Gaussian 16 GINC-N7637 HUILINGS Title Card Required ES64L-G16RevA.03 23-Apr-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 14 14 19 20 115 (5D, 7F) def2SVP 36 36 36 36 36 36 36 36 C1[X(C5H9)] C1[X(C5H9)] C1[X(C5H9)] C1[X(C5H9)] C1[X(C5H9)] C1[X(C5H9)] C1[X(C5H9)] C1[X(C5H9)] UwB97XD def2SVP FOpt #popt freq wb97xd def2svp 60.0535 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14nC0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-1.5266,-.7062,.1679;-1.0219,.6763,.4424;.2254,.3349,-.4338;1.5811,.5105,.2178;-.2983,-1.1298,-.5758;-2.4179,-1.2351,.4725;-.7723,.8779,1.4917;-1.6423,1.5067,.0917;.1937,.8607,-1.3887;2.3782,.1115,-.4128;1.6181,-.0138,1.1754;1.7967,1.5643,.405;-.4407,-1.4921,-1.5985;.3269,-1.8658,-.0548; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2940552.1.pod_smp.q/Gau-17950.inp" -scrdir="/work/2940552.1.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 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 2 5 6 3 7 8 4 5 9 10 11 12 13 14 1.4971 1.4971 1.0803 1.5621 1.0973 1.0943 1.5144 1.562 1.0906 1.0918 1.0924 1.0918 1.0943 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 1 3 3 7 2 2 2 4 4 5 3 3 3 10 10 11 1 1 1 3 3 13 1 1 1 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 6 6 3 7 8 7 8 8 4 5 9 5 9 9 10 11 12 11 12 12 3 13 14 13 14 14 94.3476 132.7296 132.7277 87.967 114.9412 116.8032 113.2588 116.027 107.2167 116.6267 89.3226 111.26 116.6133 110.2969 111.2684 111.2645 110.5993 111.2501 107.8297 107.9176 107.8314 87.9715 116.8193 114.9227 116.0412 113.25 107.2107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 2 2 2 6 6 6 1 1 1 7 7 7 8 8 8 2 2 2 5 5 5 9 9 9 2 2 2 4 4 4 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 5 5 5 5 5 5 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 3 7 8 3 7 8 3 13 14 3 13 14 4 5 9 4 5 9 4 5 9 10 11 12 10 11 12 10 11 12 1 13 14 1 13 14 1 13 14 4.8415 -109.9467 123.1351 -179.8912 65.3206 -61.5976 -4.8417 -123.1578 109.9357 179.8908 61.5747 -65.3318 -124.3109 -4.6266 107.9955 -7.9501 111.7342 -135.6437 116.6897 -123.6261 -11.0039 171.6172 51.7974 -68.015 67.9425 -51.8772 -171.6897 -60.2203 179.96 60.1476 4.6268 123.6501 -111.7142 124.3228 -116.6539 7.9818 -107.9876 11.0357 135.6715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 120 A 115 A 188 120 175.9314879991 14 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 7 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00575 0.00661 0.02555 0.03535 0.03807 0.04996 0.05206 0.05599 0.05618 0.05675 0.05714 0.06149 0.06467 0.07511 0.08523 0.10553 0.15949 0.16000 0.16000 0.16123 0.19963 0.24956 0.25678 0.30528 0.31409 0.32302 0.33984 0.34012 0.34317 0.34325 0.34554 0.34603 0.34790 0.35071 0.36790 -1.73146229e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 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 2.82828 2.82828 2.06365 2.94669 2.09354 2.08923 2.86750 2.94669 2.08064 2.08126 2.08324 2.08126 2.08924 2.09353 1.64689 2.31814 2.31814 1.53579 2.01191 2.03449 1.98734 2.02170 1.86425 2.03651 1.56208 1.94362 2.03653 1.91850 1.94361 1.94185 1.93351 1.94184 1.88066 1.88274 1.88066 1.53579 2.03446 2.01194 2.02167 1.98737 1.86425 0.05250 -1.96408 2.11261 -3.09295 1.17365 -1.03285 -0.05250 -2.11257 1.96412 3.09295 1.03289 -1.17361 -2.14262 -0.05025 1.91869 -0.10320 1.98917 -2.32508 2.06881 -2.12200 -0.15307 2.99916 0.90751 -1.18414 1.18426 -0.90739 -2.99904 -1.04988 -3.14154 1.05000 0.05025 2.12196 -1.98921 2.14260 -2.06887 0.10314 -1.91870 0.15301 2.32503 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 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00003 0.00003 0.00003 0.00007 -0.00002 -0.00001 0.00004 0.00007 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00003 -0.00003 -0.00001 -0.00003 -0.00006 -0.00009 -0.00003 0.00018 -0.00012 0.00000 0.00007 -0.00012 0.00009 0.00007 0.00001 -0.00006 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00006 -0.00004 -0.00002 -0.00010 0.00018 -0.00019 -0.00007 -0.00024 0.00017 