Gaussian 09 GINC-KIMIK2070 CBGUSER 000188107 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 253.21130319999986 0 1 AuxInfo=1/0/N:10,9,17,18,15,8,7,14,16,13,12,11,2,5,4,6,3,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30S1FO1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s1s4s6;s3s5s6;s6;s13;s13;s2s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17552.inp" -scrdir="/scratch/" chk=000188107.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000188107 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 32 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R29 R30 R31 R32 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 14 14 15 15 16 17 17 18 11 16 12 5 7 11 8 12 11 12 13 9 19 20 10 21 22 10 23 24 25 26 14 15 16 27 17 28 18 18 29 30 1.6365 1.3332 1.201 1.4323 1.4906 1.4019 1.4953 1.4471 1.4213 1.4542 1.4441 1.5373 1.1139 1.1169 1.5372 1.1124 1.1155 1.5343 1.1077 1.1094 1.1073 1.1098 1.4056 1.4037 1.3952 1.0922 1.3987 1.0919 1.3987 1.3973 1.0916 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 4 4 8 11 11 12 4 4 4 9 9 19 5 5 5 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 1 1 4 3 3 5 6 6 14 13 13 16 13 13 17 2 2 14 15 15 18 16 16 17 4 4 4 5 5 5 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 11 11 8 12 12 12 13 13 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 4 6 6 5 6 6 14 15 15 16 27 27 17 28 28 14 18 18 18 29 29 17 30 30 115.1839 109.2439 125.6869 113.7957 106.9774 121.0944 110.0624 125.9882 123.9485 108.3641 110.7742 107.6061 111.1531 111.2641 107.6324 108.1405 111.927 106.6567 110.896 111.422 107.7479 111.4374 109.1997 109.8372 110.2686 109.9747 105.9742 111.197 109.3817 109.7764 110.3471 109.9108 106.098 124.877 128.8688 106.1424 127.0358 128.0109 104.6251 118.1197 120.4866 121.3864 117.0534 121.476 121.4642 119.2445 121.0944 119.6592 118.1313 118.4317 123.4369 121.1038 119.2854 119.6106 117.7627 121.286 120.9513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 11 5 5 5 11 11 11 5 5 7 7 4 4 4 12 12 12 4 4 8 8 12 12 13 13 11 11 13 13 11 11 12 12 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 6 6 15 15 6 6 14 14 13 13 27 27 13 13 28 28 2 2 14 14 15 15 29 29 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 12 8 12 9 19 20 9 19 20 1 6 1 6 10 21 22 10 21 22 3 6 3 6 1 4 1 4 3 5 3 5 14 15 14 15 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 16 27 16 27 17 28 17 28 2 18 2 18 18 29 18 29 17 30 17 30 16 30 16 30 -57.583 165.9667 154.5373 18.087 53.993 -68.1878 174.4074 -164.1807 73.6385 -43.7663 168.7658 -14.7895 25.0934 -158.4619 55.4128 -67.0317 175.3597 -174.8984 62.6571 -54.9515 172.6037 -13.5859 40.0116 -146.178 -177.7681 5.9784 2.5598 -173.6938 178.5616 4.833 -1.7582 -175.4868 -141.4222 39.55 38.9491 -140.0788 -52.7769 -174.8379 69.35 69.1722 -52.8888 -168.701 -170.8873 67.0517 -48.7604 -54.8243 -176.9498 67.0194 68.2486 -53.8769 -169.9077 -171.7322 66.1423 -49.8884 56.0025 177.5665 -65.763 177.4439 -60.9922 55.6784 -66.0449 55.519 172.1895 -179.9458 -0.8587 -0.9272 178.1599 -179.6448 -0.1486 1.3596 -179.1441 -179.8823 0.0017 1.0304 -179.0856 -0.8621 179.2918 179.6343 -0.2118 -179.6487 0.289 0.4676 -179.5947 -0.0259 -179.9638 179.8197 -0.1183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 9316 NPrTT= 47384 LenC2= 8216 LenP2D= 26813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.83D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00404 0.00534 0.00563 0.00913 0.01076 0.01152 0.01190 0.01532 0.01882 0.02026 0.02077 0.02084 0.02100 0.02113 0.02119 0.02122 0.02134 0.02183 0.02769 0.02997 0.04328 0.04369 0.04668 0.04881 0.05178 0.05721 0.06002 0.07157 0.07903 0.08000 0.08684 0.08963 0.09111 0.10827 0.12060 0.15944 0.16005 0.16008 0.16023 0.17023 0.17607 0.20323 0.22008 0.22284 0.23505 0.23586 0.24272 0.24910 0.25007 0.25040 0.25217 0.26799 0.27895 0.28084 0.29722 0.31890 0.32045 0.32181 0.32214 0.32377 0.32623 0.32663 0.32839 0.32883 0.33134 0.33437 0.34542 0.34634 0.34766 0.34981 0.37142 0.38397 0.39325 0.40144 0.41479 0.42014 0.43189 0.45272 0.45754 0.45923 0.46161 0.48643 0.52150 0.99916 RFO step: Lambda=-1.78039194D-06. 1 2 3 0.00216168 0.00000307 0.00000000 0.00000297 0.00000228 0.00000228 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 3.21930 2.66386 2.37110 2.69674 2.78454 2.62231 2.78444 2.64148 2.68798 2.72270 2.71467 2.91601 2.09714 2.08247 2.91425 2.09769 2.08290 2.92643 2.08693 2.09207 2.08710 2.09166 2.67520 2.67555 2.64965 2.06275 2.66634 2.06284 2.65371 2.67032 2.06817 2.06606 2.06417 1.91714 2.20452 2.08109 1.90319 2.18772 1.94082 2.20385 2.13852 1.91599 1.90666 1.85871 1.93174 1.96627 1.88223 1.90884 1.91640 1.86056 1.92550 1.96395 1.88724 1.93680 1.89396 1.91213 1.92883 1.91579 1.87515 1.92644 1.89937 1.91260 1.92970 1.91763 1.87733 2.18398 2.26772 1.83000 2.21388 2.24681 1.82233 2.07399 2.10262 2.10648 2.05388 2.12753 2.10156 2.08556 2.09354 2.10398 2.05757 2.06893 2.15667 2.11310 2.08389 2.08618 2.05060 2.10039 2.13219 -0.74348 2.86136 2.82844 0.15009 0.76716 -1.35405 2.90065 -2.88302 1.27895 -0.74953 2.96349 -0.12432 0.29533 -2.79248 0.78715 -1.32798 2.91486 -2.89878 1.26926 -0.77108 3.01779 -0.10564 0.37463 -2.74880 -3.02569 0.05853 0.11590 -3.08306 -3.09317 0.02979 0.04843 -3.11180 -2.44566 0.71142 0.69593 -2.43017 -0.91354 -3.03604 1.20470 1.19257 -0.92993 -2.97238 -2.98171 1.17898 -0.86347 -0.91931 -3.03990 1.19486 1.19030 -0.93028 -2.97872 -2.98357 1.17903 -0.86941 1.02808 3.13058 -1.08309 3.13002 -1.05066 1.01885 -1.08801 1.01449 3.08400 -3.12775 -0.00812 -0.00169 3.11795 3.13758 -0.02030 0.01176 3.13707 3.13887 -0.00890 0.01889 -3.12888 -0.01185 3.13513 -3.13706 0.00992 -3.13896 -0.00133 0.00884 -3.13671 0.00182 -3.13573 3.13802 0.00047 0.00039 0.00007 0.00056 0.00000 0.00002 0.00014 -0.00002 -0.00017 -0.00028 0.00008 -0.00019 0.00002 -0.00002 -0.00007 0.00007 0.00000 -0.00006 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00005 0.00002 0.00007 0.00004 0.00011 0.00002 0.00001 0.00003 0.00003 -0.00003 -0.00003 -0.00004 0.00001 0.00002 0.00008 -0.00022 0.00014 -0.00002 -0.00004 0.00002 0.00003 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00003 -0.00003 -0.00002 0.00003 0.00002 0.00016 -0.00011 -0.00005 0.00005 -0.00003 -0.00003 0.00014 -0.00015 0.00000 0.00008 0.00000 -0.00007 -0.00001 -0.00002 0.00003 0.00004 0.00007 -0.00011 -0.00001 0.00001 0.00000 0.00005 -0.00005 0.00000 -0.00002 -0.00001 0.00003 0.00005 0.00002 0.00001 0.00002 -0.00004 -0.00005 -0.00005 0.00007 -0.00006 0.00011 -0.00001 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00010 0.00005 -0.00008 0.00007 -0.00003 -0.00002 -0.00006 -0.00004 -0.00003 -0.00007 -0.00001 -0.00004 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00003 -0.00002 0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00012 0.00007 -0.00005 0.00019 -0.00004 -0.00001 0.00009 0.00036 0.00019 0.00009 0.00013 0.00000 -0.00003 0.00002 -0.00002 -0.00004 0.00006 0.00003 0.00003 -0.00002 0.00002 -0.00001 0.00011 0.00001 0.00009 -0.00006 0.00002 -0.00003 -0.00001 0.00011 0.00001 -0.00003 0.00011 0.00001 -0.00004 0.00017 -0.00013 -0.00025 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0.00069 0.00072 0.00055 0.00031 -0.00055 -0.00078 -0.00023 -0.00032 -0.00026 -0.00036 0.00001 -0.00007 0.00025 0.00017 -0.00029 0.00007 -0.00019 0.00016 0.00035 -0.00001 0.00043 0.00007 3.21985 2.66339 2.37118 2.69667 2.78458 2.62283 2.78410 2.64107 2.68747 2.72303 2.71435 2.91610 2.09707 2.08218 2.91444 2.09769 2.08267 2.92642 2.08693 2.09206 2.08708 2.09162 2.67529 2.67565 2.64986 2.06282 2.66658 2.06289 2.65409 2.67036 2.06821 2.06621 2.06366 1.91682 2.20340 2.08057 1.90335 2.18741 1.94104 2.20347 2.13868 1.91599 1.90631 1.85882 1.93223 1.96602 1.88222 1.90874 1.91620 1.86082 1.92544 1.96396 1.88733 1.93719 1.89388 1.91187 1.92876 1.91575 1.87520 1.92625 1.89953 1.91230 1.92954 1.91792 1.87754 2.18435 2.26784 1.82974 2.21412 2.24688 1.82205 2.07437 2.10236 2.10636 2.05445 2.12742 2.10111 2.08544 2.09357 2.10405 2.05789 2.06934 2.15594 2.11313 2.08388 2.08616 2.05096 2.10012 2.13210 -0.74614 2.86005 2.83006 0.15306 0.76817 -1.35342 2.90141 -2.88682 1.27478 -0.75357 2.96505 -0.12730 0.30138 -2.79097 0.78952 -1.32536 2.91733 -2.89789 1.27042 -0.77007 3.01798 -0.10718 0.37633 -2.74884 -3.02847 0.06061 0.11420 -3.07991 -3.09529 0.02945 0.04527 -3.11317 -2.44846 0.70755 0.69433 -2.43285 -0.91299 -3.03560 1.20528 1.19299 -0.92962 -2.97193 -2.98113 1.17945 -0.86286 -0.91974 -3.04011 1.19447 1.18953 -0.93085 -2.97945 -2.98427 1.17854 -0.87006 1.02707 3.12954 -1.08380 3.12912 -1.05159 1.01826 -1.08892 1.01355 3.08340 -3.12813 -0.00847 -0.00099 3.11868 3.13813 -0.01999 0.01122 3.13629 3.13864 -0.00922 0.01863 -3.12924 -0.01184 3.13506 -3.13681 0.01008 -3.13925 -0.00126 0.00865 -3.13654 0.00217 -3.13575 3.13845 0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000556 0.000075 0.009325 0.002162 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.960530e-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 R29 R30 R31 R32 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 14 14 15 15 16 17 17 18 11 16 12 5 7 11 8 12 11 12 13 9 19 20 10 21 22 10 23 24 25 26 14 15 16 27 17 28 18 18 29 30 1.7036 1.4097 1.2547 1.4271 1.4735 1.3877 1.4735 1.3978 1.4224 1.4408 1.4365 1.5431 1.1098 1.102 1.5422 1.1101 1.1022 1.5486 1.1044 1.1071 1.1044 1.1069 1.4157 1.4158 1.4021 1.0916 1.411 1.0916 1.4043 1.4131 1.0944 1.0933 -DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 7 4 4 8 11 11 12 4 4 4 9 9 19 5 5 5 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 1 1 4 3 3 5 6 6 14 13 13 16 13 13 17 2 2 14 15 15 18 16 16 17 4 4 4 5 5 5 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 11 11 8 12 12 12 13 13 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 4 6 6 5 6 6 14 15 15 16 27 27 17 28 28 14 18 18 18 29 29 17 30 30 118.2682 109.8439 126.3095 119.2376 109.0449 125.3469 111.2007 126.2713 122.528 109.7781 109.2438 106.4964 110.6805 112.6592 107.8441 109.3687 109.8014 106.6022 110.323 112.5259 108.1308 110.9704 108.516 109.5571 110.5137 109.7665 107.4384 110.3769 108.8256 109.5839 110.5638 109.8721 107.5634 125.1326 129.9309 104.851 