Gaussian 09 GINC-KIMIK2158 CBGUSER 000117979 EM64L-G09RevD.01 28-Aug-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 176.14879999999994 0 1 AuxInfo=1/0/N:9,6,5,7,8,10,12,11,4,2,3,1/CRV:8.3,9.1/rA:28SOOO1CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2;s6;s3s8;s3s4;s1s11;s5;s5;s7;s7;s6;s6;s8;s8;s9;s9;s9;s10;s10;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16019.inp" -scrdir="/scratch/" chk=000117979.chk nprocshared=12 mem=21GB #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 000117979 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 32 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 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 (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 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 12 28 7 8 10 11 11 6 7 13 14 9 17 18 15 16 10 19 20 21 22 23 24 25 12 26 27 1.8086 1.3413 1.421 1.4212 1.4224 1.3725 1.2231 1.5261 1.522 1.0972 1.0973 1.5202 1.0962 1.0962 1.0963 1.0963 1.5166 1.0956 1.0963 1.0947 1.0947 1.0945 1.0956 1.0961 1.5079 1.0935 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 10 6 6 6 7 7 13 5 5 5 9 9 17 2 2 2 5 5 15 2 2 2 10 10 19 6 6 6 21 21 22 3 3 3 8 8 24 3 3 4 1 1 1 11 11 26 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 28 8 11 7 13 14 13 14 14 9 17 18 17 18 18 5 15 16 15 16 16 10 19 20 19 20 20 21 22 23 22 23 23 8 24 25 24 25 25 4 12 12 11 26 27 26 27 27 96.6689 111.5571 115.9139 111.6754 110.2859 110.2281 109.4199 109.2295 105.8277 111.499 109.8896 109.8506 109.0396 109.2415 107.2178 108.8564 109.4952 109.599 110.0625 109.9952 108.8206 109.0449 109.8747 108.9496 109.9258 109.6669 109.3614 111.0081 110.9915 110.2609 108.3124 108.0751 108.0868 109.0401 109.7829 108.7591 109.8663 109.7018 109.6702 125.0787 108.6053 126.316 111.3561 108.6612 108.5818 109.1682 109.0887 109.9734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 8 8 8 7 7 7 11 11 11 10 10 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 4 4 4 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 7 7 7 8 8 8 10 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 26 27 5 15 16 10 19 20 8 24 25 4 12 9 17 18 9 17 18 9 17 18 2 15 16 2 15 16 2 15 16 21 22 23 21 22 23 21 22 23 3 24 25 3 24 25 3 24 25 1 26 27 1 26 27 -62.1196 58.1566 177.7542 179.9974 59.6359 -59.6606 179.0353 -60.4233 59.3678 180.0 -59.5908 60.4057 0.0009 -179.9174 178.2378 57.2162 -60.5122 -59.8677 179.1106 61.3822 56.6259 -64.3958 177.8758 -179.3537 -59.3428 60.5492 58.2542 178.2651 -61.8429 -57.1663 62.8445 -177.2635 -60.3479 60.1723 179.9142 61.1685 -178.3113 -58.5694 178.0482 -61.4316 58.3103 -60.8771 178.7649 58.1312 178.6129 58.2549 -62.3788 58.3452 -62.0128 177.3535 179.838 59.8612 -60.3356 -0.079 -120.0558 119.7474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 168 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 28 28 28 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= 5886 NPrTT= 28740 LenC2= 5077 LenP2D= 16376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.80D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00381 0.00432 0.00492 0.00497 0.00520 0.00877 0.01414 0.01457 0.02097 0.03484 0.03618 0.03624 0.04898 0.04908 0.05375 0.05454 0.05559 0.05592 0.05638 0.05731 0.05845 0.06089 0.06221 0.07135 0.08343 0.08361 0.11019 0.11155 0.11277 0.11329 0.12191 0.12210 0.13614 0.13627 0.13778 0.14901 0.15999 0.16001 0.16046 0.16200 0.21117 0.21713 0.21914 0.22001 0.22312 0.22451 0.23962 0.24126 0.25001 0.25149 0.26346 0.27724 0.29905 0.30217 0.30457 0.30749 0.31311 0.33983 0.34003 0.34074 0.34092 0.34103 0.34108 0.34114 0.34165 0.34238 0.34270 0.34276 0.34301 0.34349 0.34477 0.34881 0.39953 0.42336 0.42403 0.49196 0.93844 RFO step: Lambda=-7.03712140D-08. 1 2 3 0.00257868 0.00000529 0.00000000 0.00000368 0.00000025 0.00000025 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 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 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 3.56980 2.62062 2.77841 2.76216 2.82368 2.62617 2.36747 2.92220 2.89319 2.09212 2.09218 2.91765 2.09645 2.09616 2.10652 2.10498 2.86828 2.10538 2.10129 2.09030 2.09027 2.08873 2.08806 2.08523 2.87039 2.08475 2.07592 1.65666 1.96505 2.02505 1.96259 1.91942 1.91896 1.89648 1.89954 1.86403 1.96249 1.91130 1.91074 1.90956 1.91005 1.85669 1.88144 1.91888 1.91547 1.93201 1.93251 1.88378 1.88617 1.92528 1.93821 1.90281 1.92296 1.88832 1.93667 1.93685 1.94462 1.87840 1.88234 1.88234 1.87679 1.88602 1.90491 1.94971 1.94031 1.90471 2.16072 1.92955 2.19254 1.95990 1.89929 1.86183 1.90154 1.93432 1.90593 -0.85765 1.24898 -2.97996 3.13281 1.02527 -1.04422 3.06429 -1.14019 0.95325 2.98039 -1.19559 0.87371 0.02825 -3.08521 -3.14021 1.01617 -1.01318 -1.02430 3.13208 1.10273 1.02348 -1.10332 -3.13268 3.13232 -1.05157 1.03689 1.00334 3.10265 -1.09209 -1.02033 1.07898 -3.11576 -1.03952 1.04807 -3.13726 