Gaussian 09 GINC-KIMIK2070 CBGUSER 000184415 EM64L-G09RevD.01 14-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 282.25239999999985 0 1 AuxInfo=1/0/N:21,19,20,15,14,16,17,10,9,8,12,13,6,5,7,18,11,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:34SOO1N2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s5;s6;s1s4;s1s7;s11;s9;s10s14;s13;s13;s2s3s8;s16;s17;s19s20;s8;s8;s9;s10;s12;s14;s15;s16;s17;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27551.inp" -scrdir="/scratch/" chk=000184415.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 000184415 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R33 R34 R35 R36 1 1 2 2 3 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 16 16 17 17 19 19 20 20 21 11 12 18 34 18 7 11 6 7 9 8 10 12 18 22 23 14 24 15 25 13 26 16 17 15 27 28 19 29 20 30 21 31 21 32 33 1.7835 1.7296 1.3763 0.9952 1.2085 1.4192 1.3155 1.4081 1.4726 1.4067 1.5051 1.4044 1.3697 1.5013 1.1163 1.1161 1.3948 1.0922 1.3951 1.0904 1.4573 1.0865 1.4071 1.4055 1.3993 1.0891 1.0892 1.3963 1.0922 1.3969 1.0902 1.3987 1.0893 1.3989 1.0893 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 18 7 6 6 7 5 5 8 4 4 5 6 6 6 18 18 22 5 5 14 6 6 15 1 1 4 1 1 7 11 11 16 9 9 15 10 10 14 13 13 19 13 13 20 2 2 3 16 16 21 17 17 21 19 19 20 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 12 34 11 7 9 9 8 10 10 5 12 12 18 22 23 22 23 23 14 24 24 15 25 25 4 13 13 7 26 26 16 17 17 15 27 27 14 28 28 19 29 29 20 30 30 3 8 8 21 31 31 21 32 32 20 33 33 90.5124 112.9172 112.0746 122.2452 119.4755 118.2784 122.0293 119.5723 118.3903 117.9137 115.1338 126.9325 110.6522 110.1274 111.3969 110.3792 109.1032 105.0431 120.4887 119.2638 120.2466 120.4808 119.6667 119.8525 112.2768 120.153 127.5604 110.0008 122.1543 127.8443 119.4274 120.7234 119.8493 119.9514 119.9617 120.087 120.0126 119.9518 120.0352 119.9152 119.6346 120.4489 119.7761 120.6702 119.5508 119.7151 109.8692 130.4085 120.1529 119.8088 120.0382 120.2963 119.7522 119.9513 120.0068 120.006 119.987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 34 34 11 11 7 7 7 7 9 9 6 6 9 9 6 6 7 7 5 5 5 10 10 10 5 5 8 8 4 4 5 5 6 6 22 22 23 23 5 5 24 24 6 6 25 25 1 1 4 4 11 11 17 17 11 11 16 16 9 9 27 27 13 13 29 29 13 13 30 30 16 16 31 31 17 17 32 32 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 11 11 12 12 18 18 7 7 11 11 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 12 12 12 12 18 18 18 18 18 18 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 13 7 26 3 8 5 12 1 13 8 10 8 10 4 12 4 12 14 24 14 24 18 22 23 18 22 23 15 25 15 25 1 26 1 26 2 3 2 3 2 3 15 27 15 27 14 28 14 28 16 17 16 17 19 29 19 29 20 30 20 30 10 28 10 28 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 33 0.3155 179.2636 -0.3671 179.3874 -1.249 179.6298 -178.6067 -0.1205 -0.1708 -179.0234 2.9869 -178.0602 -177.3573 1.5956 -126.8829 54.8316 53.4574 -124.8281 -1.3179 178.34 178.3515 -1.9906 -99.6198 138.0711 21.9358 81.4154 -40.8937 -157.0291 -0.7898 179.1667 178.2012 -1.8423 0.3562 -179.3805 178.6827 -1.054 -106.1553 74.8471 16.0065 -162.9911 130.9467 -48.0509 0.2144 -179.8304 -179.4401 0.5151 -0.3179 179.9024 179.7256 -0.054 -146.9626 33.0967 31.8095 -148.1311 179.4296 -0.9885 -0.6292 178.9527 -179.4508 1.1727 0.6088 -178.7678 0.6086 -179.612 -179.3466 0.4328 0.2053 -179.9389 -179.3732 0.4827 -0.1659 179.9758 179.2177 -0.6407 0.2392 -179.9438 -179.6163 0.2007 -0.2592 179.9238 179.5988 -0.2182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 204 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 34 34 34 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= 12246 NPrTT= 62607 LenC2= 10369 LenP2D= 32938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.49D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00516 0.01114 0.01343 0.01597 0.01645 0.01802 0.01818 0.02002 0.02010 0.02017 0.02050 0.02061 0.02069 0.02073 0.02084 0.02099 0.02103 0.02105 0.02113 0.02117 0.02121 0.02123 0.02137 0.02269 0.02852 0.04227 0.04526 0.04623 0.06294 0.06655 0.09811 0.13473 0.15654 0.15858 0.15939 0.15977 0.15999 0.16000 0.16000 0.16000 0.16005 0.16014 0.16029 0.21177 0.21978 0.21998 0.22006 0.22509 0.22972 0.23478 0.23838 0.24443 0.24593 0.24950 0.24998 0.25035 0.25356 0.26214 0.27560 0.30463 0.31909 0.31978 0.32100 0.32303 0.34552 0.34577 0.34755 0.34783 0.34895 0.34898 0.34903 0.34914 0.34930 0.35213 0.35490 0.37407 0.38854 0.41256 0.41355 0.41597 0.41836 0.44169 0.44930 0.45280 0.45551 0.45756 0.45900 0.46288 0.46822 0.48372 0.48500 0.49604 0.60461 0.66618 0.95095 RFO step: Lambda=-1.77084781D-07. 