976 5.136270 5.780899 2.321771 0.000000 C10H11BIN 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 0 271.82917 AuxInfo=1/0/N:18,3,14,16,2,4,12,13,1,5,23,24,6/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:24nC3C3C3C3C3NHHHHHC3C3C3HC3HCHHHHB4I/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13;s13;s14s16;s14;s16;s18;s18;s6s12s13;s23;/rC:2.1214,-.9232,-.7886;3.4976,-.744,-.7988;4.056,.2345,.0173;3.2118,1.0002,.819;1.8465,.7722,.7686;1.3152,-.1713,-.0259;5.1353,.3987,.0307;1.625,-1.6866,-1.3892;4.1146,-1.3723,-1.4414;3.6002,1.7772,1.4777;1.1332,1.3571,1.3519;-.7161,-1.4081,-1.2131;-.5903,-1.2048,1.4218;-1.3157,-2.5952,-1.0406;-.5851,-1.0527,-2.244;-1.1787,-2.4065,1.4906;-.3339,-.7111,2.3687;-1.616,-3.205,.2971;-1.6509,-3.1785,-1.9078;-1.3906,-2.8659,2.4644;-2.7056,-3.3883,.3674;-1.1729,-4.2182,.3479;-.2837,-.5173,.0249;-1.3482,1.5397,-.136; 0.6036651 0.4487844 0.3016196 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= 262 262 262 262 262 MxSgAt= 24 MxSgA2= 24. 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= 263 263 263 263 263 MxSgAt= 24 MxSgA2= 24. 1 2.44910972e+00 -9.38118095e-01 2.20943179e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 6 6 6 7 1 1 1 1 1 6 6 6 1 6 1 6 1 1 1 1 5 53 -0.031408272 -0.032771585 -0.006017485 0.023169295 -0.009991340 0.001454750 -0.024424253 -0.000000546 0.000650274 0.023151821 0.010002577 0.001421348 -0.031361211 0.032704848 -0.006069194 0.109461160 0.000076811 -0.039085662 0.000336085 0.000002607 -0.000127349 -0.001770578 -0.000725766 -0.000084182 0.000071637 -0.000695967 0.000018920 0.000067680 0.000694141 0.000013344 -0.001754731 0.000728361 -0.000100838 -0.019205070 0.014561701 -0.037689039 -0.019213708 -0.014472724 -0.037758308 0.005001310 0.005642309 -0.010063097 0.000650073 0.000723665 0.001231562 0.004983352 -0.005645461 -0.010072730 0.000653392 -0.000733619 0.001239827 -0.005002995 0.000007857 -0.000667095 0.001267628 -0.000086310 0.002563411 0.001271588 0.000079248 0.002577002 0.000646758 -0.000006450 0.001635575 -0.001043904 0.000006851 0.000033446 -0.043468670 -0.000045344 0.037140775 0.007921613 -0.000055865 0.097754745 0.109461160 0.022619742 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -764.611699965408 -764.611700755519 -0.000000790111 -764.611700812865 -0.000000057346 -764.611700817230 -0.000000004365 -764.611700818849 -0.000000001619 -764.611700818940 -0.000000000090 -764.611700818954 -0.000000000015 -764.611700819 7 5.749852204813e+02 -3.492095897353e+03 1.262172397321e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572719102 LenY= 1572649492 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) PT12696.300S Tue Sep 3 18:34:17 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 C C C C C N H H H H H C C C H C H C H H H H B I 0.143940 -0.032880 0.048311 -0.032924 0.144053 -0.095284 0.056839 0.074688 0.055531 0.055540 0.074718 -0.024031 -0.023736 -0.107282 0.013451 -0.107377 0.013439 0.070347 0.011160 0.011151 0.041253 0.039522 -0.297896 -0.132531 -0.00000 -14.54022 -10.38938 -10.38795 -10.36946 -10.35708 -10.35629 -10.29124 -10.28870 -10.28498 -10.26016 -10.25902 -6.89408 -6.86049 -4.91195 -4.90379 -4.90338 -1.94623 -1.94387 -1.94345 -1.93648 -1.93648 -1.11544 -0.95478 -0.91103 -0.89464 -0.81478 -0.78203 -0.78098 -0.76485 -0.72563 -0.68444 -0.64220 -0.62800 -0.61668 -0.59734 -0.57133 -0.56533 -0.55798 -0.55460 -0.50327 -0.49767 -0.49341 -0.49078 -0.46882 -0.43732 -0.43237 -0.42785 -0.39158 -0.36110 -0.35457 -0.32844 -0.30642 -0.28454 -0.28313 -0.02106 0.00882 0.07912 0.09947 0.11444 0.14230 0.14977 0.16001 0.17183 0.17791 0.19075 0.19706 0.20787 0.20904 0.22289 0.23338 0.24310 0.26197 0.28087 0.28751 0.31284 0.31932 0.32714 0.33581 0.35112 0.35327 0.38459 0.39167 0.42039 0.43483 0.44224 0.45797 0.46068 0.47859 0.50321 0.50380 0.51134 0.51875 0.51990 0.52547 0.53191 0.54435 0.55594 0.56356 0.57466 0.58416 0.59046 0.59318 0.59863 0.60807 0.62658 0.64492 0.64969 0.65844 0.65922 0.67973 0.69426 0.69795 0.70160 0.71117 0.72839 0.73722 0.74256 0.74908 0.75495 0.76420 0.77230 0.77410 0.78152 0.78777 0.80307 0.80684 0.81138 0.81709 0.83990 0.84658 0.85577 0.86506 0.88612 0.89479 0.93124 0.94762 0.97346 0.98260 1.01375 1.03440 1.07065 1.08297 1.08666 1.09201 1.12034 1.16933 1.18868 1.23377 1.24752 1.26348 1.28290 1.29765 1.30361 1.32153 1.34498 1.35645 1.36929 1.37472 1.41029 1.41767 1.42989 1.49412 1.54649 1.63067 1.63961 1.66184 1.66976 1.68575 1.71585 1.72411 1.73925 1.75770 1.76969 1.78663 1.79783 1.80656 1.81325 1.83130 1.84069 1.86422 1.86809 1.87268 1.91818 1.94238 1.95060 1.96648 1.96989 1.97417 1.97714 1.98456 2.00085 2.01573 2.02561 2.03814 2.05891 2.08022 2.08928 2.13059 2.13756 2.17083 2.17714 2.20352 2.20778 2.22974 2.25815 2.26577 2.27344 2.29938 2.34206 2.34806 2.38667 2.42142 2.43199 2.44994 2.47689 2.48696 2.50857 2.53633 2.56988 2.60834 2.62655 2.66311 2.67772 2.72734 2.74321 2.75632 2.76071 2.77558 2.77884 2.83625 2.84206 2.94084 2.95044 2.97892 3.00286 3.02725 3.05723 3.06527 3.07854 3.16837 3.18519 3.27825 3.35693 3.45615 3.71647 18.89240 18.94997 19.21120 56.70821 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 C C C C C N H H H H H C C C H C H C H H H H B I 0.115719 -0.047658 0.060059 -0.052658 0.146519 -0.123180 0.058977 0.077138 0.057892 0.060756 0.090779 -0.055766 0.060127 -0.121898 0.023188 -0.124319 0.010904 0.065663 0.017829 0.015695 0.052602 0.038907 -0.147747 -0.279528 -0.00000 3.08729866e+00 -8.04588462e-01 7.64240957e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.8471 -2.0451 0.1943 8.1116 -79.5650 -96.3833 -95.8593 6.0161 -0.7883 5.1931 11.0375 -5.7807 -5.2568 6.0161 -0.7883 5.1931 38.8275 65.1338 -6.5696 -20.4405 23.8469 -6.1019 -14.0532 24.7208 -0.5696 14.7639 -1979.2601 -1626.2158 -519.8810 -71.2064 -9.5326 -67.3670 0.5326 7.5129 3.0172 -635.4668 -479.7903 -356.4634 41.6292 3.2492 -26.5982 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -764.6117008 7.724E-9 4.558E-6 8.4860201,-1.8278871,-6.658133,-1.3248519,-4.3182017,-2.3570109 C01 [X(C10H11B1I1N1)] 2.2131377 0.4202073 -2.260545 0.000006292 -0.000008238 -0.000003459 -0.000006772 0.000003581 0.000005106 0.000003148 -0.000015993 0.000001679 0.000012260 0.000006041 -0.000004736 -0.000002851 0.000002058 0.000003077 0.000000939 0.000005800 0.000000050 -0.000000082 -0.000002653 0.000002146 0.000000589 0.000001977 -0.000003752 0.000000071 -0.000003797 -0.000001706 -0.000003620 -0.000003255 0.000005203 0.000001031 -0.000001506 0.000001173 -0.000004211 -0.000000590 -0.000011750 0.000003310 -0.000003036 0.000008990 -0.000003346 0.000004773 -0.000000363 0.000003264 0.000001280 -0.000001690 -0.000002615 0.000007359 0.000002765 -0.000006116 0.000000093 0.000000108 0.000008586 0.000000194 -0.000001418 0.000003843 0.000002411 -0.000004163 -0.000000977 -0.000000879 0.000002094 -0.000000886 0.000001736 -0.000001640 -0.000000221 -0.000001781 -0.000002276 -0.000006114 0.000005307 0.000002499 -0.000005521 -0.000000883 0.000002064 271.82917 AuxInfo=1/0/N:18,3,14,16,2,4,12,13,1,5,23,24,6/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:24nC3C3C3C3C3NHHHHHC3C3C3HC3HCHHHHB4I/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13;s13;s14s16;s14;s16;s18;s18;s6s12s13;s23;/rC:1.1626,.9299,-.3011;2.4298,1.0017,-.8625;3.3417,-.0158,-.6009;2.9486,-1.074,.216;1.6706,-1.073,.7502;.7981,-.084,.4965;4.3458,.0133,-1.0283;.3963,1.6843,-.4845;2.6865,1.8493,-1.4982;3.6248,-1.8967,.449;1.3144,-1.8593,1.418;-1.4722,1.2399,.8939;-1.481,-1.3189,.2212;-2.6095,1.3735,.1959;-1.0911,2.1286,1.4147;-2.6075,-1.0812,-.464;-1.0874,-2.3441,.2096;-3.2917,.253,-.5325;-3.1232,2.3424,.1526;-3.1064,-1.8918,-1.0101;-4.3216,.149,-.1396;-3.4398,.5385,-1.5918;-.7484,-.1642,1.0263;-.5838,-.7024,3.2788; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 66 C1[X(C10H11BIN)] RwB97XD def2SVP Freq #P Geom=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 0 271.82917 AuxInfo=1/0/N:18,3,14,16,2,4,12,13,1,5,23,24,6/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:24nC3C3C3C3C3NHHHHHC3C3C3HC3HCHHHHB4I/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13;s13;s14s16;s14;s16;s18;s18;s6s12s13;s23;/rC:1.1626,.9299,-.3011;2.4298,1.0017,-.8625;3.3417,-.0158,-.6009;2.9486,-1.074,.216;1.6706,-1.073,.7502;.7981,-.084,.4965;4.3458,.0133,-1.0283;.3963,1.6843,-.4845;2.6865,1.8493,-1.4982;3.6248,-1.8967,.449;1.3144,-1.8593,1.418;-1.4722,1.2399,.8939;-1.481,-1.3189,.2212;-2.6095,1.3735,.1959;-1.0911,2.1286,1.4147;-2.6075,-1.0812,-.464;-1.0874,-2.3441,.2096;-3.2917,.253,-.5325;-3.1232,2.3424,.1526;-3.1064,-1.8918,-1.0101;-4.3216,.149,-.1396;-3.4398,.5385,-1.5918;-.7484,-.1642,1.0263;-.5838,-.7024,3.2788; 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 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 12 1 12 1 1 1 1 11 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 126.9004000 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 0 1 0 1 1 1 1 3 5 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "35_I_p.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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 16 16 18 18 23 2 6 8 3 9 4 7 5 10 6 11 23 14 15 23 16 17 23 18 19 18 20 21 22 24 1.3878 1.3405 1.0908 1.3911 1.0902 1.3934 1.0918 1.3851 1.0901 1.343 1.0914 1.6366 1.3411 1.0983 1.5852 1.3398 1.0982 1.5869 1.5005 1.0975 1.501 1.0974 1.1072 1.107 2.3218 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 16 16 17 12 12 18 13 13 18 14 14 14 16 16 21 6 6 6 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 18 18 18 23 23 23 23 23 23 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 23 23 15 23 23 17 23 23 18 19 19 18 20 20 16 21 22 21 22 22 12 13 24 13 24 24 121.8783 122.5185 115.6007 118.9836 119.4167 121.5994 118.7381 120.6484 120.6134 119.0655 121.5629 119.3702 121.8101 122.4514 115.7263 119.5166 119.1155 121.1089 117.4135 121.2651 121.2416 117.4847 121.2391 121.2752 124.3185 120.3596 115.2977 124.3504 120.3825 115.2569 115.747 108.7121 109.4333 108.9259 109.5007 103.8506 111.1653 107.9191 104.9782 113.035 108.5844 110.8682 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 15 15 23 23 14 14 14 15 15 15 17 17 23 23 16 16 16 17 17 17 12 12 12 19 19 19 13 13 13 20 20 20 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 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 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 23 23 23 23 23 23 14 14 14 14 23 23 23 23 23 23 16 16 16 16 23 23 23 23 23 23 18 18 18 18 18 18 18 18 18 18 18 18 3 9 3 9 5 23 5 23 4 7 4 7 5 10 5 10 6 11 6 11 1 23 1 23 12 13 24 12 13 24 18 19 18 19 6 13 24 6 13 24 18 20 18 20 6 12 24 6 12 24 16 21 22 16 21 22 14 21 22 14 21 22 0.7177 -179.4465 -178.6931 1.1427 -0.9692 -175.1898 178.4799 4.2593 0.0822 -179.9977 -179.7499 0.1702 -0.6007 179.8327 179.4792 -0.0875 0.3672 -178.3037 179.9435 1.2726 0.4174 174.5197 179.1724 -6.7253 -18.8269 105.658 -136.0438 167.0476 -68.4675 49.8306 -177.7693 0.354 -0.9801 177.1432 123.5507 2.0073 -121.452 -59.7832 178.6735 55.2141 178.8506 0.07 -0.7908 -179.5714 -124.4898 -1.134 121.0557 55.8824 179.2382 -58.5721 -0.9809 121.9445 -125.255 -179.1898 -56.2644 56.5361 1.922 -120.8907 126.1611 -179.2411 57.9462 -55.002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00153 0.00246 0.00610 0.01183 0.01279 0.01693 0.01727 0.01792 0.01832 0.01884 0.02084 0.02302 0.02469 0.02613 0.02759 0.03124 0.03144 0.03318 0.04400 0.04878 0.05541 0.06618 0.08240 0.09759 0.09984 0.10171 0.10857 0.10946 0.11460 0.11969 0.12058 0.12412 0.12787 0.12832 0.13292 0.14690 0.15312 0.16784 0.19633 0.20204 0.20544 0.22877 0.23378 0.24450 0.27031 0.29989 0.30591 0.31080 0.32411 0.33326 0.34853 0.34962 0.35080 0.35233 0.36704 0.36987 0.37038 0.37126 0.37248 0.44821 0.45977 0.51129 0.53355 0.56705 0.56945 0.63646 Angle between quadratic step and forces= 74.81 degrees. 