Gaussian 09 GINC-KIMIK2106 CBGUSER 000161356 EM64L-G09RevD.01 5-Sep-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 249.13936099999984 0 1 AuxInfo=1/0/N:13,14,15,16,10,12,8,9,11,7,6,4,5,3,2,1/E:(3,4)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,11.1,15.4,16.1/rA:30S1P4OOOO1NC3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s3;s8s9;s6s7;s9s11;s8;s7;s4;s5;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19089.inp" -scrdir="/scratch/" chk=000161356.chk nprocshared=8 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 000161356 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 4 5 6 7 7 7 8 8 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 2 3 4 5 9 15 16 11 8 11 14 10 13 10 12 17 12 18 19 20 21 22 23 24 25 26 27 28 29 30 1.9485 1.613 1.6268 1.6272 1.3781 1.4177 1.4178 1.231 1.4012 1.4062 1.4618 1.3444 1.5037 1.4364 1.3372 1.0853 1.4906 1.081 1.0947 1.0959 1.0947 1.0936 1.0941 1.0941 1.0926 1.0927 1.0928 1.0926 1.0928 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 8 8 11 7 7 10 3 3 10 8 8 9 6 6 7 9 9 11 8 8 8 19 19 20 7 7 7 22 22 23 4 4 4 25 25 26 5 5 5 28 28 29 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 4 5 4 5 5 9 15 16 11 14 14 10 13 13 10 12 12 9 17 17 7 12 12 11 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 116.6726 116.7993 116.6892 100.8332 101.7064 101.4981 123.5065 119.7766 119.7382 122.0067 119.6495 118.3438 120.0877 119.573 120.3392 117.5343 121.2424 121.2233 120.6379 121.4981 117.864 125.4164 118.2189 116.3647 119.6797 124.5577 115.7597 110.8737 111.8557 110.8793 107.0056 109.046 107.0105 111.4904 109.4353 109.4321 108.0419 108.0432 110.3814 110.2687 108.565 110.2605 108.8614 109.9854 108.8586 109.816 108.5847 110.5072 108.8609 110.1172 108.914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 11 11 14 14 8 8 14 14 8 8 8 11 11 11 7 7 13 13 7 7 7 10 10 10 3 3 12 12 3 3 10 10 6 6 7 7 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 3 3 3 4 4 4 5 5 5 9 9 15 15 15 16 16 16 8 8 8 8 11 11 11 11 14 14 14 14 14 14 10 10 10 10 13 13 13 13 13 13 10 10 10 10 12 12 12 12 12 12 12 12 9 9 9 15 15 15 16 16 16 10 12 25 26 27 28 29 30 10 13 10 13 6 12 6 12 22 23 24 22 23 24 9 17 9 17 19 20 21 19 20 21 8 17 8 17 11 18 11 18 9 18 9 18 52.4282 -179.9936 -75.6986 67.4999 -59.9952 -164.457 51.8808 179.997 -76.2331 -150.0216 29.9908 -61.1307 179.6887 60.5163 -77.8164 163.2574 43.8587 0.0215 -179.942 179.954 -0.0095 179.988 -0.0216 0.0547 -179.955 179.9746 60.5098 -60.5612 -0.0904 -119.5552 119.3738 -0.0048 179.9941 179.9584 -0.0427 -60.664 179.9822 60.6183 119.3726 0.0188 -119.3451 -179.9985 0.0025 -0.0109 179.9901 179.9971 0.6414 0.01 -179.3457 179.9969 -0.5923 0.0058 179.4166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43154 LenC2= 7726 LenP2D= 24171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.42D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00216 0.00306 0.00718 0.00876 0.01264 0.01473 0.01646 0.01887 0.01893 0.01963 0.02176 0.02205 0.02321 0.02494 0.03108 0.04399 0.07096 0.07278 0.07472 0.07864 0.10254 0.10353 0.10845 0.10862 0.11254 0.12049 0.14188 0.14566 0.15830 0.15918 0.15992 0.16000 0.16001 0.16005 0.16010 0.16018 0.16020 0.16039 0.16196 0.16459 0.16919 0.17485 0.18368 0.21049 0.23124 0.23607 0.23966 0.24864 0.24980 0.24999 0.25274 0.26337 0.27361 0.30854 0.32195 0.32408 0.34151 0.34281 0.34298 0.34344 0.34379 0.34446 0.34483 0.34495 0.34503 0.34508 0.34564 0.34968 0.35432 0.36034 0.36713 0.38557 0.40284 0.42858 0.43461 0.44148 0.46010 0.46332 0.49053 0.51038 0.54226 0.58178 0.86366 RFO step: Lambda=-1.11116334D-08. 1 2 0.00133749 0.00000066 0.00000042 0.00000000 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 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 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 3.88711 3.29820 3.25236 3.24875 2.67574 2.79996 2.80489 2.40494 2.63053 2.75701 2.79575 2.62992 2.85650 2.69895 2.61852 2.06029 2.73824 2.06366 2.09013 2.08040 2.09012 2.08101 2.08602 2.08595 2.08937 2.07818 2.08546 2.08878 2.07765 2.08488 2.06751 2.05416 2.07385 1.71297 1.74050 1.74746 2.15890 2.07477 2.06692 2.14603 2.11357 2.02358 2.09684 2.06850 2.11781 1.99905 2.15626 2.12727 2.07675 2.10848 2.09795 2.09111 2.18294 2.00911 2.11032 2.13600 2.03655 1.95042 1.91714 1.95076 1.88603 1.87099 1.88596 1.85951 1.93796 1.93826 1.90977 1.90940 1.90818 1.93490 1.82509 1.92070 1.92778 1.92679 1.92639 1.93339 1.82212 1.91956 1.92709 1.93012 1.92903 0.95067 -3.10361 -1.32671 0.72414 -1.51389 2.99831 0.77657 3.04988 -1.48495 -2.55829 0.62025 -0.82201 -2.89967 1.31460 -0.85592 -2.93029 1.28310 0.00881 -3.14063 -3.13569 -0.00194 3.13286 -0.00261 -0.00596 -3.14143 -3.14115 1.06387 -1.06327 -0.00227 -2.08044 2.07561 -0.00587 3.13251 -3.13939 -0.00101 -1.05325 3.13686 1.04364 2.08040 -0.01268 -2.10589 -3.10852 0.03626 -0.00319 3.14159 3.11149 -0.00220 0.00948 -3.10421 -3.14153 -0.02631 -0.00643 3.10879 0.00000 -0.00005 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00003 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00012 -0.00022 