Gaussian 16 GINC-KIMIK2150 ASOLE Title Card Required AM64L-G16RevA.03 21-Nov-2024 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 UB3LYP Gen FOpt #popt freq geom=checkpoint guess=read b3lyp/gen pseudo=read scrf=(solvent=acetonitrile,pcm) nosymm pop=(Orbitals=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:11,5,18,9,2,15,1/E:(2,3)(5,6)/CRV:4.3/rA:21nNCHHCHHHC3HCHHHCHHCHHH/rB:s1;s2;s2;s2;s5;s5;s5;s1;s9;s9;s11;s11;s11;s1;s15;s15;s15;s18;s18;s18;/rC:.2723,-1.3027,.0079;.6101,-2.7036,.2816;.7979,-3.2045,-.6797;1.5588,-2.7563,.8532;-.4915,-3.4522,1.0337;-1.4279,-3.4601,.4527;-.1879,-4.4957,1.2196;-.7013,-2.9847,2.0091;.4625,-.411,1.0685;.4705,-.8999,2.0469;-.0545,.9949,1.0054;-1.141,1.047,.7713;.0944,1.4864,1.9794;.4546,1.6224,.2508;.5009,-.8499,-1.3668;.4734,.2477,-1.374;1.5196,-1.1392,-1.7005;-.5392,-1.3829,-2.3532;-.3227,-1.0149,-3.3696;-.5418,-2.4843,-2.3929;-1.5514,-1.0513,-2.0706; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-11330.inp" -scrdir="/scratch/" nprocshared=12 mem=20GB chk=tea_cat.chk #p opt freq geom=checkpoint guess=read b3lyp/gen pseudo=read scrf=(sol 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=2,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,38=6,53=2/2 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=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=2,74=-5,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=2/2 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 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 14 12 1 1 12 1 1 1 12 1 12 1 1 1 12 1 1 12 1 1 1 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 2 0 1 1 0 1 1 1 0 1 0 1 1 1 0 1 1 0 1 1 1 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /mnt/data/applications/G16/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 1 1 1 2 2 2 5 5 5 9 9 11 11 11 15 15 15 18 18 18 2 9 15 3 4 5 6 7 8 10 11 12 13 14 16 17 18 19 20 21 1.4668 1.3987 1.4653 1.1001 1.1088 1.5296 1.1021 1.1025 1.1018 1.0938 1.4993 1.1127 1.1011 1.1056 1.098 1.1103 1.5293 1.1025 1.1022 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 9 1 1 1 3 3 4 2 2 2 6 6 7 1 1 10 9 9 9 12 12 13 1 1 1 16 16 17 15 15 15 19 19 20 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 18 18 18 18 18 18 9 15 15 3 4 5 4 5 5 6 7 8 7 8 8 10 11 11 12 13 14 13 14 14 16 17 18 17 18 18 19 20 21 20 21 21 115.8577 115.7368 119.5517 108.1262 109.7905 113.1598 106.4298 109.2548 109.8421 110.868 110.3515 111.3948 108.4226 107.9347 107.7496 113.2212 121.2685 117.3453 112.9229 109.552 113.7101 107.2956 106.2345 106.7434 108.126 110.1522 113.0405 106.3432 109.0978 109.8401 110.1659 111.9075 110.7586 107.51 108.4461 107.9221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 9 9 9 15 15 15 2 2 15 15 2 2 2 9 9 9 1 1 1 3 3 3 4 4 4 1 1 1 10 10 10 1 1 1 16 16 16 17 17 17 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 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 2 2 2 2 2 2 9 9 9 9 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 3 4 5 3 4 5 10 11 10 11 16 17 18 16 17 18 6 7 8 6 7 8 6 7 8 12 13 14 12 13 14 19 20 21 19 20 21 19 20 21 -158.1923 -42.4652 80.6471 -10.8323 104.8948 -131.9928 -21.8703 -169.5772 -167.9176 44.3756 -164.9215 -49.1028 74.1922 -18.8349 96.9838 -139.7212 60.1739 -179.6847 -60.0447 -60.3471 59.7943 179.4342 -176.7422 -56.6008 63.0391 53.8283 173.3484 -67.3196 -92.6167 26.9034 146.2354 -179.9725 -60.4242 60.0486 59.6943 179.2427 -60.2845 -56.5052 63.0432 -176.484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00345 0.00374 0.00434 0.00662 0.01383 0.02139 0.02954 0.04215 0.04389 0.04935 0.05343 0.05396 0.05406 0.05654 0.05768 0.05812 0.07369 0.09575 0.09700 0.12294 0.13028 0.15169 0.15723 0.15831 0.15960 0.16012 0.16030 0.16102 0.16190 0.16426 0.17024 0.22034 0.23000 0.23634 0.27220 0.29382 0.29786 0.31228 0.32461 0.32633 0.32747 0.33114 0.33405 0.33432 0.33438 0.33477 0.33486 0.33518 0.33578 0.34056 0.34337 0.34767 0.35987 0.37544 0.41984 0.67135 -9.34582264e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.83150 2.43893 2.80777 2.07199 2.07604 2.88279 2.07776 2.07954 2.08004 2.07094 2.79319 2.06719 2.08389 2.08633 2.06859 2.07734 2.88427 2.07912 2.07822 2.07906 2.07875 2.03667 2.16771 1.85671 1.86623 1.97236 1.87929 1.94299 1.94104 1.95298 1.89218 1.94644 1.88969 1.89715 1.88333 2.01026 2.23817 2.03475 2.01097 1.88055 1.88598 1.91399 1.91688 1.84818 1.88786 1.84375 1.96999 1.87537 1.94151 1.94019 1.88914 1.95735 1.94147 1.88065 1.89181 1.90133 -2.86276 -0.85822 1.28319 0.26767 2.27221 -1.86956 0.03069 -3.10927 -3.09884 0.04437 -2.83543 -0.83162 1.29191 0.29437 2.29818 -1.86147 1.04719 3.13001 -1.08213 -1.04110 1.04173 3.11277 -3.13683 -1.05401 1.01704 0.10199 2.24474 -2.04872 -3.03796 -0.89521 1.09452 3.12708 -1.08378 1.05048 1.00120 3.07353 -1.07539 -1.08800 0.98433 3.11859 