1 2 3 0.00133146 0.00000129 0.00000000 0.00000129 0.00000100 0.00000100 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 R33 R34 R35 R36 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 3.51129 3.37318 2.64440 1.88268 2.36815 2.66248 2.50272 2.70092 2.80778 2.69254 2.89781 2.68127 2.63577 2.87445 2.08278 2.08218 2.65860 2.06763 2.66287 2.07181 2.77416 2.06181 2.69208 2.68638 2.67330 2.07006 2.07009 2.66158 2.06798 2.66429 2.07268 2.67552 2.07041 2.67353 2.07004 2.07024 1.52517 1.91066 1.98413 2.17363 2.06925 2.04021 2.15210 2.08040 2.04984 2.06392 1.99619 2.22161 1.94837 1.90687 1.93427 1.88485 1.88632 1.90197 2.12179 2.05725 2.10414 2.12150 2.06941 2.09224 1.96754 2.12314 2.19246 1.95167 2.08947 2.23993 2.07549 2.13091 2.07679 2.08928 2.09331 2.10059 2.08340 2.09629 2.10341 2.09985 2.06736 2.11598 2.10249 2.09516 2.08553 2.12333 1.94397 2.21575 2.10092 2.08876 2.09351 2.09878 2.08926 2.09515 2.08755 2.09856 2.09708 -0.00046 3.13142 -0.00619 3.07114 -0.03576 3.08969 -3.09988 -0.01220 0.00701 -3.12441 0.06991 -3.11717 -3.05667 0.03944 -2.54485 0.65848 0.58196 -2.49790 -0.03598 3.10480 3.11948 -0.02292 -1.76699 2.43267 0.33670 1.41935 -0.66418 -2.76015 -0.01525 3.13427 3.08350 -0.05016 0.01159 -3.05884 3.09349 0.02306 -1.60206 1.52234 0.49446 -2.66433 2.54962 -0.60917 0.00712 -3.13287 -3.13364 0.00956 -0.01393 3.14146 3.11963 -0.00817 -3.08758 0.05476 0.04299 -3.09786 -3.14049 0.00457 0.00037 -3.13775 3.14151 0.00241 0.00066 -3.13843 0.01805 -3.13740 -3.12516 0.00258 -0.00099 -3.14038 3.13703 -0.00236 -0.00109 -3.14117 3.13802 -0.00206 0.00057 -3.14069 3.13995 -0.00131 0.00047 -3.14145 3.14054 -0.00138 -0.00004 0.00010 -0.00002 -0.00001 0.00004 -0.00006 0.00003 -0.00004 -0.00002 0.00001 -0.00001 0.00000 -0.00005 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00007 0.00001 0.00005 -0.00007 0.00000 0.00006 0.00004 0.00002 -0.00006 -0.00003 0.00000 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 0.00002 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00004 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00004 0.00000 0.00000 -0.00002 0.00005 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00026 0.00025 0.00051 -0.00006 -0.00023 -0.00017 -0.00034 0.00010 0.00009 0.00000 0.00000 -0.00011 -0.00012 -0.00036 -0.00037 0.00005 0.00000 0.00005 0.00001 -0.00004 0.00000 -0.00003 0.00001 3.51089 3.37357 2.64438 1.88269 2.36821 2.66236 2.50285 2.70093 2.80779 2.69253 2.89776 2.68125 2.63562 2.87436 2.08282 2.08215 2.65860 2.06761 2.66285 2.07178 2.77411 2.06177 2.69209 2.68641 2.67326 2.07005 2.07007 2.66157 2.06795 2.66425 2.07265 2.67547 2.07039 2.67352 2.07002 2.07022 1.52508 1.91052 1.98403 2.17352 2.06929 2.04028 2.15190 2.08037 2.05005 2.06393 1.99624 2.22151 1.94820 1.90700 1.93445 1.88488 1.88613 1.90199 2.12174 2.05734 2.10410 2.12149 2.06945 2.09221 1.96772 2.12324 2.19219 1.95162 2.08933 2.24011 2.07546 2.13093 2.07680 2.08930 2.09328 2.10060 2.08342 2.09627 2.10341 2.09980 2.06730 2.11608 2.10251 2.09510 2.08557 2.12334 1.94397 2.21574 2.10094 2.08877 2.09347 2.09874 2.08930 2.09514 2.08758 2.09855 2.09706 -0.00068 3.13205 -0.00667 3.07067 -0.03553 3.08941 -3.10047 -0.01348 0.00788 -3.12444 0.07013 -3.11719 -3.05662 0.03925 -2.54546 0.65864 0.58151 -2.49757 -0.03589 3.10482 3.11941 -0.02307 -1.76705 2.43259 0.33639 1.41952 -0.66402 -2.76022 -0.01508 3.13424 3.08344 -0.05042 0.01266 -3.05776 3.09380 0.02338 -1.59949 1.52437 0.49711 -2.66223 2.55222 -0.60712 0.00716 -3.13272 -3.13353 0.00978 -0.01397 3.14158 3.11979 -0.00784 -3.08603 0.05655 0.04552 -3.09509 -3.14051 0.00465 0.00013 -3.13790 3.14152 0.00268 0.00092 -3.13793 0.01798 -3.13763 -3.12533 0.00224 -0.00090 -3.14029 3.13703 -0.00236 -0.00120 -3.14129 3.13766 -0.00243 0.00062 -3.14069 3.14000 -0.00131 0.00043 -3.14145 3.14051 -0.00137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000020 0.004833 0.001332 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.152340e-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 R32 R33 R34 R35 R36 1 1 2 2 3 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 16 16 17 17 19 19 20 20 21 11 12 18 34 18 7 11 6 7 9 8 10 12 18 22 23 14 24 15 25 13 26 16 17 15 27 28 19 29 20 30 21 31 21 32 33 1.8581 1.785 1.3994 0.9963 1.2532 1.4089 1.3244 1.4293 1.4858 1.4248 1.5335 1.4189 1.3948 1.5211 1.1022 1.1018 1.4069 1.0941 1.4091 1.0964 1.468 1.0911 1.4246 1.4216 1.4147 1.0954 1.0954 1.4084 1.0943 1.4099 1.0968 1.4158 1.0956 1.4148 1.0954 1.0955 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 18 7 6 6 7 5 5 8 4 4 5 6 6 6 18 18 22 5 5 14 6 6 15 1 1 4 1 1 7 11 11 16 9 9 15 10 10 14 13 13 19 13 13 20 2 2 3 16 16 21 17 17 21 19 19 20 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 12 34 11 7 9 9 8 10 10 5 12 12 18 22 23 22 23 23 14 24 24 15 25 25 4 13 13 7 26 26 16 17 17 15 27 27 14 28 28 19 29 29 20 30 30 3 8 8 21 31 31 21 32 32 20 33 33 87.3861 109.4728 113.6823 124.54 118.5591 116.8956 123.306 119.1979 117.4474 118.2539 114.3734 127.2887 111.6335 109.2556 110.8253 107.9939 108.0784 108.9747 121.5697 117.8717 120.5586 121.5531 118.5686 119.8768 112.7318 121.6469 125.6187 111.8224 119.7176 128.3384 118.9167 122.0921 118.9912 119.7072 119.9376 120.3552 119.37 120.1085 120.5168 120.3123 118.4508 121.2366 120.464 120.0436 119.4922 121.658 111.3815 126.9531 120.3738 119.677 119.9491 120.2511 119.7055 120.0434 119.6076 120.2388 120.1536 -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 = 0.0|-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 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 12 12 11 11 34 34 11 11 7 7 7 7 9 9 6 6 9 9 6 6 7 7 5 5 5 10 10 10 5 5 8 8 4 4 5 5 6 6 22 22 23 23 5 5 24 24 6 6 