Gaussian 16 GINC-N1831 HUILINGS Title Card Required ES64L-G16RevA.03 23-Apr-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 21 21 30 31 177 (5D, 7F) def2SVP 57 57 57 57 57 C1[X(C8H13)] C1[X(C8H13)] C1[X(C8H13)] C1[X(C8H13)] C1[X(C8H13)] UwB97XD def2SVP FOpt #p opt freq wb97xd def2svp 96.0856 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21/rA:21nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.1344,-.3878,.0067;-.6451,-.1185,.016;-.2466,1.2807,-.5146;1.2071,1.4937,.0427;.1982,-1.1707,-.7453;1.6522,-.9619,-.1874;1.4178,.1852,.7662;.0738,-.1174,1.3945;-2.673,.3606,.5914;-2.3587,-1.3709,.4252;-2.5297,-.3619,-1.0118;-.9276,2.0398,-.1252;-.2877,1.3257,-1.604;1.2377,2.3458,.7224;1.9404,1.6621,-.7452;.1406,-1.0288,-1.8257;-.163,-2.1765,-.5233;1.9986,-1.8577,.329;2.373,-.7206,-.9677;.0219,-1.0849,1.896;-.2955,.6641,2.06; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2940568.1.pod_smp.q/Gau-15421.inp" -scrdir="/work/2940568.1.pod_smp.q/" nproc=8 mem=16GB #p opt freq wb97xd def2svp 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R20 R21 R22 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 2 9 10 11 3 5 8 4 12 13 7 14 15 6 16 17 7 18 19 8 20 21 1.5135 1.0918 1.0918 1.0928 1.5486 1.5486 1.5547 1.5713 1.0916 1.0912 1.5101 1.0904 1.0894 1.5713 1.0911 1.0915 1.51 1.0904 1.0893 1.5141 1.0909 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 9 9 10 1 1 1 3 3 5 2 2 2 4 4 12 3 3 3 7 7 14 2 2 2 6 6 16 5 5 5 7 7 18 4 4 6 2 2 2 7 7 20 1 1 1 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 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 10 11 10 11 11 3 5 8 5 8 8 4 12 13 12 13 13 7 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 6 8 8 7 20 21 20 21 21 111.1081 111.104 110.9412 108.0981 107.7257 107.7137 114.3261 114.3294 117.4256 107.7761 100.6141 100.6339 103.8329 110.2155 111.6949 110.8762 112.5414 107.6945 100.457 110.6708 112.7819 111.9987 112.7361 108.1286 103.834 111.6939 110.2337 112.5324 110.8836 107.6795 100.4573 110.6684 112.7905 111.9816 112.7536 108.122 112.1707 104.3693 104.362 92.4449 112.6413 112.6313 114.2158 114.235 109.8066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 D72 9 9 9 10 10 10 11 11 11 1 1 1 5 5 5 8 8 8 1 1 1 3 3 3 8 8 8 1 1 1 3 3 3 5 5 5 2 2 2 12 12 12 13 13 13 3 3 14 14 15 15 2 2 2 16 16 16 17 17 17 5 5 18 18 19 19 4 4 4 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 5 8 3 5 8 3 5 8 4 12 13 4 12 13 4 12 13 6 16 17 6 16 17 6 16 17 7 20 21 7 20 21 7 20 21 7 14 15 7 14 15 7 14 15 6 8 6 8 6 8 7 18 19 7 18 19 7 18 19 4 8 4 8 4 8 2 20 21 2 20 21 -57.4578 177.6458 60.0791 -177.8499 57.2537 -60.3131 62.3551 -62.5413 179.892 161.3153 42.5151 -77.1604 -70.3886 170.8112 51.1357 34.5176 -84.2825 156.042 -161.2625 77.2237 -42.4443 70.4433 -51.0705 -170.7385 -34.4491 -155.9628 84.3691 179.9921 62.4347 -62.4315 -55.2986 -172.8561 62.2777 55.2637 -62.2938 172.84 1.271 -117.2026 121.5217 119.6165 1.1428 -120.1328 -119.6862 121.8402 0.5645 73.9474 -38.4419 -168.5551 79.0557 -46.3363 -158.7255 -1.3463 117.1069 -121.6217 119.6056 -121.9412 -0.6698 -119.7174 -1.2642 120.0072 -73.8953 38.4985 168.6169 -78.9893 46.4067 158.8004 58.9379 175.1497 -57.2678 -58.9483 57.2635 -175.154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 185 A 177 A 291 185 398.7004949686 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00381 0.00587 0.00759 0.01938 0.02707 0.02935 0.03280 0.03978 0.04114 0.04447 0.04640 0.05243 0.05342 0.05637 0.05652 0.05681 0.05921 0.06429 0.06588 0.06848 0.06877 0.07357 0.07618 0.07621 0.07768 0.08237 0.08654 0.09568 0.10215 0.11344 0.12655 0.15957 0.16000 0.16031 0.17441 0.22834 0.23817 0.24713 0.25994 0.26369 0.27303 0.30143 0.31181 0.31504 0.34497 0.34595 0.34609 0.34634 0.34657 0.34681 0.34707 0.34738 0.34765 0.34767 0.34842 0.34886 0.35487 -1.04705567e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 D67 D68 D69 D70 D71 D72 2.86673 2.08124 2.08124 2.08296 2.93089 2.93090 2.93678 2.96082 2.08157 2.08082 2.85775 2.08006 2.07773 2.96083 2.08082 2.08156 2.85774 2.08006 2.07772 2.86263 2.08110 2.08110 1.94023 1.94026 1.93542 1.88506 1.88018 1.88019 1.99421 1.99427 2.05044 1.88203 1.75658 1.75660 1.81278 1.92239 1.94913 1.93995 1.96877 1.87170 1.75279 1.93664 1.97143 1.95300 1.96867 1.88106 1.81277 1.94911 1.92243 1.96875 1.93996 1.87169 1.75279 1.93661 1.97144 1.95295 1.96872 1.88107 1.95970 1.82200 1.82198 1.61015 1.96822 1.96819 1.99713 1.99714 1.90939 -1.00189 3.10207 1.05005 -3.10255 1.00142 -1.05060 1.08935 -1.08986 3.14130 2.81754 0.73876 -1.33900 -1.22808 2.97633 0.89856 0.60358 -1.47519 2.73023 -2.81750 1.33908 -0.73870 1.22815 -0.89845 -2.97623 -0.60350 -2.73010 1.47531 -3.14156 1.08678 -1.08672 -0.96547 -3.02031 1.08938 0.96544 -1.08940 3.02029 0.02307 -2.04451 2.12417 2.08979 0.02221 -2.09230 -2.09045 2.12515 0.01064 1.29010 -0.67317 -2.93751 1.38240 -0.81297 -2.77624 -0.02318 2.04434 -2.12434 2.09031 -2.12536 -0.01085 -2.08995 -0.02243 2.09207 -1.29003 0.67325 2.93764 -1.38226 0.81308 2.77637 1.03003 3.06010 -1.00003 -1.03005 1.00002 -3.06011 0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00001 -0.00004 -0.00001 -0.00000 0.00005 -0.00001 -0.00000 -0.00004 -0.00000 -0.00001 0.00006 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 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 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00004 -0.00009 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00004 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00006 0.00005 -0.00009 0.00003 0.00006 0.00004 -0.00003 -0.00001 -0.00009 0.00001 -0.00001 -0.00002 0.00005 0.00006 -0.00009 0.00003 0.00006 0.00004 -0.00002 -0.00001 -0.00009 -0.00001 -0.00004 -0.00004 0.00003 0.00002 0.00002 0.00002 0.00001 -0.00008 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00003 -0.00005 0.00008 0.00002 -0.00006 0.00008 -0.00001 -0.00009 0.00005 -0.00003 -0.00010 0.00004 -0.00003 -0.00009 0.00004 -0.00000 -0.00006 0.00007 0.00000 -0.00004 0.00004 0.00001 -0.00003 0.00004 -0.00000 -0.00004 0.00004 -0.00000 -0.00001 0.00003 0.00003 0.00001 0.00005 -0.00002 -0.00003 0.00001 -0.00005 0.00002 0.00003 0.00010 -0.00011 -0.00004 0.00001 0.00003 -0.00001 0.00003 0.00005 0.00001 -0.00001 0.00001 -0.00003 0.00004 -0.00003 -0.00004 -0.00011 0.00010 0.00002 -0.00002 0.00002 -0.00007 0.00003 0.00007 -0.00002 0.00007 -0.00002 -0.00002 -0.00002 0.00016 0.00016 0.00006 -0.00013 -0.00003 -0.00000 0.00018 -0.00001 -0.00001 -0.00014 -0.00000 -0.00003 0.00018 -0.00002 -0.00000 0.00009 -0.00002 -0.00002 0.00006 0.00004 -0.00006 -0.00000 -0.00002 -0.00003 0.00002 -0.00001 0.00010 -0.00024 0.00006 0.00005 0.00005 -0.00010 -0.00007 0.00001 -0.00001 0.00011 -0.00004 0.00006 0.00006 -0.00003 -0.00009 0.00004 0.00006 -0.00006 -0.00013 -0.00000 0.00000 0.00011 -0.00004 0.00008 0.00005 -0.00001 -0.00012 0.00003 -0.00004 0.00004 0.00005 -0.00006 0.00005 0.00006 -0.00006 -0.00006 0.00005 -0.00002 0.00030 0.00016 -0.00009 0.00023 0.00009 -0.00005 0.00027 0.00013 0.00005 0.00006 0.00004 -0.00014 -0.00013 -0.00015 -0.00013 -0.00012 -0.00015 -0.00007 -0.00007 -0.00009 0.00011 0.00010 0.00009 0.00009 0.00009 0.00007 -0.00002 0.00006 -0.00010 0.00012 0.00020 0.00003 -0.00011 -0.00003 -0.00019 0.00015 0.00018 0.00005 0.00006 0.00010 -0.00004 0.00021 0.00024 0.00010 -0.00006 -0.00012 -0.00002 -0.00008 -0.00006 -0.00012 -0.00011 -0.00010 0.00004 -0.00014 -0.00014 0.00000 0.00001 0.00001 0.00015 0.00003 0.00008 -0.00004 0.00001 0.00001 0.00006 -0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00004 -0.00003 -0.00003 -0.00003 0.00016 0.00015 0.00002 -0.00022 -0.00003 -0.00000 0.00019 -0.00001 -0.00001 -0.00023 -0.00001 -0.00003 0.00019 -0.00002 -0.00001 0.00008 -0.00002 -0.00002 0.00007 0.00005 -0.00006 -0.00002 -0.00003 -0.00003 0.00002 -0.00001 0.00015 -0.00024 0.00004 0.00003 0.00007 -0.00012 -0.00009 0.00007 0.00004 0.00002 -0.00001 0.00012 0.00010 -0.00006 -0.00010 -0.00005 0.00008 -0.00007 -0.00014 0.00005 0.00007 0.00002 -0.00001 0.00014 0.00009 -0.00003 -0.00013 -0.00005 -0.00006 -0.00000 0.00001 -0.00002 0.00007 0.00008 -0.00004 -0.00005 -0.00003 -0.00000 0.00032 0.00018 -0.00007 0.00025 0.00011 -0.00003 0.00030 0.00016 0.00008 0.00001 0.00012 -0.00011 -0.00018 -0.00007 -0.00014 -0.00021 -0.00010 -0.00010 -0.00017 -0.00005 0.00008 0.00001 0.00013 0.00009 0.00003 0.00014 -0.00002 0.00002 -0.00006 0.00012 0.00016 0.00008 -0.00011 -0.00007 -0.00015 0.00015 0.00017 0.00007 0.00009 0.00011 0.00001 0.00019 0.00021 0.00011 -0.00011 -0.00010 0.00000 0.00002 -0.00017 -0.00016 -0.00009 -0.00007 0.00003 -0.00011 -0.00008 0.00001 0.00000 0.00002 0.00012 0.00007 0.00005 -0.00008 -0.00010 0.00011 0.00008 -0.00002 0.00004 -0.00009 0.00004 0.00010 -0.00003 2.86678 2.08121 2.08121 2.08293 2.93105 2.93105 2.93680 2.96059 2.08154 2.08081 2.85793 2.08004 2.07772 2.96060 2.08082 2.08153 2.85793 2.08004 2.07771 2.86272 2.08108 2.08108 1.94030 1.94032 1.93537 1.88504 1.88016 1.88016 1.99423 1.99426 2.05058 1.88179 1.75662 1.75663 1.81285 1.92227 1.94905 1.94002 1.96880 1.87171 1.75278 1.93677 1.97152 1.95294 1.96857 1.88101 1.81284 1.94904 1.92229 1.96880 1.94003 1.87171 1.75278 1.93675 1.97153 1.95292 1.96859 1.88102 1.95964 1.82200 1.82199 1.61013 1.96829 1.96828 1.99709 1.99709 1.90937 -1.00190 3.10239 1.05023 -3.10261 1.00168 -1.05049 1.08933 -1.08957 3.14146 2.81762 0.73877 -1.33888 -1.22820 2.97614 0.89849 0.60345 -1.47540 2.73013 -2.81760 1.33892 -0.73875 1.22823 -0.89844 -2.97610 -0.60341 -2.73008 1.47545 -3.14158 1.08681 -1.08678 -0.96534 -3.02014 1.08946 0.96533 -1.08947 3.02013 0.02322 -2.04434 2.12424 2.08988 0.02232 -2.09229 -2.09026 2.12536 0.01075 1.28999 -0.67326 -2.93751 1.38242 -0.81314 -2.77640 -0.02327 2.04427 -2.12431 2.09020 -2.12545 -0.01084 -2.08995 -0.02241 2.09220 -1.28996 0.67330 2.93756 -1.38236 0.81319 2.77645 1.03000 3.06014 -1.00012 -1.03002 1.00012 -3.06014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000011 0.000442 0.000116 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.234772e-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 R20 R21 R22 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 2 9 10 11 3 5 8 4 12 13 7 14 15 6 16 17 7 18 19 8 20 21 1.517 1.1013 1.1013 1.1023 1.551 1.551 1.5541 1.5668 1.1015 1.1011 1.5123 1.1007 1.0995 1.5668 1.1011 1.1015 1.5123 1.1007 1.0995 1.5148 1.1013 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 9 9 10 1 1 1 3 3 5 2 2 2 4 4 12 3 3 3 7 7 14 2 2 2 6 6 16 5 5 5 7 7 18 4 4 6 2 2 2 7 7 20 1 1 1 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 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 10 11 10 11 11 3 5 8 5 8 8 4 12 13 12 13 13 7 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 6 8 8 7 20 21 20 21 21 111.1669 111.1689 110.8916 108.0058 107.7265 107.727 114.2599 114.263 117.4813 107.8321 100.6446 100.646 103.8646 110.1448 111.6771 111.1509 112.802 107.2404 100.4272 110.9616 112.9544 111.8987 112.7967 107.7768 103.8639 111.676 110.1473 112.8008 111.1516 107.2402 100.4276 110.9595 112.9553 111.8957 112.7996 107.7774 112.2824 104.3932 104.3918 92.2547 112.7705 112.7691 114.4271 114.4276 109.4003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 D68 D69 D70 D71 9 9 9 10 10 10 11 11 11 1 1 1 5 5 5 8 8 8 1 1 1 3 3 3 8 8 8 1 1 1 3 3 3 5 5 5 2 2 2 12 12 12 13 13 13 3 3 14 14 15 15 2 2 2 16 16 16 17 17 17 5 5 18 18 19 19 4 4 4 6 6 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 3 5 8 3 5 8 3 5 8 4 12 13 4 12 13 4 12 13 6 16 17 6 16 17 6 16 17 7 20 21 7 20 21 7 20 21 7 14 15 7 14 15 7 14 15 6 8 6 8 6 8 7 18 19 7 18 19 7 18 19 4 8 4 8 4 8 2 20 21 2 20 -57.4043 177.7357 60.1635 -177.7629 57.3772 -60.1951 62.4154 -62.4446 179.9832 161.433 42.3279 -76.7193 -70.3639 170.5309 51.4838 34.5829 -84.5223 156.4306 -161.4309 76.7238 -42.3241 70.3678 -51.4775 -170.5254 -34.578 -156.4233 84.5288 -179.9982 62.268 -62.2642 -55.3172 -173.0509 62.4168 55.3157 -62.418 173.0497 1.3221 -117.1418 121.7058 119.7364 1.2725 -119.8799 -119.7742 121.7619 0.6095 73.9174 -38.5696 -168.3071 79.206 -46.5796 -159.0665 -1.3279 117.1319 -121.7157 119.766 -121.7743 -0.6218 -119.7452 -1.2854 119.867 -73.9134 38.5744 168.3145 -79.1977 46.5862 159.074 59.0161 175.331 -57.2974 -59.0178 57.2971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0151986573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 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AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21/rA:21nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2977,-.0001,.0438;-.7814,-.0001,-.0119;-.1685,1.2532,-.689;1.3201,1.2555,-.1969;-.1682,-1.2531,-.6891;1.3203,-1.2554,-.1968;1.3322,.0001,.6457;-.0141,0,1.34;-2.6762,.8907,.5695;-2.6762,-.8916,.5684;-2.7286,.0005,-.9709;-.6978,2.1605,-.3573;-.2549,1.206,-1.7857;1.5349,2.1539,.4018;2.0445,1.2205,-1.0234;-.2544,-1.2056,-1.7859;-.6975,-2.1606,-.3579;1.5348,-2.1537,.4022;2.0448,-1.2207,-1.0231;-.2147,-.8992,1.9434;-.2149,.8991,1.9434; 3.1469231 2.2172280 1.8429595 