0.00004 -0.00004 0.00002 0.00005 0.00002 -0.00011 0.00000 0.00011 -0.00003 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00007 -0.00008 -0.00005 0.00008 -0.00004 0.00004 0.00008 -0.00002 -0.00005 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00005 0.00002 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00006 -0.00005 0.00002 0.00008 -0.00009 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00004 0.00002 0.00004 0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00002 0.00001 -0.00026 -0.00025 -0.00020 -0.00045 -0.00056 -0.00054 0.00115 0.00117 0.00125 -0.00068 -0.00073 -0.00041 -0.00042 -0.00039 -0.00028 -0.00028 -0.00028 0.00004 0.00004 0.00004 0.00004 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00005 -0.00007 0.00000 -0.00002 0.00006 0.00003 0.00000 -0.00003 0.00000 0.00003 0.00001 0.00004 -0.00004 -0.00004 0.00003 0.00002 0.00002 0.00003 0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00005 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00014 -0.00012 -0.00013 -0.00021 -0.00022 -0.00017 0.00014 0.00011 0.00011 0.00004 0.00010 -0.00037 -0.00036 -0.00037 0.00005 0.00007 0.00007 -0.00004 0.00004 -0.00005 0.00002 0.00001 0.00001 0.00002 0.00002 0.00006 0.00006 0.00007 0.00005 0.00005 0.00006 0.00004 0.00005 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00009 0.00008 0.00008 0.00003 0.00002 -0.00003 -0.00003 -0.00006 -0.00004 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00008 -0.00026 0.00007 -0.00002 0.00005 0.00007 0.00004 -0.00008 -0.00002 0.00014 -0.00004 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00007 -0.00002 0.00009 -0.00010 0.00004 0.00007 -0.00004 -0.00006 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00003 -0.00002 0.00005 -0.00002 0.00002 0.00000 -0.00001 0.00006 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00006 0.00004 0.00005 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00004 0.00002 -0.00039 -0.00037 -0.00033 -0.00066 -0.00078 -0.00071 0.00130 0.00129 0.00137 -0.00064 -0.00063 -0.00077 -0.00078 -0.00076 -0.00023 -0.00021 -0.00022 0.00000 0.00007 -0.00001 0.00006 -0.00001 -0.00002 0.00000 -0.00001 0.00005 0.00005 0.00004 0.00004 0.00004 0.00003 0.00002 0.00005 -0.00005 -0.00002 0.00003 0.00002 0.00002 0.00011 0.00010 0.00010 -0.00002 -0.00005 -0.00002 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00003 3.88719 3.29794 3.25243 3.24874 2.67579 2.80004 2.80493 2.40486 2.63051 2.75715 2.79571 2.62993 2.85651 2.69894 2.61849 2.06028 2.73825 2.06367 2.09013 2.08040 2.09012 2.08101 2.08603 2.08596 2.08936 2.07818 2.08546 2.08879 2.07764 2.08488 2.06758 2.05409 2.07383 1.71306 1.74040 1.74750 2.15897 2.07473 2.06686 2.14604 2.11358 2.02356 2.09685 2.06849 2.11782 1.99902 2.15624 2.12732 2.07672 2.10851 2.09795 2.09110 2.18301 2.00906 2.11032 2.13605 2.03650 1.95042 1.91714 1.95075 1.88604 1.87099 1.88597 1.85953 1.93797 1.93829 1.90975 1.90938 1.90817 1.93486 1.82503 1.92075 1.92782 1.92680 1.92639 1.93337 1.82211 1.91953 1.92709 1.93016 1.92905 0.95028 -3.10398 -1.32704 0.72348 -1.51467 2.99760 0.77786 3.05117 -1.48359 -2.55892 0.61962 -0.82278 -2.90045 1.31384 -0.85615 -2.93050 1.28289 0.00881 -3.14056 -3.13570 -0.00188 3.13285 -0.00263 -0.00597 -3.14144 -3.14111 1.06392 -1.06323 -0.00224 -2.08040 2.07564 -0.00585 3.13257 -3.13944 -0.00103 -1.05322 3.13688 1.04367 2.08051 -0.01258 -2.10580 -3.10854 0.03621 -0.00321 3.14154 3.11149 -0.00221 0.00948 -3.10422 -3.14152 -0.02629 -0.00641 3.10882 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000007 0.005042 0.001338 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.633915e-08 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 1 2 2 2 3 4 5 6 7 7 7 8 8 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 2 3 4 5 9 15 16 11 8 11 14 10 13 10 12 17 12 18 19 20 21 22 23 24 25 26 27 28 29 30 2.057 1.7453 1.7211 1.7192 1.4159 1.4817 1.4843 1.2726 1.392 1.4589 1.4794 1.3917 1.5116 1.4282 1.3857 1.0903 1.449 1.092 1.1061 1.1009 1.106 1.1012 1.1039 1.1038 1.1056 1.0997 1.1036 1.1053 1.0994 1.1033 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 1 1 1 3 3 4 2 2 2 8 8 11 7 7 10 3 3 10 8 8 9 6 6 7 9 9 11 8 8 8 19 19 20 7 7 7 22 22 23 4 4 4 25 25 26 5 5 5 28 28 29 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 4 5 4 5 5 9 15 16 11 14 14 10 13 13 10 12 12 9 17 17 7 12 12 11 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 118.4597 117.6945 118.8227 98.1461 99.7231 100.122 123.6961 118.8758 118.4259 122.9584 121.0988 115.9426 120.1403 118.5164 121.3417 114.5371 123.5445 121.8835 118.9889 120.8072 120.2037 119.8121 125.0735 115.1134 120.9123 122.384 116.6856 111.7506 109.8438 111.7704 108.0616 107.1998 108.0577 106.5424 111.0367 111.0542 109.4217 109.4004 109.3308 110.8614 104.5699 110.0481 110.4534 110.3971 110.3743 110.7751 104.3996 109.9825 110.4142 110.588 110.5252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 11 11 14 14 8 8 14 14 8 8 8 11 11 11 7 7 13 13 7 7 7 10 10 10 3 3 12 12 3 3 10 10 6 6 7 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 3 