Gaussian 09 GINC-KIMIK2021 CBGUSER 000048196 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.17809999999997 0 1 AuxInfo=1/0/N:13,8,9,12,5,6,11,10,7,4,3,2,1/E:(2,3)(5,6)/CRV:4.3,7.3,9.3,12.1/rA:32SO1NCCCC3CCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s1;s10;s11;s12;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s3;s3;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11671.inp" -scrdir="/scratch/" chk=000048196.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 000048196 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 32 16 14 12 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 1 1 31.9720718 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 4 10 7 7 26 27 5 6 7 8 14 15 9 16 17 18 19 20 21 22 23 11 24 25 12 28 13 29 30 31 32 1.8487 1.8028 1.2303 1.3799 1.0146 1.0145 1.5538 1.5533 1.5434 1.5276 1.0966 1.0986 1.5273 1.098 1.0954 1.0952 1.0938 1.0933 1.096 1.0928 1.0928 1.4956 1.0921 1.0935 1.3412 1.0881 1.4929 1.0868 1.0943 1.0945 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 7 26 1 1 1 5 5 6 4 4 4 8 8 14 4 4 4 9 9 16 2 2 3 5 5 5 18 18 19 6 6 6 21 21 22 1 1 1 11 11 24 10 10 12 11 11 13 12 12 12 30 30 31 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 13 13 13 10 26 27 27 5 6 7 6 7 7 8 14 15 14 15 15 9 16 17 16 17 17 3 4 4 18 19 20 19 20 20 21 22 23 22 23 23 11 24 25 24 25 25 12 28 28 13 29 29 30 31 32 31 32 32 97.3045 120.8412 122.5092 116.6179 108.4646 109.0449 108.9666 108.6366 110.7332 110.9438 115.9456 111.1764 109.4735 108.3183 106.4036 104.8492 116.1344 109.0376 111.504 107.5502 108.9665 102.7298 121.6923 123.9964 114.3113 109.7081 111.7343 111.6882 107.6216 107.2343 108.6701 109.1136 112.7091 112.2558 106.7938 106.7405 108.9132 110.0082 110.9331 110.8501 105.9755 110.3243 108.6319 123.6739 117.2549 119.0515 123.8488 119.6485 116.5025 109.8919 112.3063 109.8986 108.1521 108.3215 108.165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 4 4 4 26 26 27 27 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 5 5 6 6 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 24 24 25 25 10 10 28 28 11 11 11 29 29 29 1 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 4 4 4 10 10 10 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 5 6 7 11 24 25 2 4 2 4 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 2 3 2 3 2 3 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 12 28 12 28 12 28 13 29 13 29 30 31 32 30 31 32 179.3726 61.2289 -60.0026 -179.9938 -63.0643 57.7144 0.2832 -179.7127 -177.6024 2.4018 177.9928 -57.721 57.651 -63.6046 60.6817 176.0537 58.4694 -177.2443 -61.8723 56.7031 178.3455 -68.9179 -61.3324 60.31 173.0466 176.7219 -61.6357 51.1009 120.7854 -59.2189 -119.9934 60.0023 0.72 -179.2843 -174.2079 -54.9348 67.0312 60.0414 179.3145 -58.7195 -52.2225 67.0506 -170.9834 179.007 -62.5352 60.8949 56.5787 175.0365 -61.5334 -54.0965 64.3613 -172.2086 -120.2268 61.4056 119.7899 -58.5776 2.3756 -175.9919 -179.339 0.8539 -0.9992 179.1938 -120.4156 0.0188 120.4742 59.397 179.8314 -59.7132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 192 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 32 32 32 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= 7260 NPrTT= 35309 LenC2= 6727 LenP2D= 21765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.75D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00266 0.00277 0.00378 0.00423 0.00561 0.00722 0.00858 0.01170 0.01665 0.01683 0.01933 0.02499 0.02877 0.03345 0.03534 0.03791 0.04493 0.04765 0.04944 0.05365 0.05450 0.05619 0.05640 0.06121 0.06362 0.06540 0.07182 0.07310 0.08111 0.08578 0.08941 0.10887 0.12272 0.12767 0.13835 0.14723 0.15604 0.15905 0.15936 0.16000 0.16000 0.16000 0.16001 0.16003 0.16013 0.16021 0.16068 0.16205 0.16904 0.18225 0.19170 0.21599 0.22029 0.22194 0.22310 0.22785 0.23533 0.25187 0.27085 0.27475 0.28116 0.29555 0.29698 0.32342 0.33111 0.33296 0.33835 0.33936 0.34071 0.34117 0.34185 0.34269 0.34304 0.34336 0.34348 0.34397 0.34427 0.34464 0.34541 0.34827 0.35052 0.35160 0.35864 0.36790 0.45163 0.45382 0.49189 0.57726 0.86447 RFO step: Lambda=-6.34959923D-08. 1 2 0.00133299 0.00000081 0.00000042 0.00000004 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 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 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 3.67459 3.62873 2.39863 2.60882 1.92626 1.93473 2.95826 2.92567 2.94233 2.92030 2.09097 2.09188 2.91119 2.08935 2.09156 2.08842 2.08580 2.08702 2.08849 2.08853 2.08860 2.83975 2.08456 2.08413 2.57046 2.07782 2.85486 2.08169 2.09307 2.08616 2.09280 1.77664 2.07289 2.08889 2.12007 1.79953 1.94524 1.92845 1.97738 1.89415 1.91595 1.99076 1.88781 1.89507 1.91402 1.91050 1.86113 2.01057 1.86885 1.90083 1.93022 1.91685 1.82703 2.13215 2.12332 2.02605 1.91603 1.94876 1.94816 1.88967 1.88032 1.87854 1.92100 1.94110 1.95275 1.88965 1.87416 1.88269 1.90244 1.85482 1.88774 1.94423 1.95717 1.91371 2.16504 2.03208 2.08606 2.18232 2.06908 2.03177 1.93746 1.94666 1.93994 1.88731 1.86158 1.88772 -3.09456 1.06186 -1.07339 -3.03089 -0.93364 1.12008 0.03221 -3.04822 -3.05474 0.14802 -3.11650 -0.98193 1.03129 -1.01155 1.12302 3.13624 1.12115 -3.02747 -1.01425 1.07810 -3.05050 -1.08397 -0.94213 1.21245 -3.10420 -3.06265 -0.90806 1.05847 2.62619 -0.57623 -1.69582 1.38495 0.47386 -2.72856 -3.07498 -0.97915 1.12446 1.08807 -3.09928 -0.99568 -0.94807 1.14777 -3.03181 -3.06866 -0.97450 1.13227 1.09280 -3.09622 -0.98946 -0.91506 1.17910 -2.99731 -1.96933 1.17325 2.27267 -0.86794 0.12039 -3.02022 -3.12534 0.00869 0.01524 -3.13392 -2.11592 -0.00996 2.09824 1.03309 3.13905 -1.03594 0.00002 0.00003 -0.00008 0.00004 0.00000 0.00001 0.00003 0.00002 -0.00005 0.00003 -0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 -0.00004 -0.00007 0.00004 0.00001 0.00000 -0.00004 -0.00003 -0.00004 0.00007 -0.00002 0.00003 0.00005 0.00003 0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00005 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00007 0.00006 0.00002 -0.00007 -0.00008 -0.00002 -0.00010 0.00000 0.00018 0.00003 0.00006 -0.00004 0.00009 -0.00007 -0.00004 -0.00001 0.00004 0.00000 0.00004 -0.00011 0.00006 -0.00004 0.00004 0.00001 -0.00004 -0.00004 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00001 -0.00003 0.00000 0.00006 -0.00005 0.00008 0.00004 -0.00003 -0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00049 0.00055 0.00061 0.00016 0.00014 0.00019 0.00004 -0.00008 -0.00007 -0.00019 0.00022 0.00014 0.00017 0.00014 0.00007 0.00009 0.00031 0.00023 0.00025 0.00122 0.00110 0.00107 0.00133 0.00122 0.00119 0.00109 0.00097 0.00095 -0.00059 -0.00048 -0.00065 -0.00053 -0.00051 -0.00040 -0.00070 -0.00071 -0.00069 -0.00064 -0.00065 -0.00063 -0.00057 -0.00057 -0.00056 0.00072 0.00067 0.00072 0.00078 0.00072 0.00077 0.00085 0.00080 0.00084 -0.00008 -0.00006 -0.00013 -0.00011 -0.00008 -0.00006 0.00001 0.00002 -0.00001 0.00001 -0.00004 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00030 0.00006 -0.00001 0.00003 0.00000 0.00000 0.00008 0.00005 -0.00008 -0.00002 -0.00003 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00012 0.00003 0.00002 0.00002 -0.00014 -0.00005 -0.00004 0.00011 -0.00002 0.00003 0.00000 -0.00007 0.00007 0.00003 0.00012 -0.00002 -0.00010 -0.00012 0.00006 -0.00001 -0.00005 0.00002 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0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 0.00003 -0.00008 0.00004 0.00001 -0.00008 0.00002 0.00004 -0.00003 0.00002 0.00007 0.00007 -0.00004 -0.00004 -0.00008 0.00011 0.00004 0.00015 -0.00012 -0.00004 -0.00016 0.00010 0.00000 -0.00009 -0.00002 0.00001 0.00006 -0.00003 -0.00004 0.00001 -0.00003 0.00004 0.00008 -0.00006 -0.00005 0.00002 0.00003 0.00004 0.00006 -0.00006 -0.00005 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00069 0.00064 0.00072 -0.00104 -0.00107 -0.00103 -0.00030 -0.00041 -0.00034 -0.00045 0.00084 0.00085 0.00083 0.00089 0.00090 0.00088 0.00090 0.00091 0.00089 0.00102 0.00096 0.00087 0.00095 0.00089 0.00080 0.00090 0.00084 0.00075 -0.00088 -0.00076 -0.00086 -0.00074 -0.00082 -0.00070 0.00033 0.00029 0.00036 0.00026 0.00022 0.00029 0.00040 0.00036 0.00043 0.00009 0.00002 0.00013 0.00006 -0.00001 0.00010 0.00035 0.00027 0.00038 -0.00032 -0.00021 -0.00035 -0.00025 -0.00026 -0.00015 0.00009 0.00014 -0.00002 0.00004 0.00008 0.00006 0.00006 0.00002 0.00001 0.00001 3.67457 3.62874 2.39855 2.60889 1.92626 1.93473 2.95830 2.92569 2.94220 2.92035 2.09091 2.09193 2.91121 2.08940 2.09160 2.08843 2.08579 2.08702 2.08854 2.08850 2.08859 2.83977 2.08457 2.08413 2.57049 2.07783 2.85487 2.08170 2.09307 2.08616 2.09280 1.77669 2.07294 2.08892 2.12000 1.79957 1.94525 1.92837 1.97740 1.89419 1.91593 1.99078 1.88789 1.89513 1.91398 1.91046 1.86105 2.01067 1.86888 1.90098 1.93010 1.91682 1.82687 2.13224 2.12332 2.02596 1.91600 1.94877 1.94822 1.88964 1.88028 1.87855 1.92097 1.94114 1.95283 1.88959 1.87410 1.88271 1.90246 1.85486 1.88780 1.94417 1.95712 1.91370 2.16506 2.03210 2.08602 2.18234 2.06908 2.03175 1.93743 1.94668 1.93995 1.88730 1.86161 1.88771 -3.09387 1.06250 -1.07268 -3.03193 -0.93471 1.11905 0.03191 -3.04864 -3.05508 0.14756 -3.11566 -0.98108 1.03213 -1.01067 1.12392 3.13712 1.12205 -3.02655 -1.01335 1.07912 -3.04954 -1.08310 -0.94118 1.21334 -3.10340 -3.06174 -0.90722 1.05922 2.62531 -0.57699 -1.69668 1.38421 0.47304 -2.72926 -3.07465 -0.97885 1.12482 1.08833 -3.09906 -0.99539 -0.94767 1.14813 -3.03138 -3.06857 -0.97448 1.13240 1.09286 -3.09623 -0.98936 -0.91471 1.17938 -2.99693 -1.96965 1.17303 2.27231 -0.86819 0.12013 -3.02037 -3.12525 0.00884 0.01522 -3.13388 -2.11584 -0.00990 2.09830 1.03311 3.13906 -1.03593 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000014 0.006024 0.001333 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.292217e-07 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 4 10 7 7 26 27 5 6 7 8 14 15 9 16 17 18 19 20 21 22 23 11 24 25 12 28 13 29 30 31 32 1.9445 1.9202 1.2693 1.3805 1.0193 1.0238 1.5654 1.5482 1.557 1.5454 1.1065 1.107 1.5405 1.1056 1.1068 1.1051 1.1038 1.1044 1.1052 1.1052 1.1052 1.5027 1.1031 1.1029 1.3602 1.0995 1.5107 1.1016 1.1076 1.1039 1.1075 -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 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 