Gaussian 16 GINC-N7409 HUILINGS Title Card Required ES64L-G16RevA.03 23-Apr-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 20 20 27 28 163 (5D, 7F) def2SVP 54 54 54 54 54 54 54 54 54 54 C1[X(C7H13)] C1[X(C7H13)] C1[X(C7H13)] C1[X(C7H13)] C1[X(C7H13)] C1[X(C7H13)] C1[X(C7H13)] C1[X(C7H13)] C1[X(C7H13)] C1[X(C7H13)] UwB97XD def2SVP FTS #popt=(calcfc,ts,noeigen) freq uwb97xd guess=mix def2svp 84.0749 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:6.7226,.1725,-1.284;7.5164,1.4458,-.9507;7.1813,1.4912,.5504;6.1009,.4207,.4552;6.5263,-1.0144,.693;7.223,-1.1505,-.6729;5.8323,.1963,-1.8957;8.5777,1.3816,-1.2014;7.0973,2.2994,-1.4836;6.822,2.4577,.9009;8.0113,1.1905,1.1949;5.0737,.7117,.6529;7.1569,-1.1734,1.573;5.6643,-1.6768,.7717;6.9223,-2.0264,-1.246;8.3133,-1.1568,-.6121;7.6202,-.1301,-3.1986;7.0792,-.9684,-3.6196;8.6463,-.3389,-2.924;7.463,.8162,-3.7008; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2940557.1.pod_smp.q/Gau-73942.inp" -scrdir="/work/2940557.1.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 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 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 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 17 17 17 2 6 7 17 3 8 9 4 10 11 5 12 6 13 14 15 16 17 18 19 20 1.537 1.5408 1.0805 2.1361 1.5387 1.0924 1.0901 1.5239 1.0891 1.0931 1.5157 1.0857 1.5393 1.0942 1.09 1.0891 1.092 2.2363 1.0829 1.0825 1.0828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 6 6 1 1 1 3 3 8 2 2 2 4 4 10 3 3 5 4 4 4 6 6 13 1 1 1 5 5 15 1 1 1 7 7 7 18 18 19 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 6 7 17 7 17 3 8 9 8 9 9 4 10 11 10 11 11 5 12 12 6 13 14 13 14 14 5 15 16 15 16 16 18 19 20 18 19 20 19 20 20 117.229 122.0125 95.4358 120.7334 95.5892 97.0967 113.7846 110.1251 115.931 111.7165 107.8996 94.1736 114.3341 113.6858 114.1835 112.454 107.7459 117.1544 118.1042 119.3903 94.1013 115.1804 111.3951 116.1017 111.6129 108.0212 97.4173 113.0915 110.5661 114.3982 113.7678 107.4713 104.3677 101.4332 103.3516 86.5612 129.6559 91.5244 115.0147 115.0679 115.0801 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 7 7 7 17 17 17 2 2 2 7 7 7 17 17 17 2 2 2 6 6 6 1 1 1 8 8 8 9 9 9 2 2 10 10 11 11 3 3 3 12 12 12 4 4 4 13 13 13 14 14 14 1 1 1 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 8 9 3 8 9 3 8 9 5 15 16 5 15 16 5 15 16 18 19 20 18 19 20 4 10 11 4 10 11 4 10 11 5 12 5 12 5 12 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 -66.8166 55.6246 176.9046 111.3726 -126.1862 -4.9062 -165.965 -43.5238 77.7562 84.0778 -155.3683 -34.8 -94.1359 26.418 146.9863 -176.8662 -56.3123 64.2561 -174.6163 65.5724 -53.9314 67.2765 -52.5348 -172.0385 -11.275 -130.2088 105.4813 -132.1019 108.9643 -15.3456 103.7366 -15.1972 -139.5071 91.9834 -113.9639 -148.9603 5.0924 -25.7908 128.2619 -74.5764 46.8314 170.2917 131.7169 -106.8754 16.5849 -9.4669 -129.0274 106.9189 -130.1399 110.2996 -13.7541 105.4814 -14.0792 -138.1328 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 170 A 163 A 266 170 317.6411319754 20 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 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.15185 0.00004 0.00208 0.00363 0.01025 0.01442 0.01850 0.02152 0.02531 0.02996 0.03063 0.03309 0.03951 0.03982 0.04462 0.04562 0.04882 0.05278 0.05628 0.05839 0.05950 0.06254 0.06328 0.06433 0.06893 0.07418 0.07483 0.08090 0.08854 0.09331 0.10641 0.10994 0.12472 0.19349 0.22383 0.23096 0.25711 0.26268 0.28833 0.30530 0.31828 0.35227 0.35398 0.35503 0.35668 0.35844 0.36238 0.36275 0.36438 0.36492 0.37427 0.38190 0.38688 0.38769 1.375025593e-09 0.00000000e+00 Linear search 1 2 0.00006654 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 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 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 2.91314 2.91312 2.06647 3.96921 2.90853 2.08242 2.07780 2.87319 2.07737 2.08446 2.87321 2.07329 2.90853 2.08446 2.07737 2.07780 2.08242 4.18751 2.06930 2.06971 2.06930 2.05257 2.11469 1.67264 2.11469 1.67264 1.70053 1.95671 1.94574 2.00750 1.97824 1.87342 1.63785 1.97548 2.00856 1.96886 1.99025 1.87839 2.05496 2.06382 2.06381 1.63786 1.99026 1.96885 2.00854 1.97549 1.87839 1.70052 1.94576 1.95670 1.97823 2.00752 1.87341 1.82825 1.80680 1.82824 1.55878 2.31633 1.55883 1.99042 1.99219 1.99042 -1.33138 0.77856 2.87944 1.75738 -2.41586 -0.31498 -3.07175 -0.96181 1.13907 1.33143 -2.87940 -0.77853 -1.75733 0.31502 2.41589 3.07180 -1.13903 