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00003 -0.00002 0.00003 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00002 -0.00004 -0.00002 -0.00001 -0.00005 -0.00004 -0.00003 0.00003 -0.00001 0.00005 0.00000 0.00020 0.00018 0.00019 0.00019 0.00016 0.00017 0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 0.00002 0.00001 0.00002 0.00011 0.00014 0.00012 0.00006 0.00009 0.00007 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00004 -0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00012 -0.00015 -0.00014 -0.00004 -0.00007 -0.00007 -0.00002 0.00004 -0.00010 -0.00004 -0.00007 -0.00006 -0.00008 0.00000 0.00002 -0.00000 -0.00002 -0.00002 -0.00002 -0.00005 -0.00005 -0.00005 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00002 0.00007 0.00008 0.00008 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00000 0.00002 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00016 -0.00017 -0.00016 -0.00010 -0.00011 -0.00010 0.00001 0.00002 -0.00005 -0.00004 0.00013 0.00012 0.00011 0.00019 0.00018 0.00017 0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00012 0.00015 0.00014 0.00013 0.00017 0.00015 -0.00000 -0.00002 -0.00002 -0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 2.83149 2.43893 2.80778 2.07199 2.07604 2.88279 2.07776 2.07954 2.08004 2.07094 2.79319 2.06719 2.08389 2.08634 2.06859 2.07734 2.88427 2.07912 2.07823 2.07906 2.07877 2.03667 2.16769 1.85672 1.86623 1.97238 1.87927 1.94297 1.94104 1.95298 1.89218 1.94645 1.88969 1.89714 1.88332 2.01026 2.23818 2.03474 2.01096 1.88058 1.88596 1.91400 1.91689 1.84816 1.88786 1.84375 1.96998 1.87536 1.94153 1.94019 1.88914 1.95733 1.94149 1.88064 1.89181 1.90133 -2.86291 -0.85839 1.28303 0.26758 2.27210 -1.86966 0.03070 -3.10925 -3.09890 0.04433 -2.83530 -0.83150 1.29202 0.29456 2.29836 -1.86130 1.04719 3.13001 -1.08212 -1.04111 1.04171 3.11276 -3.13681 -1.05399 1.01706 0.10211 2.24490 -2.04858 -3.03782 -0.89504 1.09467 3.12708 -1.08380 1.05047 1.00120 3.07351 -1.07541 -1.08801 0.98430 3.11856 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000394 0.000108 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.548230e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 2 5 5 5 9 9 11 11 11 15 15 15 18 18 18 2 9 15 3 4 5 6 7 8 10 11 12 13 14 16 17 18 19 20 21 1.4984 1.2906 1.4858 1.0964 1.0986 1.5255 1.0995 1.1004 1.1007 1.0959 1.4781 1.0939 1.1027 1.104 1.0946 1.0993 1.5263 1.1002 1.0997 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 9 1 1 1 3 3 4 2 2 2 6 6 7 1 1 10 9 9 9 12 12 13 1 1 1 16 16 17 15 15 15 19 19 20 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 18 18 18 18 18 18 9 15 15 3 4 5 4 5 5 6 7 8 7 8 8 10 11 11 12 13 14 13 14 14 16 17 18 17 18 18 19 20 21 20 21 21 119.1036 116.6926 124.2004 106.3814 106.9271 113.0079 107.6755 111.3251 111.2132 111.8977 108.414 111.5228 108.2711 108.6984 107.9066 115.1793 128.2377 116.5829 115.22 107.7476 108.0585 109.6633 109.8292 105.8932 108.1665 105.6391 112.8722 107.4507 111.2402 111.1646 108.2395 112.1476 111.2382 107.7536 108.3928 108.9383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 15 15 15 2 2 15 15 2 2 2 9 9 9 1 1 1 3 3 3 4 4 4 1 1 1 10 10 10 1 1 1 16 16 16 17 17 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 9 9 9 9 9 9 15 15 15 15 15 15 15 15 2 2 2 2 2 2 9 9 9 9 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 18 18 18 18 18 18 18 18 3 4 5 3 4 5 10 11 10 11 16 17 18 16 17 18 6 7 8 6 7 8 6 7 8 12 13 14 12 13 14 19 20 21 19 20 21 19 20 -164.024 -49.1724 73.5213 15.3366 130.1882 -107.1181 1.7586 -178.1483 -177.5507 2.5424 -162.4582 -47.6483 74.0209 16.8664 131.6762 -106.6546 59.9993 179.3363 -62.0015 -59.6506 59.6865 178.3487 -179.7272 -60.3902 58.272 5.8436 128.6142 -117.3831 -174.0622 -51.2916 62.7111 179.1683 -62.0963 60.1883 57.3648 176.1001 -61.6153 -62.3377 56.3977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 2 5 9 11 15 18 1 3 4 6 7 8 10 12 13 14 16 17 19 20 21 cc-pVDZ 1 7 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 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 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 14 224 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= 4 21 21 21 1.00e+00 60 F PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.466794 0.000000 2.089455 1.100129 0.000000 2.117118 1.108781 1.769096 0.000000 2.501185 1.529590 2.158649 2.172642 0.000000 2.782615 2.180631 2.510349 3.094499 1.102067 0.000000 3.445985 2.174431 2.499247 2.492104 1.102510 1.788307 0.000000 2.789549 2.187047 3.086381 2.548775 1.101799 1.782227 1.780487 0.000000 1.398655 2.428420 3.312497 2.597808 3.187522 3.640062 4.138912 2.977075 0.000000 2.087853 2.527695 3.585110 2.460776 2.909643 3.563707 3.747986 2.391784 1.093834 0.000000 2.526055 3.826852 4.604495 4.086242 4.468622 4.694562 5.496388 4.154850 1.499283 