1 2 0.00042042 0.00000008 0.00000005 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 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.62266 2.53324 2.06140 2.62888 2.06013 2.63317 2.06311 2.61753 2.06006 2.53794 2.06247 3.09279 2.53423 2.07558 2.99564 2.53189 2.07534 2.99873 2.83558 2.07397 2.83650 2.07375 2.09226 2.09201 4.38751 2.12718 2.13835 2.01761 2.07666 2.08422 2.12231 2.07237 2.10571 2.10510 2.07809 2.12167 2.08340 2.12599 2.13718 2.01980 2.08596 2.07896 2.11375 2.04925 2.11647 2.11607 2.05049 2.11602 2.11665 2.16977 2.10067 2.01232 2.17032 2.10107 2.01161 2.02017 1.89738 1.90997 1.90112 1.91115 1.81254 1.94020 1.88354 1.83221 1.97283 1.89516 1.93502 0.01253 -3.13193 -3.11878 0.01994 -0.01692 -3.05764 3.11506 0.07434 0.00143 -3.14155 -3.13723 0.00297 -0.01048 3.13867 3.13250 -0.00153 0.00641 -3.11199 3.14061 0.02221 0.00729 3.04594 3.12715 -0.11738 -0.32859 1.84408 -2.37441 2.91553 -1.19498 0.86971 -3.10266 0.00618 -0.01711 3.09173 2.15637 0.03503 -2.11974 -1.04341 3.11844 0.96367 3.12153 0.00122 -0.01380 -3.13411 -2.17276 -0.01979 2.11282 0.97533 3.12830 -1.02228 -0.01712 2.12833 -2.18611 -3.12745 -0.98200 0.98674 0.03355 -2.10994 2.20193 -3.12835 1.01135 -0.95997 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 0.00001 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 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00000 -0.00003 -0.00000 0.00003 0.00000 -0.00001 0.00000 0.00011 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00000 0.00003 0.00001 0.00004 -0.00004 0.00002 -0.00004 0.00002 -0.00004 -0.00009 0.00013 0.00003 0.00004 -0.00006 -0.00002 -0.00003 0.00006 -0.00004 0.00000 0.00004 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00011 0.00004 0.00013 -0.00000 0.00007 -0.00012 0.00003 -0.00000 0.00000 -0.00004 -0.00003 0.00002 -0.00000 0.00005 -0.00003 0.00001 0.00001 0.00005 0.00002 -0.00000 -0.00001 -0.00004 -0.00002 -0.00006 -0.00000 -0.00004 0.00003 -0.00004 0.00006 -0.00000 -0.00056 -0.00060 -0.00065 -0.00049 -0.00054 -0.00059 -0.00003 0.00001 0.00005 0.00009 -0.00006 -0.00004 0.00007 0.00002 0.00005 0.00015 0.00000 0.00001 0.00009 0.00009 0.00009 -0.00003 -0.00003 0.00017 0.00006 0.00006 0.00001 0.00000 -0.00000 -0.00003 -0.00004 -0.00004 -0.00008 -0.00008 -0.00005 -0.00008 -0.00008 -0.00005 -0.00002 0.00002 0.00001 0.00002 -0.00000 -0.00003 -0.00000 0.00003 0.00000 -0.00001 0.00000 0.00011 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00000 0.00003 0.00001 0.00004 -0.00004 0.00002 -0.00004 0.00002 -0.00004 -0.00009 0.00013 0.00003 0.00004 -0.00006 -0.00002 -0.00003 0.00006 -0.00004 0.00000 0.00004 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00011 0.00004 0.00013 -0.00000 0.00007 -0.00012 0.00003 -0.00000 0.00000 -0.00004 -0.00003 0.00002 -0.00000 0.00005 -0.00003 0.00001 0.00001 0.00005 0.00002 -0.00000 -0.00001 -0.00004 -0.00002 -0.00006 -0.00000 -0.00004 0.00003 -0.00004 0.00006 -0.00000 -0.00056 -0.00060 -0.00065 -0.00049 -0.00054 -0.00059 -0.00003 0.00001 0.00005 0.00009 -0.00006 -0.00004 0.00007 0.00002 0.00005 0.00015 0.00000 0.00001 0.00009 0.00009 0.00009 -0.00003 -0.00003 0.00017 0.00006 0.00006 0.00001 0.00000 -0.00000 -0.00003 -0.00004 -0.00004 -0.00008 -0.00008 -0.00005 -0.00008 -0.00008 -0.00005 2.62263 2.53326 2.06141 2.62890 2.06013 2.63314 2.06311 2.61756 2.06006 2.53793 2.06247 3.09290 2.53423 2.07558 2.99565 2.53190 2.07533 2.99872 2.83558 2.07397 2.83649 2.07375 2.09227 2.09201 4.38747 2.12720 2.13832 2.01762 2.07667 2.08420 2.12232 2.07235 2.10571 2.10513 2.07809 2.12171 2.08336 2.12600 2.13714 2.01983 2.08592 2.07886 2.11388 2.04928 2.11651 2.11600 2.05047 2.11599 2.11671 2.16972 2.10068 2.01236 2.17036 2.10105 2.01160 2.02017 1.89739 1.91000 1.90110 1.91113 1.81252 1.94009 1.88359 1.83234 1.97283 1.89522 1.93490 0.01256 -3.13194 -3.11878 0.01991 -0.01695 -3.05762 3.11506 0.07439 0.00141 -3.14154 -3.13722 0.00302 -0.01046 3.13867 3.13249 -0.00156 0.00638 -3.11205 3.14061 0.02217 0.00731 3.04591 3.12721 -0.11738 -0.32915 1.84348 -2.37506 2.91504 -1.19552 0.86912 -3.10269 0.00619 -0.01706 3.09182 2.15630 0.03500 -2.11967 -1.04339 3.11849 0.96382 3.12153 0.00123 -0.01372 -3.13402 -2.17267 -0.01982 2.11279 0.97550 3.12836 -1.02222 -0.01711 2.12833 -2.18612 -3.12748 -0.98204 0.98670 0.03347 -2.11002 2.20188 -3.12843 1.01127 -0.96002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.001449 0.000420 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.876683e-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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 16 16 18 18 23 2 6 8 3 9 4 7 5 10 6 11 23 14 15 23 16 17 23 18 19 18 20 21 22 24 1.3878 1.3405 1.0908 1.3911 1.0902 1.3934 1.0918 1.3851 1.0901 1.343 1.0914 1.6366 1.3411 1.0983 1.5852 1.3398 1.0982 1.5869 1.5005 1.0975 1.501 1.0974 1.1072 1.107 2.3218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 16 16 17 12 12 18 13 13 18 14 14 14 16 16 21 6 6 6 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 18 18 18 23 23 23 23 23 23 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 23 23 15 23 23 17 23 23 18 19 19 18 20 20 16 21 22 21 22 22 12 13 24 13 24 24 121.8783 122.5185 115.6007 118.9836 119.4167 121.5994 118.7381 120.6484 120.6134 119.0655 121.5629 119.3702 121.8101 122.4514 115.7263 119.5166 119.1155 121.1089 117.4135 121.2651 121.2416 117.4847 121.2391 121.2752 124.3185 120.3596 115.2977 124.3504 120.3825 115.2569 115.747 108.7121 109.4333 108.9259 109.5007 103.8506 111.1653 107.9191 104.9782 113.035 108.5844 110.8682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 