0.00029 0.00012 0.00019 0.00023 0.00007 -0.00017 -0.00013 -0.00030 0.00035 0.00018 0.00027 0.00029 0.00012 0.00021 0.00044 0.00027 0.00036 -0.00010 -0.00009 -0.00008 0.00004 0.00006 0.00007 -0.00003 -0.00002 -0.00001 -0.00018 -0.00026 -0.00012 -0.00035 -0.00043 -0.00028 -0.00027 -0.00034 -0.00020 0.00000 0.00000 -0.00002 -0.00006 0.00001 0.00001 -0.00003 -0.00006 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00003 -0.00007 0.00002 0.00003 0.00004 0.00001 -0.00011 0.00005 0.00002 0.00003 0.00002 -0.00004 -0.00001 -0.00003 -0.00001 0.00004 0.00001 0.00004 0.00001 -0.00007 -0.00010 -0.00013 -0.00006 -0.00032 -0.00035 -0.00028 0.00010 0.00005 0.00011 0.00032 0.00027 0.00034 0.00006 0.00010 0.00017 0.00008 0.00012 0.00019 0.00003 0.00006 0.00013 0.00000 0.00001 0.00002 -0.00005 -0.00004 -0.00004 -0.00003 -0.00002 -0.00001 -0.00010 -0.00005 -0.00010 -0.00006 -0.00001 -0.00006 -0.00016 -0.00012 -0.00017 0.00003 0.00003 0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00004 -0.00007 0.00001 0.00010 -0.00010 0.00004 0.00011 -0.00011 -0.00002 0.00012 0.00003 -0.00003 0.00004 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 -0.00009 0.00010 -0.00029 -0.00020 -0.00030 -0.00015 -0.00006 -0.00016 0.00029 0.00028 0.00018 0.00015 0.00014 0.00004 0.00042 0.00028 0.00044 0.00038 0.00024 0.00040 0.00047 0.00033 0.00049 -0.00010 -0.00008 -0.00006 -0.00001 0.00001 0.00003 -0.00006 -0.00003 -0.00002 -0.00028 -0.00031 -0.00022 -0.00041 -0.00044 -0.00035 -0.00043 -0.00046 -0.00037 2.82831 2.82831 2.06366 2.94671 2.09353 2.08923 2.86751 2.94671 2.08064 2.08127 2.08325 2.08127 2.08923 2.09353 1.64692 2.31813 2.31813 1.53577 2.01189 2.03445 1.98727 2.02171 1.86435 2.03641 1.56211 1.94373 2.03642 1.91847 1.94372 1.94188 1.93349 1.94188 1.88064 1.88273 1.88064 1.53577 2.03444 2.01191 2.02170 1.98728 1.86435 0.05221 -1.96428 2.11230 -3.09310 1.17359 -1.03301 -0.05221 -2.11229 1.96430 3.09310 1.03303 -1.17357 -2.14220 -0.04997 1.91913 -0.10282 1.98941 -2.32468 2.06928 -2.12167 -0.15258 2.99906 0.90743 -1.18420 1.18426 -0.90738 -2.99901 -1.04993 -3.14157 1.04999 0.04997 2.12165 -1.98943 2.14219 -2.06931 0.10279 -1.91913 0.15255 2.32465 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000003 0.000954 0.000244 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.513729e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 2 5 6 3 7 8 4 5 9 10 11 12 13 14 1.4967 1.4967 1.092 1.5593 1.1079 1.1056 1.5174 1.5593 1.101 1.1014 1.1024 1.1014 1.1056 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 1 3 3 7 2 2 2 4 4 5 3 3 3 10 10 11 1 1 1 3 3 13 1 1 1 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 6 6 3 7 8 7 8 8 4 5 9 5 9 9 10 11 12 11 12 12 3 13 14 13 14 14 94.36 132.8199 132.8197 87.9943 115.2739 116.5677 113.8661 115.8351 106.8135 116.6836 89.5004 111.361 116.6847 109.9217 111.3604 111.26 110.7822 111.2592 107.754 107.873 107.7538 87.9942 116.5659 115.2756 115.8334 113.8679 106.8136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 2 2 2 6 6 6 1 1 1 7 7 7 8 8 8 2 2 2 5 5 5 9 9 9 2 2 2 4 4 4 9 9 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 5 5 5 5 5 5 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 3 7 8 3 7 8 3 13 14 3 13 14 4 5 9 4 5 9 4 5 9 10 11 12 10 11 12 10 11 12 1 13 14 1 13 14 1 13 3.0082 -112.5336 121.0436 -177.2131 67.2451 -59.1777 -3.0082 -121.0412 112.5359 177.2131 59.1801 -67.2428 -122.7629 -2.8789 109.9328 -5.9128 113.9711 -133.2171 118.5342 -121.5819 -8.7701 171.8395 51.9962 -67.8462 67.8534 -51.9898 -171.8323 -60.1536 -179.9968 60.1607 2.8789 121.5795 -113.9733 122.762 -118.5375 5.9097 -109.9334 8.7671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0066228174 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14nC0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-1.5266,-.7062,.1679;-1.0219,.6763,.4424;.2254,.3349,-.4338;1.5811,.5105,.2178;-.2983,-1.1298,-.5758;-2.4179,-1.2351,.4725;-.7723,.8779,1.4917;-1.6423,1.5067,.0917;.1937,.8607,-1.3888;2.3782,.1115,-.4128;1.6181,-.0138,1.1754;1.7967,1.5643,.405;-.4407,-1.4921,-1.5985;.3269,-1.8658,-.0548; 