25 25 1 1 4 4 11 11 17 17 11 11 16 16 9 9 27 27 13 13 29 29 13 13 30 30 16 16 31 31 17 17 32 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 11 11 12 12 18 18 7 7 11 11 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 12 12 12 12 18 18 18 18 18 18 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 13 7 26 3 8 5 12 1 13 8 10 8 10 4 12 4 12 14 24 14 24 18 22 23 18 22 23 15 25 15 25 1 26 1 26 2 3 2 3 2 3 15 27 15 27 14 28 14 28 16 17 16 17 19 29 19 29 20 30 20 30 10 28 10 28 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 -0.0263 179.4172 -0.3549 175.9633 -2.049 177.026 -177.6101 -0.6993 0.4018 -179.0154 4.0056 -178.6008 -175.1342 2.2595 -145.8089 37.7284 33.3438 -143.1189 -2.0613 177.8921 178.7332 -1.3133 -101.2409 139.3817 19.2914 81.3229 -38.0545 -158.1449 -0.8739 179.5807 176.6716 -2.8738 0.6642 -175.2584 177.2436 1.321 -91.7912 87.2236 28.3302 -152.655 146.0826 -34.9026 0.4077 -179.5003 -179.5445 0.5476 -0.798 179.9924 178.7415 -0.4681 -176.9055 3.1374 2.4631 -177.4941 -179.937 0.2618 0.0215 -179.7797 179.9951 0.1382 0.038 -179.8189 1.034 -179.7598 -179.0585 0.1478 -0.057 -179.9305 179.7385 -0.135 -0.0623 -179.9755 179.7955 -0.1178 0.0329 -179.9485 179.9061 -0.0753 0.0267 -179.9919 179.9396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 282.25239999999985 AuxInfo=1/0/N:21,19,20,15,14,16,17,10,9,8,12,13,6,5,7,18,11,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:34SOO1N2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s5;s6;s1s4;s1s7;s11;s9;s10s14;s13;s13;s2s3s8;s16;s17;s19s20;s8;s8;s9;s10;s12;s14;s15;s16;s17;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.304001 0.000000 4.501535 2.236809 0.000000 2.586536 6.293892 5.093612 0.000000 3.994078 4.506040 3.738099 2.477845 0.000000 4.809545 3.304892 3.174803 3.623020 1.408093 0.000000 2.547122 5.026732 3.748797 1.419226 1.472642 2.522724 0.000000 4.660738 2.356339 2.462969 4.093872 2.548691 1.505054 2.992900 0.000000 4.894578 5.597851 4.907724 3.019400 1.406690 2.431206 2.471896 3.827613 0.000000 6.175157 3.551332 4.023395 4.798865 2.430447 1.404425 3.797192 2.499532 2.793579 0.000000 1.783470 6.946950 5.494631 1.315524 3.623145 4.684554 2.268945 4.871997 4.241026 5.959398 0.000000 1.729550 4.831253 3.085060 2.354028 2.543350 3.224699 1.369669 3.213914 3.613359 4.557360 2.495451 0.000000 2.813487 8.318611 6.901297 2.488336 4.952209 6.028347 3.687178 6.197793 5.401599 7.260049 1.457334 3.917049 0.000000 6.236880 5.742707 5.491492 4.358621 2.432141 2.807474 3.761730 4.311459 1.394824 2.420235 5.613425 4.836896 6.744236 0.000000 6.781370 4.855758 5.115420 5.096569 2.807173 2.430352 4.278834 3.791704 2.419214 1.395141 6.347956 5.219476 7.568882 1.399328 0.000000 4.039587 8.875815 7.740381 3.020507 5.414491 6.413886 4.379262 6.621265 5.762631 7.539480 2.473629 4.902751 1.407118 6.988907 7.792203 0.000000 3.185721 9.264829 7.631114 3.681329 6.058953 7.169722 4.708593 7.288822 6.474043 8.432681 2.488437 4.636367 1.405538 7.845588 8.728512 2.433979 0.000000 4.953243 1.376267 1.208462 5.029020 3.419751 2.472401 3.731436 1.501257 4.632903 3.206904 5.625864 3.455636 7.019456 5.058963 4.469100 7.661612 7.929368 0.000000 5.177763 10.232305 9.084910 4.397015 6.794631 7.799287 5.762733 7.985592 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3.179786 2.356366 2.581496 3.227683 1.394787 3.181893 3.735602 4.602634 2.517190 0.000000 2.910322 8.705626 7.138145 2.484685 4.962967 6.187870 3.701954 6.565285 5.244748 7.371740 1.468020 3.960424 0.000000 6.383068 5.638629 5.763064 4.272879 2.471507 2.845568 3.794386 4.375414 1.406872 2.437668 5.566977 4.973599 6.603329 0.000000 6.939661 4.710113 5.362758 5.116572 2.853930 2.468061 4.336764 3.841046 2.439901 1.409129 6.393495 5.329108 7.563294 1.414652 0.000000 4.219497 9.421824 8.088862 2.933542 5.309303 6.592158 4.331139 7.184741 5.269392 7.606977 2.491384 4.954462 1.424586 6.500432 7.583896 0.000000 3.221268 9.578976 7.809067 3.764014 6.178950 7.339919 4.804365 7.537923 6.567351 8.596895 2.528520 4.715822 1.421574 7.948300 8.875034 2.452223 0.000000 5.165332 1.399354 1.253171 5.282181 3.517601 2.526866 3.895318 1.521093 4.744805 3.255812 5.912798 3.534608 7.367691 5.169462 4.550748 8.156844 8.198491 0.000000 5.366682 10.819693 9.453405 4.341303 6.704857 7.986159 5.735973 8.565878 6.584420 8.971186 3.788155 6.295161 2.457344 7.755161 8.886166 1.408447 2.824584 9.547179 0.000000 4.626972 10.958004 9.217364 4.941001 7.412610 8.613855 6.102113 8.864936 7.662079 9.824170 3.814612 6.111371 2.457830 9.002304 10.009748 2.827008 1.409880 9.584255 2.446507 0.000000 5.539596 11.527717 9.964096 5.178903 7.644380 8.903403 6.498621 9.326801 7.675795 9.996784 4.311023 6.792062 2.843364 8.923945 10.021161 2.450486 2.449311 10.196145 1.415823 1.414773 0.000000 5.762313 2.453011 3.287014 5.198266 3.404131 2.163554 4.046557 1.102158 4.540043 2.666845 6.021863 4.207284 7.358090 4.799192 4.032295 7.883287 8.353535 2.136413 9.234853 9.639734 10.040340 0.000000 4.001080 3.269912 2.687913 3.857924 2.740322 2.183327 2.713575 1.101841 4.134198 3.421308 4.445716 2.573228 5.803499 4.899826 4.618386 