Gaussian 16 GINC-N7062 HUILINGS Title Card Required ES64L-G16RevA.03 23-Apr-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 17 17 26 26 148 (5D, 7F) def2SVP 45 45 45 45 45 45 45 C1[X(C7H10)] C1[X(C7H10)] C1[X(C7H10)] C1[X(C7H10)] C1[X(C7H10)] C1[X(C7H10)] C1[X(C7H10)] RwB97XD def2SVP FOpt #p opt freq wb97xd def2svp 84.0749 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17/rA:17nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-1.1664,-1.0881,-.2519;.1665,-.7357,.4332;1.4948,-.5242,-.3156;1.1703,.982,-.5239;-.1696,.8249,.2181;-1.4912,.4182,-.4587;-.0074,.2139,1.5633;-1.8619,-1.6643,.3614;-1.0203,-1.6211,-1.19;2.3913,-.7616,.2603;1.5355,-1.0806,-1.2506;1.0337,1.2433,-1.572;1.8608,1.7024,-.0813;-1.5227,.7032,-1.5091;-2.3927,.8003,.0242;.8787,.482,2.1248;-.8991,.1054,2.1679; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2940569.1.msa_smp.q/Gau-2627.inp" -scrdir="/work/2940569.1.msa_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 12 1 1 1 1 1 1 1 1 1 1 12.0000000 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 0 0 0 0 0 0 0 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 R18 R19 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 2 6 8 9 3 5 7 4 10 11 5 12 13 6 7 14 15 16 17 1.5396 1.5548 1.0917 1.0887 1.5395 1.6108 1.4863 1.5547 1.0917 1.0888 1.5396 1.0888 1.0917 1.5395 1.4863 1.0887 1.0917 1.0828 1.0828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 6 6 8 1 1 1 3 3 2 2 2 4 4 10 3 3 3 5 5 12 2 2 4 4 6 1 1 1 5 5 14 2 2 5 5 16 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 6 8 9 8 9 9 3 5 7 5 7 4 10 11 10 11 11 5 12 13 12 13 13 4 6 6 7 7 5 14 15 14 15 15 16 17 16 17 17 91.0463 114.9845 112.2907 116.9374 112.8107 108.1281 124.1939 88.9527 112.5401 88.9634 112.5196 91.0404 114.963 112.3159 116.9225 112.822 108.1337 91.0474 112.8067 116.9335 112.2883 114.9825 108.1371 88.9488 88.96 124.2049 112.5293 112.5151 91.0409 112.8275 116.9184 112.3201 114.9561 108.1346 117.1817 117.1861 117.1874 117.1783 114.1461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 6 6 6 8 8 8 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 5 5 5 7 7 7 1 1 3 3 1 1 3 3 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 2 2 2 4 4 4 7 7 7 4 4 6 6 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 3 5 7 3 5 7 3 5 7 5 14 15 5 14 15 5 14 15 4 10 11 4 10 11 4 10 11 4 6 4 6 16 17 16 17 5 12 13 5 12 13 5 12 13 2 6 7 2 6 7 2 6 7 1 14 15 1 14 15 1 14 15 16 17 16 17 -88.0695 -0.035 53.4969 151.3746 -120.5909 -67.059 27.1796 115.2142 168.7461 0.0366 114.8567 -118.8121 118.927 -126.2528 0.0784 -114.7499 0.0702 126.4015 88.005 -151.4657 -27.2592 -0.0239 120.5054 -115.2882 -53.5682 66.9611 -168.8324 -124.2056 0.0353 0.0241 124.265 177.583 36.2567 -36.2378 -177.5641 0.025 -114.7585 118.9126 -118.8325 126.384 0.0552 114.839 0.0555 -126.2734 -0.0239 -88.0512 53.5056 115.2209 27.1936 168.7504 -120.5754 151.3973 -67.0459 -0.035 -115.3065 120.4879 87.9864 -27.2851 -151.4907 -53.5751 -168.8466 66.9478 36.259 177.5823 -177.5637 -36.2404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 155 A 148 A 245 155 307.2886020328 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 6 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00457 0.01001 0.02183 0.03054 0.03105 0.03205 0.03327 0.03536 0.03557 0.03836 0.04880 0.04895 0.04897 0.05148 0.05708 0.05860 0.05974 0.06097 0.06332 0.06400 0.07543 0.07883 0.07973 0.10609 0.10791 0.17568 0.18791 0.19378 0.24202 0.25510 0.25751 0.26062 0.28545 0.28558 0.30031 0.34616 0.34616 0.34619 0.34779 0.34956 0.34957 0.34958 0.35393 0.35657 0.43107 -9.74872929e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.90631 2.94743 2.08215 2.07656 2.90632 2.93327 2.81481 2.94743 2.08215 2.07656 2.90631 2.07656 2.08215 2.90632 2.81481 2.07656 2.08215 2.06651 2.06651 1.56836 2.01881 1.96394 2.04587 1.97068 1.88412 2.19401 1.57323 1.97219 1.57323 1.97218 1.56836 2.01880 1.96395 2.04586 1.97069 1.88412 1.56836 1.97067 2.04587 1.96394 2.01882 1.88412 1.57324 1.57323 2.19401 1.97219 1.97219 1.56836 1.97069 2.04586 1.96395 