1.08827 -3.10732 -1.00947 3.11625 -1.07935 1.01851 -1.35347 2.86311 0.73075 2.83683 0.77022 -1.36214 0.76704 -1.29957 2.85126 -2.37378 1.80407 -0.29342 0.79658 -1.30876 2.87693 0.00004 0.00001 -0.00003 0.00000 -0.00004 -0.00007 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00027 0.00006 0.00002 0.00004 0.00000 0.00004 -0.00005 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00012 -0.00007 0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00006 -0.00008 -0.00004 -0.00015 0.00005 0.00013 0.00004 0.00001 -0.00001 -0.00002 0.00004 -0.00006 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00003 -0.00004 0.00001 -0.00003 -0.00006 0.00008 -0.00015 0.00002 -0.00001 0.00019 -0.00010 0.00006 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00009 -0.00004 0.00002 0.00011 -0.00014 0.00014 0.00000 0.00001 0.00000 -0.00015 -0.00035 0.00022 0.00005 -0.00013 0.00038 -0.00028 -0.00055 -0.00017 -0.00002 0.00002 -0.00006 0.00044 0.00059 0.00066 -0.00208 -0.00202 -0.00187 0.00003 -0.00050 -0.00013 -0.00010 -0.00015 -0.00012 -0.00009 -0.00014 -0.00020 -0.00017 -0.00021 -0.00027 -0.00031 -0.00026 -0.00029 -0.00033 -0.00029 -0.00023 -0.00027 -0.00023 -0.00011 -0.00008 -0.00010 -0.00013 -0.00009 -0.00011 -0.00011 -0.00007 -0.00009 -0.00031 -0.00027 -0.00042 -0.00035 -0.00031 -0.00046 -0.00048 -0.00044 -0.00059 0.00340 0.00391 0.00349 0.00287 0.00337 0.00295 0.00019 -0.00002 -0.00004 0.00001 -0.00014 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00001 0.00003 -0.00005 0.00002 0.00011 -0.00005 0.00007 -0.00003 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00005 0.00003 -0.00001 -0.00005 0.00005 0.00003 -0.00005 -0.00011 0.00008 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00006 -0.00003 0.00006 -0.00018 0.00007 0.00001 0.00004 -0.00006 0.00003 -0.00021 0.00016 -0.00013 0.00008 0.00001 0.00009 -0.00012 -0.00004 0.00008 0.00027 0.00024 0.00028 0.00120 0.00111 0.00111 -0.00284 -0.00303 -0.00300 -0.00016 -0.00046 -0.00022 -0.00024 -0.00022 -0.00027 -0.00028 -0.00027 -0.00023 -0.00025 -0.00023 -0.00023 -0.00023 -0.00029 -0.00020 -0.00020 -0.00026 -0.00023 -0.00023 -0.00028 -0.00012 -0.00013 -0.00013 -0.00010 -0.00011 -0.00011 -0.00011 -0.00013 -0.00013 0.00036 0.00046 0.00051 0.00035 0.00045 0.00051 0.00037 0.00047 0.00053 -0.00098 -0.00110 -0.00128 -0.00130 -0.00142 -0.00159 0.00046 0.00004 -0.00002 0.00005 -0.00015 0.00008 -0.00006 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00011 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00009 -0.00013 -0.00002 -0.00004 0.00001 0.00020 0.00001 0.00001 -0.00001 -0.00004 0.00006 -0.00004 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00003 -0.00006 0.00006 0.00001 -0.00007 0.00003 -0.00010 0.00005 -0.00006 0.00008 -0.00002 0.00006 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00007 0.00009 -0.00007 -0.00007 0.00014 0.00005 -0.00005 0.00002 -0.00036 -0.00019 0.00009 0.00014 -0.00012 0.00047 -0.00040 -0.00059 -0.00008 0.00025 0.00026 0.00022 0.00164 0.00170 0.00177 -0.00492 -0.00505 -0.00487 -0.00013 -0.00096 -0.00035 -0.00034 -0.00037 -0.00039 -0.00037 -0.00041 -0.00043 -0.00042 -0.00045 -0.00050 -0.00054 -0.00055 -0.00049 -0.00053 -0.00054 -0.00046 -0.00050 -0.00051 -0.00023 -0.00021 -0.00023 -0.00022 -0.00020 -0.00022 -0.00022 -0.00020 -0.00021 0.00004 0.00018 0.00009 0.00000 0.00014 0.00005 -0.00011 0.00003 -0.00006 0.00242 0.00280 0.00221 0.00157 0.00195 0.00136 3.57026 2.62067 2.77839 2.76220 2.82353 2.62625 2.36741 2.92219 2.89320 2.09213 2.09219 2.91767 2.09645 2.09615 2.10651 2.10499 2.86839 2.10533 2.10130 2.09030 2.09027 2.08874 2.08805 2.08522 2.87047 2.08462 2.07590 1.65662 1.96505 2.02524 1.96260 1.91943 1.91896 1.89644 1.89961 1.86399 1.96250 1.91132 1.91073 1.90954 1.91004 1.85671 1.88148 1.91883 1.91553 1.93201 1.93244 1.88380 1.88607 1.92533 1.93814 1.90289 1.92294 1.88838 1.93667 1.93685 1.94462 1.87841 1.88233 1.88233 1.87676 1.88596 1.90500 1.94964 1.94024 1.90486 2.16077 1.92949 2.19256 1.95954 1.89910 1.86192 1.90168 1.93419 1.90640 -0.85805 1.24840 -2.98005 3.13306 1.02552 -1.04400 3.06593 -1.13849 0.95502 2.97547 -1.20064 0.86885 0.02812 -3.08617 -3.14056 1.01584 -1.01355 -1.02469 3.13171 1.10232 1.02305 -1.10374 -3.13313 3.13182 -1.05211 1.03633 1.00285 3.10211 -1.09263 -1.02078 1.07848 -3.11627 -1.03976 1.04786 -3.13748 1.08804 -3.10752 -1.00968 3.11603 -1.07954 1.01830 -1.35342 2.86330 0.73085 2.83683 0.77036 -1.36209 0.76692 -1.29954 2.85119 -2.37136 1.80688 -0.29121 0.79814 -1.30681 2.87829 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000012 0.009548 0.002580 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.747410e-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 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 12 28 7 8 10 11 11 6 7 13 14 9 17 18 15 16 10 19 20 21 22 23 24 25 12 26 27 1.8891 1.3868 1.4703 