2.225077 0.000000 2.846316 4.168146 4.892858 4.664816 4.553413 4.527453 5.641863 4.240254 2.187542 2.831055 1.112655 0.000000 3.420140 4.550216 5.437837 4.627399 5.062314 5.395912 6.036719 4.541388 2.136613 2.416717 1.101063 1.782916 0.000000 2.940839 4.328900 4.927743 4.555719 5.221058 5.423700 6.227514 5.064829 2.191619 3.096496 1.105574 1.774290 1.770879 0.000000 1.465319 2.482997 2.470675 3.111541 3.676838 3.720726 4.522736 4.171219 2.474881 3.414271 3.056040 3.296318 4.101292 2.954902 0.000000 2.086621 3.386735 3.536257 3.893869 4.518582 4.549719 5.446437 4.824264 2.529774 3.608300 2.549197 2.801333 3.594828 2.128404 1.098040 0.000000 2.121576 2.683857 2.414176 3.022847 4.107350 4.325584 4.765304 4.700974 3.052070 3.898856 3.788688 4.238887 4.739852 3.545176 1.110345 1.767683 0.000000 2.498025 3.163484 2.811887 4.070490 3.969371 3.602488 4.751605 4.649934 3.695465 4.540309 4.143584 4.003643 5.235038 4.098876 1.529325 2.154849 2.173556 0.000000 3.441631 4.129586 3.644963 4.940103 5.035752 4.670232 5.761510 5.740578 4.547349 5.475557 4.822029 4.697675 5.919625 4.546129 2.171797 2.492113 2.489114 1.102452 0.000000 2.796996 2.920313 2.290976 3.876059 3.561096 3.136071 4.149815 4.433245 4.158019 4.821585 4.887865 4.779281 5.940396 4.984748 2.193480 3.087590 2.557050 1.102150 1.778004 0.000000 2.776639 3.596573 3.477069 4.596617 4.065062 3.490654 4.954598 4.593970 3.784207 4.589722 3.986198 3.556385 5.054818 4.069702 2.178964 2.504609 3.094546 1.101996 1.788467 1.782310 0.000000 2.5406843 2.1670519 1.3447476 -10.20455 -10.20406 -1.02315 -0.82321 -0.80631 -0.75464 -0.68327 -0.66631 -0.60119 -0.55101 -0.53088 -0.49552 -0.47546 -0.45989 -0.44578 -0.42852 -0.42400 -0.40988 -0.39943 -0.38932 -0.37434 -0.37142 -0.33534 -0.13702 0.03927 0.05432 0.05962 0.07546 0.08417 0.09566 0.10312 0.11327 0.11575 0.12850 0.13342 0.14009 0.14635 0.15734 0.17083 0.19081 0.19443 0.20633 0.23911 0.24187 0.37306 0.37800 0.38027 0.38994 0.39730 0.41147 0.42468 0.44323 0.45347 0.48286 0.51222 0.53604 0.54269 0.55154 0.56177 0.58545 0.59816 0.60407 0.61257 0.62359 0.62879 0.63168 0.63909 0.64601 0.65267 0.66056 0.66808 0.67998 0.69457 0.70414 0.72182 0.75887 0.78859 0.83243 0.84473 0.87641 0.88984 0.92444 0.97194 1.07573 1.09082 1.12050 1.14539 1.15190 1.17532 1.19484 1.23151 1.25754 1.30473 1.32441 1.35601 1.39150 1.39980 1.40176 1.41767 1.44549 1.46264 1.51354 1.53167 1.54129 1.56075 1.57128 1.58660 1.59022 1.60067 1.60806 1.61956 1.62535 1.63813 1.65124 1.65568 1.65810 1.67607 1.68202 1.69437 1.70228 1.71592 1.73620 1.74454 1.76555 1.80566 1.82780 1.83384 1.83902 1.90790 1.93793 1.97605 1.99064 2.00351 2.03032 2.03953 2.05461 2.09704 2.12706 2.15360 2.18494 2.19058 2.20940 2.21438 2.22817 2.29718 2.32478 2.34972 2.36628 2.39642 2.39798 2.40775 2.42522 2.46249 2.47560 2.50115 2.50887 2.55571 2.57932 2.59837 2.63369 2.66306 2.76720 2.84936 -14.46290 -10.33445 -10.26081 -10.25660 -10.23533 -10.20455 -10.20406 -1.02315 -0.82321 -0.80631 -0.75464 -0.68327 -0.66631 -0.60119 -0.55101 -0.53088 -0.49552 -0.47546 -0.45989 -0.44578 -0.42852 -0.42400 -0.40988 -0.39943 -0.38932 -0.37434 -0.37142 -0.33534 -0.13702 0.03927 0.05432 0.05962 0.07546 0.08417 0.09566 0.10312 0.11327 0.11575 0.12850 0.13342 0.14009 0.14635 0.15734 0.17083 0.19081 0.19443 0.20633 0.23911 0.24187 0.37306 0.37800 0.38027 0.38994 0.39730 0.41147 0.42468 0.44323 0.45347 0.48286 0.51222 0.53604 0.54269 0.55154 0.56177 0.58545 0.59816 0.60407 0.61257 0.62359 0.62879 0.63168 0.63909 0.64601 0.65267 0.66056 0.66808 0.67998 0.69457 0.70414 0.72182 0.75887 0.78859 0.83243 0.84473 0.87641 0.88984 0.92444 0.97194 1.07573 1.09082 1.12050 1.14539 1.15190 1.17532 1.19484 1.23151 1.25754 1.30473 1.32441 1.35601 1.39150 1.39980 1.40176 1.41767 1.44549 1.46264 1.51354 1.53167 1.54129 1.56075 1.57128 1.58660 1.59022 1.60067 1.60806 1.61956 1.62535 1.63813 1.65124 1.65568 1.65810 1.67607 1.68202 1.69437 1.70228 1.71592 1.73620 1.74454 1.76555 1.80566 1.82780 1.83384 1.83902 1.90790 1.93793 1.97605 1.99064 2.00351 2.03032 2.03953 2.05461 2.09704 2.12706 2.15360 2.18494 2.19058 2.20940 2.21438 2.22817 2.29718 2.32478 2.34972 2.36628 2.39642 2.39798 2.40775 2.42522 2.46249 2.47560 2.50115 2.50887 2.55571 2.57932 2.59837 2.63369 2.66306 2.76720 2.84936 1.6040 -4.2934 1.3136 4.7678 -41.1940 -27.6523 -33.1768 -2.8714 0.2838 0.2486 -7.1863 6.3554 0.8309 -2.8714 0.2838 0.2486 -7.8812 133.3287 10.0912 2.8821 55.3836 3.0079 0.5706 50.2287 9.4893 -1.0576 -131.8937 -936.3625 -482.8813 -9.8637 -13.4747 -18.8429 -31.7780 -12.0526 -7.7988 -196.9832 -109.4973 -250.9995 -4.3131 -3.3003 -4.4805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:11,5,18,9,2,15,1/E:(2,3)(5,6)/CRV:4.3/rA:21nNCHHCHHHC3HCHHHCHHCHHH/rB:s1;s2;s2;s2;s5;s5;s5;s1;s9;s9;s11;s11;s11;s1;s15;s15;s15;s18;s18;s18;/rC:.5103,-1.2564,.0231;.8049,-2.6902,.3434;1.192,-3.1398,-.5786;1.6177,-2.6924,1.0824;-.4137,-3.448,.861;-1.233,-3.457,.1277;-.1172,-4.489,1.0597;-.7875,-3.0171,1.8024;.3392,-.4194,.9905;.4572,-.8387,1.9961;.0058,1.0182,.9082;-.2064,1.3906,-.0983;-.8636,1.1996,1.5619;.8409,1.5891,1.3504;.4497,-.8929,-1.4163;.5448,.1945,-1.498;1.3458,-1.3374,-1.8722;-.8209,-1.3898,-2.1006;-.7939,-1.0681,-3.1524;-.897,-2.4869,-2.0874;-1.7196,-.9638,-1.6302; 0.000000 1.498365 0.000000 2.091406 1.096449 0.000000 2.100130 1.098595 1.772167 0.000000 2.521722 1.525506 2.178511 2.178739 0.000000 2.809335 2.187963 2.545577 3.102022 1.099505 0.000000 3.452184 2.144460 2.493621 2.497623 1.100445 1.782851 0.000000 2.819533 2.184214 3.098773 2.531519 1.100711 1.787861 1.779718 0.000000 1.290624 2.406656 3.254223 2.609467 3.123502 3.527465 4.095652 2.945553 0.000000 2.017475 2.506094 3.530530 2.370223 2.975852 3.633587 3.812008 2.516326 1.095895 0.000000 2.492364 3.835342 4.572413 4.049348 4.486158 4.708608 5.510643 4.208590 1.478094 2.198971 0.000000 2.745011 4.227368 4.765597 4.625168 4.937152 4.960222 5.993167 4.835018 2.181585 3.129946 1.093911 0.000000 3.207417 4.404431 5.257175 4.640509 4.721672 4.886420 5.759279 4.224203 2.096310 2.467296 1.102747 1.795693 0.000000 3.157225 4.396347 5.119296 4.359636 5.214070 5.590970 6.159998 4.906393 2.101284 2.541357 1.104041 1.798585 1.761180 0.000000 1.485808 2.540243 2.510206 3.293304 3.529876 3.433593 4.402625 4.049949 2.455419 3.412865 3.041831 2.717015 3.869503 3.737397 0.000000 2.102394 3.432184 3.518770 4.017927 4.444284 4.374551 5.377241 4.793883 2.571330 3.644728 2.599747 1.988509 3.515210 3.185251 1.094649 0.000000 2.072839 2.651684 2.223852 3.261814 3.875678 3.891295 4.546232 4.568821 3.170296 4.000272 3.882654 3.605295 4.807361 4.382273 1.099283 1.768729 0.000000 2.509991 3.210505 3.070933 4.216077 3.629492 3.067322 4.481899 4.228753 3.441319 4.326733 3.941441 3.481048 4.485652 4.852330 1.526291 2.176781 2.179344 0.000000 3.438049 4.172296 3.854896 5.136933 4.681471 4.081534 5.468287 5.324316 4.343775 5.303316 4.634686 3.964562 5.231803 5.477971 2.142717 2.474520 2.507972 1.100223 0.000000 2.819359 2.974334 2.658347 4.051435 3.138557 2.441472 3.810614 3.927270 3.908480 4.607128 4.698312 4.412276 5.187345 5.608242 2.191942 3.100965 2.529410 1.099748 1.777029 0.000000 2.791326 3.639846 3.783932 4.635094 3.752703 3.089179 4.714873 4.106992 3.376894 4.231362 3.653615 3.190585 3.950045 4.685903 2.180953 2.546897 3.097550 1.100190 1.784594 1.790317 0.000000 2.7476559 2.1158213 1.4291355 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= 175 175 175 175 175 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 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= 175 175 175 175 175 MxSgAt= 21 MxSgA2= 21. 1 -0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N C H H C H H H C H C H H H C H H C H H H 14 13 1 1 13 1 1 1 13 1 13 1 1 1 13 1 1 13 1 1 1 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 -0.00005 -0.00005 0.00004 0.00003 0.00004 0.00003 -0.00006 0.00006 -0.00006 -0.00003 -0.00003 0.00004 -0.00003 -0.00002 -0.00005 0.00003 0.00004 0.00004 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.0171 0.7899 0.6131 0.1064 -0.6082 0.7866 0.9942 0.0787 -0.0736 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 1 N 14 -0.1005 0.9721 -0.2121 0.7308 -0.0725 -0.6787 0.6752 0.2232 0.7031 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 2 C 13 0.3065 0.8413 -0.4453 0.9375 -0.1858 0.2941 -0.1647 0.5076 0.8457 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 3 H 1 0.3659 0.8205 -0.4392 -0.385 0.5631 0.7312 0.8473 -0.0984 0.5219 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 4 H 1 0.4079 0.3641 0.8373 0.7766 -0.6206 -0.1084 0.4802 0.6944 -0.5359 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 5 C 13 0.8471 -0.0141 0.5312 -0.3751 0.6922 0.6165 0.3764 0.7215 -0.5811 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 6 H 1 -0.2919 0.9429 -0.1604 0.491 0.2917 0.8209 0.8208 0.1608 -0.5481 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 7 H 1 -0.1801 0.4527 0.8733 0.9598 -0.1135 0.2567 0.2153 0.8844 -0.4141 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 8 H 1 0.9429 -0.228 -0.2428 0.3268 0.7738 0.5425 0.0642 -0.5909 0.8042 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 9 C 13 0.9544 -0.2888 0.0749 0.2249 0.8612 0.4559 -0.1961 -0.4183 0.8869 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 10 H 1 -0.2555 0.9617 0.0989 -0.023 -0.1083 0.9938 0.9665 0.2516 0.0498 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 11 C 13 0.1346 0.9817 -0.135 -0.1912 0.1594 0.9685 0.9723 -0.1046 0.2092 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 12 H 1 -0.3443 0.8606 -0.3754 0.9334 0.2706 -0.2358 0.1013 0.4315 0.8964 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 