3 3 4 4 4 5 5 5 9 9 15 15 15 16 16 16 8 8 8 8 11 11 11 11 14 14 14 14 14 14 10 10 10 10 13 13 13 13 13 13 10 10 10 10 12 12 12 12 12 12 12 9 9 9 15 15 15 16 16 16 10 12 25 26 27 28 29 30 10 13 10 13 6 12 6 12 22 23 24 22 23 24 9 17 9 17 19 20 21 19 20 21 8 17 8 17 11 18 11 18 9 18 9 54.4697 -177.8237 -76.0147 41.4903 -86.7394 171.7904 44.4941 174.7452 -85.0815 -146.5792 35.5379 -47.0976 -166.139 75.321 -49.0406 -167.8935 73.5165 0.5048 -179.9448 -179.6618 -0.1114 179.4997 -0.1495 -0.3417 -179.9909 -179.9749 60.9551 -60.9208 -0.1303 -119.2004 118.9237 -0.3364 179.4798 -179.8739 -0.0576 -60.3466 179.7288 59.7964 119.1981 -0.7264 -120.6589 -178.1049 2.0778 -0.1829 179.9997 178.2752 -0.1261 0.5434 -177.8579 -179.9967 -1.5076 -0.3686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.13936099999984 AuxInfo=1/0/N:13,14,15,16,10,12,8,9,11,7,6,4,5,3,2,1/E:(3,4)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,11.1,15.4,16.1/rA:30S1P4OOOO1NC3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s3;s8s9;s6s7;s9s11;s8;s7;s4;s5;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.948470 0.000000 3.036473 1.613048 0.000000 3.049769 1.626758 2.496927 0.000000 3.048318 1.627164 2.512900 2.519779 0.000000 5.330327 5.206168 4.704076 6.754465 4.939195 0.000000 5.576712 5.259884 4.155209 6.601029 5.530300 2.344996 0.000000 5.490050 5.003475 3.642510 6.112734 5.566517 3.604796 1.401185 0.000000 3.530514 2.637309 1.378111 3.837358 3.204049 3.539129 2.778904 2.416322 0.000000 4.595622 3.872865 2.406765 4.835178 4.600856 4.050570 2.378934 1.344363 1.436376 0.000000 4.799850 4.503072 3.728459 5.983335 4.506456 1.231005 1.406179 2.455457 2.446173 2.820601 0.000000 3.626264 3.037508 2.366151 4.507772 3.097507 2.339360 2.461899 2.814653 1.337150 2.417101 1.490618 0.000000 6.756840 6.316366 4.877243 7.269137 6.989181 4.855484 2.510788 1.503681 3.802828 2.471954 3.820351 4.318286 0.000000 6.863224 6.690261 5.616825 8.059045 6.889536 2.827817 1.461832 2.475242 4.240736 3.708528 2.462951 3.808569 2.866701 0.000000 3.633291 2.635717 3.002064 1.417729 3.858419 7.570514 7.024155 6.288429 4.317423 4.963211 6.655400 5.261837 7.226364 8.467043 0.000000 3.489421 2.635606 3.868159 3.189064 1.417775 5.755401 6.714991 6.884297 4.551467 5.969912 5.557261 4.256825 8.334677 8.006524 4.589384 0.000000 4.933534 4.113329 2.594024 4.741176 5.040731 5.134842 3.376764 2.123659 2.167570 1.085337 3.905459 3.372698 2.696784 4.597122 4.579789 6.425507 0.000000 3.342358 2.782229 2.680660 4.309148 2.419356 2.544953 3.416164 3.894108 2.143944 3.427980 2.188884 1.081035 5.397752 4.646017 5.297538 3.370904 4.301081 0.000000 7.004355 6.855775 5.541100 7.889950 7.615717 5.078561 2.827276 2.152304 4.433550 3.189956 4.162064 4.821415 1.094688 2.839979 7.807181 8.906616 3.449225 5.876919 0.000000 6.887025 6.352089 4.856739 7.087932 7.175976 5.741233 3.431477 2.165373 4.029873 2.594652 4.618853 4.828563 1.095861 3.953918 6.851337 8.557182 2.351584 5.899188 1.760952 0.000000 7.619431 7.027861 5.540702 7.970116 7.516303 5.077807 2.827055 2.152373 4.433153 3.189861 4.161421 4.820773 1.094687 2.839295 8.001346 8.866606 3.449355 5.873115 1.782915 1.761007 0.000000 7.086374 7.009899 6.116650 8.473079 7.024016 2.386816 2.122302 3.395236 4.751120 4.500228 2.539610 4.023321 3.953658 1.093577 9.022896 8.007918 5.474776 4.660845 3.890154 5.035106 3.889737 0.000000 7.057993 7.112515 6.062706 8.471258 7.511710 3.567893 2.097265 2.766961 4.719614 4.031440 3.173885 4.421180 2.806097 1.094146 8.748737 8.626166 4.805828 5.290096 2.362470 3.858730 2.963003 1.770376 0.000000 7.672583 7.279055 6.061736 8.545796 7.409284 3.566426 2.097162 2.767228 4.718740 4.031181 3.172678 4.419891 2.806907 1.094063 8.923108 8.583627 4.805790 5.285126 2.964867 3.859334 2.362634 1.770323 1.796643 0.000000 3.257090 2.903132 3.449644 2.068097 4.329359 7.740846 7.207282 6.496269 4.629734 5.232741 6.851453 5.516870 7.404842 8.613962 1.092622 4.947345 4.874772 5.555719 7.846927 7.042768 8.278767 9.159168 8.778743 9.169082 0.000000 4.588350 3.551755 3.956195 2.047079 4.537964 8.563231 8.028109 7.255932 5.302161 5.916433 7.659074 6.245404 8.139309 9.474643 1.092747 5.101157 5.454364 6.231070 8.763240 7.693448 8.872242 10.040226 9.781886 9.879731 1.777606 0.000000 4.038874 2.898421 2.635958 2.068154 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1.428224 0.000000 5.167826 4.681606 3.788626 6.179661 4.646690 1.272640 1.458946 2.505185 2.466303 2.884618 0.000000 4.024026 3.261152 2.468462 4.746181 3.275953 2.416311 2.454099 2.834887 1.385660 2.459777 1.449013 0.000000 7.000592 6.475227 4.923307 7.426413 7.175756 4.859963 2.496342 1.511594 3.832846 2.531827 3.868770 4.346130 0.000000 7.199111 6.872657 5.674086 8.252764 7.059779 2.748191 1.479446 2.500781 4.262124 3.775373 2.491141 3.793005 2.878478 0.000000 3.601393 2.760508 3.408338 1.481677 4.049066 8.085770 7.466224 6.756162 4.755079 5.389189 7.075952 5.709208 7.721156 8.928987 0.000000 3.643364 2.754629 4.066487 3.411489 1.484282 6.036882 6.901975 7.082086 4.736038 6.141990 