0.96184 3.12554 1.03502 -1.05549 1.05564 -1.03487 -3.12538 -0.01360 -2.05274 2.06025 -2.08483 2.15922 -0.01097 2.03358 -0.00556 -2.17575 1.48109 -2.13486 -2.75744 -0.09020 -0.60770 2.05954 -1.48104 0.60775 2.75748 2.13490 -2.05950 0.09024 0.01352 -2.03366 2.08475 -2.06034 2.17566 0.01088 2.05265 0.00547 -2.15931 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00003 0.00005 -0.00004 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00007 -0.00007 -0.00006 -0.00002 -0.00002 -0.00001 -0.00010 -0.00011 -0.00010 -0.00004 -0.00005 -0.00004 -0.00009 -0.00010 -0.00009 -0.00009 -0.00008 -0.00007 -0.00010 -0.00010 -0.00009 0.00005 0.00005 0.00005 0.00005 0.00006 0.00005 0.00005 0.00005 0.00005 -0.00005 -0.00002 -0.00004 -0.00002 -0.00004 -0.00001 -0.00006 -0.00009 -0.00007 -0.00009 -0.00011 -0.00010 0.00009 0.00011 0.00011 0.00012 0.00014 0.00014 0.00011 0.00013 0.00013 0.00000 0.00002 -0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00003 0.00005 -0.00004 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00007 -0.00007 -0.00006 -0.00002 -0.00002 -0.00001 -0.00010 -0.00011 -0.00010 -0.00004 -0.00005 -0.00004 -0.00009 -0.00010 -0.00009 -0.00009 -0.00008 -0.00007 -0.00010 -0.00010 -0.00009 0.00005 0.00005 0.00005 0.00005 0.00006 0.00005 0.00005 0.00005 0.00005 -0.00005 -0.00002 -0.00004 -0.00002 -0.00004 -0.00001 -0.00006 -0.00009 -0.00007 -0.00009 -0.00011 -0.00010 0.00009 0.00011 0.00011 0.00012 0.00014 0.00014 0.00011 0.00013 0.00013 2.91315 2.91314 2.06646 3.96916 2.90851 2.08242 2.07780 2.87320 2.07737 2.08447 2.87320 2.07329 2.90851 2.08447 2.07737 2.07780 2.08242 4.18753 2.06930 2.06971 2.06930 2.05258 2.11468 1.67265 2.11468 1.67265 1.70054 1.95670 1.94574 2.00750 1.97822 1.87343 1.63786 1.97548 2.00854 1.96886 1.99024 1.87841 2.05494 2.06382 2.06382 1.63786 1.99024 1.96886 2.00853 1.97549 1.87841 1.70054 1.94573 1.95671 1.97821 2.00751 1.87343 1.82826 1.80677 1.82826 1.55883 2.31630 1.55882 1.99042 1.99219 1.99043 -1.33139 0.77856 2.87944 1.75731 -2.41592 -0.31505 -3.07178 -0.96183 1.13905 1.33133 -2.87952 -0.77863 -1.75737 0.31497 2.41585 3.07172 -1.13913 0.96175 3.12545 1.03495 -1.05556 1.05554 -1.03497 -3.12548 -0.01355 -2.05269 2.06030 -2.08477 2.15927 -0.01092 2.03363 -0.00551 -2.17571 1.48104 -2.13488 -2.75748 -0.09022 -0.60774 2.05953 -1.48110 0.60766 2.75741 2.13482 -2.05961 0.09014 0.01361 -2.03354 2.08486 -2.06022 2.17580 0.01102 2.05277 0.00561 -2.15917 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000324 0.000067 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.377179e-10 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 17 17 17 2 6 7 17 3 8 9 4 10 11 5 12 6 13 14 15 16 17 18 19 20 1.5416 1.5416 1.0935 2.1004 1.5391 1.102 1.0995 1.5204 1.0993 1.1031 1.5204 1.0971 1.5391 1.1031 1.0993 1.0995 1.102 2.2159 1.095 1.0952 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 1 1 1 3 3 8 2 2 2 4 4 10 3 3 5 4 4 4 6 6 13 1 1 1 5 5 15 1 1 1 7 7 7 18 18 19 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 6 7 17 7 17 3 8 9 8 9 9 4 10 11 10 11 11 5 12 12 6 13 14 13 14 14 5 15 16 15 16 16 18 19 20 18 19 20 19 20 20 117.6035 121.1626 95.8355 121.163 95.8353 97.4335 112.111 111.4828 115.0212 113.3445 107.3392 93.8417 113.1868 115.0817 112.8076 114.033 107.6239 117.7403 118.248 118.2474 93.8425 114.0333 112.8065 115.0811 113.1872 107.624 97.4326 111.4836 112.1108 113.3441 115.0225 107.3388 104.7511 103.5223 104.7503 89.3118 132.7162 89.3145 114.0427 114.1439 114.0429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 17 17 17 2 2 2 7 7 7 17 17 17 2 2 2 6 6 6 1 1 1 8 8 8 9 9 9 2 2 10 10 11 11 3 3 3 12 12 12 4 4 4 13 13 13 14 14 1 1 1 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 8 9 3 8 9 3 8 9 5 15 16 5 15 16 5 15 16 18 19 20 18 19 20 4 10 11 4 10 11 4 10 11 5 12 5 12 5 12 6 13 14 6 13 14 1 15 16 1 15 16 1 15 -76.2825 44.6085 164.9797 100.6906 -138.4184 -18.0472 -175.9985 -55.1075 65.2637 76.2853 -164.9776 -44.6066 -100.6878 18.0493 138.4203 176.0014 -65.2616 55.1095 179.0802 59.3025 -60.4751 60.4839 -59.2938 -179.0714 -0.7791 -117.6134 118.0439 -119.4518 123.7139 -0.6288 116.5154 -0.3188 -124.6616 84.86 -122.3184 -157.9897 -5.1681 -34.8187 118.0029 -84.8572 34.8214 157.9919 122.321 -118.0004 5.1702 0.7748 -116.52 119.4472 -118.0489 124.6563 0.6235 117.6085 0.3137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0136660554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:6.7226,.1725,-1.284;7.5164,1.4458,-.9507;7.1813,1.4912,.5504;6.1009,.4207,.4552;6.5263,-1.0144,.693;7.223,-1.1505,-.6729;5.8323,.1963,-1.8957;8.5777,1.3816,-1.2014;7.0973,2.2994,-1.4836;6.822,2.4577,.9009;8.0113,1.1905,1.195;5.0737,.7117,.6529;7.1569,-1.1734,1.573;5.6643,-1.6769,.7717;6.9223,-2.0264,-1.246;8.3133,-1.1568,-.6122;7.6202,-.1301,-3.1986;7.0792,-.9684,-3.6196;8.6463,-.3389,-2.924;7.4631,.8162,-3.7009; 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3.8139757 2.3813248 1.6913969 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= 170 170 170 170 170 MxSgAt= 20 MxSgA2= 20. 