0.000000 1.497109 0.000000 2.124983 1.562095 0.000000 3.337776 2.618007 1.514393 0.000000 1.497063 2.195983 1.562017 2.617751 0.000000 1.080279 2.367095 3.205262 4.370863 2.367034 0.000000 2.197894 1.097257 2.235575 2.701212 2.920633 2.865583 0.000000 2.217241 1.094253 2.266631 3.376241 3.033651 2.874723 1.764123 0.000000 2.799615 2.205645 1.090555 2.151390 2.205681 3.831111 3.038145 2.445432 0.000000 4.031494 3.551211 2.164434 1.091818 2.954815 5.059604 3.760309 4.285500 2.507124 0.000000 3.373918 2.825470 2.156551 1.092372 2.825716 4.274913 2.570840 3.757194 3.060777 1.765136 0.000000 4.031847 2.955463 2.164266 1.091833 3.550976 5.060081 2.872588 3.453757 2.506462 1.765688 1.765168 0.000000 2.217393 3.033929 2.266737 3.375936 1.094263 2.874798 3.908435 3.645967 2.445794 3.453041 3.757441 4.285054 0.000000 2.197660 2.920414 2.235424 2.700730 1.097292 2.865319 3.335839 3.908068 3.038226 2.871462 2.571031 3.759951 1.764091 0.000000 C5H9(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14nC0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-1.5375,.0002,-.2392;-.5592,-1.098,.0405;.4655,-.0001,.4705;1.8003,0,-.2448;-.5588,1.098,.0406;-2.5562,.0004,-.5986;-.2391,-1.6681,-.8407;-.8381,-1.8228,.8114;.6152,-.0003,1.5508;2.388,.883,.0138;1.6561,-.0006,-1.3276;2.3883,-.8827,.0146;-.8374,1.8232,.8113;-.2386,1.6678,-.8408; 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9.2360447 4.5323563 3.5410149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14nC0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-1.5096,-.7168,.1989;-1.0221,.6777,.4391;.2253,.3329,-.4306;1.5825,.507,.2253;-.2987,-1.1282,-.5786;-2.4197,-1.2454,.49;-.7808,.9195,1.493;-1.6613,1.4969,.0613;.2028,.8665,-1.3935;2.3875,.105,-.4098;1.6207,-.0223,1.1916;1.8008,1.5696,.4156;-.4705,-1.4759,-1.614;.3432,-1.8865,-.0884; 0.000000 1.496661 0.000000 2.123232 1.559322 0.000000 3.325551 2.618996 1.517418 0.000000 1.496661 2.195580 1.559324 2.619012 0.000000 1.092038 2.377886 3.214811 4.377087 2.377885 0.000000 2.209785 1.107852 2.248713 2.713420 2.952494 2.894633 0.000000 2.223153 1.105575 2.270751 3.395510 3.026133 2.877349 1.777134 0.000000 2.823973 2.212342 1.101029 2.157168 2.212336 3.858150 3.049909 2.447222 0.000000 4.029051 3.560123 2.174282 1.101353 2.960624 5.073756 3.784516 4.307270 2.514046 0.000000 3.356523 2.835664 2.169085 1.102402 2.835640 4.279404 2.597186 3.789109 3.079452 1.780090 0.000000 4.028993 2.960538 2.174273 1.101354 3.560122 5.073689 2.871935 3.480953 2.514080 1.780591 1.780089 0.000000 2.223134 3.026105 2.270734 3.395529 1.105576 2.877333 3.935380 3.614123 2.447181 3.481049 3.789088 4.307286 0.000000 2.209804 2.952525 2.248736 2.713475 1.107849 2.894645 3.411390 3.935424 3.049907 2.872077 2.597189 3.784555 1.777134 0.000000 C5H9(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14nC0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-1.5271,0,-.2664;-.5602,-1.0978,.05;.4639,0,.4712;1.7984,0,-.251;-.5603,1.0978,.05;-2.564,0,-.609;-.2345,-1.7057,-.817;-.8598,-1.8071,.8434;.6266,0,1.5602;2.3928,.8903,.0082;1.6519,0,-1.3436;2.3927,-.8903,.0081;-.8599,1.807,.8434;-.2346,1.7057,-.817; 9.2360447 4.5323563 3.5410149 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= 120 120 120 120 120 MxSgAt= 14 MxSgA2= 14. 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= 120 120 120 120 120 MxSgAt= 14 MxSgA2= 14. 