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21/rA:21nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.1354,-.3877,.0058;-.6426,-.1182,.018;-.2437,1.2834,-.513;1.206,1.4964,.0418;.2017,-1.1728,-.744;1.6522,-.9644,-.1895;1.4179,.1852,.7647;.0748,-.1178,1.3965;-2.6807,.3675,.5934;-2.3642,-1.3785,.4288;-2.531,-.3624,-1.0228;-.9347,2.0475,-.1233;-.2912,1.3306,-1.6121;1.2421,2.355,.7297;1.9474,1.6703,-.7512;.1377,-1.0342,-1.8345;-.167,-2.1866,-.5216;2.0073,-1.8657,.333;2.3815,-.7232,-.9762;.0206,-1.0928,1.9056;-.2988,.6684,2.0712; 0.000000 1.517010 0.000000 2.576866 1.550962 0.000000 3.836193 2.454577 1.566797 0.000000 2.576914 1.550965 2.506838 2.958192 0.000000 3.836210 2.454573 2.958230 2.511590 1.566804 0.000000 3.678316 2.212496 2.366311 1.512256 2.366319 1.512251 0.000000 2.625321 1.554079 2.389790 2.391765 2.389815 2.391739 1.514840 0.000000 1.101345 2.172751 2.828773 4.084732 3.531154 4.600040 4.106164 2.910881 0.000000 1.101343 2.172775 3.531143 4.600129 2.828659 4.084707 4.106304 2.911144 1.782077 0.000000 1.102257 2.169990 2.863600 4.307419 2.863888 4.307617 4.369037 3.564155 1.779655 1.779659 0.000000 2.718168 2.189875 1.101517 2.216677 3.470842 3.970849 3.129139 2.831505 2.526729 3.753065 3.027331 0.000000 2.995190 2.208979 1.101122 2.237084 2.695005 3.326698 3.143579 3.359114 3.391398 3.975113 2.868854 1.773350 0.000000 4.410675 3.189875 2.213676 1.100719 3.962243 3.468583 2.177191 2.814545 4.399646 5.199491 4.969075 2.358136 2.980698 0.000000 4.634438 3.240159 2.237722 1.099485 3.336285 2.710012 2.187294 3.364055 4.992461 5.410870 4.925641 2.973778 2.422357 1.777480 0.000000 2.995266 2.208969 2.694941 3.326544 1.101123 2.237076 3.143517 3.359106 3.975269 3.391222 2.869181 3.684429 2.413563 4.391047 3.429694 0.000000 2.718253 2.189909 3.470852 3.970856 1.101515 2.216690 3.129215 2.831624 3.753045 2.526615 3.027767 4.321557 3.684457 4.917080 4.404503 1.773347 0.000000 4.410593 3.189778 3.962224 3.468572 2.213657 1.100721 2.177151 2.814404 5.199204 4.399529 4.969277 4.916984 4.391171 4.307807 3.699025 2.980736 2.358122 0.000000 4.634525 3.240231 3.336456 2.710102 2.237737 1.099483 2.187324 3.364073 5.410938 4.992421 4.925896 4.404653 3.430013 3.699071 2.442892 2.422360 2.973729 1.777487 0.000000 2.958853 2.225481 3.400853 3.403410 2.657021 2.658618 2.210722 1.101270 3.339306 2.819505 3.952117 3.858816 4.283015 3.842150 4.290277 3.742419 2.668902 2.649054 3.743692 0.000000 2.958806 2.225465 2.656961 2.658659 3.400865 3.403393 2.210729 1.101271 2.819163 3.339636 3.951940 2.668716 3.742364 2.649246 3.743726 4.282981 3.858926 3.842021 4.290317 1.797580 0.000000 C8H13(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21/rA:21nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2971,0,.0431;-.7811,0,-.0117;-.1679,1.2534,-.6887;1.3197,1.2558,-.197;-.1678,-1.2534,-.6887;1.3198,-1.2558,-.1969;1.3315,0,.6455;-.0146,0,1.3402;-2.6761,.8909,.5682;-2.6761,-.8912,.5677;-2.7271,.0002,-.9718;-.6975,2.1607,-.3575;-.2548,1.2068,-1.7854;1.5351,2.154,.4019;2.0445,1.2214,-1.0231;-.2546,-1.2067,-1.7854;-.6973,-2.1608,-.3577;1.5351,-2.1539,.402;2.0446,-1.2215,-1.023;-.2154,-.8988,1.9441;-.2155,.8988,1.9441; 3.1461326 2.2182643 1.8433315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21/rA:21nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.1354,-.3877,.0058;-.6426,-.1182,.018;-.2437,1.2834,-.513;1.206,1.4964,.0418;.2017,-1.1728,-.744;1.6522,-.9644,-.1895;1.4179,.1852,.7647;.0748,-.1178,1.3965;-2.6807,.3675,.5934;-2.3642,-1.3785,.4288;-2.531,-.3624,-1.0228;-.9347,2.0475,-.1233;-.2912,1.3306,-1.6121;1.2421,2.355,.7297;1.9474,1.6703,-.7512;.1377,-1.0342,-1.8345;-.167,-2.1866,-.5216;2.0073,-1.8657,.333;2.3815,-.7232,-.9762;.0206,-1.0928,1.9056;-.2988,.6684,2.0712; 0.000000 1.517010 0.000000 2.576866 1.550962 0.000000 3.836193 2.454577 1.566797 0.000000 2.576914 1.550965 2.506838 2.958192 0.000000 3.836210 2.454573 2.958230 2.511590 1.566804 0.000000 3.678316 2.212496 2.366311 1.512256 2.366319 1.512251 0.000000 2.625321 1.554079 2.389790 2.391765 2.389815 2.391739 1.514840 0.000000 1.101345 2.172751 2.828773 4.084732 3.531154 4.600040 4.106164 2.910881 0.000000 1.101343 2.172775 3.531143 4.600129 2.828659 4.084707 4.106304 2.911144 1.782077 0.000000 1.102257 2.169990 2.863600 4.307419 2.863888 4.307617 4.369037 3.564155 1.779655 1.779659 0.000000 2.718168 2.189875 1.101517 2.216677 3.470842 3.970849 3.129139 2.831505 2.526729 3.753065 3.027331 0.000000 2.995190 2.208979 1.101122 2.237084 2.695005 3.326698 3.143579 3.359114 3.391398 3.975113 2.868854 1.773350 0.000000 4.410675 3.189875 2.213676 1.100719 3.962243 3.468583 2.177191 2.814545 4.399646 5.199491 4.969075 2.358136 2.980698 0.000000 4.634438 3.240159 2.237722 1.099485 3.336285 2.710012 2.187294 3.364055 4.992461 5.410870 4.925641 2.973778 2.422357 1.777480 0.000000 2.995266 2.208969 2.694941 3.326544 1.101123 2.237076 3.143517 3.359106 3.975269 3.391222 2.869181 3.684429 2.413563 4.391047 3.429694 0.000000 2.718253 2.189909 3.470852 3.970856 1.101515 2.216690 3.129215 2.831624 3.753045 2.526615 3.027767 4.321557 3.684457 4.917080 4.404503 1.773347 0.000000 4.410593 3.189778 3.962224 3.468572 2.213657 1.100721 2.177151 2.814404 5.199204 4.399529 4.969277 4.916984 4.391171 4.307807 3.699025 2.980736 2.358122 0.000000 4.634525 3.240231 3.336456 2.710102 2.237737 1.099483 2.187324 3.364073 5.410938 4.992421 4.925896 4.404653 3.430013 3.699071 2.442892 2.422360 2.973729 1.777487 0.000000 2.958853 2.225481 3.400853 3.403410 2.657021 2.658618 2.210722 1.101270 3.339306 2.819505 3.952117 3.858816 4.283015 3.842150 4.290277 3.742419 2.668902 2.649054 3.743692 0.000000 2.958806 2.225465 2.656961 2.658659 3.400865 3.403393 2.210729 1.101271 2.819163 3.339636 3.951940 2.668716 3.742364 2.649246 3.743726 4.282981 3.858926 3.842021 4.290317 1.797580 0.000000 C8H13(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21/rA:21nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2971,0,.0431;-.7811,0,-.0117;-.1679,1.2534,-.6887;1.3197,1.2558,-.197;-.1678,-1.2534,-.6887;1.3198,-1.2558,-.1969;1.3315,0,.6455;-.0146,0,1.3402;-2.6761,.8909,.5682;-2.6761,-.8912,.5677;-2.7271,.0002,-.9718;-.6975,2.1607,-.3575;-.2548,1.2068,-1.7854;1.5351,2.154,.4019;2.0445,1.2214,-1.0231;-.2546,-1.2067,-1.7854;-.6973,-2.1608,-.3577;1.5351,-2.1539,.402;2.0446,-1.2215,-1.023;-.2154,-.8988,1.9441;-.2155,.8988,1.9441; 3.1461326 2.2182643 1.8433315 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= 185 185 185 185 185 MxSgAt= 21 MxSgA2= 21. 