Gaussian 16 GINC-MAGINET226 SOLE Title CardRequired ES64L-G16RevA.03 17-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 RB3LYP Gen FOpt #p opt freq b3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solvent=n,n-DiMethylFormamide,pcm) nosymm pop=(Orbitals=20) 453.8106999999999 0 1 AuxInfo=1/0/N:3,8,4,9,2,7,5,10,1,6,20,19;22,25;23,26;24,27;28;21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1;3*1.1,2.1;;/rA:28nC3C3C3C3C3C3C3C3C3C3HHHHHHHHNNReC2C2C2O1O1O1Cl0/rB:s1;s2;s3;s4;s1;s6;s7;s8;s9;s2;s3;s4;s5;s7;s8;s9;s10;s6s10;s1s5;s19s20;s21;s21;s21;s22;s23;s24;;/rC:-2.2945,.25,.0295;-.8632,.3673,-.0442;-.2435,1.5852,-.0306;-1.0519,2.777,.0681;-2.4133,2.6343,.1498;-3.014,-.9418,.0248;-2.4504,-2.2625,-.0524;-3.2389,-3.3785,-.0514;-4.6711,-3.2193,.0367;-5.1798,-1.9491,.1242;-.2691,-.5463,-.1134;.8452,1.6562,-.0905;-.6056,3.7722,.0771;-3.0552,3.5145,.233;-1.3646,-2.3618,-.1131;-2.7938,-4.3744,-.1123;-5.3435,-4.078,.0357;-6.2581,-1.7922,.2027;-4.4317,-.8033,.1208;-3.0781,1.4388,.1318;-5.1729,1.1717,.3063;-5.3078,1.2646,2.1628;-7.0274,.6952,.1507;-5.6215,3.0318,.1401;-5.3739,1.3136,3.337;-8.1504,.3709,.05;-5.8629,4.1746,.0303;-5.201,1.1842,-2.6605;/R:/0/N:3,8,4,9,2,7,5,10,22,23,24,1,6,20,19,25,26,27,21;28/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13)(14,15)(16,17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.3,13.3,16.1,17.1,18.1,19.5; g16 /home/programes/qq/gaussian/g16.A03/g16/l1.exe "/home/qq/sole/POM/photo-CO2-Rebpy_boost/Gau-2375050.inp" -scrdir="/home/qq/sole/POM/photo-CO2-Rebpy_boost/" mem=20GB chk=re-bpy-co3-cl.chk #p opt freq b3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solv 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=148,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=148/2 6/7=2,8=2,9=2,10=2,28=1,96=20/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=148,74=-5,82=7,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=148/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1,96=20/1 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 22 23 24 25 26 27 28 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14 14 187 12 12 12 16 16 16 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 186.9560000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 34.9688527 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 2 2 5 0 0 0 0 0 0 3 -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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/programes/qq/gaussian/g16.A03/g16/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 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 19 20 21 21 21 21 22 23 24 2 6 20 3 11 4 12 5 13 14 20 7 19 8 15 9 16 10 17 18 19 21 21 22 23 24 28 25 26 27 1.438 1.3921 1.4275 1.3665 1.092 1.4435 1.0926 1.3713 1.0907 1.0925 1.368 1.438 1.4277 1.3665 1.092 1.4436 1.0926 1.3711 1.0907 1.0925 1.3683 2.1176 2.1189 1.8637 1.9211 1.9207 2.9669 1.1771 1.1731 1.1731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 6 1 1 3 2 2 4 3 3 5 4 4 14 1 1 7 6 6 8 7 7 9 8 8 10 9 9 18 6 6 10 1 1 5 19 19 19 19 20 20 20 22 22 23 23 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 19 19 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 6 20 20 3 11 11 4 12 12 5 13 13 14 20 20 7 19 19 8 15 15 9 16 16 10 17 17 18 19 19 10 21 21 5 21 21 20 22 23 28 22 24 28 23 24 24 28 28 125.7346 118.824 115.4379 121.5724 118.4566 119.971 118.8501 120.6165 120.5332 118.3051 121.6485 120.0463 120.2681 124.9321 114.7994 125.7265 115.4615 118.8084 121.5903 118.44 119.9698 118.8494 120.6166 120.5335 118.299 121.655 120.046 120.253 124.9409 114.806 117.5059 116.3544 126.1103 117.5116 116.331 126.1248 76.3708 99.1527 95.7109 85.3945 98.4691 95.8329 85.7834 91.3289 91.2038 90.4428 84.8901 84.6722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 19 20 22 21 21 21 19 20 22 21 21 21 21 21 21 22 23 24 21 21 21 22 23 24 24 23 28 25 26 27 24 23 28 25 26 27 20 19 19 13 9 4 20 19 19 13 9 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.2037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.0816 184.5472 179.4264 178.2922 178.3645 170.4711 188.8473 176.6606 180.9493 180.1977 179.6517 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 6 6 20 20 2 2 20 20 2 2 6 6 1 1 11 11 2 2 12 12 3 3 13 13 4 4 14 14 1 1 19 19 1 1 7 7 6 6 15 15 7 7 16 16 8 8 17 17 9 9 18 18 6 6 6 6 10 10 10 10 1 1 1 1 5 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 2 2 2 2 6 6 6 6 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 20 20 20 20 7 7 7 7 19 19 19 19 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 3 11 3 11 7 19 7 19 5 21 5 21 4 12 4 12 5 13 5 13 14 20 14 20 1 21 1 21 8 15 8 15 10 21 10 21 9 16 9 16 10 17 10 17 18 19 18 19 6 21 6 21 20 22 23 28 20 22 23 28 19 22 24 28 19 22 24 28 -179.8755 0.1852 -0.5975 179.4632 0.1057 179.3958 -179.1938 0.0963 0.1956 -177.8539 179.5466 1.4971 0.361 -179.8126 -179.7006 0.1259 0.2633 -179.6494 -179.5633 0.524 179.5514 -0.6979 -0.5344 179.2163 0.4574 178.2931 -179.7798 -1.9441 -179.9626 0.0207 0.7689 -179.2478 -179.7977 -1.6482 -0.4554 177.694 -0.3384 179.9069 179.6786 -0.0762 -0.3868 179.6566 179.3681 -0.5884 -179.3744 0.7242 0.5828 -179.3185 -0.2904 -178.2377 179.8035 1.8561 1.8325 -94.7384 172.9852 88.601 179.8008 83.2298 -9.0465 -93.4308 -1.7809 95.6526 -172.2521 -88.0559 -179.6391 -82.2056 9.8898 94.