1 0.7551 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C H H H H H H H H H 13 13 13 13 13 1 1 1 1 1 1 1 1 1 0.20125 -0.04382 0.00742 -0.00212 -0.04382 -0.01323 0.02261 0.01896 -0.00074 0.00003 0.00016 0.00003 0.01895 0.02263 226.24787 -49.25798 8.34566 -2.37988 -49.25776 -59.11462 101.06541 84.74714 -3.32288 0.13729 0.70673 0.13697 84.71317 101.14018 80.73087 -17.57647 2.97794 -0.84920 -17.57639 -21.09357 36.06265 30.23989 -1.18569 0.04899 0.25218 0.04887 30.22776 36.08933 75.46817 -16.43069 2.78381 -0.79384 -16.43062 -19.71852 33.71179 28.26860 -1.10839 0.04579 0.23574 0.04569 28.25727 33.73673 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.394808 -0.012879 0.017434 0.005003 -0.012877 0.066573 -0.000552 -0.005322 0.005003 0.003663 0.005931 0.003661 -0.005319 -0.000545 -0.533917 0.010574 -0.010753 -0.002506 0.010569 -0.072837 0.006317 0.009517 -0.005151 -0.001703 -0.002859 -0.001702 0.009513 0.006308 0.928726 0.002306 -0.006681 -0.002497 0.002307 0.006264 -0.005765 -0.004195 0.000148 -0.001960 -0.003072 -0.001959 -0.004194 -0.005763 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0.000049 -0.010857 -0.000006 -0.000001 0.010870 -0.000025 -0.011419 -0.007014 -0.000002 0.000950 -0.000002 -0.000951 0.007016 0.011426 -0.472139 -0.007280 0.010171 0.000837 -0.007269 0.024745 -0.002779 0.002892 0.007620 0.000613 -0.002515 0.000614 0.002896 -0.002781 -0.000149 -0.001818 -0.000004 -0.000001 0.001820 -0.000015 0.004449 -0.008788 -0.000002 0.000105 0.000001 -0.000105 0.008783 -0.004449 0.9524 -1.0E-4 0.3049 1.0E-4 1.0 1.0E-4 -0.3049 -1.0E-4 0.9524 -0.546 -0.5339 1.0799 -73.264 -71.647 144.91 -26.142 -25.565 51.708 -24.438 -23.899 48.337 1 C 13 0.885 0.3371 0.3212 -0.2657 -0.2009 0.9429 -0.3824 0.9198 0.0882 -0.0197 0.0047 0.0149 -2.638 0.637 2.001 -0.941 0.227 0.714 -0.88 0.212 0.668 2 C 13 -0.0016 1.0 0.0051 -0.3432 -0.0053 0.9392 0.9392 -2.0E-4 0.3432 -0.0108 -0.0104 0.0212 -1.443 -1.395 2.838 -0.515 -0.498 1.013 -0.481 -0.465 0.947 3 C 13 -0.1096 0.0067 0.994 9.0E-4 1.0 -0.0067 0.994 -1.0E-4 0.1096 -0.0026 -0.0025 0.0051 -0.347 -0.336 0.684 -0.124 -0.12 0.244 -0.116 -0.112 0.228 4 C 13 0.885 -0.3376 0.3208 -0.2654 0.2005 0.9431 0.3827 0.9197 -0.0878 -0.0197 0.0047 0.0149 -2.638 0.636 2.002 -0.941 0.227 0.714 -0.88 0.212 0.668 5 C 13 2.0E-4 1.0 1.0E-4 -0.3369 -1.0E-4 0.9416 0.9416 -2.0E-4 0.3369 -0.0728 -0.0026 0.0754 -38.862 -1.382 40.244 -13.867 -0.493 14.36 -12.963 -0.461 13.424 6 H 1 0.7631 0.6184 -0.1877 0.291 -0.0695 0.9542 -0.577 0.7828 0.233 -0.0091 -0.0069 0.0161 -4.868 -3.701 8.569 -1.737 -1.321 3.058 -1.624 -1.235 2.858 7 H 1 0.4715 0.5228 0.7102 0.8183 0.0408 -0.5733 -0.3287 0.8515 -0.4086 -0.0087 -0.0077 0.0164 -4.666 -4.107 8.773 -1.665 -1.465 3.13 -1.556 -1.37 2.926 8 H 1 -0.5901 0.0016 0.8073 0.0011 1.0 -0.0012 0.8073 -2.0E-4 0.5901 -0.0054 -0.0052 0.0106 -2.893 -2.748 5.641 -1.032 -0.981 2.013 -0.965 -0.917 1.882 9 H 1 -0.1046 -0.0153 0.9944 -0.1691 0.9856 -0.0026 0.98 0.1684 0.1057 -0.002 -0.0019 0.0039 -1.081 -0.996 2.077 -0.386 -0.355 0.741 -0.361 -0.332 0.693 10 H 1 0.252 -2.0E-4 0.9677 3.0E-4 1.0 1.0E-4 0.9677 -3.0E-4 -0.252 -0.0037 -0.0029 0.0066 -1.989 -1.525 3.514 -0.71 -0.544 1.254 -0.663 -0.509 1.172 11 H 1 -0.1046 0.0165 0.9944 0.1693 0.9856 0.0015 0.98 -0.1685 0.1058 -0.002 -0.0019 0.0039 -1.081 -0.995 2.076 -0.386 -0.355 0.741 -0.36 -0.332 0.692 12 H 1 0.4711 -0.5229 0.7104 0.8185 -0.0412 -0.5731 0.3289 0.8514 0.4086 -0.0087 -0.0077 0.0164 -4.663 -4.108 8.771 -1.664 -1.466 3.13 -1.555 -1.37 2.926 13 H 1 1.14917302e-01 -3.27308267e-06 2.47605192e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.006982856 0.003782911 -0.001715991 0.003463415 -0.006385413 -0.005333327 -0.002743794 -0.004779111 0.006504844 -0.004438000 -0.000213250 -0.002682350 -0.002369396 0.008139754 0.002893897 -0.007086127 -0.004104584 0.002249607 0.001160804 0.001375592 0.006526009 -0.004046246 0.005452691 -0.002121735 -0.000184705 0.003295643 -0.005994973 0.004698745 -0.002322978 -0.003681022 0.000467449 -0.003094120 0.005825012 0.001316009 0.006160696 0.001117535 -0.000869043 -0.002486522 -0.006599402 0.003648033 -0.004821310 0.003011896 0.008139754 0.004265806 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.7552 0.7552 0.7553 0.7553 0.7553 open 1 1 1 -195.663977083501 -195.663998297867 -0.000021214366 -195.663999799948 -0.000001502081 -195.663999869769 -0.000000069822 -195.663999885821 -0.000000016052 -195.663999888470 -0.000000002649 -195.663999888804 -0.000000000334 -195.663999888834 -0.000000000030 -195.663999888837 -0.000000000003 -195.663999888834 0.000000000003 -195.663999889 10 0.7553 1.932116160035e+02 -8.025591131425e+02 2.381542550653e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147452390 LenY= 2147437549 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. 