Gaussian 16 GINC-N6412 HUILINGS Title Card Required ES64L-G16RevA.03 23-Apr-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 17 17 23 24 139 (5D, 7F) def2SVP 45 45 45 45 45 C1[X(C6H11)] C1[X(C6H11)] C1[X(C6H11)] C1[X(C6H11)] C1[X(C6H11)] UwB97XD def2SVP FOpt #p opt freq wb97xd def2svp 72.0642 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17/rA:17nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-1.9081,.6603,.4056;-.4566,.2232,.5145;.544,1.1427,-.2124;1.7101,.2546,-.4918;1.3666,-1.1815,-.2586;-.1618,-1.1567,-.0904;-2.5714,-.0285,.9315;-2.221,.6935,-.6405;-2.0571,1.6546,.8302;-.1725,.1932,1.5723;.8015,2.0319,.3705;.0913,1.5133,-1.1456;2.6767,.6023,-.825;1.6969,-1.8411,-1.0657;1.8453,-1.5607,.6557;-.6412,-1.2257,-1.0716;-.5427,-1.9754,.5211; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2940553.1.pod_smp.q/Gau-159273.inp" -scrdir="/work/2940553.1.pod_smp.q/" nproc=8 mem=16GB #p opt freq wb97xd def2svp 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=2,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,38=5/2 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=2,38=5/2 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 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 2 7 8 9 3 6 10 4 11 12 5 13 6 14 15 16 17 1.5198 1.0913 1.0924 1.0914 1.5412 1.5352 1.0956 1.4922 1.0939 1.1014 1.4949 1.0799 1.5378 1.0935 1.0995 1.0942 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 7 7 8 1 1 1 3 3 6 2 2 2 4 4 11 3 3 5 4 4 4 6 6 14 2 2 2 5 5 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 8 9 8 9 9 3 6 10 6 10 10 4 11 12 11 12 12 5 13 13 6 14 15 14 15 15 5 16 17 16 17 17 111.3699 110.5449 111.3829 107.8425 107.7358 107.8065 114.495 114.4367 108.9451 103.0484 107.6609 107.8204 103.9177 112.7373 109.4844 113.5527 111.2749 105.9431 111.2848 124.4448 124.2696 103.2935 113.2641 111.1613 112.9965 110.3252 105.9152 104.3848 109.0149 112.7517 109.6577 113.3536 107.6026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 9 9 9 1 1 1 6 6 6 10 10 10 1 1 1 3 3 3 10 10 10 2 2 11 11 12 12 3 3 3 13 13 13 4 4 4 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 6 10 3 6 10 3 6 10 4 11 12 4 11 12 4 11 12 5 16 17 5 16 17 5 16 17 5 13 5 13 5 13 6 14 15 6 14 15 2 16 17 2 16 17 2 16 17 179.6163 60.9605 -59.7947 59.7473 -58.9085 -179.6636 -60.0849 -178.7407 60.5041 -155.6015 81.0168 -36.6413 -30.6945 -154.0762 88.2657 83.1009 -40.2808 -157.9389 162.974 45.8629 -73.5682 38.0291 -79.082 161.4868 -75.6503 167.2386 47.8074 12.4178 -167.9032 135.2652 -45.0558 -105.3092 74.3698 10.9794 133.5635 -107.3265 -168.7003 -46.1162 72.9938 -30.171 86.4953 -153.2382 -152.9333 -36.267 83.9995 88.7158 -154.6179 -34.3514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 145 A 139 A 227 145 243.8283772403 17 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 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00463 0.00502 0.00567 0.00832 0.02471 0.02924 0.04092 0.04204 0.04608 0.04854 0.05463 0.05559 0.05615 0.05979 0.06156 0.06778 0.07099 0.07971 0.08247 0.09543 0.10410 0.13754 0.15582 0.16000 0.16003 0.16112 0.19639 0.20936 0.26823 0.27430 0.27640 0.30600 0.32207 0.32533 0.33427 0.33701 0.34160 0.34327 0.34382 0.34458 0.34572 0.34656 0.34750 0.35040 0.36795 -3.02015463e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.87525 2.08048 2.08353 2.08059 2.91470 2.90448 2.08891 2.82395 2.08654 2.10059 2.82852 2.06269 2.90532 2.08574 2.09686 2.08692 2.07973 1.94337 1.93389 1.94372 1.88019 1.87984 1.88004 2.00501 2.00292 1.89571 1.79999 1.87486 1.87718 1.81406 1.96952 1.91511 1.98382 1.93917 1.84387 1.94191 2.17177 2.16951 1.80415 1.97894 1.93715 1.97415 1.92827 1.84360 1.82354 1.90334 1.96896 1.91451 1.98092 1.87172 3.14001 1.05752 -1.04363 1.04769 -1.03480 -3.13595 -1.04467 -3.12716 1.05488 -2.72277 1.40329 -0.64772 -0.53051 -2.68764 1.54454 1.44941 -0.70772 -2.75872 2.85184 0.80596 -1.27173 0.65824 -1.38764 2.81786 -1.32000 2.91731 0.83962 0.21435 -2.92989 2.36213 -0.78211 -1.84415 1.29480 0.19059 2.33459 -1.87679 -2.94836 -0.80436 1.26745 -0.52241 1.51576 -2.67431 -2.66959 -0.63142 1.46170 1.55112 -2.69390 -0.60078 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -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 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00023 -0.00002 0.00001 -0.00002 -0.00019 -0.00015 0.00005 -0.00010 -0.00001 0.00005 -0.00013 -0.00010 -0.00014 -0.00001 0.00004 0.00003 -0.00003 -0.00006 0.00007 -0.00006 0.00001 0.00003 0.00001 -0.00004 -0.00003 -0.00002 -0.00003 0.00005 0.00007 -0.00007 -0.00004 0.00011 0.00003 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00007 0.00002 -0.00001 -0.00002 0.00011 -0.00003 -0.00004 0.00007 -0.00005 0.00010 -0.00001 -0.00006 -0.00002 0.00007 0.00001 -0.00004 0.00005 -0.00001 -0.00006 0.00003 -0.00003 -0.00010 -0.00006 -0.00007 -0.00018 -0.00014 -0.00015 -0.00009 -0.00005 -0.00006 0.00016 0.00004 0.00010 0.00025 0.00013 0.00019 0.00018 0.00005 0.00011 0.00006 0.00004 -0.00002 -0.00005 -0.00003 -0.00005 0.00008 0.00002 -0.00001 0.00010 0.00005 0.00002 -0.00019 -0.00008 -0.00010 -0.00015 -0.00004 -0.00006 -0.00019 -0.00008 -0.00009 0.00021 0.00004 0.00001 0.00004 0.00020 0.00021 -0.00005 0.00012 0.00003 -0.00005 0.00016 0.00013 0.00013 0.00003 -0.00003 -0.00001 0.00004 0.00004 -0.00006 0.00005 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 0.00008 -0.00003 -0.00000 -0.00001 0.00002 0.00004 -0.00007 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00002 0.00004 -0.00002 0.00003 -0.00000 -0.00006 0.00001 -0.00002 -0.00002 0.00002 -0.00005 -0.00002 0.00009 -0.00011 -0.00003 -0.00006 -0.00009 -0.00002 -0.00005 -0.00008 -0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00005 -0.00006 -0.00006 -0.00008 -0.00009 -0.00009 -0.00003 0.00005 -0.00006 0.00002 0.00010 -0.00001 0.00004 0.00012 0.00001 0.00006 0.00026 0.00011 0.00031 0.00012 0.00032 -0.00002 -0.00001 0.00001 -0.00023 -0.00022 -0.00020 -0.00001 -0.00007 0.00000 -0.00001 -0.00007 -0.00000 0.00002 -0.00003 0.00003 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00006 0.00000 0.00001 0.00001 0.00000 0.00003 0.00003 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00005 -0.00006 0.00006 -0.00006 0.00005 0.00006 -0.00005 -0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00000 0.00002 -0.00002 0.00005 -0.00002 -0.00006 0.00006 -0.00003 0.00005 -0.00003 0.00003 -0.00013 0.00004 -0.00005 -0.00013 0.00003 -0.00005 -0.00014 0.00002 -0.00006 -0.00008 -0.00006 -0.00006 -0.00023 -0.00021 -0.00021 -0.00017 -0.00015 -0.00015 0.00013 0.00008 0.00003 0.00027 0.00023 0.00018 0.00022 0.00017 0.00012 0.00012 0.00030 0.00008 0.00026 0.00009 0.00027 0.00005 0.00001 -0.00000 -0.00013 -0.00017 -0.00018 -0.00019 -0.00014 -0.00009 -0.00016 -0.00011 -0.00006 -0.00016 -0.00011 -0.00006 2.87523 2.08049 2.08355 2.08060 2.91471 2.90454 2.08891 2.82396 2.08656 2.10060 2.82855 2.06272 2.90531 2.08575 2.09687 2.08694 2.07974 1.94334 1.93390 1.94371 1.88020 1.87985 1.88004 2.00496 2.00286 1.89577 1.79993 1.87491 1.87724 1.81402 1.96951 1.91514 1.98383 1.93920 1.84385 1.94190 2.17177 2.16951 1.80413 1.97894 1.93717 1.97413 1.92832 1.84358 1.82348 1.90339 1.96893 1.91455 1.98089 1.87174 3.13988 1.05756 -1.04368 1.04755 -1.03477 -3.13600 -1.04481 -3.12713 1.05482 -2.72285 1.40323 -0.64778 -0.53074 -2.68785 1.54433 1.44924 -0.70786 -2.75887 2.85197 0.80605 -1.27169 0.65851 -1.38741 2.81803 -1.31978 2.91748 0.83974 0.21447 -2.92959 2.36222 -0.78185 -1.84406 1.29507 0.19064 2.33459 -1.87679 -2.94849 -0.80453 1.26727 -0.52261 1.51562 -2.67441 -2.66975 -0.63153 1.46164 1.55096 -2.69401 -0.60084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.000380 0.000113 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.403997e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 2 7 8 9 3 6 10 4 11 12 5 13 6 14 15 16 17 1.5215 1.1009 1.1026 1.101 1.5424 1.537 1.1054 1.4944 1.1042 1.1116 1.4968 1.0915 1.5374 1.1037 1.1096 1.1043 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 7 7 8 1 1 1 3 3 6 2 2 2 4 4 11 3 3 5 4 4 4 6 6 14 2 2 2 5 5 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 8 9 8 9 9 3 6 10 6 10 10 4 11 12 11 12 12 5 13 13 6 14 15 14 15 15 5 16 17 16 17 17 111.347 110.8037 111.3667 107.7272 107.707 107.7182 114.8787 114.7588 108.6161 103.1318 107.4217 107.5546 103.938 112.8449 109.7275 113.6645 111.1064 105.6459 111.263 124.4333 124.3035 103.3705 113.3848 110.9905 113.1104 110.4819 105.6305 104.4812 109.0532 112.8131 109.6931 113.4981 107.2416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 9 9 9 1 1 1 6 6 6 10 10 10 1 1 1 3 3 3 10 10 10 2 2 11 11 12 12 3 3 3 13 13 13 4 4 4 14 14 14 15 15 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 6 10 3 6 10 3 6 10 4 11 12 4 11 12 4 11 12 5 16 17 5 16 17 5 16 17 5 13 5 13 5 13 6 14 15 6 14 15 2 16 17 2 16 17 2 16 179.9092 60.5916 -59.7953 60.0279 -59.2897 -179.6766 -59.8552 -179.1728 60.4403 -156.0029 80.4025 -37.1113 -30.3962 -153.9907 88.4954 83.0453 -40.5493 -158.0631 163.3983 46.1783 -72.8645 37.7142 -79.5058 161.4513 -75.6305 167.1495 48.1067 12.2813 -167.8705 135.3402 -44.8115 -105.6617 74.1866 10.9198 133.7619 -107.532 -168.9287 -46.0867 72.6195 -29.9319 86.8465 -153.2267 -152.956 -36.1776 83.7493 88.8726 -154.349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0096608763 