4 7 7 26 1 1 1 5 5 6 4 4 4 8 8 14 4 4 4 9 9 16 2 2 3 5 5 5 18 18 19 6 6 6 21 21 22 1 1 1 11 11 24 10 10 12 11 11 13 12 12 12 30 30 31 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 13 13 13 10 26 27 27 5 6 7 6 7 7 8 14 15 14 15 15 9 16 17 16 17 17 3 4 4 18 19 20 19 20 20 21 22 23 22 23 23 11 24 25 24 25 25 12 28 28 13 29 29 30 31 32 31 32 32 101.7939 118.7681 119.6843 121.4711 103.1056 111.454 110.4923 113.2955 108.5269 109.7759 114.0622 108.1637 108.5793 109.6655 109.4636 106.635 115.1969 107.077 108.9095 110.5935 109.8275 104.681 122.163 121.6572 116.084 109.7802 111.6556 111.6211 108.2702 107.7346 107.6325 110.0653 111.2168 111.8845 108.269 107.3812 107.8703 109.0015 106.2735 108.1593 111.3961 112.1374 109.6478 124.0479 116.4298 119.5222 125.0376 118.5495 116.4116 111.0081 111.5354 111.1502 108.1347 106.6609 108.1585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 4 4 4 26 26 27 27 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 5 5 6 6 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 24 24 25 25 10 10 28 28 11 11 11 29 29 1 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 4 4 4 10 10 10 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 5 6 7 11 24 25 2 4 2 4 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 2 3 2 3 2 3 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 12 28 12 28 12 28 13 29 13 29 30 31 32 30 31 -177.305 60.8402 -61.5009 -173.6572 -53.4939 64.1761 1.8456 -174.6502 -175.0235 8.4807 -178.5623 -56.2604 59.0887 -57.9578 64.3441 179.6932 64.2371 -173.461 -58.112 61.7707 -174.7806 -62.1067 -53.9802 69.4685 -177.8576 -175.4766 -52.028 60.646 150.4696 -33.0155 -97.1634 79.3516 27.15 -156.335 -176.1836 -56.1009 64.4267 62.3417 -177.5757 -57.0481 -54.3204 65.7622 -173.7102 -175.8214 -55.8347 64.8743 62.6127 -177.4005 -56.6916 -52.4292 67.5576 -171.7335 -112.8345 67.2222 130.2141 -49.7292 6.8976 -173.0457 -179.0687 0.4981 0.873 -179.5602 -121.2333 -0.5707 120.2201 59.1916 179.8542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 182.17809999999997 AuxInfo=1/0/N:13,8,9,12,5,6,11,10,7,4,3,2,1/E:(2,3)(5,6)/CRV:4.3,7.3,9.3,12.1/rA:32SO1NCCCC3CCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s1;s10;s11;s12;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s3;s3;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.734162 0.000000 3.121643 2.280722 0.000000 1.848666 2.453461 2.457627 0.000000 2.766128 3.517201 2.991655 1.553820 0.000000 2.775656 2.819710 3.800739 1.553288 2.523809 0.000000 2.766673 1.230340 1.379897 1.543432 2.548442 2.551234 0.000000 4.202312 3.696920 3.601014 2.612495 1.527649 3.105840 3.092221 0.000000 3.210546 4.343982 5.062559 2.614407 3.085968 1.527267 3.952199 3.765550 0.000000 1.802828 3.523701 3.644131 2.741395 4.152761 3.083325 3.061408 5.353645 3.736304 0.000000 2.707798 4.930800 4.782617 4.122092 5.396967 4.471804 4.453398 6.715066 4.836915 1.495613 0.000000 3.765184 5.476593 5.203109 5.105077 6.396771 5.581561 5.101969 7.674750 6.110670 2.502023 1.341205 0.000000 4.999310 6.967658 6.587036 6.500068 7.716715 6.951473 6.571568 9.059109 7.312200 3.896812 2.501668 1.492946 0.000000 2.938325 4.448456 3.986390 2.201783 1.096574 2.778936 3.508491 2.142240 2.749293 4.469465 5.573781 6.695685 7.917330 0.000000 2.912366 3.923783 2.697475 2.181640 1.098641 3.481412 2.798260 2.118645 4.068788 4.448864 5.552410 6.419406 7.682308 1.739821 0.000000 3.752401 2.778456 4.083232 2.175057 2.744015 1.097977 2.792955 2.733859 2.132935 4.059587 5.494575 6.537110 7.944218 3.112980 3.765193 0.000000 3.058563 2.675809 4.058136 2.204549 3.492098 1.095408 2.748486 4.068273 2.149407 2.686684 4.046384 5.069844 6.442865 3.817260 4.344806 1.713338 0.000000 4.919726 4.719829 4.307322 3.538614 2.159090 4.104404 4.045147 1.095223 4.538703 6.255242 7.545177 8.506726 9.845215 2.469763 2.390486 3.757274 5.112552 0.000000 4.546990 3.168132 3.142247 2.859812 2.183474 3.469359 2.748359 1.093782 4.458060 5.483522 6.890434 7.710471 9.142310 3.068787 2.517692 2.988092 4.243909 1.766684 0.000000 4.616984 3.921748 4.371906 2.948981 2.182555 2.858381 3.567651 1.093324 3.343885 5.590159 6.989438 8.030514 9.423647 2.489835 3.046991 2.220473 3.813804 1.761936 1.776893 0.000000 4.195867 4.853764 5.924433 3.537132 4.052439 2.151724 4.702524 4.478206 1.095987 4.406671 5.455163 6.709250 7.875287 3.738685 5.085098 2.426972 2.432006 5.257107 5.118161 3.835779 0.000000 2.838859 4.830298 5.299884 2.932348 3.541683 2.194424 4.319724 4.530059 1.092830 3.313698 4.148138 5.474330 6.549599 3.098790 4.353213 3.068311 2.549421 5.253428 5.226678 4.280233 1.757151 0.000000 3.619432 4.868801 5.315135 2.913409 2.793601 2.188850 4.338825 3.335318 1.092820 4.540014 5.624131 6.905737 8.088543 2.173295 3.770767 2.504525 3.073980 3.899808 4.222666 2.886170 1.756535 1.778410 0.000000 2.418589 3.636842 4.314208 2.933189 4.383607 2.685208 3.420374 5.445758 3.189738 1.092053 2.080502 3.156447 4.445708 4.600558 4.914615 3.644689 2.043818 6.406823 5.639610 5.465296 3.641798 2.796444 4.153662 0.000000 2.418543 2.876740 3.097871 2.880205 4.348783 3.371733 