5.704766 4.448598 8.548515 8.184504 4.738210 0.000000 5.082903 4.203587 2.588240 4.821255 5.186301 5.245804 3.405562 2.163251 2.189793 1.090257 3.974729 3.438899 2.759195 4.661486 5.022445 6.616793 0.000000 3.774277 2.994141 2.765033 4.539168 2.561156 2.671680 3.438070 3.926355 2.175667 3.461453 2.171055 1.092043 5.437314 4.655892 5.675224 3.534609 4.355810 0.000000 7.248380 7.022894 5.608837 8.078229 7.805773 5.075226 2.827648 2.178845 4.477050 3.264559 4.220290 4.857520 1.106051 2.853623 8.297997 9.110393 3.522404 5.930268 0.000000 7.064598 6.469010 4.869520 7.198316 7.335605 5.753340 3.406370 2.150972 4.037336 2.613705 4.654051 4.848239 1.100898 3.967503 7.321126 8.752881 2.378556 5.925203 1.786158 0.000000 7.904779 7.219190 5.606028 8.141336 7.734271 5.067583 2.824246 2.179084 4.484133 3.273022 4.217408 4.858089 1.106041 2.844822 8.530822 9.118376 3.536844 5.920859 1.780496 1.786107 0.000000 7.344439 7.088627 6.078941 8.572078 7.070320 2.157140 2.080671 3.370722 4.675069 4.492745 2.444709 3.887228 3.958168 1.101222 9.368392 8.053750 5.475189 4.546843 3.914493 5.034941 3.906439 0.000000 7.394712 7.318762 6.161735 8.710451 7.704740 3.502876 2.140041 2.832364 4.779187 4.139451 3.228235 4.441861 2.852880 1.103876 9.243155 8.813996 4.911531 5.333956 2.404129 3.913490 2.988484 1.799905 0.000000 8.041695 7.504045 6.153797 8.763068 7.626742 3.496607 2.140229 2.832388 4.782095 4.142662 3.226621 4.440723 2.854242 1.103838 9.448017 8.817875 4.917327 5.321412 3.001188 3.912032 2.396873 1.799637 1.801028 0.000000 3.063639 2.923036 3.847893 2.141165 4.357582 8.199886 7.667950 7.023385 5.064950 5.720539 7.243214 5.918500 7.996999 9.096803 1.105647 4.862528 5.420087 5.850282 8.444388 7.641742 8.891153 9.499558 9.315321 9.719919 0.000000 4.543642 3.636512 4.320227 2.055376 4.652184 9.033747 8.454716 7.728256 5.711138 6.344757 8.041983 6.648420 8.665527 9.925854 1.099725 5.172127 5.926579 6.548692 9.290284 8.215401 9.430581 10.361565 10.278298 10.399245 1.811529 0.000000 4.028095 3.129918 3.196803 2.129398 4.534521 7.992509 7.060204 6.185197 4.457971 4.815959 6.880729 5.602199 6.995220 8.499523 1.103577 5.466382 4.270169 5.776156 7.590072 6.485630 7.804275 9.052565 8.768525 8.949538 1.814070 1.808958 0.000000 3.123208 2.926912 4.394789 3.848452 2.142132 5.971995 6.949481 7.203258 4.938395 6.333358 5.721251 4.550247 8.672530 8.180201 4.990401 1.105337 6.855162 3.625527 9.111848 8.922809 9.319262 8.000146 8.709711 8.924906 4.869599 5.524477 5.744531 0.000000 4.588750 3.633775 4.671670 4.326133 2.055118 5.905052 7.041776 7.377100 5.148025 6.564287 5.752720 4.641116 8.867225 8.230467 5.723300 1.099443 7.139560 3.632042 9.457934 9.162798 9.328952 7.989139 8.952258 8.810515 5.925364 6.120947 6.394375 1.810612 0.000000 4.059529 3.106751 4.525767 3.187566 2.130615 7.085295 7.793920 7.839072 5.430166 6.781471 6.672792 5.348358 9.261505 9.128164 4.429788 1.103270 7.113815 4.516214 9.864479 9.359484 9.850458 9.060906 9.747400 9.727816 4.599864 4.643321 5.290323 1.815661 1.810129 0.000000 0.7394835 0.2294232 0.2008050 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= 198 198 198 200 200 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43154 LenC2= 7631 LenP2D= 23664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.58D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1444.77720335762 -1444.22773639277 0.549466964845 -1444.81528260529 -0.587546212516 -1445.10938280783 -0.294100202537 -1445.19349162579 -0.084108817969 -1445.22721176490 -0.033720139105 -1445.23006439187 -0.002852626974 -1445.23062810546 -0.000563713587 -1445.23067985366 -0.000051748202 -1445.23068214660 -0.000002292939 -1445.23086855518 -0.000186408581 -1445.23086944883 -0.000000893645 -1445.23086919467 0.000000254156 -1445.23087001373 -0.000000819054 -1445.23087005322 -0.000000039498 -1445.23087005530 -0.000000002080 -1445.23087005583 -0.000000000522 -1445.23087005587 -0.000000000045 -1445.23087005588 -0.000000000009 -1445.23087006 19 1.441443899570e+03 -6.290156778100e+03 1.962573992194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078279. IVT= 146314 IEndB= 146314 NGot= 2818572288 MDV= 2599801470 LenX= 2599801470 LenY= 2599759413 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.84328502e-01 -1.89737901e+00 -4.50620080e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000514100 0.009857309 0.051115389 0.014338459 0.015814153 0.026566515 -0.028304284 -0.043672518 -0.029080519 0.033659176 -0.000618004 -0.028613982 -0.015311090 0.012762238 -0.038126762 -0.031606281 0.052097362 0.006522859 -0.006439685 -0.009898013 -0.000133890 -0.026085203 0.004159203 0.001924343 -0.014351439 -0.024599934 -0.002453440 0.044748867 -0.010684674 -0.005334035 0.057213722 -0.028034505 -0.006917774 -0.037136504 0.026776932 0.005223063 -0.001095225 0.001957833 0.000408448 -0.005781008 0.000042805 0.000598582 0.005180244 -0.026595039 0.006596355 0.019092989 0.021286346 0.002907517 -0.000626203 -0.004380694 -0.000092073 0.002445870 0.005922123 -0.000809300 -0.006625671 -0.000061317 0.004674763 