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17/rA:17nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-1.9081,.6603,.4056;-.4566,.2232,.5146;.544,1.1427,-.2124;1.7101,.2546,-.4918;1.3666,-1.1815,-.2586;-.1618,-1.1567,-.0904;-2.5714,-.0285,.9315;-2.221,.6935,-.6405;-2.0571,1.6546,.8302;-.1725,.1932,1.5723;.8015,2.0319,.3705;.0913,1.5133,-1.1456;2.6767,.6023,-.825;1.6969,-1.8411,-1.0657;1.8453,-1.5607,.6557;-.6412,-1.2257,-1.0716;-.5427,-1.9754,.5211; 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6.4635413 3.0437108 2.2680736 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17/rA:17nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-1.9133,.6616,.4084;-.4594,.2244,.5081;.5459,1.1445,-.2142;1.7137,.2543,-.4917;1.3677,-1.1832,-.2588;-.1604,-1.1587,-.092;-2.5787,-.0351,.9413;-2.2397,.6988,-.6441;-2.0616,1.6632,.8408;-.1725,.1939,1.5752;.8034,2.0431,.3735;.0973,1.5223,-1.1585;2.6923,.6055,-.8239;1.7043,-1.8517,-1.07;1.8529,-1.5644,.6635;-.6441,-1.2343,-1.0819;-.5479,-1.984,.5243; 0.000000 1.521519 0.000000 2.582357 1.542393 0.000000 3.759091 2.392172 1.494368 0.000000 3.822765 2.430601 2.468973 1.496789 0.000000 2.576066 1.536987 2.412153 2.380832 1.537430 0.000000 1.100942 2.178673 3.534102 4.534480 4.281682 2.859745 0.000000 1.102557 2.173081 2.853605 3.981176 4.087041 2.842219 1.779579 0.000000 1.100999 2.178964 2.860251 4.244154 4.590348 3.528058 1.778092 1.779524 0.000000 2.147265 1.105404 2.149846 2.798778 2.762658 2.146889 2.498870 3.074693 2.503386 0.000000 3.048037 2.218219 1.104151 2.185600 3.335785 3.375941 4.010014 3.478982 2.927636 2.411675 0.000000 2.690434 2.184502 1.111586 2.159884 3.121434 2.896784 3.741053 2.530673 2.945800 3.051330 1.765443 0.000000 4.767922 3.442731 2.295479 1.091529 2.296376 3.433061 5.595500 4.936139 5.146762 3.759254 2.658608 2.772449 0.000000 4.646418 3.388532 3.324439 2.184030 1.103724 2.216749 5.068475 4.716093 5.494317 3.834568 4.250304 3.738253 2.659856 0.000000 4.382270 2.927542 3.133206 2.159049 1.109611 2.188331 4.696292 4.856031 5.076612 2.832859 3.768267 3.991181 2.761416 1.763347 0.000000 2.725084 2.165669 2.797818 2.850136 2.174299 1.104350 3.045337 2.544473 3.755177 3.053274 3.867151 2.855581 3.818755 2.428230 3.064345 0.000000 2.979412 2.210256 3.395538 3.340203 2.219048 1.100547 2.845420 3.380054 3.961499 2.447185 4.250494 3.942388 4.361437 2.762525 2.441149 1.775184 0.000000 C6H11(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17/rA:17nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:2.1754,-.0698,.0864;.7236,-.0208,-.3663;-.0493,1.2414,.0679;-1.4795,.8086,.0589;-1.5958,-.6791,-.0579;-.1543,-1.1667,.1616;2.67,-.9931,-.2527;2.2439,-.0367,1.1863;2.7484,.7823,-.3108;.6967,-.0618,-1.4706;.1542,2.1125,-.5793;.2707,1.5448,1.0883;-2.3306,1.4883,.1309;-2.3152,-1.1196,.6539;-1.9553,-.9718,-1.066;.0341,-1.2968,1.242;.0623,-2.1294,-.3256; 6.4644994 3.0435717 2.2679063 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17/rA:17nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-1.9133,.6616,.4084;-.4594,.2244,.5081;.5459,1.1445,-.2142;1.7137,.2543,-.4917;1.3677,-1.1832,-.2588;-.1604,-1.1587,-.092;-2.5787,-.0351,.9413;-2.2397,.6988,-.6441;-2.0616,1.6632,.8408;-.1725,.1939,1.5752;.8034,2.0431,.3735;.0973,1.5223,-1.1585;2.6923,.6055,-.8239;1.7043,-1.8517,-1.07;1.8529,-1.5644,.6635;-.6441,-1.2343,-1.0819;-.5479,-1.984,.5243; 0.000000 1.521519 0.000000 2.582357 1.542393 0.000000 3.759091 2.392172 1.494368 0.000000 3.822765 2.430601 2.468973 1.496789 0.000000 2.576066 1.536987 2.412153 2.380832 1.537430 0.000000 1.100942 2.178673 3.534102 4.534480 4.281682 2.859745 0.000000 1.102557 2.173081 2.853605 3.981176 4.087041 2.842219 1.779579 0.000000 1.100999 2.178964 2.860251 4.244154 4.590348 3.528058 1.778092 1.779524 0.000000 2.147265 1.105404 2.149846 2.798778 2.762658 2.146889 2.498870 3.074693 2.503386 0.000000 3.048037 2.218219 1.104151 2.185600 3.335785 3.375941 4.010014 3.478982 2.927636 2.411675 0.000000 2.690434 2.184502 1.111586 2.159884 3.121434 2.896784 3.741053 2.530673 2.945800 3.051330 1.765443 0.000000 4.767922 3.442731 2.295479 1.091529 2.296376 3.433061 5.595500 4.936139 5.146762 3.759254 2.658608 2.772449 0.000000 4.646418 3.388532 3.324439 2.184030 1.103724 2.216749 5.068475 4.716093 5.494317 3.834568 4.250304 3.738253 2.659856 0.000000 4.382270 2.927542 3.133206 2.159049 1.109611 2.188331 4.696292 4.856031 5.076612 2.832859 3.768267 3.991181 2.761416 1.763347 0.000000 2.725084 2.165669 2.797818 2.850136 2.174299 1.104350 3.045337 2.544473 3.755177 3.053274 3.867151 2.855581 3.818755 2.428230 3.064345 0.000000 2.979412 2.210256 3.395538 3.340203 2.219048 1.100547 2.845420 3.380054 3.961499 2.447185 4.250494 3.942388 4.361437 2.762525 2.441149 1.775184 0.000000 C6H11(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17/rA:17nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:2.1754,-.0698,.0864;.7236,-.0208,-.3663;-.0493,1.2414,.0679;-1.4795,.8086,.0589;-1.5958,-.6791,-.0579;-.1543,-1.1667,.1616;2.67,-.9931,-.2527;2.2439,-.0367,1.1863;2.7484,.7823,-.3108;.6967,-.0618,-1.4706;.1542,2.1125,-.5793;.2707,1.5448,1.0883;-2.3306,1.4883,.1309;-2.3152,-1.1196,.6539;-1.9553,-.9718,-1.066;.0341,-1.2968,1.242;.0623,-2.1294,-.3256; 6.4644994 3.0435717 2.2679063 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 17 MxSgA2= 17. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 17 MxSgA2= 17. 1 0.7548 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C C C H H H H H H H H H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 -0.00118 0.00352 -0.04182 0.19057 -0.04155 0.00350 -0.00007 0.00012 -0.00000 -0.00031 0.01341 0.02556 -0.01365 0.01402 0.02496 -0.00030 -0.00023 -1.32193 3.95222 -47.01610 214.23353 -46.71111 3.93198 -0.30999 0.55681 -0.00295 -1.37752 59.95237 114.25749 -61.00079 62.67236 111.58690 -1.34114 -1.02213 -0.47170 1.41025 -16.77652 76.44385 -16.66768 1.40303 -0.11061 0.19869 -0.00105 -0.49153 21.39250 40.76991 -21.76660 22.36306 39.81698 -0.47855 -0.36472 -0.44095 1.31832 -15.68288 71.46061 -15.58115 1.31157 -0.10340 0.18573 -0.00098 -0.45949 19.99796 38.11220 -20.34767 20.90525 37.22138 -0.44736 -0.34095 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.003438 0.007797 0.004905 -0.540789 -0.013026 0.005271 0.002089 0.003509 0.003601 0.005028 0.006181 0.009850 0.017025 -0.003750 -0.008734 -0.000240 -0.000636 -0.002226 0.001471 -0.010768 -0.531348 0.007271 0.003795 -0.000676 -0.001620 -0.001886 -0.003569 0.001403 -0.007132 -0.015158 0.011490 0.010835 0.003612 0.003883 -0.001212 -0.009268 0.005863 1.072137 0.005755 -0.009066 -0.001413 -0.001889 -0.001715 -0.001459 -0.007584 -0.002718 -0.001868 -0.007740 -0.002101 -0.003371 -0.003247 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -0.001922 -0.010862 0.008424 -0.003196 0.003869 -0.010959 -0.001726 -0.002027 -0.000331 -0.004286 0.011111 0.007989 -0.072411 0.008672 0.004741 -0.006386 -0.004381 0.000649 -0.002365 -0.000180 0.039410 0.003053 0.000295 -0.000254 0.001324 -0.000629 -0.006277 -0.004338 0.008263 -0.006289 -0.002551 0.003817 0.003528 -0.000220 0.000182 0.002192 0.000196 -0.128198 -0.001208 0.000513 0.000206 -0.000249 0.000077 0.003323 -0.003607 0.004445 0.000949 -0.004566 0.009757 -0.003986 0.000974 0.3037 0.9277 -0.217 -0.0368 0.239 0.9703 0.9521 -0.2867 0.1067 -0.0029 -0.0012 0.0041 -0.389 -0.16 0.549 -0.139 -0.057 0.196 -0.13 -0.053 0.183 1 C 13 0.0333 -0.1611 0.9864 0.6089 0.7859 0.1078 0.7926 -0.597 -0.1243 -0.0097 -0.0066 0.0163 -1.302 -0.891 2.194 -0.465 -0.318 0.783 -0.434 -0.297 0.732 2 C 13 -0.3993 0.9167 -0.0124 0.0245 0.0242 0.9994 0.9165 0.3988 -0.0321 -0.0144 0.0059 0.0086 -1.938 0.787 1.151 -0.691 0.281 0.411 -0.646 0.262 0.384 3 C 13 0.9645 0.2642 -0.0026 -0.2631 0.9612 0.0828 0.0243 -0.0792 0.9966 -0.5418 -0.5415 1.0833 -72.7 -72.666 145.366 -25.941 -25.929 51.87 -24.25 -24.239 48.489 4 C 13 0.9701 -0.1833 -0.159 0.2063 0.2782 0.9381 0.1277 0.9429 -0.3077 -0.0143 0.0061 0.0082 -1.913 0.814 1.099 -0.683 0.291 0.392 -0.638 0.272 0.367 5 C 13 -0.1369 -0.1542 0.9785 0.6692 0.7139 0.2061 0.7304 -0.683 -0.0055 -0.0092 -0.0063 0.0155 -1.233 -0.849 2.082 -0.44 -0.303 0.743 -0.411 -0.283 0.695 6 C 13 0.329 0.774 -0.5411 0.2906 0.4621 0.8378 0.8985 -0.4329 -0.0729 -0.0016 -0.0014 0.0029 -0.829 -0.74 1.569 -0.296 -0.264 0.56 -0.277 -0.247 0.523 7 H 1 0.3756 0.7469 -0.5488 0.0204 0.5853 0.8105 0.9266 -0.3156 0.2046 -0.0025 -0.002 0.0045 -1.311 -1.086 2.397 -0.468 -0.388 0.855 -0.437 -0.362 0.8 8 H 1 0.0245 0.9571 -0.2887 0.1286 0.2834 0.9503 0.9914 -0.0605 -0.1162 -0.0019 -0.0018 0.0037 -1.023 -0.948 1.972 -0.365 -0.338 0.704 -0.341 -0.316 0.658 9 H 1 -0.0876 0.744 -0.6624 0.6028 0.569 0.5594 0.7931 -0.3502 -0.4983 -0.006 -0.0048 0.0109 -3.213 -2.584 5.797 -1.147 -0.922 2.069 -1.072 -0.862 1.934 10 H 1 0.1409 0.1882 0.972 -0.6382 0.7678 -0.0562 0.7569 0.6124 -0.2283 -0.0089 -0.0076 0.0165 -4.754 -4.038 8.792 -1.696 -1.441 3.137 -1.586 -1.347 2.933 11 H 1 -0.2632 0.9318 -0.2501 -0.4804 0.0983 0.8715 0.8366 0.3495 0.4218 -0.0106 -0.0068 0.0174 -5.646 -3.613 9.259 -2.015 -1.289 3.304 -1.883 -1.205 3.089 12 H 1 0.6264 0.7782 0.0448 0.0273 -0.0793 0.9965 0.779 -0.623 -0.071 -0.0734 -0.0021 0.0755 -39.156 -1.129 40.285 -13.972 -0.403 14.375 -13.061 -0.377 13.438 13 H 1 0.3642 0.053 0.9298 0.8379 -0.4545 -0.3023 0.4066 0.8892 -0.21 -0.009 -0.0075 0.0165 -4.802 -4.019 8.821 -1.713 -1.434 3.148 -1.602 -1.341 2.942 14 H 1 0.9214 -0.0275 -0.3877 0.3181 -0.5195 0.793 0.2232 0.854 0.47 -0.0105 -0.007 0.0174 -5.592 -3.715 9.307 -1.996 -1.325 3.321 -1.865 -1.239 3.104 15 H 1 -0.6005 -0.071 0.7965 0.5659 0.6659 0.486 -0.5649 0.7426 -0.3597 -0.0057 -0.0047 0.0104 -3.028 -2.521 5.549 -1.081 -0.899 1.98 -1.01 -0.841 1.851 16 H 1 5.41075978e-02 -4.09016945e-02 -2.88049354e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.005248725 -0.001565307 0.001240936 -0.001718036 0.000400625 -0.006138934 0.000494727 -0.006118430 0.002367481 -0.005616651 -0.002208779 0.001943953 -0.005272130 0.004687791 -0.000403548 0.005772150 0.004439268 0.002299162 -0.003938925 -0.004088953 0.003052083 -0.002173506 0.000258842 -0.006306291 -0.000877731 0.005897058 0.002496511 0.001540378 -0.000198901 0.005957995 0.001491640 0.005636264 0.003316727 -0.002155017 0.002271380 -0.005352755 0.007528650 0.002738448 -0.002566547 0.002182993 -0.004230229 -0.004790668 0.003018762 -0.002096874 0.005110376 -0.002960521 -0.000656725 -0.005722115 -0.002565506 -0.005165479 0.003495634 0.007528650 0.003852028 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.7549 0.7549 open 1 1 1 -234.974489360500 -234.974489715466 -0.000000354967 -234.974489736485 -0.000000021019 -234.974489739957 -0.000000003472 -234.974489740526 -0.000000000568 -234.974489740591 -0.000000000065 -234.974489740606 -0.000000000015 -234.974489740606 -0.000000000001 -234.974489741 8 0.7549 2.319912697279e+02 -1.028197305669e+03 3.182032017456e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147438661 LenY= 2147417195 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7549 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C C C H H H H H H H H H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 -0.00119 0.00351 -0.04250 0.19267 -0.04220 0.00351 -0.00007 0.00013 0.00000 -0.00032 0.01357 0.02579 -0.01378 0.01419 0.02525 -0.00031 -0.00025 -1.34111 3.94120 -47.77320 216.59414 -47.44626 3.94513 -0.30593 0.56311 0.00287 -1.43556 60.65204 115.28832 -61.61302 63.42821 112.86611 -1.40683 -1.10402 -0.47854 1.40632 -17.04666 77.28617 -16.93001 1.40772 -0.10916 0.20093 0.00102 -0.51224 21.64216 41.13774 -21.98506 22.63276 40.27344 -0.50199 -0.39394 -0.44735 1.31464 -15.93542 72.24803 -15.82637 1.31595 -0.10205 0.18783 0.00096 -0.47885 20.23134 38.45604 -20.55189 21.15737 37.64808 -0.46927 -0.36826 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.003396 0.007863 0.005391 -0.540253 -0.012313 0.005043 0.002062 0.003449 0.003557 0.005036 0.006081 0.009696 0.017444 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0.542 -0.137 -0.057 0.193 -0.128 -0.053 0.181 1 C 13 0.0272 -0.1659 0.9858 0.6032 0.7891 0.1161 0.7972 -0.5914 -0.1215 -0.0095 -0.0066 0.0162 -1.281 -0.891 2.172 -0.457 -0.318 0.775 -0.427 -0.297 0.724 2 C 13 -0.4002 0.9159 -0.0304 0.0427 0.0518 0.9977 0.9155 0.398 -0.0599 -0.0137 0.0047 0.009 -1.844 0.63 1.214 -0.658 0.225 0.433 -0.615 0.21 0.405 3 C 13 0.7366 0.6754 0.0353 -0.676 0.7334 0.0715 0.0224 -0.0765 0.9968 -0.5414 -0.5407 1.0821 -72.65 -72.554 145.204 -25.923 -25.889 51.812 -24.233 -24.201 48.435 4 C 13 0.9682 -0.1812 -0.1726 0.1977 0.131 0.9715 0.1535 0.9747 -0.1626 -0.0136 0.005 0.0086 -1.819 0.669 1.151 -0.649 0.239 0.411 -0.607 0.223 0.384 5 C 13 -0.1547 -0.1684 0.9735 0.6703 0.706 0.2287 0.7258 -0.6879 -0.0036 -0.0091 -0.0063 0.0154 -1.216 -0.844 2.06 -0.434 -0.301 0.735 -0.405 -0.282 0.687 6 C 13 0.3254 0.7695 -0.5495 0.2956 0.4692 0.8321 0.8982 -0.4333 -0.0748 -0.0015 -0.0014 0.0029 -0.819 -0.732 1.551 -0.292 -0.261 0.553 -0.273 -0.244 0.517 7 H 1 0.3747 0.745 -0.5518 0.0206 0.5884 0.8083 0.9269 -0.3143 0.2051 -0.0024 -0.002 0.0044 -1.288 -1.065 2.353 -0.46 -0.38 0.84 -0.43 -0.355 0.785 8 H 1 0.0223 0.955 -0.2957 0.1305 0.2904 0.948 0.9912 -0.0598 -0.1181 -0.0019 -0.0018 0.0037 -1.011 -0.937 1.949 -0.361 -0.334 0.695 -0.337 -0.313 0.65 9 H 1 -0.0902 0.7426 -0.6636 0.6005 0.5721 0.5586 0.7945 -0.3481 -0.4976 -0.006 -0.0048 0.0108 -3.197 -2.568 5.765 -1.141 -0.916 2.057 -1.066 -0.857 1.923 10 H 1 0.1608 0.1629 0.9734 -0.6323 0.7743 -0.0251 0.7579 0.6114 -0.2276 -0.0087 -0.0075 0.0162 -4.636 -4.02 8.655 -1.654 -1.434 3.088 -1.546 -1.341 2.887 11 H 1 -0.2653 0.9302 -0.2537 -0.4802 0.1007 0.8714 0.8361 0.353 0.4199 -0.0104 -0.0068 0.0171 -5.545 -3.602 9.146 -1.979 -1.285 3.264 -1.85 -1.201 3.051 12 H 1 0.6256 0.7789 0.0441 0.0245 -0.0762 0.9968 0.7797 -0.6225 -0.0667 -0.0717 -0.0031 0.0749 -38.275 -1.674 39.949 -13.658 -0.597 14.255 -12.767 -0.558 13.326 13 H 1 0.3459 0.062 0.9362 0.8467 -0.4506 -0.283 0.4043 0.8906 -0.2084 -0.0088 -0.0075 0.0163 -4.68 -4.014 8.694 -1.67 -1.432 3.102 -1.561 -1.339 2.9 14 H 1 0.922 -0.0277 -0.3863 0.3176 -0.5167 0.7951 