2.609610 5.379695 4.372925 1.093526 2.137470 2.621027 4.113174 4.901422 4.565638 4.160641 2.877333 6.324705 5.287813 5.683456 5.005864 4.164707 5.162700 1.775228 0.000000 4.042191 2.552484 1.014626 3.408313 3.931538 4.634282 2.090243 4.326386 5.979567 4.310202 5.358506 5.563961 6.914330 4.959442 3.589164 4.811027 4.767371 4.986874 3.666290 5.092921 6.782622 6.241785 6.267131 4.995280 3.566610 0.000000 2.876450 3.198506 1.014548 2.619588 2.831793 4.136831 2.106707 3.686558 5.180846 3.793936 4.765056 5.218989 6.504010 3.696539 2.219663 4.545404 4.537688 4.212188 3.437079 4.579694 6.150040 5.297777 5.309003 4.583374 3.463586 1.726610 0.000000 3.008811 5.738779 5.580015 4.570098 5.706523 4.773272 5.192625 7.088756 4.791425 2.216170 1.088122 2.097663 2.716617 5.674079 5.907386 5.850242 4.435734 7.859854 7.414195 7.299020 5.368625 3.917615 5.532858 2.498733 3.098526 6.252011 5.453957 0.000000 4.043979 5.026721 4.769200 5.108042 6.438879 5.680493 4.776646 7.599300 6.456174 2.724719 2.102880 1.086810 2.204116 6.905607 6.413649 6.528136 5.124979 8.459317 7.480717 8.003834 7.059580 5.976052 7.255867 3.445654 2.382130 4.951452 4.914317 3.064037 0.000000 5.376386 7.390305 6.702094 6.924122 8.033200 7.575102 6.906774 9.394880 7.996347 4.510637 3.206957 2.130306 1.094327 8.270554 7.849741 8.557503 7.156001 10.114891 9.439020 9.868712 8.652195 7.251155 8.693919 5.225740 4.624305 6.952443 6.520539 3.475031 2.551385 0.000000 5.086364 7.493813 7.120742 6.711498 7.852184 7.066617 7.021315 9.255692 7.196160 4.152119 2.657361 2.160384 1.094506 7.901220 7.861934 8.112687 6.617107 10.003852 9.463555 9.570120 7.732284 6.320133 7.937146 4.582152 4.621945 7.569163 6.956834 2.410374 3.109526 1.772509 0.000000 5.835186 7.388927 7.246966 7.195451 8.508779 7.514325 7.157086 9.784419 7.923029 4.505192 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4.561609 3.716816 2.999257 5.702629 4.724672 1.102876 2.173385 2.685083 4.193830 5.014590 4.648507 4.463470 3.159813 6.617712 5.655635 6.036319 5.328116 4.473420 5.540814 1.803134 0.000000 4.013651 2.553404 1.019332 3.431292 4.054178 4.586864 2.073497 4.587723 5.968379 4.242090 5.386019 5.633885 7.046507 5.043520 3.685086 4.699661 4.638104 5.291102 3.990665 5.328626 6.763080 6.179225 6.309883 4.787902 3.455435 0.000000 2.497359 3.228019 1.023814 2.627201 3.190914 4.046631 2.086612 4.264035 5.139989 3.180160 4.162098 4.539276 5.897117 3.937744 2.690818 4.532268 4.207976 4.906229 4.097939 5.040562 6.075406 5.080451 5.471152 3.943511 2.736577 1.782387 0.000000 3.119653 6.400009 5.511032 4.741662 5.789472 4.937013 5.473005 7.195372 4.991678 2.222179 1.099537 2.129127 2.783553 5.616424 5.969575 6.004410 4.494492 7.948537 7.588606 7.360853 5.469424 4.127397 5.813815 2.539866 3.131641 6.296834 4.955904 0.000000 4.042564 6.063234 4.635468 5.368433 6.534354 6.033785 5.221600 7.842591 6.798327 2.742150 2.120366 1.101585 2.230763 6.843824 6.360223 6.866221 5.473821 8.633358 7.834963 8.289962 7.396789 6.270704 7.603281 3.599389 2.434905 4.980870 4.134880 3.098543 0.000000 5.423678 8.387604 6.747181 7.183349 8.084868 7.877351 7.383639 9.558006 8.261578 4.584822 3.276123 2.169981 1.107603 8.113811 7.809315 8.854929 7.438630 10.195425 9.751823 10.030829 8.880442 7.463084 8.981702 5.402842 4.742827 7.190325 5.993250 3.557095 2.597500 0.000000 5.181308 8.380500 7.108712 6.947544 7.932766 7.328397 7.424968 9.402162 7.460765 4.199813 2.698303 2.173794 1.103947 7.800797 7.885783 8.368360 6.824950 10.095198 9.722421 9.693248 7.927864 6.572517 8.251085 4.729887 4.697537 7.712431 6.426272 2.472840 3.137318 1.790710 0.000000 5.936892 8.448277 7.180579 7.501557 8.654545 7.906932 7.628154 10.046285 8.331875 4.575151 3.272295 2.171657 1.107461 8.732993 8.562738 8.844703 7.248016 10.822224 10.180437 10.378598 8.761404 7.594583 9.206703 5.128182 4.685347 7.577494 6.621098 3.555973 2.600553 1.776687 1.790864 0.000000 1.1392772 0.3438947 0.3100540 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= 172 172 173 173 173 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 35309 LenC2= 6677 LenP2D= 21496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.98D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 172 172 172 172 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -919.305358605298 -919.301171029937 0.004187575361 -919.565182684538 -0.264011654600 -919.332811981250 0.232370703288 -919.665186702202 -0.332374720952 -919.700836777016 -0.035650074814 -919.702025842402 -0.001189065386 -919.702153251759 -0.000127409357 -919.702172836689 -0.000019584930 -919.702177315603 -0.000004478914 -919.702504852029 -0.000327536426 -919.702505260331 -0.000000408302 -919.702505215919 0.000000044412 -919.702505326894 -0.000000110975 -919.702505330486 -0.000000003592 -919.702505330747 -0.000000000261 -919.702505330807 -0.000000000060 -919.702505330821 -0.000000000013 -919.702505331 18 9.166639435586e+02 -4.076737574014e+03 1.282256311584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.09323682e-01 1.81381372e-01 8.56969265e-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 31 32 16 8 