2.01880 1.88412 2.05416 2.05416 2.05416 2.05416 1.98997 -1.57554 -0.00000 0.97037 2.60593 -2.10171 -1.13134 0.42919 2.00474 2.97510 0.00000 1.99862 -2.07814 2.07816 -2.20641 0.00002 -1.99860 0.00002 2.20645 1.57555 -2.60595 -0.42921 -0.00000 2.10169 -2.00476 -0.97037 1.13133 -2.97512 -2.19402 0.00000 0.00000 2.19403 3.07429 0.58505 -0.58506 -3.07430 0.00000 -1.99860 2.07816 -2.07813 2.20645 0.00003 1.99862 0.00002 -2.20640 -0.00000 -1.57555 0.97037 2.00474 0.42919 2.97510 -2.10171 2.60593 -1.13134 -0.00000 -2.00475 2.10169 1.57555 -0.42920 -2.60594 -0.97037 -2.97512 1.13133 0.58505 3.07429 -3.07430 -0.58506 0.00001 -0.00002 0.00003 0.00003 0.00001 0.00001 0.00002 -0.00002 0.00003 0.00003 0.00001 0.00003 0.00003 0.00001 0.00002 0.00003 0.00003 0.00004 0.00004 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 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 0.00001 -0.00002 -0.00000 0.00008 0.00006 -0.00002 -0.00016 0.00006 -0.00000 0.00008 0.00006 -0.00002 0.00006 0.00008 -0.00002 0.00007 0.00006 0.00008 0.00009 0.00009 -0.00003 -0.00004 -0.00008 0.00009 -0.00014 0.00015 0.00036 0.00003 -0.00011 0.00003 -0.00011 -0.00003 -0.00004 -0.00008 0.00009 -0.00014 0.00015 -0.00003 -0.00014 0.00009 -0.00008 -0.00004 0.00015 0.00003 0.00003 0.00036 -0.00011 -0.00011 -0.00003 -0.00014 0.00009 -0.00008 -0.00004 0.00015 -0.00002 -0.00002 -0.00002 -0.00002 0.00009 -0.00003 0.00001 0.00011 -0.00011 -0.00007 0.00004 -0.00021 -0.00017 -0.00006 -0.00001 -0.00014 0.00003 -0.00005 -0.00018 -0.00001 0.00012 -0.00001 0.00015 0.00005 0.00014 0.00024 0.00001 0.00009 0.00019 -0.00009 -0.00001 0.00009 -0.00036 -0.00001 -0.00001 0.00034 -0.00010 -0.00021 0.00020 0.00009 -0.00001 0.00012 -0.00005 0.00003 0.00016 -0.00001 -0.00014 -0.00001 -0.00018 0.00001 -0.00003 0.00011 -0.00017 -0.00021 -0.00007 -0.00007 -0.00011 0.00003 0.00001 0.00019 0.00009 0.00005 0.00024 0.00013 -0.00009 0.00009 -0.00001 -0.00021 -0.00010 0.00009 0.00020 0.00003 -0.00007 -0.00000 0.00002 0.00003 -0.00000 0.00003 -0.00007 -0.00000 0.00002 0.00003 0.00002 -0.00000 0.00003 0.00003 0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00003 0.00004 0.00004 0.00000 -0.00005 0.00006 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00003 0.00005 -0.00000 -0.00005 0.00001 0.00000 0.00004 0.00004 -0.00003 -0.00005 -0.00002 -0.00001 0.00006 -0.00002 -0.00004 0.00001 -0.00000 0.00005 0.00003 -0.00002 -0.00005 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00005 -0.00007 -0.00006 0.00001 -0.00001 0.00000 0.00002 0.00006 0.00003 0.00000 0.00004 0.00001 -0.00003 0.00000 -0.00003 -0.00004 0.00002 -0.00005 -0.00002 0.00004 -0.00003 -0.00004 0.00002 -0.00004 -0.00003 0.00002 0.00002 0.00008 0.00001 -0.00000 0.00004 0.00002 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00006 0.00000 0.00004 -0.00002 -0.00000 -0.00002 -0.00000 0.00002 0.00000 -0.00007 -0.00005 -0.00006 -0.00002 -0.00003 0.00004 -0.00005 -0.00005 0.00001 -0.00004 -0.00004 0.00002 -0.00000 0.00001 0.00002 0.00004 0.00002 -0.00008 0.00008 0.00009 0.00001 -0.00016 0.00010 -0.00008 0.00008 0.00009 0.00002 0.00009 0.00008 0.00001 0.00010 0.00009 0.00008 0.00010 0.00010 -0.00001 -0.00008 -0.00004 0.00013 -0.00013 0.00010 0.00041 0.00001 -0.00014 0.00002 -0.00015 -0.00002 -0.00006 -0.00006 0.00014 -0.00014 0.00010 -0.00001 -0.00013 0.00013 -0.00004 -0.00008 0.00010 0.00001 0.00002 0.00041 -0.00014 -0.00015 -0.00001 -0.00014 0.00014 -0.00006 -0.00006 0.00010 -0.00002 -0.00003 -0.00003 -0.00002 0.00010 -0.00005 -0.00001 0.00009 -0.00017 -0.00013 -0.00003 -0.00020 -0.00017 -0.00006 0.00001 -0.00008 0.00005 -0.00005 -0.00014 -0.00001 0.00009 -0.00001 0.00013 0.00002 0.00016 0.00019 -0.00001 0.00013 0.00016 -0.00013 0.00001 0.00005 -0.00040 0.00001 0.00001 0.00043 -0.00009 -0.00021 0.00024 0.00011 0.00001 0.00009 -0.00005 0.00005 0.00013 -0.00001 -0.00008 -0.00001 -0.00014 -0.00001 -0.00004 0.00009 -0.00017 -0.00020 -0.00006 -0.00014 -0.00017 -0.00003 -0.00001 0.00016 0.00012 0.00001 0.00019 0.00015 -0.00013 0.00005 0.00001 -0.00021 -0.00009 