0.2216 0.8557 0.4676 -0.0103 -0.0069 0.0172 -5.49 -3.693 9.183 -1.959 -1.318 3.277 -1.831 -1.232 3.063 15 H 1 -0.6011 -0.0677 0.7963 0.5675 0.6653 0.485 -0.5627 0.7435 -0.3615 -0.0056 -0.0047 0.0103 -2.99 -2.492 5.482 -1.067 -0.889 1.956 -0.997 -0.831 1.829 16 H 1 PT679.800S Tue Apr 23 17:08:33 2024 -10.29490 -10.29191 -10.29103 -10.29024 -10.28811 -10.28599 -0.93764 -0.83430 -0.79736 -0.73782 -0.64542 -0.63591 -0.57355 -0.54984 -0.50984 -0.49169 -0.47819 -0.44849 -0.43440 -0.42857 -0.41432 -0.39626 -0.39323 -0.25786 0.13415 0.16436 0.16670 0.18685 0.20523 0.20955 0.21833 0.22320 0.23156 0.24068 0.26152 0.27362 0.28262 0.31586 0.34194 0.37211 0.38656 0.50715 0.51012 0.52164 0.53661 0.55445 0.56644 0.59596 0.62499 0.65217 0.67779 0.69934 0.70713 0.71528 0.72428 0.72899 0.74984 0.75547 0.76350 0.77037 0.77760 0.78419 0.78869 0.79231 0.79964 0.80564 0.82706 0.83038 0.88337 0.89425 0.94330 1.05389 1.07729 1.12117 1.16535 1.24415 1.26468 1.30700 1.39237 1.41608 1.49244 1.52144 1.59257 1.62672 1.66380 1.70328 1.72194 1.75874 1.80990 1.81760 1.83531 1.84116 1.86119 1.86972 1.88365 1.89117 1.90698 1.91532 1.93185 1.95652 1.98146 1.99185 2.00482 2.02633 2.03960 2.06079 2.09351 2.10159 2.12818 2.17249 2.18946 2.26488 2.29765 2.35304 2.36700 2.42062 2.43863 2.48838 2.49835 2.52791 2.55581 2.60638 2.62153 2.69029 2.71139 2.74662 2.76014 2.86858 2.88993 2.91389 2.94993 2.99743 3.01495 3.03190 3.10369 3.13053 3.14696 3.17564 3.19086 -10.29480 -10.29278 -10.29113 -10.28803 -10.28600 -10.27923 -0.93064 -0.82812 -0.79008 -0.73143 -0.64218 -0.61803 -0.56870 -0.54405 -0.50502 -0.48791 -0.46918 -0.44176 -0.42703 -0.42228 -0.41285 -0.39532 -0.39117 0.04217 0.13408 0.16497 0.16722 0.18800 0.20961 0.21266 0.21877 0.22494 0.23195 0.24274 0.26208 0.27656 0.28640 0.31647 0.34400 0.37651 0.39631 0.50876 0.51432 0.52878 0.53938 0.55790 0.57234 0.59965 0.64204 0.67932 0.68513 0.70447 0.71218 0.72115 0.72846 0.73324 0.75662 0.75770 0.76542 0.77349 0.77978 0.78489 0.78906 0.79423 0.80115 0.80720 0.83162 0.83206 0.88631 0.89650 0.94639 1.05591 1.08191 1.12468 1.16760 1.24666 1.26960 1.31072 1.39455 1.41805 1.49482 1.52716 1.60333 1.62694 1.66519 1.72322 1.72845 1.76127 1.81281 1.81864 1.83828 1.84466 1.86380 1.87072 1.88579 1.90160 1.90948 1.91959 1.93329 1.96280 1.98583 1.99774 2.01440 2.03256 2.05248 2.07545 2.09786 2.10400 2.13212 2.17785 2.19728 2.27323 2.30529 2.36336 2.37219 2.43340 2.45279 2.49273 2.50293 2.53120 2.55878 2.61166 2.62792 2.69513 2.71713 2.74865 2.76278 2.87448 2.89324 2.91737 2.95032 2.99898 3.01840 3.03428 3.10577 3.13287 3.14905 3.17624 3.19924 2-A. 5.25377026e-02 -3.98195219e-02 -2.98461692e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1335 -0.1012 -0.0759 0.1839 -39.3942 -38.9525 -39.2835 0.2275 -0.1700 0.0969 -0.1841 0.2576 -0.0734 0.2275 -0.1700 0.0969 -1.8785 0.3720 0.0838 0.3242 0.2127 -0.1677 1.1230 -0.9063 -1.1031 -0.0261 -514.7610 -252.0166 -84.2330 -1.5177 -4.2169 -1.7400 0.2413 1.6411 0.0652 -123.8485 -101.0988 -56.4724 -0.1559 -1.8809 2.5420 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -234.9744897 0.754885 0. 0.750018 4.788E-9 1.246E-5 -0.2664821,0.2607023,0.0057798,-0.0349709,-0.088016,-0.0220007 C01 [X(C6H11)] -0.0533831 -0.0192691 0.0448948 0.000013486 -0.000004095 -0.000013614 0.000003516 0.000013981 0.000056920 -0.000009690 0.000000192 -0.000017056 -0.000013202 -0.000001534 -0.000006737 -0.000014072 -0.000002944 0.000026554 -0.000001098 -0.000012791 -0.000040307 0.000000001 -0.000004605 0.000001313 -0.000001578 0.000002911 -0.000008793 0.000000850 0.000005766 0.000002755 0.000001037 0.000000523 -0.000000067 0.000000182 0.000006211 0.000002221 0.000002397 0.000003559 0.000000900 0.000015957 0.000005211 0.000007050 -0.000000144 -0.000006328 -0.000003912 0.000005793 -0.000004698 -0.000002113 -0.000003866 -0.000002046 -0.000008698 0.000000429 0.000000686 0.000003583 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17/rA:17nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-1.9133,.6616,.4084;-.4594,.2244,.5081;.5459,1.1445,-.2142;1.7137,.2543,-.4917;1.3677,-1.1832,-.2588;-.1604,-1.1587,-.092;-2.5787,-.0351,.9413;-2.2397,.6988,-.6441;-2.0616,1.6632,.8408;-.1725,.1939,1.5752;.8034,2.0431,.3735;.0973,1.5223,-1.1585;2.6923,.6055,-.8239;1.7043,-1.8517,-1.07;1.8529,-1.5644,.6635;-.6441,-1.2343,-1.0819;-.5479,-1.984,.5243; Gaussian 16 GINC-N6412 HUILINGS Title Card Required ES64L-G16RevA.03 45 C1[X(C6H11)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17/rA:17nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-1.9133,.6616,.4084;-.4594,.2244,.5081;.5459,1.1445,-.2142;1.7137,.2543,-.4917;1.3677,-1.1832,-.2588;-.1604,-1.1587,-.092;-2.5787,-.0351,.9413;-2.2397,.6988,-.6441;-2.0616,1.6632,.8408;-.1725,.1939,1.5752;.8034,2.0431,.3735;.0973,1.5223,-1.1585;2.6923,.6055,-.8239;1.7043,-1.8517,-1.07;1.8529,-1.5644,.6635;-.6441,-1.2343,-1.0819;-.5479,-1.984,.5243; Title Card Required 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 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "/work/2940553.1.pod_smp.q/Gau-159274.