7 6 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 1 1 -0.002121150 -0.005753961 0.037135467 -0.005223364 0.008120245 -0.049649674 -0.000860006 0.006941682 0.008514676 -0.026392215 -0.015705984 -0.012844391 0.002646081 0.007146038 0.010727704 -0.004272026 0.003585821 -0.006961949 0.002823443 -0.005411232 0.040275060 -0.001338934 -0.000776552 -0.003507964 0.000403087 -0.002618139 -0.002645334 0.027205314 -0.000581617 -0.018588322 -0.005978405 -0.000877132 0.000697046 0.006822279 0.001515457 0.002176025 0.001739725 0.000116075 -0.000974956 0.004700946 -0.006451542 -0.000272903 0.004378157 0.003655887 0.005721679 -0.005368921 0.005089470 -0.000859978 0.005760508 0.003916669 -0.002104509 -0.004068831 -0.000082040 0.005024325 -0.000705986 0.006063867 -0.004038754 -0.002762663 -0.003345485 -0.005908813 -0.001725727 -0.003564396 -0.005772421 0.005710347 -0.000729002 0.005495841 -0.004367603 -0.002078252 0.006316470 -0.008588432 -0.004378004 -0.005069245 -0.001333319 0.005606641 -0.002320439 -0.000640034 0.002705969 -0.006310637 0.002621002 -0.004691398 0.002868516 0.000261155 -0.007328487 0.003296137 -0.002712815 0.008410068 -0.002828451 0.005336696 0.005264982 0.004919830 0.000047602 -0.005657229 0.002029957 0.008004088 0.001891582 -0.004539993 0.049649674 0.009940228 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -919.720671399003 -919.720679496045 -0.000008097042 -919.720679487716 0.000000008328 -919.720679517507 -0.000000029790 -919.720679524542 -0.000000007036 -919.720679526413 -0.000000001871 -919.720679526460 -0.000000000047 -919.720679526460 -0.000000000001 -919.720679526 8 9.158311307777e+02 -4.034187328757e+03 1.261475594459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 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 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 V V V V V V V V V V V V V V V V V V V -88.075702 -18.731721 -14.017161 -10.002104 -9.949345 -9.929280 -9.912150 -9.908864 -9.904546 -9.896669 -9.893226 -9.882025 -9.878771 -7.676357 -5.699660 -5.695060 -5.685667 -0.943189 -0.825249 -0.755674 -0.734501 -0.687735 -0.673692 -0.642570 -0.607019 -0.568334 -0.551762 -0.548712 -0.499810 -0.497353 -0.471103 -0.425321 -0.421151 -0.409418 -0.401327 -0.398994 -0.373191 -0.367846 -0.358060 -0.352820 -0.347353 -0.339560 -0.332411 -0.324710 -0.313148 -0.311465 -0.307031 -0.302017 -0.295555 -0.282340 -0.262217 -0.228048 -0.219830 -0.209011 -0.188422 -0.041943 -0.028510 0.005034 0.036355 0.061069 0.084680 0.095265 0.104889 0.108781 0.117255 0.121310 0.121830 0.131335 0.133516 0.146371 0.152454 0.154212 0.156819 0.160773 0.168316 0.171659 0.174542 0.175999 0.178597 0.189895 0.197613 0.217793 0.226988 0.233947 0.243146 0.252642 0.255240 0.260600 0.262789 0.277162 0.288252 0.296694 0.308885 0.319745 0.322572 0.326434 0.329443 0.339279 0.342517 0.350266 0.371822 0.383694 0.390252 0.398876 0.412809 0.419892 0.431662 0.449339 0.456774 0.474098 0.481745 0.495280 0.515289 0.521680 0.552625 0.561997 0.574333 0.579961 0.595211 0.619548 0.641494 0.653608 0.679263 0.752065 0.777442 0.804150 0.817902 0.827813 0.854312 0.874513 0.902228 0.912144 0.941814 0.949993 0.964388 0.981342 1.005431 1.014817 1.022229 1.050901 1.062664 1.064738 1.087858 1.105182 1.110771 1.125154 1.151791 1.169763 1.179588 1.191370 1.215661 1.231960 1.262022 1.299296 1.318844 1.339927 1.408291 1.444559 1.744642 5.177506 5.208159 5.303218 7.468278 22.377187 22.434594 22.554833 22.577334 22.594663 22.621085 22.639652 22.662727 22.682402 22.711011 31.470022 41.576993 191.711580 121.096148 29.117379 22.045467 15.957731 15.959828 15.956960 15.957472 15.956725 15.957875 15.957000 15.957565 15.957175 15.957264 18.393237 17.453423 17.460772 17.472648 2.479948 2.125756 1.511660 1.464905 1.560399 1.396516 1.538032 1.691569 1.476316 1.631579 1.602951 1.182589 1.472322 1.408917 1.209677 1.017778 1.063165 1.155422 1.262700 1.071891 1.046780 1.161814 1.549106 1.593013 1.397245 1.285576 1.109811 1.264577 1.199350 1.397556 1.318856 1.276796 1.250783 1.667674 1.975314 1.304275 2.047036 2.131243 1.803079 1.966368 1.833089 2.013814 1.373596 1.211301 1.068805 1.074025 1.109292 1.280623 1.167480 1.093110 1.110454 1.154735 1.273447 1.025082 1.183761 0.942180 1.155592 1.187751 1.180652 1.146767 1.120452 1.299231 1.178902 1.340151 1.132990 1.493419 1.414720 1.334256 1.202734 1.342877 1.303139 1.402512 1.635246 1.483429 1.228625 1.589608 1.513879 1.576067 1.329694 1.493577 1.723112 1.493020 1.710645 1.701388 1.557323 1.737316 2.337808 1.777327 1.811945 2.070324 2.720131 2.232203 2.522936 2.232092 2.548815 2.894040 2.646449 1.945054 1.887992 2.116012 2.692722 2.275348 2.466739 2.327094 2.104434 2.649648 2.491747 2.488590 2.525528 2.785676 2.845976 2.965638 3.039156 2.965424 2.942184 3.005613 3.055001 3.025523 3.163118 2.971389 2.998579 2.753432 2.778851 2.716521 2.567799 2.734058 2.614528 2.611283 2.674163 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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 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74108 1.22729 0.97861 1.00770 1.06592 0.90664 1.78819 