1.4617 1.4942 1.3897 1.2528 1.5464 1.531 1.1071 1.1071 1.544 1.1094 1.1092 1.1147 1.1139 1.5178 1.1141 1.112 1.1061 1.1061 1.1053 1.105 1.1035 1.5189 1.1032 1.0985 -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 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 12 7 10 6 6 6 7 7 13 5 5 5 9 9 17 2 2 2 5 5 15 2 2 2 10 10 19 6 6 6 21 21 22 3 3 3 8 8 24 3 3 4 1 1 1 11 11 26 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 28 8 11 7 13 14 13 14 14 9 17 18 17 18 18 5 15 16 15 16 16 10 19 20 19 20 20 21 22 23 22 23 23 8 24 25 24 25 25 4 12 12 11 26 27 26 27 27 94.9194 112.5889 116.0266 112.448 109.9744 109.9485 108.6605 108.8358 106.801 112.4424 109.5097 109.4771 109.4097 109.4381 106.3803 107.7988 109.944 109.7483 110.6958 110.7247 107.9324 108.0698 110.3105 111.051 109.0231 110.1776 108.1927 110.9627 110.9732 111.4185 107.6243 107.85 107.85 107.5322 108.0613 109.1435 111.71 111.1718 109.132 123.8002 110.5548 125.6233 112.2942 108.8213 106.6752 108.9504 110.8282 109.2019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 8 8 8 7 7 7 11 11 11 10 10 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 4 4 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 12 12 12 7 7 7 8 8 8 10 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 11 26 27 5 15 16 10 19 20 8 24 25 4 12 9 17 18 9 17 18 9 17 18 2 15 16 2 15 16 2 15 16 21 22 23 21 22 23 21 22 23 3 24 25 3 24 25 3 24 25 1 26 27 1 26 -49.1398 71.5615 -170.7393 179.4969 58.7434 -59.8294 175.571 -65.3283 54.6171 170.7638 -68.502 50.0602 1.6184 -176.7696 -179.9209 58.2225 -58.0511 -58.6882 179.4552 63.1816 58.6409 -63.2157 -179.4893 179.4685 -60.2503 59.4091 57.4873 177.7685 -62.572 -58.4605 61.8208 -178.5198 -59.5603 60.05 -179.7516 62.3531 -178.0366 -57.8382 178.5477 -61.8419 58.3565 -77.5479 164.0443 41.8691 162.5383 44.1305 -78.0447 43.9479 -74.4599 163.3649 -136.0074 103.3658 -16.8118 45.6406 -74.9862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.14879999999994 AuxInfo=1/0/N:9,6,5,7,8,10,12,11,4,2,3,1/CRV:8.3,9.1/rA:28SOOO1CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2;s6;s3s8;s3s4;s1s11;s5;s5;s7;s7;s6;s6;s8;s8;s9;s9;s9;s10;s10;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.562718 0.000000 3.961609 2.798094 0.000000 2.974199 4.771539 2.304152 0.000000 8.347058 2.394474 4.964391 6.983743 0.000000 9.790413 3.756283 6.373976 8.455367 1.526078 0.000000 7.852886 1.420963 4.101375 6.166294 1.521981 2.522118 0.000000 6.350250 1.421216 2.393876 4.203808 3.682217 4.870850 2.350113 0.000000 10.505145 4.912179 7.405043 9.409991 2.518047 1.520246 3.872775 6.169195 0.000000 5.113374 2.393020 1.422373 2.711337 4.782247 6.135562 3.679004 1.516588 7.298205 0.000000 2.744302 4.074495 1.372493 1.223078 6.180888 7.635567 5.426360 3.667938 8.569885 2.369215 0.000000 1.808579 4.871323 2.340572 2.440165 6.649560 8.063717 6.107117 4.715207 8.856482 3.669142 1.507950 0.000000 7.777086 2.630324 4.729228 6.789985 1.097185 2.166510 2.151902 3.963178 2.769078 4.868513 5.866071 6.097756 0.000000 8.401923 2.618950 5.143674 6.924952 1.097350 2.165902 2.149591 3.954103 2.742841 4.864330 6.247739 6.807078 1.750645 0.000000 8.601696 2.064190 4.732918 6.621013 2.159440 2.764497 1.096333 2.601120 4.165378 3.999857 6.037933 6.896803 3.063017 2.503071 0.000000 7.965372 2.065465 4.254697 6.461681 2.158576 2.773081 1.096317 2.602876 4.189172 3.990924 5.618973 6.168884 2.498220 3.060588 1.783075 0.000000 10.412150 4.049719 6.805542 8.805790 2.160752 1.096206 2.746166 5.000673 2.144787 6.342211 8.092366 8.686138 3.072275 2.529169 2.533838 3.095104 0.000000 9.913569 4.072441 6.508532 8.709837 2.160216 1.096152 2.771566 5.032341 2.147332 6.363777 7.808826 8.142869 2.509613 3.071313 3.121148 2.570875 1.764817 0.000000 7.235577 2.068513 3.343464 4.818017 4.008448 5.026022 2.612792 1.095552 6.381620 2.152385 4.500852 5.683892 4.540442 4.173829 2.380823 2.978659 4.913663 5.259282 0.000000 6.479707 2.057602 2.633857 4.614658 3.988269 5.008100 2.590793 1.096321 6.376048 2.149676 3.935464 4.785114 4.161518 4.514995 2.955263 2.358044 5.203389 4.927482 1.788443 0.000000 10.603540 5.060511 7.570618 9.412230 2.781259 2.168586 4.183909 6.364539 1.094703 7.388676 8.665967 9.027919 3.134707 2.553294 4.364701 4.738766 2.500214 3.065975 6.507591 6.745545 0.000000 10.109984 5.078543 7.302691 9.321168 2.779626 2.168390 4.201129 6.390082 1.094717 7.407240 8.399381 8.502155 2.579758 3.091844 4.732858 4.413453 3.064088 2.504690 6.774710 6.534826 1.774780 0.000000 11.537328 5.838837 8.379961 10.428992 3.468502 2.159025 4.674592 7.017412 1.094469 8.231649 9.580832 9.865280 3.769869 3.751385 4.839243 4.862728 2.472204 2.473600 7.154742 7.148327 1.771920 1.772064 0.000000 5.278934 3.342029 2.068391 2.684534 5.729453 7.001837 4.490436 2.151639 8.244054 1.095563 2.650423 4.023337 5.867003 5.856132 4.672907 4.673965 7.127866 