0.00011 0.00024 2.90633 2.94735 2.08223 2.07664 2.90633 2.93311 2.81491 2.94735 2.08223 2.07664 2.90633 2.07664 2.08223 2.90633 2.81490 2.07664 2.08223 2.06661 2.06661 1.56835 2.01874 1.96390 2.04600 1.97054 1.88421 2.19442 1.57324 1.97204 1.57325 1.97203 1.56834 2.01874 1.96390 2.04600 1.97055 1.88421 1.56835 1.97054 2.04600 1.96390 2.01874 1.88421 1.57325 1.57325 2.19442 1.97204 1.97203 1.56834 1.97055 2.04600 1.96390 2.01874 1.88421 2.05414 2.05413 2.05413 2.05414 1.99008 -1.57559 -0.00001 0.97046 2.60576 -2.10184 -1.13137 0.42899 2.00457 2.97504 0.00001 1.99854 -2.07808 2.07811 -2.20655 0.00001 -1.99851 0.00001 2.20658 1.57556 -2.60579 -0.42902 -0.00001 2.10182 -2.00460 -0.97049 1.13134 -2.97507 -2.19442 0.00001 0.00001 2.19445 3.07420 0.58484 -0.58482 -3.07419 0.00001 -1.99851 2.07811 -2.07808 2.20658 0.00002 1.99854 0.00002 -2.20655 -0.00001 -1.57559 0.97046 2.00457 0.42899 2.97504 -2.10185 2.60576 -1.13137 -0.00001 -2.00459 2.10182 1.57556 -0.42902 -2.60579 -0.97049 -2.97507 1.13134 0.58484 3.07420 -3.07419 -0.58482 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000012 0.000556 0.000168 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.361604e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 2 6 8 9 3 5 7 4 10 11 5 12 13 6 7 14 15 16 17 1.538 1.5597 1.1018 1.0989 1.538 1.5522 1.4895 1.5597 1.1018 1.0989 1.538 1.0989 1.1018 1.538 1.4895 1.0989 1.1018 1.0936 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 8 1 1 1 3 3 2 2 2 4 4 10 3 3 3 5 5 12 2 2 4 4 6 1 1 1 5 5 14 2 2 5 5 16 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 6 8 9 8 9 9 3 5 7 5 7 4 10 11 10 11 11 5 12 13 12 13 13 4 6 6 7 7 5 14 15 14 15 15 16 17 16 17 17 89.8605 115.6695 112.5252 117.2197 112.9114 107.9519 125.7077 90.1396 112.998 90.1394 112.9978 89.8605 115.6685 112.5262 117.2191 112.9121 107.9519 89.8604 112.9113 117.2197 112.5252 115.6696 107.9519 90.1397 90.1395 125.7076 112.998 112.9979 89.8604 112.912 117.2191 112.5262 115.6686 107.9519 117.6945 117.6948 117.6949 117.6946 114.017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 6 6 6 8 8 8 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 5 5 5 7 7 7 1 1 3 3 1 1 3 3 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 2 2 2 4 4 4 7 7 7 4 4 6 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 3 5 7 3 5 7 3 5 7 5 14 15 5 14 15 5 14 15 4 10 11 4 10 11 4 10 11 4 6 4 6 16 17 16 17 5 12 13 5 12 13 5 12 13 2 6 7 2 6 7 2 6 7 1 14 15 1 14 15 1 14 15 16 17 16 -90.2721 0.0 55.5978 149.3089 -120.4191 -64.8212 24.591 114.863 170.4609 0.0 114.5125 -119.0685 119.0697 -126.4178 0.0013 -114.5114 0.0011 126.4202 90.2721 -149.3099 -24.592 -0.0001 120.4179 -114.8641 -55.5978 64.8202 -170.4619 -125.7083 0.0 0.0001 125.7084 176.1437 33.5209 -33.5216 -176.1444 0.0001 -114.5113 119.0698 -119.0683 126.4204 0.0015 114.5127 0.0013 -126.4176 -0.0001 -90.2723 55.5978 114.8629 24.5907 170.4608 -120.4191 149.3086 -64.8212 0.0 -114.8639 120.4181 90.2724 -24.5915 -149.3095 -55.5978 -170.4617 64.8203 33.5206 176.1437 -176.1445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0100384880 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17/rA:17nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-1.1664,-1.0881,-.2519;.1665,-.7357,.4332;1.4948,-.5242,-.3157;1.1703,.982,-.5239;-.1696,.8249,.2181;-1.4912,.4182,-.4587;-.0074,.2139,1.5632;-1.8619,-1.6643,.3613;-1.0203,-1.6211,-1.19;2.3913,-.7616,.2603;1.5355,-1.0806,-1.2506;1.0337,1.2433,-1.572;1.8608,1.7024,-.0813;-1.5227,.7032,-1.5091;-2.3926,.8003,.0242;.8787,.482,2.1249;-.8991,.1054,2.1679; 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4.4757399 2.9040948 2.8946101 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= 155 155 155 155 155 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= 155 155 155 155 155 MxSgAt= 17 MxSgA2= 17. 