6.520641 6.684351 2.137280 7.869392 8.006618 8.534740 1.794027 0.000000 4.859490 6.507522 5.840898 2.529813 2.164466 3.435199 2.633033 4.764805 1.094143 3.896993 3.724650 3.909469 4.595578 2.177538 3.436677 4.484881 5.930093 5.599755 5.738632 6.926189 6.851217 5.480072 4.828704 0.000000 7.058091 2.918996 4.305203 5.856798 3.443551 2.168635 4.742164 2.680308 3.899338 1.096356 6.979784 5.315258 8.308405 3.432871 2.174118 8.592042 9.493324 3.194568 9.958402 10.745339 10.960518 2.460518 3.716656 4.993193 0.000000 2.511490 4.134368 2.163025 3.406892 2.989686 3.211498 2.241388 2.848418 4.242416 4.526887 3.588155 1.091065 5.009988 5.308300 5.425688 6.042013 5.655094 2.753525 7.374274 7.063265 7.822436 3.902455 2.392877 4.602960 5.071620 0.000000 7.161834 6.658432 6.791603 4.907570 3.459303 3.940938 4.652376 5.470409 2.171973 3.434367 6.178057 5.875574 7.059008 1.095428 2.183451 6.779201 8.421200 6.236965 7.929250 9.370289 9.159095 5.866557 5.975528 2.509861 4.343815 6.273140 0.000000 8.031632 5.212763 6.177099 6.181943 3.949326 3.456531 5.432015 4.699252 3.436410 2.175851 7.469994 6.406536 8.607654 2.185191 1.095445 8.555111 9.936165 5.305890 9.821571 11.044152 10.999172 4.725128 5.560446 4.349069 2.504795 6.448420 2.524494 0.000000 4.529286 8.975660 7.862048 2.581400 4.684021 5.967747 3.965396 6.722195 4.466099 6.852698 2.675327 4.864673 2.170805 5.603066 6.715278 1.094329 3.436209 7.789916 2.186283 3.921168 3.449546 7.363678 6.179272 3.677938 7.856127 5.945683 5.826595 7.642169 0.000000 2.752027 9.295562 7.375149 4.089233 6.321816 7.380463 4.864209 7.405380 6.888986 8.707399 2.766331 4.457705 2.187494 8.294043 9.118816 3.449946 1.096813 7.897664 3.921364 2.171023 3.439171 8.260020 6.512590 6.358376 9.544398 5.261061 8.858665 10.202344 4.344938 0.000000 6.343107 11.452010 10.229920 4.994611 7.201427 8.478952 6.402440 9.168702 6.908007 9.343539 4.660903 7.117329 3.447945 7.952469 9.127504 2.170740 3.920196 10.232415 1.095613 3.440145 2.180305 9.775512 8.537500 6.028936 10.341367 8.206625 8.001879 9.992657 2.518438 5.016977 0.000000 5.203969 11.681786 9.837909 5.901032 8.342090 9.506917 6.976533 9.659381 8.658834 10.759176 4.697713 6.825051 3.447562 10.017395 11.000274 3.922426 2.172176 10.292237 3.440770 1.095420 2.180213 10.445971 8.760176 7.940335 11.656044 7.703373 10.406586 12.047761 5.016561 2.492677 4.347665 0.000000 6.600027 12.617590 11.055232 6.252430 8.705129 9.968827 7.585496 10.402571 8.679847 11.037268 5.406511 7.885278 3.938885 9.891474 11.018030 3.442856 3.441729 11.287900 2.183339 2.181480 1.095522 11.095226 9.604399 7.823514 12.005885 8.911218 10.066512 11.973731 4.357327 4.342097 2.514498 2.513504 0.000000 6.960420 0.996273 2.392857 7.164531 5.195796 4.064307 5.759583 3.282011 6.210625 4.213212 7.811817 5.373648 9.275805 6.308568 5.409397 10.070251 10.073287 1.969835 11.467243 11.471475 12.114914 3.427974 4.039821 7.137223 3.728877 4.469049 7.290857 5.859564 9.674812 9.710396 12.141287 12.146651 13.209268 0.000000 0.5821359 0.1420650 0.1175327 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= 234 234 234 234 234 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 62607 LenC2= 10289 LenP2D= 32657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.95D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 232 232 233 233 233 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1257.26172315273 -1257.22658006878 0.035143083956 -1257.51634785459 -0.289767785816 -1257.54663441719 -0.030286562602 -1257.66184505825 -0.115210641055 -1257.66567263666 -0.003827578408 -1257.66656614812 -0.000893511462 -1257.66666181258 -0.000095664463 -1257.66668931064 -0.000027498054 -1257.66663195812 0.000057352517 -1257.66663833586 -0.000006377739 -1257.66663562396 0.000002711902 -1257.66663900617 -0.000003382213 -1257.66663909725 -0.000000091078 -1257.66663909911 -0.000000001860 -1257.66663909922 -0.000000000117 -1257.66663909928 -0.000000000055 -1257.66663909930 -0.000000000018 -1257.66663910 18 1.253461628852e+03 -6.210916618640e+03 2.068844032819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99233823e-01 1.87655461e-01 2.80404547e-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 33 34 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025323154 0.033174558 -0.024360680 0.024228979 0.006138252 0.017338396 -0.029329634 0.008925516 -0.063703648 0.014724210 -0.008778581 0.005809332 -0.004852639 0.001934841 -0.004500158 0.000535344 0.001135039 0.001608695 -0.004654298 -0.020374153 0.016765277 -0.014291368 0.006823604 0.020423642 -0.006569047 -0.005874472 -0.002266438 0.005226560 0.002604294 0.002329015 -0.001450892 -0.004060106 0.001502726 0.013172267 0.004870629 -0.004819298 0.008561358 -0.000261668 -0.000372606 -0.000019536 -0.010425693 -0.001898529 0.010435826 -0.004684400 0.002122421 0.005862207 -0.004333908 0.007299115 -0.002149644 0.003811401 -0.005521590 0.019150786 -0.000147109 0.047005066 -0.000533391 -0.004333784 0.008745255 -0.006758875 0.002709313 -0.007442777 -0.011438861 -0.002170653 0.002156553 0.001308933 -0.000097945 -0.010552345 0.006413224 -0.002480086 -0.005391678 -0.001621863 0.000130263 -0.000659828 0.002263895 0.002564670 0.002223721 0.000350250 0.001223153 -0.000264687 0.000515998 -0.004269063 -0.000924413 0.003822729 -0.002060794 0.001096047 0.002202902 0.000561363 0.000082842 0.002070054 0.001320414 -0.003241763 -0.001011709 -0.001492845 0.003818208 -0.003049486 0.000576663 -0.002945078 -0.004315619 -0.000875950 0.000896210 -0.003475505 -0.001782761 -0.002357005 0.063703648 0.011771566 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1257.68412740457 -1257.68417065294 -0.000043248371 -1257.68416977652 0.000000876422 -1257.68417093946 -0.000001162945 -1257.68417100117 -0.000000061714 -1257.68417101815 -0.000000016971 -1257.68417101863 -0.000000000486 -1257.68417101873 -0.000000000102 -1257.68417101874 -0.000000000005 -1257.68417102 9 1.252389694893e+03 -6.160168014036e+03 2.044071170934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 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1.17452 0.81381 0.75741 0.68598 0.93178 0.79920 0.80299 0.00442 0.19467 0.25583 1.17440 0.81394 0.74386 0.78424 0.85578 0.90397 0.84520 0.19049 0.21116 0.25292 1.17435 0.81386 0.75434 0.44740 0.89313 0.88105 0.83531 -0.20275 -0.14045 0.03079 1.17441 0.81413 0.75409 0.53790 0.90089 0.94126 0.76525 -0.01518 0.14911 0.22439 1.17441 0.81414 0.75541 0.52869 0.91904 0.91951 0.76616 0.11354 0.01827 0.23040 1.17439 0.81399 0.75470 0.56093 0.94607 0.85888 0.80196 0.12206 0.15538 0.19542 1.17438 0.81401 0.75171 0.56100 0.91682 0.87867 0.81666 0.03635 0.19348 0.21690 1.17473 0.81389 0.81418 0.24381 0.78809 0.73597 0.88178 0.05644 0.16372 0.10366 1.17441 0.81413 0.75484 0.52892 0.91380 0.87900 0.81284 -0.04806 0.18095 0.21076 1.17441 0.81413 0.75495 0.52728 0.92864 0.86740 0.80989 0.08279 0.09404 0.17850 1.17443 0.81416 0.75738 0.52741 0.93709 0.85950 0.80055 0.12809 0.08005 0.15990 0.50810 0.23098 0.50610 0.22495 0.51289 0.22271 0.51487 0.23483 0.49609 0.15753 0.51571 0.25313 0.51570 0.25467 0.51188 0.21509 0.51501 0.25323 0.51561 0.25414 0.51566 0.25505 0.51549 0.25249 0.47241 0.14793 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 33 34 S O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.268099 -0.405706 -0.248001 -0.053758 0.215457 0.300089 0.277966 -0.673830 -0.362844 -0.363630 -0.420625 -0.775954 0.512984 -0.246243 -0.239571 -0.383787 -0.359968 0.223739 -0.221585 -0.232047 -0.238552 0.260923 0.268959 0.264407 0.250296 0.346375 0.231164 0.229623 0.273031 0.231758 0.230249 0.229294 0.232024 0.379668 0.00000 2.76121422e-01 -3.46161025e-02 2.92147995e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7018 -0.0880 0.7426 1.0255 -98.3817 -120.4420 -133.3637 4.8859 0.7958 -2.2848 19.0141 -3.0462 -15.9679 4.8859 0.7958 -2.2848 24.4748 -80.9684 20.8538 37.3178 -4.7003 -9.0140 18.3511 -18.9918 19.2880 8.6422 -7572.5265 -1998.8433 -638.2934 -233.7948 -242.8081 -474.1280 300.6735 -138.6032 351.6129 -1610.6587 -1610.3428 -460.5298 -114.4341 -90.9090 -152.7819 0 -1257.684171 7.299E-9 3.363E-5 14.1365288,-2.2647995,-11.8717293,3.6325151,0.5916884,-1.6986863 C01 [X(C17H13N1O2S1)] 0.2761214 -0.0346161 0.292148 @ -0.000111693 0.000008175 0.000018449 -0.000009226 -0.000023802 0.000006774 -0.000044333 0.000013460 -0.000020711 0.000063185 -0.000065710 -0.000108297 -0.000003139 0.000022767 0.000028323 0.000043679 0.000010894 -0.000055543 -0.000069693 0.000052205 0.000062629 -0.000008984 -0.000012631 -0.000005761 -0.000003667 -0.000010882 -0.000000722 -0.000010201 -0.000007573 0.000009570 -0.000021794 0.000102120 0.000017299 0.000167642 -0.000069052 0.000059754 0.000032314 0.000015094 0.000000672 0.000011656 0.000005395 0.000002507 -0.000001635 -0.000010611 -0.000014679 -0.000003924 -0.000035818 0.000016397 -0.000026093 -0.000008137 -0.000004265 0.000023317 -0.000008469 0.000053177 -0.000005659 0.000016531 -0.000006592 0.000006201 0.000012180 -0.000012225 0.000012693 -0.000010908 0.000005039 -0.000015076 0.000008706 0.000019875 0.000003505 0.000013187 -0.000010340 0.000004798 0.000001905 0.000004258 -0.000002354 -0.000009671 -0.000007654 -0.000023013 -0.000010110 -0.000040760 0.000000681 0.000001167 -0.000009251 -0.000004943 0.000000212 -0.000001824 0.000002829 0.000010970 -0.000009863 0.000005349 -0.000010767 -0.000003392 -0.000003997 0.000000809 -0.000006638 0.000000424 -0.000001442 0.000011868 0.000003726 0.000000157 -0.000001743 -0.000012575 -0.000000350 0.000003669 282.25239999999985 AuxInfo=1/0/N:21,19,20,15,14,16,17,10,9,8,12,13,6,5,7,18,11,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:34SOO1N2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s5;s6;s1s4;s1s7;s11;s9;s10s14;s13;s13;s2s3s8;s16;s17;s19s20;s8;s8;s9;s10;s12;s14;s15;s16;s17;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000184415 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H13NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.25239999999985 0 1 AuxInfo=1/0/N:21,19,20,15,14,16,17,10,9,8,12,13,6,5,7,18,11,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:34SOO1N2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s5;s6;s1s4;s1s7;s11;s9;s10s14;s13;s13;s2s3s8;s16;s17;s19s20;s8;s8;s9;s10;s12;s14;s15;s16;s17;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28337.inp" -scrdir="/scratch/" chk=000184415-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 