7.159642 2.474582 2.495397 8.365623 8.393221 9.134274 0.000000 5.266081 2.632057 2.056073 2.682966 4.879960 6.290524 3.969428 2.149978 7.337142 1.096132 2.640986 4.008945 5.029699 4.712226 4.186543 4.533163 6.443773 6.694622 2.499102 3.056898 7.264071 7.488230 8.310530 1.791706 0.000000 2.394225 4.623870 2.592710 3.126143 6.099878 7.510714 5.795696 4.793839 8.156368 3.940632 2.133659 1.093503 5.440298 6.215166 6.668449 5.923777 8.212789 7.638118 5.806276 4.939810 8.298626 7.725153 9.181922 4.543247 4.159485 0.000000 2.393049 5.062416 2.595171 3.123581 6.797765 8.115567 6.165441 4.797743 8.979350 3.942893 2.132547 1.093371 6.218176 7.122003 6.988258 6.031950 8.762089 8.047457 5.802161 4.614803 9.277622 8.601071 9.932551 4.179580 4.532871 1.791091 0.000000 1.341313 6.482301 4.120511 2.853304 8.206759 9.700995 7.829281 6.405808 10.323153 5.107134 2.883568 2.373504 7.686303 8.086825 8.524182 8.122161 10.285234 9.970038 7.217884 6.752158 10.283826 9.964780 11.391925 5.393918 4.976348 2.597590 3.310145 0.000000 1.6361648 0.2131160 0.1938599 -9.95800 -9.95046 -9.93894 -9.93717 -9.89063 -9.88642 -9.87847 -7.68000 -5.70341 -5.69819 -5.68775 -1.03819 -0.96456 -0.95423 -0.75470 -0.73336 -0.70947 -0.65781 -0.62631 -0.57759 -0.55807 -0.52535 -0.51884 -0.47035 -0.46518 -0.44474 -0.44205 -0.42288 -0.41572 -0.40381 -0.39511 -0.37250 -0.37038 -0.36777 -0.34890 -0.34144 -0.31774 -0.31419 -0.29854 -0.29219 -0.29061 -0.28325 -0.27166 -0.26191 -0.23876 -0.20834 -0.20077 -0.04578 0.01613 0.03343 0.06085 0.08655 0.08721 0.09056 0.09796 0.11118 0.12176 0.13348 0.14613 0.14909 0.15430 0.15818 0.16374 0.17534 0.17958 0.18000 0.18781 0.19243 0.19922 0.20284 0.20751 0.21154 0.24224 0.24480 0.25038 0.26005 0.26324 0.27715 0.28800 0.29138 0.29557 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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 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 -88.07560 -18.81184 -18.76866 -18.76124 -10.03406 -9.95800 -9.95046 -9.93894 -9.93717 -9.89063 -9.88642 -9.87847 -7.68000 -5.70341 -5.69819 -5.68775 -1.03819 -0.96456 -0.95423 -0.75470 -0.73336 -0.70947 -0.65781 -0.62631 -0.57759 -0.55807 -0.52535 -0.51884 -0.47035 -0.46518 -0.44474 -0.44205 -0.42288 -0.41572 -0.40381 -0.39511 -0.37250 -0.37038 -0.36777 -0.34890 -0.34144 -0.31774 -0.31419 -0.29854 -0.29219 -0.29061 -0.28325 -0.27166 -0.26191 -0.23876 -0.20834 -0.20077 -0.04578 0.01613 0.03343 0.06085 0.08655 0.08721 0.09056 0.09796 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3.101515 2.541825 2.599715 3.148190 0.000000 10.052860 4.128741 6.622739 8.655050 2.183000 1.109238 2.789962 5.141871 2.180386 6.433707 7.832813 8.232654 2.541397 3.100875 3.156192 2.590695 1.776301 0.000000 7.196365 2.123263 3.381807 4.883801 4.125626 5.214662 2.752021 1.114117 6.579792 2.155793 4.566380 5.773391 4.627949 4.247830 2.535558 3.146219 5.127453 5.446340 0.000000 6.231943 2.130855 2.551011 4.668982 4.092302 5.142000 2.678237 1.111954 6.531615 2.169001 3.924773 4.766681 4.264703 4.603222 3.008596 2.460347 5.337775 5.049046 1.803128 0.000000 11.259960 5.145862 7.878992 9.365534 2.831041 2.197575 4.255524 6.504074 1.106142 7.493460 8.833105 9.373463 3.167447 2.619471 4.473074 4.815120 2.547018 3.106768 6.699361 6.904132 0.000000 10.600476 5.145098 7.521036 9.181847 2.835043 2.197695 4.257434 6.506103 1.106123 7.466717 8.457243 8.724190 2.624765 3.172718 4.821517 4.470832 3.106627 2.544167 6.951205 6.685671 1.785487 0.000000 11.976786 5.941427 8.620749 10.388834 3.533248 2.202701 4.753917 7.179289 1.105309 8.351201 9.694391 10.099639 3.827117 3.824355 4.949763 4.944359 2.524374 2.528008 7.389730 7.324353 1.787398 1.787384 0.000000 5.202130 3.375202 2.115986 2.826807 5.796164 7.128534 4.596483 2.183001 8.364175 1.104953 2.772598 4.158280 5.914118 5.870136 4.773766 4.839264 7.272611 7.308119 2.419468 2.627867 8.461768 8.497382 9.290503 0.000000 5.470377 2.544765 2.128786 2.612156 4.803635 6.284118 3.981943 2.175136 7.303532 1.103454 2.656170 4.063801 4.835052 4.650722 4.323016 4.534872 6.533530 6.665736 2.629695 3.081509 7.250279 7.376237 8.317814 1.799375 0.000000 2.475937 5.267113 3.000587 2.893309 6.821405 8.194860 6.444687 5.268992 8.874171 4.307078 2.147698 1.103202 6.113063 7.040103 7.340083 6.454200 8.934243 8.223872 6.280743 5.354518 9.084368 8.389910 9.883914 4.858953 4.366023 0.000000 2.442587 4.952905 2.436687 3.327955 6.636025 7.885966 5.968735 4.651633 8.787748 3.927953 2.168077 1.098530 6.025006 7.083457 6.824214 5.711445 8.567660 7.716114 5.680212 4.384048 9.171128 8.382588 9.712974 4.350808 4.433635 1.794716 0.000000 1.386775 6.987917 4.167943 2.653945 8.993185 10.442829 8.334821 6.504622 11.274464 5.147499 2.832238 2.437412 8.478049 9.098174 9.018698 8.395456 11.022280 10.516448 7.276610 6.631039 11.403309 10.919362 12.304389 5.123899 5.207442 2.770328 3.359121 