0.005052467 -0.001056976 -0.000534095 -0.007379707 0.000573723 -0.003403575 0.006528564 0.005189905 -0.000154466 -0.005738255 -0.002735354 0.003922625 -0.006456276 -0.002232487 -0.003272792 0.000168136 -0.002816324 0.009853443 0.004796727 0.001102487 -0.003136491 -0.006138772 -0.005534805 -0.001682743 0.000153240 0.005510634 0.007144952 -0.002155155 0.000486877 -0.005727800 0.008366400 -0.000619285 0.002014885 0.057213722 0.017469923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1445.27356996444 -1445.27358751902 -0.000017554579 -1445.27358715807 0.000000360945 -1445.27358762799 -0.000000469921 -1445.27358764008 -0.000000012090 -1445.27358764306 -0.000000002976 -1445.27358764334 -0.000000000279 -1445.27358764335 -0.000000000009 -1445.27358764333 0.000000000013 -1445.27358764 9 1.439842722109e+03 -6.186454797877e+03 1.911966650795e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078279. IVT= 146314 IEndB= 146314 NGot= 2818572288 MDV= 2599801470 LenX= 2599801470 LenY= 2599759413 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.074538 -76.525425 -18.819307 -18.811145 -18.809910 -18.721379 -14.061045 -9.996190 -9.989617 -9.975354 -9.961025 -9.960132 -9.931999 -9.920105 -9.913671 -9.906511 -7.675139 -6.494190 -5.701635 -5.687711 -5.687533 -4.710617 -4.710222 -4.710097 -0.998546 -0.960040 -0.946619 -0.940617 -0.878901 -0.757295 -0.720377 -0.704703 -0.655238 -0.650683 -0.648973 -0.639719 -0.580277 -0.573603 -0.523255 -0.486183 -0.481831 -0.467711 -0.461911 -0.433070 -0.427606 -0.415028 -0.411124 -0.404485 -0.401099 -0.400880 -0.384172 -0.383223 -0.373158 -0.369467 -0.368566 -0.345915 -0.339603 -0.332979 -0.315046 -0.309916 -0.300210 -0.284242 -0.271769 -0.267904 -0.243842 -0.225473 -0.224271 -0.200390 -0.187224 -0.091652 -0.066313 -0.030754 -0.028502 -0.018148 0.014396 0.062136 0.063931 0.069402 0.080862 0.091065 0.103210 0.107929 0.113526 0.116921 0.122560 0.128559 0.139182 0.140736 0.158578 0.160294 0.166212 0.173517 0.178398 0.179903 0.186948 0.188107 0.197116 0.216179 0.224519 0.228701 0.232081 0.242908 0.250594 0.259796 0.261110 0.276491 0.282591 0.293813 0.297734 0.303151 0.318892 0.328640 0.339199 0.351339 0.358100 0.365587 0.368791 0.379468 0.389804 0.406406 0.407961 0.430087 0.447040 0.460206 0.475995 0.479549 0.491388 0.499534 0.512042 0.534242 0.557927 0.559717 0.576225 0.594355 0.607828 0.634121 0.641987 0.649933 0.664121 0.681610 0.723729 0.725728 0.752135 0.775571 0.798752 0.808226 0.824383 0.831144 0.854961 0.880387 0.889517 0.896045 0.915431 0.937471 0.955869 0.959701 0.968683 0.991748 0.996317 1.019179 1.028347 1.047827 1.056352 1.064882 1.075404 1.077899 1.106724 1.122416 1.141382 1.151203 1.193930 1.212201 1.282564 1.322257 1.358193 1.444694 1.495852 1.574467 1.716243 1.758493 4.559234 4.687586 4.701646 5.121902 5.134462 5.190176 6.220867 7.274991 22.289298 22.477109 22.482893 22.491870 22.523728 22.552879 22.623478 22.673166 22.731269 31.489090 41.413115 41.459388 41.542444 41.587224 166.581015 191.462475 121.096286 106.133213 29.116110 29.117686 29.117764 29.117698 22.045811 15.957280 15.957467 15.957350 15.959240 15.959259 15.956701 15.955568 15.953125 15.952554 18.392885 15.610215 17.448205 17.469760 17.469935 14.676244 14.676352 14.676673 2.508624 2.648752 2.681012 2.307003 2.185297 1.717255 1.671630 2.075385 1.937082 1.557238 1.694929 1.687037 1.956168 1.670013 2.035531 1.549809 1.594099 1.573896 1.621129 1.092601 1.731251 1.281461 1.270749 1.390131 1.521955 1.459800 1.029000 1.343797 1.186759 1.433606 1.562327 1.745335 1.655451 1.946160 2.004996 2.053183 2.273620 1.544519 2.138898 2.189009 1.738026 1.850949 1.866750 2.402270 1.763489 3.089244 2.019215 2.123798 2.518107 2.279869 2.430935 1.896969 1.568931 1.256362 1.931866 2.142005 1.650936 1.154685 1.440934 1.325345 1.614779 1.070111 1.288461 1.436949 1.537536 1.195016 1.249831 1.426568 1.356951 1.388047 1.781151 0.798837 1.480940 1.175378 1.373503 1.463036 1.419947 1.275992 1.303190 1.726626 1.586069 1.929208 1.474843 2.229015 1.955590 2.113311 1.737509 2.141533 1.567402 1.749176 1.609304 1.655012 1.719065 1.780170 1.857795 2.343586 1.698044 2.140968 1.702426 2.801943 2.733637 2.341976 2.642613 2.010017 2.247716 2.345995 3.088190 2.927308 2.577624 2.919000 2.526714 2.599087 2.701133 2.233554 2.318766 2.231153 2.592429 2.607395 2.753398 2.693370 2.676045 2.741249 2.891279 2.999487 2.857939 2.764452 2.784326 2.905360 2.840338 2.772784 2.850215 2.767007 2.791391 2.735788 2.771999 2.897298 2.932327 2.809925 2.647389 2.772091 2.667192 2.693350 2.893235 2.771859 2.557631 2.775134 2.899588 2.912691 2.763573 3.009564 3.042762 3.761852 4.846313 5.095054 5.238238 5.385712 11.804497 11.477451 11.476261 13.836796 13.836813 13.793683 25.385978 29.518338 57.405424 57.391382 57.390819 57.410185 57.401293 57.393828 57.389670 57.396097 57.388101 80.072726 105.852294 105.847761 105.843378 105.842709 431.443117 494.971126 1.439842722109D+03 PT3612.800S Tue Sep 5 12:05:25 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S P O O O O N C C C C C C C C C H H H H H