1.81093 1.79501 0.21315 0.20964 0.21219 0.56029 0.85049 0.64615 0.34012 0.95580 0.56963 1.13252 0.85918 0.97218 0.85947 1.04961 1.29761 1.03019 0.34290 0.44359 0.27427 1.15914 0.83125 0.82546 0.73085 1.09998 0.97677 1.06188 0.40369 0.19654 0.32137 1.17455 0.81388 0.71454 0.70677 0.77544 0.86571 0.86684 0.10086 0.11946 0.05031 1.17431 0.81417 0.72209 0.63974 0.84659 0.93613 0.86541 0.02811 0.19263 0.15063 1.17427 0.81422 0.72131 0.63964 0.93451 0.85266 0.87492 0.20224 0.05549 0.13173 1.17460 0.81399 0.78936 0.24772 0.76160 0.88781 0.80705 0.11808 0.11768 0.05645 1.17423 0.81435 0.72256 0.70253 0.85604 0.93145 0.92164 0.13469 0.24298 0.20514 1.17423 0.81435 0.72197 0.69595 0.92531 0.86591 0.91667 0.23710 0.14209 0.21346 1.17434 0.81415 0.71982 0.81207 0.84784 0.95223 0.84257 0.10153 0.28393 0.15983 1.17445 0.81415 0.75509 0.45648 0.87493 0.92393 0.78598 0.00516 0.10583 0.22908 1.17450 0.81419 0.76138 0.46710 0.89104 0.91895 0.75289 0.02119 0.11123 0.23155 1.17422 0.81438 0.72726 0.70686 0.88049 0.92694 0.91528 0.14798 0.22783 0.20561 0.51228 0.25303 0.51273 0.26767 0.50854 0.23246 0.51496 0.27531 0.51034 0.27654 0.50932 0.24069 0.51187 0.26396 0.51057 0.27329 0.50787 0.26089 0.51254 0.26916 0.50941 0.22569 0.51049 0.22132 0.48874 0.18392 0.48004 0.19251 0.51416 0.24679 0.51551 0.26750 0.50649 0.26751 0.51005 0.26382 0.50660 0.26772 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 31 32 S O N C 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 H H 0.121161 -0.261536 -0.606918 -0.188363 -0.369823 -0.400980 0.225651 -0.705613 -0.707056 -0.708292 -0.125077 -0.144029 -0.726840 0.234688 0.219591 0.259005 0.209729 0.213114 0.249994 0.224162 0.216143 0.231243 0.218304 0.264901 0.268194 0.327335 0.327456 0.239049 0.216990 0.226001 0.226128 0.225690 0.00000 9.64162788e-01 1.23709095e-01 6.51412207e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4507 0.3144 1.6557 2.9742 -83.9917 -82.7183 -94.5836 5.8282 -6.2686 6.0500 3.1062 4.3796 -7.4857 5.8282 -6.2686 6.0500 57.7983 46.3138 -13.3378 12.0125 -4.8032 17.1558 7.0966 -1.6322 -0.6039 -11.0714 -3582.1084 -814.0803 -502.0741 24.6293 -55.7583 -42.1839 17.0970 -74.1591 24.9791 -784.2017 -741.5709 -243.2214 17.1328 -25.9192 16.6705 0 -919.7206795 8.355E-9 1.883E-5 2.3093616,3.2561092,-5.5654708,4.3331013,-4.6605853,4.4980512 C01 [X(C10H19N1O1S1)] 0.9641628 0.1237091 0.6514122 @ -0.000002548 0.000001320 0.000009024 0.000039927 -0.000045962 0.000055107 0.000019897 0.000011739 0.000005094 -0.000000234 0.000049532 -0.000024222 0.000021431 -0.000023352 -0.000000589 0.000036021 0.000022542 0.000050241 -0.000059075 -0.000021854 -0.000077994 -0.000013629 0.000006248 -0.000013936 -0.000017212 0.000011419 0.000025331 0.000008456 0.000002418 -0.000009259 -0.000018957 -0.000001460 0.000001436 0.000013963 -0.000000196 -0.000004232 0.000006583 0.000003199 -0.000000869 -0.000006080 0.000033627 0.000001406 -0.000005489 0.000018185 0.000019437 -0.000007159 -0.000010289 -0.000020375 -0.000005739 -0.000012922 -0.000030659 -0.000007328 0.000007790 0.000003848 -0.000001812 -0.000006398 -0.000002231 -0.000009421 -0.000001974 0.000003204 -0.000003098 -0.000021063 -0.000006262 -0.000013322 -0.000003908 0.000000673 -0.000004198 -0.000009694 0.000003530 0.000008612 -0.000007145 0.000000950 0.000004816 -0.000003906 -0.000006574 0.000015239 0.000004850 -0.000012801 -0.000007768 0.000008358 0.000012836 0.000004659 -0.000004515 0.000010936 0.000000886 0.000000877 -0.000001938 -0.000002752 0.000002197 0.000003504 0.000002785 -0.000003153 0.000005758 0.000002544 -0.000006512 -0.000000374 182.17809999999997 AuxInfo=1/0/N:13,8,9,12,5,6,11,10,7,4,3,2,1/E:(2,3)(5,6)/CRV:4.3,7.3,9.3,12.1/rA:32SO1NCCCC3CCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s1;s10;s11;s12;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s3;s3;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000048196 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H19NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.17809999999997 0 1 AuxInfo=1/0/N:13,8,9,12,5,6,11,10,7,4,3,2,1/E:(2,3)(5,6)/CRV:4.3,7.3,9.3,12.1/rA:32SO1NCCCC3CCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s1;s10;s11;s12;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s3;s3;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12400.inp" -scrdir="/scratch/" chk=000048196-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 000048196 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 32 16 14 12 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 1 1 31.9720718 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 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 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| 0.000160 0.000042 0.076989 0.024623 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.785000e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 937.1598992671 176 400 176 55 55 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 32 32 32 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 0 0 182.17809999999997 