0.000000 1.7219455 0.1983052 0.1861310 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= 149 149 149 149 149 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5886 NPrTT= 28740 LenC2= 5031 LenP2D= 16152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.26D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 148 148 148 148 148 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -937.100909112522 -937.099931563245 0.000977549277 -937.282077014617 -0.182145451372 -937.159958347935 0.122118666683 -937.365338573789 -0.205380225854 -937.379685552790 -0.014346979001 -937.380190882517 -0.000505329728 -937.380244513180 -0.000053630663 -937.380249725076 -0.000005211896 -937.380204125985 0.000045599092 -937.380204203340 -0.000000077355 -937.380204175162 0.000000028178 -937.380204223844 -0.000000048681 -937.380204232310 -0.000000008466 -937.380204232375 -0.000000000065 -937.380204232403 -0.000000000028 -937.380204232 16 9.346688478087e+02 -3.767876408229e+03 1.115438184522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85138486. IVT= 98286 IEndB= 98286 NGot= 2818572288 MDV= 2735520363 LenX= 2735520363 LenY= 2735494322 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.59276349e+00 -4.12452463e-01 -3.95360934e-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 16 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032488752 0.012042816 -0.018219346 0.011573777 0.016682068 0.019230388 -0.000874279 0.020238084 -0.016319991 0.016671652 -0.025532693 0.023329805 0.003148739 -0.002884181 -0.000743748 0.001641879 0.001236797 0.001554370 -0.013836168 0.008886700 0.001524635 0.014016081 0.001191026 -0.004267053 -0.005639902 0.001830361 -0.000694128 -0.018206338 -0.023551713 0.010772132 -0.009668435 0.020368464 -0.017471154 -0.009838859 -0.000885647 0.003365018 0.003003645 0.004996854 -0.003196562 0.000049178 -0.001652807 0.006554474 -0.007256062 -0.010845565 0.001224004 -0.002545063 -0.001137387 -0.012417844 -0.002676092 -0.007794971 0.000846503 -0.000297085 -0.001021942 -0.008167606 -0.000706506 -0.012680161 0.001650261 0.001067497 -0.003815205 -0.011971763 -0.000170913 0.000618021 0.007128490 0.002193238 0.006801276 -0.000998210 -0.007595911 0.001864446 -0.000901936 0.004223143 -0.006603962 0.000531125 0.001116009 -0.003130825 0.006341574 -0.008241936 0.002345186 -0.003564533 -0.000823559 0.002998163 -0.004529375 -0.002816483 -0.000563204 0.019410467 0.032488752 0.010119947 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -937.396500119855 -937.396550657803 -0.000050537948 -937.396550207816 0.000000449987 -937.396550930617 -0.000000722801 -937.396551129919 -0.000000199302 -937.396551141078 -0.000000011159 -937.396551141126 -0.000000000048 -937.396551141144 -0.000000000018 -937.396551141155 -0.000000000012 -937.396551141 9 9.337289008253e+02 -3.733269921562e+03 1.098775743204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85138486. IVT= 98286 IEndB= 98286 NGot= 2818572288 MDV= 2735520363 LenX= 2735520363 LenY= 2735494322 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= 12880 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 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 -88.084298 -18.815977 -18.769126 -18.765126 -10.039265 -9.964153 -9.956683 -9.946328 -9.943833 -9.897376 -9.892490 -9.884410 -7.686131 -5.709619 -5.704948 -5.694190 -1.017561 -0.942768 -0.933098 -0.740385 -0.725218 -0.702188 -0.651227 -0.624089 -0.574695 -0.554860 -0.522601 -0.516179 -0.461477 -0.458947 -0.434172 -0.430958 -0.418580 -0.400994 -0.398259 -0.388668 -0.370183 -0.366526 -0.354424 -0.348009 -0.345580 -0.317674 -0.313368 -0.298518 -0.296376 -0.292614 -0.283296 -0.271283 -0.265891 -0.239113 -0.209254 -0.205528 -0.062058 0.002053 0.023085 0.049323 0.059667 0.079814 0.086474 0.089278 0.106884 0.117945 0.126733 0.135265 0.143732 0.149306 0.153041 0.155875 0.160780 0.167621 0.172551 0.180590 0.184554 0.187635 0.198587 0.205816 0.207203 0.237445 0.241875 0.242140 0.261759 0.265370 0.275402 0.284487 0.286441 0.289887 0.300578 0.307734 0.315094 0.326313 0.337153 0.348647 0.359841 0.375212 0.385365 0.401411 0.420932 0.446684 0.464466 0.473069 0.482869 0.488003 0.495779 0.508760 0.521324 0.565491 0.582698 0.611955 0.647853 0.699999 0.717745 0.737300 0.792850 0.815133 0.847285 0.860961 0.872867 0.886237 0.908115 0.912021 0.931727 0.943676 0.958920 0.965841 0.981682 0.989747 0.993618 1.027400 1.065171 1.080128 1.091959 1.101207 1.122185 1.130003 1.150970 1.173711 1.179813 1.209668 1.274113 1.295539 1.402177 1.625443 1.708271 1.768178 5.110602 5.137947 5.147938 7.300322 22.361057 22.466677 22.501238 22.566729 22.579403 22.593735 22.637958 22.661300 41.490464 41.517188 41.535242 191.521999 121.096312 29.115668 29.117342 29.117858 15.957731 15.958107 15.958360 15.955883 15.959340 15.959230 15.957353 15.957774 18.391338 17.451906 17.458354 17.473862 