H H H H H H H H H -0.149261 0.810086 -0.519102 -0.449205 -0.458180 -0.250287 -0.173908 0.428187 0.482282 -0.508016 0.102543 -0.443524 -0.759891 -0.639758 -0.492841 -0.481501 0.257100 0.307795 0.237952 0.247895 0.237121 0.289870 0.233088 0.231988 0.237394 0.245217 0.243636 0.246198 0.247163 0.239957 0.00000 -18.72138 -14.06105 -9.99619 -9.98962 -9.97535 -9.96103 -9.96013 -9.93200 -9.92010 -9.91367 -9.90651 -7.67514 -6.49419 -5.70163 -5.68771 -5.68753 -4.71062 -4.71022 -4.71010 -0.99855 -0.96004 -0.94662 -0.94062 -0.87890 -0.75730 -0.72038 -0.70470 -0.65524 -0.65068 -0.64897 -0.63972 -0.58028 -0.57360 -0.52326 -0.48618 -0.48183 -0.46771 -0.46191 -0.43307 -0.42761 -0.41503 -0.41112 -0.40449 -0.40110 -0.40088 -0.38417 -0.38322 -0.37316 -0.36947 -0.36857 -0.34591 -0.33960 -0.33298 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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0.000000381 0.000015983 0.000052955 -0.000011027 0.000006773 -0.000011905 -0.000008632 -0.000000270 -0.000003213 -0.000001669 0.000012266 -0.000004060 -0.000017217 0.000007344 -0.000018121 0.000037943 0.000014534 0.000013043 0.000004190 0.000003398 -0.000000931 0.000006350 -0.000000556 0.000000756 -0.000006219 -0.000001193 0.000001212 -0.000003896 0.000002442 -0.000002800 0.000003684 0.000003465 -0.000006463 -0.000004878 -0.000002741 -0.000002984 -0.000019538 -0.000005367 0.000001488 -0.000012959 -0.000001079 -0.000006589 -0.000015374 -0.000001488 0.000010496 0.000017234 0.000000191 0.000004169 0.000020224 0.000001131 0.000003771 0.000022722 -0.000005405 0.000003789 -0.000001920 -0.000000566 -0.000004502 -0.000005443 -0.000000065 -0.000000816 0.000004279 249.13936099999984 AuxInfo=1/0/N:13,14,15,16,10,12,8,9,11,7,6,4,5,3,2,1/E:(3,4)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,11.1,15.4,16.1/rA:30S1P4OOOO1NC3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s3;s8s9;s6s7;s9s11;s8;s7;s4;s5;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000161356 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H14NO4PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.13936099999984 0 1 AuxInfo=1/0/N:13,14,15,16,10,12,8,9,11,7,6,4,5,3,2,1/E:(3,4)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,11.1,15.4,16.1/rA:30S1P4OOOO1NC3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s3;s8s9;s6s7;s9s11;s8;s7;s4;s5;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24527.inp" -scrdir="/scratch/" chk=000161356-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 000161356 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000220 0.000040 0.081811 0.031518 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.730656e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1389.3718098841 204 464 204 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.13936099999984 AuxInfo=1/0/N:13,14,15,16,10,12,8,9,11,7,6,4,5,3,2,1/E:(3,4)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,11.1,15.4,16.1/rA:30S1P4OOOO1NC3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s3;s8s9;s6s7;s9s11;s8;s7;s4;s5;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.056970 0.000000 3.270927 1.745331 0.000000 3.237885 1.721077 2.619077 0.000000 3.255203 1.719166 2.648622 2.637731 0.000000 5.850407 5.523640 4.879990 7.094623 5.215987 0.000000 5.904373 5.431258 4.194666 6.777170 5.699197 2.365225 0.000000 5.760836 5.158899 3.676312 6.267975 5.737972 3.644085 1.392017 0.000000 3.809185 2.791622 1.415943 4.000114 3.354622 3.652282 2.783209 2.429657 0.000000 4.802314 3.976253 2.392563 4.933887 4.735793 4.155551 2.412467 1.391694 1.428225 0.000000 5.167826 4.681606 3.788625 6.179661 4.646690 1.272640 1.458947 2.505186 2.466303 2.884619 0.000000 4.024026 3.261152 2.468463 4.746182 3.275953 2.416311 2.454100 2.834888 1.385660 2.459778 1.449013 0.000000 7.000592 6.475227 4.923307 7.426413 7.175755 4.859963 2.496342 1.511594 3.832846 2.531827 3.868771 4.346130 0.000000 7.199112 6.872657 5.674086 8.252764 7.059779 2.748191 1.479446 2.500782 4.262124 3.775373 2.491142 3.793005 2.878479 0.000000 3.601392 2.760507 3.408338 1.481676 4.049066 8.085770 7.466224 6.756161 4.755079 5.389189 7.075952 5.709208 7.721156 8.928987 0.000000 3.643365 2.754629 4.066487 3.411490 1.484283 6.036882 6.901975 7.082086 4.736038 6.141991 5.704765 4.448598 8.548515 8.184504 4.738210 0.000000 5.082903 4.203587 2.588240 4.821255 5.186301 5.245804 3.405562 2.163251 2.189794 1.090257 3.974730 3.438900 2.759195 4.661487 5.022445 6.616793 0.000000 3.774277 2.994141 2.765033 4.539168 2.561156 2.671680 3.438070 3.926355 2.175666 3.461454 2.171054 1.092043 5.437314 4.655892 5.675223 3.534609 4.355810 0.000000 7.248380 7.022895 5.608837 8.078229 7.805773 5.075226 2.827647 2.178845 4.477050 3.264558 4.220291 4.857521 1.106051 2.853623 8.297997 9.110393 3.522403 5.930268 0.000000 7.064598 6.469011 4.869520 7.198317 7.335605 5.753339 3.406369 2.150972 4.037336 2.613705 4.654051 4.848240 1.100898 3.967503 7.321127 8.752882 2.378556 5.925203 1.786158 0.000000 7.904780 7.219190 5.606028 8.141337 7.734271 5.067583 2.824246 