Gaussian 09 GINC-KIMIK2021 CBGUSER 000081568 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.14859999999993 0 1 AuxInfo=1/0/N:15,13,14,9,12,10,11,6,7,8,3,4,5,16,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28OO1C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;s3;s4;s3;s3;;s4;s6s8;s7s8;s5;s9;s12s13;s8;s1s2s5;s6;s7;s9;s10;s11;s12;s13;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12639.inp" -scrdir="/scratch/" chk=000081568.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000081568 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 12 12 13 13 14 15 15 15 16 28 16 4 6 7 5 9 12 16 10 17 11 18 10 11 15 13 19 20 21 14 22 14 23 24 25 26 27 1.3598 0.981 1.2331 1.4467 1.3948 1.3949 1.3965 1.3965 1.3948 1.4584 1.395 1.0875 1.395 1.0876 1.3948 1.3949 1.4913 1.3949 1.0877 1.0867 1.0867 1.3949 1.0869 1.3949 1.0861 1.0861 1.0953 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 4 4 6 3 3 5 4 4 12 3 3 10 3 3 11 10 10 11 4 4 13 6 6 8 7 7 8 5 5 14 9 9 14 12 12 13 8 8 8 25 25 26 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 28 6 7 7 5 9 9 12 16 16 10 17 17 11 18 18 11 15 15 13 19 19 8 20 20 8 21 21 14 22 22 14 23 23 13 24 24 25 26 27 26 27 27 2 5 5 111.8536 120.0056 120.0032 119.9911 121.3407 118.8975 119.7618 120.1173 121.6566 118.2261 120.0074 120.9318 119.0608 120.0055 120.9412 119.0532 120.0018 119.997 120.0012 120.1248 120.958 118.9172 119.997 119.3132 120.6896 119.9971 119.3125 120.6903 120.0018 121.914 118.0783 119.9904 120.0136 119.996 120.0039 120.027 119.9688 111.1521 111.1466 110.0638 106.9874 108.6898 108.7001 122.415 112.317 125.268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 28 28 6 6 7 7 4 4 7 7 4 4 6 6 3 3 9 9 3 3 5 5 4 4 16 16 4 4 12 12 3 3 17 17 3 3 18 18 11 11 15 15 10 10 15 15 10 10 10 11 11 11 4 4 19 19 5 5 22 22 9 9 23 23 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 16 16 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 9 9 9 9 12 12 12 12 16 16 16 16 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 2 5 5 9 5 9 10 17 10 17 11 18 11 18 12 16 12 16 13 19 13 19 14 22 14 22 1 2 1 2 8 20 8 20 8 21 8 21 6 20 6 20 7 21 7 21 25 26 27 25 26 27 14 23 14 23 13 24 13 24 12 24 12 24 -0.0379 -179.9725 -89.9826 90.0043 90.0121 -90.001 179.9943 0.0698 -0.0004 -179.9249 -179.9942 -0.0356 0.0005 179.9591 179.9947 -0.0144 0.008 179.9989 -179.9809 0.0208 0.0062 -179.9921 -0.0111 179.0897 179.9976 -0.9015 149.942 -29.9904 -30.0669 150.0007 0.0093 -179.8657 179.9352 0.0602 -0.0096 179.8798 -179.9689 -0.0796 -0.0183 179.8549 -179.9889 -0.1157 0.0185 -179.8693 179.989 0.1012 -149.5789 -30.5306 89.9499 30.4506 149.4988 -90.0206 -0.0172 -179.9488 179.9812 0.0495 0.0001 179.8047 -179.1348 0.6697 0.014 -179.7907 179.9457 0.141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 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= 7260 NPrTT= 37500 LenC2= 6689 LenP2D= 22685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.58D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00629 0.00857 0.01636 0.01941 0.01947 0.02047 0.02104 0.02128 0.02132 0.02153 0.02154 0.02156 0.02157 0.02159 0.02162 0.02169 0.02182 0.02215 0.02228 0.02266 0.02533 0.06443 0.07151 0.07298 0.14356 0.15215 0.15713 0.15995 0.15998 0.16000 0.16001 0.16013 0.16013 0.16030 0.16039 0.16260 0.19570 0.21988 0.22049 0.22692 0.22844 0.24164 0.24194 0.24634 0.24896 0.25318 0.29632 0.33328 0.34197 0.34230 0.34338 0.34773 0.35089 0.35137 0.35179 0.35196 0.35239 0.35265 0.35403 0.35540 0.37264 0.39082 0.41334 0.42206 0.42866 0.42994 0.44512 0.46142 0.46287 0.46417 0.46524 0.46921 0.47221 0.49329 0.51146 0.52126 0.86742 RFO step: Lambda=-2.00584697D-08. 1 2 0.00076072 0.00000045 0.00000046 0.00000024 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.67241 1.88057 2.36706 2.82328 2.68238 2.68150 2.70860 2.68615 2.68742 2.82167 2.66112 2.07114 2.66620 2.07201 2.68275 2.67933 2.86977 2.66495 2.06980 2.07284 2.07290 2.66050 2.06567 2.67162 2.07055 2.06918 2.08683 2.08713 2.09303 1.88287 2.11801 2.10222 2.06069 2.16942 2.05827 2.05382 2.09589 2.12694 2.05580 2.10936 2.08655 2.08710 2.11009 2.08430 2.08839 2.05617 2.11212 2.11473 2.12744 2.06546 2.08961 2.11594 2.08400 2.08323 2.11395 2.08498 2.08425 2.11241 2.06668 2.10385 2.09335 2.09073 2.09890 2.08246 2.09672 2.10397 1.94769 1.94661 1.93572 1.88671 1.87242 1.87120 2.10267 1.95012 2.22946 -0.02183 3.07707 -0.87724 2.20069 2.33798 -0.86727 -3.08046 0.04107 -0.01081 3.11072 3.08879 -0.08358 0.01845 3.12927 3.03325 -0.21302 -0.04483 2.99209 -3.06398 0.03805 0.01824 3.12026 0.03642 -3.12868 -3.00469 0.11339 2.79652 -0.39161 -0.44745 2.64761 -0.00485 3.13368 -3.12637 0.01215 -0.01066 3.12623 -3.12140 0.01548 0.01279 -3.12574 -3.10933 0.03533 -0.00510 3.14119 3.11698 -0.01991 -2.67530 -0.56305 1.52128 0.48642 2.59867 -1.60018 0.01790 3.13807 -3.08359 0.03657 0.00034 3.13323 -3.11724 0.01565 -0.02731 3.12302 3.13581 0.00295 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -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 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 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 0.00000 0.00001 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 0.00000 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 -0.00001 -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 -0.00004 -0.00001 -0.00001 -0.00005 0.00000 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00003 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00003 0.00004 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00004 0.00004 -0.00014 -0.00015 0.00036 0.00022 0.00023 0.00009 -0.00022 -0.00022 -0.00010 -0.00010 0.00021 0.00018 0.00009 0.00006 -0.00008 -0.00013 0.00005 0.00001 0.00001 0.00001 -0.00012 -0.00012 0.00007 0.00000 0.00011 0.00005 -0.00128 -0.00130 -0.00133 -0.00135 0.00004 0.00002 0.00004 0.00002 -0.00002 0.00000 0.00001 0.00003 0.00003 0.00005 0.00000 0.00002 -0.00004 -0.00007 -0.00001 -0.00004 -0.00041 -0.00040 -0.00041 -0.00044 -0.00043 -0.00044 0.00006 0.00001 0.00006 0.00001 -0.00012 -0.00016 -0.00005 -0.00009 0.00006 0.00010 0.00011 0.00014 0.00010 0.00002 -0.00001 0.00003 0.00003 -0.00001 0.00000 0.00005 0.00002 0.00000 -0.00002 0.00000 0.00005 -0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00005 0.00007 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00004 -0.00003 0.00019 -0.00011 0.00011 0.00001 -0.00011 0.00010 -0.00003 -0.00003 0.00006 -0.00011 -0.00002 0.00033 0.00030 0.00011 0.00009 -0.00020 -0.00024 0.00000 -0.00003 -0.00016 0.00002 -0.00014 0.00004 -0.00034 -0.00032 -0.00036 -0.00034 -0.00004 -0.00008 0.00008 0.00005 0.00007 0.00006 -0.00002 -0.00004 0.00000 0.00004 0.00001 0.00004 -0.00002 0.00000 -0.00002 -0.00001 -0.00137 -0.00135 -0.00138 -0.00136 -0.00134 -0.00138 -0.00006 -0.00006 -0.00002 -0.00003 0.00010 0.00003 -0.00009 -0.00016 0.00001 0.00009 0.00001 0.00009 0.00006 0.00001 -0.00002 -0.00001 0.00003 -0.00005 -0.00004 0.00003 0.00001 -0.00001 -0.00004 0.00000 0.00004 -0.00001 0.00004 -0.00005 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00002 -0.00004 0.00005 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00003 -0.00007 0.00010 -0.00001 -0.00001 0.00001 0.00003 0.00002 -0.00005 0.00002 -0.00004 0.00002 -0.00001 -0.00006 0.00007 0.00001 -0.00005 0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00003 -0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00012 -0.00011 0.00033 0.00041 0.00012 0.00020 -0.00021 -0.00033 0.00000 -0.00013 0.00018 0.00025 -0.00002 0.00004 0.00025 0.00018 0.00016 0.00009 -0.00019 -0.00023 -0.00012 -0.00015 -0.00010 0.00002 -0.00003 0.00009 -0.00162 -0.00162 -0.00168 -0.00168 -0.00001 -0.00006 0.00012 0.00007 0.00005 0.00006 -0.00001 0.00000 0.00004 0.00009 0.00001 0.00006 -0.00006 -0.00007 -0.00003 -0.00004 -0.00178 -0.00175 -0.00179 -0.00180 -0.00177 -0.00182 0.00000 -0.00005 0.00004 -0.00002 -0.00002 -0.00013 -0.00014 -0.00025 0.00007 0.00018 0.00012 0.00024 2.67247 1.88058 2.36704 2.82326 2.68241 2.68146 2.70856 2.68619 2.68743 2.82166 2.66108 2.07114 2.66624 2.07200 2.68279 2.67928 2.86977 2.66493 2.06979 2.07285 2.07290 2.66048 2.06567 2.67161 2.07055 2.06918 2.08681 2.08713 2.09302 1.88288 2.11797 2.10225 2.06071 2.16938 2.05832 2.05382 2.09591 2.12693 2.05579 2.10933 2.08655 2.08713 2.11008 2.08431 2.08839 2.05614 2.11204 2.11483 2.12743 2.06545 2.08963 2.11597 2.08403 2.08318 2.11397 2.08494 2.08427 2.11240 2.06662 2.10393 2.09336 2.09069 2.09894 2.08247 2.09668 2.10401 1.94770 1.94658 1.93571 1.88674 1.87244 1.87118 2.10267 1.95010 2.22949 -0.02194 3.07695 -0.87691 2.20110 2.33810 -0.86707 -3.08067 0.04073 -0.01081 3.11060 3.08897 -0.08333 0.01843 3.12931 3.03350 -0.21284 -0.04466 2.99218 -3.06417 0.03783 0.01812 3.12011 0.03633 -3.12866 -3.00472 0.11348 2.79490 -0.39322 -0.44913 2.64593 -0.00486 3.13362 -3.12626 0.01222 -0.01061 3.12629 -3.12142 0.01548 0.01283 -3.12565 -3.10931 0.03539 -0.00516 3.14112 3.11695 -0.01995 -2.67708 -0.56480 1.51949 0.48462 2.59690 -1.60199 0.01791 3.13802 -3.08355 0.03656 0.00032 3.13310 -3.11738 0.01540 -0.02725 3.12320 3.13593 0.00319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.002872 0.000761 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.349799e-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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 12 12 13 13 14 15 15 15 16 28 16 4 6 7 5 9 12 16 10 17 11 18 10 11 15 13 19 20 21 14 22 14 23 24 25 26 27 1.4142 0.9952 1.2526 1.494 1.4195 1.419 1.4333 1.4215 1.4221 1.4932 1.4082 1.096 1.4109 1.0965 1.4196 1.4178 1.5186 1.4102 1.0953 1.0969 1.0969 1.4079 1.0931 1.4138 1.0957 1.095 1.1043 1.1045 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 4 4 6 3 3 5 4 4 12 3 3 10 3 3 11 10 10 11 4 4 13 6 6 8 7 7 8 5 5 14 9 9 14 12 12 13 8 8 8 25 25 26 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 28 6 7 7 5 9 9 12 16 16 10 17 17 11 18 18 11 15 15 13 19 19 8 20 20 8 21 21 14 22 22 14 23 23 13 24 24 25 26 27 26 27 27 2 5 5 107.8803 121.3529 120.4484 118.069 124.2986 117.9302 117.6754 120.0857 121.8648 117.7887 120.8574 119.5504 119.5823 120.8991 119.4214 119.6561 117.8098 121.0154 121.1651 121.8932 118.3421 119.7261 121.2347 119.4046 119.3604 121.1203 119.4606 119.4185 121.0322 118.412 120.542 119.94 119.7902 120.2583 119.3161 120.1335 120.5485 111.5945 111.5325 110.9083 108.1005 107.282 107.2117 120.4743 111.7339 127.7389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 28 28 6 6 7 7 4 4 7 7 4 4 6 6 3 3 9 9 3 3 5 5 4 4 16 16 4 4 12 12 3 3 17 17 