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 2 7 8 9 3 6 10 4 11 12 5 13 6 14 15 16 17 1.5215 1.1009 1.1026 1.101 1.5424 1.537 1.1054 1.4944 1.1042 1.1116 1.4968 1.0915 1.5374 1.1037 1.1096 1.1043 1.1005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 7 7 8 1 1 1 3 3 6 2 2 2 4 4 11 3 3 5 4 4 4 6 6 14 2 2 2 5 5 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 8 9 8 9 9 3 6 10 6 10 10 4 11 12 11 12 12 5 13 13 6 14 15 14 15 15 5 16 17 16 17 17 111.347 110.8037 111.3667 107.7272 107.707 107.7182 114.8787 114.7588 108.6161 103.1318 107.4217 107.5546 103.938 112.8449 109.7275 113.6645 111.1064 105.6459 111.263 124.4333 124.3035 103.3705 113.3848 110.9905 113.1104 110.4819 105.6305 104.4812 109.0532 112.8131 109.6931 113.4981 107.2416 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 8 8 8 9 9 9 1 1 1 6 6 6 10 10 10 1 1 1 3 3 3 10 10 10 2 2 11 11 12 12 3 3 3 13 13 13 4 4 4 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 6 10 3 6 10 3 6 10 4 11 12 4 11 12 4 11 12 5 16 17 5 16 17 5 16 17 5 13 5 13 5 13 6 14 15 6 14 15 2 16 17 2 16 17 2 16 17 179.9092 60.5916 -59.7953 60.0279 -59.2897 -179.6766 -59.8552 -179.1728 60.4403 -156.0029 80.4025 -37.1113 -30.3962 -153.9907 88.4954 83.0453 -40.5493 -158.0631 163.3983 46.1783 -72.8645 37.7142 -79.5058 161.4513 -75.6305 167.1495 48.1067 12.2813 -167.8705 135.3402 -44.8115 -105.6617 74.1866 10.9198 133.7619 -107.532 -168.9287 -46.0867 72.6195 -29.9319 86.8465 -153.2267 -152.956 -36.1776 83.7493 88.8726 -154.349 -34.4222 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00166 0.00266 0.00283 0.00361 0.01776 0.02335 0.03800 0.03935 0.03985 0.04169 0.04319 0.04481 0.04500 0.04610 0.05555 0.05849 0.06607 0.06668 0.07166 0.08918 0.09009 0.10048 0.10590 0.12174 0.14671 0.15421 0.20479 0.21095 0.24025 0.24662 0.28297 0.29886 0.30067 0.31358 0.32099 0.32280 0.33024 0.33281 0.33452 0.33894 0.33997 0.34245 0.34356 0.34546 0.36806 Angle between quadratic step and forces= 75.62 degrees. 1 2 0.00031786 0.00000014 0.00000017 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.87525 2.08048 2.08353 2.08059 2.91470 2.90448 2.08891 2.82395 2.08654 2.10059 2.82852 2.06269 2.90532 2.08574 2.09686 2.08692 2.07973 1.94337 1.93389 1.94372 1.88019 1.87984 1.88004 2.00501 2.00292 1.89571 1.79999 1.87486 1.87718 1.81406 1.96952 1.91511 1.98382 1.93917 1.84387 1.94191 2.17177 2.16951 1.80415 1.97894 1.93715 1.97415 1.92827 1.84360 1.82354 1.90334 1.96896 1.91451 1.98092 1.87172 3.14001 1.05752 -1.04363 1.04769 -1.03480 -3.13595 -1.04467 -3.12716 1.05488 -2.72277 1.40329 -0.64772 -0.53051 -2.68764 1.54454 1.44941 -0.70772 -2.75872 2.85184 0.80596 -1.27173 0.65824 -1.38764 2.81786 -1.32000 2.91731 0.83962 0.21435 -2.92989 2.36213 -0.78211 -1.84415 1.29480 0.19059 2.33459 -1.87679 -2.94836 -0.80436 1.26745 -0.52241 1.51576 -2.67431 -2.66959 -0.63142 1.46170 1.55112 -2.69390 -0.60078 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00009 -0.00001 0.00002 0.00001 0.00000 0.00004 0.00004 -0.00003 0.00003 -0.00000 0.00002 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00009 0.00011 -0.00010 0.00006 0.00006 -0.00006 0.00005 -0.00003 0.00001 0.00004 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00011 -0.00005 -0.00006 0.00004 -0.00005 0.00007 -0.00003 0.00004 -0.00026 -0.00003 -0.00014 -0.00026 -0.00003 -0.00013 -0.00028 -0.00004 -0.00015 -0.00018 -0.00018 -0.00018 -0.00038 -0.00038 -0.00038 -0.00033 -0.00033 -0.00033 0.00014 0.00008 0.00003 0.00032 0.00025 0.00021 0.00027 0.00021 0.00016 0.00034 0.00164 0.00036 0.00166 0.00039 0.00168 -0.00013 -0.00020 -0.00026 -0.00143 -0.00149 -0.00155 -0.00012 -0.00007 0.00000 -0.00008 -0.00003 0.00004 -0.00006 -0.00002 0.00006 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00009 -0.00001 0.00002 0.00001 0.00000 0.00004 0.00004 -0.00003 0.00003 -0.00000 0.00002 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00009 0.00011 -0.00010 0.00006 0.00006 -0.00006 0.00005 -0.00003 0.00001 0.00004 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00011 -0.00005 -0.00006 0.00004 -0.00005 0.00007 -0.00003 0.00004 -0.00026 -0.00003 -0.00014 -0.00026 -0.00003 -0.00013 -0.00028 -0.00004 -0.00015 -0.00018 -0.00018 -0.00018 -0.00038 -0.00038 -0.00038 -0.00033 -0.00034 -0.00033 0.00014 0.00008 0.00003 0.00032 