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= 185 185 185 185 185 MxSgAt= 21 MxSgA2= 21. 1 0.7538 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C H H H H H H H H H H H H H 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00054 0.06163 0.05344 -0.00540 0.05347 -0.00541 0.40377 -0.00556 0.00005 0.00005 0.00174 0.00040 -0.00022 0.00593 0.00032 -0.00022 0.00041 0.00592 0.00032 0.00159 0.00159 0.61013 69.28076 60.08062 -6.07622 60.10995 -6.08028 453.91794 -6.25074 0.24457 0.23395 7.77815 1.79847 -0.96582 26.52332 1.43206 -0.98092 1.81534 26.47707 1.44416 7.10541 7.10522 0.21771 24.72110 21.43826 -2.16815 21.44873 -2.16960 161.96921 -2.23042 0.08727 0.08348 2.77544 0.64174 -0.34463 9.46418 0.51100 -0.35002 0.64776 9.44768 0.51531 2.53539 2.53532 0.20352 23.10957 20.04074 -2.02681 20.05052 -2.02816 151.41073 -2.08502 0.08158 0.07804 2.59451 0.59991 -0.32216 8.84723 0.47768 -0.32720 0.60553 8.83180 0.48172 2.37011 2.37005 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.011951 0.012384 0.045197 -0.018332 0.045183 -0.018320 0.400107 0.029188 0.003749 0.003747 0.002589 0.000886 -0.001432 -0.009323 -0.006070 -0.001438 0.000881 -0.009324 -0.006070 0.006799 0.006803 -0.006090 -0.028161 -0.027453 0.010926 -0.027480 0.010943 -0.493357 -0.018816 -0.001731 -0.001726 -0.002472 0.003516 -0.005119 0.019634 -0.001989 -0.005124 0.003523 0.019643 -0.001969 -0.006347 -0.006348 -0.005861 0.015777 -0.017744 0.007406 -0.017704 0.007377 0.093250 -0.010371 -0.002018 -0.002021 -0.000116 -0.004402 0.006551 -0.010311 0.008059 0.006562 -0.004404 -0.010319 0.008039 -0.000452 -0.000455 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.000003 -0.000002 -0.012209 -0.003967 0.012180 0.003972 0.000177 -0.000006 -0.001568 0.001571 -0.000001 -0.006736 -0.001777 0.000318 0.004223 0.001775 0.006734 -0.000306 -0.004234 0.008798 -0.008795 0.003958 0.033692 0.033121 0.007938 0.033188 0.007923 0.718426 -0.015791 -0.000497 -0.000490 0.001522 0.002280 0.004718 0.000618 -0.004420 0.004718 0.002287 0.000622 -0.004422 -0.010072 -0.010068 0.000002 -0.000006 -0.010253 -0.025261 0.010253 0.025259 0.000145 0.000000 0.000446 -0.000446 -0.000005 -0.000019 -0.002870 -0.005555 -0.012486 0.002863 0.000025 0.005537 0.012492 -0.005557 0.005554 -0.2076 -0.0024 0.9782 -7.0E-4 1.0 0.0023 0.9782 2.0E-4 0.2076 -0.0067 -0.0061 0.0128 -0.899 -0.817 1.716 -0.321 -0.292 0.612 -0.3 -0.273 0.573 1 C 13 -2.0E-4 1.0 3.0E-4 0.7247 3.0E-4 -0.6891 0.6891 -1.0E-4 0.7247 -0.0282 -0.0197 0.0478 -3.779 -2.637 6.416 -1.348 -0.941 2.29 -1.261 -0.88 2.14 2 C 13 -0.2145 0.6222 0.7529 0.3735 0.7645 -0.5253 0.9025 -0.1686 0.3964 -0.0357 -0.0264 0.062 -4.784 -3.539 8.323 -1.707 -1.263 2.97 -1.596 -1.18 2.776 3 C 13 0.8539 -0.2513 -0.4557 0.4976 0.6508 0.5735 -0.1524 0.7165 -0.6807 -0.0214 -0.0144 0.0358 -2.872 -1.928 4.8 -1.025 -0.688 1.713 -0.958 -0.643 1.601 4 C 13 -0.2152 -0.6222 0.7527 -0.3736 0.7646 0.5252 0.9023 0.1682 0.397 -0.0357 -0.0264 0.0621 -4.786 -3.541 8.328 -1.708 -1.264 2.972 -1.597 -1.181 2.778 5 C 13 0.8537 0.2514 -0.456 -0.498 0.6503 -0.5737 0.1523 0.7168 0.6804 -0.0214 -0.0144 0.0358 -2.869 -1.93 4.799 -1.024 -0.689 1.712 -0.957 -0.644 1.601 6 C 13 0.0 1.0 -3.0E-4 -0.6289 2.0E-4 0.7774 0.7774 2.0E-4 0.6289 -0.4934 -0.4879 0.9813 -66.204 -65.478 131.682 -23.623 -23.364 46.987 -22.083 -21.841 43.924 7 C 13 3.0E-4 1.0 4.0E-4 0.3305 -5.0E-4 0.9438 0.9438 -1.0E-4 -0.3305 -0.0188 -0.0159 0.0347 -2.525 -2.134 4.659 -0.901 -0.761 1.662 -0.842 -0.712 1.554 8 C 13 0.1346 0.7389 -0.6603 0.242 0.6216 0.745 0.9609 -0.2601 -0.0951 -0.0024 -0.0018 0.0042 -1.289 -0.964 2.253 -0.46 -0.344 0.804 -0.43 -0.322 0.752 9 H 1 -0.1347 0.7356 0.6639 0.2424 -0.6252 0.7419 0.9608 0.2608 -0.0941 -0.0024 -0.0018 0.0042 -1.289 -0.963 2.252 -0.46 -0.344 0.804 -0.43 -0.321 0.751 10 H 1 -6.0E-4 1.0 0.0026 -0.4097 -0.0026 0.9122 0.9122 -5.0E-4 0.4097 -0.0025 -8.0E-4 0.0033 -1.319 -0.427 1.746 -0.471 -0.152 0.623 -0.44 -0.142 0.582 11 H 1 -0.5958 -0.4055 0.6932 0.4818 0.5101 0.7125 -0.6425 0.7586 -0.1086 -0.0064 -0.0029 0.0092 -3.388 -1.533 4.922 -1.209 -0.547 1.756 -1.13 -0.511 1.642 12 H 1 0.2435 0.9613 0.1287 0.876 -0.161 -0.4547 0.4164 -0.2235 0.8813 -0.006 -0.0036 0.0095 -3.177 -1.896 5.073 -1.134 -0.677 1.81 -1.06 -0.633 1.692 13 H 1 -0.2909 0.1709 0.9414 0.9567 0.0449 0.2875 0.0068 0.9843 -0.1766 -0.0115 -0.0091 0.0206 -6.141 -4.867 11.009 -2.191 -1.737 3.928 -2.049 -1.624 3.672 14 H 1 -0.2932 0.8267 0.4802 0.9246 0.1175 0.3624 -0.2432 -0.5502 0.7988 -0.0107 -0.0073 0.018 -5.73 -3.877 9.607 -2.045 -1.383 3.428 -1.911 -1.293 3.204 15 H 1 -0.2442 0.9613 -0.1279 0.876 0.1621 -0.4543 0.416 0.2229 0.8816 -0.006 -0.0036 0.0095 -3.178 -1.897 5.075 -1.134 -0.677 1.811 -1.06 -0.633 1.693 16 H 1 -0.5958 0.4044 0.6939 0.4823 -0.5106 0.7118 0.6422 0.7587 0.1092 -0.0064 -0.0029 0.0092 -3.39 -1.533 4.922 -1.21 -0.547 1.756 -1.131 -0.511 1.642 17 H 1 -0.2915 -0.1702 0.9413 0.9565 -0.0453 0.2881 -0.0064 0.9844 0.176 -0.0115 -0.0091 0.0206 -6.143 -4.867 11.01 -2.192 -1.737 3.929 -2.049 -1.624 3.672 18 H 1 0.2943 0.8262 -0.4803 0.9242 -0.118 0.3633 -0.2435 0.5508 0.7983 -0.0107 -0.0073 0.018 -5.73 -3.878 9.608 -2.045 -1.384 3.428 -1.911 -1.294 3.205 19 H 1 -0.3964 0.9122 0.1041 0.5179 0.1286 0.8457 0.7581 0.3891 -0.5234 -0.0108 -0.0075 0.0183 -5.765 -3.983 9.747 -2.057 -1.421 3.478 -1.923 -1.328 3.251 20 H 1 -2.83756429e-01 -1.40560582e-04 -1.84698346e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004385334 0.000790533 -0.000057666 0.002349428 0.000348810 0.001002031 0.006320354 -0.003693269 0.004420487 -0.006101987 -0.005297919 -0.000445046 0.004788595 0.004835968 0.005205152 -0.007567196 0.002810263 0.000363756 -0.000972096 -0.000154535 0.000057290 0.002271301 0.000977894 -0.006516245 -0.003214153 0.004297774 0.003469063 -0.001404887 -0.005707310 0.002539880 -0.002147396 0.000177606 -0.005870357 -0.004203968 0.004486730 0.001957571 -0.000628640 0.000526987 -0.006511190 0.000509205 0.005335677 0.004182525 0.004587475 0.001352632 -0.004745559 -0.000619530 0.000494535 -0.006529675 -0.002338933 -0.006000953 0.001010286 0.002461069 -0.005495786 0.003168244 0.004640946 0.001233585 -0.004791760 -0.000617336 -0.005893947 0.003554919 -0.002497587 0.004574726 0.004536293 0.007567196 0.003830191 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.7538 0.7538 open 1 1 1 -312.299927631175 -312.299928610130 -0.000000978955 -312.299928664622 -0.000000054493 -312.299928682719 -0.000000018096 -312.299928683971 -0.000000001253 -312.299928684182 -0.000000000210 -312.299928684236 -0.000000000054 -312.299928684237 -0.000000000001 -312.299928684 8 0.7538 3.083589964035e+02 -1.516489285083e+03 4.979801187262e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411521 LenY= 2147376855 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. 