Gaussian 09 GINC-KIMIK2023 CBGUSER 000066078 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 122.10300000000001 0 1 AuxInfo=1/0/N:7,8,9,4,5,6,10,2,3,1/rA:27NCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s5;s1s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1271.inp" -scrdir="/scratch/" chk=000066078.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-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=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-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=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066078 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 3 10 25 3 4 5 11 6 12 7 13 14 9 15 16 8 17 18 8 19 20 21 22 10 23 24 26 27 1.4682 1.4638 1.0198 1.5415 1.5335 1.5328 1.1002 1.5345 1.0994 1.5277 1.0975 1.0964 1.5267 1.0961 1.0974 1.5284 1.098 1.097 1.5263 1.0959 1.0971 1.0959 1.0971 1.5274 1.0959 1.0975 1.0968 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 10 3 3 3 4 4 5 1 1 1 2 2 6 2 2 2 7 7 13 2 2 2 9 9 15 3 3 3 8 8 17 4 4 4 8 8 19 6 6 6 7 7 21 5 5 5 10 10 23 1 1 1 9 9 26 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 25 25 4 5 11 5 11 11 2 6 12 6 12 12 7 13 14 13 14 14 9 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 10 23 24 23 24 24 9 26 27 26 27 27 111.3609 109.5624 109.257 110.7004 110.3243 108.7451 111.3301 107.7917 107.8359 110.618 109.8215 108.6585 110.4738 109.3885 107.8146 111.2695 109.9958 110.0018 109.2822 109.2925 106.894 110.2495 110.3511 110.0865 109.7007 109.3454 107.0477 111.1759 110.1992 110.234 109.1745 109.0846 106.865 111.8791 109.6315 109.3359 109.6477 109.3297 106.8871 111.8706 109.6175 109.3456 109.6238 109.3526 106.9024 111.4694 109.7068 109.3464 109.7693 109.5193 106.92 111.6799 110.0347 108.8183 110.1685 109.0712 106.9365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 10 10 10 25 25 25 3 3 3 25 25 25 4 4 4 5 5 5 11 11 11 3 3 3 5 5 5 11 11 11 3 3 3 4 4 4 11 11 11 1 1 1 2 2 2 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 2 6 12 2 6 12 9 26 27 9 26 27 1 6 12 1 6 12 1 6 12 7 13 14 7 13 14 7 13 14 9 15 16 9 15 16 9 15 16 8 17 18 8 17 18 8 17 18 8 19 20 8 19 20 8 19 20 10 23 24 10 23 24 10 23 24 7 21 22 7 21 22 7 21 22 6 21 22 6 21 22 6 21 22 1 26 27 1 26 27 1 26 27 -59.851 177.9499 60.2424 179.1646 56.9655 -60.7421 58.5305 -64.1458 178.9913 179.6936 57.0173 -59.8456 -178.8443 -57.028 61.5005 57.471 179.2872 -62.1842 -60.6035 61.2127 179.7413 56.0668 -65.181 177.3317 179.1712 57.9234 -59.5639 -62.7528 175.9994 58.5121 -53.6014 -174.9386 67.1195 -176.9207 61.7421 -56.1999 65.03 -56.3072 -174.2492 178.6064 57.419 -60.2961 56.3216 -64.8658 177.4191 -63.1624 175.6503 57.9351 -54.3895 -176.2558 66.871 67.2746 -54.5917 -171.4649 -176.0681 62.0656 -54.8076 52.3755 174.1741 -68.8635 174.0992 -64.1022 52.8601 -68.7883 53.0104 169.9727 -54.7697 -176.5901 66.5207 67.0163 -54.8042 -171.6933 -176.5391 61.6405 -55.2487 53.7461 175.5629 -67.5402 175.6031 -62.5801 54.3168 -67.5179 54.2989 171.1957 -54.8221 67.7778 -175.1348 -176.5845 -53.9846 63.1027 66.3162 -171.0838 -53.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 162 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 21997 LenC2= 4367 LenP2D= 15660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.17D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00548 0.00573 0.00635 0.00658 0.00760 0.01143 0.01756 0.01946 0.02707 0.03073 0.03723 0.03812 0.03955 0.04148 0.04366 0.04585 0.04807 0.04871 0.04889 0.05009 0.05239 0.05536 0.05568 0.05699 0.05848 0.06160 0.07033 0.07325 0.08002 0.08073 0.08101 0.08113 0.08141 0.08201 0.08245 0.09135 0.09324 0.10670 0.11085 0.12060 0.12154 0.13653 0.14589 0.15811 0.17676 0.20080 0.20359 0.22396 0.27544 0.27870 0.27999 0.28392 0.28862 0.29123 0.29387 0.30229 0.33245 0.33556 0.33848 0.33893 0.33946 0.33970 0.34004 0.34010 0.34023 0.34077 0.34105 0.34127 0.34141 0.34153 0.34189 0.34479 0.34999 0.35639 0.43912 RFO step: Lambda=-8.81993093D-07. 