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= 170 170 170 170 170 MxSgAt= 20 MxSgA2= 20. 1 0.7925 Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111 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. 5912 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=365292860. 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= 13366 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.18D-14 1.59D-09 XBig12= 2.75D-01 3.25D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.18D-14 1.59D-09 XBig12= 1.79D-02 4.47D-02. 57 vectors produced by pass 2 Test12= 1.18D-14 1.59D-09 XBig12= 6.26D-04 3.76D-03. 57 vectors produced by pass 3 Test12= 1.18D-14 1.59D-09 XBig12= 1.81D-05 7.84D-04. 57 vectors produced by pass 4 Test12= 1.18D-14 1.59D-09 XBig12= 2.20D-07 6.86D-05. 57 vectors produced by pass 5 Test12= 1.18D-14 1.59D-09 XBig12= 2.11D-09 5.09D-06. 57 vectors produced by pass 6 Test12= 1.18D-14 1.59D-09 XBig12= 1.76D-11 4.11D-07. 23 vectors produced by pass 7 Test12= 1.18D-14 1.59D-09 XBig12= 1.18D-13 3.04D-08. 1 vectors produced by pass 8 Test12= 1.18D-14 1.59D-09 XBig12= 8.91D-16 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 423 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 110.440 1.171 75.025 4.499 0.129 74.819 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.01797 0.09326 -0.03106 0.20101 -0.03393 0.07692 0.02171 -0.00115 -0.00073 0.00035 0.00309 -0.00504 0.00391 0.00039 -0.00058 -0.00113 0.29315 -0.00837 -0.00684 -0.00833 20.20642 104.84552 -34.91294 225.96965 -38.14515 86.47121 97.05072 -5.12946 -3.25302 1.54721 13.80656 -22.53931 17.46091 1.72848 -2.58865 -5.04332 329.55813 -37.40710 -30.56682 -37.23189 7.21015 37.41149 -12.45780 80.63159 -13.61114 30.85508 34.63011 -1.83032 -1.16076 0.55208 4.92652 -8.04259 6.23049 0.61676 -0.92369 -1.79958 117.59453 -13.34778 -10.90700 -13.28526 6.74014 34.97270 -11.64570 75.37536 -12.72385 28.84369 32.37264 -1.71100 -1.08509 0.51609 4.60537 -7.51830 5.82433 0.57656 -0.86348 -1.68227 109.92876 -12.47766 -10.19599 -12.41922 1 2 3 4 5 6 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0.247435 -0.004342 0.003450 -0.003647 -0.003592 -0.013138 -0.003793 -0.003604 0.004569 0.021833 0.000933 -0.006220 0.002509 -0.003610 -0.005129 0.006179 0.005148 0.001466 0.000826 0.003428 0.005589 -0.041398 0.003887 0.037698 0.9458 0.0214 0.3241 -0.0654 0.9899 0.1255 -0.3181 -0.1399 0.9377 -0.2064 0.0975 0.1088 -27.691 13.087 14.604 -9.881 4.67 5.211 -9.237 4.365 4.871 1 C 13 -0.0375 0.2571 0.9657 0.8898 0.4484 -0.0848 -0.4548 0.856 -0.2456 -0.027 -0.0043 0.0314 -3.627 -0.582 4.209 -1.294 -0.208 1.502 -1.21 -0.194 1.404 2 C 13 0.8957 -0.4205 -0.1445 0.3725 0.5321 0.7603 0.2428 0.7348 -0.6333 -0.0062 -6.0E-4 0.0068 -0.834 -0.08 0.915 -0.298 -0.029 0.326 -0.278 -0.027 0.305 3 C 13 0.2222 0.3821 0.897 -0.1082 0.924 -0.3668 0.969 0.0155 -0.2467 -0.2673 -0.2657 0.5331 -35.873 -35.658 71.53 -12.8 -12.724 25.524 -11.966 -11.894 23.86 4 C 13 0.9343 -0.0369 0.3546 0.2574 0.7579 -0.5994 -0.2466 0.6513 0.7176 -0.0061 -0.0018 0.0079 -0.813 -0.242 1.054 -0.29 -0.086 0.376 -0.271 -0.081 0.352 5 C 13 -0.1371 -0.6106 0.78 0.8889 -0.4233 -0.1751 0.4371 0.6694 0.6008 -0.0241 -0.002 0.0261 -3.236 -0.267 3.503 -1.155 -0.095 1.25 -1.079 -0.089 1.168 6 C 13 -0.4048 -0.0994 0.909 -0.0549 0.9949 0.0844 0.9128 0.0157 0.4082 -0.011 -0.0016 0.0126 -5.843 -0.875 6.718 -2.085 -0.312 2.397 -1.949 -0.292 2.241 7 H 1 -0.2153 0.7684 0.6027 0.8697 -0.1298 0.4762 -0.4442 -0.6267 0.6403 -0.0075 8.0E-4 0.0067 -4.014 0.444 3.57 -1.432 0.158 1.274 -1.339 0.148 1.191 8 H 1 -0.1051 -0.2333 0.9667 0.9912 -0.1038 0.0827 0.081 0.9669 0.2421 -0.0057 4.0E-4 0.0053 -3.027 0.217 2.81 -1.08 0.077 1.003 -1.01 0.072 0.937 9 H 1 0.0929 0.3017 0.9489 0.9768 -0.2124 -0.0281 0.193 0.9294 -0.3144 -0.0049 -0.0026 0.0075 -2.618 -1.381 3.998 -0.934 -0.493 1.427 -0.873 -0.461 1.334 10 H 1 -0.0432 0.8281 