13 H 1 -0.5389 0.7927 0.2849 0.7121 0.248 0.6568 -0.4501 -0.5568 0.6981 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 14 H 1 -0.034 -0.2556 0.9662 0.4902 0.8382 0.239 0.8709 -0.4818 -0.0968 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 15 C 13 0.6679 0.0877 0.739 0.7434 -0.0316 -0.6681 -0.0352 0.9956 -0.0863 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 16 H 1 0.3984 0.0883 0.913 0.1941 0.9647 -0.178 0.8965 -0.2481 -0.3672 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 17 H 1 -0.4881 0.8657 0.1114 0.6471 0.4445 -0.6194 0.5858 0.2302 0.7771 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 18 C 13 -0.2003 -0.3378 0.9197 -0.5508 0.8151 0.1795 0.8103 0.4706 0.3493 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 19 H 1 -0.0116 0.9999 0.0079 0.9673 0.0133 -0.2535 0.2535 -0.0047 0.9673 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 20 H 1 6.31046893e-01 -1.68916293e+00 5.16819314e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 6 1 1 6 1 1 1 6 1 6 1 1 1 6 1 1 6 1 1 1 0.057866799 0.055982367 0.065959300 0.003391766 -0.025612790 0.005087880 -0.000430198 0.003238699 0.000791864 -0.004536450 0.003257521 -0.003416501 -0.004378695 0.002469610 0.000128630 0.000485203 -0.000517205 0.000525195 0.001279538 0.002264496 -0.001559115 0.000297984 -0.000537761 0.000046151 -0.073936372 -0.042861452 -0.060669031 0.012117532 -0.000580863 0.000918653 0.018804707 0.010667821 0.001919000 0.005980746 -0.008847768 0.000214853 0.000416434 -0.002399497 -0.001094240 -0.000740613 -0.002641324 0.000499902 -0.011131688 0.011920527 -0.021422213 -0.000049365 -0.001377173 0.000757643 -0.003968280 -0.002759417 0.008385762 -0.003793325 -0.003113849 0.001264254 0.001219097 0.000528208 0.002761216 0.000343752 0.000676091 -0.000375442 0.000761426 0.000243759 -0.000723763 0.073936372 0.019601996 (Enter /mnt/data/applications/G16/g16/l716.exe) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 open 1 1 1 -291.668591726854 -291.668592120716 -0.000000393862 -291.668592124717 -0.000000004001 -291.668592124929 -0.000000000212 -291.668592124978 -0.000000000049 -291.668592124993 -0.000000000016 -291.668592125 6 -0.0000 2.891556200789e+02 -1.317955531331e+03 4.097571395098e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2684289512 LenY= 2684258446 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. -0.0000 (Enter /mnt/data/applications/G16/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N C H H C H H H C H C H H H C H H C H H H 14 13 1 1 13 1 1 1 13 1 13 1 1 1 13 1 1 13 1 1 1 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 N 14 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 13 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 14 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 15 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 16 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 17 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 18 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 19 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 20 H 1 PT15755.300S 2024-11-21T09:57:57.000 -10.20638 -10.20617 -1.03744 -0.82717 -0.80809 -0.76380 -0.69297 -0.66891 -0.59595 -0.55670 -0.52914 -0.49840 -0.47558 -0.45705 -0.44590 -0.44150 -0.42679 -0.41330 -0.40491 -0.38892 -0.38346 -0.36934 -0.34657 -0.08677 0.03574 0.05649 0.06015 0.06884 0.08986 0.09545 0.10546 0.10946 0.12167 0.12243 0.12674 0.13544 0.14734 0.15467 0.17395 0.18721 0.19916 0.20712 0.25657 0.29954 0.36694 0.37827 0.38053 0.39747 0.40544 0.41912 0.43857 0.45995 0.46273 0.48713 0.51066 0.53525 0.54181 0.55417 0.56236 0.58092 0.59361 0.59833 0.60346 0.61909 0.62009 0.63498 0.64162 0.64957 0.65556 0.66461 0.67742 0.69062 0.70156 0.73064 0.75879 0.77655 0.78902 0.81636 0.83387 0.87746 0.90565 0.95286 0.98238 1.06410 1.10240 1.12311 1.14365 1.17066 1.17155 1.20786 1.21346 1.27532 1.29537 1.34615 1.35346 1.37761 1.39891 1.40100 1.40662 1.47599 1.49707 1.53271 1.54521 1.56560 1.57219 1.57977 1.58823 1.60226 1.60462 1.60764 1.61757 1.62671 1.63467 1.64363 1.64777 1.65366 1.67753 1.68391 1.69044 1.70099 1.71013 1.71740 1.74715 1.77407 1.80408 1.81220 1.81811 1.89541 1.93092 1.94422 1.97224 2.01307 2.02718 2.03020 2.05586 2.07659 2.11229 2.14602 2.15711 2.18754 2.19152 2.19761 2.22137 2.23149 2.27763 2.33456 2.35059 2.38315 2.40723 2.41042 2.43237 2.44910 2.48814 2.49848 2.52398 2.53122 2.56375 2.57480 2.61706 2.65439 2.70409 2.82604 2.95476 -14.45704 -10.31453 -10.26108 -10.26047 -10.22980 -10.20638 -10.20617 -1.03744 -0.82717 -0.80809 -0.76380 -0.69297 -0.66891 -0.59595 -0.55670 -0.52914 -0.49840 -0.47558 -0.45705 -0.44590 -0.44150 -0.42679 -0.41330 -0.40491 -0.38892 -0.38346 -0.36934 -0.34657 -0.08677 0.03574 0.05649 0.06015 0.06884 0.08986 0.09545 0.10546 0.10946 0.12167 