Gaussian 16 GINC-N7672 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 FTS #popt=(calcfc,ts,noeigen) freq uwb97xd guess=mix def2svp 96.0856 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1879,-.4282,-.1823;.2312,-.2494,.3898;1.4593,-.0976,-.5276;1.246,1.4271,-.6916;0,1.4098,.2069;-1.3988,1.0969,-.3457;.2535,.7339,1.5014;-1.8732,-.9458,.4924;-1.1791,-.9631,-1.1306;1.3415,-.6491,-1.459;2.3969,-.4116,-.0643;2.0514,2.0707,-.3323;1.0104,1.7184,-1.7136;-1.5079,1.4047,-1.3841;-2.2178,1.537,.2267;-.5722,.6913,2.202;1.2146,.9144,1.9688;.6358,-2.6061,1.2293;1.6113,-2.4151,1.6452;-.2178,-2.643,1.8858;.5602,-3.0384,.2445; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2940567.1.pod_smp.q/Gau-9375.inp" -scrdir="/work/2940567.1.pod_smp.q/" nproc=8 mem=16GB #p opt=(calcfc,ts,noeigen) freq uwb97xd guess=mix def2svp 1/5=1,10=4,11=1,18=20,26=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=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=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=-58,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,11=1,18=20,26=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 1 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 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 R23 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 18 18 18 2 6 8 9 3 5 7 18 4 10 11 5 12 13 6 7 14 15 16 17 19 20 21 1.5404 1.5483 1.0921 1.0888 1.5404 1.6852 1.4843 2.5342 1.5483 1.0888 1.092 1.5363 1.0917 1.0885 1.5363 1.4821 1.0885 1.0918 1.0838 1.0838 1.0775 1.0775 1.0782 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A46 A47 A48 2 2 2 6 6 8 1 1 1 1 3 3 3 7 2 2 2 4 4 10 3 3 3 5 5 12 2 2 4 4 6 1 1 1 5 5 14 2 2 5 5 16 2 2 2 19 19 20 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 18 18 18 18 18 18 6 8 9 8 9 9 3 5 7 18 5 7 18 18 4 10 11 10 11 11 5 12 13 12 13 13 4 6 6 7 7 5 14 15 14 15 15 16 17 16 17 17 19 20 21 20 21 21 92.8877 113.8073 111.902 116.5226 113.1474 108.0761 121.6487 86.9973 111.646 99.3325 87.0025 111.6375 99.303 111.4422 92.8844 111.9177 113.7963 113.1595 116.5112 108.0749 92.2139 116.3639 113.1269 114.3587 112.1202 108.1201 87.899 87.9039 122.0348 112.1638 112.1513 92.2108 113.1326 116.3558 112.1323 114.3512 108.1212 116.5273 116.5261 116.8868 116.8944 113.7936 96.1759 96.1554 93.3893 119.2187 119.149 119.1574 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A49 A50 5 5 2 2 18 18 1 1 -1 -2 186.3297 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 191.6971 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 6 6 6 6 8 8 8 8 9 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 5 5 5 7 7 7 18 18 18 1 1 3 3 4 4 4 6 6 6 1 1 3 3 18 18 1 1 1 3 3 3 7 7 7 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 2 2 2 4 4 4 7 7 7 4 4 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 18 18 18 18 18 18 7 7 7 7 7 7 18 18 18 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 3 5 7 18 3 5 7 18 3 5 7 18 5 14 15 5 14 15 5 14 15 4 10 11 4 10 11 4 10 11 4 10 11 4 6 4 6 19 20 21 19 20 21 16 17 16 17 16 17 19 20 21 19 20 21 19 20 21 5 12 13 5 12 13 5 12 13 2 6 7 2 6 7 2 6 7 1 14 15 1 14 15 1 14 15 16 17 16 17 -84.7533 -0.1381 50.5327 168.1647 154.519 -120.8658 -70.195 47.4371 31.6378 116.253 166.9238 -75.4441 0.1514 115.396 -118.5098 118.6338 -126.1216 -0.0274 -115.174 0.0706 126.1648 84.7151 -31.6919 -154.5755 0.1029 -116.3042 120.8123 -50.5742 -166.9813 70.1351 -168.1872 75.4058 -47.4778 -122.0347 0.1391 -0.1036 122.0702 59.0948 178.6846 -61.1082 -178.7734 -59.1837 61.0235 40.6298 179.4921 -179.4861 -40.6239 -69.4485 69.4138 -178.0178 -57.6525 62.1678 57.5274 177.8927 -62.287 -60.2325 60.1328 179.9531 -0.1128 118.5615 -115.344 115.2318 -126.094 0.0005 -118.5766 0.0976 126.1921 0.103 -86.1053 51.2152 -120.2503 153.5414 -69.1381 116.2072 29.999 167.3194 -0.1383 -116.2504 120.2018 86.0672 -30.0448 -153.5926 -51.258 -167.37 69.0822 179.108 39.257 -39.2422 -179.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 185 A 177 A 291 185 384.9920814441 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. saddle point Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02827 0.00022 0.00173 0.00414 0.00605 0.01020 0.01720 0.01749 0.01845 0.01913 0.01962 0.02330 0.02353 0.03141 0.03205 0.03400 0.03720 0.03725 0.03900 0.03982 0.04164 0.04172 0.04283 0.04721 0.04744 0.04788 0.05067 0.05190 0.05208 0.05845 0.05986 0.06388 0.07494 0.08263 0.11582 0.14086 0.15514 0.22124 0.22473 0.22491 0.22858 0.27807 0.28810 0.30110 0.35600 0.35657 0.35748 0.35786 0.36495 0.36534 0.36671 0.36677 0.37774 0.37843 0.39374 0.40106 0.40218 5.189727745e-10 0.00000000e+00 Linear search 1 2 0.00005833 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A46 A47 A48 A49 A50 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.90969 2.92835 2.08284 2.07679 2.90969 3.13926 2.81357 4.62085 2.92835 2.07679 2.08284 2.89643 2.08249 2.07612 2.89643 2.80183 2.07612 2.08249 2.06846 2.06846 2.06164 2.06164 2.06297 1.61649 1.98963 1.95368 2.03555 1.97907 1.88157 2.13006 1.52150 1.95100 1.73531 1.52151 1.95100 1.73537 1.92411 1.61649 1.95369 1.98962 1.97908 2.03554 1.88157 1.59772 2.03312 1.97811 2.00303 1.95988 1.88292 1.54745 1.54746 2.14106 1.96609 1.96608 1.59772 1.97812 2.03312 1.95989 2.00302 1.88292 2.03720 2.03720 2.04774 2.04774 1.98149 1.71932 1.71932 1.68542 2.06277 2.06202 2.06201 3.25681 3.35692 -1.48538 -0.00377 0.89157 2.92249 2.69010 -2.11148 -1.21614 0.81479 0.54869 2.03030 2.92564 -1.32662 0.00409 2.01376 -2.06920 2.07366 -2.19985 0.00037 -2.00817 0.00150 2.20173 1.48535 -0.54873 -2.69014 0.00375 -2.03033 2.11144 -0.89160 -2.92568 1.21609 -2.92255 1.32655 -0.81486 -2.13825 0.00381 -0.00379 2.13827 1.02871 3.10811 -1.07321 -3.10952 -1.03012 1.07175 0.70044 3.12520 -3.12520 -0.70044 -1.21234 1.21242 -3.10227 -1.00171 1.08960 1.00025 3.10082 -1.09106 -1.05102 1.04954 3.14085 -0.00406 2.06924 -2.01372 2.00820 -2.20168 -0.00146 -2.07362 -0.00032 2.19990 0.00376 -1.52432 0.91487 -2.09503 2.66007 -1.18393 2.02943 0.50135 2.94053 -0.00378 -2.02946 2.09500 1.52429 -0.50138 -2.66011 -0.91489 -2.94057 1.18389 3.11294 0.65881 -0.65880 -3.11293 -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 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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3.10818 -1.07313 -3.10938 -1.03000 1.07187 0.70041 3.12519 -3.12519 -0.70041 -1.21235 1.21242 -3.10212 -1.00160 1.08973 1.00037 3.10090 -1.09096 -1.05089 1.04964 3.14096 -0.00408 2.06921 -2.01375 2.00816 -2.20173 -0.00150 -2.07366 -0.00037 2.19986 0.00378 -1.52435 0.91493 -2.09500 2.66005 -1.18385 2.02944 0.50131 2.94059 -0.00379 -2.02945 2.09499 1.52434 -0.50132 -2.66006 -0.91494 -2.94060 1.18384 3.11291 0.65874 -0.65873 -3.11291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000352 0.000058 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.515686e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 18 18 18 2 6 8 9 3 5 7 18 4 10 11 5 12 13 6 7 14 15 16 17 19 20 21 1.5397 1.5496 1.1022 1.099 1.5397 1.6612 1.4889 2.4452 1.5496 1.099 1.1022 1.5327 1.102 1.0986 1.5327 1.4827 1.0986 1.102 1.0946 1.0946 1.091 1.091 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 6 6 8 1 1 1 1 3 3 3 7 2 2 2 4 4 10 3 3 3 5 5 12 2 2 4 4 6 1 1 1 5 5 14 2 2 5 5 16 2 2 2 19 19 20 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 5 2 18 1 -1 186.6015 -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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 6 6 6 6 8 8 8 8 9 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 5 5 5 7 7 7 18 18 18 1 1 3 3 4 4 4 6 6 6 1 1 3 3 18 18 1 1 1 3 3 3 7 7 7 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 2 2 2 4 4 4 7 7 7 4 4 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 18 18 18 18 18 18 7 7 7 7 7 7 18 18 18 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 3 5 7 18 3 5 7 18 3 5 7 18 5 14 15 5 14 15 5 14 15 4 10 11 4 10 11 4 10 11 4 10 11 4 6 4 6 19 20 21 19 20 21 16 17 16 17 16 17 19 20 21 19 20 21 19 20 21 5 12 13 5 12 13 5 12 13 2 6 7 2 6 7 2 6 7 1 14 15 1 14 15 1 14 15 16 17 16 -85.106 -0.2162 51.0831 167.4465 154.1314 -120.9788 -69.6795 46.6839 31.4376 116.3274 167.6267 -76.0099 0.2341 115.3799 -118.5567 118.812 -126.0423 0.0212 -115.0595 0.0862 126.1497 85.1046 -31.4398 -154.1338 0.2149 -116.3295 120.9765 -51.0847 -167.629 69.677 -167.4499 76.0058 -46.6882 -122.5125 0.2184 -0.2171 122.5138 58.941 178.0816 -61.4902 -178.1623 -59.0217 61.4065 40.1324 179.061 -179.0607 -40.1321 -69.462 69.4666 -177.7469 -57.3935 62.4297 57.3104 177.6637 -62.5131 -60.219 60.1344 179.9576 -0.2327 118.5588 -115.3779 115.0616 -126.1469 -0.0836 -118.8099 -0.0184 126.0449 0.2155 -87.337 52.418 -120.0366 152.4109 -67.8342 116.2777 28.7252 168.4801 -0.2168 -116.2794 120.0348 87.3355 -28.727 -152.4129 -52.4195 -168.4821 67.8321 178.3584 37.7469 -37.7465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0143784771 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;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1879,-.4282,-.1823;.2312,-.2494,.3898;1.4593,-.0976,-.5276;1.246,1.4271,-.6916;0,1.4098,.2069;-1.3988,1.0969,-.3457;.2535,.7339,1.5014;-1.8732,-.9458,.4924;-1.1791,-.9631,-1.1306;1.3415,-.6491,-1.459;2.3969,-.4116,-.0642;2.0514,2.0707,-.3323;1.0104,1.7184,-1.7136;-1.5079,1.4047,-1.3841;-2.2178,1.537,.2267;-.5722,.6913,2.202;1.2146,.9144,1.9688;.6358,-2.6061,1.2293;1.6113,-2.4151,1.6452;-.2178,-2.643,1.8858;.5602,-3.0384,.2445; 0.000000 1.540446 0.000000 2.690009 1.540436 0.000000 3.102548 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1.858913 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;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.1123,-1.345,-.6425;.3842,-.0002,.0581;.1135,1.345,-.6419;-1.3809,1.3442,-.237;-1.2434,.0003,.4946;-1.3819,-1.3435,-.2368;-.1153,-.0002,1.4558;.7196,-2.1699,-.264;.2637,-1.2801,-1.7188;.2657,1.2811,-1.7181;.721,2.1693,-.2622;-1.7121,2.1697,.396;-2.0547,1.2798,-1.0895;-2.0563,-1.2792,-1.0888;-1.7129,-2.1688,.3967;.0422,-.9082,2.0262;.0431,.9075,2.0264;2.9172,-.0006,-.0206;3.0497,.9292,.5074;3.0491,-.9297,.509;2.9475,-.0015,-1.0984; 2.9015558 1.8706265 1.5432526 -10.30503 -10.30411 -10.30173 -10.29777 -10.29771 -10.29734 -10.29728 -10.28995 -1.01590 -0.85613 -0.81349 -0.77446 -0.75171 -0.69345 -0.66290 -0.58400 -0.56241 -0.56119 -0.51015 -0.50050 -0.48983 -0.48939 -0.47941 -0.47272 -0.47181 -0.43633 -0.41301 -0.38471 -0.37667 -0.30999 -0.24028 0.12185 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2.200678 1.098990 2.227416 2.963748 3.445737 3.459526 3.789016 2.569541 0.000000 3.598609 2.228456 1.102193 2.268733 3.019942 4.106614 2.900452 4.356122 3.789017 1.778600 0.000000 4.106048 3.040972 2.266955 1.102009 2.231317 3.594017 2.901930 5.037785 4.525582 3.049878 2.535142 0.000000 3.445249 2.989502 2.226466 1.098634 2.198593 2.847644 3.461793 4.525532 3.529198 2.421171 3.050027 1.779041 0.000000 2.226470 2.989523 3.445300 2.847659 2.198598 1.098634 3.461794 3.050025 2.421166 3.529298 4.525574 3.785377 2.566037 0.000000 2.266952 3.040957 4.106054 3.594019 2.231312 1.102009 2.901900 2.535149 3.049882 4.525629 5.037770 4.350714 3.785378 1.779041 0.000000 2.716232 2.209195 3.508665 3.511265 2.210531 2.720966 1.094584 2.709127 3.791449 4.368083 3.913515 3.916651 4.371925 3.796715 2.715393 0.000000 3.508668 2.209194 2.716220 2.720981 2.210533 3.511261 1.094584 3.913542 4.368075 3.791439 2.709081 2.715440 3.796729 4.371931 3.916623 1.831092 0.000000 3.095679 2.445247 3.095757 4.421472 4.077304 4.421415 3.273437 3.033951 3.345928 3.345976 3.034097 5.050239 5.173805 5.173781 5.050132 3.555034 3.555079 0.000000 3.862599 2.821170 3.142396 4.463368 4.323941 4.995883 3.371094 3.934495 4.185593 3.564687 2.706015 4.873649 5.329557 5.762797 5.647987 3.785602 3.301766 1.090973 0.000000 3.142943 2.821164 3.862631 4.995784 