0.7553 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C H H H H H H H H H 13 13 13 13 13 1 1 1 1 1 1 1 1 1 0.20047 -0.04494 0.00710 -0.00233 -0.04494 -0.01349 0.02266 0.01994 -0.00081 0.00003 0.00013 0.00003 0.01994 0.02266 225.36667 -50.51865 7.98699 -2.62380 -50.51865 -60.31623 101.28082 89.10748 -3.62905 0.15528 0.58140 0.15531 89.11414 101.27379 80.41643 -18.02631 2.84996 -0.93624 -18.02631 -21.52233 36.13951 31.79576 -1.29493 0.05541 0.20746 0.05542 31.79814 36.13701 75.17423 -16.85121 2.66417 -0.87521 -16.85121 -20.11933 33.78364 29.72306 -1.21052 0.05180 0.19393 0.05181 29.72528 33.78130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.390440 -0.012980 0.016795 0.005129 -0.012980 0.066919 -0.000600 -0.005243 0.004522 0.003655 0.006119 0.003655 -0.005243 -0.000600 -0.533488 0.011222 -0.010775 -0.002451 0.011222 -0.071167 0.006889 0.008760 -0.004891 -0.001690 -0.002919 -0.001690 0.008760 0.006890 0.923928 0.001758 -0.006020 -0.002677 0.001758 0.004248 -0.006289 -0.003517 0.000369 -0.001965 -0.003200 -0.001965 -0.003517 -0.006289 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.000005 -0.010613 0.000001 0.000000 0.010613 0.000001 -0.011407 -0.006420 0.000000 0.000946 0.000000 -0.000946 0.006420 0.011406 -0.475926 -0.005530 0.010668 0.001009 -0.005531 0.023311 -0.002428 0.002833 0.007429 0.000658 -0.002542 0.000658 0.002833 -0.002427 0.000014 -0.002828 0.000001 0.000000 0.002828 0.000001 0.003773 -0.009045 0.000000 0.000113 -0.000000 -0.000113 0.009045 -0.003773 0.9513 0.0 0.3083 -0.0 1.0 -0.0 -0.3083 0.0 0.9513 -0.5447 -0.5335 1.0782 -73.09 -71.589 144.679 -26.08 -25.545 51.625 -24.38 -23.88 48.26 1 C 13 0.8943 0.3429 0.2874 -0.289 -0.0475 0.9561 -0.3415 0.9382 -0.0566 -0.0188 0.0036 0.0153 -2.526 0.479 2.047 -0.901 0.171 0.731 -0.843 0.16 0.683 2 C 13 2.0E-4 1.0 -6.0E-4 -0.3672 6.0E-4 0.9302 0.9302 0.0 0.3672 -0.0108 -0.0102 0.021 -1.446 -1.373 2.819 -0.516 -0.49 1.006 -0.482 -0.458 0.94 3 C 13 -0.1262 -2.0E-4 0.992 -0.0 1.0 2.0E-4 0.992 0.0 0.1262 -0.0028 -0.0025 0.0053 -0.376 -0.329 0.705 -0.134 -0.117 0.252 -0.126 -0.11 0.235 4 C 13 0.8943 -0.3429 0.2874 -0.289 0.0476 0.9561 0.3415 0.9382 0.0566 -0.0188 0.0036 0.0153 -2.526 0.479 2.047 -0.901 0.171 0.731 -0.843 0.16 0.683 5 C 13 -0.0 1.0 -0.0 -0.3144 0.0 0.9493 0.9493 0.0 0.3144 -0.0712 -0.0035 0.0746 -37.971 -1.852 39.824 -13.549 -0.661 14.21 -12.666 -0.618 13.284 6 H 1 0.7868 0.6016 -0.1379 0.228 -0.0756 0.9707 -0.5735 0.7952 0.1966 -0.0089 -0.0072 0.016 -4.746 -3.816 8.563 -1.694 -1.362 3.055 -1.583 -1.273 2.856 7 H 1 0.4173 0.5378 0.7326 0.8525 0.0476 -0.5205 -0.3148 0.8417 -0.4386 -0.0085 -0.0073 0.0159 -4.558 -3.911 8.469 -1.626 -1.396 3.022 -1.52 -1.305 2.825 8 H 1 -0.6045 -1.0E-4 0.7966 -1.0E-4 1.0 1.0E-4 0.7966 0.0 0.6045 -0.0053 -0.0049 0.0102 -2.811 -2.61 5.421 -1.003 -0.931 1.934 -0.938 -0.871 1.808 9 H 1 -0.1116 -0.0191 0.9936 -0.1694 0.9856 -1.0E-4 0.9792 0.1683 0.1132 -0.002 -0.0019 0.0039 -1.089 -0.988 2.078 -0.389 -0.353 0.741 -0.363 -0.33 0.693 10 H 1 0.2471 0.0 0.969 -0.0 1.0 0.0 0.969 0.0 -0.2471 -0.0038 -0.0029 0.0068 -2.054 -1.557 3.611 -0.733 -0.556 1.288 -0.685 -0.519 1.204 11 H 1 -0.1117 0.0189 0.9936 0.1693 0.9856 3.0E-4 0.9792 -0.1683 0.1132 -0.002 -0.0019 0.0039 -1.089 -0.988 2.078 -0.389 -0.353 0.741 -0.363 -0.33 0.693 12 H 1 0.4173 -0.5378 0.7325 0.8525 -0.0475 -0.5206 0.3148 0.8417 0.4386 -0.0085 -0.0073 0.0159 -4.558 -3.911 8.47 -1.626 -1.396 3.022 -1.52 -1.305 2.825 13 H 1 PT866S Tue Apr 23 17:08:56 2024 -10.29902 -10.29568 -10.29155 -10.29155 -10.28762 -0.94661 -0.81273 -0.75246 -0.69131 -0.61329 -0.57728 -0.54399 -0.50450 -0.47746 -0.46806 -0.43271 -0.42124 -0.38765 -0.38421 -0.26406 0.13994 0.17156 0.17732 0.18861 0.20692 0.21577 0.22746 0.23234 0.23694 0.25591 0.26092 0.34035 0.34251 0.45154 0.49410 0.50678 0.51703 0.53079 0.56253 0.57965 0.61127 0.63269 0.67452 0.68516 0.71568 0.71573 0.72992 0.74876 0.76100 0.76830 0.77022 0.77406 0.78002 0.78883 0.81868 0.82543 0.83717 0.84339 0.94270 0.98950 1.00871 1.04340 1.21167 1.25572 1.38071 1.40677 1.46552 1.54700 1.59249 1.61886 1.62929 1.65267 1.68858 1.79218 1.80826 1.82064 1.82660 1.86430 1.87285 1.88427 1.91017 1.91335 1.93194 1.99206 2.02653 2.02892 2.04780 2.04780 2.07383 2.12014 2.12684 2.19638 2.24493 2.33802 2.34131 2.36244 2.42000 2.48284 2.52435 2.54048 2.56591 2.61105 2.64660 2.71886 2.72663 2.84641 2.87081 2.92643 2.98418 3.02110 3.03556 3.07686 3.07940 3.18815 3.23734 -10.29887 -10.29253 -10.29253 -10.28765 -10.28381 -0.93682 -0.80614 -0.74940 -0.67579 -0.60014 -0.57059 -0.53390 -0.50320 -0.47232 -0.45944 -0.42467 -0.41458 -0.38528 -0.38071 0.03579 0.14027 0.17371 0.18210 0.18900 0.21316 0.21581 0.22905 0.23346 0.23931 0.25698 0.26556 0.34436 0.34610 0.45747 0.50207 0.50662 0.52456 0.53307 0.56320 0.58428 0.62633 0.67401 0.68212 0.69412 0.71999 0.72033 0.73384 0.75621 0.76195 0.77054 0.77232 0.77446 0.78127 0.79033 0.82097 0.82674 0.84026 0.85049 0.94605 0.99986 1.01141 1.04504 1.21578 1.25764 1.38309 1.40837 1.47040 1.56096 1.59866 1.61934 1.63014 1.65509 1.71815 1.79233 1.81123 1.82708 1.82867 1.86890 1.87548 1.88484 1.91763 1.91930 1.94348 2.00116 2.03283 2.03516 2.05184 2.05553 2.07403 2.12892 2.14697 2.21175 2.25323 2.34642 2.35421 2.37016 2.43040 2.49388 2.52722 2.54614 2.57442 2.61398 2.65489 2.72168 2.73019 2.84904 2.87350 2.93034 2.98645 3.02548 3.03667 3.07744 3.08130 3.19608 3.24562 2-A. 1.04265294e-01 6.56865354e-07 4.61405111e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2650 0.0000 0.1173 0.2898 -32.8693 -32.3593 -32.5178 -0.0000 0.1744 -0.0000 -0.2871 0.2228 0.0643 -0.0000 0.1744 -0.0000 -0.7988 -0.0001 1.1753 0.8175 0.0000 -0.4405 0.9081 0.0001 0.5227 0.0000 -333.8685 -173.2957 -77.5313 0.0004 6.8246 -0.0001 -0.0004 -1.4768 -0.0000 -84.5089 -71.5162 -40.1996 0.0002 -1.0969 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)|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)|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) 0 2-A -195.6639999 0.755263 0. 0.750021 4.22E-9 7.082E-6 -0.2042006,0.1338741,0.0703265,-0.0759758,-0.1280919,0.0024084 C01 [X(C5H9)] 0.0896539 0.0582435 -0.0396241 -0.000003414 -0.000001359 -0.000000448 -0.000003198 0.000019065 0.000007787 -0.000019511 -0.000006091 -0.000003455 -0.000009262 0.000001063 -0.000007977 0.000008242 -0.000012414 -0.000015552 0.000003689 -0.000005264 0.000012152 0.000007712 -0.000005064 0.000001873 -0.000002283 -0.000005352 -0.000002655 0.000007268 0.000003621 0.000000030 0.000004507 0.000000212 -0.000003487 0.000003237 0.000000597 0.000001520 0.000003163 0.000004631 -0.000001239 -0.000004538 0.000001483 0.000002594 0.000004388 0.000004872 0.000008857 60.0535 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14nC0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-1.5096,-.7168,.1989;-1.0221,.6777,.4391;.2253,.3329,-.4306;1.5825,.507,.2253;-.2987,-1.1282,-.5786;-2.4197,-1.2454,.49;-.7808,.9195,1.493;-1.6613,1.4969,.0613;.2028,.8665,-1.3935;2.3875,.105,-.4098;1.6207,-.0223,1.1916;1.8008,1.5696,.4156;-.4705,-1.4759,-1.614;.3432,-1.8865,-.0884; Gaussian 16 GINC-N7637 HUILINGS Title Card Required ES64L-G16RevA.03 36 C1[X(C5H9)] UwB97XD def2SVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14nC0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-1.5096,-.7168,.1989;-1.0221,.6777,.4391;.2253,.3329,-.4306;1.5825,.507,.2253;-.2987,-1.1282,-.5786;-2.4197,-1.2454,.49;-.7808,.9195,1.493;-1.6613,1.4969,.0613;.2028,.8665,-1.3935;2.3875,.105,-.4098;1.6207,-.0223,1.1916;1.8008,1.5696,.4156;-.4705,-1.4759,-1.614;.3432,-1.8865,-.0884; 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 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "/work/2940552.1.pod_smp.q/Gau-17951.