0.00025 0.00021 0.00027 0.00021 0.00016 0.00034 0.00164 0.00036 0.00166 0.00039 0.00168 -0.00013 -0.00020 -0.00026 -0.00143 -0.00149 -0.00155 -0.00012 -0.00007 0.00000 -0.00008 -0.00003 0.00004 -0.00006 -0.00002 0.00006 2.87522 2.08049 2.08355 2.08060 2.91472 2.90458 2.08890 2.82397 2.08655 2.10060 2.82856 2.06273 2.90529 2.08577 2.09686 2.08693 2.07974 1.94333 1.93389 1.94373 1.88021 1.87984 1.88004 2.00497 2.00283 1.89582 1.79989 1.87492 1.87725 1.81400 1.96956 1.91508 1.98383 1.93921 1.84386 1.94189 2.17180 2.16950 1.80414 1.97893 1.93716 1.97411 1.92838 1.84355 1.82348 1.90337 1.96891 1.91457 1.98088 1.87176 3.13975 1.05749 -1.04376 1.04743 -1.03483 -3.13608 -1.04495 -3.12720 1.05473 -2.72294 1.40311 -0.64789 -0.53090 -2.68803 1.54415 1.44908 -0.70805 -2.75906 2.85198 0.80604 -1.27170 0.65855 -1.38739 2.81806 -1.31973 2.91752 0.83978 0.21469 -2.92825 2.36250 -0.78045 -1.84376 1.29648 0.19045 2.33439 -1.87704 -2.94979 -0.80586 1.26590 -0.52253 1.51568 -2.67431 -2.66966 -0.63145 1.46174 1.55106 -2.69392 -0.60072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.002271 0.000318 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.520982e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 145 A 139 A 139 227 145 24 23 243.0379730193 17 17 17 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 -0.0096285644 0.000000 1.521519 0.000000 2.582357 1.542393 0.000000 3.759091 2.392172 1.494368 0.000000 3.822765 2.430601 2.468973 1.496789 0.000000 2.576066 1.536987 2.412153 2.380832 1.537430 0.000000 1.100942 2.178673 3.534102 4.534480 4.281682 2.859745 0.000000 1.102557 2.173081 2.853605 3.981176 4.087041 2.842219 1.779579 0.000000 1.100999 2.178964 2.860251 4.244154 4.590348 3.528058 1.778092 1.779524 0.000000 2.147265 1.105404 2.149846 2.798778 2.762658 2.146889 2.498870 3.074693 2.503386 0.000000 3.048037 2.218219 1.104151 2.185600 3.335785 3.375941 4.010014 3.478982 2.927636 2.411675 0.000000 2.690434 2.184502 1.111586 2.159884 3.121434 2.896784 3.741053 2.530673 2.945800 3.051330 1.765443 0.000000 4.767922 3.442731 2.295479 1.091529 2.296376 3.433061 5.595500 4.936139 5.146762 3.759254 2.658608 2.772449 0.000000 4.646418 3.388532 3.324439 2.184030 1.103724 2.216749 5.068475 4.716093 5.494317 3.834568 4.250304 3.738253 2.659856 0.000000 4.382270 2.927542 3.133206 2.159049 1.109611 2.188331 4.696292 4.856031 5.076612 2.832859 3.768267 3.991181 2.761416 1.763347 0.000000 2.725084 2.165669 2.797818 2.850136 2.174299 1.104350 3.045337 2.544473 3.755177 3.053274 3.867151 2.855581 3.818755 2.428230 3.064345 0.000000 2.979412 2.210256 3.395538 3.340203 2.219048 1.100547 2.845420 3.380054 3.961499 2.447185 4.250494 3.942388 4.361437 2.762525 2.441149 1.775184 0.000000 C6H11(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17/rA:17nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:2.1754,-.0698,.0864;.7236,-.0208,-.3663;-.0493,1.2414,.0679;-1.4795,.8086,.0589;-1.5958,-.6791,-.0579;-.1543,-1.1667,.1616;2.67,-.9931,-.2527;2.2439,-.0367,1.1863;2.7484,.7823,-.3108;.6967,-.0618,-1.4706;.1542,2.1125,-.5793;.2707,1.5448,1.0883;-2.3306,1.4883,.1309;-2.3152,-1.1196,.6539;-1.9553,-.9718,-1.066;.0341,-1.2968,1.242;.0623,-2.1294,-.3256; 6.4644994 3.0435717 2.2679063 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 17 MxSgA2= 17. 1 open 1 1 1 -234.974489740610 -234.974489741 1 0.7549 2.319912698638e+02 -1.028197305539e+03 3.182032014797e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147438661 LenY= 2147417195 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7549 Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111 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. 5025 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=197126698. 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.01D-14 1.85D-09 XBig12= 4.52D+01 1.69D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.01D-14 1.85D-09 XBig12= 2.19D+00 1.92D-01. 51 vectors produced by pass 2 Test12= 1.01D-14 1.85D-09 XBig12= 5.11D-02 3.27D-02. 51 vectors produced by pass 3 Test12= 1.01D-14 1.85D-09 XBig12= 2.92D-04 2.80D-03. 51 vectors produced by pass 4 Test12= 1.01D-14 1.85D-09 XBig12= 2.50D-06 2.07D-04. 51 vectors produced by pass 5 Test12= 1.01D-14 1.85D-09 XBig12= 1.96D-08 1.96D-05. 47 vectors produced by pass 6 Test12= 1.01D-14 1.85D-09 XBig12= 1.45D-10 1.45D-06. 16 vectors produced by pass 7 Test12= 1.01D-14 1.85D-09 XBig12= 9.35D-13 8.92D-08. 3 vectors produced by pass 8 Test12= 1.01D-14 1.85D-09 XBig12= 7.16D-15 8.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 372 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.06 Bohr**3. 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