3 3 18 18 11 11 15 15 10 10 15 15 10 10 10 11 11 11 4 4 19 19 5 5 22 22 9 9 23 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 16 16 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 9 9 9 9 12 12 12 12 16 16 16 16 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 2 5 5 9 5 9 10 17 10 17 11 18 11 18 12 16 12 16 13 19 13 19 14 22 14 22 1 2 1 2 8 20 8 20 8 21 8 21 6 20 6 20 7 21 7 21 25 26 27 25 26 27 14 23 14 23 13 24 13 24 12 24 12 -1.2507 176.303 -50.2622 126.0901 133.9566 -49.691 -176.4976 2.353 -0.6192 178.2314 176.9745 -4.7889 1.0573 179.2939 173.7925 -12.2051 -2.5684 171.434 -175.5529 2.1802 1.0448 178.7778 2.0869 -179.2603 -172.1562 6.4966 160.2288 -22.4374 -25.6368 151.697 -0.2778 179.5465 -179.1281 0.6963 -0.6106 179.1198 -178.8432 0.8872 0.7329 -179.0915 -178.1512 2.0244 -0.2925 179.977 178.5898 -1.1406 -153.2836 -32.2606 87.163 27.8699 148.8929 -91.6835 1.0257 179.798 -176.6767 2.0956 0.0194 179.5208 -178.6048 0.8966 -1.565 178.9357 179.6685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:15,13,14,9,12,10,11,6,7,8,3,4,5,16,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28OO1C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;s3;s4;s3;s3;;s4;s6s8;s7s8;s5;s9;s12s13;s8;s1s2s5;s6;s7;s9;s10;s11;s12;s13;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273112 0.000000 4.162010 2.806934 0.000000 3.593844 2.963637 1.446669 0.000000 2.341388 2.392557 2.478879 1.396542 0.000000 4.569226 3.407740 1.394847 2.461031 3.334838 0.000000 4.891316 3.030157 1.394879 2.461029 3.335052 2.415866 0.000000 6.135111 4.237241 2.789879 4.236548 5.104238 2.415979 2.416018 0.000000 4.713174 4.336886 2.448581 1.396480 2.415919 3.301673 3.301640 5.061283 0.000000 5.571008 4.080471 2.416126 3.739627 4.590808 1.394951 2.789732 1.394823 4.551067 0.000000 5.838090 3.770837 2.416131 3.739616 4.590955 2.789708 1.394950 1.394869 4.551036 2.415966 0.000000 2.712414 3.560378 3.752299 2.418793 1.394791 4.582708 4.582908 6.462892 2.789621 5.903054 5.903201 0.000000 4.908161 5.075668 3.732503 2.418925 2.789802 4.558692 4.558870 6.429156 1.394900 5.872273 5.872405 2.416015 0.000000 4.081752 4.763918 4.239454 2.793002 2.415926 5.082452 5.082643 7.029168 2.415890 6.445921 6.446065 1.394855 1.394864 0.000000 7.408234 5.451833 4.281177 5.727846 6.563437 3.781720 3.781789 1.491298 6.518449 2.499882 2.499973 7.934332 7.897286 8.520424 0.000000 1.359759 1.233088 2.914427 2.493046 1.458439 3.542061 3.542284 4.970652 3.764671 4.544541 4.544705 2.448808 4.247782 3.735584 6.305304 0.000000 4.476541 3.856276 2.165120 2.696355 3.400580 1.087520 3.407648 3.395115 3.377078 2.145309 3.877122 4.468842 4.450970 4.908562 4.644008 3.699393 0.000000 5.048727 3.245101 2.165297 2.696526 3.401312 3.407758 1.087577 3.395158 3.376979 3.877201 2.145274 4.469513 4.451298 4.909070 4.644065 3.700279 4.317160 0.000000 5.684819 5.055617 2.675983 2.166993 3.408762 3.362346 3.362056 4.871786 1.087668 4.426386 4.426159 3.877151 2.143834 3.394196 6.243355 4.655837 3.519800 3.519100 0.000000 6.157264 4.870820 3.396194 4.606572 5.392411 2.147339 3.876358 2.161859 5.354581 1.086685 3.405339 6.658247 6.627677 7.194170 2.718584 5.286298 2.455226 4.963861 5.193844 0.000000 6.584195 4.403249 3.396263 4.606615 5.392741 3.876399 2.147384 2.161962 5.354535 3.405397 1.086749 6.658575 6.627895 7.194451 2.718753 5.286713 4.963846 2.455146 5.193454 4.311145 0.000000 2.443476 3.839385 4.649412 3.415958 2.174771 5.422372 5.416109 7.254060 3.876008 6.701070 6.695996 1.086896 3.387594 2.134038 8.693529 2.683782 5.269626 5.258472 4.963332 7.419295 7.411232 0.000000 5.961968 6.145961 4.601493 3.402951 3.875936 5.362433 5.362190 7.175975 2.154322 6.626991 6.626790 3.400240 1.086133 2.154102 8.607460 5.333865 5.218854 5.218321 2.464154 7.343158 7.342813 4.279167 0.000000 4.726288 5.684834 5.325542 3.879117 3.400348 6.143465 6.142387 8.115198 3.399966 7.515995 7.515109 2.154411 2.153800 1.086118 9.606433 4.602154 5.904536 5.902681 4.287830 8.237580 8.236186 2.450032 2.480412 0.000000 8.119152 6.047458 4.786795 6.207834 7.114556 4.523551 4.025848 2.145372 6.891129 3.362672 2.655611 8.459548 8.272681 8.970729 1.095345 6.936575 5.460898 4.713441 6.524653 3.701302 2.471061 9.250616 8.921075 10.049310 0.000000 7.981624 6.192661 4.786668 6.207700 7.114558 4.025869 4.523333 2.145303 6.890780 2.655737 3.362438 8.459498 8.272275 8.970494 1.095345 6.936820 4.713665 5.460546 6.524215 2.471469 3.700985 9.253428 8.920727 10.049627 1.760858 0.000000 7.341068 5.369140 4.768655 6.189141 6.831422 4.264722 4.265153 2.131154 7.141983 3.014759 3.015357 8.225019 8.484862 8.961748 1.094498 6.338567 5.083900 5.084611 7.001534 3.134477 3.135592 8.879717 9.277073 10.043027 1.779336 1.779451 0.000000 0.981009 2.389483 4.717349 4.376495 3.209196 5.018691 5.311980 6.328518 5.584889 5.838248 6.092210 3.672287 5.863356 5.052241 7.479610 1.950487 4.983058 5.500098 6.514509 6.362636 6.774393 3.324278 6.925629 5.676655 8.217106 8.082169 7.268028 0.000000 1.0196398 0.3610510 0.2982110 -9.91275 -9.91175 -9.90897 -9.90798 -9.89913 -9.89838 -9.89194 -9.89049 -9.88874 -9.88761 -9.87869 -1.03061 -0.94078 -0.80844 -0.77822 -0.72338 -0.71078 -0.67767 -0.67065 -0.62505 -0.60395 -0.56313 -0.54537 -0.54451 -0.51387 -0.48849 -0.45391 -0.42900 -0.42262 -0.41560 -0.40761 -0.40032 -0.39679 -0.38760 -0.37202 -0.36816 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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 -18.80806 -18.75442 -10.02965 -9.92174 -9.91984 -9.91275 -9.91175 -9.90897 -9.90798 -9.89913 -9.89838 -9.89194 -9.89049 -9.88874 -9.88761 -9.87869 -1.03061 -0.94078 -0.80844 -0.77822 -0.72338 -0.71078 -0.67767 -0.67065 -0.62505 -0.60395 -0.56313 -0.54537 -0.54451 -0.51387 -0.48849 -0.45391 -0.42900 -0.42262 -0.41560 -0.40761 -0.40032 -0.39679 -0.38760 -0.37202 -0.36816 -0.36672 -0.34127 -0.34043 -0.32620 -0.32292 -0.31870 -0.30485 -0.29277 -0.28732 -0.27478 -0.24405 -0.23322 -0.22774 -0.21671 -0.19922 -0.07730 -0.04346 -0.02370 -0.02010 0.00348 0.04485 0.09597 0.09973 0.10550 0.10776 0.11737 0.13000 0.13858 0.14734 0.15679 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-0.01692 -0.17009 0.05237 0.39231 0.03284 0.07379 -1.11461 0.78393 -1.01343 0.06154 -0.11677 -0.05342 -0.35227 -0.57126 0.43027 0.26288 0.43582 0.84291 -0.14531 0.62171 0.02273 -0.18224 -0.02623 0.09684 0.85388 0.35926 -0.06968 -0.09846 0.10206 0.19613 0.05019 -0.06876 0.05532 0.00901 0.02092 -0.09093 -0.19963 -0.32564 -0.02695 0.00139 0.05923 0.06909 -0.02353 0.00325 -0.03564 0.00679 -0.02951 -0.02686 0.00061 0.01427 0.02320 -0.00569 -0.01286 -0.00784 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13228 0.85945 0.94951 0.87204 1.21851 1.02087 1.24104 0.43289 0.21683 0.47250 1.13250 0.85917 0.97337 0.86002 1.06140 1.28887 1.04077 0.24142 0.42005 0.34610 1.17425 0.81380 0.75341 0.41787 0.91461 0.80206 0.93409 -0.15367 0.20499 -0.18100 1.17429 0.81366 0.75854 0.41859 0.94164 0.93140 0.76018 -0.16073 -0.07320 0.21454 1.17424 0.81379 0.75401 0.42053 0.93738 0.90285 0.81762 -0.12643 -0.01722 0.22759 1.17435 0.81396 0.75192 0.52963 0.92957 0.77151 0.93275 0.08094 0.24375 0.16443 1.17437 0.81394 0.75524 0.52585 0.92937 0.76230 0.93539 0.06898 0.22707 0.16362 1.17437 0.81401 0.75981 0.35423 0.91131 0.76256 0.92893 -0.13561 0.20111 -0.23387 1.17436 0.81396 0.75465 0.52594 0.93346 0.93666 0.76361 0.09330 0.14983 0.24101 1.17435 0.81402 0.75143 0.53078 0.92735 0.77448 0.93428 0.10510 0.24379 0.14361 1.17435 0.81402 0.75211 0.53198 0.92874 0.77371 0.93368 0.11184 0.24107 0.13913 1.17436 0.81394 0.75528 0.54693 0.93320 0.95274 0.74096 0.09608 0.09992 0.22462 1.17440 0.81409 0.75888 0.51165 0.93090 0.94707 0.74058 -0.01048 0.12734 0.23456 1.17437 0.81411 0.75461 0.52437 0.94729 0.92167 0.76058 0.13881 -0.04130 0.24215 1.17415 0.81429 0.72575 0.71552 0.88638 0.93118 0.93744 0.14974 0.23574 0.24708 1.17451 0.81373 0.80515 0.21956 0.82776 0.90480 0.75833 0.12346 0.15530 0.14706 0.52022 0.23634 0.52020 0.23942 0.51782 0.21994 0.52122 0.24410 0.52107 0.24357 0.51627 0.21568 0.52018 0.24197 0.52000 0.24220 0.51435 0.26315 0.51439 0.26388 0.51195 0.24975 0.47729 0.13880 -1.0211 0.4628 0.5267 1.2386 -80.2410 -84.2967 -90.8629 0.4478 1.4716 -2.3630 4.8925 0.8368 -5.7293 0.4478 1.4716 -2.3630 -19.2648 -32.1282 -1.5784 -39.9177 4.2331 -6.1483 12.8027 -1.3467 8.5310 -3.6836 -3337.9605 -804.7491 -348.7123 -47.7287 11.4579 45.1640 -30.4516 0.3101 1.7226 -749.1057 -666.9855 -257.2757 9.9796 -1.3456 13.3386 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 0 200.14859999999993 AuxInfo=1/0/N:15,13,14,9,12,10,11,6,7,8,3,4,5,16,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28OO1C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;s3;s4;s3;s3;;s4;s6s8;s7s8;s5;s9;s12s13;s8;s1s2s5;s6;s7;s9;s10;s11;s12;s13;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316379 0.000000 4.396099 3.013121 0.000000 3.729560 3.055049 1.494013 0.000000 2.406923 2.467398 2.588417 1.433328 0.000000 4.381764 3.059272 1.419456 2.540424 3.206162 0.000000 5.607992 3.906818 1.418990 2.528689 3.746268 2.433903 0.000000 6.565390 4.685444 2.872408 4.365156 5.333575 2.464091 2.463467 0.000000 4.839543 4.431100 2.498406 1.421451 2.442856 3.638775 3.061711 5.154068 0.000000 5.556190 3.959824 2.459342 3.832635 4.575756 1.408204 2.809776 1.419648 4.814808 0.000000 6.563825 4.641453 2.461781 3.827847 4.969704 2.811831 1.410894 1.417839 4.400814 2.429773 0.000000 2.740445 3.647133 3.871180 2.473967 1.422123 4.534239 4.941221 6.692582 2.807137 5.930121 6.248177 0.000000 5.015875 5.174309 3.813551 2.475369 2.833259 4.855400 4.439620 6.548329 1.410229 6.119217 5.800241 2.435148 0.000000 4.143909 4.863052 4.356275 2.866975 2.463505 5.221361 5.229268 7.217542 2.444910 6.594199 6.603907 1.407874 1.413763 0.000000 7.882655 5.933926 4.390700 5.883735 6.822237 3.856822 3.858457 1.518619 6.637949 2.557997 2.558323 8.195312 8.039317 8.735000 0.000000 1.414178 1.252593 3.075195 2.558058 1.493165 3.253938 4.216332 5.315167 3.828151 4.450699 5.193498 2.496387 4.318140 3.800815 6.684858 0.000000 3.785532 3.005932 2.179589 2.756635 3.007393 1.096001 3.430435 3.450671 3.895250 2.169820 3.907642 4.214316 4.898127 5.027211 4.726942 2.935714 0.000000 5.997197 4.397843 2.178148 2.736620 3.957907 3.430216 1.096460 3.451013 2.890396 3.906116 2.173413 4.957347 4.145808 5.043732 4.730468 4.611553 4.341131 0.000000 5.821196 5.143059 2.665442 2.167583 3.432855 3.818129 2.802358 4.869736 1.095292 4.763736 4.004161 3.901847 2.172605 3.435415 