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 2 5 6 3 7 8 4 5 9 10 11 12 13 14 1.4967 1.4967 1.092 1.5593 1.1079 1.1056 1.5174 1.5593 1.101 1.1014 1.1024 1.1014 1.1056 1.1078 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 1 3 3 7 2 2 2 4 4 5 3 3 3 10 10 11 1 1 1 3 3 13 1 1 1 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 6 6 3 7 8 7 8 8 4 5 9 5 9 9 10 11 12 11 12 12 3 13 14 13 14 14 94.36 132.8199 132.8197 87.9943 115.2739 116.5677 113.8661 115.8351 106.8135 116.6836 89.5004 111.361 116.6847 109.9217 111.3604 111.26 110.7822 111.2592 107.754 107.873 107.7538 87.9942 116.5659 115.2756 115.8334 113.8679 106.8136 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 6 6 6 2 2 2 6 6 6 1 1 1 7 7 7 8 8 8 2 2 2 5 5 5 9 9 9 2 2 2 4 4 4 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 5 5 5 5 5 5 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 3 7 8 3 7 8 3 13 14 3 13 14 4 5 9 4 5 9 4 5 9 10 11 12 10 11 12 10 11 12 1 13 14 1 13 14 1 13 14 3.0082 -112.5336 121.0436 -177.2131 67.2451 -59.1777 -3.0082 -121.0412 112.5359 177.2131 59.1801 -67.2428 -122.7629 -2.8789 109.9328 -5.9128 113.9711 -133.2171 118.5342 -121.5819 -8.7701 171.8395 51.9962 -67.8462 67.8534 -51.9898 -171.8323 -60.1536 -179.9968 60.1607 2.8789 121.5795 -113.9733 122.762 -118.5375 5.9097 -109.9334 8.7671 133.2143 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00052 0.00088 0.00312 0.01439 0.02966 0.03174 0.04108 0.04284 0.04371 0.04451 0.04936 0.05083 0.05145 0.05510 0.05765 0.08252 0.08483 0.09306 0.12174 0.14679 0.15078 0.20114 0.21462 0.21904 0.29034 0.29337 0.31396 0.32193 0.32259 0.33253 0.33473 0.33948 0.34009 0.34208 0.34505 0.36702 Angle between quadratic step and forces= 74.71 degrees. 1 2 3 0.00121616 0.00000104 0.00000000 0.00000088 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 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 2.82828 2.82828 2.06365 2.94669 2.09354 2.08923 2.86750 2.94669 2.08064 2.08126 2.08324 2.08126 2.08924 2.09353 1.64689 2.31814 2.31814 1.53579 2.01191 2.03449 1.98734 2.02170 1.86425 2.03651 1.56208 1.94362 2.03653 1.91850 1.94361 1.94185 1.93351 1.94184 1.88066 1.88274 1.88066 1.53579 2.03446 2.01194 2.02167 1.98737 1.86425 0.05250 -1.96408 2.11261 -3.09295 1.17365 -1.03285 -0.05250 -2.11257 1.96412 3.09295 1.03289 -1.17361 -2.14262 -0.05025 1.91869 -0.10320 1.98917 -2.32508 2.06881 -2.12200 -0.15307 2.99916 0.90751 -1.18414 1.18426 -0.90739 -2.99904 -1.04988 -3.14154 1.05000 0.05025 2.12196 -1.98921 2.14260 -2.06887 0.10314 -1.91870 0.15301 2.32503 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 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00004 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00003 -0.00002 0.00001 0.00017 -0.00024 0.00014 -0.00018 0.00008 -0.00035 0.00005 0.00039 -0.00036 -0.00006 0.00040 0.00003 -0.00002 0.00005 -0.00003 -0.00000 -0.00003 0.00001 -0.00020 0.00014 -0.00015 0.00010 0.00008 -0.00119 -0.00138 -0.00145 -0.00260 -0.00279 -0.00285 0.00119 0.00140 0.00134 0.00260 0.00281 0.00275 0.00163 0.00114 0.00166 0.00185 0.00136 0.00188 0.00193 0.00144 0.00196 -0.00028 -0.00025 -0.00023 0.00010 0.00014 0.00016 -0.00009 -0.00006 -0.00004 -0.00114 -0.00140 -0.00132 -0.00161 -0.00187 -0.00179 -0.00165 -0.00191 -0.00183 0.00003 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00004 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00003 -0.00002 0.00001 0.00017 -0.00024 0.00014 -0.00018 0.00008 -0.00035 0.00005 0.00039 -0.00036 -0.00006 0.00040 0.00003 -0.00002 0.00005 -0.00003 -0.00000 -0.00003 0.00001 -0.00020 0.00014 -0.00015 0.00010 0.00008 -0.00119 -0.00138 -0.00145 -0.00260 -0.00279 -0.00285 0.00119 0.00140 0.00134 0.00260 0.00281 0.00275 0.00163 0.00114 0.00166 0.00185 0.00136 0.00188 0.00193 0.00144 0.00196 -0.00028 -0.00025 -0.00023 0.00010 0.00014 0.00016 -0.00009 -0.00006 -0.00004 -0.00114 -0.00140 -0.00132 -0.00161 -0.00187 -0.00179 -0.00165 -0.00191 -0.00183 2.82831 2.82831 2.06367 2.94670 2.09351 2.08925 2.86754 2.94670 2.08064 2.08127 2.08326 2.08127 2.08925 2.09351 1.64694 2.31812 2.31812 1.53580 2.01208 2.03425 1.98747 2.02153 1.86433 2.03617 1.56213 1.94400 2.03617 1.91843 1.94400 1.94189 1.93349 1.94189 1.88063 1.88274 1.88063 1.53580 2.03425 2.01208 2.02153 1.98747 1.86433 0.05131 -1.96547 2.11116 -3.09555 1.17086 -1.03570 -0.05131 -2.11116 1.96547 3.09555 1.03570 -1.17086 -2.14099 -0.04910 1.92035 -0.10135 1.99053 -2.32320 2.07074 -2.12056 -0.15111 2.99888 0.90726 -1.18437 1.18437 -0.90726 -2.99888 -1.04997 3.14159 1.04997 0.04910 2.12056 -1.99053 2.14099 -2.07074 0.10135 -1.92035 0.15111 2.32320 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000003 0.005777 0.001216 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.688950e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 120 A 115 A 115 188 120 20 19 175.5358606847 14 14 14 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 -0.0066184998 0.000000 1.496661 0.000000 2.123232 1.559322 0.000000 3.325551 2.618996 1.517418 0.000000 1.496661 2.195580 1.559324 2.619012 0.000000 1.092038 2.377886 3.214811 4.377087 2.377885 0.000000 2.209785 1.107852 2.248713 2.713420 2.952494 2.894633 0.000000 2.223153 1.105575 2.270751 3.395510 3.026133 2.877349 1.777134 0.000000 2.823973 2.212342 1.101029 2.157168 2.212336 3.858150 3.049909 2.447222 0.000000 4.029051 3.560123 2.174282 1.101353 2.960624 5.073756 3.784516 4.307270 2.514046 0.000000 3.356523 2.835664 2.169085 1.102402 2.835640 4.279404 2.597186 3.789109 3.079452 1.780090 0.000000 4.028993 2.960538 2.174273 1.101354 3.560122 5.073689 2.871935 3.480953 2.514080 1.780591 1.780089 0.000000 2.223134 3.026105 2.270734 3.395529 1.105576 2.877333 3.935380 3.614123 2.447181 3.481049 3.789088 4.307286 0.000000 2.209804 2.952525 2.248736 2.713475 1.107849 2.894645 3.411390 3.935424 3.049907 2.872077 2.597189 3.784555 1.777134 0.000000 C5H9(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14nC0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-1.5271,0,-.2664;-.5602,-1.0978,.05;.4639,0,.4712;1.7984,0,-.251;-.5603,1.0978,.05;-2.564,0,-.609;-.2345,-1.7057,-.817;-.8598,-1.8071,.8434;.6266,0,1.5602;2.3928,.8903,.0082;1.6519,0,-1.3436;2.3927,-.8903,.0081;-.8599,1.807,.8434;-.2346,1.7057,-.817; 9.2360447 4.5323563 3.5410149 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= 120 120 120 120 120 MxSgAt= 14 MxSgA2= 14. 1 open 1 1 1 -195.663999888835 -195.663999889 1 0.7553 1.932116158052e+02 -8.025591134283e+02 2.381542555494e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147452390 LenY= 2147437549 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. 0.7553 Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111 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. 4138 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=96548200. 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= 6670 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 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 8.28D-15 2.22D-09 XBig12= 3.90D+01 2.04D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 8.28D-15 2.22D-09 XBig12= 1.67D+00 2.47D-01. 42 vectors produced by pass 2 Test12= 8.28D-15 2.22D-09 XBig12= 4.07D-02 5.52D-02. 42 vectors produced by pass 3 Test12= 8.28D-15 2.22D-09 XBig12= 3.29D-04 4.49D-03. 42 vectors produced by pass 4 Test12= 8.28D-15 2.22D-09 XBig12= 3.11D-06 3.58D-04. 42 vectors produced by pass 5 Test12= 8.28D-15 2.22D-09 XBig12= 2.95D-08 2.37D-05. 38 vectors produced by pass 6 Test12= 8.28D-15 2.22D-09 XBig12= 2.59D-10 2.21D-06. 16 vectors produced by pass 7 Test12= 8.28D-15 2.22D-09 XBig12= 2.13D-12 1.79D-07. 3 vectors produced by pass 8 Test12= 8.28D-15 2.22D-09 XBig12= 1.30D-14 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 309 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 51.55 Bohr**3. 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