15 15 23 23 14 14 14 15 15 15 17 17 23 23 16 16 16 17 17 17 12 12 12 19 19 19 13 13 13 20 20 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 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 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 23 23 23 23 23 23 14 14 14 14 23 23 23 23 23 23 16 16 16 16 23 23 23 23 23 23 18 18 18 18 18 18 18 18 18 18 18 3 9 3 9 5 23 5 23 4 7 4 7 5 10 5 10 6 11 6 11 1 23 1 23 12 13 24 12 13 24 18 19 18 19 6 13 24 6 13 24 18 20 18 20 6 12 24 6 12 24 16 21 22 16 21 22 14 21 22 14 21 0.7177 -179.4465 -178.6931 1.1427 -0.9692 -175.1898 178.4799 4.2593 0.0822 -179.9977 -179.7499 0.1702 -0.6007 179.8327 179.4792 -0.0875 0.3672 -178.3037 179.9435 1.2726 0.4174 174.5197 179.1724 -6.7253 -18.8269 105.658 -136.0438 167.0476 -68.4675 49.8306 -177.7693 0.354 -0.9801 177.1432 123.5507 2.0073 -121.452 -59.7832 178.6735 55.2141 178.8506 0.07 -0.7908 -179.5714 -124.4898 -1.134 121.0557 55.8824 179.2382 -58.5721 -0.9809 121.9445 -125.255 -179.1898 -56.2644 56.5361 1.922 -120.8907 126.1611 -179.2411 57.9462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 263 A 249 A 249 444 263 54 54 890.3441400389 24 24 24 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 -0.0175613073 0.000000 1.387850 0.000000 2.394261 1.391144 0.000000 2.733614 2.396022 1.393416 0.000000 2.318344 2.735243 2.394891 1.385136 0.000000 1.340533 2.385002 2.771053 2.383991 1.343019 0.000000 3.391454 2.162328 1.091752 2.164005 3.391175 3.862795 0.000000 1.090845 2.178018 3.402765 3.822677 3.278840 2.061722 4.322789 0.000000 2.144958 1.090173 2.170961 3.398975 3.824570 3.359015 2.518935 2.509952 0.000000 3.822911 3.398370 2.172607 1.090139 2.141999 3.358344 2.520022 4.911005 4.324892 0.000000 3.279926 3.824966 3.403576 2.175349 1.091411 2.065767 4.322151 4.125465 4.913361 2.505684 0.000000 2.909708 4.285720 5.194674 5.035601 3.904806 2.658006 6.248945 2.364087 4.836194 6.001337 4.200607 0.000000 3.509743 4.674831 5.062829 4.436376 3.205140 2.606685 6.106418 3.611288 5.510198 5.143471 3.088465 2.645691 0.000000 3.830471 5.162640 6.162909 6.073159 4.961060 3.718400 7.192048 3.097489 5.580687 7.044522 5.228957 1.341059 2.919452 0.000000 3.075741 4.341926 5.320768 5.292726 4.280085 3.050910 6.324825 2.452915 4.778451 6.275027 4.657286 1.098348 3.668996 2.088330 0.000000 4.276106 5.465563 6.045432 5.597610 4.447125 3.676310 7.061594 4.083119 6.138808 6.351455 4.419162 2.918964 1.339819 2.541929 4.016499 0.000000 4.005204 4.971318 5.068938 4.231088 3.084515 2.957173 6.050567 4.348633 5.894336 4.739427 2.731973 3.668913 1.098224 4.017162 4.632184 2.087909 0.000000 4.511421 5.779761 6.639228 6.423640 5.294197 4.230735 7.657424 3.956370 6.262639 7.309140 5.429817 2.513771 2.513496 1.500525 3.485999 1.501011 3.486356 0.000000 4.535309 5.802016 6.922656 6.967242 5.916306 4.624100 7.912366 3.636749 6.059775 7.974561 6.240844 2.119134 4.013306 1.097500 2.401623 3.516775 5.109894 2.205341 0.000000 5.166186 6.248558 6.727956 6.231837 5.156489 4.558877 7.691972 5.033337 6.913246 6.887593 5.043873 4.012927 2.118163 3.516277 5.109353 1.097379 2.401843 2.205199 4.391073 0.000000 5.541897 6.843359 7.678956 7.380960 6.179970 5.164340 8.713980 4.973451 7.338336 8.226644 6.182590 3.221344 3.217776 2.131522 4.095211 2.134696 4.098523 1.107178 2.516499 2.529780 0.000000 4.795945 5.932839 6.875864 6.832255 5.847891 4.765292 7.823639 4.153904 6.265687 7.746199 6.116416 3.246812 3.251707 2.140672 4.133252 2.141956 4.133734 1.107043 2.529330 2.521087 1.743052 0.000000 2.571115 3.876530 4.404316 3.892528 2.598762 1.636633 5.495798 2.647561 4.714415 4.739154 2.698499 1.585225 1.586858 2.553044 2.350612 2.553130 2.352378 3.012077 3.561779 3.562623 3.771687 3.819920 0.000000 4.304656 5.397821 5.561748 4.690101 3.407917 3.167548 6.585256 4.562822 6.326656 5.210299 2.899045 3.201491 3.245551 4.232877 3.427383 4.271704 3.516910 4.771936 5.048994 5.115976 5.136270 5.780899 2.321771 0.000000 C10H11BIN 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 0 271.82917 AuxInfo=1/0/N:18,3,14,16,2,4,12,13,1,5,23,24,6/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:24nC3C3C3C3C3NHHHHHC3C3C3HC3HCHHHHB4I/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13;s13;s14s16;s14;s16;s18;s18;s6s12s13;s23;/rC:2.1214,-.9232,-.7886;3.4976,-.744,-.7988;4.056,.2345,.0173;3.2118,1.0002,.819;1.8465,.7722,.7686;1.3152,-.1713,-.0259;5.1353,.3987,.0307;1.625,-1.6866,-1.3892;4.1146,-1.3723,-1.4414;3.6002,1.7772,1.4777;1.1332,1.3571,1.3519;-.7161,-1.4081,-1.2131;-.5903,-1.2048,1.4218;-1.3157,-2.5952,-1.0406;-.5851,-1.0527,-2.244;-1.1787,-2.4065,1.4906;-.3339,-.7111,2.3687;-1.616,-3.205,.2971;-1.6509,-3.1785,-1.9078;-1.3906,-2.8659,2.4644;-2.7056,-3.3883,.3674;-1.1729,-4.2182,.3479;-.2837,-.5173,.0249;-1.3482,1.5397,-.136; 0.6036651 0.4487844 0.3016196 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= 263 263 263 263 263 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -764.611700818951 -764.611700819 1 5.749852212997e+02 -3.492095898299e+03 1.262172397449e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572719102 LenY= 1572649492 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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. 7188 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=989715686. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31125 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.40D-14 1.33D-09 XBig12= 9.42D+01 3.78D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.40D-14 1.33D-09 XBig12= 8.24D+00 3.35D-01. 72 vectors produced by pass 2 Test12= 1.40D-14 1.33D-09 XBig12= 2.50D-01 8.48D-02. 72 vectors produced by pass 3 Test12= 1.40D-14 1.33D-09 XBig12= 3.48D-03 7.74D-03. 72 vectors produced by pass 4 Test12= 1.40D-14 1.33D-09 XBig12= 2.73D-05 5.19D-04. 