1 3.55376217e-05 -2.12336934e-01 1.21160726e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003449146 0.006757660 0.002154243 -0.003148464 0.014250217 -0.004066274 -0.005776550 0.004802428 0.002327585 -0.003515910 -0.005949610 0.003816796 0.003182993 -0.014835535 -0.000020622 0.005771512 -0.003996699 0.003597564 0.000009975 -0.000720847 -0.005341301 -0.004436395 -0.003737348 0.003584641 0.000844186 -0.003509853 -0.005711890 0.005728696 -0.001580369 0.003332045 0.000394191 -0.003608445 -0.005675852 -0.000773155 0.001855191 -0.006438175 0.004412018 0.004586091 0.002489991 -0.000337091 0.001952652 -0.006455856 -0.005759590 0.002411075 0.002730954 0.006031826 0.001943324 0.004689730 -0.006077390 -0.000619933 0.004986421 0.014835535 0.004910844 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) Closed 1 1 1 -272.371803863364 -272.371804996902 -0.000001133538 -272.371805064677 -0.000000067775 -272.371805070979 -0.000000006302 -272.371805072159 -0.000000001180 -272.371805072221 -0.000000000062 -272.371805072236 -0.000000000015 -272.371805072232 0.000000000004 -272.371805072 8 2.690417226578e+02 -1.242965459263e+03 3.944820554282e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147432509 LenY= 2147408043 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. (Enter /u/local/apps/gaussian/16_sse4/l716.exe) PT993.900S Tue Apr 23 17:09:54 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C C C C H H H H H H H H H H 0.097918 -0.352090 0.097767 0.097898 -0.352025 0.097734 0.027709 0.031397 0.018493 0.031418 0.018514 0.018495 0.031407 0.018526 0.031432 0.042707 0.042701 -0.00000 -10.30511 -10.30023 -10.30020 -10.30017 -10.30015 -10.29465 -10.29459 -1.02324 -0.85781 -0.81214 -0.75500 -0.68986 -0.66689 -0.58483 -0.56013 -0.55013 -0.51160 -0.48905 -0.48428 -0.47021 -0.46869 -0.43366 -0.40817 -0.38288 -0.36231 -0.27889 0.13235 0.13977 0.15578 0.16319 0.18172 0.19822 0.19892 0.21723 0.22073 0.23040 0.24044 0.27673 0.27741 0.29487 0.33319 0.34457 0.35217 0.39352 0.44443 0.46652 0.47839 0.50347 0.54198 0.57151 0.57169 0.58515 0.63784 0.64360 0.64419 0.67245 0.70387 0.71937 0.72020 0.72582 0.73012 0.73834 0.75287 0.75341 0.75508 0.77566 0.78455 0.79059 0.79531 0.80245 0.82376 0.83594 0.84453 0.85685 0.94176 0.94614 0.98628 1.06694 1.13095 1.13809 1.19989 1.25978 1.32701 1.34971 1.40115 1.48519 1.53844 1.58103 1.60336 1.63022 1.65187 1.68102 1.70285 1.73697 1.75856 1.76578 1.80456 1.83231 1.84101 1.86355 1.87768 1.88264 1.88642 1.90060 1.90264 1.90914 1.92392 1.95820 1.97990 1.99391 2.00431 2.01358 2.06193 2.12232 2.15474 2.15902 2.17166 2.25245 2.25948 2.26031 2.31245 2.36393 2.37223 2.38523 2.42032 2.45562 2.50411 2.51407 2.56864 2.59064 2.61095 2.69413 2.74381 2.77473 2.84839 2.87107 2.90513 2.93711 2.96081 2.96559 2.98242 3.00295 3.00506 3.03200 3.05279 3.18582 3.18594 3.20914 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C C C C H H H H H H H H H H 0.088744 -0.335594 0.088741 0.088745 -0.335595 0.088742 -0.000419 0.034569 0.021483 0.034568 0.021485 0.021483 0.034569 0.021484 0.034568 0.046214 0.046214 -0.00000 -1.94383811e-08 -2.11844559e-01 -8.36247077e-07 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 -0.5385 -0.0000 0.5385 -42.4242 -41.7881 -46.2037 -0.0000 0.0000 0.0000 1.0478 1.6839 -2.7317 -0.0000 0.0000 0.0000 -0.0000 -1.5382 -0.0001 0.0000 3.3692 0.0000 0.0000 -3.3200 0.0000 -0.0000 -403.4181 -214.5390 -225.4940 -0.0000 -0.0003 0.0000 0.0001 -0.0001 0.0001 -101.1339 -101.3890 -74.5488 0.0000 0.0003 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(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 -272.3718051 6.312E-9 2.901E-5 0.6567106,-1.8498547,1.1931441,0.5677586,-0.0804832,0.4269654 C01 [X(C7H10)] 0.0009955 -0.0287079 -0.209888 -0.000023433 0.000064282 0.000018130 0.000010651 -0.000053987 -0.000048240 -0.000003006 0.000068595 0.000021429 0.000023262 -0.000057160 0.000034694 -0.000010197 0.000039622 -0.000060970 0.000002762 -0.000060734 0.000039029 0.000000003 0.000000795 0.000007812 -0.000010471 -0.000018277 0.000024377 0.000010198 -0.000007974 -0.000030792 0.000018971 -0.000012749 0.000023240 -0.000008447 -0.000011385 -0.000030151 -0.000009913 -0.000000613 -0.000031745 0.000010282 0.000024232 0.000018734 0.000008718 0.000002961 -0.000032025 -0.000019191 0.000018467 0.000018880 0.000035379 0.000009963 0.000012886 -0.000035567 -0.000006038 0.000014713 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17/rA:17nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-1.1738,-1.0923,-.2509;.1605,-.7098,.4114;1.503,-.5248,-.3158;1.1775,.9863,-.5241;-.1634,.794,.2041;-1.4993,.4188,-.4591;-.0074,.2144,1.5674;-1.8676,-1.6756,.3755;-1.0343,-1.6342,-1.1966;2.402,-.7703,.272;1.5515,-1.0859,-1.2594;1.0475,1.2541,-1.5818;1.8662,1.7173,-.0709;-1.5383,.7059,-1.5191;-2.4034,.812,.0327;.8868,.4853,2.1356;-.9072,.1049,2.1791; Gaussian 16 GINC-N7062 HUILINGS Title Card Required ES64L-G16RevA.03 45 C1[X(C7H10)] 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 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17/rA:17nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-1.1738,-1.0923,-.2509;.1605,-.7098,.4114;1.503,-.5248,-.3158;1.1775,.9863,-.5241;-.1634,.794,.2041;-1.4993,.4188,-.4591;-.0074,.2144,1.5674;-1.8676,-1.6756,.3755;-1.0343,-1.6342,-1.1966;2.402,-.7703,.272;1.5515,-1.0859,-1.2594;1.0475,1.2541,-1.5818;1.8662,1.7173,-.0709;-1.5383,.7059,-1.5191;-2.4034,.812,.0327;.8868,.4853,2.1356;-.9072,.1049,2.1791; 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 12 1 1 1 1 1 1 1 1 1 1 12.0000000 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 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 3.6000000 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 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "/work/2940569.1.msa_smp.q/Gau-2628.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 2 6 8 9 3 5 7 4 10 11 5 12 13 6 7 14 15 16 17 1.538 1.5597 1.1018 1.0989 1.538 1.5522 1.4895 1.5597 1.1018 1.0989 1.538 1.0989 1.1018 1.538 1.4895 1.0989 1.1018 1.0936 1.0936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 6 6 8 1 1 1 3 3 2 2 2 4 4 10 3 3 3 5 5 12 2 2 4 4 6 1 1 1 5 5 14 2 2 5 5 16 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 6 8 9 8 9 9 3 5 7 5 7 4 10 11 10 11 11 5 12 13 12 13 13 4 6 6 7 7 5 14 15 14 15 15 16 17 16 17 17 89.8605 115.6695 112.5252 117.2197 112.9114 107.9519 125.7077 90.1396 112.998 90.1394 112.9978 89.8605 115.6685 112.5262 117.2191 112.9121 107.9519 89.8604 112.9113 117.2197 112.5252 115.6696 107.9519 90.1397 90.1395 125.7076 112.998 112.9979 89.8604 112.912 117.2191 112.5262 115.6686 107.9519 117.6945 117.6948 117.6949 117.6946 114.017 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 6 6 6 8 8 8 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 5 5 5 7 7 7 1 1 3 3 1 1 3 3 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 2 2 2 4 4 4 7 7 7 4 4 6 6 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 3 5 7 3 5 7 3 5 7 5 14 15 5 14 15 5 14 15 4 10 11 4 10 11 4 10 11 4 6 4 6 16 17 16 17 5 12 13 5 12 13 5 12 13 2 6 7 2 6 7 2 6 7 1 14 15 1 14 15 1 14 15 16 17 16 17 -90.2721 0.0 55.5978 149.3089 -120.4191 -64.8212 24.591 114.863 170.4609 0.0 114.5125 -119.0685 119.0697 -126.4178 0.0013 -114.5114 0.0011 126.4202 90.2721 -149.3099 -24.592 -0.0001 120.4179 -114.8641 -55.5978 64.8202 -170.4619 -125.7083 0.0 0.0001 125.7084 176.1437 33.5209 -33.5216 -176.1444 0.0001 -114.5113 119.0698 -119.0683 126.4204 0.0015 114.5127 0.0013 -126.4176 -0.0001 -90.2723 55.5978 114.8629 24.5907 170.4608 -120.4191 149.3086 -64.8212 0.0 -114.8639 120.4181 90.2724 -24.5915 -149.3095 -55.5978 -170.4617 64.8203 33.5206 176.1437 -176.1445 -33.5214 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00240 0.00438 0.01834 0.01898 0.01932 0.02520 0.02832 0.03231 0.03352 0.03364 0.04014 0.04155 0.04313 0.04372 0.04590 0.04755 0.04855 0.05065 0.05162 0.05900 0.06722 0.06959 0.07218 0.07285 0.09243 0.14874 0.15644 0.15816 0.21355 0.22065 0.22951 0.23923 0.28063 0.28976 0.29961 0.33688 0.33754 0.33853 0.33928 0.34436 0.34460 0.34596 0.34682 0.35877 0.35882 Angle between quadratic step and forces= 43.92 degrees. 