0.559 0.9824 -0.0666 0.1747 -0.1819 -0.5566 0.8106 -0.0046 -0.002 0.0067 -2.478 -1.073 3.551 -0.884 -0.383 1.267 -0.826 -0.358 1.184 11 H 1 -0.0339 0.9954 -0.0899 0.8556 -0.0176 -0.5174 0.5166 0.0945 0.851 -0.035 -0.0032 0.0382 -18.69 -1.703 20.393 -6.669 -0.608 7.277 -6.234 -0.568 6.802 12 H 1 0.0688 -0.6604 0.7477 0.9567 0.2562 0.1382 -0.2828 0.7059 0.6494 -0.0045 -0.0021 0.0066 -2.386 -1.122 3.508 -0.851 -0.4 1.252 -0.796 -0.374 1.17 13 H 1 0.0606 -0.1016 0.993 0.9791 0.1995 -0.0394 -0.1941 0.9746 0.1116 -0.0058 -0.0022 0.008 -3.068 -1.191 4.259 -1.095 -0.425 1.52 -1.023 -0.397 1.421 14 H 1 -0.0622 -0.0847 0.9945 0.9051 0.4151 0.0919 -0.4206 0.9058 0.0508 -0.0064 4.0E-4 0.006 -3.397 0.204 3.193 -1.212 0.073 1.139 -1.133 0.068 1.065 15 H 1 0.0875 0.9375 -0.3369 0.8661 0.0955 0.4907 -0.4922 0.3347 0.8036 -0.0061 7.0E-4 0.0054 -3.278 0.396 2.882 -1.17 0.141 1.028 -1.093 0.132 0.961 16 H 1 -0.2229 0.0067 0.9748 -0.0201 0.9997 -0.0115 0.9746 0.0221 0.2227 -0.3807 -0.3786 0.7593 -51.086 -50.807 101.893 -18.229 -18.129 36.358 -17.04 -16.947 33.988 17 C 13 -0.1853 0.5297 0.8277 0.8981 -0.2506 0.3615 0.3989 0.8103 -0.4293 -0.0504 -0.0069 0.0573 -26.879 -3.705 30.584 -9.591 -1.322 10.913 -8.966 -1.236 10.202 18 H 1 -0.0139 0.9993 -0.0359 0.9983 0.0119 -0.0566 0.0561 0.0366 0.9978 -0.0508 -0.0056 0.0564 -27.121 -2.992 30.114 -9.678 -1.068 10.745 -9.047 -0.998 10.045 19 H 1 1.01533257e-01 2.80766998e-03 7.12883037e-02 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 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 1 1 1 0.004019273 0.000927090 0.010683916 -0.003556992 -0.003864874 0.005891923 -0.002317656 -0.003548115 -0.006327317 0.009170880 -0.002824013 -0.008643014 0.002060223 0.003549606 -0.005373758 -0.005264533 0.005144870 0.004479631 -0.007301461 0.000243980 -0.004691837 0.006487300 -0.000105066 -0.001383976 -0.002306115 0.005100079 -0.003478113 -0.002249766 0.006052864 0.002329093 0.005009468 -0.001414743 0.003916573 -0.007320862 0.001954886 0.001313915 0.003608854 -0.001124521 0.005194032 -0.005167181 -0.003954430 0.000721590 -0.001798169 -0.005481383 -0.003741235 0.006658797 -0.000493607 0.000317203 -0.003000301 0.000906266 0.004813464 -0.003675446 -0.006203110 -0.003400487 0.007860077 -0.001653753 0.001385785 -0.000916393 0.006787973 -0.004007389 0.010683916 0.004567600 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.7879 0.7876 0.7873 0.7874 0.7874 0.7875 0.7875 open 1 1 1 -274.120855832437 -274.120899678388 -0.000043845951 -274.120902236279 -0.000002557891 -274.120902298458 -0.000000062179 -274.120902301301 -0.000000002843 -274.120902302087 -0.000000000786 -274.120902302209 -0.000000000122 -274.120902302316 -0.000000000107 -274.120902302361 -0.000000000045 -274.120902302364 -0.000000000003 -274.120902302365 -0.000000000002 -274.120902302 11 0.7875 2.706417775955e+02 -1.266963215852e+03 4.049836293569e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422392 LenY= 2147393051 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. 0.7875 (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 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 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.01696 0.09102 -0.03215 0.22074 -0.03216 0.09102 0.02430 -0.00105 -0.00066 0.00032 0.00343 -0.00506 0.00343 0.00032 -0.00066 -0.00105 0.31587 -0.00786 -0.00581 -0.00786 19.07117 102.32815 -36.14802 248.14955 -36.15039 102.31943 108.60835 -4.69283 -2.93076 1.43500 15.32601 -22.60918 15.32590 1.43496 -2.93093 -4.69345 355.09526 -35.12524 -25.95347 -35.12527 6.80507 36.51323 -12.89851 88.54593 -12.89936 36.51012 38.75416 -1.67452 -1.04577 0.51204 5.46870 -8.06752 5.46866 0.51203 -1.04583 -1.67474 126.70682 -12.53356 -9.26085 -12.53357 6.36146 34.13300 -12.05768 82.77378 -12.05847 34.13009 36.22785 -1.56536 -0.97760 0.47866 5.11221 -7.54161 5.11217 0.47865 -0.97765 -1.56557 118.44703 -11.71652 -8.65715 -11.71653 1 2 3 4 5 6 7 8 9 10 11 12 13 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0.9942 -0.0473 -0.0061 0.0534 -25.244 -3.235 28.479 -9.008 -1.154 10.162 -8.42 -1.079 9.5 19 H 1 PT4615.900S Tue Apr 23 17:17:04 2024 -10.30949 -10.29950 -10.29435 -10.29429 -10.29070 -10.28815 -10.28810 -0.95404 -0.84177 -0.80004 -0.74210 -0.69716 -0.68909 -0.59381 -0.58795 -0.53709 -0.53515 -0.49708 -0.48942 -0.47950 -0.46293 -0.43948 -0.43131 -0.42011 -0.39068 -0.37641 -0.33779 -0.23731 0.12267 0.14653 0.15234 0.17164 0.17778 0.19255 0.19352 0.20629 