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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. Berny optimization. local minimum Step number 14 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00397 0.00905 0.01074 0.01489 0.01633 0.01744 0.01837 0.01849 0.01930 0.01992 0.02020 0.02051 0.02130 0.02160 0.02234 0.02250 0.02300 0.02321 0.02776 0.04254 0.04666 0.04692 0.05014 0.06539 0.07687 0.08932 0.10538 0.11934 0.12318 0.13058 0.13935 0.15335 0.15631 0.15998 0.15999 0.16000 0.16000 0.16000 0.16006 0.16059 0.17083 0.21552 0.22000 0.22040 0.22612 0.22913 0.23913 0.24487 0.24842 0.24940 0.24968 0.25734 0.29669 0.34506 0.34513 0.34526 0.34561 0.34584 0.34631 0.34735 0.34745 0.35927 0.35957 0.37814 0.38701 0.39153 0.40423 0.47128 0.47424 0.49413 0.50159 0.50930 0.51500 0.58168 1.13708 1.19266 1.19586 1.53006 -1.14428377e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.64429 2.80041 2.56694 2.63187 2.05530 2.63518 2.06071 2.62900 2.05886 2.05854 2.54181 2.64407 2.56683 2.63187 2.05494 2.63519 2.06073 2.62897 2.05883 2.05861 2.54190 4.33980 4.34173 3.59455 3.60643 3.60687 4.92372 2.19864 2.19515 2.19510 2.14129 2.10746 2.03441 2.08852 2.10444 2.09022 2.07802 2.09620 2.10896 2.06769 2.12469 2.09080 2.11449 2.14082 2.02787 2.14108 2.03473 2.10736 2.08879 2.10366 2.09074 2.07782 2.09630 2.10907 2.06769 2.12447 2.09103 2.11450 2.14087 2.02781 2.08382 2.04886 2.14938 2.08385 2.04850 2.14996 1.25493 1.62045 1.73210 1.44657 1.61917 1.73372 1.44759 1.58533 1.58569 1.55859 1.62212 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0.00001 0.00000 -0.00000 0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00007 0.00007 0.00001 0.00001 0.00001 -0.00021 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00000 0.00005 0.00004 0.00000 -0.00000 -0.00003 -0.00006 -0.00001 -0.00002 0.00001 -0.00002 0.00004 0.00032 -0.00004 0.00011 -0.00004 -0.00005 -0.00003 -0.00004 -0.00000 0.00002 -0.00002 0.00000 0.00007 0.00017 0.00008 0.00018 -0.00001 0.00001 -0.00000 0.00002 0.00001 0.00004 -0.00001 0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00007 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0.00003 -0.00004 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00012 -0.00009 -0.00003 -0.00001 -0.00003 -0.00001 -0.00016 -0.00010 0.00014 0.00019 0.00000 -0.00004 -0.00010 0.00009 0.00012 0.00022 0.00014 -0.00003 -0.00020 0.00005 0.00026 0.00021 0.00072 0.00005 0.00007 0.00000 0.00002 -0.00017 -0.00018 -0.00013 -0.00014 0.00006 0.00029 0.00002 0.00024 -0.00004 -0.00004 -0.00005 -0.00006 0.00001 0.00000 0.00001 0.00000 0.00007 0.00006 0.00008 0.00007 -0.00010 -0.00034 -0.00011 -0.00035 -0.00006 -0.00009 -0.00005 -0.00008 0.00002 -0.00004 0.00001 -0.00005 0.00002 0.00003 0.00005 0.00006 0.00004 0.00002 0.00003 0.00002 -0.00008 -0.00008 -0.00006 -0.00006 0.00006 0.00012 0.00005 0.00012 0.00012 0.00017 0.00031 0.00012 0.00006 0.00011 0.00025 0.00006 -0.00019 -0.00006 -0.00017 -0.00017 0.00004 0.00017 0.00007 0.00007 2.64429 2.80049 2.56691 2.63189 2.05529 2.63513 2.06071 2.62901 2.05886 2.05854 2.54179 2.64407 2.56680 2.63189 2.05493 2.63515 2.06073 2.62898 2.05883 2.05862 2.54189 4.33990 4.34192 3.59456 3.60639 3.60684 4.92353 2.19864 2.19514 2.19509 2.14129 2.10744 2.03442 2.08853 2.10447 2.09019 2.07802 2.09619 2.10897 2.06768 2.12471 2.09080 2.11448 2.14082 2.02788 2.14107 2.03474 2.10735 2.08880 2.10368 2.09070 2.07781 2.09629 2.10908 2.06769 2.12448 2.09102 2.11448 2.14088 2.02782 2.08382 2.04887 2.14937 2.08387 2.04849 2.14996 1.25492 1.62057 1.73202 1.44654 1.61916 1.73369 1.44758 1.58517 1.58559 1.55873 1.62231 1.62157 2.98860 2.98694 3.06711 3.13724 3.10761 3.10811 3.08203 3.19893 3.19655 3.14940 3.14839 3.13488 -3.13271 0.00906 0.00116 -3.14026 -0.00513 3.12979 -3.13931 -0.00438 -0.00440 3.09389 3.12992 -0.05497 0.00274 -3.14062 -3.13903 0.00080 -0.00336 3.13936 3.14002 -0.00045 -3.13945 0.00012 0.00104 3.14061 0.00380 -3.09185 -3.13973 0.04781 3.13299 -0.00900 -0.00167 3.13954 -3.12924 0.06162 0.00582 -3.08651 -0.00323 3.14012 3.13875 -0.00109 0.00393 -3.13897 -3.13944 0.00085 3.13940 0.00024 -0.00092 -3.14008 -0.00515 3.08419 3.13876 -0.05508 -0.06563 -1.67108 3.01862 1.41556 3.12723 1.52179 -0.07170 -1.67476 0.06319 1.67059 -3.01884 -1.41657 -3.12347 -1.51608 0.07768 1.67995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000014 0.001120 0.000220 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.620145e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 19 20 21 21 21 21 22 23 24 2 6 20 3 11 4 12 5 13 14 20 7 19 8 15 9 16 10 17 18 19 21 21 22 23 24 28 25 26 27 1.3993 1.4819 1.3584 1.3927 1.0876 1.3945 1.0905 1.3912 1.0895 1.0893 1.3451 1.3992 1.3583 1.3927 1.0874 1.3945 1.0905 1.3912 1.0895 1.0894 1.3451 2.2965 2.2975 1.9022 1.9084 1.9087 2.6055 1.1635 1.1616 1.1616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 1 1 3 2 2 4 3 3 5 4 4 14 1 1 7 6 6 8 7 7 9 8 8 10 9 9 18 6 6 10 1 1 5 19 19 19 19 20 20 20 22 22 23 23 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 19 19 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 6 20 20 3 11 11 4 12 12 5 13 13 14 20 20 7 19 19 8 15 15 9 16 16 10 17 17 18 19 19 10 21 21 5 21 21 20 22 23 28 22 24 28 23 24 24 28 28 122.6871 120.7484 116.5631 119.6635 120.5754 119.7611 119.0616 120.1036 120.8347 118.4698 121.736 119.7942 121.1515 122.6599 116.1885 122.6747 116.5812 120.7431 119.6789 120.5306 119.7905 119.0502 120.1091 120.8406 118.4698 121.7231 119.8071 121.1521 122.6628 116.185 119.3942 117.3907 123.1507 119.396 117.3704 123.1834 71.9022 92.845 99.2422 82.8823 92.7718 99.3347 82.9408 90.8328 90.8531 89.3004 92.9409 92.9091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 19 20 22 21 21 21 19 20 22 21 21 21 21 21 22 23 24 21 21 21 22 23 24 23 28 25 26 27 24 23 28 25 26 20 19 19 13 9 4 20 19 19 13 9 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.2368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.1443 175.7274 179.7437 178.0405 178.0737 176.5891 183.2965 183.1457 180.4327 180.3772 