126.8462 128.7328 104.4116 118.8306 120.4711 120.6922 117.6787 121.8986 120.4106 119.4937 119.9508 120.5489 117.89 118.5411 123.568 121.0716 119.3983 119.5294 117.4904 120.3435 122.1656 -DE/DX = 0.0|-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 = -0.0002|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 11 11 5 5 5 11 11 11 5 5 7 7 4 4 4 12 12 12 4 4 8 8 12 12 13 13 11 11 13 13 11 11 12 12 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 6 6 15 15 6 6 14 14 13 13 27 27 13 13 28 28 2 2 14 14 15 15 29 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 12 8 12 9 19 20 9 19 20 1 6 1 6 10 21 22 10 21 22 3 6 3 6 1 4 1 4 3 5 3 5 14 15 14 15 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 16 27 16 27 17 28 17 28 2 18 2 18 18 29 18 29 17 30 17 30 16 30 16 -42.5983 163.9439 162.0574 8.5996 43.9548 -77.5814 166.1947 -165.185 73.2787 -42.9451 169.7957 -7.1227 16.9213 -159.9971 45.1006 -76.0879 167.0091 -166.0879 72.7235 -44.1795 172.9066 -6.0526 21.4647 -157.4945 -173.3595 3.3537 6.6404 -176.6464 -177.2254 1.7069 2.7747 -178.293 -140.126 40.7614 39.8739 -139.2387 -52.342 -173.9521 69.024 68.3293 -53.2808 -170.3047 -170.8392 67.5507 -49.4732 -52.6726 -174.1733 68.4602 68.1993 -53.3014 -170.6679 -170.9461 67.5532 -49.8133 58.9045 179.3689 -62.0566 179.3372 -60.1984 58.3761 -62.3385 58.1259 176.7004 -179.2071 -0.4652 -0.0966 178.6454 179.7698 -1.1631 0.6739 179.741 179.8439 -0.5098 1.0823 -179.2714 -0.6788 179.6295 -179.7402 0.5682 -179.8492 -0.076 0.5067 -179.7201 0.1044 -179.6644 179.7956 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 253.21130319999986 AuxInfo=1/0/N:10,9,17,18,15,8,7,14,16,13,12,11,2,5,4,6,3,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30S1FO1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s1s4s6;s3s5s6;s6;s13;s13;s2s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.623715 0.000000 5.077376 4.846724 0.000000 2.695786 6.983948 3.478741 0.000000 3.884230 6.571729 2.372761 1.432286 0.000000 2.759976 4.784460 2.389139 2.256804 2.295932 0.000000 3.257385 8.310819 4.783864 1.490605 2.467856 3.676305 0.000000 5.115647 7.741404 3.055804 2.452717 1.495350 3.647357 2.973429 0.000000 4.653108 9.314886 5.186303 2.455449 2.874805 4.664105 1.537334 2.534289 0.000000 5.475231 8.985342 4.467127 2.861788 2.455680 4.681891 2.538045 1.537187 1.534310 0.000000 1.636532 6.009930 3.520353 1.401882 2.310905 1.421263 2.573946 3.623844 3.797565 4.242454 0.000000 3.956378 5.223980 1.200996 2.314276 1.447078 1.454173 3.681464 2.562262 4.265558 3.831551 2.356393 0.000000 3.298963 3.603477 3.010915 3.657861 3.692644 1.444078 5.037376 4.991973 6.089215 6.110374 2.552924 2.558397 0.000000 4.529343 2.340577 2.994255 4.653841 4.338885 2.444235 6.010592 5.591660 7.011180 6.788751 3.707000 3.030562 1.405568 0.000000 3.238738 4.104859 4.256984 4.355598 4.720666 2.472370 5.652034 5.954828 6.750945 7.009798 3.096601 3.737312 1.403720 2.449730 0.000000 5.413851 1.333239 4.248105 5.947829 5.716911 3.705907 7.299427 6.947680 8.346333 8.170033 4.877129 4.388210 2.388756 1.395226 2.771636 0.000000 4.432154 3.606678 5.213377 5.737774 6.020428 3.745110 7.025972 7.251046 8.146045 8.362925 4.458755 4.909937 2.417658 2.819277 1.398678 2.393617 0.000000 5.413158 2.347229 5.233836 6.438502 6.463425 4.250489 7.772942 7.704988 8.879395 8.898820 5.219935 5.198099 2.806475 2.460391 2.434730 1.398673 1.397286 0.000000 3.596402 8.336654 5.045998 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74101 1.22741 0.97698 1.00897 1.06757 0.82756 1.80846 1.79043 1.79904 0.20947 0.21336 0.21177 0.82628 0.58400 0.69273 0.86621 0.28990 0.75734 1.13091 0.86137 1.02380 0.90524 1.32867 1.26979 1.35087 0.43003 0.40433 0.46486 1.13243 0.85923 0.97337 0.83095 1.25326 1.09810 1.06765 0.37081 0.22507 0.36406 1.15934 0.83084 0.83666 0.73614 0.98347 0.85263 1.18628 0.07539 -0.00215 0.39060 1.15945 0.83069 0.84183 0.78835 0.96258 0.85061 1.17851 0.09585 0.02972 0.39539 1.15920 0.83101 0.82035 0.75475 0.97226 0.96339 1.14618 0.16767 0.07291 0.43419 1.17434 0.81424 0.73520 0.63710 0.76888 0.93951 0.91852 0.01922 0.15998 0.17921 1.17434 0.81422 0.73540 0.64205 0.80618 0.91576 0.90455 0.03314 0.15713 0.17324 1.17426 0.81425 0.72340 0.62597 0.89005 0.86444 0.91727 0.13875 0.06490 0.18603 1.17426 0.81425 0.72291 0.62814 0.87707 0.87191 0.92250 0.11985 0.08124 0.19565 1.17443 0.81421 0.78363 0.46269 0.81365 0.94011 0.80751 0.20917 0.06123 0.23603 1.17440 0.81425 0.78793 0.13828 0.85015 0.87236 0.80423 0.10570 0.09498 0.14872 1.17436 0.81411 0.76632 0.28225 0.78624 0.93648 0.86105 -0.13054 -0.10937 0.06438 1.17427 0.81407 0.74842 0.56132 0.91175 0.91760 0.82996 0.12877 0.21362 0.23511 1.17433 0.81406 0.75322 0.53284 0.93276 0.89505 0.80891 0.09468 0.16869 0.20617 1.17442 0.81395 0.78438 0.26578 0.88988 0.80910 0.83178 -0.05917 0.00764 0.12514 1.17438 0.81413 0.75702 0.50873 0.92301 0.89309 0.80446 -0.04279 0.13228 0.19775 1.17432 0.81414 0.75043 0.54647 0.95115 0.87522 0.82042 0.17031 0.11051 0.20252 0.50792 0.25730 0.50142 0.24182 0.50963 0.26354 0.50553 0.24325 0.51114 0.26123 