2.486799 2.661421 2.629261 1.663096 1.493303 1.641387 1.618018 1.946393 1.694687 1.551642 1.312405 1.642512 1.458512 1.332422 0.987687 1.271504 1.897219 1.283379 1.433978 1.375897 1.149529 1.332965 1.538792 1.545160 1.309407 1.610814 1.556052 1.407990 1.863589 1.424478 1.046934 2.077749 2.265650 2.419206 2.170766 1.877431 2.304027 2.002336 1.661683 1.851548 2.057083 1.277496 1.435468 1.025689 1.361931 1.257544 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6PY 6PZ 4 O 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74104 1.22738 0.97698 1.00986 1.07537 0.87890 1.78872 1.81179 1.79552 0.21317 0.20944 0.21105 0.56717 0.86443 0.66821 0.39501 1.00323 0.57610 1.13240 0.85936 0.94513 0.91864 0.98614 1.19695 1.22537 0.19863 0.38139 0.42531 1.13244 0.85924 0.95650 0.88806 1.09378 1.11057 1.20480 0.27420 0.31332 0.41959 1.13255 0.85916 0.97697 0.85768 1.16972 1.16652 1.03733 0.39318 0.37756 0.27521 1.17428 0.81423 0.72662 0.61036 0.86661 0.89514 0.90336 0.07163 0.14539 0.16459 1.17430 0.81433 0.72410 0.60583 0.85884 0.89394 0.89792 0.08245 0.13694 0.15812 1.17444 0.81417 0.74608 0.60598 0.74176 0.93616 0.89804 0.02438 0.14997 0.15755 1.17439 0.81418 0.74526 0.60543 0.82411 0.85180 0.92155 0.03598 0.11593 0.15286 1.17426 0.81438 0.72534 0.68376 0.90210 0.89117 0.90670 0.19784 0.18147 0.20809 1.17441 0.81413 0.75005 0.62205 0.88316 0.77753 0.92739 0.08444 0.08909 0.15170 1.17466 0.81405 0.81177 0.19446 0.77644 0.84478 0.81002 0.09057 0.05276 0.07199 1.17426 0.81422 0.71294 0.84840 0.81203 0.90560 0.95240 0.12436 0.19464 0.25509 0.51144 0.27929 0.51170 0.28112 0.51469 0.30499 0.51469 0.29849 0.51377 0.29446 0.51377 0.29347 0.51158 0.30216 0.51030 0.28643 0.51066 0.27743 0.51065 0.27703 0.51122 0.27222 0.51084 0.26793 0.50678 0.24008 0.50334 0.20902 0.50508 0.20105 0.48902 0.38072 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 S O O O C C C C C C C C H H H H H H H H H H H H H H H H -0.013371 -0.269316 -0.252497 -0.245888 -0.372212 -0.346766 -0.248525 -0.241482 -0.685112 -0.273963 0.358499 -0.793950 0.209265 0.207181 0.180318 0.186825 0.191772 0.192759 0.186259 0.203274 0.211905 0.212317 0.216561 0.221231 0.253146 0.287646 0.293867 0.130258 0.00000 -1.38180460e+00 -4.62495857e-01 -4.09611960e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5122 -1.1755 -1.0411 3.8473 -90.5247 -75.7958 -83.9948 1.0444 2.7633 2.3851 -7.0863 7.6426 -0.5563 1.0444 2.7633 2.3851 -158.4835 -56.4220 9.9383 -30.2078 -22.5571 22.2961 -39.2865 -12.2332 7.2226 11.8386 -6919.9559 -729.4359 -269.3815 -227.1122 273.1483 -207.0244 45.5849 88.8110 37.1113 -1310.2278 -1230.5643 -171.6582 72.8495 54.7538 -52.4623 0 -937.3965511 3.603E-9 2.157E-5 -5.2684871,5.6821136,-0.4136265,0.7764918,2.0544508,1.7732446 C01 [X(C8H16O3S1)] -1.3818046 -0.4624959 -0.409612 @ 0.000048385 -0.000021593 -0.000004502 -0.000026144 0.000006201 -0.000018430 0.000075438 -0.000043727 0.000028803 0.000036638 -0.000019728 0.000027817 0.000000015 0.000007030 0.000005076 0.000000922 0.000000565 -0.000001296 0.000033617 0.000002118 0.000023208 -0.000002768 0.000008297 -0.000002879 -0.000002830 0.000001167 -0.000004066 -0.000007269 0.000055072 0.000017396 -0.000114349 0.000005202 -0.000028169 -0.000033907 0.000041204 -0.000018080 0.000002731 -0.000000673 -0.000003721 -0.000003899 0.000003971 -0.000000482 -0.000001341 -0.000004449 0.000001892 -0.000005372 -0.000004458 -0.000011146 -0.000002416 -0.000001427 -0.000002098 0.000001107 0.000001173 -0.000004000 0.000000154 -0.000006172 0.000008468 0.000000110 -0.000002143 0.000003696 0.000000237 0.000002387 -0.000002650 0.000002058 0.000002255 -0.000005874 -0.000000314 0.000000526 -0.000006101 -0.000006594 -0.000012393 -0.000020584 0.000016998 -0.000007882 0.000001230 -0.000007227 -0.000009222 0.000002844 -0.000001625 -0.000009741 0.000001254 -0.000002357 0.000006442 0.000012391 176.14879999999994 AuxInfo=1/0/N:9,6,5,7,8,10,12,11,4,2,3,1/CRV:8.3,9.1/rA:28SOOO1CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2;s6;s3s8;s3s4;s1s11;s5;s5;s7;s7;s6;s6;s8;s8;s9;s9;s9;s10;s10;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000117979 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H16O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.14879999999994 0 1 AuxInfo=1/0/N:9,6,5,7,8,10,12,11,4,2,3,1/CRV:8.3,9.1/rA:28SOOO1CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2;s6;s3s8;s3s4;s1s11;s5;s5;s7;s7;s6;s6;s8;s8;s9;s9;s9;s10;s10;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18213.inp" -scrdir="/scratch/" chk=000117979-Freq.chk nprocshared=12 mem=21GB #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 000117979 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 32 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 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 (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| 