1 2 3 0.00091488 0.00000196 0.00000000 0.00000250 0.00000137 0.00000137 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.80211 2.80046 1.94683 2.93393 2.92254 2.92458 2.10060 2.91524 2.12756 2.92433 2.09952 2.09459 2.92332 2.09369 2.10045 2.92268 2.09473 2.09780 2.92716 2.09297 2.09698 2.09229 2.09747 2.91803 2.09270 2.09200 2.11899 2.08991 1.97783 1.94450 1.95835 1.92422 1.92125 1.85784 1.96834 1.89880 1.88960 1.90824 1.92790 1.94142 1.93748 1.86205 1.88588 1.94833 1.90684 1.91363 1.90892 1.92379 1.86017 1.94060 1.92120 1.90153 1.92829 1.90798 1.86236 1.94144 1.88968 1.91812 1.92273 1.92273 1.86739 1.94304 1.92441 1.90393 1.92150 1.90361 1.86551 1.94153 1.92016 1.90825 1.92382 1.90448 1.86385 1.92623 1.93136 1.91303 1.91438 1.89492 1.88306 1.91099 1.96007 1.89703 1.89077 1.92610 1.87881 -1.06102 3.08515 0.99095 2.99390 0.85689 -1.23732 1.06068 -1.04047 -3.11730 -3.00147 1.18056 -0.89627 -3.12318 -0.99191 1.05879 0.97757 3.10883 -1.12365 -1.06657 1.06470 3.11540 0.97879 -1.13476 3.11577 3.13410 1.02055 -1.01211 -1.05240 3.11723 1.08457 -0.94628 -3.08900 1.15766 -3.10324 1.03722 -0.99930 1.07798 -1.06474 -3.10126 3.11052 0.99548 -1.03856 0.99074 -1.12430 3.12485 -1.04538 3.12277 1.08873 -0.96138 -3.09938 1.14022 1.15096 -0.98703 -3.03061 -3.09253 1.05266 -0.99092 0.94714 3.06944 -1.13903 3.08577 -1.07511 0.99960 -1.15299 0.96931 3.04402 -0.96484 -3.10181 1.13973 1.13073 -1.00623 -3.04788 -3.09629 1.04994 -0.99171 0.94657 3.08142 -1.16022 3.08624 -1.06209 0.97945 -1.15522 0.97963 3.02117 -0.97634 1.16656 -3.06376 -3.10867 -0.96577 1.08709 1.12075 -3.01953 -0.96667 -0.00029 -0.00027 -0.00019 -0.00002 0.00002 0.00000 -0.00003 0.00006 0.00000 0.00003 -0.00003 0.00000 0.00004 0.00002 -0.00002 0.00005 -0.00002 0.00003 -0.00007 0.00001 0.00001 0.00002 0.00000 -0.00010 0.00000 0.00002 0.00006 0.00004 0.00011 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00006 -0.00001 -0.00004 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00007 0.00002 0.00003 0.00001 0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00004 0.00000 0.00007 -0.00001 -0.00007 -0.00003 0.00004 0.00004 0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00004 -0.00004 0.00005 0.00004 0.00003 -0.00003 0.00002 -0.00003 -0.00002 0.00003 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00005 -0.00003 0.00002 0.00004 -0.00004 0.00003 0.00005 -0.00003 -0.00136 -0.00115 -0.00079 0.00075 -0.00022 0.00008 -0.00028 -0.00023 -0.00026 0.00004 -0.00010 -0.00020 0.00028 -0.00012 -0.00005 0.00001 -0.00002 -0.00016 0.00003 -0.00011 -0.00009 -0.00018 -0.00006 0.00008 -0.00025 -0.00007 -0.00002 -0.00024 0.00083 0.00202 0.00124 0.00026 -0.00007 0.00026 0.00000 -0.00031 -0.00014 0.00042 0.00071 0.00007 -0.00031 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0.00056 0.00087 -0.00043 -0.00044 -0.00072 -0.00002 -0.00003 -0.00031 -0.00039 -0.00040 -0.00068 0.00118 0.00128 0.00007 0.00128 0.00138 0.00017 0.00142 0.00152 0.00031 -0.00064 -0.00055 -0.00005 -0.00058 0.00010 -0.00014 0.00015 0.00037 0.00028 0.00004 -0.00003 0.00018 -0.00003 0.00018 0.00001 0.00015 -0.00005 0.00025 -0.00029 0.00011 0.00010 0.00019 0.00002 -0.00029 0.00018 0.00010 0.00029 0.00034 0.00093 0.00035 0.00074 -0.00004 0.00015 -0.00007 -0.00028 0.00022 0.00002 -0.00016 0.00028 0.00031 0.00001 -0.00042 -0.00005 0.00010 0.00003 -0.00016 0.00005 -0.00014 0.00013 -0.00038 -0.00020 0.00015 -0.00012 0.00030 0.00029 0.00024 -0.00011 0.00022 -0.00022 -0.00015 0.00002 0.00010 -0.00016 0.00009 -0.00029 0.00018 0.00009 0.00003 0.00004 -0.00005 -0.00017 0.00005 0.00010 0.00029 -0.00021 -0.00005 -0.00049 0.00039 0.00007 0.00003 0.00045 0.00025 -0.00032 -0.00018 -0.00026 0.00067 0.00057 0.00025 -0.00140 -0.00150 -0.00182 -0.00117 -0.00108 -0.00121 0.00072 0.00080 0.00068 -0.00021 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0.00170 0.00190 0.00083 0.00096 0.00116 -0.00091 -0.00096 -0.00119 -0.00084 -0.00088 -0.00111 -0.00116 -0.00121 -0.00144 0.00209 0.00256 0.00076 0.00258 0.00306 0.00125 0.00269 0.00316 0.00135 2.80011 2.79876 1.94600 2.93411 2.92241 2.92452 2.10047 2.91539 2.12758 2.92441 2.09939 2.09457 2.92357 2.09375 2.10040 2.92285 2.09465 2.09790 2.92690 2.09297 2.09699 2.09231 2.09743 2.91782 2.09264 2.09203 2.11926 2.09001 1.97960 1.94687 1.96032 1.92445 1.92132 1.85804 1.96806 1.89871 1.88949 1.90850 1.92889 1.94181 1.93719 1.86155 1.88496 1.94836 1.90726 1.91344 1.90909 1.92339 1.86014 1.94093 1.92095 1.90198 1.92788 1.90795 1.86228 1.94167 1.89044 1.91811 1.92253 1.92221 1.86715 1.94328 1.92447 1.90394 1.92126 1.90374 1.86530 1.94187 1.92007 1.90825 1.92359 1.90456 1.86373 1.92634 1.93101 1.91330 1.91417 1.89524 1.88291 1.91166 1.96036 1.89806 1.89031 1.92553 1.87781 -1.05955 3.08617 0.99220 2.98918 0.85172 -1.24225 1.05895 -1.04226 -3.11870 -2.99676 1.18522 -0.89122 -3.12457 -0.99207 1.05707 0.97632 3.10882 -1.12522 -1.06783 1.06467 3.11382 0.97884 -1.13523 3.11521 3.13422 1.02014 -1.01260 -1.05267 3.11645 1.08370 -0.94563 -3.08788 1.15876 -3.10274 1.03819 -0.99835 1.07884 -1.06341 -3.09994 3.11103 0.99561 -1.03856 0.99044 -1.12498 3.12404 -1.04437 3.12340 1.08923 -0.96077 -3.09866 1.14117 1.15224 -0.98565 -3.02901 -3.09142 1.05387 -0.98949 0.94605 3.06793 -1.14076 3.08430 -1.07700 0.99750 -1.15482 0.96706 3.04155 -0.96423 -3.10106 1.14067 1.13231 -1.00453 -3.04598 -3.09545 1.05090 -0.99056 0.94566 3.08047 -1.16140 3.08541 -1.06298 0.97834 -1.15638 0.97842 3.01973 -0.97426 1.16912 -3.06301 -3.10609 -0.96271 1.08834 1.12344 -3.01637 -0.96531 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000293 0.000042 0.005672 0.000915 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.988016e-06 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 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 3 10 25 3 4 5 11 6 12 7 13 14 9 15 16 8 17 18 8 19 20 21 22 10 23 24 26 27 1.4828 1.4819 1.0302 1.5526 1.5465 1.5476 1.1116 1.5427 1.1259 1.5475 1.111 1.1084 1.547 1.1079 1.1115 1.5466 1.1085 1.1101 1.549 1.1076 1.1097 1.1072 1.1099 1.5442 1.1074 1.107 1.1213 1.1059 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 10 3 3 3 4 4 5 1 1 1 2 2 6 2 2 2 7 7 13 2 2 2 9 9 15 3 3 3 8 8 17 4 4 4 8 8 19 6 6 6 7 7 21 5 5 5 10 10 23 1 1 1 9 9 26 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 25 25 4 5 11 5 11 11 2 6 12 6 12 12 7 13 14 13 14 14 9 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 10 23 24 23 24 24 9 26 27 26 27 27 113.3213 111.4119 112.2054 110.2498 110.0793 106.4463 112.7773 108.7934 108.2663 109.3339 110.4605 111.235 111.0096 106.6877 108.0531 111.6309 109.2541 109.6429 109.3728 110.2248 106.58 111.188 110.0765 108.9498 110.4831 109.3192 106.7054 111.2366 108.2709 109.9003 110.1646 110.1645 106.9939 111.3282 110.2605 109.0871 110.0941 109.0687 106.886 111.2416 110.0172 109.3344 110.2269 109.1186 106.7905 110.3647 110.6586 109.6083 109.6858 108.571 107.8913 109.4917 112.3039 108.6919 108.3332 110.3577 107.6479 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 10 10 10 25 25 25 3 3 3 25 25 25 4 4 4 5 5 5 11 11 11 3 3 3 5 5 5 11 11 11 3 3 3 4 4 4 11 11 11 1 1 1 2 2 2 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 3 3 3 3 3 3 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 2 6 12 2 6 12 9 26 27 9 26 27 1 6 12 1 6 12 1 6 12 7 13 14 7 13 14 7 13 14 9 15 16 9 15 16 9 15 16 8 17 18 8 17 18 8 17 18 8 19 20 8 19 20 8 19 20 10 23 24 10 23 24 10 23 24 7 21 22 7 21 22 7 21 22 6 21 22 6 21 22 6 21 22 1 26 27 1 26 27 1 26 -60.7921 176.7662 56.7771 171.5376 49.0959 -70.8932 60.7727 -59.6145 -178.6082 -171.9713 67.6414 -51.3522 -178.9449 -56.8324 60.6641 56.0105 178.123 -64.3805 -61.1097 61.0029 178.4994 56.0806 -65.0172 178.5204 179.5707 58.473 -57.9894 -60.2983 178.604 62.1415 -54.2178 -176.9869 66.3289 -177.8025 59.4284 -57.2557 61.764 -61.0051 -177.6893 178.2195 57.0368 -59.5048 56.765 -64.4177 179.0407 -59.8961 178.9213 62.3796 -55.0833 -177.5815 65.33 65.9454 -56.5528 -173.6413 -177.1889 60.3128 -56.7757 54.2671 175.8661 -65.2618 176.8018 -61.5993 57.2728 -66.0615 55.5375 174.4096 -55.2814 -177.7204 65.3017 64.7861 -57.6529 -174.6308 -177.4041 60.1569 -56.821 54.2347 176.5525 -66.4755 176.8287 -60.8534 56.1186 -66.1894 56.1284 173.1005 -55.9403 66.839 -175.5408 -178.1137 -55.3344 62.2858 64.2144 -173.0062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 122.10300000000001 AuxInfo=1/0/N:7,8,9,4,5,6,10,2,3,1/rA:27NCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s5;s1s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.475017 0.000000 1.468231 1.541457 0.000000 3.827626 1.533500 2.529594 0.000000 2.922777 1.532754 2.523232 2.531973 0.000000 2.457271 2.526921 1.534463 2.957264 3.883235 0.000000 4.308272 2.526914 2.957117 1.527731 3.889396 2.530531 0.000000 3.814995 2.954401 2.526843 2.530109 4.377636 1.528394 1.526308 0.000000 2.475358 2.509954 2.902739 3.877756 1.526675 4.325747 5.035893 5.240016 0.000000 1.463770 2.904678 2.421557 4.319971 2.523998 3.772861 5.199877 4.947887 1.527388 0.000000 2.717772 1.100221 2.162541 2.143169 2.143097 2.760957 2.762936 3.308853 2.762786 3.280305 0.000000 2.096982 2.170266 1.099436 2.776469 2.774551 2.143735 3.319162 2.765937 3.264838 2.659147 3.070769 0.000000 4.161977 2.169559 