0.51054 0.27237 0.51140 0.26177 0.51008 0.27135 0.50513 0.19903 0.50959 0.21021 0.51653 0.24723 0.51203 0.22828 -4.9919 0.1631 1.2289 5.1435 -86.8803 -122.8967 -111.3136 10.1539 3.5092 3.5501 20.1499 -15.8665 -4.2834 10.1539 3.5092 3.5501 -33.9142 -65.9754 14.4083 7.4425 7.5971 24.6463 5.7679 -21.4154 13.8363 10.3992 -4932.2551 -1591.5089 -295.5556 153.7969 94.6264 25.8320 53.3414 -16.5691 23.5750 -1131.2901 -965.8452 -299.8080 -7.6548 15.3373 1.6438 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.21130319999986 AuxInfo=1/0/N:10,9,17,18,15,8,7,14,16,13,12,11,2,5,4,6,3,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30S1FO1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s1s4s6;s3s5s6;s6;s13;s13;s2s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.746258 0.000000 5.202651 4.876018 0.000000 2.747478 7.015274 3.515530 0.000000 3.944685 6.580496 2.373122 1.427055 0.000000 2.834818 4.864135 2.431558 2.227265 2.243265 0.000000 3.269076 8.332912 4.812860 1.473514 2.489877 3.641139 0.000000 5.225439 7.732903 3.036860 2.502327 1.473462 3.646446 2.995416 0.000000 4.713996 9.322976 5.182589 2.468025 2.863133 4.638347 1.543088 2.537618 0.000000 5.531411 8.936899 4.452438 2.881398 2.461002 4.648711 2.547491 1.542154 1.548601 0.000000 1.703581 6.090466 3.580317 1.387667 2.303596 1.422418 2.553123 3.661008 3.799467 4.244741 0.000000 4.027385 5.259414 1.254731 2.300471 1.397810 1.440790 3.658895 2.551088 4.234738 3.800116 2.362504 0.000000 3.372027 3.693440 3.007764 3.626057 3.624533 1.436543 5.000275 4.975322 6.063672 6.064224 2.550426 2.522974 0.000000 4.584981 2.408784 3.003835 4.622716 4.292295 2.455416 5.972142 5.554110 6.970438 6.713602 3.715106 3.012666 1.415654 0.000000 3.338430 4.199389 4.244359 4.354971 4.661661 2.476100 5.646786 5.980289 6.773082 7.016712 3.108140 3.713610 1.415840 2.460654 0.000000 5.481760 1.409653 4.237079 5.929926 5.672320 3.723769 7.276019 6.918055 8.322559 8.106751 4.896359 4.371633 2.411249 1.402135 2.789753 0.000000 4.529945 3.696310 5.193749 5.746320 5.969973 3.760603 7.032454 7.276156 8.177499 8.370750 4.482759 4.892418 2.441816 2.833140 1.410964 2.408476 0.000000 5.502989 2.418834 5.214593 6.441388 6.419979 4.273910 7.773225 7.706917 8.891793 8.876254 5.250173 5.184350 2.837443 2.472938 2.458786 1.404285 1.413074 0.000000 3.524747 8.324370 5.102196 2.116774 2.904650 3.969140 1.109761 3.484666 2.195956 2.873400 2.958858 3.992896 5.261640 6.066592 6.025104 7.370658 7.350511 7.967414 0.000000 2.876125 8.766942 5.588696 2.075526 3.367252 4.046193 1.101993 3.947771 2.214886 3.519718 2.727535 4.374479 5.277076 6.400091 5.663374 7.610936 7.030807 7.925194 1.787582 0.000000 5.509208 8.096375 3.351824 2.915622 2.124023 3.962393 3.475915 1.110051 2.855553 2.190790 3.989118 2.957927 5.215477 5.913512 6.047527 7.208004 7.336067 7.869109 4.208289 4.235624 0.000000 6.016877 7.533866 2.766188 3.377421 2.077034 4.060511 3.950233 1.102224 3.511605 2.212584 4.377705 2.726358 5.248959 5.557872 6.393681 6.896636 7.590664 7.832331 4.249037 4.959115 1.791257 0.000000 5.348741 10.260786 6.207847 3.410384 3.882015 5.614621 2.164042 3.501956 1.104356 2.194627 4.668590 5.262328 7.029518 7.924475 7.717157 9.276925 9.118765 9.846425 2.469608 2.586918 3.853690 4.369174 0.000000 4.903940 9.633752 5.407694 2.791845 3.230336 4.852830 2.179551 2.797918 1.107075 2.187092 4.029633 4.493052 6.231261 7.252241 6.783317 8.557236 8.189329 9.009861 3.101179 2.492184 2.666205 3.845452 1.782695 0.000000 6.552984 9.824086 5.157291 3.901477 3.408093 5.623722 3.509881 2.167315 2.195331 1.104444 5.271330 4.670800 7.020842 7.644626 7.956741 9.028463 9.305323 9.808528 3.870348 4.374503 2.468357 2.588970 2.544568 2.521385 0.000000 5.735828 8.867605 4.641181 3.242025 2.779228 4.872083 2.808918 2.178913 2.188287 1.106856 4.503967 4.030785 6.248897 6.743621 7.315723 8.144807 8.629540 9.019318 2.688391 3.856169 3.097964 2.491595 2.523676 3.101766 1.784014 0.000000 5.076609 2.631835 2.537651 4.628626 4.034079 2.705617 5.915078 5.180462 6.796900 6.327392 3.985249 2.784497 2.197425 1.091560 3.459631 2.169553 3.924367 3.452143 5.900465 6.509010 5.674391 5.004747 7.725088 7.188255 7.225272 6.237590 0.000000 2.819210 5.290977 4.717827 4.101631 4.673720 2.705236 5.275180 5.935333 6.395367 6.852953 2.874605 3.990087 2.177029 3.446748 1.091609 3.881346 2.179022 3.447875 5.780653 5.112671 5.895995 6.516201 7.303983 6.289302 7.769518 7.257507 4.362051 0.000000 4.957422 4.585461 6.179627 6.462496 6.822230 4.641661 7.681764 8.106772 8.840359 9.162566 5.174939 5.826098 3.431511 3.927555 2.169011 3.405112 1.094426 2.172326 8.056939 7.544950 8.083199 8.496689 9.758125 8.767450 10.083766 9.481501 5.018786 2.503083 0.000000 6.479362 2.646596 6.194431 7.532247 7.502635 5.366826 8.854883 8.773791 9.984282 9.960870 6.326329 6.246532 3.930469 3.452976 3.459847 2.172230 2.199329 1.093311 9.031654 8.982129 8.920520 8.862322 10.936165 10.092877 10.886608 10.091736 4.337688 4.366354 2.534669 0.000000 0.7625256 0.2296667 0.1862035 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= 