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 6 6 20 20 2 2 20 20 2 2 6 6 1 1 11 11 2 2 12 12 3 3 13 13 4 4 14 14 1 1 19 19 1 1 7 7 6 6 15 15 7 7 16 16 8 8 17 17 9 9 18 18 6 6 6 6 10 10 10 10 1 1 1 1 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 2 2 2 2 6 6 6 6 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 20 20 20 20 7 7 7 7 19 19 19 19 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 3 11 3 11 7 19 7 19 5 21 5 21 4 12 4 12 5 13 5 13 14 20 14 20 1 21 1 21 8 15 8 15 10 21 10 21 9 16 9 16 10 17 10 17 18 19 18 19 6 21 6 21 20 22 23 28 20 22 23 28 19 22 24 28 19 22 24 -179.4942 0.515 0.0662 -179.9246 -0.2842 179.3342 -179.8619 -0.2434 -0.256 177.2501 179.3303 -3.1635 0.1593 -179.942 -179.8498 0.0489 -0.1927 179.8721 179.9093 -0.0258 -179.8812 0.0031 0.0552 179.9396 0.2232 -177.1305 -179.8871 2.7592 179.5103 -0.5104 -0.0927 179.8866 -179.2934 3.5327 0.333 -176.841 -0.1866 179.9138 179.8339 -0.0657 0.2228 -179.8508 -179.8783 0.0481 179.8786 0.018 -0.0492 -179.9098 -0.2983 176.7045 179.8347 -3.1625 -3.767 -95.7554 172.9364 81.0989 179.174 87.1856 -4.1226 -95.9601 3.6319 95.7212 -172.9572 -81.1537 -178.9643 -86.875 4.4466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 21 lanl2dz F 1 1.00 8.6900000000e-01 1.0000000000e+00 1 2 3 4 5 6 7 8 9 10 22 23 24 25 26 27 19 20 11 12 13 14 15 16 17 18 28 cc-pVDZ 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 75 15 G and up 1 2 2 2 2 2 1833.8143836 414.0589456 59.0349540 11.9177094 3.6531764 1.2764184 -0.14971040 -1669.25557810 -346.66611290 -96.66848920 -11.07385670 -0.57985520 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 247.0023085 631.7195767 249.2800441 84.2947315 23.0407912 4.2997111 4.0974390 3.14971040 45.29699690 1116.42795850 793.64190650 318.20991930 586.31050250 -475.69041640 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 193.6897726 56.9308394 18.7227602 3.7340020 3.5127483 2.14971040 64.22957360 218.85046070 344.41891680 -260.47272670 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 126.2340824 80.7090826 42.5529714 13.4074494 3.6904228 3.14971040 46.57148680 304.38345950 157.15896520 48.57012110 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 112.7786459 56.7815968 28.5831966 8.5734158 2.0892721 3.95696100 52.35867810 236.03408240 116.57872660 11.10505300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 8 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 8 No pseudopotential on this center. 28 17 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 47 504 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 28 28 28 1.00e+00 60 F Grimme-D3(BJ) -0.0846332785 PCM UFF Total charges None On-the-fly selection n,n-DiMethylFormamide 37.219000 2.046330 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 453.8106999999999 AuxInfo=1/0/N:3,8,4,9,2,7,5,10,1,6,20,19;22,25;23,26;24,27;28;21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1;3*1.1,2.1;;/rA:28nC3C3C3C3C3C3C3C3C3C3HHHHHHHHNNReC2C2C2O1O1O1Cl0/rB:s1;s2;s3;s4;s1;s6;s7;s8;s9;s2;s3;s4;s5;s7;s8;s9;s10;s6s10;s1s5;s19s20;s21;s21;s21;s22;s23;s24;;/rC:-2.2945,.25,.0295;-.8632,.3673,-.0442;-.2435,1.5852,-.0306;-1.0519,2.777,.0681;-2.4133,2.6343,.1498;-3.014,-.9418,.0248;-2.4504,-2.2625,-.0524;-3.2389,-3.3785,-.0514;-4.6711,-3.2193,.0367;-5.1798,-1.9491,.1242;-.2691,-.5463,-.1134;.8452,1.6562,-.0905;-.6056,3.7722,.0771;-3.0552,3.5145,.233;-1.3646,-2.3618,-.1131;-2.7938,-4.3744,-.1123;-5.3435,-4.078,.0357;-6.2581,-1.7922,.2027;-4.4317,-.8033,.1208;-3.0781,1.4388,.1318;-5.1729,1.1717,.3063;-5.3078,1.2646,2.1628;-7.0274,.6952,.1507;-5.6215,3.0318,.1401;-5.3739,1.3136,3.337;-8.1504,.3709,.05;-5.8629,4.1746,.0303;-5.201,1.1842,-2.6605;/R:/0/N:3,8,4,9,2,7,5,10,22,23,24,1,6,20,19,25,26,27,21;28/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13)(14,15)(16,17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.3,13.3,16.1,17.1,18.1,19.5; 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AuxInfo=1/1/N:3,8,4,9,2,7,5,10,1,6,20,19;22,25;23,26;24,27;28;21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1;3*1.1,2.1;;/rA:28nC3C3C3C3C3C3C3C3C3C3HHHHHHHHNNReC2C2C2O1O1O1Cl/rB:s1;s2;s3;s4;s1;s6;s7;s8;s9;s2;s3;s4;s5;s7;s8;s9;s10;s6s10;s1s5;s19s20;s21;s21;s21;s22;s23;s24;s21;/rC:-2.288,.2989,.0311;-.8925,.3394,-.0631;-.2356,1.5673,-.0421;-.9874,2.7357,.0765;-2.3716,2.6276,.1654;-3.054,-.9698,.0265;-2.4398,-2.2226,-.0783;-3.2199,-3.3762,-.066;-4.604,-3.2564,.0552;-5.1532,-1.9821,.1547;-.3171,-.5792,-.1527;.8516,1.6073,-.1161;-.5186,3.719,.0995;-3.0011,3.5118,.2574;-1.3591,-2.3021,-.1695;-2.7487,-4.3562,-.1487;-5.2553,-4.1296,.072;-6.2288,-1.8378,.2491;-4.4036,-.8653,.1384;-3.0102,1.444,.1417;-5.2989,1.2489,.1912;-5.3528,1.2811,2.0923;-7.1521,.7989,.1185;-5.7689,3.0974,.1181;-5.3774,1.2959,3.2554;-8.2698,.4869,.0659;-6.017,4.2309,.0645;-5.0191,1.0813,-2.3938;/R:/0/N:3,8,4,9,2,7,5,10,22,23,24,1,6,28,20,19,25,26,27,21/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13)(15,16)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.3,13.3,17.1,18.1,19.1 0.000000 1.399297 0.000000 2.413854 1.392723 0.000000 2.762614 2.402292 1.394475 0.000000 2.334097 2.734181 2.393658 1.391208 0.000000 1.481914 2.528606 3.792682 4.243092 3.664136 0.000000 2.528355 2.992986 4.384373 5.168960 4.856755 1.399182 0.000000 3.792628 4.384368 5.774511 6.508487 6.067861 2.413942 1.392723 0.000000 4.243140 5.169038 6.508478 6.999000 6.294242 2.762644 2.402156 1.394482 0.000000 3.664285 4.856948 6.067875 6.294241 5.383921 2.334064 2.733938 2.393649 1.391190 0.000000 2.165467 1.087619 2.150905 3.389809 3.821721 2.770358 2.685480 4.031991 5.058423 5.044764 0.000000 3.404562 2.156922 1.090478 2.166231 3.392517 