2.813319 1.097450 2.760582 3.382020 2.155379 2.826977 4.157807 4.491296 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-0.16921 -0.50446 1.23298 0.26062 0.48150 -0.67188 0.33918 -0.54551 -1.52433 -0.23091 0.10781 -0.24305 0.76556 -0.35758 -0.36926 -0.15447 1.41964 0.81996 -0.97125 -0.03949 0.30837 -0.84000 -0.16385 -1.11626 -0.09847 0.21845 -1.64320 -1.52686 -0.26641 -1.07244 -0.11194 -0.47128 -0.83927 -0.45590 -0.67926 -0.15715 0.91788 0.69099 0.19149 0.96355 1.59303 1.75780 -0.14224 0.25665 1.82709 0.88388 -0.25141 -0.98791 0.72165 0.26764 -0.39863 0.55412 0.58914 -0.10294 -0.05034 -0.05940 -0.01037 -0.05445 0.01612 0.00978 0.07285 0.02657 -0.00591 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15937 0.83088 0.83484 0.80204 0.90564 0.92936 1.21370 0.06592 0.10976 0.44137 1.17428 0.81409 0.72487 0.52343 0.87058 0.86391 0.90438 0.00283 -0.01708 0.11863 1.17433 0.81407 0.73011 0.54698 0.83015 0.87405 0.90232 -0.01350 0.07072 0.17317 1.17425 0.81418 0.72279 0.62971 0.86904 0.90035 0.91019 0.08268 0.17586 0.21338 1.17425 0.81417 0.72313 0.62894 0.87097 0.89798 0.91113 0.08342 0.19566 0.20966 1.17425 0.81415 0.72433 0.62348 0.86657 0.89493 0.91852 0.10039 0.15659 0.20826 1.17425 0.81422 0.72415 0.60599 0.89342 0.87299 0.91135 0.13548 0.07935 0.20183 1.17425 0.81424 0.72446 0.60342 0.89167 0.87486 0.91094 0.13850 0.08105 0.19055 1.17425 0.81421 0.72555 0.59751 0.89480 0.86707 0.91886 0.14762 0.05222 0.18615 1.17428 0.81422 0.73314 0.61266 0.84998 0.88600 0.91737 0.11530 0.13718 0.21150 0.51835 0.24950 0.52366 0.27618 0.51880 0.27920 0.51979 0.27689 0.52026 0.26158 0.51852 0.28085 0.51565 0.26150 0.52020 0.29566 0.52024 0.28074 0.51894 0.27911 0.52012 0.27624 0.51922 0.28509 0.51866 0.28966 0.51665 0.27060 0.51553 0.24242 0.52249 0.29932 0.52187 0.26122 -0.0744 -0.0187 1.0550 1.0578 -62.3547 -61.5987 -63.8684 -0.0538 1.5710 2.6616 0.2526 1.0086 -1.2612 -0.0538 1.5710 2.6616 7.4376 9.6488 -2.1851 3.2447 2.4629 -0.3501 -1.8050 -1.9880 2.0359 3.1601 -1372.5343 -578.2397 -147.2607 7.8002 -3.1890 12.3969 11.2407 -1.7840 -0.1411 -325.9021 -258.4042 -130.1473 -2.8264 3.1897 -2.8103 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 0 122.10300000000001 AuxInfo=1/0/N:7,8,9,4,5,6,10,2,3,1/rA:27NCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s5;s1s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.476606 0.000000 1.482811 1.552571 0.000000 3.843522 1.546541 2.542514 0.000000 2.902805 1.547618 2.540757 2.576852 0.000000 2.485526 2.551030 1.542681 2.977822 3.914692 0.000000 4.344424 2.559480 2.982964 1.547489 3.948175 2.554861 0.000000 3.857806 2.993601 2.549580 2.556899 4.434607 1.546618 1.548986 0.000000 2.471370 2.553191 2.952212 3.942565 1.546955 4.376742 5.111887 5.317599 0.000000 1.481939 2.954144 2.476842 4.383004 2.537720 3.830694 5.280816 5.025665 1.544156 0.000000 2.685898 1.111590 2.150192 2.176022 2.170061 2.753212 2.793325 3.333408 2.789584 3.309990 0.000000 2.162314 2.163772 1.125858 2.747484 2.777556 2.173454 3.317900 2.772606 3.332084 2.743205 3.065442 0.000000 4.171280 2.181596 2.816944 1.111020 2.807410 3.395251 2.183966 2.845191 4.226734 4.543866 3.093850 2.553395 0.000000 4.652771 2.184684 3.505139 1.108410 2.808653 3.983469 2.192997 3.518782 4.253087 5.017263 2.521175 3.761606 1.779254 0.000000 3.902046 2.190853 3.506602 2.826819 1.107934 4.731363 4.262362 5.066415 2.195471 3.504854 2.512766 3.791714 3.158365 2.604673 0.000000 3.337996 2.178944 2.821700 2.793465 1.111508 4.244268 4.228993 4.603861 2.183167 2.824202 3.087222 2.592554 2.564266 3.117482 1.780715 0.000000 2.692164 2.806791 2.163522 3.383688 4.207414 1.108484 2.843759 2.191514 4.514213 4.101394 2.547059 3.085521 4.070765 4.209930 4.898454 4.780585 0.000000 2.737873 3.514530 2.185876 3.986382 4.720980 1.110109 3.518344 2.192731 4.979477 4.109998 3.765316 2.519870 4.225559 5.035145 5.639743 4.931193 1.783361 0.000000 5.396201 3.519481 3.982393 2.192811 4.761737 3.514748 1.107553 2.191998 6.052637 6.274790 3.812912 4.124631 2.503126 2.538984 4.954653 4.900315 3.858202 4.358994 0.000000 4.549785 2.839120 3.406945 2.179257 4.267777 2.840310 1.109672 2.180331 5.289148 5.559578 2.618125 4.025371 3.094565 2.499311 4.454305 4.791469 2.680235 3.851071 1.781019 0.000000 4.666087 3.992604 3.508775 3.517129 5.483052 2.188658 2.193430 1.107192 6.303751 5.951434 4.144102 3.791041 3.857383 4.360291 6.073864 