000184415 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000164 0.000047 0.051226 0.016087 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.876221e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1606.0229465851 244 568 244 77 77 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 34 34 34 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 0 0 282.25239999999985 AuxInfo=1/0/N:21,19,20,15,14,16,17,10,9,8,12,13,6,5,7,18,11,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:34SOO1N2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s5;s6;s1s4;s1s7;s11;s9;s10s14;s13;s13;s2s3s8;s16;s17;s19s20;s8;s8;s9;s10;s12;s14;s15;s16;s17;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.564288 0.000000 4.634215 2.317198 0.000000 2.666145 6.526036 5.285278 0.000000 4.099894 4.494105 3.912176 2.484885 0.000000 4.934358 3.253956 3.310716 3.758154 1.429263 0.000000 2.642477 5.144799 3.921694 1.408924 1.485814 2.580415 0.000000 4.820627 2.413287 2.485159 4.380751 2.607919 1.533452 3.115490 0.000000 5.022812 5.541005 5.146731 2.888782 1.424833 2.453582 2.480553 3.888674 0.000000 6.314382 3.417930 4.206864 4.895716 2.456532 1.418869 3.853237 2.523972 2.803050 0.000000 1.858095 7.252476 5.692988 1.324384 3.653481 4.826740 2.288677 5.167002 4.167896 6.072698 0.000000 1.785008 4.914953 3.179785 2.356365 2.581496 3.227682 1.394787 3.181893 3.735602 4.602634 2.517190 0.000000 2.910322 8.705625 7.138144 2.484686 4.962967 6.187869 3.701955 6.565284 5.244748 7.371741 1.468020 3.960424 0.000000 6.383068 5.638629 5.763064 4.272879 2.471507 2.845568 3.794386 4.375414 1.406871 2.437668 5.566977 4.973598 6.603330 0.000000 6.939661 4.710112 5.362758 5.116572 2.853930 2.468062 4.336764 3.841045 2.439902 1.409129 6.393496 5.329108 7.563294 1.414652 0.000000 4.219497 9.421824 8.088861 2.933543 5.309302 6.592157 4.331138 7.184740 5.269392 7.606977 2.491384 4.954461 1.424585 6.500432 7.583897 0.000000 3.221268 9.578976 7.809067 3.764015 6.178950 7.339919 4.804366 7.537923 6.567352 8.596896 2.528521 4.715823 1.421574 7.948300 8.875034 2.452223 0.000000 5.165332 1.399355 1.253170 5.282181 3.517601 2.526866 3.895318 1.521093 4.744806 3.255813 5.912798 3.534607 7.367691 5.169462 4.550749 8.156843 8.198491 0.000000 5.366682 10.819692 9.453405 4.341304 6.704857 7.986159 5.735973 8.565877 6.584420 8.971186 3.788155 6.295161 2.457344 7.755160 8.886166 1.408447 2.824584 9.547179 0.000000 4.626972 10.958004 9.217363 4.941002 7.412610 8.613855 6.102113 8.864936 7.662079 9.824171 3.814612 6.111371 2.457830 9.002304 10.009749 2.827008 1.409880 9.584255 2.446508 0.000000 5.539596 11.527716 9.964095 5.178903 7.644380 8.903402 6.498621 9.326801 7.675795 9.996784 4.311023 6.792062 2.843363 8.923945 10.021162 2.450486 2.449310 10.196145 1.415823 1.414773 0.000000 5.762313 2.453010 3.287014 5.198265 3.404131 2.163553 4.046557 1.102158 4.540043 2.666845 6.021863 4.207284 7.358090 4.799191 4.032295 7.883287 8.353535 2.136413 9.234853 9.639734 10.040340 0.000000 4.001080 3.269912 2.687913 3.857924 2.740322 2.183327 2.713575 1.101842 4.134198 3.421309 4.445716 2.573228 5.803499 4.899826 4.618387 6.520641 6.684351 2.137280 7.869392 8.006618 8.534740 1.794027 0.000000 4.859490 6.507522 5.840898 2.529812 2.164466 3.435199 2.633033 4.764805 1.094143 3.896993 3.724650 3.909468 4.595578 2.177538 3.436678 4.484881 5.930094 5.599755 5.738631 6.926189 6.851217 5.480072 4.828704 0.000000 7.058091 2.918996 4.305203 5.856797 3.443551 2.168635 4.742164 2.680308 3.899338 1.096355 6.979784 5.315257 8.308405 3.432871 2.174118 8.592041 9.493324 3.194568 9.958401 10.745338 10.960518 2.460517 3.716656 4.993192 0.000000 2.511490 4.134368 2.163025 3.406892 2.989687 3.211498 2.241389 2.848419 4.242416 4.526888 3.588156 1.091065 5.009988 5.308300 5.425689 6.042013 5.655095 2.753524 7.374275 7.063265 7.822436 3.902456 2.392877 4.602961 5.071620 0.000000 7.161834 6.658432 6.791603 4.907570 3.459303 3.940938 4.652375 5.470409 2.171973 3.434367 6.178057 5.875573 7.059007 1.095428 2.183452 6.779201 8.421200 6.236966 7.929249 9.370289 9.159095 5.866557 5.975529 2.509860 4.343815 6.273141 0.000000 8.031632 5.212762 6.177098 6.181943 3.949326 3.456531 5.432014 4.699251 3.436410 2.175850 7.469994 6.406535 8.607654 2.185191 1.095445 8.555110 9.936165 5.305890 9.821570 11.044152 10.999172 4.725127 5.560446 4.349069 2.504795 6.448421 2.524495 0.000000 4.529285 8.975660 7.862047 2.581400 4.684021 5.967747 3.965396 6.722194 4.466099 6.852699 2.675326 4.864672 2.170805 5.603066 6.715279 1.094329 3.436209 7.789916 2.186283 3.921168 3.449546 7.363678 6.179272 3.677939 7.856127 5.945684 5.826596 7.642169 0.000000 2.752026 9.295562 7.375148 4.089233 6.321816 7.380462 4.864209 7.405379 6.888986 8.707399 2.766330 4.457704 2.187494 8.294043 9.118816 3.449946 1.096814 7.897663 3.921365 2.171023 3.439171 8.260019 6.512590 6.358376 9.544397 5.261060 8.858665 10.202343 4.344938 0.000000 6.343107 