1 2 0.00017772 0.00000003 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.90631 2.94743 2.08215 2.07656 2.90632 2.93327 2.81481 2.94743 2.08215 2.07656 2.90631 2.07656 2.08215 2.90632 2.81481 2.07656 2.08215 2.06651 2.06651 1.56836 2.01881 1.96394 2.04587 1.97068 1.88412 2.19401 1.57323 1.97219 1.57323 1.97218 1.56836 2.01880 1.96395 2.04586 1.97069 1.88412 1.56836 1.97067 2.04587 1.96394 2.01882 1.88412 1.57324 1.57323 2.19401 1.97219 1.97219 1.56836 1.97069 2.04586 1.96395 2.01880 1.88412 2.05416 2.05416 2.05416 2.05416 1.98997 -1.57554 -0.00000 0.97037 2.60593 -2.10171 -1.13134 0.42919 2.00474 2.97510 0.00000 1.99862 -2.07814 2.07816 -2.20641 0.00002 -1.99860 0.00002 2.20645 1.57555 -2.60595 -0.42921 -0.00000 2.10169 -2.00476 -0.97037 1.13133 -2.97512 -2.19402 0.00000 0.00000 2.19403 3.07429 0.58505 -0.58506 -3.07430 0.00000 -1.99860 2.07816 -2.07813 2.20645 0.00003 1.99862 0.00002 -2.20640 -0.00000 -1.57555 0.97037 2.00474 0.42919 2.97510 -2.10171 2.60593 -1.13134 -0.00000 -2.00475 2.10169 1.57555 -0.42920 -2.60594 -0.97037 -2.97512 1.13133 0.58505 3.07429 -3.07430 -0.58506 0.00001 -0.00002 0.00003 0.00003 0.00001 0.00001 0.00002 -0.00002 0.00003 0.00003 0.00001 0.00003 0.00003 0.00001 0.00002 0.00003 0.00003 0.00004 0.00004 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 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 0.00001 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 0.00002 -0.00012 0.00009 0.00009 0.00001 0.00004 0.00011 -0.00012 0.00009 0.00009 0.00002 0.00009 0.00009 0.00001 0.00011 0.00009 0.00009 0.00010 0.00010 0.00003 -0.00011 -0.00004 0.00014 -0.00011 0.00006 0.00042 -0.00003 -0.00018 -0.00002 -0.00018 0.00003 -0.00009 -0.00005 0.00016 -0.00012 0.00006 0.00003 -0.00011 0.00014 -0.00004 -0.00011 0.00006 -0.00003 -0.00003 0.00042 -0.00019 -0.00018 0.00003 -0.00012 0.00015 -0.00005 -0.00009 0.00006 -0.00003 -0.00004 -0.00004 -0.00004 0.00011 0.00005 0.00000 0.00006 -0.00010 -0.00015 -0.00009 -0.00007 -0.00012 -0.00006 -0.00000 -0.00007 0.00004 -0.00007 -0.00014 -0.00002 0.00005 -0.00002 0.00009 -0.00005 0.00012 0.00009 0.00000 0.00017 0.00013 -0.00006 0.00011 0.00008 -0.00042 -0.00000 -0.00000 0.00042 -0.00006 -0.00015 0.00016 0.00007 -0.00000 0.00005 -0.00007 0.00004 0.00009 -0.00003 -0.00007 -0.00002 -0.00014 0.00000 0.00005 0.00006 -0.00011 -0.00006 -0.00006 -0.00015 -0.00010 -0.00009 0.00000 0.00013 0.00017 -0.00005 0.00008 0.00011 -0.00006 0.00007 0.00011 -0.00015 -0.00006 0.00008 0.00016 0.00002 -0.00012 0.00009 0.00009 0.00001 0.00004 0.00011 -0.00012 0.00009 0.00009 0.00002 0.00009 0.00009 0.00001 0.00011 0.00009 0.00009 0.00010 0.00010 0.00003 -0.00011 -0.00004 0.00014 -0.00011 0.00006 0.00042 -0.00003 -0.00018 -0.00002 -0.00018 0.00003 -0.00009 -0.00005 0.00016 -0.00012 0.00006 0.00003 -0.00011 0.00014 -0.00004 -0.00011 0.00006 -0.00003 -0.00003 0.00042 -0.00019 -0.00018 0.00003 -0.00012 0.00015 -0.00005 -0.00009 0.00006 -0.00003 -0.00004 -0.00004 -0.00004 0.00011 0.00005 0.00000 0.00006 -0.00010 -0.00015 -0.00009 -0.00007 -0.00012 -0.00006 -0.00000 -0.00007 0.00004 -0.00007 -0.00014 -0.00002 0.00005 -0.00002 0.00009 -0.00005 0.00012 0.00009 0.00000 0.00017 0.00013 -0.00006 0.00011 0.00008 -0.00042 -0.00000 -0.00000 0.00042 -0.00006 -0.00015 0.00016 0.00007 -0.00000 0.00005 -0.00007 0.00004 0.00009 -0.00003 -0.00007 -0.00002 -0.00014 0.00000 0.00005 0.00006 -0.00011 -0.00006 -0.00006 -0.00015 -0.00010 -0.00009 0.00000 0.00013 0.00017 -0.00005 0.00008 0.00011 -0.00006 0.00007 0.00011 -0.00015 -0.00006 0.00008 0.00016 2.90633 2.94731 2.08224 2.07665 2.90633 2.93330 2.81492 2.94731 2.08224 2.07665 2.90633 2.07665 2.08224 2.90633 2.81492 2.07665 2.08224 2.06661 2.06661 1.56839 2.01871 1.96390 2.04601 1.97057 1.88418 2.19443 1.57321 1.97200 1.57321 1.97200 1.56839 2.01871 1.96390 2.04601 1.97057 1.88418 1.56839 1.97057 2.04601 1.96390 2.01871 1.88418 1.57321 1.57321 2.19443 1.97200 1.97200 1.56839 1.97057 2.04601 1.96390 2.01871 1.88418 2.05412 2.05412 2.05412 2.05412 1.99008 -1.57550 -0.00000 0.97042 2.60583 -2.10186 -1.13144 0.42912 2.00462 2.97505 0.00000 1.99855 -2.07809 2.07809 -2.20654 0.00000 -1.99855 0.00000 2.20654 1.57550 -2.60583 -0.42912 -0.00000 2.10186 -2.00462 -0.97042 1.13144 -2.97505 -2.19444 0.00000 0.00000 2.19444 3.07423 0.58490 -0.58490 -3.07423 0.00000 -1.99855 2.07809 -2.07809 2.20654 0.00000 1.99855 0.00000 -2.20654 -0.00000 -1.57550 0.97042 2.00462 0.42912 2.97505 -2.10186 2.60583 -1.13144 -0.00000 -2.00462 2.10186 1.57550 -0.42912 -2.60583 -0.97042 -2.97505 1.13144 0.58490 3.07423 -3.07423 -0.58490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000012 0.000630 0.000178 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.488780e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 2 6 8 9 3 5 7 4 10 11 5 12 13 6 7 14 15 16 17 1.538 1.5597 1.1018 1.0989 1.538 1.5522 1.4895 1.5597 1.1018 1.0989 1.538 1.0989 1.1018 1.538 1.4895 1.0989 1.1018 1.0936 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 8 1 1 1 3 3 2 2 2 4 4 10 3 3 3 5 5 12 2 2 4 4 6 1 1 1 5 5 14 2 2 5 5 16 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 6 8 9 8 9 9 3 5 7 5 7 4 10 11 10 11 11 5 12 13 12 13 13 4 6 6 7 7 5 14 15 14 15 15 16 17 16 17 17 89.8605 115.6695 112.5252 117.2197 112.9114 107.9519 125.7077 90.1396 112.998 90.1394 112.9978 89.8605 115.6685 112.5262 117.2191 112.9121 107.9519 89.8604 112.9113 117.2197 112.5252 115.6696 107.9519 90.1397 90.1395 125.7076 112.998 112.9979 89.8604 112.912 117.2191 112.5262 115.6686 107.9519 117.6945 117.6948 117.6949 117.6946 114.017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 6 6 6 8 8 8 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 5 5 5 7 7 7 1 1 3 3 1 1 3 3 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 2 2 2 4 4 4 7 7 7 4 4 6 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 3 5 7 3 5 7 3 5 7 5 14 15 5 14 15 5 14 15 4 10 11 4 10 11 4 10 11 4 6 4 6 16 17 16 17 5 12 13 5 12 13 5 12 13 2 6 7 2 6 7 2 6 7 1 14 15 1 14 15 1 14 15 16 17 16 -90.2721 0.0 55.5978 149.3089 -120.4191 -64.8212 24.591 114.863 170.4609 0.0 114.5125 -119.0685 119.0697 -126.4178 0.0013 -114.5114 0.0011 126.4202 90.2721 -149.3099 -24.592 -0.0001 120.4179 -114.8641 -55.5978 64.8202 -170.4619 -125.7083 0.0 0.0001 125.7084 176.1437 33.5209 -33.5216 -176.1444 0.0001 -114.5113 119.0698 -119.0683 126.4204 0.0015 114.5127 0.0013 -126.4176 -0.0001 -90.2723 55.5978 114.8629 24.5907 170.4608 -120.4191 149.3086 -64.8212 0.0 -114.8639 120.4181 90.2724 -24.5915 -149.3095 -55.5978 -170.4617 64.8203 33.5206 176.1437 -176.1445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 155 A 148 A 148 245 155 26 26 307.0798976869 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 -0.0100215821 0.000000 1.537955 0.000000 2.737087 1.537958 0.000000 3.150292 2.187767 1.559710 0.000000 2.187766 1.552217 2.187764 1.537954 0.000000 1.559710 2.187765 3.150291 2.737085 1.537957 0.000000 2.524690 1.489533 2.524690 2.524690 1.489532 2.524691 0.000000 1.101826 2.246647 3.628166 4.143477 3.005497 2.284479 2.907419 0.000000 1.098867 2.206278 2.905938 3.494517 2.935429 2.230399 3.480146 1.779856 0.000000 3.628158 2.246638 1.101826 2.284470 3.005479 4.143466 2.907396 4.365787 3.835522 0.000000 2.905960 2.206294 1.098867 2.230409 2.935444 3.494540 3.480156 3.835541 2.644063 1.779856 0.000000 3.494515 2.935430 2.230399 1.098867 2.206278 2.905935 3.480146 4.573063 3.581149 3.060978 2.415316 0.000000 4.143477 3.005500 2.284479 1.101826 2.246648 3.628164 2.907420 5.064888 4.573065 2.567658 3.060980 1.779856 0.000000 2.230408 2.935444 3.494537 2.905955 2.206292 1.098867 3.480155 3.060980 2.415314 4.573079 3.581197 2.644056 3.835536 0.000000 2.284471 3.005483 4.143467 3.628157 2.246638 1.101826 2.907399 2.567660 3.060978 5.064862 4.573083 3.835518 4.365785 1.779856 0.000000 3.525640 2.220050 2.721972 2.721977 2.220055 3.525644 1.093550 3.918440 4.391614 2.710215 3.799470 3.799474 2.710252 4.391630 3.918427 0.000000 2.721977 2.220055 3.525644 3.525640 2.220051 2.721975 1.093550 2.710250 3.799473 3.918423 4.391630 4.391614 3.918442 3.799473 2.710222 1.834434 0.000000 