4.323781 4.463600 3.370515 2.706635 3.565603 4.185974 3.934290 5.647685 5.762888 5.329971 4.873747 3.301103 3.784740 1.090973 1.872135 0.000000 3.150187 2.789552 3.150944 4.592867 4.438071 4.592353 3.959336 3.200717 3.023692 3.024422 3.201952 5.340129 5.157016 5.156606 5.339390 4.338087 4.338458 1.091678 1.872316 1.872314 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;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.1162,-1.3469,-.6483;.3885,0,.0462;.1161,1.347,-.6482;-1.3745,1.3448,-.2246;-1.2117,0,.4923;-1.3744,-1.345,-.2246;-.0861,0,1.4574;.7353,-2.178,-.273;.2608,-1.2847,-1.7359;.2607,1.2848,-1.7359;.7351,2.1781,-.2729;-1.7032,2.1753,.4209;-2.0683,1.2829,-1.0742;-2.0682,-1.2831,-1.0742;-1.703,-2.1754,.4209;.0821,-.9155,2.0333;.082,.9156,2.0333;2.8327,0,-.0243;3.0096,.9365,.5067;3.0096,-.9356,.5081;2.9263,-.0007,-1.112; 2.8903736 1.9240052 1.5786570 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 0.7791 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 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. 6210 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=504445805. 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= 0. 60 vectors produced by pass 0 Test12= 1.35D-14 1.52D-09 XBig12= 2.07D-01 2.32D-01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.35D-14 1.52D-09 XBig12= 1.57D-02 4.13D-02. 60 vectors produced by pass 2 Test12= 1.35D-14 1.52D-09 XBig12= 7.31D-04 7.19D-03. 60 vectors produced by pass 3 Test12= 1.35D-14 1.52D-09 XBig12= 1.29D-05 5.26D-04. 60 vectors produced by pass 4 Test12= 1.35D-14 1.52D-09 XBig12= 1.24D-07 3.95D-05. 60 vectors produced by pass 5 Test12= 1.35D-14 1.52D-09 XBig12= 1.37D-09 4.00D-06. 60 vectors produced by pass 6 Test12= 1.35D-14 1.52D-09 XBig12= 1.28D-11 3.82D-07. 26 vectors produced by pass 7 Test12= 1.35D-14 1.52D-09 XBig12= 1.08D-13 3.75D-08. 3 vectors produced by pass 8 Test12= 1.35D-14 1.52D-09 XBig12= 7.34D-16 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 449 with 66 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 111.645 -0.005 84.282 -4.598 0.000 83.201 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 H H H H H H H H H H C H H H 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.04032 0.02505 0.04034 -0.01830 0.04735 -0.01829 -0.00050 -0.00044 -0.00034 -0.00034 -0.00044 0.00148 0.00022 0.00022 0.00148 0.00014 0.00015 0.21119 -0.01227 -0.01227 -0.01208 45.33148 28.16289 45.35224 -20.57047 53.22867 -20.56420 -0.55814 -1.95808 -1.50113 -1.49998 -1.96459 6.60351 0.97537 0.97339 6.60267 0.64585 0.65031 237.41362 -54.85236 -54.85572 -53.98084 16.17540 10.04922 16.18281 -7.34005 18.99331 -7.33782 -0.19916 -0.69869 -0.53564 -0.53523 -0.70101 2.35630 0.34804 0.34733 2.35600 0.23046 0.23205 84.71508 -19.57269 -19.57389 -19.26171 15.12095 9.39413 15.12788 -6.86157 17.75517 -6.85948 -0.18618 -0.65314 -0.50072 -0.50034 -0.65532 2.20269 0.32535 0.32469 2.20241 0.21543 0.21692 79.19266 -18.29678 -18.29790 -18.00607 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.006671 -0.140965 0.006678 -0.004071 0.166054 -0.004068 0.012218 0.002525 0.002314 0.002314 0.002523 -0.000325 -0.000337 -0.000336 -0.000324 0.002311 0.002314 0.996140 -0.003261 -0.003281 -0.004689 -0.003291 0.068539 -0.003273 0.002957 -0.147748 0.002957 -0.014058 0.002309 -0.003070 -0.003069 0.002317 0.003354 -0.000117 -0.000116 0.003354 -0.002543 -0.002548 -0.501497 0.037098 0.036910 -0.068532 -0.003380 0.072426 -0.003405 0.001114 -0.018306 0.001111 0.001840 -0.004835 0.000756 0.000755 -0.004840 -0.003029 0.000454 0.000452 -0.003030 0.000233 0.000234 -0.494643 -0.033838 -0.033629 0.073222 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.000276 0.000117 0.000266 0.000543 -0.000138 -0.000539 -0.000005 0.004529 0.001896 -0.001904 -0.004534 -0.001286 -0.001704 0.001705 0.001288 -0.000763 0.000761 -0.000568 0.012657 -0.012630 -0.000024 -0.004246 -0.009192 -0.004236 0.001541 -0.202875 0.001548 -0.019207 0.000298 0.002355 0.002358 0.000294 -0.000068 0.000887 0.000890 -0.000068 -0.001433 -0.001433 -0.103663 0.003290 0.003275 -0.003770 0.009897 0.000006 -0.009894 -0.000521 0.000090 0.000525 0.000005 0.000678 0.001832 -0.001839 -0.000673 -0.001384 -0.003271 0.003269 0.001382 -0.002597 0.002596 0.000041 0.060190 -0.060313 0.000115 0.1407 -0.6825 0.7172 0.6701 0.5989 0.4385 0.7288 -0.4189 -0.5417 -0.0136 0.0036 0.01 -1.829 0.489 1.34 -0.653 0.175 0.478 -0.61 0.163 0.447 1 C 13 0.9991 -6.0E-4 0.043 6.0E-4 1.0 -1.0E-4 -0.043 1.0E-4 0.9991 -0.1414 0.0685 0.0728 -18.969 9.197 9.772 -6.769 3.282 3.487 -6.327 3.068 3.26 2 C 13 0.1408 0.6819 0.7178 0.6693 -0.5998 0.4385 0.7296 0.4187 -0.5408 -0.0136 0.0037 0.01 -1.83 0.492 1.338 -0.653 0.175 0.477 -0.61 0.164 0.446 3 C 13 0.9591 -0.088 -0.2689 0.2821 0.2218 0.9334 0.0225 0.9711 -0.2375 -0.0046 0.0015 0.0031 -0.611 0.195 0.416 -0.218 0.07 0.148 -0.204 0.065 0.139 4 C 13 0.5414 -5.0E-4 0.8407 6.0E-4 1.0 2.0E-4 0.8407 -4.0E-4 -0.5414 -0.149 -0.1477 0.2967 -19.989 -19.826 39.815 -7.133 -7.075 14.207 -6.668 -6.613 13.281 5 C 13 0.9588 0.0877 -0.2702 0.2833 -0.2239 0.9325 -0.0213 0.9706 0.2396 -0.0046 0.0015 0.0031 -0.611 0.195 0.416 -0.218 0.07 0.148 -0.204 0.065 0.139 6 C 13 -5.0E-4 1.0 -0.001 0.6079 0.0011 0.794 0.794 -2.0E-4 -0.6079 -0.0141 -0.0129 0.0269 -1.886 -1.727 3.613 -0.673 -0.616 1.289 -0.629 -0.576 1.205 7 C 13 0.0277 -0.1108 0.9935 -0.7006 0.7068 0.0984 0.713 0.6987 0.058 -0.0049 -0.0021 0.007 -2.615 -1.113 3.728 -0.933 -0.397 1.33 -0.872 -0.371 1.244 8 H 1 -0.1816 0.944 -0.2755 -0.6266 0.1049 0.7722 0.7579 0.3129 0.5725 -0.004 -9.0E-4 0.0049 -2.118 -0.483 2.601 -0.756 -0.173 0.928 -0.706 -0.161 0.868 9 H 1 0.1822 0.9437 0.2761 -0.6268 -0.1049 0.7721 0.7576 -0.3138 0.5724 -0.004 -9.0E-4 0.0049 -2.121 -0.485 2.606 -0.757 -0.173 0.93 -0.707 -0.162 0.869 10 H 1 0.0278 0.11 0.9935 0.701 0.7065 -0.0979 0.7127 -0.6992 0.0575 -0.0049 -0.0021 0.007 -2.618 -1.114 3.732 -0.934 -0.398 1.332 -0.873 -0.372 1.245 11 H 1 0.116 0.222 0.9681 0.9537 0.2474 -0.171 -0.2775 0.9431 -0.183 -0.0034 -6.0E-4 0.004 -1.79 -0.345 2.135 -0.639 -0.123 0.762 -0.597 -0.115 0.712 12 H 1 0.2565 0.7572 0.6008 0.8909 0.0559 -0.4508 0.3749 -0.6508 0.6602 -0.0033 -9.0E-4 0.0042 -1.755 -0.477 2.232 -0.626 -0.17 0.796 -0.585 -0.159 0.744 13 H 1 -0.2563 0.7571 -0.6009 0.8907 -0.0565 -0.4511 0.3755 0.6508 0.6599 -0.0033 -9.0E-4 0.0042 -1.754 -0.478 2.232 -0.626 -0.17 0.796 -0.585 -0.159 0.744 14 H 1 0.116 -0.2217 0.9682 0.9535 -0.248 -0.171 0.278 0.9431 0.1826 -0.0034 -6.0E-4 0.004 -1.79 -0.345 2.135 -0.639 -0.123 0.762 -0.597 -0.115 0.712 15 H 1 0.2065 0.8245 0.5268 0.5123 -0.5498 0.6598 0.8336 0.1336 -0.5359 -0.0044 0.0013 0.0031 -2.344 0.685 1.659 -0.836 0.244 0.592 -0.782 0.229 0.553 16 H 1 -0.2061 0.8249 -0.5264 0.5121 0.5493 0.6603 0.8338 -0.1335 -0.5356 -0.0044 0.0013 0.0031 -2.345 0.684 1.661 -0.837 0.244 0.593 -0.782 0.228 0.554 17 H 1 0.069 -0.0064 0.9976 8.0E-4 1.0 0.0063 0.9976 -4.0E-4 -0.069 -0.5018 -0.5015 1.0033 -67.339 -67.296 134.635 -24.028 -24.013 48.041 -22.462 -22.448 44.909 18 C 13 0.0534 -0.4996 0.8646 0.9853 -0.1143 -0.1269 0.1623 0.8587 0.4862 -0.0684 -0.0052 0.0736 -36.503 -2.75 39.253 -13.025 -0.981 14.006 -12.176 -0.917 13.093 19 H 1 0.0537 0.5011 0.8637 0.9854 0.1135 -0.1272 -0.1618 0.8579 -0.4876 -0.0684 -0.0052 0.0736 -36.502 -2.752 39.255 -13.025 -0.982 14.007 -12.176 -0.918 13.094 20 H 1 -1.34123798e-01 7.12834314e-05 -1.76232432e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 1 1 1 1 1 1 1 1 1 1 6 1 1 1 0.004434275 0.006350256 0.001842307 -0.001279832 0.007020052 -0.003123259 -0.005232433 0.005174452 0.003106686 -0.003827469 -0.005430863 0.004349031 0.000865574 -0.008265330 -0.001395966 0.005950015 -0.004192843 0.003051511 -0.000569616 -0.000303107 -0.004724444 -0.004254714 -0.003285061 0.003923756 -0.000022105 -0.003592957 -0.005744906 -0.000570109 -0.003671933 -0.005689160 0.005781657 -0.002032997 0.002621822 0.005059373 0.004066577 0.001961758 -0.001318007 0.002029551 -0.006341567 -0.000862998 0.002087742 -0.006383134 -0.005189319 0.002763158 0.003282529 -0.005376008 -0.000231368 0.005448939 0.006463637 0.001245531 0.003895380 -0.000583290 0.003453444 -0.001225167 0.008232000 0.001332046 0.003606242 -0.007120308 -0.000588141 0.005624304 -0.000580323 -0.003928209 -0.008086662 0.008265330 0.004269345 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.7801 0.7781 open 1 1 1 -312.164031909516 -312.164032657783 -0.000000748268 -312.164032775599 -0.000000117816 -312.164032815655 -0.000000040056 -312.164032849453 -0.000000033797 -312.164032861916 -0.000000012463 -312.164032866684 -0.000000004768 -312.164032867246 -0.000000000562 -312.164032867392 -0.000000000146 -312.164032867404 -0.000000000013 -312.164032867403 0.000000000001 -312.164032867 11 0.7785 3.082745231163e+02 -1.492274506942e+03 4.859117056234e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411479 LenY= 2147376813 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. 0.7785 (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 H H H H H H H H H H C H H H 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.04805 0.02832 0.04805 -0.01979 0.05323 -0.01979 0.00066 -0.00032 -0.00040 -0.00040 -0.00032 0.00173 0.00023 0.00023 0.00173 0.00018 0.00018 0.24752 -0.01158 -0.01158 -0.01116 54.01933 31.83516 54.01380 -22.24681 59.83935 -22.24591 0.74670 -1.41861 -1.78840 -1.78792 -1.41866 7.73657 1.03478 1.03477 7.73620 0.78474 0.78508 278.25458 -51.74268 -51.74328 -49.89765 19.27544 11.35958 19.27347 -7.93822 21.35217 -7.93789 0.26644 -0.50620 -0.63815 -0.63797 -0.50621 2.76060 0.36924 0.36923 2.76047 0.28002 0.28014 99.28815 -18.46308 -18.46329 -17.80472 18.01891 10.61907 18.01706 -7.42074 19.96026 -7.42044 0.24907 -0.47320 -0.59655 -0.59639 -0.47321 2.58064 0.34517 0.34516 2.58052 0.26176 0.26188 92.81574 -17.25950 -17.25970 -16.64406 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.005164 -0.134994 0.005164 -0.003355 0.177197 -0.003354 0.013743 0.001968 0.001833 0.001833 0.001967 -0.000352 -0.000275 -0.000275 -0.000352 0.001769 0.001768 0.959960 -0.003147 -0.003146 -0.005135 -0.002190 0.065628 -0.002190 0.002958 -0.161940 0.002958 -0.017663 0.003276 -0.003155 -0.003155 0.003275 0.003591 -0.000121 -0.000121 0.003592 -0.002561 -0.002560 -0.482074 0.034889 0.034724 -0.064313 -0.002973 0.069365 -0.002974 0.000397 -0.015256 0.000397 0.003920 -0.005243 0.001322 0.001322 -0.005242 -0.003239 0.000396 0.000396 -0.003240 0.000792 0.000792 -0.477887 -0.031742 -0.031578 0.069447 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.000263 -0.000009 0.000264 -0.000335 0.000013 0.000335 0.000001 0.004427 0.001881 -0.001881 -0.004426 -0.001569 -0.002007 0.002007 0.001568 -0.000776 0.000776 -0.000013 0.015201 -0.015197 -0.000004 -0.004507 -0.004190 -0.004507 0.002006 -0.223415 0.002007 -0.024642 0.000257 0.002400 0.002400 0.000257 -0.000105 0.001129 0.001129 -0.000105 -0.001683 -0.001683 -0.083866 0.005785 0.005811 -0.008726 0.012580 -0.000001 -0.012579 -0.000347 -0.000009 0.000348 -0.000001 0.000899 0.002335 -0.002335 -0.000898 -0.001341 -0.003481 0.003481 0.001340 -0.003221 0.003221 0.000000 0.056521 -0.056616 0.000097 0.1483 -0.6744 0.7233 0.871 0.4355 0.2275 -0.4684 0.5963 0.652 -0.0156 0.0039 0.0118 -2.097 0.517 1.58 -0.748 0.185 0.564 -0.699 0.173 0.527 1 C 13 0.9998 0.0 0.0205 -0.0 1.0 1.0E-4 -0.0205 -1.0E-4 0.9998 -0.1351 0.0656 0.0695 -18.126 8.807 9.32 -6.468 3.142 3.325 -6.046 2.938 3.109 2 C 13 0.1483 0.6744 0.7234 0.8709 -0.4355 0.2275 -0.4685 -0.5963 0.6519 -0.0156 0.0039 0.0118 -2.097 0.517 1.58 -0.748 0.185 0.564 -0.699 0.173 0.527 3 C 13 0.9178 0.0237 -0.3962 0.3792 0.2425 0.893 -0.1173 0.9699 -0.2136 -0.0042 0.0012 0.0031 -0.568 0.155 0.413 -0.203 0.055 0.147 -0.189 0.052 0.138 4 C 13 0.5497 2.0E-4 0.8353 -1.0E-4 1.0 -1.0E-4 0.8353 0.0 -0.5497 -0.1623 -0.1619 0.3242 -21.777 -21.731 43.508 -7.771 -7.754 15.525 -7.264 -7.249 14.513 5 C 13 0.9178 -0.0236 -0.3964 0.3794 -0.2426 0.8929 0.1172 0.9698 0.2137 -0.0042 0.0012 0.0031 -0.568 0.155 0.413 -0.203 0.055 0.147 -0.189 0.052 0.138 6 C 13 -1.0E-4 1.0 -0.0 0.6342 1.0E-4 0.7731 0.7731 0.0 -0.6342 -0.0177 -0.0163 0.034 -2.37 -2.187 4.557 -0.846 -0.78 1.626 -0.791 -0.729 1.52 7 C 13 0.0402 -0.124 0.9915 0.7592 -0.6413 -0.111 0.6496 0.7572 0.0684 -0.0053 -0.0018 0.0072 -2.852 -0.966 3.818 -1.018 -0.345 1.362 -0.951 -0.322 1.273 8 H 1 -0.1617 0.9336 -0.3198 0.7147 -0.1126 -0.6903 0.6804 0.3402 0.649 -0.0043 -8.0E-4 0.0051 -2.284 -0.417 2.701 -0.815 -0.149 0.964 -0.762 -0.139 0.901 9 H 1 0.1617 0.9336 0.3198 0.7147 0.1127 -0.6903 0.6805 -0.3402 0.649 -0.0043 -8.0E-4 0.0051 -2.284 -0.417 2.701 -0.815 -0.149 0.964 -0.762 -0.139 0.901 10 H 1 0.0402 0.124 0.9915 0.7592 0.6413 -0.111 -0.6496 0.7572 -0.0683 -0.0053 -0.0018 0.0072 -2.851 -0.965 3.817 -1.017 -0.344 1.362 -0.951 -0.322 1.273 11 H 1 0.1356 0.2116 0.9679 0.9411 0.2778 -0.1925 -0.3097 0.937 -0.1615 -0.0035 -8.0E-4 0.0043 -1.893 -0.423 2.316 -0.675 -0.151 0.826 -0.631 -0.141 0.773 12 H 1 0.2603 0.7593 0.5964 0.8729 0.079 -0.4815 -0.4128 0.6459 -0.6422 -0.0035 -0.0011 0.0046 -1.891 -0.576 2.467 -0.675 -0.206 0.88 -0.631 -0.192 0.823 13 H 1 -0.2603 0.7593 -0.5964 0.8729 -0.079 -0.4815 0.4127 0.6459 0.6422 -0.0035 -0.0011 0.0046 -1.891 -0.576 2.467 -0.675 -0.206 0.88 -0.631 -0.192 0.823 14 H 1 0.1356 -0.2115 0.9679 0.9412 -0.2778 -0.1926 0.3096 0.9371 0.1614 -0.0035 -8.0E-4 0.0043 -1.893 -0.423 2.316 -0.675 -0.151 0.826 -0.631 -0.141 0.773 15 H 1 0.2297 0.8154 0.5314 0.7799 -0.4809 0.4008 -0.5823 -0.3223 0.7463 -0.0049 0.0014 0.0035 -2.603 0.737 1.865 -0.929 0.263 0.666 -0.868 0.246 0.622 16 H 1 -0.2297 0.8154 -0.5314 0.7799 0.4809 0.4007 -0.5823 0.3224 0.7464 -0.0049 0.0014 0.0035 -2.603 0.737 1.865 -0.929 0.263 0.666 -0.868 0.246 0.622 17 H 1 0.058 6.0E-4 0.9983 -0.0 1.0 -6.0E-4 0.9983 -0.0 -0.058 -0.4828 -0.4821 0.9648 -64.782 -64.69 129.472 -23.116 -23.083 46.199 -21.609 -21.578 43.187 18 C 13 0.0426 -0.5002 0.8649 0.9762 -0.1635 -0.1427 0.2128 0.8504 0.4813 -0.0641 -0.0065 0.0707 -34.224 -3.489 37.713 -12.212 -1.245 13.457 -11.416 -1.164 12.58 19 H 1 0.0426 0.5014 0.8642 0.9762 0.1634 -0.1429 -0.2129 0.8496 -0.4825 -0.0641 -0.0065 0.0707 -34.223 -3.49 37.713 -12.212 -1.245 13.457 -11.416 -1.164 12.58 20 H 1 PT4092.400S Tue Apr 23 17:16:34 2024 -10.30676 -10.30612 -10.30247 -10.30009 -10.30003 -10.29962 -10.29956 -10.29138 -1.01887 -0.85627 -0.81281 -0.77349 -0.74645 -0.69143 -0.66290 -0.58314 -0.56069 -0.55994 -0.50940 -0.50068 -0.48566 -0.48366 -0.48032 -0.47017 -0.46991 -0.43428 -0.41261 -0.38496 -0.37485 -0.31374 -0.23711 0.12484 0.13117 0.15117 0.16055 0.16867 0.18341 0.19637 0.21272 0.21279 0.22236 0.22799 0.24006 0.24452 0.25755 0.27861 0.28212 0.30542 0.33142 0.34185 0.34679 0.38867 0.44189 0.45421 0.48030 0.48622 0.51573 0.54011 0.55438 0.56389 0.56909 0.58656 0.64246 0.64809 0.65384 0.66055 0.67046 0.70665 0.71802 0.72104 0.72933 0.72939 0.74423 0.75568 0.75973 0.76348 0.76740 0.78299 0.79070 0.79095 0.79615 0.80463 0.81507 0.82720 0.83172 0.84034 0.84224 0.92300 0.97177 0.98389 0.99881 1.06410 1.09372 1.12535 1.19081 1.20037 1.28694 1.28753 1.32294 1.34456 1.35090 1.40452 1.50023 1.51828 1.58235 1.59669 1.60662 1.63796 1.66804 1.67786 1.69904 1.72050 1.75580 1.76743 1.76826 1.78486 1.81506 1.84227 1.85057 1.85834 1.88251 1.88352 1.88864 1.89966 1.90370 1.90850 1.92653 1.94431 1.97447 1.97700 2.00454 2.00686 2.01853 2.06413 2.09165 2.10321 2.15640 2.16490 2.17844 2.21234 2.21381 2.25365 2.25621 2.29745 2.33042 2.35003 2.35430 2.39016 2.40618 2.44197 2.44305 2.46521 2.50820 2.53063 2.59289 2.61808 2.62357 2.68898 2.73900 2.76659 2.85733 2.87195 2.89492 2.91096 2.93072 2.96442 2.96938 2.99062 3.00219 3.00990 3.01210 3.01785 3.04300 3.04505 3.16752 3.18104 3.21137 -10.30745 -10.30656 -10.30000 -10.29995 -10.29948 -10.29942 -10.29887 -10.28020 -1.01555 -0.85550 -0.81192 -0.76569 -0.71388 -0.69099 -0.66091 -0.58239 -0.55979 -0.55745 -0.50838 -0.49514 -0.48016 -0.47690 -0.47415 -0.46839 -0.46536 -0.43349 -0.41207 -0.38356 -0.37311 -0.26916 0.02457 0.12678 0.14576 0.15582 0.16116 0.17612 0.18363 0.19736 0.21387 0.21455 0.22487 0.23233 0.24041 0.24867 0.26161 0.27888 0.28419 0.30627 0.33220 0.34227 0.34951 0.38995 0.44221 0.45517 0.48054 0.48752 0.51663 0.54403 0.56892 0.56992 0.58874 0.59201 0.64281 0.64825 0.66017 0.66144 0.67963 0.70988 0.72177 0.72263 0.73099 0.73113 0.74540 0.75612 0.76524 0.76670 0.77009 0.78474 0.79200 0.79398 0.80059 0.80799 0.82033 0.82831 0.83714 0.84163 0.84485 0.93273 0.97387 0.98477 1.00349 1.07082 1.09584 1.12844 1.19425 1.20142 1.28755 1.30367 1.34160 1.34783 1.35376 1.40572 1.50176 1.52101 1.58103 1.59824 1.60742 1.63946 1.67092 1.67894 1.70030 1.72149 1.75791 1.76853 1.76868 1.78643 1.81545 1.84323 1.85583 1.85967 1.88356 1.88700 1.89156 1.90073 1.90783 1.90876 1.92770 1.95649 1.97479 1.97841 2.00547 2.00867 2.02058 2.09250 2.09729 2.10371 2.16056 2.16561 2.18394 2.23574 2.23900 2.25756 2.25769 2.29861 2.33309 2.35158 2.35558 2.39140 2.40779 2.46249 2.46642 2.47025 2.50869 2.53274 2.59348 2.61848 2.62409 2.68980 2.73948 2.76761 2.85800 2.87260 2.89618 2.92642 2.93221 2.96458 2.97510 2.99136 3.00625 3.01826 3.02478 3.02522 3.04432 3.04635 3.16801 3.18145 3.21197 2-A. -1.53092358e-01 -4.81991925e-06 -1.65018416e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3891 -0.0000 -0.4194 0.5721 -55.1463 -49.7905 -49.4334 -0.0001 1.5962 0.0000 -3.6895 1.6662 2.0233 -0.0001 1.5962 0.0000 -9.8900 0.0016 -2.5182 1.0799 -0.0000 -3.4382 1.5300 -0.0014 4.0062 -0.0004 -735.1820 -408.0124 -231.1374 -0.0006 10.4226 0.0046 0.0000 3.3410 0.0002 -176.0203 -151.0192 -104.9768 0.0001 1.2617 -0.0047 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -312.1640329 0.778476 0. 