72 vectors produced by pass 5 Test12= 1.40D-14 1.33D-09 XBig12= 1.69D-07 3.98D-05. 71 vectors produced by pass 6 Test12= 1.40D-14 1.33D-09 XBig12= 9.81D-10 2.83D-06. 22 vectors produced by pass 7 Test12= 1.40D-14 1.33D-09 XBig12= 4.75D-12 2.18D-07. 3 vectors produced by pass 8 Test12= 1.40D-14 1.33D-09 XBig12= 2.29D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 528 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.164 16.065 171.399 -2.246 10.798 114.530 174.194 11.229 195.367 -2.891 16.869 138.542 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT1607.600S Tue Sep 3 18:36:36 2024 -14.54022 -10.38938 -10.38795 -10.36946 -10.35708 -10.35629 -10.29124 -10.28870 -10.28498 -10.26016 -10.25902 -6.89408 -6.86049 -4.91195 -4.90379 -4.90338 -1.94623 -1.94387 -1.94345 -1.93648 -1.93648 -1.11544 -0.95478 -0.91103 -0.89464 -0.81478 -0.78203 -0.78098 -0.76485 -0.72563 -0.68444 -0.64220 -0.62800 -0.61668 -0.59734 -0.57133 -0.56533 -0.55798 -0.55460 -0.50327 -0.49767 -0.49341 -0.49078 -0.46882 -0.43732 -0.43237 -0.42785 -0.39158 -0.36110 -0.35457 -0.32844 -0.30642 -0.28454 -0.28313 -0.02106 0.00882 0.07912 0.09947 0.11444 0.14230 0.14977 0.16001 0.17183 0.17791 0.19075 0.19706 0.20787 0.20904 0.22289 0.23338 0.24310 0.26197 0.28087 0.28751 0.31284 0.31932 0.32714 0.33581 0.35112 0.35327 0.38459 0.39167 0.42039 0.43483 0.44224 0.45797 0.46068 0.47859 0.50321 0.50380 0.51134 0.51875 0.51990 0.52547 0.53191 0.54435 0.55594 0.56356 0.57466 0.58416 0.59046 0.59318 0.59863 0.60807 0.62658 0.64492 0.64969 0.65844 0.65922 0.67973 0.69426 0.69795 0.70160 0.71117 0.72839 0.73722 0.74256 0.74908 0.75495 0.76420 0.77230 0.77410 0.78152 0.78777 0.80307 0.80684 0.81138 0.81709 0.83990 0.84658 0.85577 0.86506 0.88612 0.89479 0.93124 0.94762 0.97346 0.98260 1.01375 1.03440 1.07065 1.08297 1.08666 1.09201 1.12034 1.16933 1.18868 1.23377 1.24752 1.26348 1.28290 1.29765 1.30361 1.32153 1.34498 1.35645 1.36929 1.37472 1.41029 1.41767 1.42989 1.49412 1.54649 1.63067 1.63961 1.66184 1.66976 1.68575 1.71585 1.72411 1.73925 1.75770 1.76969 1.78663 1.79783 1.80656 1.81325 1.83130 1.84069 1.86422 1.86809 1.87268 1.91818 1.94238 1.95060 1.96648 1.96989 1.97417 1.97714 1.98456 2.00085 2.01573 2.02561 2.03814 2.05891 2.08022 2.08928 2.13059 2.13756 2.17083 2.17714 2.20352 2.20778 2.22974 2.25815 2.26577 2.27344 2.29938 2.34206 2.34806 2.38667 2.42142 2.43199 2.44994 2.47689 2.48696 2.50857 2.53633 2.56988 2.60834 2.62655 2.66311 2.67772 2.72734 2.74321 2.75632 2.76071 2.77558 2.77884 2.83625 2.84206 2.94084 2.95044 2.97892 3.00286 3.02725 3.05723 3.06527 3.07854 3.16837 3.18519 3.27825 3.35693 3.45615 3.71647 18.89240 18.94997 19.21120 56.70821 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 C C C C C N H H H H H C C C H C H C H H H H B I 0.115719 -0.047659 0.060060 -0.052658 0.146518 -0.123180 0.058977 0.077138 0.057892 0.060756 0.090779 -0.055766 0.060128 -0.121898 0.023188 -0.124319 0.010904 0.065663 0.017829 0.015695 0.052602 0.038907 -0.147747 -0.279528 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 12 13 14 16 18 23 24 C C C C C N C C C C C B I 0.192857 0.010233 0.119036 0.008098 0.237298 -0.123180 -0.032578 0.071032 -0.104069 -0.108624 0.157172 -0.147747 -0.279528 0.00000 3.08729999e+00 -8.04586947e-01 7.64250047e-02 1.66164451e+02 1.60654154e+01 1.71399468e+02 -2.24572278e+00 1.07975974e+01 1.14530367e+02 -6.1119 -1.1597 -0.0005 -0.0004 -0.0003 6.5706 31.1175 51.4043 83.2930 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.0449 51.4022 83.2919 132.2294 152.7962 193.6807 217.6948 251.3125 323.8771 371.0877 411.9107 416.1585 494.7039 533.5245 555.4385 568.0923 668.5355 681.7192 713.2910 740.5087 767.8342 804.2853 854.2075 881.4943 900.7983 918.7399 960.7520 993.0527 1005.2619 1033.9603 1036.0380 1049.4088 1051.5043 1062.8780 1079.3444 1107.4482 1116.0553 1139.5301 1174.4799 1180.8821 1206.3135 1210.2157 1244.4486 1340.0289 1375.5961 1377.6409 1411.1393 1415.7128 1430.1931 1508.7544 1534.3248 1671.9529 1705.1352 1716.8107 1740.6694 3019.0280 3049.9905 3133.5761 3134.3992 3158.4725 3160.9817 3225.0167 3238.3083 3241.5947 3249.2504 3252.6441 4.1966 3.8273 4.8847 3.7640 4.7494 4.5576 3.4568 4.3362 4.4777 3.0698 2.7335 3.4567 3.8107 6.5805 6.1896 1.7956 6.2986 4.0537 1.6698 1.2405 2.2972 1.9857 5.1524 2.4733 1.2537 6.2340 1.7500 1.7538 1.4819 1.3799 1.2859 1.3320 1.3232 5.1840 3.7396 1.8304 1.9725 1.6539 1.0967 1.2075 1.0926 1.1125 1.1909 4.9482 1.4162 1.3534 1.4123 2.4407 1.1724 2.4881 2.2279 6.5817 8.1197 5.8037 7.2128 1.0637 1.0991 1.0846 1.0847 1.0969 1.0976 1.0904 1.0920 1.0952 1.0981 1.1022 0.0024 0.0060 0.0200 0.0388 0.0653 0.1007 0.0965 0.1614 0.2767 0.2491 0.2733 0.3527 0.5495 1.1036 1.1251 0.3414 1.6586 1.1100 0.5006 0.4008 0.7980 0.7568 2.2150 1.1323 0.5994 3.1003 0.9517 1.0190 0.8823 0.8692 0.8132 0.8643 0.8620 3.4505 2.5668 1.3227 1.4476 1.2653 0.8913 0.9921 0.9367 0.9600 1.0866 5.2351 1.5789 1.5134 1.6570 2.8822 1.4130 3.3369 3.0902 10.8401 13.9094 10.0785 12.8762 5.7124 6.0238 6.2750 6.2789 6.4471 6.4617 6.6818 6.7467 6.7806 6.8307 6.8704 0.0419 1.0693 0.3133 0.6234 0.3906 3.4478 4.6585 1.5058 3.4442 9.1056 0.4371 0.5436 0.7331 0.8166 11.3693 8.6633 0.3543 1.5550 31.3730 15.5453 243.8082 39.6551 65.2803 4.4562 0.6491 44.4870 18.9090 6.0527 0.4070 1.3079 1.0485 2.2716 0.9655 1.5090 7.7958 11.8264 62.5517 6.8455 3.4471 2.3139 2.2320 0.0350 32.3820 1.8712 3.1227 1.0575 17.5534 8.6834 4.7706 47.8649 15.5890 7.0982 0.0440 35.8264 50.5233 34.4355 11.3999 11.2590 16.9481 59.8322 8.3170 2.6278 3.5713 6.2317 1.2683 7.9302 -0.03 0.15 -0.15 -0.04 0.22 -0.18 -0.05 0.09 -0.02 -0.05 -0.10 0.16 -0.04 -0.15 0.17 -0.03 -0.03 0.02 -0.05 0.13 -0.04 -0.02 0.23 -0.27 -0.03 0.37 -0.32 -0.05 -0.20 0.29 -0.04 -0.28 0.30 -0.03 -0.05 