4.681355 5.050010 6.435477 7.310851 7.001022 2.479547 0.000000 3.851304 3.404081 2.174829 1.089503 2.151456 5.330792 6.246939 7.593811 8.083813 7.347374 4.310298 2.526517 0.000000 3.298896 3.822731 3.393955 2.165648 1.089331 4.487815 5.771545 6.899070 6.958370 5.901246 4.910042 4.313971 2.496116 0.000000 2.769139 2.684501 4.031218 5.057526 5.043721 2.164732 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5.239309 3.977061 8.026765 9.191767 8.398093 6.078305 7.455933 7.347299 5.513558 3.098900 4.096428 5.346526 3.069628 3.639492 1.161622 3.615530 4.381033 0.000000 5.419139 6.435870 6.366351 5.247108 3.983699 5.985614 7.379947 8.106065 7.619475 6.273392 7.461408 7.354841 5.522235 3.106392 8.026853 9.190439 8.395153 6.075173 5.345957 4.100402 3.069846 3.640625 3.615231 1.161599 4.382333 4.369538 0.000000 3.735180 4.797041 5.352450 5.009409 3.993805 3.731851 4.788530 5.340886 4.998566 3.987166 5.467030 6.319058 5.781710 4.124162 5.458064 6.305646 5.769726 4.119381 3.252681 3.255164 2.605521 4.502974 3.307737 3.307048 5.664678 4.119513 4.118174 0.000000 0.3384337 0.2666528 0.1987896 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 75. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 363 363 363 363 363 MxSgAt= 28 MxSgA2= 28. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 75. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 363 363 363 363 363 MxSgAt= 28 MxSgA2= 28. 1 4.95718587e+00 -2.98595764e+00 2.26710538e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 7 7 75 6 6 6 8 8 8 17 0.026680844 0.083976646 0.002443313 -0.029886482 -0.024507843 -0.000197456 -0.010534411 0.040656240 0.002459506 0.028149819 -0.027574959 -0.003493254 -0.023668919 -0.007184460 -0.000112426 -0.061981683 -0.062836676 0.001728673 0.007856029 0.037817737 -0.000012414 -0.040993930 -0.009613934 0.002143372 0.037611886 -0.012063696 -0.003293729 -0.004542192 0.024404589 0.000258159 -0.001009340 0.001535851 -0.000131821 -0.001901464 0.000273838 0.000119704 -0.000041048 -0.001553779 0.000353567 0.001096906 -0.001892902 0.000040959 -0.001894511 0.000226426 -0.000164925 -0.001143815 0.001557486 0.000065783 0.001359664 0.000723289 0.000334662 0.002173543 -0.000053259 -0.000011504 0.042571528 -0.027557598 0.002442210 0.043832072 -0.024864624 0.002133701 -0.011651644 0.007220921 -0.049005505 0.002852938 -0.001787032 0.031369782 -0.032965012 -0.008118228 0.004347827 -0.008260178 0.033088374 0.004188934 -0.000449280 0.000131209 -0.022031517 0.028587037 0.008075008 0.000230194 0.006303356 -0.029001066 0.000423841 0.001848287 -0.001077555 0.023370363 0.083976646 0.021916528 (Enter /home/programes/qq/gaussian/g16.A03/g16/l716.exe) Closed 1 1 1 -1375.06805037172 -1375.06805413281 -0.000003761093 -1375.06805411764 0.000000015178 -1375.06805416705 -0.000000049416 -1375.06805418557 -0.000000018520 -1375.06805418745 -0.000000001879 -1375.06805418744 0.000000000010 -1375.06805418748 -0.000000000038 -1375.06805419 8 1.314131035127e+03 -6.710835899189e+03 2.267243365458e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2684076439 LenY= 2683944229 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /home/programes/qq/gaussian/g16.A03/g16/l716.exe) PT15802.900S 2025-11-17T10:55:09.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C C C C C C C H H H H H H H H N N Re C C C O O O Cl 0.214006 0.018393 0.114813 0.011947 0.196295 0.213714 0.018421 0.114894 0.012205 0.195911 0.019937 0.025837 0.024407 0.050679 0.019955 0.025861 0.024379 0.050635 -0.423138 -0.421784 0.771914 -0.107117 -0.116354 -0.115658 -0.135385 -0.105596 -0.105585 -0.593586 -0.00000 -14.39580 -10.29355 -10.29353 -10.29089 -10.27129 -10.27106 -10.25763 -10.25762 -10.23234 -10.23234 -10.22794 -10.22788 -10.22379 -10.22379 -9.38570 -7.14462 -7.14085 -7.14069 -3.23427 -1.83362 -1.82788 -1.82726 -1.11823 -1.11774 -1.11312 -1.00258 -0.97820 -0.83977 -0.83176 -0.83046 -0.77555 -0.73491 -0.68893 -0.67973 -0.64762 -0.63557 -0.58931 -0.56677 -0.56073 -0.55852 -0.53284 -0.53003 -0.50686 -0.49763 -0.47984 -0.47437 -0.46409 -0.46303 -0.46194 -0.45988 -0.45287 -0.45097 -0.44679 -0.43917 -0.43624 -0.43169 -0.42821 -0.42568 -0.42334 -0.39998 -0.39412 -0.35082 -0.33683 -0.33360 -0.32305 -0.32277 -0.29704 -0.27637 -0.27547 -0.26882 -0.24930 -0.23380 -0.23108 -0.09414 -0.05978 -0.05172 -0.03889 -0.03079 -0.00436 0.00426 0.01218 0.02364 0.02521 0.03674 0.03948 0.04552 0.05371 0.07042 0.07173 0.07943 0.08602 0.09509 0.10837 0.11915 0.12286 0.14295 0.15241 0.15592 0.18983 0.19742 0.20806 0.23305 0.24010 0.25698 0.25817 0.26676 0.28036 0.31227 0.32670 0.33188 0.33905 0.34240 0.35175 0.37012 0.39518 0.40538 0.41256 0.42292 0.42308 0.42766 0.44528 0.45616 0.46343 0.46676 0.47140 0.47158 0.47749 0.48293 0.49382 0.50193 0.50503 0.50729 0.51224 0.52760 0.53094 0.54091 0.54725 0.55249 0.56737 0.57692 0.58255 0.58310 0.59755 0.61649 0.62441 0.62728 0.63262 0.63571 0.64520 0.64946 0.65286 0.65678 0.65986 0.67683 0.68123 0.68389 0.69049 0.70101 0.71211 0.72383 0.73527 0.73922 0.75535 0.75755 0.79415 0.80083 0.81298 0.81580 0.82748 0.82859 0.84086 0.85907 0.86015 0.87027 0.87824 0.88921 0.89545 0.89817 0.89959 0.90192 0.91270 0.93402 0.94139 0.94336 0.95890 0.96009 0.96189 0.97147 0.99410 1.00073 1.00516 1.01229 1.02853 1.03334 1.03839 1.04034 1.05376 1.05842 1.06487 1.07078 1.08056 1.08409 1.08672 1.09497 1.10000 1.10935 1.12662 1.13306 1.13782 1.14337 1.14618 1.16992 1.20257 1.22532 1.22802 1.26493 1.28746 1.30326 1.33552 1.34671 1.36538 1.37292 1.38912 1.40700 1.41578 1.43225 1.44274 1.44828 1.45320 1.46474 1.46862 1.47615 1.48552 1.52170 1.53096 1.54526 1.54668 1.55572 1.57830 1.58997 1.59011 1.60426 1.60462 1.61665 1.62724 