0.75022 6.208E-9 2.32E-6 1.1632473,-2.8947679,1.7315207,0.5941292,-0.0096604,0.5922658 C01 [X(C8H13)] -0.0368692 0.0773889 -0.2081345 -0.000000605 -0.000000523 0.000000961 0.000001229 -0.000009606 0.000001120 0.000000837 -0.000000430 0.000000784 -0.000000731 0.000002724 0.000000108 0.000000208 -0.000005069 -0.000002922 -0.000000145 0.000002805 0.000000278 0.000000040 0.000003630 0.000001362 0.000000384 -0.000000269 0.000000284 0.000000478 -0.000000011 -0.000000129 -0.000000625 -0.000000043 -0.000000087 -0.000000184 -0.000000386 0.000000151 -0.000000298 -0.000000369 -0.000000207 0.000000017 -0.000000538 -0.000000603 0.000000092 -0.000000612 -0.000000637 0.000000260 -0.000000240 -0.000000461 -0.000000424 0.000000171 -0.000000589 0.000000189 0.000000274 -0.000000613 -0.000000232 0.000003175 -0.000001778 0.000004868 0.000003865 0.000004403 -0.000004898 0.000002703 0.000005042 -0.000000459 -0.000001251 -0.000006467 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1891,-.438,-.1857;.2311,-.2572,.3809;1.4618,-.1066,-.5321;1.2486,1.4204,-.6871;.0037,1.3791,.2062;-1.3983,1.0895,-.3412;.2568,.7155,1.5077;-1.8791,-.9645,.4937;-1.1836,-.9774,-1.1433;1.345,-.6613,-1.4736;2.4075,-.4286,-.0664;2.0594,2.0698,-.3192;1.0132,1.7248,-1.7161;-1.5119,1.4091,-1.3862;-2.2219,1.5345,.2402;-.575,.6683,2.2178;1.2269,.8936,1.9823;.6228,-2.5238,1.2106;1.6117,-2.3682,1.6444;-.2304,-2.598,1.8864;.5581,-3.0241,.2425; Gaussian 16 GINC-N7672 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;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1891,-.438,-.1857;.2311,-.2572,.3809;1.4618,-.1066,-.5321;1.2486,1.4204,-.6871;.0037,1.3791,.2062;-1.3983,1.0895,-.3412;.2568,.7155,1.5077;-1.8791,-.9645,.4937;-1.1836,-.9774,-1.1433;1.345,-.6613,-1.4736;2.4075,-.4286,-.0664;2.0594,2.0698,-.3192;1.0132,1.7248,-1.7161;-1.5119,1.4091,-1.3862;-2.2219,1.5345,.2402;-.575,.6683,2.2178;1.2269,.8936,1.9823;.6228,-2.5238,1.2106;1.6117,-2.3682,1.6444;-.2304,-2.598,1.8864;.5581,-3.0241,.2425; 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 1 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "/work/2940567.1.pod_smp.q/Gau-9376.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 18 18 18 2 6 8 9 3 5 7 18 4 10 11 5 12 13 6 7 14 15 16 17 19 20 21 1.5397 1.5496 1.1022 1.099 1.5397 1.6612 1.4889 2.4452 1.5496 1.099 1.1022 1.5327 1.102 1.0986 1.5327 1.4827 1.0986 1.102 1.0946 1.0946 1.091 1.091 1.0917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A46 A47 A48 2 2 2 6 6 8 1 1 1 1 3 3 3 7 2 2 2 4 4 10 3 3 3 5 5 12 2 2 4 4 6 1 1 1 5 5 14 2 2 5 5 16 2 2 2 19 19 20 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 18 18 18 18 18 18 6 8 9 8 9 9 3 5 7 18 5 7 18 18 4 10 11 10 11 11 5 12 13 12 13 13 4 6 6 7 7 5 14 15 14 15 15 16 17 16 17 17 19 20 21 20 21 21 92.6181 113.9973 111.9376 116.6287 113.3922 107.8058 122.0433 87.1758 111.7843 99.4257 87.176 111.7839 99.4294 110.2433 92.6179 111.9381 113.997 113.3928 116.628 107.8058 91.5427 116.4892 113.3376 114.765 112.2931 107.8833 88.6626 88.6628 122.6738 112.6486 112.6481 91.5425 113.3379 116.489 112.2935 114.7645 107.8834 116.7229 116.7228 117.3269 117.3271 113.5308 98.5101 98.5097 96.5673 118.1881 118.1448 118.1446 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A49 A50 5 5 2 2 18 18 1 1 -1 -2 186.6015 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 192.3373 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 6 6 6 6 8 8 8 8 9 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 5 5 5 7 7 7 18 18 18 1 1 3 3 4 4 4 6 6 6 1 1 3 3 18 18 1 1 1 3 3 3 7 7 7 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 2 2 2 4 4 4 7 7 7 4 4 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 18 18 18 18 18 18 7 7 7 7 7 7 18 18 18 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 3 5 7 18 3 5 7 18 3 5 7 18 5 14 15 5 14 15 5 14 15 4 10 11 4 10 11 4 10 11 4 10 11 4 6 4 6 19 20 21 19 20 21 16 17 16 17 16 17 19 20 21 19 20 21 19 20 21 5 12 13 5 12 13 5 12 13 2 6 7 2 6 7 2 6 7 1 14 15 1 14 15 1 14 15 16 17 16 17 -85.106 -0.2162 51.0831 167.4465 154.1314 -120.9788 -69.6795 46.6839 31.4376 116.3274 167.6267 -76.0099 0.2341 115.3799 -118.5567 118.812 -126.0423 0.0212 -115.0595 0.0862 126.1497 85.1046 -31.4398 -154.1338 0.2149 -116.3295 120.9765 -51.0847 -167.629 69.677 -167.4499 76.0058 -46.6882 -122.5125 0.2184 -0.2171 122.5138 58.941 178.0816 -61.4902 -178.1623 -59.0217 61.4065 40.1324 179.061 -179.0607 -40.1321 -69.462 69.4666 -177.7469 -57.3935 62.4297 57.3104 177.6637 -62.5131 -60.219 60.1344 179.9576 -0.2327 118.5588 -115.3779 115.0616 -126.1469 -0.0836 -118.8099 -0.0184 126.0449 0.2155 -87.337 52.418 -120.0366 152.4109 -67.8342 116.2777 28.7252 168.4801 -0.2168 -116.2794 120.0348 87.3355 -28.727 -152.4129 -52.4195 -168.4821 67.8321 178.3584 37.7469 -37.7465 -178.3579 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.02887 0.00018 0.00187 0.00405 0.00702 0.01241 0.01647 0.01755 0.01868 0.02024 0.02041 0.02447 0.02454 0.03127 0.03134 0.03405 0.03838 0.03934 0.03994 0.04074 0.04117 0.04155 0.04268 0.04706 0.04757 0.05093 0.05131 0.05153 0.05605 0.05855 0.05976 0.06373 0.07437 0.08210 0.11667 0.14202 0.15115 0.21988 0.22490 0.22563 0.22694 0.27494 0.28893 0.30155 0.33536 0.33594 0.33738 0.33777 0.34425 0.34467 0.34602 0.34694 0.35587 0.35612 0.36748 0.37151 0.37253 R8 R6 A45 D47 D44 1 0.75516 -0.28994 -0.13025 0.12007 -0.12002 D9 D23 A43 A44 D22 Angle between quadratic step and forces= 84.43 degrees. 