0.21561 0.23094 0.24351 0.24426 0.26967 0.28728 0.28823 0.29781 0.31619 0.33764 0.41421 0.43495 0.44129 0.49994 0.51889 0.52071 0.55364 0.56906 0.58403 0.58883 0.61949 0.64524 0.66361 0.66890 0.67238 0.70664 0.71771 0.72296 0.73534 0.74317 0.74893 0.76378 0.76970 0.77651 0.77707 0.78543 0.78827 0.80353 0.80677 0.81134 0.82555 0.83638 0.86421 0.87662 0.93662 1.00130 1.02022 1.07441 1.13884 1.19265 1.22082 1.24670 1.28283 1.32872 1.34327 1.34812 1.38737 1.43435 1.43816 1.58140 1.59275 1.60151 1.65620 1.70957 1.74860 1.74907 1.76078 1.78094 1.81420 1.83074 1.83302 1.84836 1.86488 1.87627 1.88550 1.89063 1.91206 1.91800 1.92690 1.93521 1.96725 1.98445 1.99543 2.01194 2.05599 2.06506 2.09032 2.12304 2.12826 2.13949 2.15445 2.20236 2.20492 2.21160 2.27504 2.30647 2.31885 2.33498 2.33797 2.37559 2.40889 2.43905 2.46222 2.51250 2.52386 2.52456 2.58707 2.62313 2.64115 2.68448 2.79786 2.81833 2.82491 2.86202 2.90673 2.92392 2.95800 2.97208 2.97833 2.98914 3.00924 3.01138 3.03798 3.04627 3.12509 3.17650 3.29730 -10.31179 -10.29315 -10.29310 -10.29240 -10.28873 -10.28868 -10.28127 -0.94794 -0.84018 -0.78975 -0.72039 -0.69067 -0.68803 -0.58827 -0.58435 -0.53473 -0.52738 -0.49478 -0.48463 -0.47175 -0.45673 -0.43304 -0.42965 -0.41860 -0.38714 -0.37369 -0.30103 0.01500 0.12511 0.14807 0.16146 0.17231 0.19244 0.19515 0.19776 0.20982 0.21680 0.23525 0.24730 0.24828 0.27126 0.28848 0.29220 0.30003 0.31766 0.34073 0.41764 0.43707 0.44242 0.50089 0.52066 0.53041 0.56132 0.58503 0.58778 0.59873 0.62315 0.64851 0.66381 0.67027 0.68120 0.71346 0.71805 0.72700 0.73823 0.74624 0.75498 0.76902 0.77077 0.77829 0.77989 0.79043 0.79285 0.80499 0.81176 0.81384 0.83268 0.83910 0.86706 0.88119 0.94118 1.00224 1.02233 1.08430 1.14126 1.19435 1.22472 1.25175 1.29056 1.33189 1.35544 1.35731 1.38914 1.43495 1.43988 1.58297 1.59534 1.60077 1.66361 1.71491 1.74969 1.75072 1.76115 1.78926 1.81611 1.83308 1.83435 1.84951 1.87122 1.87697 1.88960 1.89216 1.91437 1.91923 1.92938 1.93808 1.97317 1.99103 1.99574 2.01403 2.05736 2.06982 2.09396 2.12648 2.14090 2.15299 2.16858 2.21031 2.21294 2.21457 2.28113 2.30879 2.32354 2.33744 2.34201 2.38038 2.41217 2.44078 2.46423 2.52417 2.53870 2.54051 2.58982 2.62408 2.64285 2.68652 2.79974 2.82032 2.82717 2.87573 2.91257 2.92481 2.96142 2.97498 2.97946 2.99243 3.02311 3.02317 3.04179 3.04858 3.12717 3.17763 3.29990 2-A. 1.19005174e-01 1.64100184e-06 7.99891298e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3025 0.0000 0.2033 0.3645 -48.6005 -45.3881 -44.8107 0.0001 -0.1914 0.0000 -2.3340 0.8783 1.4557 0.0001 -0.1914 0.0000 6.6811 0.0002 -0.1442 -0.7096 -0.0001 1.1984 0.2081 -0.0001 3.3751 -0.0000 -674.5672 -378.5738 -127.1101 0.0009 -3.1597 0.0002 0.0001 1.4084 -0.0001 -166.2274 -122.3033 -85.9915 -0.0001 -0.2144 0.0002 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -274.1209023 0.787499 0. 0.750263 2.904E-9 3.879E-6 0.8195083,0.6342627,-1.4537711,0.0183836,0.8126056,-0.2653582 C01 [X(C7H13)] -0.1063289 0.0240536 0.0931455 -0.000012503 0.000009753 0.000015563 0.000003108 0.000000141 0.000001842 0.000001810 0.000002517 -0.000004795 0.000000624 -0.000007431 -0.000008135 0.000004231 0.000000052 -0.000002490 -0.000003875 -0.000003875 0.000005076 0.000003355 -0.000000807 0.000000831 0.000001420 -0.000000508 -0.000001105 -0.000001608 0.000001346 0.000000964 -0.000000587 0.000000474 -0.000000228 0.000002436 -0.000001354 -0.000000871 -0.000000326 0.000000380 0.000000154 0.000002080 0.000000628 0.000000614 -0.000000270 -0.000001297 -0.000001294 -0.000001696 -0.000000417 -0.000000061 0.000001462 0.000000317 0.000001588 0.000003246 -0.000000731 -0.000009844 -0.000001310 0.000000037 0.000000474 -0.000000466 0.000000445 0.000001717 -0.000001130 0.000000330 -0.000000001 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:6.7415,.178,-1.2819;7.6063,1.3908,-.8849;7.0788,1.5497,.5522;6.1031,.3899,.4314;6.6309,-1.0101,.7019;7.1526,-1.2027,-.7332;5.8402,.3001,-1.889;8.6841,1.1755,-.9646;7.3978,2.2606,-1.5243;6.577,2.5124,.7251;7.8348,1.42,1.3449;5.0383,.5866,.6082;7.4017,-1.0551,1.4897;5.8365,-1.72,.9726;6.6494,-2.0171,-1.2741;8.2379,-1.3753,-.8154;7.5989,-.0831,-3.1814;7.083,-.9521,-3.6031;8.6581,-.2557,-2.9628;7.3994,.8556,-3.7088; Gaussian 16 GINC-N7409 HUILINGS Title Card Required ES64L-G16RevA.03 54 C1[X(C7H13)] 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 