6.269406 4.715720 4.277474 2.537226 0.000000 5.906438 4.487784 3.446917 4.706884 5.277947 2.168639 3.906580 2.178438 5.724596 1.096898 3.426806 6.599590 6.966656 7.344789 2.761934 4.985922 2.487847 5.002965 5.717181 0.000000 7.523899 5.524841 3.449317 4.699092 5.876739 3.908710 2.171688 2.177472 5.096907 3.427565 1.096931 7.101953 6.462709 7.359996 2.764106 6.130409 5.004551 2.492957 4.564618 4.338857 0.000000 2.342020 3.864420 4.748717 3.453508 2.167170 5.248657 5.865678 7.480329 3.900060 6.627751 7.126579 1.093103 3.431952 2.177402 8.954106 2.665807 4.788278 5.919414 4.994799 7.199542 8.001888 0.000000 6.081767 6.248984 4.670956 3.460658 3.928884 5.741304 5.109854 7.255472 2.173622 6.931386 6.424716 3.431663 1.095686 2.181828 8.704725 5.412864 5.834865 4.688053 2.497942 7.794267 6.979274 4.344586 0.000000 4.766453 5.783030 5.450589 3.961905 3.453908 6.286590 6.301347 8.309298 3.440622 7.667493 7.683121 2.174591 2.184328 1.094965 9.826060 4.667259 6.026227 6.055963 4.344171 8.389139 8.414387 2.513095 2.522417 0.000000 8.720783 6.736641 4.913923 6.375770 7.449448 4.620165 4.112457 2.181763 6.946022 3.438553 2.718980 8.781645 8.354697 9.186243 1.104303 7.456684 5.566794 4.809566 6.424211 3.766379 2.509505 9.611275 8.913836 10.268327 0.000000 8.208787 6.435950 4.911802 6.375915 7.267627 4.120562 4.608858 2.181112 7.133429 2.733749 3.424228 8.621108 8.508755 9.176319 1.104463 7.112792 4.817455 5.555778 6.775746 2.534923 3.747612 9.352777 9.171905 10.254256 1.788067 0.000000 7.966633 5.893516 4.880888 6.357702 7.152086 4.334505 4.361459 2.175653 7.246421 3.069897 3.102592 8.561145 8.633433 9.222968 1.107583 6.806274 5.159097 5.192366 6.979320 3.170669 3.223815 9.238840 9.365780 10.317425 1.781274 1.780597 0.000000 0.995153 2.358799 4.931312 4.485797 3.256909 4.767323 6.072175 6.782850 5.691956 5.777632 6.889636 3.704320 5.957879 5.111591 7.991666 1.963264 4.188929 6.518730 6.630396 6.023569 7.831241 3.252828 7.032711 5.720092 8.885698 8.308231 7.946059 0.000000 0.9643561 0.3438623 0.2718385 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= 180 180 180 181 181 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 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= 7260 NPrTT= 37500 LenC2= 6647 LenP2D= 22361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.85D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -689.928947256846 -690.029573495211 -0.100626238365 -690.084020788131 -0.054447292920 -689.588385753993 0.495635034139 -690.194994598279 -0.606608844286 -690.236035170514 -0.041040572235 -690.237879910738 -0.001844740224 -690.237913675902 -0.000033765164 -690.237946880980 -0.000033205078 -690.237948760988 -0.000001880008 -690.237986843040 -0.000038082052 -690.237987066402 -0.000000223362 -690.237987114076 -0.000000047674 -690.237987346583 -0.000000232507 -690.237987378862 -0.000000032279 -690.237987379747 -0.000000000886 -690.237987379827 -0.000000000079 -690.237987379847 -0.000000000020 -690.237987379843 0.000000000004 -690.237987380 19 6.878938776818e+02 -3.643361631380e+03 1.248230821854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.01733256e-01 1.82073954e-01 2.07215246e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.027079399 -0.012586336 0.015893828 0.028284740 -0.015769419 -0.012826315 0.010145999 -0.000605743 0.000435716 -0.003479884 0.007957378 -0.002947875 -0.012939528 -0.004191255 0.002665933 0.001512930 -0.000335302 0.010845150 0.004299057 0.002267629 -0.011063374 0.014219848 0.000304001 0.001015018 -0.002579026 0.010284940 0.000405710 -0.002778663 -0.000079624 0.007544379 -0.005038380 0.001678877 -0.008119408 -0.018936357 0.001648017 -0.000129828 -0.004531055 0.010674988 0.000595215 -0.011477720 0.000149551 -0.001025646 0.008694352 0.002496451 0.000251984 0.005521724 0.010778342 -0.003472346 -0.005348810 0.000510581 0.003755423 -0.005059970 -0.000208761 -0.003232581 0.005951147 0.001277157 0.000280743 0.004934499 -0.000229933 0.004878777 0.004890700 -0.000179442 -0.004643588 0.001096600 -0.006540442 0.001227894 -0.002489711 0.006228687 0.000243969 -0.006389650 0.000535730 -0.000299443 0.003762310 0.000187348 -0.005380078 0.003626150 -0.000125090 0.005521621 0.005589713 -0.006808999 -0.000196888 0.005598386 -0.009319329 -0.002223990 0.028284740 0.007697256 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -690.254747917214 -690.254961850591 -0.000213933377 -690.254962502153 -0.000000651562 -690.254963246246 -0.000000744093 -690.254974454714 -0.000011208467 -690.254974473460 -0.000000018746 -690.254974562457 -0.000000088997 -690.254974623636 -0.000000061179 -690.254974630608 -0.000000006972 -690.254974630844 -0.000000000236 -690.254974630870 -0.000000000027 -690.254974630886 -0.000000000015 -690.254974631 12 6.867738473880e+02 -3.594010926270e+03 1.224119114773e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 -18.805733 -18.761831 -10.035715 -9.933466 -9.933141 -9.920931 -9.918684 -9.916620 -9.915058 -9.913876 -9.913207 -9.902465 -9.902188 -9.899765 -9.898987 -9.890300 -1.011221 -0.930186 -0.798230 -0.773279 -0.717785 -0.704603 -0.676258 -0.670294 -0.622039 -0.598429 -0.562309 -0.545267 -0.535421 -0.512689 -0.481211 -0.453517 -0.428001 -0.423059 -0.408750 -0.404738 -0.401464 -0.391638 -0.385864 -0.370823 -0.369485 -0.367444 -0.344309 -0.342466 -0.330522 -0.326442 -0.319377 -0.307312 -0.297176 -0.292797 -0.271788 -0.247019 -0.240075 -0.228010 -0.220508 -0.201499 -0.089305 -0.055088 -0.033162 -0.020481 -0.004499 0.042457 0.085981 0.091185 0.094711 0.106245 0.110641 0.127577 0.130536 0.138348 0.141100 0.152723 0.156816 0.161257 0.168533 0.174718 0.179695 0.191878 0.199818 0.205768 0.213234 0.217367 0.229401 0.251992 0.259663 0.261150 0.262057 0.271581 0.279419 0.291060 0.299378 0.313357 0.326558 0.333878 0.335460 0.341841 0.347382 0.352173 0.362496 0.365796 0.369895 0.373743 0.384206 0.388103 0.400509 0.406646 0.407400 0.416396 0.420436 0.431591 0.438198 0.440649 0.453319 0.458352 0.466597 0.484829 0.491108 0.504847 0.514324 0.514718 0.535798 0.549793 0.572009 0.604695 0.613199 0.618680 0.626981 0.633670 0.641361 0.658447 0.671323 0.689333 0.728835 0.738281 0.752738 0.772368 0.800808 0.823543 0.832764 0.845096 0.875974 0.897733 0.916776 0.925736 0.951643 0.960758 0.983747 1.000842 1.010780 1.016213 1.030447 1.050630 1.077660 1.090683 1.105174 1.141220 1.163933 1.187818 1.190508 1.212824 1.255551 1.286192 1.302754 1.384413 1.460921 1.488356 1.601717 1.730464 22.261920 22.430809 22.490758 22.555653 22.567258 22.581169 22.594393 22.642873 22.662003 22.676260 22.704845 22.719081 22.774189 22.793477 41.460756 41.554212 29.116293 29.116759 15.956298 15.953694 15.953813 15.955607 15.954185 15.955606 15.954111 15.953985 15.956605 15.954375 15.954264 15.954880 15.954835 15.956125 2.501033 2.854467 1.501967 1.491253 1.559429 1.633766 1.573037 1.603346 1.567976 1.695631 1.457964 1.539177 1.580719 1.496925 1.234211 1.440042 1.386977 1.325766 1.840281 1.421374 1.604545 1.393998 1.569756 1.204703 1.046824 1.238521 1.622894 1.428423 1.145019 1.716248 1.406682 1.077616 1.561350 1.355349 2.355033 1.349157 1.239299 2.174570 1.235573 1.354589 1.783638 1.441420 1.370910 1.578812 1.877682 1.592582 1.607075 1.309954 1.169685 1.623613 1.281456 1.195784 1.293508 1.628551 1.329610 1.217407 1.398884 1.405865 1.422518 1.199836 1.246895 1.256154 0.848189 1.199460 1.351059 1.696839 1.074094 1.454202 1.111476 1.437684 1.434085 1.616319 1.499337 1.363180 1.617798 1.497392 1.862055 1.494265 1.720525 1.517666 1.722019 1.896681 1.528635 1.743111 1.480468 2.077690 1.707858 1.818265 1.691025 2.055596 2.034408 2.049937 1.864923 1.952884 1.618378 2.230686 1.835844 1.978280 2.165486 1.961974 1.895183 1.919291 2.093279 2.209389 1.915088 2.290940 1.884975 2.584563 2.069765 3.062874 2.301611 2.205415 3.519747 2.641398 2.392044 1.948687 2.445507 2.625446 2.349158 2.344360 2.753114 2.591621 2.522825 2.655230 2.727734 3.087570 2.875490 2.926599 2.913207 2.929036 2.967632 2.970196 3.035657 2.942379 2.877196 2.970286 2.637895 2.699984 2.841238 2.574880 2.878448 2.745506 2.755843 2.746644 2.859201 2.655499 2.688249 2.800380 2.882089 3.005813 4.764249 5.227151 57.411415 57.407284 57.405171 57.407376 57.404328 57.408319 57.406208 57.398039 57.392506 57.396151 57.395854 57.397845 57.383116 57.381249 105.853939 105.840969 6.867738473880D+02 PT3714.600S 2017-06-13T08:01:15.000+02:00 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.415917 -0.223662 0.319599 0.221081 0.095652 -0.392795 -0.356131 0.463140 -0.386778 -0.399180 -0.400626 -0.338043 -0.228982 -0.236661 -0.817274 0.070334 0.243441 0.240378 0.262242 0.234684 0.235355 0.268052 0.237848 0.237801 0.222502 0.221730 0.238301 0.383910 0.00000 -9.92093 -9.91868 -9.91662 -9.91506 -9.91388 -9.91321 -9.90246 -9.90219 -9.89976 -9.89899 -9.89030 -1.01122 -0.93019 -0.79823 -0.77328 -0.71778 -0.70460 -0.67626 -0.67029 -0.62204 -0.59843 -0.56231 -0.54527 -0.53542 -0.51269 -0.48121 -0.45352 -0.42800 -0.42306 -0.40875 -0.40474 -0.40146 -0.39164 -0.38586 -0.37082 -0.36949 -0.36744 -0.34431 -0.34247 -0.33052 -0.32644 -0.31938 -0.30731 -0.29718 -0.29280 -0.27179 -0.24702 -0.24007 -0.22801 -0.22051 -0.20150 -0.08931 -0.05509 -0.03316 -0.02048 -0.00450 0.04246 0.08598 0.09118 0.09471 0.10625 0.11064 0.12758 0.13054 0.13835 0.14110 0.15272 0.15682 0.16126 0.16853 0.17472 0.17970 0.19188 0.19982 0.20577 0.21323 0.21737 0.22940 0.25199 0.25966 0.26115 0.26206 0.27158 0.27942 0.29106 0.29938 0.31336 0.32656 0.33388 0.33546 0.34184 0.34738 0.35217 0.36250 0.36580 0.36989 0.37374 0.38421 0.38810 0.40051 0.40665 0.40740 0.41640 0.42044 0.43159 0.43820 0.44065 0.45332 0.45835 0.46660 0.48483 0.49111 0.50485 0.51432 0.51472 0.53580 0.54979 0.57201 0.60470 0.61320 0.61868 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6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13237 0.85937 0.95282 0.89573 1.19668 1.02088 1.22376 0.43613 0.24884 0.47323 1.13255 0.85912 0.97728 0.86267 1.06645 1.24725 1.05718 0.26841 0.39119 0.36230 1.17434 0.81389 0.75219 0.45212 0.89294 0.81964 0.89384 -0.13735 0.14021 -0.15977 1.17439 0.81375 0.75538 0.47588 0.91597 0.91189 0.75718 -0.14556 -0.12589 0.19916 1.17432 0.81386 0.74835 0.48799 0.92336 0.87433 0.81564 -0.11212 -0.04132 0.23174 1.17439 0.81395 0.75365 0.55155 0.92666 0.78435 0.89685 0.09323 0.21237 0.16350 1.17439 0.81400 0.75151 0.55618 0.92278 0.79270 0.89661 0.07629 0.24226 0.17531 1.17444 0.81405 0.75870 0.39569 0.89994 0.78293 0.88352 -0.12401 0.12534 -0.14743 1.17439 