206 206 206 206 206 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 47384 LenC2= 8208 LenP2D= 26775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.11D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1200.45979152343 -1200.22192093227 0.237870591154 -1200.66477434244 -0.442853410167 -1200.72598106347 -0.061206721030 -1200.76811798602 -0.042136922551 -1200.77559558199 -0.007477595972 -1200.77624813679 -0.000652554801 -1200.77631865601 -0.000070519221 -1200.77633195935 -0.000013303339 -1200.77631114475 0.000020814601 -1200.77631044393 0.000000700822 -1200.77631163553 -0.000001191600 -1200.77631171070 -0.000000075171 -1200.77631181004 -0.000000099336 -1200.77631181289 -0.000000002853 -1200.77631181313 -0.000000000243 -1200.77631181311 0.000000000025 -1200.77631181313 -0.000000000022 -1200.77631181 18 1.196505522894e+03 -5.676989903543e+03 1.851710451323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.96394538e+00 6.41751889e-02 4.83482373e-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 28 29 30 16 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.006776969 0.044197269 -0.011318295 0.034391970 -0.042039110 -0.024590722 0.026214742 -0.067636166 0.015816123 0.001132419 0.006339929 -0.013329805 0.010730518 -0.008796870 0.018944309 -0.011973911 -0.005579579 0.001069915 0.004332247 0.010317864 0.003431368 0.003824341 -0.012518940 -0.005939359 -0.006640664 0.005645402 0.002659934 -0.005694063 -0.007671262 -0.002290828 -0.010705183 -0.028988102 0.016434712 -0.031103853 0.068730324 -0.026070437 -0.017569872 -0.004997641 -0.001125098 -0.004015969 -0.000577905 -0.001235697 -0.005482297 0.007929751 0.006005240 -0.022272131 0.028102293 0.017172966 0.002914903 0.008067698 0.004830006 0.004412233 0.001302013 0.000161640 0.002471610 -0.001482079 0.003177271 0.002985054 -0.009225777 -0.001190473 0.002155931 0.002703200 -0.002256937 -0.000377242 0.007738276 0.001091140 0.001816669 -0.000303957 -0.000939237 0.002294317 -0.000507127 -0.001086474 0.001616627 0.000414747 0.000846147 0.002239986 0.000790085 0.001226922 0.001990398 0.000169439 -0.000360126 -0.000911891 -0.001499921 -0.001122938 0.000798725 0.001489312 0.001155836 0.003647416 -0.002113166 -0.001167101 0.068730324 0.015876569 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1200.79242418845 -1200.79247415886 -0.000049970413 -1200.79246754479 0.000006614066 -1200.79247591387 -0.000008369079 -1200.79249091778 -0.000015003905 -1200.79249082989 0.000000087887 -1200.79249108570 -0.000000255810 -1200.79249143534 -0.000000349633 -1200.79249147222 -0.000000036883 -1200.79249147238 -0.000000000166 -1200.79249147254 -0.000000000155 -1200.79249147254 0.000000000002 -1200.79249147 12 1.196006627839e+03 -5.660085219479e+03 1.843488027230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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-0.04052 0.03049 -0.00815 -0.02431 -0.00383 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74104 1.22736 0.97756 1.00884 1.07204 0.83466 1.80821 1.78847 1.79920 0.20981 0.21367 0.21199 0.81863 0.55835 0.69093 0.89400 0.32702 0.77126 1.13099 0.86133 1.02581 0.91712 1.32362 1.24725 1.34534 0.45185 0.42311 0.48013 1.13252 0.85916 0.97515 0.85581 1.24774 1.05517 1.07724 0.39416 0.24848 0.38688 1.15927 0.83093 0.83302 0.71350 1.00189 0.85888 1.18405 0.05015 0.01159 0.37658 1.15925 0.83092 0.82955 0.72971 0.98602 0.86641 1.19818 0.08187 0.04290 0.39970 1.15918 0.83102 0.82078 0.75120 0.97871 0.96136 1.14943 0.16390 0.06392 0.42998 1.17431 0.81425 0.73663 0.63147 0.77063 0.94638 0.92493 0.02423 0.15477 0.17659 1.17431 0.81426 0.73613 0.63578 0.80479 0.91110 0.92534 0.03817 0.14440 0.17059 1.17427 0.81426 0.72265 0.63578 0.88900 0.85843 0.92100 0.14099 0.06201 0.18587 1.17427 0.81426 0.72263 0.63593 0.87896 0.86901 0.92000 0.11879 0.08471 0.18718 1.17448 0.81424 0.77628 0.49931 0.80041 0.92227 0.80403 0.19357 0.06281 0.22508 1.17439 0.81433 0.78601 0.12431 0.84289 0.86618 0.81453 0.11031 0.09052 0.15223 1.17436 0.81414 0.76531 0.29221 0.78811 0.93319 0.85762 -0.12324 -0.10291 0.07109 1.17430 0.81407 0.75036 0.55980 0.90769 0.91477 0.82427 0.11006 0.20845 0.23122 1.17436 0.81408 0.75408 0.54280 0.92701 0.89232 0.80313 0.08204 0.16983 0.20875 1.17453 0.81396 0.78088 0.32364 0.88113 0.78490 0.82036 -0.06883 0.00836 0.13144 1.17441 0.81415 0.75668 0.52012 0.91619 0.88869 0.80128 -0.03375 0.13161 0.20101 1.17435 0.81415 0.75104 0.55621 0.94948 0.86826 0.81300 0.16045 0.10518 0.20038 0.50973 0.25242 0.50642 0.22947 0.51081 0.25701 0.50884 0.23064 0.51163 0.25797 0.51124 0.27109 0.51171 0.25930 0.51115 0.26976 0.50503 0.19933 0.50999 0.21068 0.51457 0.25013 0.50929 0.23228 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S F O N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.046981 -0.206538 -0.232317 -0.019876 -0.124519 -0.309482 -0.354186 -0.354866 -0.404260 -0.405755 -0.272484 0.224293 0.530113 -0.494990 -0.368387 0.349639 -0.170397 -0.392499 0.237852 0.264115 0.232179 0.260522 0.230405 0.217667 0.228993 0.219095 0.295646 0.279329 0.235299 0.258428 