11.452010 10.229920 4.994611 7.201427 8.478952 6.402440 9.168701 6.908007 9.343539 4.660903 7.117329 3.447945 7.952469 9.127505 2.170741 3.920196 10.232415 1.095613 3.440146 2.180305 9.775512 8.537500 6.028936 10.341367 8.206625 8.001878 9.992656 2.518438 5.016978 0.000000 5.203969 11.681787 9.837909 5.901033 8.342090 9.506917 6.976533 9.659381 8.658834 10.759177 4.697714 6.825052 3.447563 10.017396 11.000275 3.922426 2.172176 10.292237 3.440770 1.095420 2.180213 10.445971 8.760176 7.940335 11.656044 7.703373 10.406586 12.047761 5.016561 2.492678 4.347666 0.000000 6.600027 12.617589 11.055232 6.252430 8.705129 9.968826 7.585496 10.402571 8.679847 11.037268 5.406511 7.885278 3.938885 9.891474 11.018030 3.442856 3.441729 11.287899 2.183339 2.181480 1.095521 11.095226 9.604398 7.823514 12.005884 8.911218 10.066512 11.973731 4.357326 4.342097 2.514498 2.513504 0.000000 6.960421 0.996274 2.392858 7.164531 5.195797 4.064307 5.759584 3.282012 6.210626 4.213212 7.811818 5.373648 9.275806 6.308568 5.409397 10.070251 10.073287 1.969836 11.467243 11.471476 12.114914 3.427974 4.039822 7.137224 3.728877 4.469050 7.290858 5.859564 9.674813 9.710395 12.141287 12.146652 13.209269 0.000000 C17H13NO2S 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 0 0 282.25239999999985 AuxInfo=1/0/N:21,19,20,15,14,16,17,10,9,8,12,13,6,5,7,18,11,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:34SOO1N2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s5;s6;s1s4;s1s7;s11;s9;s10s14;s13;s13;s2s3s8;s16;s17;s19s20;s8;s8;s9;s10;s12;s14;s15;s16;s17;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5821359 0.1420650 0.1175327 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= 12246 NPrTT= 62607 LenC2= 10289 LenP2D= 32657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.95D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 233 233 233 233 233 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1257.28384133302 -1257.17442555041 0.109415782618 -1257.50425146989 -0.329825919488 -1257.57033343015 -0.066081960261 -1257.67496993031 -0.104636500153 -1257.68195710288 -0.006987172576 -1257.68383292620 -0.001875823320 -1257.68397794006 -0.000145013855 -1257.68405223947 -0.000074299413 -1257.68405574611 -0.000003506636 -1257.68418054164 -0.000124795532 -1257.68418496992 -0.000004428280 -1257.68418352487 0.000001445052 -1257.68418522591 -0.000001701045 -1257.68418527686 -0.000000050947 -1257.68418527809 -0.000000001228 -1257.68418527820 -0.000000000111 -1257.68418527816 0.000000000037 -1257.68418527823 -0.000000000065 -1257.68418528 19 1.252389757229e+03 -6.160168204836e+03 2.044071315744e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200554 IEndB= 200554 NGot= 402653184 MDV= 402529051 LenX= 402529051 LenY= 402469074 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 8.21D+02 1.53D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 2.31D+02 2.20D+00. 102 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.42D+00 1.24D-01. 102 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 9.27D-04 3.14D-03. 87 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 2.96D-07 4.66D-05. 19 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 3.73D-11 4.76D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 4.93D-15 8.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 517 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.751 -10.013 230.653 -2.049 4.171 101.484 618.444 -21.302 525.266 -18.592 24.441 177.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3554.100S 2017-10-14T01:06:56.000+02:00 -88.12254 -18.82424 -18.78087 -14.00891 -10.05258 -9.97300 -9.95018 -9.93266 -9.93160 -9.93159 -9.92787 -9.92732 -9.91709 -9.91514 -9.91479 -9.91330 -9.91159 -9.91088 -9.90968 -9.90924 -9.90652 -7.72397 -5.74542 -5.74118 -5.73607 -1.03029 -0.94957 -0.89280 -0.79237 -0.78524 -0.73456 -0.72654 -0.72229 -0.69139 -0.68237 -0.66124 -0.64439 -0.58089 -0.57666 -0.56161 -0.54820 -0.54067 -0.51870 -0.49859 -0.46870 -0.46263 -0.45222 -0.43665 -0.42986 -0.42383 -0.41657 -0.40902 -0.40655 -0.39223 -0.38156 -0.38083 -0.37273 -0.36693 -0.36249 -0.35579 -0.35181 -0.34203 -0.33443 -0.32237 -0.31776 -0.30879 -0.30537 -0.30378 -0.28851 -0.26678 -0.25881 -0.25308 -0.23462 -0.23123 -0.22653 -0.22399 -0.19650 -0.08837 -0.06935 -0.05689 -0.04379 -0.04079 -0.01378 -0.00597 0.02380 0.02825 0.04711 0.08806 0.09463 0.10123 0.10425 0.11280 0.12388 0.12655 0.12988 0.13650 0.13883 0.14001 0.14548 0.15563 0.15818 0.16286 0.17071 0.18532 0.19622 0.20206 0.21117 0.21593 0.21805 0.22607 0.24148 0.24459 0.25385 0.26196 0.26496 0.26840 0.27016 0.27821 0.28037 0.29204 0.29733 0.30836 0.31891 0.32627 0.33158 0.33358 0.34042 0.34706 0.34843 0.34979 0.35442 0.36310 0.36448 0.37338 0.37563 0.38157 0.38258 0.38747 0.39310 0.39522 0.39953 0.40887 0.41317 0.41454 0.41761 0.43010 0.43565 0.43654 0.45567 0.46020 0.46349 0.46771 0.47856 0.48868 0.49265 0.50289 0.51022 0.52938 0.54843 0.55669 0.57599 0.58421 0.59173 0.59487 0.59804 0.60411 0.61800 0.62237 0.63458 0.63864 0.64365 0.65754 0.67546 0.69073 0.70023 0.70273 0.71306 0.72877 0.74743 0.76258 0.78743 0.79534 