0.12243 0.12674 0.13544 0.14734 0.15467 0.17395 0.18721 0.19916 0.20712 0.25657 0.29954 0.36694 0.37827 0.38053 0.39747 0.40544 0.41912 0.43857 0.45995 0.46273 0.48713 0.51066 0.53525 0.54181 0.55417 0.56236 0.58092 0.59361 0.59833 0.60346 0.61909 0.62009 0.63498 0.64162 0.64957 0.65556 0.66461 0.67742 0.69062 0.70156 0.73064 0.75879 0.77655 0.78902 0.81636 0.83387 0.87746 0.90565 0.95286 0.98238 1.06410 1.10240 1.12311 1.14365 1.17066 1.17155 1.20786 1.21346 1.27532 1.29537 1.34615 1.35346 1.37761 1.39891 1.40100 1.40662 1.47599 1.49707 1.53271 1.54521 1.56560 1.57219 1.57977 1.58823 1.60226 1.60462 1.60764 1.61757 1.62671 1.63467 1.64363 1.64777 1.65366 1.67753 1.68391 1.69044 1.70099 1.71013 1.71740 1.74715 1.77407 1.80408 1.81220 1.81811 1.89541 1.93092 1.94422 1.97224 2.01307 2.02718 2.03020 2.05586 2.07659 2.11229 2.14602 2.15711 2.18754 2.19152 2.19761 2.22137 2.23149 2.27763 2.33456 2.35059 2.38315 2.40723 2.41042 2.43237 2.44910 2.48814 2.49848 2.52398 2.53122 2.56375 2.57480 2.61706 2.65439 2.70409 2.82604 2.95476 6.33059078e-01 -1.81834991e+00 4.32881403e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6091 -4.6218 1.1003 5.0160 -40.9415 -26.8307 -33.1913 -2.9358 0.6798 0.5773 -7.2870 6.8238 0.4632 -2.9358 0.6798 0.5773 -8.1677 129.8372 9.6478 4.7422 53.8833 4.0973 -1.2935 50.0525 9.3721 -0.8849 -160.4722 -925.5430 -419.5113 -1.3805 -28.5465 -15.3059 -33.8864 -26.2356 -11.9265 -194.9606 -97.4340 -237.8624 -3.0176 -6.4714 -1.8963 0 -291.6685921 0. 0. 0. 2.538E-9 8.269E-6 -5.4177316,5.0733575,0.344374,-2.1827291,0.5053998,0.429182 C01 [X(C6H14N1)] 0.4625738 0.6629709 0.5740493 0.000003979 -0.000000265 0.000005561 -0.000001608 0.000010517 0.000003917 0.000012406 0.000002692 0.000008983 0.000001795 0.000008884 0.000009163 0.000007350 -0.000000275 0.000001879 0.000008923 -0.000005961 -0.000002660 0.000009690 0.000000737 0.000004293 -0.000002475 -0.000001417 -0.000001847 -0.000010702 0.000008133 -0.000005995 -0.000015701 0.000004959 0.000002156 -0.000020717 -0.000001409 -0.000003894 -0.000012841 -0.000003622 -0.000004830 -0.000020064 0.000000728 -0.000007940 -0.000022418 0.000006279 0.000000916 0.000004995 0.000001789 0.000002295 0.000001453 0.000000180 0.000001318 0.000009870 0.000003008 0.000007288 0.000009667 -0.000005522 -0.000002271 0.000013933 -0.000009794 -0.000005054 0.000017137 -0.000008576 -0.000003218 0.000005327 -0.000011065 -0.000010060 86.07090000000001 AuxInfo=1/0/N:11,5,18,9,2,15,1/E:(2,3)(5,6)/CRV:4.3/rA:21nNCHHCHHHC3HCHHHCHHCHHH/rB:s1;s2;s2;s2;s5;s5;s5;s1;s9;s9;s11;s11;s11;s1;s15;s15;s15;s18;s18;s18;/rC:.5103,-1.2564,.0231;.8049,-2.6902,.3434;1.192,-3.1398,-.5786;1.6177,-2.6924,1.0824;-.4137,-3.448,.861;-1.233,-3.457,.1277;-.1172,-4.489,1.0597;-.7875,-3.0171,1.8024;.3392,-.4194,.9905;.4572,-.8387,1.9961;.0058,1.0182,.9082;-.2064,1.3906,-.0983;-.8636,1.1996,1.5619;.8409,1.5891,1.3504;.4497,-.8929,-1.4163;.5448,.1945,-1.498;1.3458,-1.3374,-1.8722;-.8209,-1.3898,-2.1006;-.7939,-1.0681,-3.1524;-.897,-2.4869,-2.0874;-1.7196,-.9638,-1.6302; Gaussian 16 GINC-KIMIK2150 ASOLE Title Card Required AM64L-G16RevA.03 UB3LYP Gen Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:11,5,18,9,2,15,1/E:(2,3)(5,6)/CRV:4.3/rA:21nNCHHCHHHC3HCHHHCHHCHHH/rB:s1;s2;s2;s2;s5;s5;s5;s1;s9;s9;s11;s11;s11;s1;s15;s15;s15;s18;s18;s18;/rC:.5103,-1.2564,.0231;.8049,-2.6902,.3434;1.192,-3.1398,-.5786;1.6177,-2.6924,1.0824;-.4137,-3.448,.861;-1.233,-3.457,.1277;-.1172,-4.489,1.0597;-.7875,-3.0171,1.8024;.3392,-.4194,.9905;.4572,-.8387,1.9961;.0058,1.0182,.9082;-.2064,1.3906,-.0983;-.8636,1.1996,1.5619;.8409,1.5891,1.3504;.4497,-.8929,-1.4163;.5448,.1945,-1.498;1.3458,-1.3374,-1.8722;-.8209,-1.3898,-2.1006;-.7939,-1.0681,-3.1524;-.897,-2.4869,-2.0874;-1.7196,-.9638,-1.6302; 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 14 12 1 1 12 1 1 1 12 1 12 1 1 1 12 1 1 12 1 1 1 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 2 0 1 1 0 1 1 1 0 1 0 1 1 1 0 1 1 0 1 1 1 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "tea_cat.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 2 5 5 5 9 9 11 11 11 15 15 15 18 18 18 2 9 15 3 4 5 6 7 8 10 11 12 13 14 16 17 18 19 20 21 1.4984 1.2906 1.4858 1.0964 1.0986 1.5255 1.0995 1.1004 1.1007 1.0959 1.4781 1.0939 1.1027 1.104 1.0946 1.0993 1.5263 1.1002 1.0997 1.1002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 9 1 1 1 3 3 4 2 2 2 6 6 7 1 1 10 9 9 9 12 12 13 1 1 1 16 16 17 15 15 15 19 19 20 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 18 18 18 18 18 18 9 15 15 3 4 5 4 5 5 6 7 8 7 8 8 10 11 11 12 13 14 13 14 14 16 17 18 17 18 18 19 20 21 20 21 21 119.1036 116.6926 124.2004 106.3814 106.9271 113.0079 107.6755 111.3251 111.2132 111.8977 108.414 111.5228 108.2711 108.6984 107.9066 115.1793 128.2377 116.5829 115.22 107.7476 108.0585 109.6633 109.8292 