0.7538 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C H H H H H H H H H H H H H 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00085 0.06224 0.05395 -0.00598 0.05395 -0.00598 0.40398 -0.00646 0.00004 0.00004 0.00173 0.00046 -0.00019 0.00596 0.00032 -0.00019 0.00046 0.00596 0.00032 0.00160 0.00160 0.95190 69.96651 60.64496 -6.72271 60.64765 -6.72361 454.14746 -7.25876 0.16904 0.16739 7.71868 2.03796 -0.84296 26.65047 1.41127 -0.84463 2.03885 26.64764 1.41242 7.13562 7.13570 0.33966 24.96579 21.63963 -2.39883 21.64059 -2.39915 162.05111 -2.59011 0.06032 0.05973 2.75422 0.72719 -0.30079 9.50955 0.50358 -0.30139 0.72751 9.50854 0.50399 2.54617 2.54620 0.31752 23.33832 20.22898 -2.24245 20.22988 -2.24276 151.48729 -2.42126 0.05639 0.05584 2.57467 0.67979 -0.28118 8.88964 0.47075 -0.28174 0.68009 8.88870 0.47113 2.38019 2.38021 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.012464 0.012475 0.043755 -0.017916 0.043756 -0.017916 0.403005 0.029613 0.003723 0.003723 0.002552 0.000871 -0.001451 -0.009259 -0.006012 -0.001452 0.000870 -0.009259 -0.006011 0.006644 0.006646 -0.006285 -0.028011 -0.026645 0.010796 -0.026648 0.010796 -0.494351 -0.019147 -0.001704 -0.001703 -0.002472 0.003441 -0.004955 0.019509 -0.001947 -0.004956 0.003443 0.019510 -0.001946 -0.006227 -0.006228 -0.006179 0.015536 -0.017110 0.007120 -0.017108 0.007119 0.091346 -0.010465 -0.002019 -0.002020 -0.000080 -0.004312 0.006406 -0.010250 0.007959 0.006407 -0.004313 -0.010251 0.007957 -0.000418 -0.000418 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.000000 0.000001 -0.012065 -0.004009 0.012064 0.004007 0.000030 0.000002 -0.001577 0.001578 -0.000000 -0.006630 -0.001771 0.000373 0.004220 0.001771 0.006629 -0.000373 -0.004221 0.008678 -0.008677 0.003966 0.033615 0.032429 0.008011 0.032435 0.008007 0.719541 -0.015665 -0.000485 -0.000484 0.001530 0.002251 0.004678 0.000596 -0.004444 0.004678 0.002251 0.000597 -0.004445 -0.009979 -0.009979 0.000000 0.000001 -0.010265 -0.025307 0.010266 0.025306 0.000024 -0.000001 0.000463 -0.000463 -0.000001 -0.000123 -0.002884 -0.005409 -0.012355 0.002884 0.000124 0.005407 0.012355 -0.005537 0.005536 -0.1998 -2.0E-4 0.9798 -1.0E-4 1.0 2.0E-4 0.9798 0.0 0.1998 -0.007 -0.0063 0.0133 -0.938 -0.843 1.781 -0.335 -0.301 0.636 -0.313 -0.281 0.594 1 C 13 -0.0 1.0 0.0 0.723 0.0 -0.6908 0.6908 0.0 0.723 -0.028 -0.0196 0.0477 -3.759 -2.636 6.395 -1.341 -0.941 2.282 -1.254 -0.879 2.133 2 C 13 -0.2144 0.6236 0.7518 0.3782 0.7626 -0.5247 0.9006 -0.1718 0.3993 -0.0349 -0.0256 0.0604 -4.68 -3.431 8.11 -1.67 -1.224 2.894 -1.561 -1.144 2.705 3 C 13 0.8312 -0.277 -0.4821 0.5339 0.6397 0.5529 -0.1553 0.717 -0.6796 -0.0212 -0.0144 0.0357 -2.848 -1.936 4.784 -1.016 -0.691 1.707 -0.95 -0.646 1.596 4 C 13 -0.2144 -0.6236 0.7518 -0.3782 0.7626 0.5247 0.9005 0.1718 0.3994 -0.0349 -0.0256 0.0604 -4.68 -3.431 8.111 -1.67 -1.224 2.894 -1.561 -1.144 2.705 5 C 13 0.8312 0.277 -0.4821 -0.5339 0.6397 -0.553 0.1552 0.717 0.6796 -0.0212 -0.0144 0.0356 -2.848 -1.936 4.784 -1.016 -0.691 1.707 -0.95 -0.646 1.596 6 C 13 0.0 1.0 -1.0E-4 -0.6278 0.0 0.7784 0.7784 0.0 0.6278 -0.4944 -0.489 0.9834 -66.337 -65.625 131.962 -23.671 -23.417 47.087 -22.128 -21.89 44.018 7 C 13 -0.0 1.0 0.0 0.3257 -0.0 0.9455 0.9455 0.0 -0.3257 -0.0191 -0.0159 0.035 -2.569 -2.128 4.698 -0.917 -0.759 1.676 -0.857 -0.71 1.567 8 C 13 0.1333 0.7266 -0.674 0.2463 0.6345 0.7327 0.96 -0.2637 -0.0944 -0.0024 -0.0018 0.0042 -1.293 -0.951 2.243 -0.461 -0.339 0.8 -0.431 -0.317 0.748 9 H 1 -0.1333 0.7261 0.6745 0.2464 -0.6349 0.7322 0.96 0.2638 -0.0942 -0.0024 -0.0018 0.0042 -1.292 -0.95 2.243 -0.461 -0.339 0.8 -0.431 -0.317 0.748 10 H 1 -1.0E-4 1.0 4.0E-4 -0.417 -4.0E-4 0.9089 0.9089 -1.0E-4 0.417 -0.0025 -8.0E-4 0.0033 -1.319 -0.417 1.736 -0.471 -0.149 0.619 -0.44 -0.139 0.579 11 H 1 -0.5992 -0.4036 0.6914 0.4773 0.5133 0.7133 -0.6428 0.7574 -0.1149 -0.0062 -0.0029 0.0091 -3.303 -1.545 4.848 -1.179 -0.551 1.73 -1.102 -0.515 1.617 12 H 1 0.2492 0.9595 0.1311 0.8739 -0.1644 -0.4575 0.4174 -0.2286 0.8795 -0.0058 -0.0036 0.0094 -3.1 -1.903 5.003 -1.106 -0.679 1.785 -1.034 -0.635 1.669 13 H 1 -0.2915 0.1683 0.9417 0.9565 0.0421 0.2886 0.0089 0.9848 -0.1733 -0.0114 -0.0091 0.0205 -6.083 -4.835 10.919 -2.171 -1.725 3.896 -2.029 -1.613 3.642 14 H 1 -0.295 0.8266 0.4793 0.9233 0.1175 0.3656 -0.2459 -0.5503 0.7979 -0.0106 -0.0072 0.0179 -5.664 -3.86 9.524 -2.021 -1.377 3.399 -1.889 -1.288 3.177 15 H 1 -0.2493 0.9595 -0.1311 0.8739 0.1646 -0.4574 0.4173 0.2286 0.8795 -0.0058 -0.0036 0.0094 -3.1 -1.903 5.003 -1.106 -0.679 1.785 -1.034 -0.635 1.669 16 H 1 -0.5992 0.4035 0.6915 0.4774 -0.5133 0.7132 0.6427 0.7575 0.115 -0.0062 -0.0029 0.0091 -3.303 -1.544 4.848 -1.179 -0.551 1.73 -1.102 -0.515 1.617 17 H 1 -0.2916 -0.1682 0.9416 0.9565 -0.0421 0.2886 -0.0089 0.9848 0.1732 -0.0114 -0.0091 0.0205 -6.083 -4.835 10.919 -2.171 -1.725 3.896 -2.029 -1.613 3.642 18 H 1 0.295 0.8266 -0.4793 0.9233 -0.1175 0.3657 -0.246 0.5504 0.7979 -0.0106 -0.0072 0.0179 -5.664 -3.86 9.524 -2.021 -1.377 3.398 -1.889 -1.288 3.177 19 H 1 -0.3955 0.9121 0.108 0.5213 0.1262 0.844 0.7562 0.3901 -0.5254 -0.0106 -0.0074 0.0181 -5.679 -3.953 9.633 -2.027 -1.411 3.437 -1.894 -1.319 3.213 20 H 1 PT1322.700S Tue Apr 23 17:10:06 2024 -10.30630 -10.30248 -10.29358 -10.29353 -10.29119 -10.29114 -10.28858 -10.28837 -0.98056 -0.84619 -0.83521 -0.78637 -0.74868 -0.69377 -0.63737 -0.59578 -0.56657 -0.55242 -0.54319 -0.49884 -0.49322 -0.47990 -0.45956 -0.44394 -0.43155 -0.42034 -0.40845 -0.40733 -0.37984 -0.37467 -0.27861 0.12473 0.15609 0.16014 0.16582 0.19438 0.20203 0.21127 0.21786 0.22003 0.23103 0.24466 0.25397 0.25417 0.27017 0.28146 0.30365 0.30908 0.31489 0.32024 0.34582 0.37760 0.40909 0.46281 0.49720 0.50970 0.51787 0.54313 0.58254 0.59098 0.60698 0.61767 0.64723 0.66638 0.66830 0.67276 0.70309 0.72303 0.72671 0.73125 0.73651 0.74229 0.75635 0.75911 0.76272 0.76986 0.77240 0.77673 0.78720 0.79992 0.80078 0.81717 0.82075 0.82170 0.83097 0.85206 0.86168 0.93507 0.96809 0.99468 1.02964 1.08356 1.09183 1.15957 1.20654 1.23510 1.26056 1.29525 1.36669 1.38154 1.39438 1.45092 