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:6.7415,.178,-1.2819;7.6063,1.3908,-.8849;7.0788,1.5497,.5522;6.1031,.3899,.4314;6.6309,-1.0101,.7019;7.1526,-1.2027,-.7332;5.8402,.3001,-1.889;8.6841,1.1755,-.9646;7.3978,2.2606,-1.5243;6.577,2.5124,.7251;7.8348,1.42,1.3449;5.0383,.5866,.6082;7.4017,-1.0551,1.4897;5.8365,-1.72,.9726;6.6494,-2.0171,-1.2741;8.2379,-1.3753,-.8154;7.5989,-.0831,-3.1814;7.083,-.9521,-3.6031;8.6581,-.2557,-2.9628;7.3994,.8556,-3.7088; 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 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 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 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 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/2940557.1.pod_smp.q/Gau-73943.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 17 17 17 2 6 7 17 3 8 9 4 10 11 5 12 6 13 14 15 16 17 18 19 20 1.5416 1.5416 1.0935 2.1004 1.5391 1.102 1.0995 1.5204 1.0993 1.1031 1.5204 1.0971 1.5391 1.1031 1.0993 1.0995 1.102 2.2159 1.095 1.0952 1.095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 6 6 1 1 1 3 3 8 2 2 2 4 4 10 3 3 5 4 4 4 6 6 13 1 1 1 5 5 15 1 1 1 7 7 7 18 18 19 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 6 7 17 7 17 3 8 9 8 9 9 4 10 11 10 11 11 5 12 12 6 13 14 13 14 14 5 15 16 15 16 16 18 19 20 18 19 20 19 20 20 117.6035 121.1626 95.8355 121.163 95.8353 97.4335 112.111 111.4828 115.0212 113.3445 107.3392 93.8417 113.1868 115.0817 112.8076 114.033 107.6239 117.7403 118.248 118.2474 93.8425 114.0333 112.8065 115.0811 113.1872 107.624 97.4326 111.4836 112.1108 113.3441 115.0225 107.3388 104.7511 103.5223 104.7503 89.3118 132.7162 89.3145 114.0427 114.1439 114.0429 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 7 7 7 17 17 17 2 2 2 7 7 7 17 17 17 2 2 2 6 6 6 1 1 1 8 8 8 9 9 9 2 2 10 10 11 11 3 3 3 12 12 12 4 4 4 13 13 13 14 14 14 1 1 1 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 8 9 3 8 9 3 8 9 5 15 16 5 15 16 5 15 16 18 19 20 18 19 20 4 10 11 4 10 11 4 10 11 5 12 5 12 5 12 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 -76.2825 44.6085 164.9797 100.6906 -138.4184 -18.0472 -175.9985 -55.1075 65.2637 76.2853 -164.9776 -44.6066 -100.6878 18.0493 138.4203 176.0014 -65.2616 55.1095 179.0802 59.3025 -60.4751 60.4839 -59.2938 -179.0714 -0.7791 -117.6134 118.0439 -119.4518 123.7139 -0.6288 116.5154 -0.3188 -124.6616 84.86 -122.3184 -157.9897 -5.1681 -34.8187 118.0029 -84.8572 34.8214 157.9919 122.321 -118.0004 5.1702 0.7748 -116.52 119.4472 -118.0489 124.6563 0.6235 117.6085 0.3137 -123.7192 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.15113 0.00005 0.00214 0.00361 0.01067 0.01532 0.01918 0.02185 0.02631 0.03031 0.03261 0.03278 0.03946 0.03954 0.04507 0.04542 0.04884 0.05501 0.05622 0.05874 0.05989 0.06252 0.06345 0.06599 0.06969 0.07293 0.07531 0.08198 0.08889 0.09613 0.10939 0.11072 0.12478 0.19202 0.22441 0.23260 0.25769 0.27014 0.28059 0.30271 0.31682 0.32771 0.33352 0.33531 0.33711 0.33910 0.34255 0.34263 0.34410 0.34476 0.35021 0.35722 0.36057 0.36062 R4 D10 D1 D34 D40 1 0.52689 0.21108 -0.21108 0.19931 -0.19930 R18 D12 D2 D6 D14 Angle between quadratic step and forces= 86.97 degrees. 1 2 0.00003948 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 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 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 2.91314 2.91312 2.06647 3.96921 2.90853 2.08242 2.07780 2.87319 2.07737 2.08446 2.87321 2.07329 2.90853 2.08446 2.07737 2.07780 2.08242 4.18751 2.06930 2.06971 2.06930 2.05257 2.11469 1.67264 2.11469 1.67264 1.70053 1.95671 1.94574 2.00750 1.97824 1.87342 1.63785 1.97548 2.00856 1.96886 1.99025 1.87839 2.05496 2.06382 2.06381 1.63786 1.99026 1.96885 2.00854 1.97549 1.87839 1.70052 1.94576 1.95670 1.97823 2.00752 1.87341 1.82825 1.80680 1.82824 1.55878 2.31633 1.55883 1.99042 1.99219 1.99042 -1.33138 0.77856 2.87944 1.75738 -2.41586 -0.31498 -3.07175 -0.96181 1.13907 1.33143 -2.87940 -0.77853 -1.75733 0.31502 2.41589 3.07180 -1.13903 0.96184 3.12554 1.03502 -1.05549 1.05564 -1.03487 -3.12538 -0.01360 -2.05274 2.06025 -2.08483 2.15922 -0.01097 2.03358 -0.00556 -2.17575 1.48109 -2.13486 -2.75744 -0.09020 -0.60770 2.05954 -1.48104 0.60775 2.75748 2.13490 -2.05950 0.09024 0.01352 -2.03366 2.08475 -2.06034 2.17566 0.01088 2.05265 0.00547 -2.15931 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 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 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0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00002 0.00004 -0.00004 -0.00000 0.00001 -0.00000 0.00000 0.00003 0.00004 0.00005 -0.00003 -0.00002 -0.00001 0.00001 0.00003 0.00004 -0.00006 -0.00007 -0.00006 -0.00000 -0.00001 0.00000 -0.00005 -0.00006 -0.00005 -0.00007 -0.00006 -0.00005 -0.00008 -0.00008 -0.00007 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00003 0.00000 0.00004 -0.00002 -0.00003 -0.00002 -0.00005 -0.00006 -0.00005 0.00005 0.00006 0.00006 0.00007 0.00008 0.00008 0.00006 0.00007 0.00007 -0.00000 0.00002 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00002 0.00004 -0.00004 -0.00000 0.00001 -0.00000 0.00000 0.00003 0.00004 0.00005 -0.00003 -0.00002 -0.00001 0.00001 0.00003 0.00004 -0.00006 -0.00007 -0.00006 -0.00000 -0.00001 0.00000 -0.00005 -0.00006 -0.00005 -0.00007 -0.00006 -0.00005 -0.00008 -0.00008 -0.00007 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00003 0.00000 0.00004 -0.00002 -0.00003 -0.00002 -0.00005 -0.00006 -0.00005 0.00005 0.00006 0.00006 0.00007 0.00008 0.00008 0.00006 0.00007 0.00007 2.91314 2.91314 2.06646 3.96917 2.90851 2.08242 2.07780 2.87320 2.07737 2.08447 2.87320 2.07329 2.90851 2.08447 2.07737 2.07780 2.08242 4.18754 2.06930 2.06971 2.06930 2.05258 2.11468 1.67265 2.11468 1.67265 1.70054 1.95671 1.94573 2.00751 1.97822 1.87343 1.63786 1.97548 2.00853 1.96886 1.99024 1.87841 2.05495 2.06382 2.06382 1.63786 1.99024 1.96886 2.00854 1.97548 1.87841 1.70054 1.94574 1.95671 1.97822 2.00751 1.87343 1.82826 1.80676 1.82826 1.55882 2.31629 1.55883 1.99043 1.99219 1.99043 -1.33135 0.77861 2.87949 1.75735 -2.41588 -0.31499 -3.07174 -0.96178 1.13910 1.33137 -2.87947 -0.77859 -1.75734 0.31501 2.41589 3.07175 -1.13908 0.96180 3.12547 1.03496 -1.05554 1.05556 -1.03495 -3.12546 -0.01359 -2.05274 2.06026 -2.08483 2.15921 -0.01098 2.03357 -0.00557 -2.17577 1.48107 -2.13484 -2.75744 -0.09017 -0.60770 2.05958 -1.48106 0.60771 2.75746 2.13486 -2.05956 0.09019 0.01357 -2.03360 2.08481 -2.06028 2.17574 0.01096 2.05272 0.00555 -2.15923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000197 0.000039 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.050923e-10 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 17 17 17 2 6 7 17 3 8 9 4 10 11 5 12 6 13 14 15 16 17 18 19 20 1.5416 1.5416 1.0935 2.1004 1.5391 1.102 1.0995 1.5204 1.0993 1.1031 1.5204 1.0971 1.5391 1.1031 1.0993 1.0995 1.102 2.2159 1.095 1.0952 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 1 1 1 3 3 8 2 2 2 4 4 10 3 3 5 4 4 4 6 6 13 1 1 1 5 5 15 1 1 1 7 7 7 18 18 19 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 6 7 17 7 17 3 8 9 8 9 9 4 10 11 10 11 11 5 12 12 6 13 14 13 14 14 5 15 16 15 16 16 18 19 20 18 19 20 19 20 20 117.6035 121.1626 95.8355 121.163 95.8353 97.4335 112.111 111.4828 115.0212 113.3445 107.3392 93.8417 113.1868 115.0817 112.8076 114.033 107.6239 117.7403 118.248 118.2474 93.8425 114.0333 112.8065 115.0811 113.1872 107.624 97.4326 111.4836 112.1108 113.3441 115.0225 107.3388 104.7511 103.5223 104.7503 89.3118 132.7162 89.3145 114.0427 114.1439 114.0429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 17 17 17 2 2 2 7 7 7 17 17 17 2 2 2 6 6 6 1 1 1 8 8 8 9 9 9 2 2 10 10 11 11 3 3 3 12 12 12 4 4 4 13 13 13 14 14 1 1 1 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 8 9 3 8 9 3 8 9 5 15 16 5 15 16 5 15 16 18 19 20 18 19 20 4 10 11 4 10 11 4 10 11 5 12 5 12 5 12 6 13 14 6 13 14 1 15 16 1 15 16 1 15 -76.2825 44.6085 164.9797 100.6906 -138.4184 -18.0472 -175.9985 -55.1075 65.2637 76.2853 -164.9776 -44.6066 -100.6878 18.0493 138.4203 176.0014 -65.2616 55.1095 179.0802 59.3025 -60.4751 60.4839 -59.2938 -179.0714 -0.7791 -117.6134 118.0439 -119.4518 123.7139 -0.6288 116.5154 -0.3188 -124.6616 84.86 -122.3184 -157.9897 -5.1681 -34.8187 118.0029 -84.8572 34.8214 157.9919 122.321 -118.0004 5.1702 0.7748 -116.52 119.4472 -118.0489 124.6563 0.6235 117.6085 0.3137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 170 A 163 A 163 266 170 28 27 317.2305322382 20 20 20 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 -0.0136256410 0.000000 1.541570 0.000000 2.315010 1.539126 0.000000 1.840587 2.234767 1.520428 0.000000 2.314988 3.038690 2.602974 1.520437 0.000000 1.541558 2.637246 3.038676 2.234792 1.539129 0.000000 1.093527 2.305836 3.009138 2.336946 3.009096 2.305830 0.000000 2.206719 1.101969 2.240081 3.037735 3.430731 2.838129 3.115871 0.000000 2.197014 1.099522 2.217891 3.000079 4.030087 3.560986 2.530310 1.773553 0.000000 3.082958 2.215786 1.099296 2.194526 3.522979 