1.64679 1.65095 1.67269 1.68394 1.69028 1.69403 1.70276 1.71230 1.71304 1.74959 1.75354 1.75953 1.77687 1.79341 1.80318 1.80810 1.80972 1.82448 1.83704 1.84387 1.85835 1.87166 1.88470 1.88814 1.89382 1.91459 1.92431 1.93778 1.95525 1.96796 1.98228 1.98360 1.99286 2.00129 2.00328 2.01051 2.04561 2.04755 2.06088 2.07496 2.10267 2.11180 2.15316 2.22590 2.23711 2.25780 2.29166 2.32020 2.33268 2.34959 2.35600 2.35843 2.37098 2.37531 2.38831 2.43015 2.46895 2.47397 2.48997 2.50329 2.59990 2.60077 2.60340 2.60557 2.61137 2.61447 2.62296 2.62342 2.69884 2.71074 2.75317 2.76728 2.81479 2.84543 2.86292 2.90088 3.08092 3.08388 3.08697 3.09052 3.09453 3.09932 3.10118 3.43219 3.49005 3.49617 3.49675 3.56464 21.40000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C C C C C C C H H H H H H H H N N Re C C C O O O Cl 0.210689 0.008304 0.115858 0.006772 0.179547 0.210578 0.008530 0.115905 0.006813 0.179496 0.013760 0.017824 0.016057 0.046243 0.013725 0.017808 0.016070 0.046273 -0.316927 -0.316760 0.588490 -0.110748 -0.131946 -0.131741 -0.114729 -0.106768 -0.106701 -0.482422 -0.00000 4.55256361e+00 -2.74482895e+00 1.70883947e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.5715 -6.9767 4.3434 14.1929 -214.8233 -116.7820 -162.1002 44.6626 -22.2802 5.1481 -50.2548 47.7865 2.4683 44.6626 -22.2802 5.1481 2266.5724 -327.7319 -5.8050 559.8166 -328.4823 106.1463 698.6619 -105.8043 2.3414 -21.2204 -21762.6603 -3094.7254 -1295.5863 2582.9583 -453.0695 1701.7191 -17.7045 76.8375 -39.3754 -3605.2576 -3784.8950 -791.1778 79.3644 0.6088 504.1946 0 -1375.0680542 3.552E-9 2.583E-5 -37.3632169,35.5280736,1.8351434,33.2055611,-16.5647763,3.8274764 C01 [X(C13H8Cl1N2O3Re1)] 4.5525636 -2.7448289 1.7088395 0.000015272 0.000018369 -0.000003280 -0.000001896 -0.000008276 0.000010194 -0.000000785 0.000022374 0.000002117 0.000014935 -0.000013744 -0.000000340 0.000004176 -0.000005298 -0.000001149 -0.000007169 -0.000026516 0.000001138 0.000005266 0.000005834 0.000006376 -0.000018825 -0.000010613 0.000006137 0.000018773 -0.000006140 0.000004434 0.000005426 -0.000004038 -0.000000807 -0.000000224 0.000006610 0.000003895 0.000000274 0.000000042 0.000002507 -0.000000039 0.000000641 -0.000001391 -0.000001475 0.000001931 -0.000007692 -0.000005815 -0.000002541 0.000004841 0.000000533 -0.000000656 0.000007589 -0.000000025 -0.000000393 0.000006455 -0.000001548 -0.000000552 0.000000067 0.000023709 -0.000063406 -0.000007410 0.000085291 0.000012615 -0.000010364 -0.000147639 0.000068895 0.000049470 -0.000024378 0.000033288 0.000001981 0.000000082 -0.000042915 0.000013819 0.000031054 0.000024018 -0.000039955 0.000000492 -0.000005999 0.000005355 0.000001320 0.000014873 -0.000007925 -0.000009402 -0.000014827 0.000010647 0.000012620 -0.000003576 -0.000056712 453.8106999999999 AuxInfo=1/1/N:3,8,4,9,2,7,5,10,1,6,20,19;22,25;23,26;24,27;28;21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1;3*1.1,2.1;;/rA:28nC3C3C3C3C3C3C3C3C3C3HHHHHHHHNNReC2C2C2O1O1O1Cl/rB:s1;s2;s3;s4;s1;s6;s7;s8;s9;s2;s3;s4;s5;s7;s8;s9;s10;s6s10;s1s5;s19s20;s21;s21;s21;s22;s23;s24;s21;/rC:-2.288,.2989,.0311;-.8925,.3394,-.0631;-.2356,1.5673,-.0421;-.9874,2.7358,.0765;-2.3716,2.6276,.1654;-3.054,-.9698,.0265;-2.4398,-2.2226,-.0783;-3.2199,-3.3762,-.066;-4.604,-3.2564,.0552;-5.1531,-1.9821,.1547;-.3171,-.5792,-.1527;.8516,1.6073,-.1161;-.5186,3.719,.0995;-3.0011,3.5118,.2574;-1.3591,-2.3021,-.1695;-2.7487,-4.3562,-.1487;-5.2553,-4.1296,.072;-6.2288,-1.8378,.2491;-4.4036,-.8653,.1384;-3.0102,1.444,.1417;-5.2989,1.2489,.1912;-5.3528,1.2811,2.0923;-7.1521,.7989,.1185;-5.7689,3.0974,.1181;-5.3774,1.2959,3.2554;-8.2698,.4869,.0659;-6.017,4.2309,.0645;-5.0191,1.0813,-2.3938;/R:/0/N:3,8,4,9,2,7,5,10,22,23,24,1,6,28,20,19,25,26,27,21/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13)(15,16)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.3,13.3,17.1,18.1,19.1 Gaussian 16 GINC-MAGINET226 SOLE Title Card Required ES64L-G16RevA.03 RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 453.8106999999999 AuxInfo=1/1/N:3,8,4,9,2,7,5,10,1,6,20,19;22,25;23,26;24,27;28;21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1;3*1.1,2.1;;/rA:28nC3C3C3C3C3C3C3C3C3C3HHHHHHHHNNReC2C2C2O1O1O1Cl/rB:s1;s2;s3;s4;s1;s6;s7;s8;s9;s2;s3;s4;s5;s7;s8;s9;s10;s6s10;s1s5;s19s20;s21;s21;s21;s22;s23;s24;s21;/rC:-2.288,.2989,.0311;-.8925,.3394,-.0631;-.2356,1.5673,-.0421;-.9874,2.7357,.0765;-2.3716,2.6276,.1654;-3.054,-.9698,.0265;-2.4398,-2.2226,-.0783;-3.2199,-3.3762,-.066;-4.604,-3.2564,.0552;-5.1532,-1.9821,.1547;-.3171,-.5792,-.1527;.8516,1.6073,-.1161;-.5186,3.719,.0995;-3.0011,3.5118,.2574;-1.3591,-2.3021,-.1695;-2.7487,-4.3562,-.1487;-5.2553,-4.1296,.072;-6.2288,-1.8378,.2491;-4.4036,-.8653,.1384;-3.0102,1.444,.1417;-5.2989,1.2489,.1912;-5.3528,1.2811,2.0923;-7.1521,.7989,.1185;-5.7689,3.0974,.1181;-5.3774,1.2959,3.2554;-8.2698,.4869,.0659;-6.017,4.2309,.0645;-5.0191,1.0813,-2.3938;/R:/0/N:3,8,4,9,2,7,5,10,22,23,24,1,6,28,20,19,25,26,27,21/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13)(15,16)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.3,13.3,17.1,18.1,19.1 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 22 23 24 25 26 27 28 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14 14 187 12 12 12 16 16 16 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 186.9560000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 34.9688527 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 2 2 5 0 0 0 0 0 0 3 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 1099.5000000 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 14.2400000 (Enter /home/programes/qq/gaussian/g16.A03/g16/l101.exe) Structure from the checkpoint file: "re-bpy-co3-cl.