1.51104 1.53253 1.60757 1.62284 1.66344 1.66758 1.67655 1.70731 1.76142 1.76268 1.78505 1.79420 1.81948 1.82571 1.83889 1.85231 1.86129 1.86499 1.88850 1.90195 1.90647 1.92324 1.93085 1.93659 1.95425 1.96603 2.00195 2.00682 2.01004 2.01595 2.02177 2.07168 2.10209 2.10380 2.15236 2.16300 2.16621 2.17625 2.23439 2.25584 2.28770 2.30063 2.34504 2.35584 2.38664 2.43218 2.46100 2.49534 2.50635 2.52341 2.52687 2.58778 2.63886 2.64470 2.66364 2.70652 2.72717 2.75516 2.79143 2.80113 2.84846 2.91644 2.93130 2.96061 2.97043 2.97090 3.00100 3.00896 3.02727 3.06182 3.08806 3.10473 3.14832 3.16439 3.21640 -10.30546 -10.29263 -10.29258 -10.29145 -10.29141 -10.28992 -10.28880 -10.28831 -0.97165 -0.83919 -0.83240 -0.78238 -0.74326 -0.69161 -0.63185 -0.58746 -0.56420 -0.55072 -0.52332 -0.49342 -0.49187 -0.47823 -0.45546 -0.44149 -0.42754 -0.41645 -0.40528 -0.40266 -0.37484 -0.37062 0.02443 0.12592 0.15739 0.16092 0.16620 0.19497 0.20250 0.21215 0.21797 0.22125 0.23163 0.25015 0.25431 0.25505 0.27910 0.28267 0.30804 0.31045 0.32017 0.32419 0.35243 0.38357 0.41872 0.46514 0.49786 0.51424 0.51941 0.54829 0.59320 0.60290 0.61164 0.63931 0.64802 0.66762 0.67156 0.67679 0.70568 0.72737 0.72799 0.73710 0.74196 0.74529 0.75681 0.76059 0.76486 0.77131 0.77480 0.77845 0.78882 0.80078 0.80163 0.81826 0.82316 0.82327 0.83188 0.85496 0.86632 0.93787 0.97215 0.99779 1.04552 1.08467 1.09561 1.16042 1.20806 1.23704 1.26781 1.29786 1.36858 1.38476 1.39595 1.45188 1.51203 1.53400 1.61261 1.62307 1.66607 1.67084 1.67743 1.71170 1.76448 1.76796 1.79615 1.79927 1.82729 1.82915 1.84216 1.85364 1.86286 1.86983 1.88970 1.90412 1.90847 1.93181 1.93559 1.93784 1.95956 1.97101 2.00485 2.01088 2.01097 2.01686 2.02621 2.07393 2.10552 2.10567 2.16204 2.16745 2.17197 2.17945 2.23874 2.26278 2.29530 2.30564 2.34596 2.36243 2.39285 2.43845 2.46812 2.49845 2.51026 2.52602 2.53119 2.59418 2.64363 2.64635 2.66691 2.71359 2.73580 2.75820 2.79520 2.80892 2.85064 2.92653 2.93247 2.96212 2.97171 2.98011 3.00223 3.01382 3.02942 3.06376 3.08948 3.10680 3.15185 3.16534 3.21957 2-A. -2.78952380e-01 -7.44176144e-06 -1.82032817e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7090 -0.0000 -0.4627 0.8466 -53.1035 -50.0743 -51.1515 -0.0001 -1.6841 -0.0001 -1.6604 1.3688 0.2916 -0.0001 -1.6841 -0.0001 -4.7038 -0.0005 -3.8016 -0.7792 -0.0001 -4.0187 -1.9705 0.0003 3.3979 -0.0001 -587.9201 -370.2763 -237.1739 -0.0004 -10.2839 0.0022 0.0003 -4.6006 -0.0008 -155.9155 -135.9741 -101.6785 0.0001 -0.7101 -0.0017 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -312.2999287 0.753793 0. 0.750011 8.29E-9 2.763E-5 -1.0956373,0.9844913,0.1111461,-0.2609581,-1.2997325,-0.1504252 C01 [X(C8H13)] -0.2694831 -0.0306785 -0.19336 -0.000019588 -0.000003445 0.000000114 -0.000057183 -0.000014859 0.000054557 0.000063317 0.000050763 -0.000014893 -0.000054031 0.000063776 -0.000055029 0.000077908 -0.000016638 -0.000025387 -0.000033276 -0.000074352 -0.000063235 0.000021681 0.000000704 0.000047976 -0.000034318 -0.000009106 0.000030623 -0.000000586 -0.000007691 -0.000007155 -0.000002616 0.000008166 -0.000003764 0.000005686 -0.000001327 0.000009103 0.000002999 -0.000016196 0.000003756 0.000001765 -0.000010595 0.000001839 0.000005448 -0.000008224 -0.000000119 0.000004173 -0.000006260 0.000007042 -0.000002177 0.000008830 0.000004270 -0.000003790 0.000015258 0.000008737 0.000004265 0.000009606 -0.000001058 0.000002091 0.000008181 0.000008006 0.000007824 0.000006457 -0.000002406 0.000010407 -0.000003048 -0.000002978 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21/rA:21nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.1354,-.3877,.0058;-.6426,-.1182,.018;-.2437,1.2834,-.513;1.206,1.4964,.0418;.2017,-1.1728,-.744;1.6522,-.9643,-.1895;1.4179,.1852,.7647;.0748,-.1178,1.3965;-2.6807,.3675,.5934;-2.3642,-1.3785,.4288;-2.531,-.3624,-1.0228;-.9347,2.0475,-.1233;-.2912,1.3306,-1.6121;1.2421,2.355,.7297;1.9474,1.6703,-.7512;.1377,-1.0342,-1.8345;-.167,-2.1866,-.5216;2.0073,-1.8657,.333;2.3815,-.7232,-.9762;.0206,-1.0928,1.9056;-.2988,.6684,2.0712; Gaussian 16 GINC-N1831 HUILINGS Title Card Required ES64L-G16RevA.03 57 C1[X(C8H13)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21/rA:21nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.1354,-.3877,.0058;-.6426,-.1182,.018;-.2437,1.2834,-.513;1.206,1.4964,.0418;.2017,-1.1728,-.744;1.6522,-.9644,-.1895;1.4179,.1852,.7647;.0748,-.1178,1.3965;-2.6807,.3675,.5934;-2.3642,-1.3785,.4288;-2.531,-.3624,-1.0228;-.9347,2.0475,-.1233;-.2912,1.3306,-1.6121;1.2421,2.355,.7297;1.9474,1.6703,-.7512;.1377,-1.0342,-1.8345;-.167,-2.1866,-.5216;2.0073,-1.8657,.333;2.3815,-.7232,-.9762;.0206,-1.0928,1.9056;-.2988,.6684,2.0712; 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 18 19 20 21 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 3.6000000 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 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "/work/2940568.1.pod_smp.q/Gau-15423.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 2 9 10 11 3 5 8 4 12 13 7 14 15 6 16 17 7 18 19 8 20 21 1.517 1.1013 1.1013 1.1023 1.551 1.551 1.5541 1.5668 1.1015 1.1011 1.5123 1.1007 1.0995 1.5668 1.1011 1.1015 1.5123 1.1007 1.0995 1.5148 1.1013 1.1013 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 9 9 10 1 1 1 3 3 5 2 2 2 4 4 12 3 3 3 7 7 14 2 2 2 6 6 16 5 5 5 7 7 18 4 4 6 2 2 2 7 7 20 1 1 1 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 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 10 11 10 11 11 3 5 8 5 8 8 4 12 13 12 13 13 7 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 6 8 8 7 20 21 20 21 21 111.1669 111.1689 110.8916 108.0058 107.7265 107.727 114.2599 114.263 117.4813 107.8321 100.6446 100.646 103.8646 110.1448 111.6771 111.1509 112.802 107.2404 100.4272 110.9616 112.9544 111.8987 112.7967 107.7768 103.8639 111.676 110.1473 112.8008 111.1516 107.2402 100.4276 110.9595 112.9553 111.8957 112.7996 107.7774 112.2824 104.3932 104.3918 92.2547 112.7705 112.7691 114.4271 114.4276 109.4003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D67 D68 D69 D70 D71 D72 9 9 9 10 10 10 11 11 11 1 1 1 5 5 5 8 8 8 1 1 1 3 3 3 8 8 8 1 1 1 3 3 3 5 5 5 2 2 2 12 12 12 13 13 13 3 3 14 14 15 15 2 2 2 16 16 16 17 17 17 5 5 18 18 19 19 4 4 4 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 5 8 3 5 8 3 5 8 4 12 13 4 12 13 4 12 13 6 16 17 6 16 17 6 16 17 7 20 21 7 20 21 7 20 21 7 14 15 7 14 15 7 14 15 6 8 6 8 6 8 7 18 19 7 18 19 7 18 19 4 8 4 8 4 8 2 20 21 2 20 