0.000176 0.000048 0.105820 0.030343 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.480474e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 763.3687637131 160 364 160 52 52 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 28 28 28 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 0 176.14879999999994 AuxInfo=1/0/N:9,6,5,7,8,10,12,11,4,2,3,1/CRV:8.3,9.1/rA:28SOOO1CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2;s6;s3s8;s3s4;s1s11;s5;s5;s7;s7;s6;s6;s8;s8;s9;s9;s9;s10;s10;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.839374 0.000000 3.929144 2.995001 0.000000 3.224285 4.741990 2.331933 0.000000 8.763433 2.425248 5.185534 6.921297 0.000000 10.122037 3.822707 6.572531 8.424904 1.546360 0.000000 8.058389 1.470271 4.262949 6.182231 1.531008 2.557977 0.000000 6.330707 1.461670 2.429596 4.235581 3.758877 4.992966 2.439087 0.000000 10.998573 4.993465 7.651941 9.343991 2.568640 1.543954 3.934150 6.304673 0.000000 5.165141 2.411756 1.494227 2.759037 4.828918 6.224025 3.750586 1.517828 7.391707 0.000000 2.837741 4.172722 1.389710 1.252812 6.281957 7.729789 5.522433 3.712424 8.680608 2.446698 0.000000 1.889056 5.087435 2.391811 2.468499 6.899717 8.264446 6.283008 4.797573 9.113485 3.779992 1.518943 0.000000 8.194897 2.632891 4.913594 6.627775 1.107103 2.187814 2.157386 4.011812 2.809931 4.865432 5.895940 6.309374 0.000000 9.035448 2.643629 5.451139 6.887517 1.107135 2.187505 2.159686 4.015268 2.809168 4.914098 6.429369 7.184339 1.777641 0.000000 8.805580 2.126591 4.909002 6.720305 2.189261 2.824590 1.114722 2.696163 4.258262 4.106406 6.186782 7.099330 3.093251 2.522451 0.000000 7.939174 2.123496 4.307096 6.462190 2.189012 2.817990 1.113906 2.701330 4.253139 4.058722 5.634257 6.210429 2.524803 3.094585 1.802225 0.000000 10.748715 4.135773 7.030612 8.855549 2.183539 1.109396 2.791883 5.144584 2.180136 6.470641 8.241676 8.920607 3.101515 2.541825 2.599715 3.148191 0.000000 10.052859 4.128741 6.622739 8.655050 2.183001 1.109239 2.789962 5.141871 2.180386 6.433707 7.832813 8.232654 2.541397 3.100875 3.156192 2.590695 1.776301 0.000000 7.196364 2.123264 3.381808 4.883801 4.125626 5.214663 2.752021 1.114117 6.579792 2.155792 4.566380 5.773391 4.627950 4.247831 2.535559 3.146219 5.127454 5.446340 0.000000 6.231942 2.130854 2.551011 4.668982 4.092301 5.142000 2.678237 1.111954 6.531615 2.169000 3.924773 4.766681 4.264703 4.603222 3.008596 2.460346 5.337776 5.049046 1.803128 0.000000 11.259960 5.145862 7.878992 9.365534 2.831041 2.197575 4.255524 6.504074 1.106141 7.493460 8.833106 9.373463 3.167447 2.619470 4.473073 4.815120 2.547018 3.106769 6.699361 6.904132 0.000000 10.600476 5.145098 7.521036 9.181847 2.835044 2.197695 4.257435 6.506104 1.106124 7.466717 8.457243 8.724190 2.624765 3.172718 4.821517 4.470832 3.106628 2.544167 6.951206 6.685671 1.785487 0.000000 11.976785 5.941427 8.620749 10.388833 3.533249 2.202700 4.753917 7.179289 1.105309 8.351200 9.694391 10.099639 3.827116 3.824355 4.949763 4.944359 2.524374 2.528008 7.389731 7.324353 1.787398 1.787384 0.000000 5.202129 3.375201 2.115986 2.826806 5.796164 7.128535 4.596483 2.183001 8.364174 1.104953 2.772598 4.158280 5.914119 5.870136 4.773766 4.839264 7.272611 7.308119 2.419468 2.627867 8.461768 8.497382 9.290503 0.000000 5.470377 2.544765 2.128786 2.612156 4.803634 6.284118 3.981942 2.175136 7.303531 1.103455 2.656171 4.063802 4.835052 4.650723 4.323015 4.534872 6.533530 6.665736 2.629694 3.081508 7.250278 7.376237 8.317813 1.799374 0.000000 2.475937 5.267113 3.000587 2.893309 6.821405 8.194861 6.444687 5.268992 8.874171 4.307078 2.147698 1.103203 6.113064 7.040104 7.340083 6.454200 8.934244 8.223872 6.280743 5.354518 9.084368 8.389910 9.883914 4.858952 4.366023 0.000000 2.442587 4.952905 2.436686 3.327955 6.636024 7.885966 5.968735 4.651633 8.787747 3.927953 2.168076 1.098529 6.025006 7.083457 6.824213 5.711445 8.567660 7.716114 5.680212 4.384048 9.171128 8.382588 9.712974 4.350808 4.433636 1.794717 0.000000 1.386775 6.987916 4.167942 2.653945 8.993184 10.442829 8.334820 6.504621 11.274463 5.147499 2.832237 2.437412 8.478049 9.098174 9.018698 8.395455 11.022279 10.516447 7.276609 6.631038 11.403309 10.919362 12.304388 5.123898 5.207442 2.770327 3.359121 0.000000 C8H16O3S 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 0 176.14879999999994 AuxInfo=1/0/N:9,6,5,7,8,10,12,11,4,2,3,1/CRV:8.3,9.1/rA:28SOOO1CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2;s6;s3s8;s3s4;s1s11;s5;s5;s7;s7;s6;s6;s8;s8;s9;s9;s9;s10;s10;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7219457 0.1983052 0.1861310 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= 5886 NPrTT= 28740 LenC2= 5031 LenP2D= 16152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.26D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 148 148 148 148 148 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -937.128627407770 -937.082593172616 0.046034235154 -937.267223594272 -0.184630421656 -937.249696937413 0.017526656860 -937.375602939324 -0.125906001912 -937.395878432045 -0.020275492721 -937.396389553928 -0.000511121883 -937.396490915763 -0.000101361834 -937.396497945534 -0.000007029772 -937.396564976122 -0.000067030587 -937.396564971851 0.000000004271 -937.396565022802 -0.000000050951 -937.396565082697 -0.000000059895 -937.396565110702 -0.000000028005 -937.396565111408 -0.000000000706 -937.396565111458 -0.000000000050 -937.396565111452 0.000000000006 -937.396565111 17 9.337288322545e+02 -3.733269898617e+03 1.098775737538e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138754. IVT= 98554 IEndB= 98554 NGot= 2818572288 MDV= 2735520095 LenX= 2735520095 LenY= 2735494054 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= 12880 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048481. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.46D-15 1.15D-09 XBig12= 1.37D+02 4.03D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.46D-15 1.15D-09 XBig12= 4.46D+01 2.41D+00. 84 vectors produced by pass 2 Test12= 6.46D-15 1.15D-09 XBig12= 1.81D-01 8.20D-02. 84 vectors produced by pass 3 Test12= 6.46D-15 1.15D-09 XBig12= 1.08D-04 1.04D-03. 42 vectors produced by pass 4 Test12= 6.46D-15 1.15D-09 XBig12= 6.71D-09 7.64D-06. 3 vectors produced by pass 5 Test12= 6.46D-15 1.15D-09 XBig12= 8.05D-13 1.17D-07. 1 vectors produced by pass 6 Test12= 6.46D-15 1.15D-09 XBig12= 4.08D-17 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 382 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.917 1.034 99.923 -3.545 3.804 93.112 203.853 -0.494 154.588 -16.761 17.635 168.821 (Enter /mnt/data/applications/G09/g09/l716.exe) PT737.400S 2017-08-28T18:04:45.000+02:00 -88.08430 -18.81598 -18.76912 -18.76513 -10.03926 -9.96416 -9.95669 -9.94633 -9.94383 -9.89738 -9.89249 -9.88441 -7.68614 -5.70962 -5.70495 -5.69419 -1.01756 -0.94277 -0.93310 -0.74038 -0.72522 -0.70219 -0.65123 -0.62409 -0.57470 -0.55486 -0.52260 -0.51618 -0.46147 -0.45895 -0.43417 -0.43096 -0.41858 -0.40100 -0.39826 -0.38867 -0.37019 -0.36653 -0.35442 -0.34801 -0.34558 -0.31767 -0.31337 -0.29852 -0.29638 -0.29262 -0.28330 -0.27129 -0.26589 -0.23910 -0.20926 -0.20553 -0.06205 0.00205 0.02308 0.04932 0.05966 0.07981 0.08647 0.08927 0.10688 0.11794 0.12673 0.13526 0.14373 0.14931 0.15304 0.15587 0.16077 0.16762 0.17254 0.18058 0.18455 0.18763 0.19858 0.20582 0.20720 0.23744 0.24188 0.24214 0.26171 0.26535 0.27539 0.28446 0.28642 0.28986 0.30055 0.30772 0.31509 0.32629 0.33715 0.34865 0.35984 0.37521 0.38534 0.40140 0.42093 0.44665 0.46446 0.47306 0.48286 0.48800 0.49578 0.50875 0.52132 0.56550 0.58270 0.61195 0.64787 0.70001 0.71774 0.73730 0.79286 0.81513 0.84729 0.86096 0.87287 0.88625 0.90811 0.91203 0.93172 0.94368 0.95891 0.96585 0.98168 0.98975 0.99361 1.02741 1.06517 1.08013 1.09196 1.10121 1.12218 1.13000 1.15097 1.17370 1.17981 1.20966 1.27410 1.29552 1.40218 1.62544 1.70827 1.76817 5.11059 5.13795 5.14793 7.30031 22.36106 22.46667 22.50123 22.56673 22.57941 22.59373 22.63796 22.66130 41.49047 41.51719 41.53524 191.52199 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 S O O O C C C C C C C C H H H H H H H H H H H H H H H H -0.013334 -0.269238 -0.252468 -0.245848 -0.372228 -0.346832 -0.248601 -0.241534 -0.685066 -0.274026 0.358410 -0.794063 0.209268 0.207198 0.180319 0.186838 0.191781 0.192778 0.186260 0.203300 0.211896 0.212313 0.216562 0.221263 0.253186 0.287685 0.293907 0.130274 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O C C C C C C C C 0.116940 -0.269238 -0.252468 -0.245848 0.044238 0.037726 0.118556 0.148026 -0.044295 0.200423 0.358410 -0.212470 0.00000 1.39211088e+00 3.16746779e-01 -5.02970063e-01 1.50916923e+02 1.03414672e+00 9.99226763e+01 -3.54457501e+00 3.80404514e+00 9.31122426e+01 -4.1773 -2.6507 -0.0016 -0.0009 -0.0009 8.0045 14.0237 21.1995 24.3271 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 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 13.4091 21.1858 24.0603 43.3916 68.0351 92.8340 113.5137 119.7469 145.1390 185.9523 224.2248 232.9600 242.8307 254.8734 263.3581 353.6071 384.9187 429.4447 505.8233 548.7590 675.9763 693.0884 741.4435 800.5166 809.3245 810.7031 823.3538 902.2803 923.7795 936.7200 975.1161 989.6852 1012.9424 1036.5720 1070.8601 1083.8895 1110.4548 1117.2692 1128.2976 1149.3804 1197.2941 1202.5329 1212.0339 1248.3455 1271.0333 1273.4476 1282.4920 1283.7081 1337.5813 1351.5371 1365.2769 1390.4226 1411.8441 1430.7879 1451.6469 1460.7489 1470.0947 1474.7996 1477.1780 1484.4616 1492.3189 1636.6986 2431.2858 2905.8387 2924.4563 2954.7783 2965.3765 2975.3876 2976.8769 2992.3325 3008.8557 3024.5101 3040.3094 3055.4627 3073.6949 3075.7011 3095.5314 3137.5501 4.8966 4.2851 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