0.00000 -2.37873494e+00 1.08964509e-01 4.44260654e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0461 0.2770 1.1292 6.1569 -85.6248 -124.7757 -112.0209 12.1166 4.3221 4.7673 21.8490 -17.3019 -4.5471 12.1166 4.3221 4.7673 -45.8253 -73.2054 13.6836 4.8368 8.4866 27.0806 3.9351 -23.0649 12.7295 8.2047 -4885.7079 -1660.9083 -312.2351 191.9318 114.9977 49.3027 76.5615 -6.8607 44.6959 -1142.8871 -967.6641 -316.0735 -5.2556 20.4540 9.1621 0 -1200.7924915 8.47E-9 1.461E-4 16.2442168,-12.8635472,-3.3806696,9.0084222,3.2133874,3.5443977 C01 [X(C12H12F1N3O1S1)] -2.3787349 0.1089645 0.4442607 @ 0.000151325 0.000395637 0.000049864 0.000032622 -0.000054389 -0.000037805 0.000248675 -0.000500000 0.000051723 -0.000161680 -0.000061896 0.000402288 0.000216651 -0.000048164 -0.000064467 0.000006932 0.000199424 -0.000017338 -0.000020511 0.000120673 -0.000094207 0.000095961 -0.000086788 -0.000032191 -0.000045931 0.000008316 0.000081196 -0.000151221 -0.000048764 -0.000079274 0.000197646 -0.000505017 -0.000315743 -0.000480091 0.000470783 -0.000015607 -0.000222907 -0.000112601 0.000034892 -0.000010597 0.000172092 0.000085094 -0.000060415 0.000045614 -0.000012939 0.000061513 -0.000157190 -0.000101073 0.000064518 0.000018559 0.000000817 -0.000077831 0.000110029 0.000077879 0.000060735 -0.000009193 0.000023578 -0.000014798 -0.000075244 0.000008531 0.000009369 0.000048224 -0.000010989 -0.000015678 0.000057576 0.000013830 0.000009401 -0.000014723 -0.000022921 0.000036282 -0.000009724 -0.000014530 0.000001558 0.000034169 0.000023342 0.000051211 0.000002833 0.000024685 0.000020182 -0.000019729 -0.000036590 -0.000044543 0.000028818 -0.000010981 0.000005752 0.000008642 0.000000719 0.000035869 -0.000017965 -0.000011783 253.21130319999986 AuxInfo=1/0/N:10,9,17,18,15,8,7,14,16,13,12,11,2,5,4,6,3,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30S1FO1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s1s4s6;s3s5s6;s6;s13;s13;s2s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000188107 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H12FN3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.21130319999986 0 1 AuxInfo=1/0/N:10,9,17,18,15,8,7,14,16,13,12,11,2,5,4,6,3,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30S1FO1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s1s4s6;s3s5s6;s6;s13;s13;s2s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18104.inp" -scrdir="/scratch/" chk=000188107-Freq.chk nprocshared=4 mem=3GB #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 000188107 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 32 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000500 0.000144 0.024126 0.007678 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.937685e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1419.7980133379 212 492 212 69 69 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 30 30 30 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 0 0 0 253.21130319999986 AuxInfo=1/0/N:10,9,17,18,15,8,7,14,16,13,12,11,2,5,4,6,3,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30S1FO1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s1s4s6;s3s5s6;s6;s13;s13;s2s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.746258 0.000000 5.202652 4.876018 0.000000 2.747478 7.015274 3.515531 0.000000 3.944685 6.580496 2.373122 1.427056 0.000000 2.834818 4.864135 2.431558 2.227265 2.243265 0.000000 3.269077 8.332913 4.812861 1.473514 2.489877 3.641140 0.000000 5.225439 7.732902 3.036860 2.502327 1.473462 3.646445 2.995416 0.000000 4.713996 9.322976 5.182589 2.468026 2.863134 4.638347 1.543088 2.537618 0.000000 5.531412 8.936899 4.452438 2.881398 2.461002 4.648711 2.547492 1.542154 1.548602 0.000000 1.703582 6.090466 3.580317 1.387667 2.303595 1.422417 2.553124 3.661008 3.799468 4.244741 0.000000 4.027386 5.259414 1.254731 2.300471 1.397809 1.440790 3.658895 2.551087 4.234738 3.800116 2.362504 0.000000 3.372027 3.693440 3.007765 3.626057 3.624533 1.436543 5.000276 4.975321 6.063673 6.064225 2.550425 2.522974 0.000000 4.584982 2.408784 3.003835 4.622716 4.292294 2.455416 5.972142 5.554109 6.970438 6.713602 3.715106 3.012666 1.415655 0.000000 3.338430 4.199389 4.244360 4.354971 4.661661 2.476100 5.646786 5.980288 6.773082 7.016712 3.108140 3.713610 1.415840 2.460654 0.000000 5.481760 1.409653 4.237080 5.929927 5.672321 3.723769 7.276020 6.918055 8.322560 8.106752 4.896359 4.371634 2.411249 1.402136 2.789752 0.000000 4.529945 3.696310 5.193749 5.746321 5.969973 3.760603 7.032454 7.276156 8.177499 8.370750 4.482759 4.892418 2.441815 2.833141 1.410964 2.408476 0.000000 5.502989 2.418833 5.214593 6.441388 6.419979 4.273910 7.773226 7.706916 8.891793 8.876254 5.250172 5.184350 2.837442 2.472938 2.458786 1.404284 1.413074 0.000000 3.524747 8.324370 5.102197 2.116773 2.904650 3.969140 1.109761 3.484666 2.195956 2.873400 2.958858 3.992896 5.261640 6.066592 6.025104 7.370659 7.350511 7.967414 0.000000 2.876125 8.766941 5.588696 2.075525 3.367252 4.046193 1.101993 3.947771 2.214886 3.519718 2.727535 4.374479 5.277075 6.400090 5.663374 