0.80409 0.83095 0.86338 0.87029 0.89782 0.91913 0.92707 0.93350 0.94636 0.95146 0.96655 0.97148 0.98091 0.99773 1.00737 1.03041 1.04134 1.05242 1.06890 1.12224 1.13714 1.13824 1.16837 1.17226 1.18792 1.21346 1.23469 1.26760 1.28487 1.30537 1.33374 1.39064 1.47421 1.47721 1.49699 1.60352 1.68700 5.09080 5.13050 5.25148 7.45011 22.27235 22.35597 22.42524 22.49900 22.51077 22.54996 22.57370 22.59025 22.59952 22.63157 22.66117 22.67468 22.68225 22.68952 22.70850 22.76955 22.78571 31.55854 41.43664 41.51333 191.71259 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 33 34 S O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.268098 -0.405693 -0.248024 -0.053791 0.215444 0.299960 0.278084 -0.673676 -0.362910 -0.363718 -0.420599 -0.775936 0.512970 -0.246153 -0.239581 -0.383834 -0.359877 0.223749 -0.221532 -0.232045 -0.238591 0.260911 0.268914 0.264445 0.250309 0.346397 0.231125 0.229630 0.273016 0.231715 0.230210 0.229290 0.232033 0.379658 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 19 20 21 S O O N C C C C C C C C C C C C C C C C C 0.268098 -0.026035 -0.248024 -0.053791 0.215444 0.299960 0.278084 -0.143851 -0.098465 -0.113409 -0.420599 -0.429539 0.512970 -0.015028 -0.009951 -0.110817 -0.128162 0.223749 0.008678 -0.002755 -0.006558 0.00000 -2.71218401e-01 1.84767001e-01 2.35092859e-01 3.53750639e+02 -1.00129046e+01 2.30653438e+02 -2.04881359e+00 4.17129863e+00 1.01483724e+02 -5.3899 -0.0010 0.0005 0.0008 3.1900 6.6099 23.3589 32.2123 52.3848 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 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|A|A|A|A|A|A 23.3406 32.1270 52.3830 58.1596 79.6837 86.8511 101.9522 118.1876 140.9593 204.6809 216.0726 255.3682 289.1534 301.8210 318.6236 363.6980 399.0378 430.3232 444.8905 462.4332 480.1446 491.4756 531.2508 556.9415 590.8795 603.5266 615.7641 630.0649 651.5194 659.9133 685.6880 695.2712 706.0183 741.4689 773.6798 777.3451 791.2988 826.6682 851.4639 852.0207 868.0329 876.8805 892.7038 925.8767 933.7562 934.7302 965.6726 983.6480 987.9369 993.9224 1002.2311 1025.2706 1031.1918 1050.7854 1060.6409 1087.8249 1117.3414 1173.2456 1175.0577 1182.6747 1190.1879 1193.7002 1225.0048 1230.7364 1278.7207 1283.7742 1304.7870 1319.5139 1320.5750 1376.2890 1382.0953 1422.9090 1435.6027 1461.6022 1464.6417 1472.2273 1508.6970 1524.1662 1579.7407 1584.1795 1609.0994 1611.0300 1651.7808 3034.3877 3102.8187 3124.0395 3125.8366 3132.5190 3137.9465 3146.0354 3154.8637 3160.8843 3169.3600 3171.4831 3183.0342 3505.7152 5.5581 4.4835 9.5023 6.2450 7.4515 5.4300 6.7239 5.3533 5.4034 5.7791 6.2851 5.7019 5.6573 7.5373 6.2666 6.1510 2.8264 3.6071 2.4835 3.7345 4.3029 3.7875 4.0482 4.3710 5.0241 7.7592 6.7419 1.8191 4.0475 5.9632 4.8650 1.8913 3.6631 3.7879 1.5165 1.8135 5.0670 4.1967 3.4145 1.2655 1.3791 4.6588 1.6425 6.7289 1.5669 1.7663 1.4113 1.3833 6.1120 1.3336 1.3315 2.4954 2.7915 2.3653 2.0905 1.6055 1.7473 1.0562 1.1071 1.2260 1.1198 2.1651 3.4170 1.5046 2.4082 1.4636 2.1096 2.1163 1.3405 6.9928 7.6620 2.2060 2.3806 1.2642 2.4670 2.1527 5.2168 6.2015 6.7747 6.1700 6.2814 6.0281 8.0793 1.0585 1.1040 1.0866 1.0862 1.0875 1.0900 1.0927 1.0948 1.0962 1.0995 1.1000 1.0988 1.0639 0.0018 0.0027 0.0154 0.0124 0.0279 0.0241 0.0412 0.0441 0.0633 0.1426 0.1729 0.2191 0.2787 0.4045 0.3748 0.4794 0.2652 0.3935 0.2896 0.4705 0.5845 0.5390 0.6732 0.7988 1.0335 1.6652 1.5061 0.4255 1.0122 1.5300 1.3477 0.5387 1.0758 1.2270 0.5348 0.6456 1.8693 1.6898 1.4585 0.5413 0.6122 2.1106 0.7712 3.3986 0.8049 0.9093 0.7754 0.7886 3.5147 0.7762 0.7880 1.5455 1.7489 1.5388 1.3856 1.1194 1.2852 0.8566 0.9007 1.0103 0.9346 1.8177 3.0211 1.3428 2.3201 1.4212 2.1161 2.1710 1.3774 7.8040 8.6232 2.6315 2.8907 1.5912 3.1180 2.7490 6.9962 8.4882 9.9612 9.1231 9.5823 9.2180 12.9876 5.7425 6.2622 6.2480 6.2531 6.2875 6.3234 6.3722 6.4204 6.4532 6.5070 6.5189 6.5593 7.7036 0.2418 0.3030 0.6651 0.4785 1.6469 0.1359 3.9098 0.9955 0.9629 1.3925 0.5476 0.6405 0.8690 1.5017 0.2238 0.5258 0.0139 3.6896 2.0687 7.3819 0.5891 20.1103 4.6663 66.7041 7.8662 3.7098 2.2109 93.0143 16.9503 48.9314 28.2207 35.3967 29.7867 13.0110 34.2990 83.7558 7.4680 3.0373 4.1245 0.2188 52.2377 4.5351 14.9460 40.2393 8.3722 19.8446 1.5214 0.2337 0.2119 0.7611 0.5960 14.0550 5.8842 12.8590 275.5688 16.5345 57.1800 0.2969 8.2046 9.9253 4.7404 1.9479 10.3456 10.5151 16.9370 1.1085 12.8957 85.0571 5.7135 2.5452 0.1497 16.1612 14.4618 27.5735 33.2803 41.7881 4.1756 14.9365 3.2079 0.2587 3.3188 1.4396 206.6524 14.4485 1.3247 7.0403 0.9777 1.3540 10.0161 20.9253 23.7278 22.5199 18.9425 23.7580 101.2795 32.7826 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.02 -0.13 0.03 -0.07 0.27 -0.02 0.04 0.05 0.00 0.02 -0.05 0.00 0.02 -0.07 0.02 0.02 -0.02 0.00 0.02 -0.08 0.07 0.04 0.04 -0.03 0.00 -0.12 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 0.03 -0.12 0.00 0.00 0.00 -0.05 -0.02 -0.12 -0.03 -0.02 -0.07 -0.01 -0.04 0.19 0.00 0.02 -0.11 0.02 0.01 0.11 -0.01 -0.06 0.27 0.00 0.00 -0.04 -0.01 -0.04 0.16 0.13 0.06 0.07 0.10 0.05 -0.01 -0.05 0.00 -0.17 0.03 0.00 0.03 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