C7H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17/rA:17nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:1.3685,-.4525,-.7799;0,.2492,-.7761;-1.3685,-.4525,-.7799;-1.3685,-.4525,.7799;0,.2492,.7761;1.3685,-.4525,.7799;0,1.5205,0;2.1829,.0923,-1.2838;1.322,-1.4636,-1.2077;-2.1829,.0924,-1.2838;-1.322,-1.4636,-1.2077;-1.322,-1.4636,1.2076;-2.1829,.0923,1.2838;1.322,-1.4636,1.2076;2.1829,.0923,1.2838;-.9172,2.116,0;.9172,2.116,0; 4.4757399 2.9040948 2.8946101 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= 155 155 155 155 155 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -272.371805072231 -272.371805072 1 2.690417225730e+02 -1.242965458525e+03 3.944820547750e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147432509 LenY= 2147408043 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. 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: Closed 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. 5018 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=129412387. 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= 11026 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= 5.87D-15 1.85D-09 XBig12= 2.74D+01 2.12D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.87D-15 1.85D-09 XBig12= 4.92D+00 5.57D-01. 51 vectors produced by pass 2 Test12= 5.87D-15 1.85D-09 XBig12= 1.00D-01 8.14D-02. 51 vectors produced by pass 3 Test12= 5.87D-15 1.85D-09 XBig12= 5.45D-04 4.70D-03. 51 vectors produced by pass 4 Test12= 5.87D-15 1.85D-09 XBig12= 4.70D-06 4.41D-04. 51 vectors produced by pass 5 Test12= 5.87D-15 1.85D-09 XBig12= 2.47D-08 2.55D-05. 36 vectors produced by pass 6 Test12= 5.87D-15 1.85D-09 XBig12= 1.10D-10 2.12D-06. 5 vectors produced by pass 7 Test12= 5.87D-15 1.85D-09 XBig12= 4.01D-13 1.01D-07. 3 vectors produced by pass 8 Test12= 5.87D-15 1.85D-09 XBig12= 1.96D-15 9.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 350 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.620 -0.000 65.383 0.000 0.000 62.766 72.857 -0.000 72.245 -0.000 -0.000 75.006 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) PT871.400S Tue Apr 23 17:12:05 2024 -10.30511 -10.30023 -10.30020 -10.30017 -10.30015 -10.29465 -10.29459 -1.02324 -0.85781 -0.81214 -0.75500 -0.68986 -0.66689 -0.58483 -0.56013 -0.55013 -0.51160 -0.48905 -0.48428 -0.47021 -0.46869 -0.43366 -0.40817 -0.38288 -0.36231 -0.27889 0.13235 0.13977 0.15578 0.16319 0.18172 0.19822 0.19892 0.21723 0.22073 0.23040 0.24044 0.27673 0.27741 0.29487 0.33319 0.34457 0.35217 0.39352 0.44443 0.46652 0.47839 0.50347 0.54198 0.57151 0.57169 0.58515 0.63784 0.64360 0.64419 0.67245 0.70387 0.71937 0.72020 0.72582 0.73012 0.73834 0.75287 0.75341 0.75508 0.77566 0.78455 0.79059 0.79531 0.80245 0.82376 0.83594 0.84453 0.85685 0.94176 0.94614 0.98628 1.06694 1.13095 1.13809 1.19989 1.25978 1.32701 1.34971 1.40115 1.48519 1.53844 1.58103 1.60336 1.63022 1.65187 1.68102 1.70285 1.73697 1.75856 1.76578 1.80456 1.83231 1.84101 1.86355 1.87768 1.88264 1.88642 1.90060 1.90264 1.90914 1.92392 1.95820 1.97990 1.99391 2.00431 2.01358 2.06193 2.12232 2.15474 2.15902 2.17166 2.25245 2.25948 2.26031 2.31245 2.36393 2.37223 2.38523 2.42032 2.45562 2.50411 2.51407 2.56864 2.59064 2.61095 2.69413 2.74381 2.77473 2.84839 2.87107 2.90513 2.93711 2.96081 2.96559 2.98242 3.00295 3.00506 3.03200 3.05279 3.18582 3.18594 3.20914 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C C C C H H H H H H H H H H 0.088744 -0.335594 0.088741 0.088745 -0.335595 0.088742 -0.000419 0.034569 0.021483 0.034568 0.021485 0.021483 0.034569 0.021484 0.034568 0.046214 0.046214 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 C C C C C C C 0.144795 -0.335594 0.144794 0.144796 -0.335595 0.144795 0.092010 0.00000 -1.90244246e-08 -2.11844514e-01 -7.32713087e-07 7.16202991e+01 -8.47226129e-07 6.53830505e+01 1.89200730e-07 1.33660492e-05 6.27662877e+01 -32.9045 -11.5373 0.0004 0.0004 0.0005 14.8284 175.7331 301.5543 324.9561 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 175.7301 301.5537 324.9561 446.9043 546.0962 658.2744 743.7780 746.6364 753.0579 774.8194 833.1709 921.4239 936.2884 940.1011 946.9404 955.6889 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