4.032392 3.502941 3.013694 2.407654 0.000000 3.104488 2.241652 1.103051 2.212344 2.787141 3.415041 3.961115 2.472828 3.021550 1.777480 0.000000 2.576828 3.077493 2.257083 1.097140 2.257084 3.077532 2.638337 4.014067 3.594022 2.467879 3.009656 0.000000 3.104500 3.415112 2.787163 2.212356 1.103050 2.241647 3.961103 3.555823 4.480874 3.740592 2.516926 3.009648 0.000000 3.082902 4.032380 3.522974 2.194522 1.099296 2.215793 3.502843 4.499589 4.951558 4.303891 3.740587 2.467861 1.777480 0.000000 2.197013 3.560991 4.030098 3.000135 2.217888 1.099522 2.530322 3.798471 4.349876 4.951611 4.480818 3.594111 3.021517 2.407656 0.000000 2.206705 2.838110 3.430668 3.037733 2.240099 1.101969 3.115869 2.593838 3.798464 4.499540 3.555692 4.014080 2.472842 3.013738 1.773547 0.000000 2.100415 2.728845 4.108160 3.938770 4.108149 2.728835 2.215933 2.770617 2.877475 4.800245 4.775229 4.622377 4.775256 4.800199 2.877447 2.770622 0.000000 2.604242 3.626545 4.850376 4.363351 4.329127 2.881689 2.459907 3.748620 3.839592 5.567126 5.538510 4.927837 5.103803 4.804279 2.597426 3.047025 1.095024 0.000000 2.585942 2.852163 4.255492 4.297162 4.255453 2.852081 3.066379 2.458018 3.160670 5.059071 4.694893 5.154064 4.694901 5.058994 3.160524 2.457938 1.095241 1.837356 0.000000 2.604230 2.881610 4.329082 4.363324 4.850346 3.626525 2.459954 3.046884 2.597362 4.804278 5.103717 4.927827 5.538502 5.567076 3.839602 3.748578 1.095024 1.838226 1.837357 0.000000 C7H13(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 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.4968,0,.4252;-.2122,1.3186,-.3209;1.3202,1.3015,-.1781;1.3347,0,.6078;1.3201,-1.3015,-.1781;-.2122,-1.3186,-.3209;-.8399,0,1.4635;-.584,1.297,-1.358;-.6869,2.1749,.1795;1.7107,2.1519,.3986;1.8779,1.2584,-1.1288;1.7947,0,1.6038;1.8779,-1.2585,-1.1288;1.7106,-2.1519,.3987;-.6869,-2.1749,.1794;-.584,-1.2969,-1.3581;-2.5681,0,.0765;-2.9303,-.9191,.5488;-2.6438,-.0001,-1.0161;-2.9303,.9192,.5487; 3.8139757 2.3813248 1.6913969 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= 170 170 170 170 170 MxSgAt= 20 MxSgA2= 20. 1 open 1 1 1 -274.120902302363 -274.120902302 1 0.7875 2.706417776404e+02 -1.266963215889e+03 4.049836293489e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422392 LenY= 2147393051 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. 0.7875 Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111 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. 5912 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=365292860. 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= 13366 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.18D-14 1.59D-09 XBig12= 1.08D+02 5.96D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.18D-14 1.59D-09 XBig12= 1.06D+01 5.06D-01. 60 vectors produced by pass 2 Test12= 1.18D-14 1.59D-09 XBig12= 3.52D-01 1.18D-01. 60 vectors produced by pass 3 Test12= 1.18D-14 1.59D-09 XBig12= 6.82D-03 1.79D-02. 60 vectors produced by pass 4 Test12= 1.18D-14 1.59D-09 XBig12= 6.66D-05 1.33D-03. 60 vectors produced by pass 5 Test12= 1.18D-14 1.59D-09 XBig12= 5.78D-07 1.18D-04. 60 vectors produced by pass 6 Test12= 1.18D-14 1.59D-09 XBig12= 5.52D-09 9.46D-06. 26 vectors produced by pass 7 Test12= 1.18D-14 1.59D-09 XBig12= 3.80D-11 7.56D-07. 4 vectors produced by pass 8 Test12= 1.18D-14 1.59D-09 XBig12= 2.35D-13 4.80D-08. 1 vectors produced by pass 9 Test12= 1.18D-14 1.59D-09 XBig12= 1.60D-15 5.46D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 451 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.563 0.000 73.646 2.356 -0.000 65.329 109.429 0.000 75.624 4.257 -0.000 76.033 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.01696 0.09102 -0.03215 0.22074 -0.03216 0.09102 0.02430 -0.00105 -0.00066 0.00032 0.00343 -0.00506 0.00343 0.00032 -0.00066 -0.00105 0.31587 -0.00786 -0.00581 -0.00786 19.07117 102.32821 -36.14803 248.14956 -36.15038 102.31939 108.60835 -4.69285 -2.93078 1.43500 15.32602 -22.60918 15.32589 1.43496 -2.93091 -4.69345 355.09523 -35.12523 -25.95347 -35.12526 6.80507 36.51325 -12.89851 88.54593 -12.89936 36.51010 38.75416 -1.67453 -1.04577 0.51204 5.46870 -8.06752 5.46866 0.51203 -1.04582 -1.67474 126.70681 -12.53356 -9.26084 -12.53357 6.36146 34.13302 -12.05768 82.77378 -12.05847 34.13007 36.22785 -1.56537 -0.97760 0.47866 5.11221 -7.54161 5.11217 0.47865 -0.97765 -1.56557 118.44702 -11.71652 -8.65714 -11.71653 1 2 3 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