7.610936 7.030807 7.925194 1.787582 0.000000 5.509208 8.096375 3.351824 2.915622 2.124023 3.962392 3.475915 1.110052 2.855554 2.190790 3.989117 2.957927 5.215477 5.913512 6.047527 7.208004 7.336066 7.869108 4.208289 4.235624 0.000000 6.016877 7.533866 2.766187 3.377421 2.077034 4.060510 3.950234 1.102223 3.511605 2.212584 4.377704 2.726357 5.248959 5.557872 6.393680 6.896636 7.590663 7.832330 4.249037 4.959115 1.791256 0.000000 5.348741 10.260785 6.207846 3.410383 3.882015 5.614620 2.164041 3.501956 1.104356 2.194627 4.668590 5.262327 7.029518 7.924475 7.717157 9.276925 9.118765 9.846424 2.469607 2.586918 3.853690 4.369174 0.000000 4.903940 9.633752 5.407694 2.791845 3.230336 4.852830 2.179551 2.797918 1.107076 2.187093 4.029633 4.493052 6.231261 7.252241 6.783317 8.557237 8.189328 9.009861 3.101179 2.492184 2.666205 3.845452 1.782695 0.000000 6.552985 9.824086 5.157291 3.901477 3.408093 5.623722 3.509882 2.167316 2.195332 1.104444 5.271330 4.670800 7.020842 7.644626 7.956741 9.028464 9.305323 9.808528 3.870349 4.374504 2.468358 2.588970 2.544568 2.521385 0.000000 5.735829 8.867604 4.641180 3.242025 2.779228 4.872083 2.808919 2.178913 2.188288 1.106856 4.503967 4.030785 6.248897 6.743620 7.315723 8.144807 8.629540 9.019318 2.688392 3.856170 3.097964 2.491594 2.523677 3.101767 1.784015 0.000000 5.076610 2.631835 2.537652 4.628627 4.034079 2.705618 5.915079 5.180462 6.796901 6.327392 3.985249 2.784498 2.197425 1.091559 3.459631 2.169553 3.924366 3.452142 5.900465 6.509010 5.674391 5.004747 7.725088 7.188256 7.225273 6.237590 0.000000 2.819209 5.290978 4.717828 4.101631 4.673720 2.705237 5.275181 5.935332 6.395367 6.852953 2.874605 3.990088 2.177029 3.446748 1.091610 3.881346 2.179022 3.447876 5.780653 5.112671 5.895995 6.516200 7.303983 6.289301 7.769519 7.257507 4.362051 0.000000 4.957422 4.585461 6.179627 6.462496 6.822230 4.641661 7.681764 8.106772 8.840359 9.162566 5.174938 5.826098 3.431511 3.927555 2.169011 3.405112 1.094426 2.172326 8.056939 7.544949 8.083198 8.496688 9.758124 8.767450 10.083766 9.481501 5.018786 2.503083 0.000000 6.479361 2.646596 6.194431 7.532247 7.502635 5.366826 8.854884 8.773791 9.984283 9.960871 6.326329 6.246532 3.930469 3.452977 3.459847 2.172229 2.199329 1.093311 9.031654 8.982129 8.920519 8.862322 10.936164 10.092877 10.886609 10.091736 4.337688 4.366354 2.534669 0.000000 C12H12FN3OS 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 0 0 0 253.21130319999986 AuxInfo=1/0/N:10,9,17,18,15,8,7,14,16,13,12,11,2,5,4,6,3,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30S1FO1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s1s4s6;s3s5s6;s6;s13;s13;s2s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7625255 0.2296667 0.1862035 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= 9316 NPrTT= 47384 LenC2= 8208 LenP2D= 26775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.11D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1200.46788768069 -1200.04691900258 0.420968678107 -1200.55682232124 -0.509903318656 -1200.77035796336 -0.213535642122 -1200.78255741827 -0.012199454905 -1200.79168208786 -0.009124669593 -1200.79224500099 -0.000562913132 -1200.79240691009 -0.000161909099 -1200.79244708990 -0.000040179813 -1200.79245111164 -0.000004021737 -1200.79249560990 -0.000044498264 -1200.79249572148 -0.000000111573 -1200.79249586899 -0.000000147513 -1200.79249608547 -0.000000216480 -1200.79249612498 -0.000000039514 -1200.79249612754 -0.000000002555 -1200.79249612766 -0.000000000126 -1200.79249612764 0.000000000028 -1200.79249612765 -0.000000000009 -1200.79249613 19 1.196006498680e+03 -5.660084866738e+03 1.843487858592e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 402653184 MDV= 147602520 LenX= 147602520 LenY= 147557135 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735088. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.06D-14 1.08D-09 XBig12= 4.25D+02 1.04D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.06D-14 1.08D-09 XBig12= 1.41D+02 1.94D+00. 90 vectors produced by pass 2 Test12= 1.06D-14 1.08D-09 XBig12= 1.10D+00 9.08D-02. 90 vectors produced by pass 3 Test12= 1.06D-14 1.08D-09 XBig12= 7.66D-04 2.21D-03. 76 vectors produced by pass 4 Test12= 1.06D-14 1.08D-09 XBig12= 1.15D-07 2.71D-05. 12 vectors produced by pass 5 Test12= 1.06D-14 1.08D-09 XBig12= 7.42D-12 2.37D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.08D-09 XBig12= 1.38D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 7.53D-15 Solved reduced A of dimension 451 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.935 5.890 178.637 4.354 4.803 97.814 379.807 8.532 401.064 3.077 16.471 174.181 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1887.700S 2017-10-26T03:21:55.000+02:00 -88.04294 -24.27057 -18.76020 -14.09923 -14.09385 -14.08135 -10.05017 -10.02364 -9.99211 -9.97049 -9.96949 -9.96572 -9.93290 -9.93233 -9.92172 -9.92124 -9.92004 -9.91654 -7.64482 -5.66911 -5.66034 -5.65573 -1.09890 -1.02977 -0.96217 -0.89805 -0.82956 -0.79733 -0.76796 -0.71574 -0.70184 -0.68960 -0.65560 -0.64635 -0.60445 -0.58585 -0.56553 -0.55624 -0.53655 -0.50523 -0.47771 -0.47555 -0.46241 -0.45261 -0.44049 -0.43323 -0.42939 -0.42120 -0.41214 -0.39653 -0.39101 -0.38468 -0.37704 -0.35286 -0.35149 -0.34483 -0.34409 -0.33716 -0.32998 -0.32656 -0.32000 -0.31060 -0.29374 -0.25086 -0.24697 -0.22859 -0.21733 -0.19180 -0.18869 -0.06809 -0.05313 -0.04190 -0.01219 0.03071 0.04557 0.05730 0.06637 0.07602 0.07942 0.08434 0.09248 0.09944 0.10772 0.11594 0.12571 0.12904 0.13367 0.14139 0.14885 0.15314 0.15821 0.16711 0.17160 0.17554 0.17874 0.19197 0.19833 0.20855 0.21359 0.22341 0.23630 0.24235 0.24529 0.25366 0.25780 0.26900 0.27583 0.28633 0.29509 0.29645 0.31480 0.32203 0.33106 0.33558 0.33891 0.34269 0.35322 0.36269 0.36634 0.37431 0.38493 0.38847 0.39204 0.39829 0.40073 0.40840 0.41311 0.42735 0.43287 0.44815 0.45464 0.47496 0.48713 0.50023 0.51651 0.53003 0.53297 0.53934 0.56145 0.58413 0.59080 0.60619 0.61279 0.63370 0.64245 0.66360 0.67442 0.68440 0.70176 0.71060 0.76967 0.78239 0.79789 0.81345 0.82374 0.82748 0.86829 0.89066 0.89337 0.91038 0.92257 0.93244 0.94401 0.94722 0.95467 0.96068 0.98532 0.99653 1.00237 1.01122 1.02931 1.05735 1.08363 1.09948 1.10473 1.13037 1.14957 1.16059 1.17275 1.17781 1.23587 1.24166 1.29235 1.34717 1.39944 1.43584 1.46879 1.49361 1.67332 1.93207 5.14482 5.20112 5.20979 7.43546 22.26665 22.39757 22.40461 22.47215 22.50157 22.53056 22.54468 22.59425 22.62228 22.62931 22.66139 22.75644 31.42330 31.48285 31.49764 41.53927 52.99313 191.68030 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 28 29 30 S F O N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.047070 -0.206539 -0.232310 -0.019897 -0.124505 -0.309494 -0.354140 -0.354844 -0.404324 -0.405709 -0.272573 0.224320 0.530017 -0.494995 -0.368330 0.349649 -0.170374 -0.392508 0.237842 0.264110 0.232169 0.260506 0.230410 0.217682 0.228988 0.219082 0.295637 0.279334 0.235294 0.258428 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S F O N N N C C C C C C C C C C C C 0.047070 -0.206539 -0.232310 -0.019897 -0.124505 -0.309494 0.147812 0.137831 0.043769 0.042362 -0.272573 0.224320 0.530017 -0.199358 -0.088995 0.349649 0.064920 -0.134080 0.00000 -2.38412809e+00 6.62607540e-02 4.23047779e-01 2.33935387e+02 5.88981717e+00 1.78637230e+02 4.35367909e+00 4.80312463e+00 9.78139063e+01 -6.1817 -0.0017 -0.0013 0.0015 5.6166 10.3259 38.7958 41.0832 82.3436 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.7725 41.0257 82.3371 87.1563 109.2486 149.2527 195.7749 215.6335 235.1527 244.2949 263.9287 280.5038 302.7492 331.6893 350.5717 422.8357 443.6110 451.2861 466.8487 503.4228 507.9652 571.1153 593.8563 602.2089 641.6637 670.3176 694.6334 703.5250 754.1871 784.3090 823.2273 839.8152 855.0886 874.1882 891.8682 897.9289 911.7589 965.7310 968.9240 989.2148 992.1645 1047.2258 1081.7456 1085.0912 1091.8177 1118.5675 1133.7178 1166.7208 1172.8717 1183.8044 1228.0975 1252.8755 1256.9937 1281.7109 1295.0185 1319.9661 1335.2251 1346.7839 1350.9622 1353.9036 1362.2560 1388.3463 1400.8774 1448.6087 1460.4832 1462.4682 1476.3323 1480.9000 1483.9244 1597.5093 1620.5229 1681.6185 2967.0504 2970.2368 3000.5317 3002.9632 3067.6400 3074.0731 3086.7472 3088.3878 3153.1049 3180.9572 3192.3880 3198.5549 7.1044 5.0891 5.2196 4.5667 4.1259 7.2191 8.1460 3.4046 3.7473 5.0169 4.8630 4.0177 7.8503 5.5360 2.5126 5.6808 5.5156 3.1745 2.6382 7.4753 5.1083 5.7216 4.0663 8.5172 5.9142 3.1000 2.8984 7.5845 6.0663 1.3964 1.5325 3.6177 2.5183 1.8332 1.4515 3.4387 1.4176 2.1352 1.3856 6.2129 4.6054 2.8656 1.5642 1.9456 2.2860 1.9867 2.2141 1.6703 1.3878 1.5295 3.8287 1.2850 1.4380 2.3215 1.7276 3.1621 1.4793 1.4239 1.6655 3.3543 1.4311 7.8396 5.6173 3.3205 1.0872 1.0923 1.0845 1.0885 2.8223 6.9051 7.0973 12.1865 1.0691 1.0690 1.0647 1.0604 1.0987 1.1004 1.0950 1.0970 1.0884 1.0943 1.0968 1.0939 0.0063 0.0050 0.0208 0.0204 0.0290 0.0947 0.1840 0.0933 0.1221 0.1764 0.1996 0.1863 0.4239 0.3588 0.1819 0.5984 0.6395 0.3809 0.3388 1.1162 0.7766 1.0996 0.8449 1.8199 1.4347 0.8207 0.8240 2.2117 2.0330 0.5061 0.6119 1.5033 1.0849 0.8254 0.6802 1.6336 0.6943 1.1733 0.7664 3.5820 2.6711 1.8516 1.0784 1.3497 1.6055 1.4646 1.6767 1.3396 1.1248 1.2629 3.4022 1.1884 1.3387 2.2470 1.7070 3.2460 1.5538 1.5217 1.7910 3.6227 1.5647 8.9030 6.4950 4.1054 1.3664 1.3765 1.3927 1.4064 3.6616 10.3826 10.9813 20.3042 5.5450 5.5566 5.6476 5.6341 6.0917 6.1270 6.1471 6.1648 6.3757 6.5240 6.5858 6.5940 0.3268 3.8326 2.2364 1.1272 1.1450 1.6906 1.6743 2.1787 3.3491 1.4765 4.8643 8.6423 14.3561 0.1174 23.1289 2.0521 4.3146 7.0591 3.4110 6.1735 0.8861 2.3181 9.7484 19.2556 2.6794 13.2347 16.5645 11.3811 17.4418 44.5907 1.6308 25.7940 5.8570 24.4684 8.6515 42.6258 4.1774 17.4362 1.0999 0.2994 3.5760 11.3010 2.7246 1.9691 46.3744 12.1557 9.8843 9.7518 1.1967 6.9613 202.5872 76.0904 80.6886 123.1691 71.6113 121.9564 14.2296 3.1678 38.2604 132.7273 0.7314 19.9774 136.2145 17.6527 12.3476 12.4032 16.5760 0.6798 113.4768 54.2564 65.5335 377.3040 43.9433 26.9963 23.6791 33.5273 36.7254 31.6549 1.8998 17.2078 8.8614 3.6766 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