2.179085 4.484133 3.273022 4.217409 4.858089 1.106041 2.844822 8.530822 9.118376 3.536844 5.920859 1.780496 1.786106 0.000000 7.344439 7.088627 6.078941 8.572078 7.070320 2.157139 2.080671 3.370722 4.675069 4.492746 2.444709 3.887228 3.958169 1.101222 9.368392 8.053750 5.475190 4.546842 3.914493 5.034942 3.906439 0.000000 7.394712 7.318762 6.161735 8.710451 7.704739 3.502875 2.140041 2.832364 4.779187 4.139451 3.228235 4.441861 2.852881 1.103876 9.243155 8.813996 4.911531 5.333956 2.404129 3.913490 2.988485 1.799905 0.000000 8.041695 7.504045 6.153797 8.763068 7.626743 3.496607 2.140229 2.832389 4.782095 4.142662 3.226621 4.440723 2.854242 1.103839 9.448017 8.817875 4.917328 5.321412 3.001189 3.912032 2.396873 1.799638 1.801029 0.000000 3.063639 2.923036 3.847894 2.141164 4.357583 8.199887 7.667951 7.023385 5.064951 5.720540 7.243214 5.918500 7.996999 9.096803 1.105647 4.862529 5.420087 5.850283 8.444389 7.641742 8.891154 9.499558 9.315321 9.719920 0.000000 4.543642 3.636512 4.320227 2.055375 4.652184 9.033747 8.454716 7.728256 5.711138 6.344757 8.041982 6.648420 8.665526 9.925854 1.099725 5.172128 5.926578 6.548692 9.290284 8.215401 9.430581 10.361565 10.278298 10.399245 1.811529 0.000000 4.028095 3.129919 3.196804 2.129398 4.534521 7.992509 7.060205 6.185197 4.457971 4.815960 6.880729 5.602200 6.995221 8.499524 1.103577 5.466383 4.270169 5.776157 7.590072 6.485631 7.804275 9.052565 8.768525 8.949539 1.814070 1.808957 0.000000 3.123208 2.926911 4.394789 3.848452 2.142132 5.971995 6.949481 7.203257 4.938395 6.333358 5.721251 4.550246 8.672529 8.180201 4.990401 1.105337 6.855161 3.625527 9.111848 8.922808 9.319262 8.000145 8.709710 8.924906 4.869599 5.524477 5.744531 0.000000 4.588750 3.633774 4.671671 4.326133 2.055118 5.905053 7.041777 7.377100 5.148025 6.564288 5.752719 4.641116 8.867225 8.230467 5.723299 1.099442 7.139560 3.632043 9.457934 9.162799 9.328953 7.989139 8.952258 8.810515 5.925365 6.120947 6.394375 1.810612 0.000000 4.059529 3.106752 4.525767 3.187566 2.130615 7.085295 7.793920 7.839072 5.430166 6.781472 6.672791 5.348358 9.261505 9.128164 4.429788 1.103270 7.113815 4.516214 9.864479 9.359484 9.850458 9.060905 9.747400 9.727816 4.599865 4.643322 5.290323 1.815662 1.810128 0.000000 C9H14NO4PS 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 0 249.13936099999984 AuxInfo=1/0/N:13,14,15,16,10,12,8,9,11,7,6,4,5,3,2,1/E:(3,4)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,11.1,15.4,16.1/rA:30S1P4OOOO1NC3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s3;s8s9;s6s7;s9s11;s8;s7;s4;s5;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7394835 0.2294232 0.2008049 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= 8778 NPrTT= 43154 LenC2= 7631 LenP2D= 23664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.58D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1444.81259301968 -1444.07009812808 0.742494891598 -1444.73358661116 -0.663488483085 -1442.47455255976 2.259034051403 -1445.18114901822 -2.706596458461 -1445.20989481921 -0.028745800989 -1445.27089829186 -0.061003472650 -1445.27256654511 -0.001668253248 -1445.27338130843 -0.000814763322 -1445.27350365620 -0.000122347766 -1445.27352645288 -0.000022796687 -1445.27353094496 -0.000004492078 -1445.27349702210 0.000033922864 -1445.27349717929 -0.000000157194 -1445.27349698328 0.000000196011 -1445.27349798686 -0.000001003575 -1445.27349808429 -0.000000097438 -1445.27349808836 -0.000000004069 -1445.27349808870 -0.000000000337 -1445.27349808877 -0.000000000068 -1445.27349808877 -0.000000000005 -1445.27349808878 -0.000000000005 -1445.27349809 22 1.439843221612e+03 -6.186456018725e+03 1.911967489140e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223079431. IVT= 147466 IEndB= 147466 NGot= 2818572288 MDV= 2599800318 LenX= 2599800318 LenY= 2599758261 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940979. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.00D-14 1.08D-09 XBig12= 3.62D+02 8.29D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.00D-14 1.08D-09 XBig12= 1.85D+02 2.20D+00. 90 vectors produced by pass 2 Test12= 1.00D-14 1.08D-09 XBig12= 1.43D+00 1.56D-01. 90 vectors produced by pass 3 Test12= 1.00D-14 1.08D-09 XBig12= 1.09D-03 3.41D-03. 67 vectors produced by pass 4 Test12= 1.00D-14 1.08D-09 XBig12= 2.42D-07 6.53D-05. 11 vectors produced by pass 5 Test12= 1.00D-14 1.08D-09 XBig12= 2.00D-11 3.36D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.08D-09 XBig12= 2.12D-15 7.