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 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 19 20 21 21 21 21 22 23 24 2 6 20 3 11 4 12 5 13 14 20 7 19 8 15 9 16 10 17 18 19 21 21 22 23 24 28 25 26 27 1.3993 1.4819 1.3584 1.3927 1.0876 1.3945 1.0905 1.3912 1.0895 1.0893 1.3451 1.3992 1.3583 1.3927 1.0874 1.3945 1.0905 1.3912 1.0895 1.0894 1.3451 2.2965 2.2975 1.9022 1.9084 1.9087 2.6055 1.1635 1.1616 1.1616 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 1 1 3 2 2 4 3 3 5 4 4 14 1 1 7 6 6 8 7 7 9 8 8 10 9 9 18 6 6 10 1 1 5 19 19 19 19 20 20 20 22 22 23 23 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 19 19 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 6 20 20 3 11 11 4 12 12 5 13 13 14 20 20 7 19 19 8 15 15 9 16 16 10 17 17 18 19 19 10 21 21 5 21 21 20 22 23 28 22 24 28 23 24 24 28 28 122.6871 120.7484 116.5631 119.6635 120.5754 119.7611 119.0616 120.1036 120.8347 118.4698 121.736 119.7942 121.1515 122.6599 116.1885 122.6747 116.5812 120.7431 119.6789 120.5306 119.7905 119.0502 120.1091 120.8406 118.4698 121.7231 119.8071 121.1521 122.6628 116.185 119.3942 117.3907 123.1507 119.396 117.3704 123.1834 71.9022 92.845 99.2422 82.8823 92.7718 99.3347 82.9408 90.8328 90.8531 89.3004 92.9409 92.9091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 19 20 22 21 21 21 19 20 22 21 21 21 21 21 21 22 23 24 21 21 21 22 23 24 24 23 28 25 26 27 24 23 28 25 26 27 20 19 19 13 9 4 20 19 19 13 9 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.2368 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.1443 175.7274 179.7437 178.0405 178.0737 176.5891 183.2965 183.1457 180.4327 180.3772 179.5745 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 6 6 20 20 2 2 20 20 2 2 6 6 1 1 11 11 2 2 12 12 3 3 13 13 4 4 14 14 1 1 19 19 1 1 7 7 6 6 15 15 7 7 16 16 8 8 17 17 9 9 18 18 6 6 6 6 10 10 10 10 1 1 1 1 5 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 2 2 2 2 6 6 6 6 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 20 20 20 20 7 7 7 7 19 19 19 19 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 3 11 3 11 7 19 7 19 5 21 5 21 4 12 4 12 5 13 5 13 14 20 14 20 1 21 1 21 8 15 8 15 10 21 10 21 9 16 9 16 10 17 10 17 18 19 18 19 6 21 6 21 20 22 23 28 20 22 23 28 19 22 24 28 19 22 24 28 -179.4942 0.515 0.0662 -179.9246 -0.2842 179.3342 -179.8619 -0.2434 -0.256 177.2501 179.3303 -3.1635 0.1593 -179.942 -179.8498 0.0489 -0.1927 179.8721 179.9093 -0.0258 -179.8812 0.0031 0.0552 179.9396 0.2232 -177.1305 -179.8871 2.7592 179.5103 -0.5104 -0.0927 179.8866 -179.2934 3.5327 0.333 -176.841 -0.1866 179.9138 179.8339 -0.0657 0.2228 -179.8508 -179.8783 0.0481 179.8786 0.018 -0.0492 -179.9098 -0.2983 176.7045 179.8347 -3.1625 -3.767 -95.7554 172.9364 81.0989 179.174 87.1856 -4.1226 -95.9601 3.6319 95.7212 -172.9572 -81.1537 -178.9643 -86.875 4.4466 96.2501 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00319 0.00335 0.00979 0.01050 0.01540 0.01706 0.01741 0.01791 0.02131 0.02288 0.02305 0.02389 0.02453 0.02470 0.02508 0.02526 0.02756 0.02791 0.02967 0.02971 0.03305 0.04010 0.04071 0.05317 0.05731 0.05746 0.06152 0.07601 0.10631 0.10740 0.11395 0.11810 0.12044 0.12062 0.12117 0.12758 0.13001 0.13077 0.14275 0.14584 0.15526 0.16256 0.16944 0.18856 0.19529 0.19695 0.20109 0.20577 0.21563 0.21636 0.23845 0.24109 0.26452 0.27780 0.28677 0.31728 0.36309 0.36362 0.36518 0.36569 0.36706 0.36727 0.36833 0.37376 0.38517 0.42155 0.42958 0.45511 0.47519 0.47944 0.48911 0.49072 0.53800 0.53997 1.01459 1.02450 1.04783 1.77547 Angle between quadratic step and forces= 76.57 degrees. 1 2 0.00058866 0.00000015 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.64429 2.80041 2.56694 2.63187 2.05530 2.63518 2.06071 2.62900 2.05886 2.05854 2.54181 2.64407 2.56683 2.63187 2.05494 2.63519 2.06073 2.62897 2.05883 2.05861 2.54190 4.33980 4.34173 3.59455 3.60643 3.60687 4.92372 2.19864 2.19515 2.19510 2.14129 2.10746 2.03441 2.08852 2.10444 2.09022 2.07802 2.09620 2.10896 2.06769 2.12469 2.09080 2.11449 2.14082 2.02787 2.14108 2.03473 2.10736 2.08879 2.10366 2.09074 2.07782 2.09630 2.10907 2.06769 2.12447 2.09103 2.11450 2.14087 2.02781 2.08382 2.04886 2.14938 2.08385 2.04850 2.14996 1.25493 1.62045 1.73210 1.44657 1.61917 1.73372 1.44759 1.58533 1.58569 1.55859 1.62212 1.62157 2.98865 2.98703 3.06702 3.13712 3.10739 3.10797 3.08206 3.19913 3.19650 3.14914 3.14818 3.13417 -3.13276 0.00899 0.00116 -3.14028 -0.00496 3.12997 -3.13918 -0.00425 -0.00447 3.09360 3.12990 -0.05521 0.00278 -3.14058 -3.13897 0.00085 -0.00336 3.13936 3.14001 -0.00045 -3.13952 0.00005 0.00096 3.14054 0.00390 -3.09151 -3.13962 0.04816 3.13305 -0.00891 -0.00162 3.13961 -3.12926 0.06166 0.00581 -3.08646 -0.00326 3.14009 3.13869 -0.00115 0.00389 -3.13899 -3.13947 0.00084 3.13947 0.00031 -0.00086 -3.14002 -0.00521 3.08408 3.13871 -0.05520 -0.06575 -1.67125 3.01831 1.41544 3.12718 1.52168 -0.07195 -1.67482 0.06339 1.67065 -3.01867 -1.41640 -3.12352 -1.51626 0.07761 1.67988 0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00008 0.00010 0.00002 0.00000 0.00000 0.00005 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00003 -0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00002 0.00003 -0.00001 -0.00004 0.00000 0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00003 -0.00001 -0.00005 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00016 0.00026 0.00000 -0.00005 0.00002 0.00007 0.00000 -0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00004 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00002 -0.00008 0.00008 0.00003 0.00035 -0.00014 -0.00012 0.00001 -0.00006 -0.00004 -0.00024 -0.00014 0.00018 0.00030 -0.00011 -0.00003 -0.00011 0.00023 0.00004 0.00015 0.00014 -0.00022 -0.00030 0.00011 0.00008 -0.00010 0.00033 0.00010 0.00008 -0.00004 -0.00006 -0.00078 -0.00078 -0.00065 -0.00065 0.00009 0.00061 -0.00004 0.00048 -0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00000 0.00003 0.00001 0.00003 0.00003 0.00005 0.00005 -0.00009 -0.00064 -0.00009 -0.00064 -0.00011 -0.00018 -0.00010 -0.00017 0.00013 0.00051 0.00013 0.00050 -0.00002 -0.00002 0.00005 0.00005 0.00011 0.00006 0.00011 0.00006 -0.00009 -0.00008 -0.00005 -0.00004 -0.00003 -0.00043 -0.00003 -0.00042 -0.00019 -0.00010 0.00010 -0.00021 0.00020 0.00030 0.00049 0.00018 -0.00017 0.00019 0.00005 -0.00006 0.00037 0.00073 0.00059 0.00048 0.00000 0.00009 -0.00002 0.00003 -0.00001 -0.00004 0.00000 0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00003 -0.00001 -0.00005 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00016 0.00026 0.00000 -0.00005 0.00002 0.00007 0.00000 -0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00004 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00002 -0.00008 0.00008 0.00003 0.00035 -0.00014 -0.00012 0.00001 -0.00006 -0.00004 -0.00024 -0.00014 0.00018 0.00030 -0.00011 -0.00003 -0.00011 0.00023 0.00004 0.00015 0.00014 -0.00022 -0.00030 0.00011 0.00008 -0.00010 0.00033 0.00010 0.00008 -0.00004 -0.00006 -0.00078 -0.00078 -0.00065 -0.00065 0.00009 0.00061 -0.00004 0.00048 -0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00000 0.00003 0.00001 0.00003 0.00003 0.00005 0.00005 -0.00009 -0.00064 -0.00009 -0.00064 -0.00011 -0.00018 -0.00010 -0.00017 0.00013 0.00051 0.00013 0.00050 -0.00002 -0.00002 0.00005 0.00005 0.00011 0.00006 0.00011 0.00006 -0.00009 -0.00008 -0.00005 -0.00004 -0.00003 -0.00043 -0.00003 -0.00042 -0.00019 -0.00010 0.00010 -0.00021 0.00020 0.00030 0.00049 0.00018 -0.00017 0.00019 0.00005 -0.00006 0.00037 0.00073 0.00059 0.00048 2.64429 2.80051 2.56693 2.63190 2.05529 2.63513 2.06071 2.62902 2.05886 2.05854 2.54178 2.64407 2.56684 2.63189 2.05493 2.63514 2.06073 2.62898 2.05883 2.05862 2.54190 4.33965 4.34199 3.59455 3.60638 3.60689 4.92379 2.19864 2.19514 2.19508 2.14130 2.10743 2.03442 2.08853 2.10446 2.09019 2.07802 2.09619 2.10898 2.06768 2.12471 2.09080 2.11449 2.14082 2.02787 2.14107 2.03474 2.10736 2.08881 2.10366 2.09071 2.07780 2.09630 2.10909 2.06769 2.12448 2.09101 2.11447 2.14089 2.02781 2.08380 2.04887 2.14938 2.08387 2.04842 2.15004 1.25496 1.62080 1.73196 1.44645 1.61918 1.73365 1.44755 1.58509 1.58555 1.55877 1.62243 1.62146 2.98861 2.98692 3.06725 3.13716 3.10754 3.10811 3.08184 3.19883 3.19661 3.14922 3.14808 3.13449 -3.13267 0.00907 0.00111 -3.14033 -0.00574 3.12919 -3.13983 -0.00490 -0.00438 3.09421 3.12987 -0.05473 0.00277 -3.14061 -3.13897 0.00084 -0.00335 3.13936 3.14004 -0.00044 -3.13949 0.00009 0.00101 3.14059 0.00381 -3.09215 -3.13971 0.04752 3.13294 -0.00908 -0.00172 3.13944 -3.12913 0.06216 0.00594 -3.08595 -0.00327 3.14007 3.13875 -0.00110 0.00400 -3.13893 -3.13936 0.00090 3.13938 0.00023 -0.00091 -3.14006 -0.00524 3.08364 3.13868 -0.05562 -0.06594 -1.67134 3.01841 1.41524 3.12737 1.52197 -0.07146 -1.67463 0.06322 1.67084 -3.01862 -1.41646 -3.12314 -1.51552 0.07820 1.68036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000014 0.002635 0.000589 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.538989e-08 Grimme-D3(BJ) -0.0842387468 PCM UFF Total charges None Matrix inversion n,n-DiMethylFormamide 37.219000 2.046330 0.000000 1.399297 0.000000 2.413854 1.392723 0.000000 2.762614 2.402292 1.394475 0.000000 2.334097 2.734181 2.393658 1.391208 0.000000 1.481914 2.528606 3.792682 4.243092 3.664136 0.000000 2.528355 2.992986 4.384373 5.168960 4.856755 1.399182 0.000000 3.792628 4.384368 5.774511 6.508487 6.067861 2.413942 1.392723 0.000000 4.243140 5.169038 6.508478 6.999000 6.294242 2.762644 2.402156 1.394482 0.000000 3.664285 4.856948 6.067875 6.294241 5.383921 2.334064 2.733938 2.393649 1.391190 0.000000 2.165467 1.087619 2.150905 3.389809 3.821721 2.770358 2.685480 4.031991 5.058423 5.044764 0.000000 3.404562 2.156922 1.090478 2.166231 3.392517 4.681355 5.050010 6.435477 7.310851 7.001022 2.479547 0.000000 3.851304 3.404081 2.174829 1.089503 2.151456 5.330792 6.246939 7.593811 8.083813 7.347374 4.310298 2.526517 0.000000 3.298896 3.822731 3.393955 2.165648 1.089331 4.487815 5.771545 6.899070 6.958370 5.901246 4.910042 4.313971 2.496116 0.000000 2.769139 2.684501 4.031218 5.057526 5.043721 2.164732 1.087430 2.151062 3.389732 3.821281 2.013540 4.491501 6.085400 6.056398 0.000000 4.681212 5.049858 6.435396 7.310809 7.000976 3.404638 2.156992 1.090493 2.166312 3.392558 4.491981 6.966077 8.381081 7.882473 2.480034 0.000000 5.330839 6.246944 7.593750 8.083817 7.347431 3.851324 3.403885 2.174687 1.089486 2.151563 6.086146 8.381041 9.167177 7.969143 4.310242 2.526410 0.000000 4.488033 5.771800 6.899104 6.958380 5.901266 3.298873 3.822527 3.393990 2.165672 1.089372 6.057488 7.882525 7.969056 6.247888 4.909633 4.314069 2.496331 0.000000 2.417121 3.717505 4.829318 4.964037 4.041063 1.358308 2.397032 2.783453 2.400962 1.345116 4.106817 5.813427 6.009157 4.597831 3.380565 3.873920 3.374278 2.071059 0.000000 1.358367 2.397247 2.783385 2.400904 1.345069 2.416935 3.717214 4.829274 4.964069 4.041148 3.381237 3.873839 3.374150 2.071023 4.105656 5.813338 6.009257 4.597978 2.697154 0.000000 3.161250 4.506463 5.078646 4.562094 3.235856 3.160573 4.505336 5.077374 4.560622 3.234480 5.317725 6.168606 5.381496 3.225660 5.316151 6.167285 5.380031 3.224236 2.296526 2.297546 0.000000 3.821805 5.042546 5.551899 5.023589 3.796560 3.823425 5.047066 5.558594 5.029889 3.800327 5.818866 6.593824 5.769232 3.724712 5.822786 6.601660 