5.704427 2.516389 2.533259 2.540737 2.495725 0.000000 4.194309 3.418710 2.832167 2.845755 4.648148 2.181898 2.181173 1.109934 5.595774 5.204823 4.036618 2.591539 2.684352 3.855241 5.345195 4.548211 3.101975 2.502683 2.494690 3.091827 1.779838 0.000000 3.430269 3.517625 3.948082 4.763111 2.197317 5.425542 6.057447 6.314400 1.107411 2.182397 3.815068 4.135376 4.904950 4.953940 2.556387 2.501721 5.614706 5.979696 6.932301 6.283714 7.333552 6.495575 0.000000 2.737751 2.837233 3.367080 4.276525 2.183578 4.568376 5.293318 5.583542 1.107037 2.167669 2.618737 4.026711 4.802136 4.471496 2.512526 3.097044 4.431940 5.228896 6.284572 5.236677 6.471811 6.055394 1.790290 0.000000 1.030219 3.387710 2.091760 4.617161 3.889312 2.635293 4.899971 4.104960 3.387308 2.100352 3.590728 2.549538 4.864551 5.517692 4.916393 4.194670 2.884858 2.451057 5.923422 5.130559 4.770781 4.365974 4.243989 3.644413 0.000000 2.171363 3.380388 2.779208 4.584451 2.819943 4.184132 5.557897 5.217987 2.175094 1.121321 4.017870 2.568902 4.468753 5.275843 3.832424 2.647250 4.703991 4.344544 6.451848 6.033200 6.195196 5.156504 2.471860 3.084063 2.551218 0.000000 2.114171 3.948954 3.417098 5.430057 3.501976 4.598173 6.256188 5.927176 2.189904 1.105934 4.113524 3.744809 5.643198 6.030381 4.353817 3.842509 4.724021 4.735416 7.284862 6.438221 6.775539 6.155465 2.540786 2.478950 2.390180 1.797880 0.000000 2.4141975 1.0160805 0.7656168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 134 134 134 134 134 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 21997 LenC2= 4358 LenP2D= 15612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.18D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 133 133 133 133 134 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -407.068372238131 -407.137112447664 -0.068740209533 -407.331213296351 -0.194100848687 -407.332170026507 -0.000956730156 -407.334164825366 -0.001994798859 -407.334204048811 -0.000039223444 -407.334211934884 -0.000007886073 -407.333878590223 0.000333344661 -407.333879106263 -0.000000516040 -407.333879103850 0.000000002413 -407.333879119218 -0.000000015368 -407.333879119653 -0.000000000435 -407.333879119713 -0.000000000059 -407.333879119712 0.000000000001 -407.333879120 14 4.056780556424e+02 -2.113200366884e+03 7.164787096320e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214735. IVT= 74080 IEndB= 74080 NGot= 939524096 MDV= 898539482 LenX= 898539482 LenY= 898521085 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. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.92775033e-02 -7.34523969e-03 4.15087272e-01 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 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000786044 -0.002439958 -0.011021989 0.000318552 -0.005883906 0.007389296 -0.007610551 0.004922627 -0.014202703 -0.001199454 0.002222805 -0.001932055 0.000768250 0.001789183 -0.002745060 -0.001317337 -0.000874836 0.001096942 -0.003696408 -0.002999524 0.000542216 -0.002938136 0.002471815 0.000712636 0.003186810 -0.001858702 -0.000392475 0.008924080 0.001866934 -0.005350551 0.000521470 0.004427833 -0.006462992 -0.003634049 -0.006682628 0.015395323 0.001063972 -0.000851363 0.008123666 0.001649264 -0.007334137 -0.002152896 -0.000903859 -0.007237809 -0.002153435 -0.001590978 -0.000810502 0.008211890 0.003696960 -0.000208506 -0.006161284 0.001649653 0.008158596 0.002525927 -0.006991262 -0.003583545 0.001608683 -0.000480358 -0.000130005 -0.007967996 -0.006306126 0.004063296 -0.001451230 -0.000962923 -0.000063185 0.008240725 0.007345794 -0.001585649 0.002744591 0.000100768 0.001909066 -0.006458292 -0.001573866 0.011149836 -0.001312459 0.003331828 -0.004699394 0.015518750 0.005861864 0.004261660 -0.002345228 0.015518750 0.005278230 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -407.340143566037 -407.340163656313 -0.000020090276 -407.340162548952 0.000001107361 -407.340164959284 -0.000002410332 -407.340164973288 -0.000000014004 -407.340164976540 -0.000000003252 -407.340164976598 -0.000000000059 -407.340164976604 -0.000000000005 -407.340164977 8 4.050791007589e+02 -2.100751320546e+03 7.106441969208e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214735. IVT= 74080 IEndB= 74080 NGot= 939524096 MDV= 898539482 LenX= 898539482 LenY= 898521085 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. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.12997 -0.11280 -0.02129 1.18947 -0.68860 0.18140 -0.20374 0.12691 0.58164 0.67068 -0.17323 -0.24302 -0.40928 -0.35149 0.15667 0.26898 0.36090 -0.20201 -0.05904 0.09342 -1.19248 0.29601 -0.43946 -0.56312 -0.68497 -0.09949 -1.42872 0.21320 0.03216 0.13365 -0.72926 -0.16819 -0.17268 -0.01155 0.94271 0.85166 -1.52142 -0.30162 0.60488 0.56204 -0.21054 1.12733 -0.07780 0.13253 -1.59984 -1.52476 0.08937 -1.03056 -0.27051 -0.55271 -0.69852 -0.38410 -0.76410 -0.34229 1.03566 -0.96379 0.15376 0.72880 -1.21910 1.70752 -0.72482 0.35838 2.05916 -0.25062 0.24129 -0.71859 -0.75623 -0.39030 -0.34438 0.51995 0.75812 -0.09623 -0.05511 -0.05653 -0.01380 -0.04976 -0.01490 -0.03602 0.06920 0.02580 -0.01429 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15937 0.83095 0.82992 0.80510 0.89766 0.92848 1.21300 0.07916 0.12331 0.46038 1.17433 0.81410 0.72443 0.53174 0.86115 0.85900 0.89784 0.00629 -0.02280 0.12519 1.17439 0.81409 0.72901 0.55041 0.81904 0.86837 0.89234 -0.01672 0.05830 0.17942 1.17430 0.81420 0.72129 0.64627 0.86018 0.89383 0.90240 0.08550 0.17601 0.20028 1.17430 0.81419 0.72189 0.64440 0.86109 0.89182 0.90266 0.08349 0.19864 0.19253 1.17429 0.81418 0.72284 0.63868 0.85977 0.88850 0.91201 0.09989 0.15728 0.20038 1.17431 0.81425 0.72279 0.62514 0.88519 0.86264 0.90349 0.13530 0.08227 0.19457 1.17431 0.81426 0.72315 0.62199 0.88265 0.86548 0.90349 0.13819 0.08361 0.18382 1.17430 0.81422 0.72507 0.61125 0.88507 0.85951 0.91144 0.14722 0.05060 0.18487 1.17435 0.81426 0.73166 0.62933 0.83550 0.87890 0.90673 0.11034 0.13467 0.20965 0.51360 0.27135 0.51300 0.31052 0.51300 0.29416 0.51458 0.28844 0.51509 0.27416 0.51254 0.29748 0.51122 0.27476 0.51448 0.30505 0.51512 0.29164 0.51359 0.29030 0.51516 0.28686 0.51363 0.29496 0.51391 0.30138 0.51240 0.27895 0.50770 0.24654 0.51230 0.31631 0.51708 0.27450 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 N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.327324 0.028732 -0.068641 -0.474263 -0.485018 -0.467821 -0.399948 -0.390960 -0.363562 -0.425405 0.215046 0.176477 0.192838 0.196978 0.210747 0.189979 0.214013 0.180463 0.193237 0.196104 0.197979 0.191416 0.184714 0.208648 0.245763 0.171390 0.208414 0.00000 -3.86816953e-02 6.55010835e-02 3.35546191e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0983 0.1665 0.8529 0.8745 -62.3191 -61.4035 -64.2513 0.2086 1.2670 1.8694 0.3388 1.2545 -1.5933 0.2086 1.2670 1.8694 7.4660 11.7066 -2.9072 3.7706 3.2025 -0.5279 -1.8786 -1.7399 0.2737 2.1339 -1408.0609 -578.4237 -151.2534 9.9518 -3.6699 14.9622 7.4993 -2.3197 -0.9177 -333.2416 -267.1717 -132.8671 -3.6179 0.9646 -2.5301 0 -407.340165 8.088E-9 1.13E-4 0.2519194,0.9326579,-1.1845773,0.1551259,0.9419589,1.3898331 C01 [X(C9H17N1)] -0.0386817 0.0655011 0.3355462 @ -0.000031934 -0.000123121 0.000545872 -0.000039538 0.000093615 -0.000010206 0.000397269 0.000166491 -0.000269078 0.000049675 -0.000007487 0.000088570 -0.000079996 -0.000019806 0.000099508 0.000039679 -0.000076420 -0.000026309 0.000001797 0.000080871 0.000014607 -0.000026018 -0.000084743 0.000001081 0.000040851 0.000137939 0.000027814 -0.000405214 0.000064489 -0.000347571 -0.000001745 -0.000043870 0.000026481 -0.000056828 0.000006698 -0.000007723 -0.000013051 -0.000017394 -0.000031156 -0.000008106 0.000010301 -0.000021550 0.000003519 -0.000001734 -0.000036540 0.000018605 -0.000030973 -0.000019317 -0.000039518 0.000034244 0.000022606 -0.000020101 0.000026552 0.000012814 -0.000016374 0.000012298 0.000011308 -0.000026641 -0.000022259 -0.000002838 -0.000010028 0.000003975 -0.000018593 -0.000019133 0.000022314 -0.000005758 -0.000002815 0.000008158 0.000016010 0.000044458 -0.000042570 -0.000014084 0.000020080 -0.000162983 -0.000137686 0.000083818 0.000007301 0.000055423 0.000097292 -0.000041884 0.000026317 122.10300000000001 AuxInfo=1/0/N:7,8,9,4,5,6,10,2,3,1/rA:27NCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s5;s1s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000066078 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.10300000000001 0 1 AuxInfo=1/0/N:7,8,9,4,5,6,10,2,3,1/rA:27NCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s5;s1s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30144.inp" -scrdir="/scratch/" chk=000066078-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066078 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000552 0.000114 0.007671 0.001998 