0.04 -0.04 -0.00 0.03 -0.03 -0.05 0.06 -0.05 -0.07 0.03 -0.05 0.00 0.06 -0.06 0.02 0.03 -0.03 -0.03 0.07 -0.04 -0.06 0.07 -0.06 0.03 0.06 -0.03 -0.04 0.07 -0.01 -0.02 0.09 -0.02 -0.04 0.02 0.04 -0.00 -0.03 -0.07 -0.01 -0.03 -0.06 -0.08 0.00 -0.03 -0.14 0.05 -0.01 -0.12 0.05 -0.02 -0.05 0.01 -0.05 0.00 -0.02 -0.02 -0.20 0.08 -0.10 0.03 -0.06 -0.08 -0.09 -0.00 0.01 -0.16 0.08 -0.01 -0.03 0.02 -0.07 0.02 -0.00 -0.03 0.04 -0.00 0.10 -0.06 0.01 -0.18 0.06 -0.00 0.15 -0.05 0.01 -0.12 0.09 -0.01 0.29 -0.14 0.02 0.12 -0.09 0.02 0.20 -0.06 0.02 0.33 -0.39 0.06 0.53 -0.04 -0.00 -0.06 0.04 -0.01 -0.02 0.06 -0.01 -0.06 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1-A -764.6117008 3.417E-9 4.563E-6 0.1924196 0.2040992 -764.4076016 -764.4066574 -764.459519 8.4860199,-1.8278852,-6.6581347,-1.3248525,-4.3182088,-2.3570088 C01 [X(C10H11B1I1N1)] 2.2131396 0.4202061 -2.2605447 0.2270431 -0.171077 0.0452798 0.1793601 0.0506946 -0.0854915 -0.1811724 0.0605993 0.0958957 -0.338894 0.2320378 -0.0342411 0.1235862 -0.0562235 -0.0502141 0.0221759 -0.1247116 -0.0252334 0.1594018 -0.0442195 -0.0534415 -0.0616634 0.155872 -0.0851529 -0.0463469 -0.1017517 0.0471677 -0.1114508 -0.2621457 0.1594779 -0.1162215 -0.0697025 0.0413549 0.0967266 0.086946 -0.1914112 0.1978659 0.1892599 -0.1629576 -0.1137334 0.0327987 0.0439719 0.017653 -0.1020311 0.1040427 -0.6866664 0.0404602 0.1074228 -0.0108592 -0.1744433 0.0792167 0.2302225 0.0734664 -0.4131099 -0.0023938 0.0002282 0.0468661 -0.0007887 0.1027071 0.009899 0.0450585 0.0075705 0.0898921 0.18348 0.0274825 -0.0402551 0.0152999 0.0887796 0.0004178 -0.049865 0.0051547 0.0888396 0.0771772 -0.0023556 0.0231434 -0.0118314 0.0413888 0.0588402 0.0238671 0.0565323 0.0835074 0.0580407 0.0407242 0.0023907 0.0494598 0.0479992 0.0266075 0.0051099 0.0360441 0.1011743 0.1480744 -0.0347333 -0.0318539 -0.0242725 0.1034189 0.0144997 -0.0549022 0.0329317 0.1352298 -0.5022243 0.0768673 0.0157497 0.1317647 -0.2036636 0.0997842 0.0590183 0.1275515 -0.3672462 -0.4807011 -0.0631762 -0.0109251 -0.0863797 -0.114324 0.0177171 0.0158644 -0.0253606 -0.474282 0.197111 -0.0667096 0.2003915 0.0764204 0.1093835 0.1905018 0.2473312 0.0647099 -0.0772482 0.0541051 -0.0445962 -0.0441048 -0.0595788 -0.0705242 -0.0710303 -0.0859616 -0.0622748 0.0478605 0.1466651 -0.0391413 0.2106588 -0.2180425 0.1523369 -0.0370605 0.1369488 0.0778429 -0.1149547 0.0303674 0.0727397 -0.030203 0.090691 -0.1092094 -0.02587 -0.0368803 -0.0170376 0.0834804 -0.0814411 0.0369843 -0.1676769 0.0319593 -0.0491904 -0.0512291 -0.1311859 -0.0462003 0.104388 -0.0056203 0.0926695 -0.0723954 0.1029885 -0.1155338 -0.0092351 -0.0411173 -0.0297938 0.1084003 -0.0027175 -0.0436963 -0.1117311 -0.0590637 -0.0742922 -0.1031885 -0.1095242 -0.0813545 0.0636983 -0.1298494 0.0004417 0.0074596 -0.0181897 0.0244373 -0.0136731 0.0773106 -0.0137156 0.0683052 0.0658281 0.0044616 -0.0248084 0.0252629 0.0046651 0.0406897 -0.107449 0.0406272 -0.1341124 1.2411125 -0.062035 0.0407733 -0.1027665 0.4672211 -0.2139367 -0.0555002 -0.1989562 1.501851 -0.4443137 0.0195288 -0.0750198 0.0565982 -0.3445959 0.1225814 -0.0773819 0.1332113 -0.9261352 180.6945605|-11.4276288|125.3709018|5.7922044|-20.5423958|146.0288241 0.000006294 -0.000008196 -0.000003482 -0.000006813 0.000003542 0.000005146 0.000003201 -0.000016076 0.000001710 0.000012348 0.000006082 -0.000004804 -0.000002854 0.000002065 0.000003069 0.000000923 0.000005820 0.000000064 -0.000000135 -0.000002653 0.000002169 0.000000605 0.000001969 -0.000003750 0.000000076 -0.000003770 -0.000001727 -0.000003646 -0.000003231 0.000005197 0.000001020 -0.000001518 0.000001185 -0.000004123 -0.000000600 -0.000011691 0.000003335 -0.000003046 0.000008989 -0.000003378 0.000004772 -0.000000379 0.000003266 0.000001297 -0.000001689 -0.000002496 0.000007316 0.000002839 -0.000006147 0.000000158 0.000000107 0.000008531 0.000000191 -0.000001441 0.000003818 0.000002454 -0.000004164 -0.000001006 -0.000000898 0.000002082 -0.000000916 0.000001739 -0.000001634 -0.000000220 -0.000001763 -0.000002312 -0.000006164 0.000005222 0.000002458 -0.000005519 -0.000000876 0.000002058 271.82917 AuxInfo=1/0/N:18,3,14,16,2,4,12,13,1,5,23,24,6/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:24nC3C3C3C3C3NHHHHHC3C3C3HC3HCHHHHB4I/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13;s13;s14s16;s14;s16;s18;s18;s6s12s13;s23;/rC:1.1626,.9299,-.3011;2.4298,1.0017,-.8625;3.3417,-.0158,-.6009;2.9486,-1.074,.216;1.6706,-1.073,.7502;.7981,-.084,.4965;4.3458,.0133,-1.0283;.3963,1.6843,-.4845;2.6865,1.8493,-1.4982;3.6248,-1.8967,.449;1.3144,-1.8593,1.418;-1.4722,1.2399,.8939;-1.481,-1.3189,.2212;-2.6095,1.3735,.1959;-1.0911,2.1286,1.4147;-2.6075,-1.0812,-.464;-1.0874,-2.3441,.2096;-3.2917,.253,-.5325;-3.1232,2.3424,.1526;-3.1064,-1.8918,-1.0101;-4.3216,.149,-.1396;-3.4398,.5385,-1.5918;-.7484,-.1642,1.0263;-.5838,-.7024,3.2788; Gaussian 16 3-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 66 C1[X(C10H11BIN)] RwB97XD 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 0 271.82917 AuxInfo=1/0/N:18,3,14,16,2,4,12,13,1,5,23,24,6/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:24nC3C3C3C3C3NHHHHHC3C3C3HC3HCHHHHB4I/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13;s13;s14s16;s14;s16;s18;s18;s6s12s13;s23;/rC:1.1626,.9299,-.3011;2.4298,1.0017,-.8625;3.3417,-.0158,-.6009;2.9486,-1.074,.216;1.6706,-1.073,.7502;.7981,-.084,.4965;4.3458,.0133,-1.0283;.3963,1.6843,-.4845;2.6865,1.8493,-1.4982;3.6248,-1.8967,.449;1.3144,-1.8593,1.418;-1.4722,1.2399,.8939;-1.481,-1.3189,.2212;-2.6095,1.3735,.1959;-1.0911,2.1286,1.4147;-2.6075,-1.0812,-.464;-1.0874,-2.3441,.2096;-3.2917,.253,-.5325;-3.1232,2.3424,.1526;-3.1064,-1.8918,-1.0101;-4.3216,.149,-.1396;-3.4398,.5385,-1.5918;-.7484,-.1642,1.0263;-.5838,-.7024,3.2788; chk=35_I_p.