5.776446 3.727239 3.053827 3.052798 1.902153 0.000000 4.890488 6.279073 6.960893 6.461921 5.118583 4.464448 5.601226 5.738239 4.789839 3.425061 6.977786 8.047861 7.247754 4.960819 6.577060 6.784954 5.281156 2.796728 3.213099 4.191919 1.908443 2.714012 0.000000 4.467147 5.605196 5.743145 4.795284 3.429959 4.890857 6.278758 6.959736 6.459986 5.116765 6.581182 6.790143 5.286929 2.802062 6.977301 8.046566 7.245370 4.958264 4.191276 3.216261 1.908673 2.714651 2.682580 0.000000 4.575425 5.660598 6.114392 5.608139 4.511846 4.577938 5.667710 6.124964 5.618138 4.517721 6.382654 7.089786 6.280071 4.421006 6.389260 7.102368 6.291717 4.425265 3.916008 3.914254 3.065597 1.163469 3.638242 3.638843 0.000000 5.984814 7.379891 8.107219 7.621713 6.275489 5.415537 6.430433 6.359364 5.239309 3.977061 8.026765 9.191767 8.398093 6.078305 7.455933 7.347299 5.513558 3.098900 4.096428 5.346526 3.069628 3.639492 1.161622 3.615530 4.381033 0.000000 5.419139 6.435870 6.366351 5.247108 3.983699 5.985614 7.379947 8.106065 7.619475 6.273392 7.461408 7.354841 5.522235 3.106392 8.026853 9.190439 8.395153 6.075173 5.345957 4.100402 3.069846 3.640625 3.615231 1.161599 4.382333 4.369538 0.000000 3.735180 4.797041 5.352450 5.009409 3.993805 3.731851 4.788530 5.340886 4.998566 3.987166 5.467030 6.319058 5.781710 4.124162 5.458064 6.305646 5.769726 4.119381 3.252681 3.255164 2.605521 4.502974 3.307737 3.307048 5.664678 4.119513 4.118174 0.000000 0.3384337 0.2666528 0.1987896 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 75. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 363 363 363 363 363 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1375.06805418749 -1375.06805419 1 1.314131037217e+03 -6.710835892264e+03 2.267243356443e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2684076439 LenY= 2683944229 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.2190, EpsInf= 2.0463) 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. Defaulting to unpruned grid for atomic number 75. 8576 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1697570129. 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= 57630 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2684354560 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.34D-14 1.15D-09 XBig12= 4.11D+02 1.00D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.34D-14 1.15D-09 XBig12= 1.21D+02 2.14D+00. 84 vectors produced by pass 2 Test12= 2.34D-14 1.15D-09 XBig12= 4.93D+00 3.04D-01. 84 vectors produced by pass 3 Test12= 2.34D-14 1.15D-09 XBig12= 5.78D-02 2.77D-02. 84 vectors produced by pass 4 Test12= 2.34D-14 1.15D-09 XBig12= 2.07D-04 2.22D-03. 84 vectors produced by pass 5 Test12= 2.34D-14 1.15D-09 XBig12= 3.56D-07 7.51D-05. 44 vectors produced by pass 6 Test12= 2.34D-14 1.15D-09 XBig12= 4.34D-10 2.22D-06. 3 vectors produced by pass 7 Test12= 2.34D-14 1.15D-09 XBig12= 4.69D-13 9.73D-08. 3 vectors produced by pass 8 Test12= 2.34D-14 1.15D-09 XBig12= 5.59D-16 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 554 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.467 21.470 359.034 -6.211 4.493 192.264 425.117 31.244 458.037 -2.270 2.182 275.828 (Enter /home/programes/qq/gaussian/g16.A03/g16/l716.exe) PT6304.800S 2025-11-17T10:58:33.000 -14.39580 -10.29355 -10.29353 -10.29089 -10.27129 -10.27106 -10.25763 -10.25762 -10.23234 -10.23234 -10.22794 -10.22788 -10.22379 -10.22379 -9.38570 -7.14462 -7.14085 -7.14069 -3.23427 -1.83362 -1.82788 -1.82726 -1.11823 -1.11774 -1.11312 -1.00258 -0.97820 -0.83977 -0.83176 -0.83046 -0.77555 -0.73491 -0.68893 -0.67973 -0.64762 -0.63557 -0.58931 -0.56677 -0.56073 -0.55852 -0.53284 -0.53003 -0.50686 -0.49763 -0.47984 -0.47437 -0.46409 -0.46303 -0.46194 -0.45988 -0.45287 -0.45097 -0.44679 -0.43917 -0.43624 -0.43169 -0.42821 -0.42568 -0.42334 -0.39998 -0.39412 -0.35082 -0.33683 -0.33360 -0.32305 -0.32277 -0.29704 -0.27637 -0.27547 -0.26882 -0.24930 -0.23380 -0.23108 -0.09414 -0.05978 -0.05172 -0.03889 -0.03079 -0.00436 0.00426 0.01218 0.02364 0.02521 0.03674 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C C C C C C C H H H H H H H H N N Re C C C O O O Cl 0.210689 0.008303 0.115859 0.006772 0.179547 0.210578 0.008530 0.115906 0.006814 0.179497 0.013760 0.017823 0.016057 0.046243 0.013725 0.017808 0.016070 0.046273 -0.316928 -0.316760 0.588490 -0.110748 -0.131946 -0.131741 -0.114729 -0.106768 -0.106701 -0.482422 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 19 20 21 22 23 24 25 26 27 28 C C C C C C C C C C N N Re C C C O O O Cl 0.210689 0.022063 0.133682 0.022829 0.225790 0.210578 0.022255 0.133714 0.022884 0.225770 -0.316928 -0.316760 0.588490 -0.110748 -0.131946 -0.131741 -0.114729 -0.106768 -0.106701 -0.482422 0.00000 4.55256447e+00 -2.74482887e+00 1.70884044e+00 3.36467457e+02 2.14696240e+01 3.59033797e+02 -6.21126595e+00 4.49280722e+00 1.92263983e+02 -8.6656 -7.2425 -4.5816 -0.0010 -0.0007 0.0006 36.1553 43.2842 62.9368 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.9281 43.2724 62.9256 79.6849 81.3861 88.1437 93.3278 94.9151 99.7375 111.1314 139.2604 146.1812 177.9789 231.0255 257.1441 319.7047 428.8081 430.8692 454.2604 455.6936 497.2025 502.5669 510.6112 516.3839 522.3546 530.3987 531.6137 564.6524 632.1304 634.8453 642.1081 660.8510 662.4319 752.6842 758.4263 771.7182 776.7345 831.0915 859.2813 911.6546 913.1232 990.6589 992.2537 1019.0930 1029.6479 1032.5181 1062.9774 1090.7081 1095.1174 1122.9409 1143.7211 1172.3168 1187.9530 1299.9569 1305.6186 1323.2602 1337.0297 1338.1038 1436.8872 1473.9116 1498.9912 1518.1722 1601.3888 1625.6833 1635.9113 1659.1964 1689.7609 1944.0483 1953.4739 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