1 2 0.00019949 0.00000006 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A46 A47 A48 A49 A50 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.90969 2.92835 2.08284 2.07679 2.90969 3.13926 2.81357 4.62085 2.92835 2.07679 2.08284 2.89643 2.08249 2.07612 2.89643 2.80183 2.07612 2.08249 2.06846 2.06846 2.06164 2.06164 2.06297 1.61649 1.98963 1.95368 2.03555 1.97907 1.88157 2.13006 1.52150 1.95100 1.73531 1.52151 1.95100 1.73537 1.92411 1.61649 1.95369 1.98962 1.97908 2.03554 1.88157 1.59772 2.03312 1.97811 2.00303 1.95988 1.88292 1.54745 1.54746 2.14106 1.96609 1.96608 1.59772 1.97812 2.03312 1.95989 2.00302 1.88292 2.03720 2.03720 2.04774 2.04774 1.98149 1.71932 1.71932 1.68542 2.06277 2.06202 2.06201 3.25681 3.35692 -1.48538 -0.00377 0.89157 2.92249 2.69010 -2.11148 -1.21614 0.81479 0.54869 2.03030 2.92564 -1.32662 0.00409 2.01376 -2.06920 2.07366 -2.19985 0.00037 -2.00817 0.00150 2.20173 1.48535 -0.54873 -2.69014 0.00375 -2.03033 2.11144 -0.89160 -2.92568 1.21609 -2.92255 1.32655 -0.81486 -2.13825 0.00381 -0.00379 2.13827 1.02871 3.10811 -1.07321 -3.10952 -1.03012 1.07175 0.70044 3.12520 -3.12520 -0.70044 -1.21234 1.21242 -3.10227 -1.00171 1.08960 1.00025 3.10082 -1.09106 -1.05102 1.04954 3.14085 -0.00406 2.06924 -2.01372 2.00820 -2.20168 -0.00146 -2.07362 -0.00032 2.19990 0.00376 -1.52432 0.91487 -2.09503 2.66007 -1.18393 2.02943 0.50135 2.94053 -0.00378 -2.02946 2.09500 1.52429 -0.50138 -2.66011 -0.91489 -2.94057 1.18389 3.11294 0.65881 -0.65880 -3.11293 -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 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00002 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00005 0.00001 0.00001 -0.00001 -0.00009 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00003 0.00005 0.00001 0.00001 -0.00003 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00009 -0.00009 -0.00004 0.00001 0.00004 0.00005 0.00006 0.00005 -0.00002 -0.00000 0.00002 -0.00005 -0.00003 -0.00001 0.00002 -0.00006 -0.00004 -0.00002 0.00000 -0.00007 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00005 0.00008 0.00007 0.00003 0.00006 0.00005 0.00000 0.00004 0.00003 0.00011 0.00014 0.00013 -0.00005 0.00000 -0.00003 0.00002 0.00067 0.00064 0.00068 0.00073 0.00070 0.00074 -0.00003 -0.00002 0.00001 0.00003 -0.00004 -0.00003 0.00074 0.00071 0.00072 0.00070 0.00067 0.00069 0.00073 0.00070 0.00072 -0.00003 -0.00004 -0.00003 -0.00005 -0.00007 -0.00006 -0.00005 -0.00006 -0.00005 0.00003 -0.00003 0.00008 0.00004 -0.00001 0.00009 0.00002 -0.00004 0.00007 -0.00000 0.00001 -0.00001 0.00005 0.00007 0.00005 -0.00005 -0.00004 -0.00006 -0.00004 -0.00009 0.00008 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00011 0.00001 -0.00007 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00005 0.00001 0.00001 -0.00001 -0.00009 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00003 0.00005 0.00001 0.00001 -0.00003 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00009 -0.00009 -0.00004 0.00001 0.00004 0.00005 0.00006 0.00005 -0.00002 -0.00000 0.00002 -0.00005 -0.00003 -0.00001 0.00002 -0.00006 -0.00004 -0.00002 0.00000 -0.00007 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00005 0.00008 0.00007 0.00003 0.00006 0.00005 0.00000 0.00004 0.00003 0.00011 0.00014 0.00013 -0.00005 0.00000 -0.00003 0.00002 0.00067 0.00064 0.00068 0.00073 0.00070 0.00074 -0.00003 -0.00002 0.00001 0.00003 -0.00004 -0.00003 0.00074 0.00071 0.00072 0.00070 0.00067 0.00069 0.00073 0.00070 0.00072 -0.00003 -0.00004 -0.00003 -0.00005 -0.00007 -0.00006 -0.00005 -0.00006 -0.00005 0.00003 -0.00003 0.00008 0.00004 -0.00001 0.00009 0.00002 -0.00004 0.00007 -0.00000 0.00001 -0.00001 0.00005 0.00007 0.00005 -0.00005 -0.00004 -0.00006 -0.00004 -0.00009 0.00008 0.00003 2.90969 2.92836 2.08284 2.07679 2.90969 3.13915 2.81359 4.62078 2.92836 2.07679 2.08284 2.89642 2.08249 2.07612 2.89642 2.80182 2.07612 2.08249 2.06846 2.06846 2.06165 2.06165 2.06299 1.61647 1.98964 1.95368 2.03557 1.97906 1.88157 2.13008 1.52152 1.95101 1.73535 1.52152 1.95101 1.73536 1.92402 1.61647 1.95368 1.98964 1.97906 2.03557 1.88157 1.59769 2.03312 1.97812 2.00303 1.95990 1.88293 1.54749 1.54749 2.14111 1.96609 1.96609 1.59769 1.97812 2.03312 1.95990 2.00303 1.88293 2.03720 2.03720 2.04775 2.04775 1.98150 1.71924 1.71923 1.68538 2.06278 2.06206 2.06206 3.25687 3.35697 -1.48540 -0.00378 0.89159 2.92244 2.69007 -2.11149 -1.21612 0.81473 0.54865 2.03027 2.92564 -1.32669 0.00409 2.01376 -2.06920 2.07367 -2.19985 0.00039 -2.00815 0.00152 2.20175 1.48540 -0.54865 -2.69007 0.00378 -2.03027 2.11149 -0.89159 -2.92564 1.21612 -2.92244 1.32669 -0.81473 -2.13829 0.00382 -0.00382 2.13829 1.02938 3.10875 -1.07253 -3.10879 -1.02942 1.07249 0.70041 3.12519 -3.12519 -0.70041 -1.21238 1.21239 -3.10153 -1.00100 1.09033 1.00096 3.10149 -1.09037 -1.05029 1.05024 3.14157 -0.00409 2.06920 -2.01376 2.00815 -2.20175 -0.00152 -2.07367 -0.00039 2.19985 0.00379 -1.52435 0.91494 -2.09499 2.66006 -1.18384 2.02945 0.50131 2.94060 -0.00379 -2.02945 2.09499 1.52435 -0.50131 -2.66006 -0.91494 -2.94060 1.18384 3.11291 0.65872 -0.65872 -3.11291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001423 0.000199 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.154366e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 18 18 18 2 6 8 9 3 5 7 18 4 10 11 5 12 13 6 7 14 15 16 17 19 20 21 1.5397 1.5496 1.1022 1.099 1.5397 1.6612 1.4889 2.4452 1.5496 1.099 1.1022 1.5327 1.102 1.0986 1.5327 1.4827 1.0986 1.102 1.0946 1.0946 1.091 1.091 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 6 6 8 1 1 1 1 3 3 3 7 2 2 2 4 4 10 3 3 3 5 5 12 2 2 4 4 6 1 1 1 5 5 14 2 2 5 5 16 2 2 2 19 19 20 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 5 2 18 1 -1 186.6015 -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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 6 6 6 6 8 8 8 8 9 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 5 5 5 7 7 7 18 18 18 1 1 3 3 4 4 4 6 6 6 1 1 3 3 18 18 1 1 1 3 3 3 7 7 7 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 2 2 2 4 4 4 7 7 7 4 4 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 18 18 18 18 18 18 7 7 7 7 7 7 18 18 18 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 3 5 7 18 3 5 7 18 3 5 7 18 5 14 15 5 14 15 5 14 15 4 10 11 4 10 11 4 10 11 4 10 11 4 6 4 6 19 20 21 19 20 21 16 17 16 17 16 17 19 20 21 19 20 21 19 20 21 5 12 13 5 12 13 5 12 13 2 6 7 