105.8932 108.1665 105.6391 112.8722 107.4507 111.2402 111.1646 108.2395 112.1476 111.2382 107.7536 108.3928 108.9383 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 15 15 15 2 2 15 15 2 2 2 9 9 9 1 1 1 3 3 3 4 4 4 1 1 1 10 10 10 1 1 1 16 16 16 17 17 17 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 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 2 2 2 2 2 2 9 9 9 9 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 3 4 5 3 4 5 10 11 10 11 16 17 18 16 17 18 6 7 8 6 7 8 6 7 8 12 13 14 12 13 14 19 20 21 19 20 21 19 20 21 -164.024 -49.1724 73.5213 15.3366 130.1882 -107.1181 1.7586 -178.1483 -177.5507 2.5424 -162.4582 -47.6483 74.0209 16.8664 131.6762 -106.6546 59.9993 179.3363 -62.0015 -59.6506 59.6865 178.3487 -179.7272 -60.3902 58.272 5.8436 128.6142 -117.3831 -174.0622 -51.2916 62.7111 179.1683 -62.0963 60.1883 57.3648 176.1001 -61.6153 -62.3377 56.3977 178.6823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00105 0.00217 0.00277 0.00342 0.00418 0.01489 0.02350 0.02667 0.04173 0.04223 0.04230 0.04337 0.04368 0.04430 0.04741 0.04840 0.05158 0.05307 0.07872 0.08044 0.11823 0.12089 0.12142 0.12196 0.12292 0.12687 0.13451 0.13610 0.14073 0.15727 0.16352 0.16463 0.18822 0.21883 0.22216 0.23292 0.26875 0.28805 0.30305 0.32339 0.32771 0.33566 0.33829 0.33994 0.34113 0.34146 0.34210 0.34394 0.34479 0.34702 0.34805 0.34996 0.35073 0.35567 0.35660 0.39839 0.70738 Angle between quadratic step and forces= 71.35 degrees. 1 2 0.00024351 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.83150 2.43893 2.80777 2.07199 2.07604 2.88279 2.07776 2.07954 2.08004 2.07094 2.79319 2.06719 2.08389 2.08633 2.06859 2.07734 2.88427 2.07912 2.07822 2.07906 2.07875 2.03667 2.16771 1.85671 1.86623 1.97236 1.87929 1.94299 1.94104 1.95298 1.89218 1.94644 1.88969 1.89715 1.88333 2.01026 2.23817 2.03475 2.01097 1.88055 1.88598 1.91399 1.91688 1.84818 1.88786 1.84375 1.96999 1.87537 1.94151 1.94019 1.88914 1.95735 1.94147 1.88065 1.89181 1.90133 -2.86276 -0.85822 1.28319 0.26767 2.27221 -1.86956 0.03069 -3.10927 -3.09884 0.04437 -2.83543 -0.83162 1.29191 0.29437 2.29818 -1.86147 1.04719 3.13001 -1.08213 -1.04110 1.04173 3.11277 -3.13683 -1.05401 1.01704 0.10199 2.24474 -2.04872 -3.03796 -0.89521 1.09452 3.12708 -1.08378 1.05048 1.00120 3.07353 -1.07539 -1.08800 0.98433 3.11859 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00003 -0.00003 0.00002 -0.00002 -0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00005 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00006 -0.00000 0.00004 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00047 -0.00050 -0.00046 -0.00040 -0.00043 -0.00038 -0.00002 -0.00003 -0.00010 -0.00012 0.00016 0.00016 0.00013 0.00024 0.00024 0.00022 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00003 0.00004 0.00022 0.00028 0.00027 0.00021 0.00026 0.00025 0.00009 0.00008 0.00006 0.00009 0.00008 0.00006 0.00006 0.00005 0.00003 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00003 -0.00003 0.00002 -0.00002 -0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00005 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00006 -0.00000 0.00004 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00047 -0.00050 -0.00046 -0.00040 -0.00043 -0.00038 -0.00002 -0.00003 -0.00010 -0.00012 0.00016 0.00016 0.00013 0.00024 0.00024 0.00022 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00003 0.00004 0.00022 0.00028 0.00027 0.00021 0.00026 0.00025 0.00009 0.00008 0.00006 0.00009 0.00008 0.00006 0.00006 0.00005 0.00003 2.83149 2.43892 2.80776 2.07199 2.07605 2.88278 2.07777 2.07954 2.08004 2.07094 2.79319 2.06719 2.08388 2.08634 2.06859 2.07734 2.88428 2.07912 2.07823 2.07906 2.07878 2.03665 2.16769 1.85671 1.86624 1.97239 1.87926 1.94296 1.94106 1.95297 1.89218 1.94648 1.88969 1.89714 1.88332 2.01026 2.23817 2.03476 2.01095 1.88060 1.88596 1.91401 1.91687 1.84817 1.88787 1.84376 1.96993 1.87537 1.94155 1.94019 1.88916 1.95732 1.94148 1.88065 1.89182 1.90133 -2.86323 -0.85872 1.28273 0.26728 2.27179 -1.86994 0.03068 -3.10931 -3.09894 0.04426 -2.83527 -0.83146 1.29204 0.29461 2.29843 -1.86126 1.04718 3.13000 -1.08214 -1.04111 1.04170 3.11276 -3.13679 -1.05398 1.01708 0.10221 2.24502 -2.04846 -3.03775 -0.89495 1.09476 3.12717 -1.08370 1.05054 1.00129 3.07361 -1.07533 -1.08794 0.98438 3.11863 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000860 0.000244 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.868497e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 2 5 5 5 9 9 11 11 11 15 15 15 18 18 18 2 9 15 3 4 5 6 7 8 10 11 12 13 14 16 17 18 19 20 21 1.4984 1.2906 1.4858 1.0964 1.0986 1.5255 1.0995 1.1004 1.1007 1.0959 1.4781 1.0939 1.1027 1.104 1.0946 1.0993 1.5263 1.1002 1.0997 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 9 1 1 1 3 3 4 2 2 2 6 6 7 1 1 10 