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 441 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.903 -2.093 165.884 -2.765 3.567 121.923 319.274 -19.554 344.201 -10.700 24.461 277.372 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1419.600S Tue Sep 5 12:07:25 2017 -88.07449 -76.52540 -18.81930 -18.81114 -18.80990 -18.72138 -14.06105 -9.99619 -9.98962 -9.97535 -9.96102 -9.96013 -9.93200 -9.92011 -9.91367 -9.90651 -7.67509 -6.49417 -5.70159 -5.68766 -5.68749 -4.71060 -4.71020 -4.71007 -0.99854 -0.96004 -0.94661 -0.94062 -0.87890 -0.75730 -0.72038 -0.70469 -0.65523 -0.65068 -0.64897 -0.63972 -0.58027 -0.57361 -0.52325 -0.48618 -0.48183 -0.46771 -0.46191 -0.43307 -0.42760 -0.41502 -0.41112 -0.40448 -0.40110 -0.40088 -0.38417 -0.38322 -0.37316 -0.36947 -0.36857 -0.34592 -0.33960 -0.33298 -0.31504 -0.30992 -0.30020 -0.28424 -0.27176 -0.26790 -0.24384 -0.22543 -0.22424 -0.20039 -0.18723 -0.09164 -0.06631 -0.03075 -0.02849 -0.01814 0.01440 0.06214 0.06394 0.06941 0.08086 0.09108 0.10322 0.10793 0.11353 0.11692 0.12256 0.12857 0.13919 0.14074 0.15858 0.16031 0.16623 0.17352 0.17840 0.17990 0.18696 0.18814 0.19711 0.21621 0.22453 0.22871 0.23211 0.24292 0.25061 0.25980 0.26111 0.27650 0.28263 0.29383 0.29775 0.30316 0.31889 0.32864 0.33920 0.35138 0.35809 0.36565 0.36882 0.37948 0.38979 0.40640 0.40798 0.43007 0.44705 0.46023 0.47599 0.47956 0.49141 0.49955 0.51206 0.53430 0.55793 0.55973 0.57624 0.59439 0.60783 0.63410 0.64197 0.64994 0.66412 0.68161 0.72373 0.72572 0.75214 0.77558 0.79875 0.80822 0.82439 0.83114 0.85496 0.88039 0.88953 0.89605 0.91543 0.93748 0.95587 0.95970 0.96869 0.99175 0.99632 1.01918 1.02836 1.04784 1.05635 1.06490 1.07541 1.07791 1.10673 1.12242 1.14139 1.15120 1.19392 1.21219 1.28258 1.32228 1.35820 1.44469 1.49585 1.57448 1.71624 1.75848 4.55926 4.68762 4.70167 5.12195 5.13451 5.19019 6.22089 7.27502 22.28930 22.47711 22.48290 22.49187 22.52373 22.55288 22.62348 22.67317 22.73127 31.48909 41.41312 41.45939 41.54245 41.58722 166.58104 191.46252 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S P O O O O N C C C C C C C C C H H H H H H H H H H H H H H -0.212449 0.877834 -0.501387 -0.455633 -0.464135 -0.290694 -0.211723 0.394916 0.440528 -0.478146 0.159734 -0.408351 -0.751903 -0.630646 -0.477290 -0.474700 0.259423 0.283757 0.237982 0.243085 0.237248 0.294643 0.230105 0.229563 0.241227 0.246722 0.241536 0.243582 0.251438 0.243734 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 S P O O O O N C C C C C C C C C -0.212449 0.877834 -0.501387 -0.455633 -0.464135 -0.290694 -0.211723 0.394916 0.440528 -0.218724 0.159734 -0.124593 -0.033588 0.123665 0.252195 0.264053 0.00000 -1.80492988e-02 -1.76977124e+00 -1.26644652e-01 2.08902610e+02 -2.09288869e+00 1.65883850e+02 -2.76519264e+00 3.56693354e+00 1.21922960e+02 -12.6517 -9.3610 -0.0028 -0.0023 -0.0022 5.3602 12.6916 35.4874 37.7496 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9930 35.1431 37.3497 47.4766 80.5252 91.0875 96.8182 102.8703 112.9829 136.7873 149.2053 168.5528 189.1638 208.0177 219.3821 235.2740 255.5318 283.6883 313.5359 332.6230 371.9091 378.7309 403.0908 449.6545 478.5058 518.0540 543.1855 557.1462 611.9200 642.2829 682.7712 688.9409 699.5023 705.7711 759.6938 807.5963 853.7934 916.0874 958.1129 964.1837 980.9429 1021.4926 1045.1288 1111.9229 1113.2270 1113.7295 1116.6217 1131.6910 1133.2534 1151.9843 1169.0057 1215.4417 1237.3284 1352.2369 1401.2978 1407.9301 1422.7617 1424.7420 1440.5900 1456.5489 1457.8660 1459.7651 1461.6635 1468.8459 1469.6814 1480.3278 1500.1574 1558.0014 1581.1312 1647.2361 2983.8930 2984.7702 2987.9909 2992.1044 3059.0647 3083.1983 3090.1404 3094.4878 3110.9413 3111.4119 3133.0985 3137.8211 3193.7165 3201.1660 4.9326 6.4203 3.2263 3.3095 2.9778 1.3933 1.9595 1.2397 1.2194 3.1597 5.3335 3.6785 2.3121 5.4554 1.6967 4.0687 4.4691 6.9283 5.9145 2.9911 5.4616 3.7188 7.2735 10.0036 8.0017 5.7848 3.9236 6.2408 4.8122 4.1037 8.6184 9.8439 8.0788 4.0601 5.7068 1.3746 1.5798 2.9508 10.7596 5.6826 5.0077 1.6147 1.5250 1.4194 1.7909 1.3004 1.3176 1.3036 1.2998 3.1312 2.9783 2.5435 1.6087 2.6062 1.6465 1.3634 1.1235 1.1196 1.5843 1.0509 1.0529 1.1191 1.0457 1.0514 1.0511 1.2461 1.0463 8.7913 6.8246 7.8835 1.0386 1.0303 1.0301 1.0333 1.0975 1.1024 1.1046 1.1050 1.0992 1.0984 1.1033 1.1035 1.0925 1.0936 0.0002 0.0047 0.0027 0.0044 0.0114 0.0068 0.0108 0.0077 0.0092 0.0348 0.0700 0.0616 0.0487 0.1391 0.0481 0.1327 0.1719 0.3285 0.3426 0.1950 0.4451 0.3143 0.6963 1.1917 1.0795 0.9147 0.6821 1.1414 1.0616 0.9974 2.3671 2.7528 2.3290 1.1915 1.9405 0.5282 0.6785 1.4590 5.8194 3.1126 2.8391 0.9927 0.9815 1.0339 1.3076 0.9504 0.9679 0.9836 0.9835 2.4482 2.3980 2.2139 1.4511 2.8078 1.9049 1.5923 1.3399 1.3390 1.9372 1.3136 1.3185 1.4051 1.3163 1.3366 1.3376 1.6088 1.3874 12.5730 10.0523 12.6033 5.4484 5.4079 5.4187 5.4505 6.0508 6.1744 6.2145 6.2345 6.2677 6.2652 6.3813 6.4015 6.5652 6.6027 2.4730 1.4401 4.7745 4.3474 2.7729 0.0560 1.2276 0.6135 0.3671 2.9742 1.4937 5.2428 3.1998 5.2321 2.1787 12.4725 0.4473 11.4031 11.5537 0.5013 7.2905 15.6829 8.0172 4.6140 7.1510 6.2284 14.3524 45.8743 0.0603 11.6430 179.1424 61.9934 123.1889 12.0175 109.8565 16.4043 50.3469 10.3555 232.8750 303.7791 8.3410 54.9095 8.2615 30.5658 94.7368 8.6214 0.9384 2.1179 0.2580 53.2071 4.7800 13.2703 42.3182 78.2555 44.8618 37.8792 4.3657 7.1695 51.9275 11.8160 9.5172 52.9788 8.3552 20.1816 13.5889 9.1313 31.2805 8.2665 285.9501 503.4403 12.7205 48.0421 42.8291 59.9684 11.6598 24.3429 22.5563 22.0121 9.0404 7.1452 13.7914 9.3647 1.2832 1.0561 16 15 8 8 8 8 7 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