AuxInfo=1/0/N:13,8,9,12,5,6,11,10,7,4,3,2,1/E:(2,3)(5,6)/CRV:4.3,7.3,9.3,12.1/rA:32SO1NCCCC3CCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s1;s10;s11;s12;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s3;s3;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.042581 0.000000 3.026579 2.320042 0.000000 1.944510 2.471822 2.494068 0.000000 2.759016 3.342483 3.184913 1.565444 0.000000 2.894863 2.834549 3.767422 1.548200 2.600864 0.000000 2.885349 1.269301 1.380529 1.557014 2.534537 2.540160 0.000000 4.227495 3.365472 3.948192 2.609879 1.545358 3.125351 3.097947 0.000000 3.366103 4.341502 5.065651 2.607865 3.102148 1.540536 3.952156 3.648901 0.000000 1.920244 4.237182 3.485269 2.999137 4.339358 3.376240 3.369067 5.602660 4.065481 0.000000 2.797251 5.716760 4.686206 4.347064 5.512415 4.724156 4.796485 6.895563 5.115430 1.502734 0.000000 3.808441 6.432754 5.117505 5.359566 6.495694 5.898166 5.525273 7.883703 6.426452 2.529293 1.360231 0.000000 5.067365 7.941530 6.553415 6.759152 7.803844 7.264517 7.011916 9.246422 7.621225 3.946960 2.547950 1.510725 0.000000 2.829979 4.315413 4.113287 2.180568 1.106491 2.862964 3.486190 2.182505 2.781079 4.555757 5.548319 6.630367 7.822525 0.000000 2.865511 3.702837 2.877226 2.186384 1.106975 3.536968 2.732379 2.180262 4.117354 4.546374 5.599736 6.409998 7.675544 1.775107 0.000000 3.857390 2.489573 4.033761 2.150510 2.885886 1.105639 2.667714 2.833855 2.189496 4.312350 5.726433 6.838574 8.248281 3.329438 3.856029 0.000000 3.074583 2.946064 3.900841 2.175449 3.543046 1.106805 2.768011 4.143220 2.180586 2.870385 4.218205 5.353522 6.724227 3.840403 4.347338 1.751495 0.000000 4.935630 4.369617 4.698668 3.554230 2.182976 4.150396 4.053069 1.105143 4.450004 6.487809 7.694867 8.657673 9.965949 2.532415 2.478018 3.895778 5.199112 0.000000 4.614268 2.732115 3.558715 2.858833 2.205745 3.439828 2.750494 1.103757 4.318420 5.765458 7.143012 8.023430 9.449379 3.111224 2.579167 2.948418 4.295667 1.790095 0.000000 4.625393 3.630707 4.670212 2.922561 2.205800 2.852970 3.583969 1.104401 3.141926 5.840950 7.157178 8.253109 9.613829 2.525873 3.108282 2.364430 3.897602 1.784546 1.782267 0.000000 4.313836 4.893268 5.917939 3.548423 4.136982 2.182419 4.722198 4.468526 1.105182 4.671296 5.665675 6.990104 8.141342 3.845814 5.181304 2.547556 2.472098 5.277244 5.061515 3.767411 0.000000 2.903135 4.935945 5.213060 2.856735 3.391177 2.197057 4.310585 4.296234 1.105203 3.620385 4.415610 5.758352 6.832980 2.873542 4.240089 3.112760 2.586511 5.015124 5.022510 3.984020 1.791284 0.000000 3.852144 4.702026 5.408224 2.935091 2.839512 2.205467 4.314961 3.135470 1.105238 4.917204 5.955159 7.246876 8.426953 2.324646 3.886795 2.537585 3.109435 3.741726 3.991508 2.533806 1.781225 1.786811 0.000000 2.468060 4.175405 4.036316 3.040780 4.486037 2.876805 3.546873 5.587779 3.478738 1.103102 2.164376 3.306258 4.618584 4.645679 4.938574 3.797728 2.137227 6.548232 5.780586 5.616786 3.875148 3.128300 4.469199 0.000000 2.494741 3.771857 2.887741 3.172792 4.561609 3.716816 2.999257 5.702629 4.724672 1.102876 2.173386 2.685084 4.193830 5.014591 4.648506 4.463470 3.159813 6.617712 5.655635 6.036319 5.328116 4.473421 5.540814 1.803134 0.000000 4.013651 2.553404 1.019332 3.431292 4.054178 4.586863 2.073497 4.587723 5.968379 4.242090 5.386019 5.633885 7.046507 5.043520 3.685086 4.699661 4.638103 5.291103 3.990665 5.328626 6.763080 6.179225 6.309882 4.787901 3.455434 0.000000 2.497359 3.228019 1.023814 2.627201 3.190915 4.046631 2.086612 4.264036 5.139990 3.180159 4.162099 4.539276 5.897117 3.937744 2.690819 4.532268 4.207976 4.906230 4.097940 5.040563 6.075407 5.080452 5.471153 3.943510 2.736576 1.782386 0.000000 3.119653 6.400010 5.511032 4.741663 5.789472 4.937013 5.473006 7.195373 4.991678 2.222180 1.099537 2.129127 2.783552 5.616424 5.969575 6.004410 4.494493 7.948538 7.588607 7.360853 5.469425 4.127398 5.813815 2.539866 3.131643 6.296834 4.955905 0.000000 4.042564 6.063233 4.635468 5.368433 6.534353 6.033785 5.221600 7.842591 6.798328 2.742150 2.120367 1.101585 2.230763 6.843824 6.360222 6.866221 5.473821 8.633359 7.834963 8.289962 7.396789 6.270704 7.603281 3.599389 2.434905 4.980869 4.134880 3.098544 0.000000 5.423678 8.387604 6.747181 7.183350 8.084869 7.877351 7.383640 9.558007 8.261579 4.584822 3.276123 2.169981 1.107603 8.113812 7.809315 8.854929 7.438630 10.195426 9.751823 10.030829 8.880443 7.463085 8.981702 5.402843 4.742828 7.190325 5.993250 3.557095 2.597500 0.000000 5.181308 8.380499 7.108712 6.947544 7.932766 7.328396 7.424968 9.402162 7.460765 4.199813 2.698303 2.173794 1.103947 7.800797 7.885783 8.368360 6.824949 10.095197 9.722421 9.693247 7.927864 6.572517 8.251085 4.729887 4.697537 7.712430 6.426272 2.472839 3.137318 1.790710 0.000000 5.936892 8.448277 7.180579 7.501558 8.654546 7.906931 7.628155 10.046286 8.331875 4.575151 3.272295 2.171657 1.107461 8.732994 8.562738 8.844703 7.248016 10.822225 10.180438 10.378599 8.761405 7.594584 9.206704 5.128182 4.685347 7.577494 6.621098 3.555974 2.600553 1.776687 1.790865 0.000000 C10H19NOS 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 0 0 182.17809999999997 