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 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 12 1 12 1 1 1 1 11 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 126.9004000 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 0 1 0 1 1 1 1 3 5 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "35_I_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 656 A 576 A 576 908 656 54 54 890.3441400389 24 24 24 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 -0.0175613073 0.000000 1.387850 0.000000 2.394261 1.391144 0.000000 2.733614 2.396022 1.393416 0.000000 2.318344 2.735243 2.394891 1.385136 0.000000 1.340533 2.385002 2.771053 2.383991 1.343019 0.000000 3.391454 2.162328 1.091752 2.164005 3.391175 3.862795 0.000000 1.090845 2.178018 3.402765 3.822677 3.278840 2.061722 4.322789 0.000000 2.144958 1.090173 2.170961 3.398975 3.824570 3.359015 2.518935 2.509952 0.000000 3.822911 3.398370 2.172607 1.090139 2.141999 3.358344 2.520022 4.911005 4.324892 0.000000 3.279926 3.824966 3.403576 2.175349 1.091411 2.065767 4.322151 4.125465 4.913361 2.505684 0.000000 2.909708 4.285720 5.194674 5.035601 3.904806 2.658006 6.248945 2.364087 4.836194 6.001337 4.200607 0.000000 3.509743 4.674831 5.062829 4.436376 3.205140 2.606685 6.106418 3.611288 5.510198 5.143471 3.088465 2.645691 0.000000 3.830471 5.162640 6.162909 6.073159 4.961060 3.718400 7.192048 3.097489 5.580687 7.044522 5.228957 1.341059 2.919452 0.000000 3.075741 4.341926 5.320768 5.292726 4.280085 3.050910 6.324825 2.452915 4.778451 6.275027 4.657286 1.098348 3.668996 2.088330 0.000000 4.276106 5.465563 6.045432 5.597610 4.447125 3.676310 7.061594 4.083119 6.138808 6.351455 4.419162 2.918964 1.339819 2.541929 4.016499 0.000000 4.005204 4.971318 5.068938 4.231088 3.084515 2.957173 6.050567 4.348633 5.894336 4.739427 2.731973 3.668913 1.098224 4.017162 4.632184 2.087909 0.000000 4.511421 5.779761 6.639228 6.423640 5.294197 4.230735 7.657424 3.956370 6.262639 7.309140 5.429817 2.513771 2.513496 1.500525 3.485999 1.501011 3.486356 0.000000 4.535309 5.802016 6.922656 6.967242 5.916306 4.624100 7.912366 3.636749 6.059775 7.974561 6.240844 2.119134 4.013306 1.097500 2.401623 3.516775 5.109894 2.205341 0.000000 5.166186 6.248558 6.727956 6.231837 5.156489 4.558877 7.691972 5.033337 6.913246 6.887593 5.043873 4.012927 2.118163 3.516277 5.109353 1.097379 2.401843 2.205199 4.391073 0.000000 5.541897 6.843359 7.678956 7.380960 6.179970 5.164340 8.713980 4.973451 7.338336 8.226644 6.182590 3.221344 3.217776 2.131522 4.095211 2.134696 4.098523 1.107178 2.516499 2.529780 0.000000 4.795945 5.932839 6.875864 6.832255 5.847891 4.765292 7.823639 4.153904 6.265687 7.746199 6.116416 3.246812 3.251707 2.140672 4.133252 2.141956 4.133734 1.107043 2.529330 2.521087 1.743052 0.000000 2.571115 3.876530 4.404316 3.892528 2.598762 1.636633 5.495798 2.647561 4.714415 4.739154 2.698499 1.585225 1.586858 2.553044 2.350612 2.553130 2.352378 3.012077 3.561779 3.562623 3.771687 3.819920 0.000000 4.304656 5.397821 5.561748 4.690101 3.407917 3.167548 6.585256 4.562822 6.326656 5.210299 2.899045 3.201491 3.245551 4.232877 3.427383 4.271704 3.516910 4.771936 5.048994 5.115976 5.136270 5.780899 2.321771 0.000000 C10H11BIN 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 0 271.82917 AuxInfo=1/0/N:18,3,14,16,2,4,12,13,1,5,23,24,6/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:24nC3C3C3C3C3NHHHHHC3C3C3HC3HCHHHHB4I/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13;s13;s14s16;s14;s16;s18;s18;s6s12s13;s23;/rC:2.1214,-.9232,-.7886;3.4976,-.744,-.7988;4.056,.2345,.0173;3.2118,1.0002,.819;1.8465,.7722,.7686;1.3152,-.1713,-.0259;5.1353,.3987,.0307;1.625,-1.6866,-1.3892;4.1146,-1.3723,-1.4414;3.6002,1.7772,1.4777;1.1332,1.3571,1.3519;-.7161,-1.4081,-1.2131;-.5903,-1.2048,1.4218;-1.3157,-2.5952,-1.0406;-.5851,-1.0527,-2.244;-1.1787,-2.4065,1.4906;-.3339,-.7111,2.3687;-1.616,-3.205,.2971;-1.6509,-3.1785,-1.9078;-1.3906,-2.8659,2.4644;-2.7056,-3.3883,.3674;-1.1729,-4.2182,.3479;-.2837,-.5173,.0249;-1.3482,1.5397,-.136; 0.6036651 0.4487844 0.3016196 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= 651 651 651 651 651 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -764.879985944779 -764.995767484229 -0.115781539450 -765.115566484650 -0.119799000421 -765.115735096583 -0.000168611934 -765.115776204154 -0.000041107570 -765.115788954687 -0.000012750534 -765.115789453288 -0.000000498600 -765.115789531734 -0.000000078446 -765.115789541096 -0.000000009361 -765.115789542133 -0.000000001037 -765.115789542282 -0.000000000149 -765.115789542297 -0.000000000014 -765.115789542 12 5.781330810752e+02 -3.496218741891e+03 1.262643292542e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571989268 LenY= 1571558276 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. PT2591.700S Tue Sep 3 18:40:20 2024 -14.52891 -10.37486 -10.37367 -10.35546 -10.34302 -10.34233 -10.28047 -10.27735 -10.27414 -10.24880 -10.24779 -6.89803 -6.85379 -4.91409 -4.90808 -4.90791 -1.94890 -1.94709 -1.94690 -1.94171 -1.94170 -1.12020 -0.95939 -0.91566 -0.90347 -0.82447 -0.78762 -0.78307 -0.77044 -0.73071 -0.68436 -0.64825 -0.62530 -0.61995 -0.60023 -0.57214 -0.56307 -0.55785 -0.55554 -0.50511 -0.49643 -0.49320 -0.49113 -0.46961 -0.43842 -0.43186 -0.42759 -0.38924 -0.36295 -0.35625 -0.33069 -0.31010 -0.28999 -0.28782 -0.02235 0.00725 0.07239 0.08968 0.09930 0.11275 0.12764 0.13991 0.14279 0.14874 0.15285 0.16149 0.16714 0.17355 0.17532 0.18367 0.19108 0.20479 0.21158 0.21868 0.22453 0.23842 0.24191 0.25532 0.26086 0.26252 0.27398 0.27703 0.28058 0.28208 0.28745 0.29927 0.30503 0.31111 0.31645 0.32497 0.33309 0.34359 0.35206 0.36216 0.36877 0.37325 0.38193 0.38607 0.39357 0.40290 0.40521 0.40855 0.41817 0.42455 0.43083 0.44572 0.44879 