9 9 9 12 12 13 1 1 1 16 16 17 15 15 15 19 19 20 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 18 18 18 18 18 18 9 15 15 3 4 5 4 5 5 6 7 8 7 8 8 10 11 11 12 13 14 13 14 14 16 17 18 17 18 18 19 20 21 20 21 21 119.1036 116.6926 124.2004 106.3814 106.9271 113.0079 107.6755 111.3251 111.2132 111.8977 108.414 111.5228 108.2711 108.6984 107.9066 115.1793 128.2377 116.5829 115.22 107.7476 108.0585 109.6633 109.8292 105.8932 108.1665 105.6391 112.8722 107.4507 111.2402 111.1646 108.2395 112.1476 111.2382 107.7536 108.3928 108.9383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 15 15 15 2 2 15 15 2 2 2 9 9 9 1 1 1 3 3 3 4 4 4 1 1 1 10 10 10 1 1 1 16 16 16 17 17 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 9 9 9 9 9 9 15 15 15 15 15 15 15 15 2 2 2 2 2 2 9 9 9 9 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 18 18 18 18 18 18 18 18 3 4 5 3 4 5 10 11 10 11 16 17 18 16 17 18 6 7 8 6 7 8 6 7 8 12 13 14 12 13 14 19 20 21 19 20 21 19 20 -164.024 -49.1724 73.5213 15.3366 130.1882 -107.1181 1.7586 -178.1483 -177.5507 2.5424 -162.4582 -47.6483 74.0209 16.8664 131.6762 -106.6546 59.9993 179.3363 -62.0015 -59.6506 59.6865 178.3487 -179.7272 -60.3902 58.272 5.8436 128.6142 -117.3831 -174.0622 -51.2916 62.7111 179.1683 -62.0963 60.1883 57.3648 176.1001 -61.6153 -62.3377 56.3977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.498365 0.000000 2.091406 1.096449 0.000000 2.100130 1.098595 1.772167 0.000000 2.521722 1.525506 2.178511 2.178739 0.000000 2.809335 2.187963 2.545577 3.102022 1.099505 0.000000 3.452184 2.144460 2.493621 2.497623 1.100445 1.782851 0.000000 2.819533 2.184214 3.098773 2.531519 1.100711 1.787861 1.779718 0.000000 1.290624 2.406656 3.254223 2.609467 3.123502 3.527465 4.095652 2.945553 0.000000 2.017475 2.506094 3.530530 2.370223 2.975852 3.633587 3.812008 2.516326 1.095895 0.000000 2.492364 3.835342 4.572413 4.049348 4.486158 4.708608 5.510643 4.208590 1.478094 2.198971 0.000000 2.745011 4.227368 4.765597 4.625168 4.937152 4.960222 5.993167 4.835018 2.181585 3.129946 1.093911 0.000000 3.207417 4.404431 5.257175 4.640509 4.721672 4.886420 5.759279 4.224203 2.096310 2.467296 1.102747 1.795693 0.000000 3.157225 4.396347 5.119296 4.359636 5.214070 5.590970 6.159998 4.906393 2.101284 2.541357 1.104041 1.798585 1.761180 0.000000 1.485808 2.540243 2.510206 3.293304 3.529876 3.433593 4.402625 4.049949 2.455419 3.412865 3.041831 2.717015 3.869503 3.737397 0.000000 2.102394 3.432184 3.518770 4.017927 4.444284 4.374551 5.377241 4.793883 2.571330 3.644728 2.599747 1.988509 3.515210 3.185251 1.094649 0.000000 2.072839 2.651684 2.223852 3.261814 3.875678 3.891295 4.546232 4.568821 3.170296 4.000272 3.882654 3.605295 4.807361 4.382273 1.099283 1.768729 0.000000 2.509991 3.210505 3.070933 4.216077 3.629492 3.067322 4.481899 4.228753 3.441319 4.326733 3.941441 3.481048 4.485652 4.852330 1.526291 2.176781 2.179344 0.000000 3.438049 4.172296 3.854896 5.136933 4.681471 4.081534 5.468287 5.324316 4.343775 5.303316 4.634686 3.964562 5.231803 5.477971 2.142717 2.474520 2.507972 1.100223 0.000000 2.819359 2.974334 2.658347 4.051435 3.138557 2.441472 3.810614 3.927270 3.908480 4.607128 4.698312 4.412276 5.187345 5.608242 2.191942 3.100965 2.529410 1.099748 1.777029 0.000000 2.791326 3.639846 3.783932 4.635094 3.752703 3.089179 4.714873 4.106992 3.376894 4.231362 3.653615 3.190585 3.950045 4.685903 2.180953 2.546897 3.097550 1.100190 1.784594 1.790317 0.000000 2.7476559 2.1158213 1.4291355 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 21 MxSgA2= 21. 1 open 1 1 1 -291.668592124990 -291.668592125 1 -0.0000 2.891556191293e+02 -1.317955534231e+03 4.097571433595e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2684289512 LenY= 2684258446 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. -0.0000 Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 6231 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=213529463. 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= 14196 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. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.19D-14 1.52D-09 XBig12= 1.12D+02 4.00D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.19D-14 1.52D-09 XBig12= 9.42D+00 4.96D-01. 63 vectors produced by pass 2 Test12= 1.19D-14 1.52D-09 XBig12= 1.17D-01 6.11D-02. 63 vectors produced by pass 3 Test12= 1.19D-14 1.52D-09 XBig12= 2.32D-04 1.63D-03. 63 vectors produced by pass 4 Test12= 1.19D-14 1.52D-09 XBig12= 1.90D-07 2.72D-05. 27 vectors produced by pass 5 Test12= 1.19D-14 1.52D-09 XBig12= 8.24D-11 5.58D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.52D-09 XBig12= 4.12D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 345 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.20 Bohr**3. 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