AuxInfo=1/0/N:13,8,9,12,5,6,11,10,7,4,3,2,1/E:(2,3)(5,6)/CRV:4.3,7.3,9.3,12.1/rA:32SO1NCCCC3CCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s6;s1;s10;s11;s12;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s3;s3;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1392772 0.3438947 0.3100540 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= 7260 NPrTT= 35309 LenC2= 6677 LenP2D= 21496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.98D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -919.335125261301 -919.217287884520 0.117837376781 -919.538259461113 -0.320971576592 -919.338344170183 0.199915290930 -919.697366545408 -0.359022375225 -919.719071913456 -0.021705368049 -919.720347658234 -0.001275744778 -919.720549601308 -0.000201943074 -919.720593808658 -0.000044207351 -919.720604328836 -0.000010520178 -919.720642174940 -0.000037846105 -919.720642122750 0.000000052191 -919.720642345799 -0.000000223049 -919.720642432459 -0.000000086661 -919.720642481716 -0.000000049257 -919.720642482623 -0.000000000906 -919.720642482686 -0.000000000063 -919.720642482721 -0.000000000035 -919.720642483 18 9.158313456476e+02 -4.034187785481e+03 1.261475898084e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095576. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.72D-15 1.01D-09 XBig12= 2.53D+02 8.70D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.72D-15 1.01D-09 XBig12= 6.12D+01 1.51D+00. 96 vectors produced by pass 2 Test12= 6.72D-15 1.01D-09 XBig12= 1.30D-01 3.32D-02. 96 vectors produced by pass 3 Test12= 6.72D-15 1.01D-09 XBig12= 4.12D-05 6.87D-04. 41 vectors produced by pass 4 Test12= 6.72D-15 1.01D-09 XBig12= 3.11D-09 5.51D-06. 3 vectors produced by pass 5 Test12= 6.72D-15 1.01D-09 XBig12= 1.16D-13 3.07D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 428 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.951 -9.328 124.811 -4.511 0.711 109.832 294.747 -23.590 207.652 -26.167 -4.460 210.270 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1522.300S 2017-05-13T11:49:43.000+02:00 -88.07568 -18.73172 -14.01716 -10.00210 -9.94933 -9.92928 -9.91215 -9.90886 -9.90454 -9.89667 -9.89323 -9.88202 -9.87877 -7.67634 -5.69965 -5.69504 -5.68565 -0.94319 -0.82525 -0.75567 -0.73450 -0.68773 -0.67369 -0.64257 -0.60702 -0.56833 -0.55176 -0.54871 -0.49981 -0.49735 -0.47110 -0.42532 -0.42115 -0.40942 -0.40133 -0.39899 -0.37319 -0.36784 -0.35806 -0.35282 -0.34735 -0.33956 -0.33241 -0.32471 -0.31315 -0.31146 -0.30703 -0.30202 -0.29555 -0.28234 -0.26221 -0.22805 -0.21983 -0.20900 -0.18842 -0.04194 -0.02850 0.00505 0.03636 0.06107 0.08468 0.09527 0.10489 0.10878 0.11726 0.12131 0.12183 0.13134 0.13352 0.14637 0.15246 0.15422 0.15683 0.16077 0.16832 0.17166 0.17454 0.17600 0.17860 0.18989 0.19761 0.21780 0.22699 0.23395 0.24315 0.25267 0.25525 0.26061 0.26281 0.27718 0.28826 0.29670 0.30889 0.31975 0.32258 0.32645 0.32944 0.33929 0.34252 0.35027 0.37182 0.38367 0.39026 0.39888 0.41281 0.41990 0.43168 0.44935 0.45678 0.47410 0.48174 0.49529 0.51530 0.52170 0.55262 0.56200 0.57434 0.57997 0.59522 0.61957 0.64150 0.65361 0.67927 0.75208 0.77746 0.80416 0.81790 0.82783 0.85431 0.87451 0.90223 0.91215 0.94182 0.95000 0.96439 0.98135 1.00544 1.01482 1.02223 1.05091 1.06267 1.06475 1.08786 1.10518 1.11078 1.12516 1.15180 1.16977 1.17959 1.19138 1.21566 1.23196 1.26203 1.29930 1.31885 1.33994 1.40828 1.44457 1.74464 5.17752 5.20818 5.30325 7.46829 22.37719 22.43460 22.55484 22.57734 22.59466 22.62109 22.63966 22.66273 22.68240 22.71101 31.47003 41.57699 191.71160 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 31 32 S O N C 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 H H 0.121135 -0.261553 -0.606962 -0.188029 -0.369931 -0.401182 0.225658 -0.705609 -0.707075 -0.708264 -0.125127 -0.144037 -0.726811 0.234697 0.219601 0.259053 0.209743 0.213115 0.249999 0.224163 0.216152 0.231250 0.218313 0.264887 0.268183 0.327332 0.327450 0.239058 0.216992 0.225992 0.226128 0.225682 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O N C C C C C C C C C C 0.121135 -0.261553 0.047820 -0.188029 0.084367 0.067614 0.225658 -0.018332 -0.041360 -0.175194 0.113931 0.072954 -0.049010 0.00000 9.89023554e-01 -8.99696801e-02 -6.18863048e-01 1.92950927e+02 -9.32836578e+00 1.24811228e+02 -4.51138027e+00 7.10599978e-01 1.09832064e+02 -13.5655 -5.3403 0.0010 0.0021 0.0026 8.4545 17.5205 41.2090 49.2862 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4750 40.9547 49.2552 86.1863 93.1672 107.8088 127.0534 148.1273 159.8448 196.7599 197.6714 219.5599 246.5232 253.5982 272.8559 295.5730 306.8726 332.7876 367.5101 394.7492 410.1164 501.8490 529.7696 577.4514 614.8123 637.4145 659.2942 716.3071 727.5036 788.2537 796.1346 825.2668 870.7085 906.6865 930.9792 934.3510 977.9193 1021.6373 1044.3522 1047.2974 1061.8504 1076.0639 1084.4940 1093.0920 1108.5887 1145.4824 1171.1053 1173.1351 1229.0339 1258.0832 1270.2427 1294.5560 1303.6414 1308.9595 1333.9062 1343.7167 1389.3889 1394.8083 1394.8754 1455.3261 1460.8762 1462.0577 1467.6177 1470.3934 1477.3676 1481.9919 1487.4243 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