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.937206e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 577.6878776156 134 308 134 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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 0 122.10300000000001 AuxInfo=1/0/N:7,8,9,4,5,6,10,2,3,1/rA:27NCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s5;s1s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.476606 0.000000 1.482811 1.552571 0.000000 3.843522 1.546541 2.542514 0.000000 2.902805 1.547618 2.540758 2.576852 0.000000 2.485526 2.551030 1.542680 2.977821 3.914691 0.000000 4.344424 2.559481 2.982964 1.547489 3.948176 2.554860 0.000000 3.857806 2.993602 2.549580 2.556899 4.434607 1.546619 1.548985 0.000000 2.471370 2.553191 2.952212 3.942565 1.546955 4.376741 5.111888 5.317599 0.000000 1.481939 2.954143 2.476842 4.383004 2.537719 3.830693 5.280816 5.025665 1.544156 0.000000 2.685898 1.111590 2.150192 2.176022 2.170060 2.753212 2.793326 3.333409 2.789584 3.309989 0.000000 2.162314 2.163771 1.125858 2.747483 2.777556 2.173454 3.317899 2.772606 3.332084 2.743205 3.065441 0.000000 4.171280 2.181596 2.816944 1.111020 2.807410 3.395251 2.183967 2.845191 4.226734 4.543865 3.093849 2.553395 0.000000 4.652770 2.184683 3.505138 1.108410 2.808653 3.983469 2.192997 3.518781 4.253087 5.017262 2.521175 3.761605 1.779253 0.000000 3.902047 2.190852 3.506602 2.826819 1.107934 4.731363 4.262362 5.066415 2.195472 3.504854 2.512765 3.791714 3.158364 2.604672 0.000000 3.337995 2.178944 2.821700 2.793464 1.111508 4.244267 4.228993 4.603860 2.183167 2.824201 3.087222 2.592554 2.564265 3.117481 1.780715 0.000000 2.692164 2.806791 2.163521 3.383688 4.207413 1.108484 2.843759 2.191515 4.514212 4.101394 2.547058 3.085520 4.070765 4.209930 4.898454 4.780584 0.000000 2.737873 3.514530 2.185875 3.986381 4.720979 1.110109 3.518344 2.192731 4.979477 4.109998 3.765315 2.519870 4.225559 5.035144 5.639743 4.931193 1.783361 0.000000 5.396201 3.519481 3.982393 2.192811 4.761737 3.514748 1.107553 2.191998 6.052637 6.274789 3.812912 4.124630 2.503126 2.538983 4.954652 4.900314 3.858202 4.358994 0.000000 4.549785 2.839120 3.406945 2.179257 4.267776 2.840310 1.109672 2.180331 5.289148 5.559577 2.618125 4.025370 3.094565 2.499311 4.454304 4.791469 2.680235 3.851070 1.781019 0.000000 4.666087 3.992605 3.508775 3.517129 5.483053 2.188659 2.193430 1.107193 6.303751 5.951435 4.144103 3.791042 3.857384 4.360291 6.073864 5.704428 2.516389 2.533259 2.540737 2.495726 0.000000 4.194309 3.418710 2.832166 2.845755 4.648148 2.181898 2.181172 1.109933 5.595773 5.204822 4.036618 2.591539 2.684352 3.855240 5.345195 4.548211 3.101975 2.502683 2.494690 3.091827 1.779839 0.000000 3.430269 3.517625 3.948082 4.763111 2.197317 5.425542 6.057448 6.314401 1.107411 2.182398 3.815068 4.135376 4.904950 4.953940 2.556388 2.501721 5.614705 5.979696 6.932301 6.283714 7.333553 6.495575 0.000000 2.737750 2.837232 3.367080 4.276525 2.183577 4.568375 5.293318 5.583543 1.107036 2.167669 2.618737 4.026710 4.802135 4.471495 2.512526 3.097044 4.431939 5.228896 6.284572 5.236676 6.471811 6.055393 1.790290 0.000000 1.030219 3.387710 2.091759 4.617160 3.889311 2.635293 4.899971 4.104960 3.387308 2.100352 3.590728 2.549538 4.864551 5.517691 4.916393 4.194669 2.884858 2.451056 5.923421 5.130558 4.770781 4.365973 4.243989 3.644413 0.000000 2.171363 3.380388 2.779208 4.584451 2.819943 4.184131 5.557897 5.217988 2.175093 1.121320 4.017869 2.568903 4.468753 5.275842 3.832424 2.647250 4.703991 4.344544 6.451848 6.033200 6.195196 5.156504 2.471861 3.084063 2.551218 0.000000 2.114171 3.948953 3.417099 5.430057 3.501976 4.598173 6.256188 5.927176 2.189903 1.105935 4.113523 3.744809 5.643198 6.030381 4.353818 3.842509 4.724021 4.735416 7.284861 6.438221 6.775540 6.155465 2.540786 2.478950 2.390181 1.797880 0.000000 C9H17N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:7,8,9,4,5,6,10,2,3,1/rA:27NCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s5;s1s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4141980 1.0160804 0.7656168 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 21997 LenC2= 4358 LenP2D= 15612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.18D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 134 134 134 134 134 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -407.093944282370 -407.155564656531 -0.061620374161 -407.337436120964 -0.181871464433 -407.338157404805 -0.000721283841 -407.340362138445 -0.002204733639 -407.340403130293 -0.000040991848 -407.340411071288 -0.000007940995 -407.340166542477 0.000244528811 -407.340166926175 -0.000000383698 -407.340166921850 0.000000004325 -407.340166936984 -0.000000015134 -407.340166937228 -0.000000000244 -407.340166937269 -0.000000000041 -407.340166937280 -0.000000000011 -407.340166937 14 4.050790914353e+02 -2.100751354885e+03 7.106442188967e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214963. IVT= 74308 IEndB= 74308 NGot= 939524096 MDV= 898539254 LenX= 898539254 LenY= 898520857 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. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. MDV= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42148488. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 4.41D-15 1.19D-09 XBig12= 8.60D+01 2.78D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 4.41D-15 1.19D-09 XBig12= 3.71D+00 3.65D-01. 81 vectors produced by pass 2 Test12= 4.41D-15 1.19D-09 XBig12= 5.16D-03 6.52D-03. 81 vectors produced by pass 3 Test12= 4.41D-15 1.19D-09 XBig12= 1.29D-06 1.13D-04. 33 vectors produced by pass 4 Test12= 4.41D-15 1.19D-09 XBig12= 3.24D-11 4.86D-07. 3 vectors produced by pass 5 Test12= 4.41D-15 1.19D-09 XBig12= 2.10D-15 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 360 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.191 -0.236 98.744 -0.244 0.219 81.651 157.392 0.120 153.440 0.141 1.878 149.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT990.600S 2017-05-31T01:51:01.000+02:00 -13.96719 -9.91116 -9.90817 -9.88479 -9.88415 -9.88301 -9.88195 -9.88114 -9.88107 -9.88092 -0.81739 -0.73517 -0.70056 -0.65892 -0.64724 -0.57021 -0.53983 -0.53458 -0.48853 -0.48482 -0.43405 -0.40442 -0.39942 -0.38413 -0.38053 -0.37469 -0.34682 -0.33650 -0.33412 -0.31545 -0.30551 -0.29362 -0.28743 -0.28088 -0.27236 -0.26461 -0.24586 -0.24133 -0.15866 0.07505 0.09021 0.10269 0.10631 0.11181 0.11759 0.12738 0.14007 0.14079 0.14895 0.15244 0.16024 0.17962 0.18197 0.18852 0.19360 0.19759 0.19803 0.20378 0.20712 0.21618 0.21897 0.22981 0.23632 0.24359 0.24936 0.25779 0.27572 0.28613 0.30337 0.31221 0.32315 0.33652 0.34365 0.35203 0.36081 0.37401 0.37912 0.39172 0.39705 0.42483 0.44195 0.45998 0.47206 0.47557 0.49412 0.50150 0.50912 0.53298 0.55147 0.55695 0.57484 0.62149 0.70617 0.73053 0.75816 0.80701 0.84028 0.85828 0.88433 0.92059 0.95287 0.97034 0.98554 1.00213 1.00855 1.02267 1.07163 1.09282 1.10503 1.12350 1.13733 1.15128 1.17358 1.17801 1.19042 1.19934 1.20428 1.20709 1.24906 1.40034 1.42518 1.46382 1.49275 1.60005 22.46129 22.55956 22.60306 22.61307 22.64522 22.68019 22.69440 22.70303 22.71196 31.55146 1-A. 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 N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.327335 0.028778 -0.068605 -0.474295 -0.485060 -0.467852 -0.399933 -0.390952 -0.363530 -0.425426 0.215036 0.176470 0.192845 0.196981 0.210749 0.189986 0.214020 0.180466 0.193235 0.196102 0.197976 0.191415 0.184711 0.208644 0.245765 0.171395 0.208415 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N C C C C C C C C C -0.081570 0.243814 0.107865 -0.084469 -0.084325 -0.073367 -0.010596 -0.001561 0.029825 -0.045616 0.00000 3.71584009e-02 -6.85609765e-02 3.35109093e-01 1.14191266e+02 -2.35841366e-01 9.87441423e+01 -2.43839835e-01 2.19017286e-01 8.16514690e+01 -16.6889 -0.0008 -0.0006 -0.0004 17.6086 21.1417 126.8326 135.7119 222.0510 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 126.7956 135.7087 222.0375 288.4501 293.5717 339.0244 355.5878 399.3481 405.6304 433.9586 492.2010 524.1181 546.7432 685.1667 762.0755 823.7120 829.7973 841.1718 870.5568 887.8740 895.0287 910.1783 981.9159 988.8628 1018.6820 1042.7824 1054.1560 1071.0807 1105.6461 1109.3136 1132.4918 1147.8439 1156.8094 1167.6750 1173.5582 1235.6173 1236.1911 1249.4922 1258.6734 1283.1514 1299.2194 1306.3948 1325.4713 1329.0230 1332.6523 1335.8626 1340.8013 1344.9321 1352.2161 1376.6977 1446.5593 1454.0966 1458.8123 1461.5178 1464.6306 1467.8693 1471.7870 1475.2062 2792.5099 2840.4015 2950.1467 2952.2734 2960.6291 2964.3265 2966.6259 2969.2803 2984.0909 3013.5713 3020.5405 3022.1254 3027.6924 3029.4779 3040.3897 3049.6525 3420.9778 2.4693 2.5199 2.0202 1.9211 2.8207 1.6841 1.9777 3.7247 3.8431 3.2126 2.5133 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