0.81398 0.75337 0.55656 0.92935 0.91691 0.76653 0.09886 0.13631 0.24474 1.17439 0.81405 0.75139 0.54891 0.91934 0.79532 0.89856 0.08470 0.23325 0.15967 1.17439 0.81405 0.75043 0.55292 0.92097 0.79916 0.89241 0.11866 0.22687 0.14538 1.17441 0.81397 0.75560 0.56822 0.92112 0.93872 0.74316 0.10366 0.09826 0.21634 1.17444 0.81411 0.75816 0.52930 0.91919 0.93025 0.74802 -0.00352 0.12932 0.23017 1.17440 0.81415 0.75420 0.53509 0.93956 0.90392 0.76660 0.13585 -0.01991 0.22963 1.17420 0.81432 0.72367 0.72972 0.87205 0.92682 0.93182 0.15006 0.23867 0.24765 1.17465 0.81376 0.80233 0.28499 0.79711 0.89667 0.74127 0.12187 0.15499 0.15020 0.51685 0.24765 0.51628 0.24259 0.51524 0.22895 0.51633 0.25545 0.51641 0.25585 0.51190 0.21286 0.51540 0.25195 0.51515 0.24889 0.51032 0.26618 0.50997 0.26597 0.50644 0.25511 0.47337 0.14561 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.439819 -0.224414 0.357958 0.267832 0.083840 -0.370488 -0.402008 0.436831 -0.391010 -0.379580 -0.395244 -0.333446 -0.229439 -0.233483 -0.808973 0.062169 0.235495 0.241127 0.255812 0.228219 0.227737 0.275235 0.232650 0.235962 0.223507 0.224066 0.238450 0.381015 0.00000 -1.94784954e-01 4.46118385e-01 1.52374862e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4951 1.1339 0.3873 1.2965 -77.6192 -85.9268 -92.3510 0.5033 0.8770 -7.4306 7.6798 -0.6278 -7.0520 0.5033 0.8770 -7.4306 -1.1807 -17.8233 -5.9737 -37.5883 7.6024 -6.4756 13.5584 -0.8775 3.5566 -3.6477 -3510.1446 -935.6710 -358.6704 -103.9286 26.0961 10.5870 61.8630 31.0368 124.5105 -786.2524 -719.4969 -247.0394 21.6764 -1.2894 -7.6633 0 -690.2549746 8.502E-9 1.193E-5 5.7097299,-0.4667524,-5.2429775,0.3742279,0.6520299,-5.52446 C01 [X(C14H12O2)] -0.194785 0.4461184 0.1523749 @ -0.000002955 -0.000017865 0.000009870 -0.000003235 -0.000009198 -0.000001813 0.000012017 0.000017545 -0.000015267 0.000006761 -0.000035470 0.000016570 -0.000000321 -0.000002678 -0.000009420 0.000011721 -0.000010697 0.000011966 -0.000018772 -0.000004302 0.000000588 0.000015603 0.000013601 -0.000033904 -0.000015723 0.000022862 -0.000004334 -0.000028734 -0.000014115 -0.000008508 0.000009415 -0.000000509 0.000029255 -0.000031418 0.000024666 -0.000012015 0.000000405 -0.000009074 -0.000001413 0.000011093 0.000003870 0.000010401 0.000002860 0.000001727 0.000006256 0.000010469 0.000028077 -0.000004380 0.000001756 0.000003035 -0.000002299 0.000001458 0.000003633 0.000003047 0.000001193 -0.000001015 0.000006069 0.000005393 -0.000001965 0.000001789 -0.000001145 0.000003747 -0.000001253 0.000010059 -0.000002322 0.000000667 0.000007435 0.000004918 0.000005637 0.000000166 -0.000006428 -0.000005897 -0.000003013 -0.000012157 -0.000008200 -0.000001542 0.000006331 -0.000001901 -0.000001088 -0.000006186 0.000010981 0.000000140 -0.000000030 -0.000002492 200.14859999999993 AuxInfo=1/0/N:15,13,14,9,12,10,11,6,7,8,3,4,5,16,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28OO1C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;s3;s4;s3;s3;;s4;s6s8;s7s8;s5;s9;s12s13;s8;s1s2s5;s6;s7;s9;s10;s11;s12;s13;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000081568 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:15,13,14,9,12,10,11,6,7,8,3,4,5,16,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28OO1C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;s3;s4;s3;s3;;s4;s6s8;s7s8;s5;s9;s12s13;s8;s1s2s5;s6;s7;s9;s10;s11;s12;s13;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6223.inp" -scrdir="/scratch/" chk=000081568-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000081568 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000112 0.000034 0.162415 0.032666 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.441234e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 992.8629687654 184 432 184 56 56 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 0 200.14859999999993 AuxInfo=1/0/N:15,13,14,9,12,10,11,6,7,8,3,4,5,16,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28OO1C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;s3;s4;s3;s3;;s4;s6s8;s7s8;s5;s9;s12s13;s8;s1s2s5;s6;s7;s9;s10;s11;s12;s13;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316379 0.000000 4.396099 3.013121 0.000000 3.729560 3.055049 1.494014 0.000000 2.406923 2.467399 2.588418 1.433328 0.000000 4.381764 3.059272 1.419456 2.540424 3.206163 0.000000 5.607991 3.906818 1.418989 2.528689 3.746269 2.433902 0.000000 6.565390 4.685444 2.872408 4.365156 5.333575 2.464091 2.463467 0.000000 4.839544 4.431101 2.498406 1.421451 2.442856 3.638775 3.061711 5.154068 0.000000 5.556189 3.959823 2.459341 3.832635 4.575757 1.408204 2.809776 1.419649 4.814808 0.000000 6.563825 4.641454 2.461781 3.827848 4.969705 2.811831 1.410894 1.417840 4.400814 2.429774 0.000000 2.740445 3.647134 3.871181 2.473967 1.422123 4.534239 4.941221 6.692583 2.807138 5.930121 6.248178 0.000000 5.015876 5.174310 3.813551 2.475369 2.833259 4.855400 4.439620 6.548329 1.410229 6.119217 5.800241 2.435148 0.000000 4.143909 4.863053 4.356276 2.866976 2.463506 5.221361 5.229269 7.217543 2.444910 6.594200 6.603908 1.407874 1.413763 0.000000 7.882655 5.933926 4.390700 5.883734 6.822237 3.856822 3.858456 1.518619 6.637949 2.557997 2.558322 8.195312 8.039316 8.735000 0.000000 1.414178 1.252593 3.075195 