21 -57.4043 177.7357 60.1635 -177.7629 57.3772 -60.1951 62.4154 -62.4446 179.9832 161.433 42.3279 -76.7193 -70.3639 170.5309 51.4838 34.5829 -84.5223 156.4306 -161.4309 76.7238 -42.3241 70.3678 -51.4775 -170.5254 -34.578 -156.4233 84.5288 -179.9982 62.268 -62.2642 -55.3172 -173.0509 62.4168 55.3157 -62.418 173.0497 1.3221 -117.1418 121.7058 119.7364 1.2725 -119.8799 -119.7742 121.7619 0.6095 73.9174 -38.5696 -168.3071 79.206 -46.5796 -159.0665 -1.3279 117.1319 -121.7157 119.766 -121.7743 -0.6218 -119.7452 -1.2854 119.867 -73.9134 38.5744 168.3145 -79.1977 46.5862 159.074 59.0161 175.331 -57.2974 -59.0178 57.2971 -175.3312 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00229 0.00279 0.00562 0.01664 0.02190 0.02393 0.02689 0.03213 0.03984 0.03987 0.04169 0.04360 0.04462 0.04490 0.04538 0.04574 0.04826 0.05638 0.05878 0.05905 0.06060 0.06280 0.06452 0.07411 0.07597 0.08258 0.08419 0.08879 0.09053 0.10300 0.11187 0.12182 0.14520 0.14730 0.19212 0.19472 0.21360 0.22202 0.22498 0.24659 0.25965 0.27715 0.30193 0.31866 0.33571 0.33721 0.33879 0.33973 0.34012 0.34073 0.34074 0.34127 0.34213 0.34273 0.34440 0.34445 0.34575 Angle between quadratic step and forces= 53.57 degrees. 1 2 0.00014736 0.00000002 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 D67 D68 D69 D70 D71 D72 2.86673 2.08124 2.08124 2.08296 2.93089 2.93090 2.93678 2.96082 2.08157 2.08082 2.85775 2.08006 2.07773 2.96083 2.08082 2.08156 2.85774 2.08006 2.07772 2.86263 2.08110 2.08110 1.94023 1.94026 1.93542 1.88506 1.88018 1.88019 1.99421 1.99427 2.05044 1.88203 1.75658 1.75660 1.81278 1.92239 1.94913 1.93995 1.96877 1.87170 1.75279 1.93664 1.97143 1.95300 1.96867 1.88106 1.81277 1.94911 1.92243 1.96875 1.93996 1.87169 1.75279 1.93661 1.97144 1.95295 1.96872 1.88107 1.95970 1.82200 1.82198 1.61015 1.96822 1.96819 1.99713 1.99714 1.90939 -1.00189 3.10207 1.05005 -3.10255 1.00142 -1.05060 1.08935 -1.08986 3.14130 2.81754 0.73876 -1.33900 -1.22808 2.97633 0.89856 0.60358 -1.47519 2.73023 -2.81750 1.33908 -0.73870 1.22815 -0.89845 -2.97623 -0.60350 -2.73010 1.47531 -3.14156 1.08678 -1.08672 -0.96547 -3.02031 1.08938 0.96544 -1.08940 3.02029 0.02307 -2.04451 2.12417 2.08979 0.02221 -2.09230 -2.09045 2.12515 0.01064 1.29010 -0.67317 -2.93751 1.38240 -0.81297 -2.77624 -0.02318 2.04434 -2.12434 2.09031 -2.12536 -0.01085 -2.08995 -0.02243 2.09207 -1.29003 0.67325 2.93764 -1.38226 0.81308 2.77637 1.03003 3.06010 -1.00003 -1.03005 1.00002 -3.06011 0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00001 -0.00004 -0.00001 -0.00000 0.00005 -0.00001 -0.00000 -0.00004 -0.00000 -0.00001 0.00006 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00002 -0.00003 0.00022 0.00021 -0.00002 -0.00025 -0.00003 -0.00001 0.00023 -0.00002 -0.00001 -0.00027 -0.00002 -0.00003 0.00024 -0.00002 -0.00001 0.00011 -0.00002 -0.00002 0.00008 0.00005 -0.00009 -0.00000 -0.00001 -0.00002 0.00000 -0.00005 0.00020 -0.00022 0.00004 0.00002 0.00006 -0.00011 -0.00015 0.00006 0.00004 0.00008 0.00001 0.00012 0.00011 -0.00010 -0.00013 0.00000 0.00008 -0.00013 -0.00016 0.00006 0.00005 0.00009 0.00000 0.00015 0.00010 -0.00005 -0.00019 -0.00001 -0.00010 -0.00001 0.00001 -0.00001 0.00006 0.00008 -0.00008 -0.00009 0.00004 0.00010 0.00045 0.00031 0.00002 0.00037 0.00023 0.00008 0.00042 0.00029 0.00015 0.00010 0.00016 -0.00009 -0.00015 -0.00008 -0.00012 -0.00018 -0.00011 -0.00019 -0.00024 -0.00016 0.00002 -0.00003 0.00005 0.00004 -0.00001 0.00007 -0.00003 0.00005 -0.00012 0.00012 0.00020 0.00004 -0.00010 -0.00002 -0.00018 0.00013 0.00019 0.00002 0.00006 0.00013 -0.00004 0.00025 0.00031 0.00014 -0.00009 -0.00006 0.00000 0.00004 -0.00017 -0.00013 -0.00003 -0.00002 0.00015 -0.00010 -0.00010 0.00007 0.00009 0.00009 0.00026 0.00002 -0.00002 -0.00013 -0.00018 0.00005 0.00000 -0.00004 -0.00000 -0.00010 0.00007 0.00011 0.00001 0.00002 -0.00003 -0.00002 -0.00003 0.00022 0.00021 -0.00002 -0.00025 -0.00003 -0.00001 0.00023 -0.00002 -0.00001 -0.00027 -0.00002 -0.00003 0.00024 -0.00002 -0.00001 0.00011 -0.00002 -0.00002 0.00008 0.00005 -0.00009 -0.00000 -0.00001 -0.00002 0.00000 -0.00005 0.00020 -0.00022 0.00004 0.00002 0.00006 -0.00011 -0.00015 0.00006 0.00004 0.00008 0.00001 0.00012 0.00011 -0.00010 -0.00013 0.00000 0.00008 -0.00013 -0.00016 0.00006 0.00005 0.00009 0.00000 0.00015 0.00010 -0.00005 -0.00019 -0.00001 -0.00010 -0.00001 0.00001 -0.00001 0.00006 0.00008 -0.00008 -0.00009 0.00004 0.00010 0.00045 0.00031 0.00002 0.00037 0.00023 0.00008 0.00042 0.00029 0.00015 0.00010 0.00016 -0.00009 -0.00015 -0.00008 -0.00012 -0.00018 -0.00011 -0.00019 -0.00024 -0.00016 0.00002 -0.00003 0.00005 0.00004 -0.00001 0.00007 -0.00003 0.00005 -0.00012 0.00012 0.00020 0.00004 -0.00010 -0.00002 -0.00018 0.00013 0.00019 0.00002 0.00006 0.00013 -0.00004 0.00025 0.00031 0.00014 -0.00009 -0.00006 0.00000 0.00004 -0.00017 -0.00013 -0.00003 -0.00002 0.00015 -0.00010 -0.00010 0.00007 0.00009 0.00009 0.00026 0.00002 -0.00002 -0.00013 -0.00018 0.00005 0.00000 -0.00004 -0.00000 -0.00010 0.00007 0.00011 0.00001 2.86676 2.08121 2.08121 2.08294 2.93111 2.93111 2.93677 2.96056 2.08153 2.08081 2.85798 2.08004 2.07771 2.96056 2.08081 2.08153 2.85798 2.08004 2.07771 2.86274 2.08108 2.08108 1.94031 1.94031 1.93533 1.88505 1.88017 1.88017 1.99422 1.99422 2.05063 1.88181 1.75662 1.75662 1.81284 1.92228 1.94898 1.94001 1.96881 1.87178 1.75279 1.93676 1.97154 1.95290 1.96854 1.88106 1.81284 1.94898 1.92228 1.96881 1.94001 1.87178 1.75279 1.93676 1.97154 1.95290 1.96854 1.88106 1.95960 1.82200 1.82200 1.61014 1.96827 1.96827 1.99705 1.99705 1.90943 -1.00179 3.10252 1.05036 -3.10253 1.00179 -1.05037 1.08943 -1.08944 3.14159 2.81769 0.73886 -1.33884 -1.22817 2.97618 0.89848 0.60346 -1.47537 2.73011 -2.81769 1.33884 -0.73886 1.22817 -0.89848 -2.97618 -0.60346 -2.73011 1.47537 -3.14159 1.08683 -1.08683 -0.96535 -3.02011 1.08942 0.96535 -1.08942 3.02011 0.02320 -2.04432 2.12419 2.08986 0.02234 -2.09234 -2.09021 2.12546 0.01078 1.29001 -0.67323 -2.93751 1.38244 -0.81314 -2.77637 -0.02320 2.04432 -2.12419 2.09021 -2.12546 -0.01078 -2.08986 -0.02234 2.09234 -1.29001 0.67323 2.93751 -1.38244 0.81314 2.77637 1.02998 3.06010 -1.00013 -1.02998 1.00013 -3.06010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000011 0.000670 0.000147 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.237846e-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 R20 R21 R22 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 2 9 10 11 3 5 8 4 12 13 7 14 15 6 16 17 7 18 19 8 