2 6 7 2 6 7 1 14 15 1 14 15 1 14 15 16 17 16 -85.106 -0.2162 51.0831 167.4465 154.1314 -120.9788 -69.6795 46.6839 31.4376 116.3274 167.6267 -76.0099 0.2341 115.3799 -118.5567 118.812 -126.0423 0.0212 -115.0595 0.0862 126.1497 85.1046 -31.4398 -154.1338 0.2149 -116.3295 120.9765 -51.0847 -167.629 69.677 -167.4499 76.0058 -46.6882 -122.5125 0.2184 -0.2171 122.5138 58.941 178.0816 -61.4902 -178.1623 -59.0217 61.4065 40.1324 179.061 -179.0607 -40.1321 -69.462 69.4666 -177.7469 -57.3935 62.4297 57.3104 177.6637 -62.5131 -60.219 60.1344 179.9576 -0.2327 118.5588 -115.3779 115.0616 -126.1469 -0.0836 -118.8099 -0.0184 126.0449 0.2155 -87.337 52.418 -120.0366 152.4109 -67.8342 116.2777 28.7252 168.4801 -0.2168 -116.2794 120.0348 87.3355 -28.727 -152.4129 -52.4195 -168.4821 67.8321 178.3584 37.7469 -37.7465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 385.9387647227 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 -0.0145193883 0.000000 1.539743 0.000000 2.693943 1.539743 0.000000 3.106027 2.233847 1.549614 0.000000 2.208715 1.661227 2.208719 1.532727 0.000000 1.549614 2.233850 3.106047 2.689798 1.532727 0.000000 2.507809 1.488877 2.507804 2.509530 1.482665 2.509523 0.000000 1.102193 2.228460 3.598605 4.106608 3.019960 2.268741 2.900483 0.000000 1.098990 2.200672 2.851302 3.445681 2.963723 2.227409 3.459522 1.778600 0.000000 2.851320 2.200678 1.098990 2.227416 2.963748 3.445737 3.459526 3.789016 2.569541 0.000000 3.598609 2.228456 1.102193 2.268733 3.019942 4.106614 2.900452 4.356122 3.789017 1.778600 0.000000 4.106048 3.040972 2.266955 1.102009 2.231317 3.594017 2.901930 5.037785 4.525582 3.049878 2.535142 0.000000 3.445249 2.989502 2.226466 1.098634 2.198593 2.847644 3.461793 4.525532 3.529198 2.421171 3.050027 1.779041 0.000000 2.226470 2.989523 3.445300 2.847659 2.198598 1.098634 3.461794 3.050025 2.421166 3.529298 4.525574 3.785377 2.566037 0.000000 2.266952 3.040957 4.106054 3.594019 2.231312 1.102009 2.901900 2.535149 3.049882 4.525629 5.037770 4.350714 3.785378 1.779041 0.000000 2.716232 2.209195 3.508665 3.511265 2.210531 2.720966 1.094584 2.709127 3.791449 4.368083 3.913515 3.916651 4.371925 3.796715 2.715393 0.000000 3.508668 2.209194 2.716220 2.720981 2.210533 3.511261 1.094584 3.913542 4.368075 3.791439 2.709081 2.715440 3.796729 4.371931 3.916623 1.831092 0.000000 3.095679 2.445247 3.095757 4.421472 4.077304 4.421415 3.273437 3.033951 3.345928 3.345976 3.034097 5.050239 5.173805 5.173781 5.050132 3.555034 3.555079 0.000000 3.862599 2.821170 3.142396 4.463368 4.323941 4.995883 3.371094 3.934495 4.185593 3.564687 2.706015 4.873649 5.329557 5.762797 5.647987 3.785602 3.301766 1.090973 0.000000 3.142943 2.821164 3.862631 4.995784 4.323781 4.463600 3.370515 2.706635 3.565603 4.185974 3.934290 5.647685 5.762888 5.329971 4.873747 3.301103 3.784740 1.090973 1.872135 0.000000 3.150187 2.789552 3.150944 4.592867 4.438071 4.592353 3.959336 3.200717 3.023692 3.024422 3.201952 5.340129 5.157016 5.156606 5.339390 4.338087 4.338458 1.091678 1.872316 1.872314 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;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.1162,-1.3469,-.6483;.3885,0,.0462;.1161,1.347,-.6482;-1.3745,1.3448,-.2246;-1.2117,0,.4923;-1.3744,-1.345,-.2246;-.0861,0,1.4574;.7353,-2.178,-.273;.2608,-1.2847,-1.7359;.2607,1.2848,-1.7359;.7351,2.1781,-.2729;-1.7032,2.1753,.4209;-2.0683,1.2829,-1.0742;-2.0682,-1.2831,-1.0742;-1.703,-2.1754,.4209;.0821,-.9155,2.0333;.082,.9156,2.0333;2.8327,0,-.0243;3.0096,.9365,.5067;3.0096,-.9356,.5081;2.9263,-.0007,-1.112; 2.8903736 1.9240052 1.5786570 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 -312.164032867400 -312.164032867 1 0.7785 3.082745224838e+02 -1.492274508485e+03 4.859117077998e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411479 LenY= 2147376813 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. 0.7785 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. 6210 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=504445805. 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= 1.09D+02 5.96D+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= 2.19D+01 8.79D-01. 63 vectors produced by pass 2 Test12= 1.35D-14 1.52D-09 XBig12= 6.86D-01 2.30D-01. 63 vectors produced by pass 3 Test12= 1.35D-14 1.52D-09 XBig12= 1.63D-02 2.36D-02. 63 vectors produced by pass 4 Test12= 1.35D-14 1.52D-09 XBig12= 2.31D-04 2.63D-03. 63 vectors produced by pass 5 Test12= 1.35D-14 1.52D-09 XBig12= 2.77D-06 2.58D-04. 63 vectors produced by pass 6 Test12= 1.35D-14 1.52D-09 XBig12= 2.45D-08 2.26D-05. 28 vectors produced by pass 7 Test12= 1.35D-14 1.52D-09 XBig12= 1.44D-10 1.27D-06. 4 vectors produced by pass 8 Test12= 1.35D-14 1.52D-09 XBig12= 1.00D-12 1.23D-07. 2 vectors produced by pass 9 Test12= 1.35D-14 1.52D-09 XBig12= 8.01D-15 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 475 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.903 0.000 81.401 -1.944 0.000 74.564 112.113 0.001 85.604 -4.181 -0.000 84.622 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 H H H H H H H H H H C H H H 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.04805 0.02832 0.04805 -0.01979 0.05323 -0.01979 0.00066 -0.00032 -0.00040 -0.00040 -0.00032 0.00173 0.00023 0.00023 0.00173 0.00018 0.00018 0.24752 -0.01158 -0.01158 -0.01116 54.01940 31.83503 54.01386 -22.24684 59.83934 -22.24593 0.74674 -1.41864 -1.78842 -1.78794 -1.41869 7.73657 1.03479 1.03477 7.73621 0.78473 0.78507 278.25471 -51.74272 -51.74332 -49.89768 19.27546 11.35953 19.27349 -7.93822 21.35217 -7.93790 0.26645 -0.50621 -0.63815 -0.63798 -0.50622 2.76060 0.36924 0.36923 2.76047 0.28001 0.28013 99.28820 -18.46309 -18.46330 -17.80473 18.01893 10.61902 18.01709 -7.42075 19.96026 -7.42044 0.24908 -0.47321 -0.59655 -0.59639 -0.47322 2.58064 0.34517 0.34516 2.58052 0.26176 0.26187 92.81578 -17.25951 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