0.45625 0.46051 0.46891 0.47403 0.47534 0.48267 0.48757 0.49075 0.49545 0.50899 0.51415 0.51808 0.52102 0.52636 0.52834 0.53423 0.53672 0.54430 0.54861 0.55347 0.56745 0.56898 0.57535 0.57964 0.59335 0.59904 0.62991 0.64051 0.64551 0.65667 0.66633 0.67322 0.67986 0.68185 0.69973 0.70104 0.70789 0.72034 0.72183 0.72431 0.73543 0.73944 0.74129 0.76030 0.77033 0.78941 0.80080 0.80905 0.81125 0.83302 0.83726 0.84268 0.85076 0.85416 0.87817 0.88913 0.89550 0.90266 0.91650 0.93761 0.95804 0.96356 0.97718 0.98471 0.99821 1.00465 1.01008 1.01869 1.02275 1.02675 1.03635 1.04004 1.04962 1.05868 1.06672 1.06884 1.08151 1.09009 1.10275 1.11700 1.12615 1.13099 1.13798 1.14834 1.16216 1.16995 1.17465 1.18332 1.18614 1.19099 1.20487 1.20896 1.21381 1.22055 1.23293 1.24219 1.25009 1.25681 1.26995 1.29457 1.29821 1.31454 1.31583 1.32274 1.33545 1.34009 1.35148 1.35371 1.37107 1.37503 1.38630 1.39340 1.40783 1.41626 1.41845 1.42430 1.44908 1.45240 1.45403 1.45878 1.46925 1.47323 1.48229 1.48975 1.50686 1.51236 1.51694 1.53622 1.53948 1.55802 1.55860 1.56482 1.56987 1.58992 1.59419 1.60521 1.60867 1.61958 1.62957 1.63996 1.65694 1.66378 1.66743 1.68515 1.68983 1.70572 1.71241 1.71712 1.73029 1.73348 1.74344 1.75899 1.76589 1.77637 1.79178 1.80196 1.81655 1.82218 1.84124 1.84619 1.85125 1.87983 1.89267 1.92177 1.95024 1.96223 1.96895 1.99865 2.00138 2.03176 2.03793 2.06118 2.07580 2.09458 2.10322 2.11027 2.13650 2.15841 2.16213 2.17641 2.19065 2.21220 2.22451 2.25432 2.27862 2.29772 2.31256 2.32794 2.34389 2.37519 2.38735 2.40437 2.40780 2.41995 2.43530 2.44782 2.45739 2.47108 2.48750 2.50088 2.50235 2.54851 2.55952 2.58548 2.59995 2.61875 2.62772 2.64825 2.68122 2.69293 2.71536 2.72468 2.73227 2.74027 2.74305 2.75943 2.76849 2.79737 2.81661 2.84247 2.85215 2.85600 2.85992 2.87368 2.87843 2.89129 2.90235 2.91615 2.92636 2.95183 2.95838 2.96680 2.96837 2.97643 2.98845 3.02489 3.03271 3.03590 3.04297 3.06192 3.06877 3.08061 3.08794 3.10011 3.11205 3.12302 3.12920 3.13961 3.14577 3.15664 3.16093 3.17234 3.17503 3.18050 3.18662 3.19487 3.20631 3.21471 3.21964 3.22260 3.22917 3.23636 3.24762 3.25170 3.25706 3.25818 3.26429 3.26972 3.29324 3.30435 3.31448 3.31985 3.32945 3.34367 3.35443 3.37314 3.38598 3.39135 3.39485 3.40393 3.41645 3.43284 3.44341 3.45070 3.46100 3.46699 3.47535 3.48138 3.48993 3.51057 3.51576 3.51809 3.53256 3.53602 3.54672 3.56716 3.57054 3.58768 3.59240 3.60121 3.60814 3.61679 3.63163 3.63975 3.64591 3.65645 3.66813 3.68177 3.70088 3.71361 3.71581 3.72803 3.73588 3.75598 3.77179 3.77833 3.78548 3.80199 3.83334 3.83991 3.85044 3.85577 3.86648 3.86774 3.87184 3.88261 3.88691 3.89333 3.90132 3.91361 3.92491 3.95708 3.95918 3.97678 3.99172 3.99845 4.01090 4.01744 4.03656 4.04818 4.05476 4.06184 4.06497 4.07658 4.08277 4.08816 4.10121 4.13925 4.15674 4.16161 4.17291 4.18603 4.19447 4.20950 4.21783 4.24810 4.27132 4.29069 4.29294 4.31234 4.31645 4.33160 4.33392 4.34945 4.35826 4.38801 4.40580 4.41505 4.42487 4.42814 4.44223 4.46349 4.47574 4.48341 4.49096 4.50424 4.55180 4.55435 4.56564 4.58355 4.60553 4.61689 4.63571 4.65765 4.66529 4.67067 4.68758 4.69247 4.72686 4.76557 4.77701 4.79432 4.80849 4.81565 4.81951 4.83131 4.84334 4.86754 4.87294 4.92716 4.96567 4.97350 4.98870 5.00465 5.01746 5.02601 5.03617 5.05502 5.06439 5.07506 5.09795 5.11278 5.12953 5.15243 5.16746 5.18239 5.22480 5.23365 5.25986 5.28772 5.30956 5.32405 5.33028 5.35251 5.37021 5.39258 5.40374 5.44045 5.45843 5.46497 5.47933 5.49610 5.50959 5.56339 5.57089 5.57682 5.59580 5.63920 5.67736 5.71071 5.74435 5.74756 5.76891 5.78958 6.01588 6.04968 6.11520 6.13066 6.21205 6.22160 6.28239 6.79604 15.36397 22.85295 22.97799 23.01086 23.20050 23.23020 23.44863 23.48218 23.49857 23.67493 23.84467 33.02054 34.86650 34.90357 35.09237 43.07702 119.81489 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 C C C C C N H H H H H C C C H C H C H H H H B I 0.044681 -0.133679 -0.053340 -0.147913 0.041665 0.046425 0.140751 0.133685 0.135232 0.135588 0.134589 -0.275211 -0.210380 -0.150004 0.109044 -0.173365 0.073566 0.007130 0.098309 0.094763 0.078589 0.067553 0.070166 -0.267846 -0.00000 7.7134 -2.1531 0.1950 8.0107 -79.8358 -97.2703 -96.3426 6.3899 -0.8407 5.3800 11.3138 -6.1207 -5.1930 6.3899 -0.8407 5.3800 42.1776 62.8668 -6.4161 -19.8245 23.4722 -6.3117 -13.6167 24.1550 -0.3554 15.3908 -1981.7846 -1650.4863 -529.2471 -67.8405 -10.4383 -64.3061 1.6041 7.0856 3.7116 -640.7157 -484.5633 -361.2888 43.7876 3.4397 -24.3870 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 NSF 2024-09-03T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-765.1157895 RMSD=7.338e-09 Dipole=2.146341,0.4280059,-2.2677803 Quadrupole=8.8065505,-1.7349778,-7.0715726,-1.3586968,-4.4171159,-2.3451837 PG=C01 [X(C10H11B1I1N1)] 0 1.1626027633 0.9298717303 -0.3010895701 0 2.4298015778 1.0017354649 -0.8624892326 0 3.3416840091 -0.0157630163 -0.6008633382 0 2.9486063767 -1.0739909304 0.2159917896 0 1.6706159983 -1.0730028248 0.7501654312 0 0.798086794 -0.0840418346 0.4964917803 0 4.3458426782 0.0133331477 -1.0283456854 0 0.3963380367 1.6842949609 -0.4844662767 0 2.6865226377 1.8493400334 -1.4982080233 0 3.6248316559 -1.8966988347 0.4489599063 0 1.3144069812 -1.8593368479 1.4179763459 0 -1.4722271946 1.2398721636 0.8938876269 0 -1.4810031894 -1.3188661553 0.2212348335 0 -2.6094887063 1.3735454304 0.1958859482 0 -1.091112753 2.1286167932 1.4147066632 0 -2.6075421921 -1.0812338295 -0.4640066261 0 -1.0873584563 -2.3440506299 0.209566711 0 -3.2917484207 0.2530108183 -0.5324683392 0 -3.1231632134 2.3424488673 0.1526286514 0 -3.1064329562 -1.8918401257 -1.0101439241 0 -4.3216315714 0.1490353901 -0.1395650536 0 -3.4397910658 0.5384799197 -1.5917769643 0 -0.7483519614 -0.1641999868 1.0262729864 0 -0.5838422284 -0.7024232937 3.2787992296