20 21 1.517 1.1013 1.1013 1.1023 1.551 1.551 1.5541 1.5668 1.1015 1.1011 1.5123 1.1007 1.0995 1.5668 1.1011 1.1015 1.5123 1.1007 1.0995 1.5148 1.1013 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 9 9 10 1 1 1 3 3 5 2 2 2 4 4 12 3 3 3 7 7 14 2 2 2 6 6 16 5 5 5 7 7 18 4 4 6 2 2 2 7 7 20 1 1 1 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 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 10 11 10 11 11 3 5 8 5 8 8 4 12 13 12 13 13 7 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 6 8 8 7 20 21 20 21 21 111.1669 111.1689 110.8916 108.0058 107.7265 107.727 114.2599 114.263 117.4813 107.8321 100.6446 100.646 103.8646 110.1448 111.6771 111.1509 112.802 107.2404 100.4272 110.9616 112.9544 111.8987 112.7967 107.7768 103.8639 111.676 110.1473 112.8008 111.1516 107.2402 100.4276 110.9595 112.9553 111.8957 112.7996 107.7774 112.2824 104.3932 104.3918 92.2547 112.7705 112.7691 114.4271 114.4276 109.4003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 D68 D69 D70 D71 9 9 9 10 10 10 11 11 11 1 1 1 5 5 5 8 8 8 1 1 1 3 3 3 8 8 8 1 1 1 3 3 3 5 5 5 2 2 2 12 12 12 13 13 13 3 3 14 14 15 15 2 2 2 16 16 16 17 17 17 5 5 18 18 19 19 4 4 4 6 6 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 3 5 8 3 5 8 3 5 8 4 12 13 4 12 13 4 12 13 6 16 17 6 16 17 6 16 17 7 20 21 7 20 21 7 20 21 7 14 15 7 14 15 7 14 15 6 8 6 8 6 8 7 18 19 7 18 19 7 18 19 4 8 4 8 4 8 2 20 21 2 20 -57.4043 177.7357 60.1635 -177.7629 57.3772 -60.1951 62.4154 -62.4446 179.9832 161.433 42.3279 -76.7193 -70.3639 170.5309 51.4838 34.5829 -84.5223 156.4306 -161.4309 76.7238 -42.3241 70.3678 -51.4775 -170.5254 -34.578 -156.4233 84.5288 -179.9982 62.268 -62.2642 -55.3172 -173.0509 62.4168 55.3157 -62.418 173.0497 1.3221 -117.1418 121.7058 119.7364 1.2725 -119.8799 -119.7742 121.7619 0.6095 73.9174 -38.5696 -168.3071 79.206 -46.5796 -159.0665 -1.3279 117.1319 -121.7157 119.766 -121.7743 -0.6218 -119.7452 -1.2854 119.867 -73.9134 38.5744 168.3145 -79.1977 46.5862 159.074 59.0161 175.331 -57.2974 -59.0178 57.2971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 185 A 177 A 177 291 185 31 30 397.8654149091 21 21 21 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 -0.0151736404 0.000000 1.517010 0.000000 2.576866 1.550962 0.000000 3.836193 2.454577 1.566797 0.000000 2.576914 1.550965 2.506838 2.958192 0.000000 3.836210 2.454573 2.958230 2.511590 1.566804 0.000000 3.678316 2.212496 2.366311 1.512256 2.366319 1.512251 0.000000 2.625321 1.554079 2.389790 2.391765 2.389815 2.391739 1.514840 0.000000 1.101345 2.172751 2.828773 4.084732 3.531154 4.600040 4.106164 2.910881 0.000000 1.101343 2.172775 3.531143 4.600129 2.828659 4.084707 4.106304 2.911144 1.782077 0.000000 1.102257 2.169990 2.863600 4.307419 2.863888 4.307617 4.369037 3.564155 1.779655 1.779659 0.000000 2.718168 2.189875 1.101517 2.216677 3.470842 3.970849 3.129139 2.831505 2.526729 3.753065 3.027331 0.000000 2.995190 2.208979 1.101122 2.237084 2.695005 3.326698 3.143579 3.359114 3.391398 3.975113 2.868854 1.773350 0.000000 4.410675 3.189875 2.213676 1.100719 3.962243 3.468583 2.177191 2.814545 4.399646 5.199491 4.969075 2.358136 2.980698 0.000000 4.634438 3.240159 2.237722 1.099485 3.336285 2.710012 2.187294 3.364055 4.992461 5.410870 4.925641 2.973778 2.422357 1.777480 0.000000 2.995266 2.208969 2.694941 3.326544 1.101123 2.237076 3.143517 3.359106 3.975269 3.391222 2.869181 3.684429 2.413563 4.391047 3.429694 0.000000 2.718253 2.189909 3.470852 3.970856 1.101515 2.216690 3.129215 2.831624 3.753045 2.526615 3.027767 4.321557 3.684457 4.917080 4.404503 1.773347 0.000000 4.410593 3.189778 3.962224 3.468572 2.213657 1.100721 2.177151 2.814404 5.199204 4.399529 4.969277 4.916984 4.391171 4.307807 3.699025 2.980736 2.358122 0.000000 4.634525 3.240231 3.336456 2.710102 2.237737 1.099483 2.187324 3.364073 5.410938 4.992421 4.925896 4.404653 3.430013 3.699071 2.442892 2.422360 2.973729 1.777487 0.000000 2.958853 2.225481 3.400853 3.403410 2.657021 2.658618 2.210722 1.101270 3.339306 2.819505 3.952117 3.858816 4.283015 3.842150 4.290277 3.742419 2.668902 2.649054 3.743692 0.000000 2.958806 2.225465 2.656961 2.658659 3.400865 3.403393 2.210729 1.101271 2.819163 3.339636 3.951940 2.668716 3.742364 2.649246 3.743726 4.282981 3.858926 3.842021 4.290317 1.797580 0.000000 C8H13(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21/rA:21nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2971,0,.0431;-.7811,0,-.0117;-.1679,1.2534,-.6887;1.3197,1.2558,-.197;-.1678,-1.2534,-.6887;1.3198,-1.2558,-.1969;1.3315,0,.6455;-.0146,0,1.3402;-2.6761,.8909,.5682;-2.6761,-.8912,.5677;-2.7271,.0002,-.9718;-.6975,2.1607,-.3575;-.2548,1.2068,-1.7854;1.5351,2.154,.4019;2.0445,1.2214,-1.0231;-.2546,-1.2067,-1.7854;-.6973,-2.1608,-.3577;1.5351,-2.1539,.402;2.0446,-1.2215,-1.023;-.2154,-.8988,1.9441;-.2155,.8988,1.9441; 3.1461326 2.2182643 1.8433315 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= 185 185 185 185 185 MxSgAt= 21 MxSgA2= 21. 1 open 1 1 1 -312.299928684238 -312.299928684 1 0.7538 3.083589972313e+02 -1.516489280152e+03 4.979801129680e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411521 LenY= 2147376855 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. 0.7538 Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111 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. 6203 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=504445756. 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= 15753 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.35D-14 1.52D-09 XBig12= 6.01D+01 1.49D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.35D-14 1.52D-09 XBig12= 4.21D+00 3.45D-01. 63 vectors produced by pass 2 Test12= 1.35D-14 1.52D-09 XBig12= 1.05D-01 7.62D-02. 63 vectors produced by pass 3 Test12= 1.35D-14 1.52D-09 XBig12= 9.46D-04 6.19D-03. 63 vectors produced by pass 4 Test12= 1.35D-14 1.52D-09 XBig12= 9.34D-06 4.17D-04. 63 vectors produced by pass 5 Test12= 1.35D-14 1.52D-09 XBig12= 1.12D-07 3.71D-05. 63 vectors produced by pass 6 Test12= 1.35D-14 1.52D-09 XBig12= 8.51D-10 3.37D-06. 27 vectors produced by pass 7 Test12= 1.35D-14 1.52D-09 XBig12= 5.31D-12 2.43D-07. 3 vectors produced by pass 8 Test12= 1.35D-14 1.52D-09 XBig12= 3.21D-14 1.95D-08. 2 vectors produced by pass 9 Test12= 1.35D-14 1.52D-09 XBig12= 2.76D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 473 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.05 Bohr**3. 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