2.558058 1.493166 3.253938 4.216332 5.315167 3.828151 4.450698 5.193498 2.496387 4.318141 3.800815 6.684857 0.000000 3.785532 3.005932 2.179590 2.756636 3.007394 1.096001 3.430435 3.450671 3.895251 2.169820 3.907642 4.214317 4.898127 5.027212 4.726942 2.935714 0.000000 5.997197 4.397843 2.178148 2.736620 3.957908 3.430216 1.096460 3.451013 2.890397 3.906116 2.173412 4.957347 4.145809 5.043733 4.730467 4.611553 4.341132 0.000000 5.821196 5.143059 2.665442 2.167584 3.432856 3.818129 2.802358 4.869736 1.095292 4.763736 4.004161 3.901848 2.172606 3.435416 6.269405 4.715720 4.277475 2.537227 0.000000 5.906437 4.487783 3.446917 4.706884 5.277947 2.168639 3.906580 2.178437 5.724596 1.096897 3.426806 6.599590 6.966656 7.344789 2.761935 4.985922 2.487846 5.002964 5.717181 0.000000 7.523898 5.524840 3.449316 4.699092 5.876739 3.908710 2.171688 2.177472 5.096907 3.427565 1.096931 7.101953 6.462709 7.359996 2.764105 6.130408 5.004551 2.492957 4.564618 4.338856 0.000000 2.342020 3.864421 4.748718 3.453508 2.167170 5.248657 5.865678 7.480330 3.900060 6.627751 7.126580 1.093103 3.431953 2.177402 8.954106 2.665808 4.788279 5.919414 4.994799 7.199542 8.001888 0.000000 6.081767 6.248984 4.670956 3.460658 3.928884 5.741304 5.109854 7.255472 2.173622 6.931386 6.424717 3.431664 1.095686 2.181828 8.704725 5.412865 5.834866 4.688053 2.497942 7.794267 6.979274 4.344586 0.000000 4.766453 5.783031 5.450589 3.961905 3.453908 6.286590 6.301347 8.309298 3.440622 7.667493 7.683121 2.174591 2.184329 1.094965 9.826059 4.667260 6.026227 6.055963 4.344171 8.389138 8.414387 2.513095 2.522417 0.000000 8.720784 6.736641 4.913923 6.375770 7.449448 4.620165 4.112457 2.181763 6.946023 3.438554 2.718980 8.781646 8.354697 9.186243 1.104303 7.456684 5.566794 4.809566 6.424211 3.766380 2.509505 9.611276 8.913837 10.268328 0.000000 8.208788 6.435950 4.911802 6.375915 7.267628 4.120563 4.608858 2.181111 7.133430 2.733749 3.424228 8.621108 8.508755 9.176319 1.104463 7.112792 4.817455 5.555778 6.775746 2.534924 3.747612 9.352778 9.171906 10.254256 1.788067 0.000000 7.966633 5.893515 4.880887 6.357702 7.152086 4.334504 4.361458 2.175652 7.246421 3.069897 3.102592 8.561145 8.633433 9.222968 1.107583 6.806273 5.159096 5.192365 6.979320 3.170669 3.223815 9.238840 9.365779 10.317425 1.781274 1.780597 0.000000 0.995154 2.358798 4.931312 4.485796 3.256909 4.767323 6.072174 6.782850 5.691957 5.777631 6.889636 3.704320 5.957879 5.111592 7.991665 1.963264 4.188929 6.518730 6.630397 6.023569 7.831240 3.252829 7.032712 5.720092 8.885698 8.308231 7.946059 0.000000 C14H12O2 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 0 200.14859999999993 AuxInfo=1/0/N:15,13,14,9,12,10,11,6,7,8,3,4,5,16,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28OO1C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;s3;s4;s3;s3;;s4;s6s8;s7s8;s5;s9;s12s13;s8;s1s2s5;s6;s7;s9;s10;s11;s12;s13;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9643560 0.3438623 0.2718384 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6647 LenP2D= 22361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.85D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -689.964283033278 -690.056203232858 -0.091920199581 -690.097047025756 -0.040843792897 -689.663739471921 0.433307553835 -690.221904179321 -0.558164707400 -690.251500212191 -0.029596032870 -690.254891301618 -0.003391089427 -690.254977595739 -0.000086294121 -690.254999733702 -0.000022137963 -690.255002843236 -0.000003109533 -690.254957533188 0.000045310048 -690.254957481509 0.000000051679 -690.254957674250 -0.000000192742 -690.254957719169 -0.000000044918 -690.254957745497 -0.000000026328 -690.254957746381 -0.000000000884 -690.254957746407 -0.000000000026 -690.254957746424 -0.000000000016 -690.254957746 18 6.867739900408e+02 -3.594011071501e+03 1.224119154948e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022808. 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= 17020 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= 8.24D-15 1.15D-09 XBig12= 5.25D+02 1.08D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.24D-15 1.15D-09 XBig12= 1.47D+02 2.67D+00. 84 vectors produced by pass 2 Test12= 8.24D-15 1.15D-09 XBig12= 5.46D-01 6.44D-02. 84 vectors produced by pass 3 Test12= 8.24D-15 1.15D-09 XBig12= 3.91D-04 1.74D-03. 61 vectors produced by pass 4 Test12= 8.24D-15 1.15D-09 XBig12= 5.65D-08 1.75D-05. 10 vectors produced by pass 5 Test12= 8.24D-15 1.15D-09 XBig12= 5.10D-12 1.75D-07. 3 vectors produced by pass 6 Test12= 8.24D-15 1.15D-09 XBig12= 9.43D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 410 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.479 -12.885 156.885 8.951 11.110 90.844 429.770 -26.664 314.719 33.058 35.823 170.098 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1517.500S 2017-06-13T08:07:51.000+02:00 -18.80574 -18.76183 -10.03572 -9.93347 -9.93314 -9.92093 -9.91869 -9.91662 -9.91506 -9.91387 -9.91320 -9.90246 -9.90218 -9.89976 -9.89898 -9.89030 -1.01122 -0.93019 -0.79823 -0.77327 -0.71779 -0.70460 -0.67626 -0.67030 -0.62204 -0.59843 -0.56231 -0.54527 -0.53542 -0.51269 -0.48121 -0.45351 -0.42800 -0.42306 -0.40875 -0.40474 -0.40146 -0.39164 -0.38586 -0.37082 -0.36948 -0.36745 -0.34431 -0.34247 -0.33052 -0.32644 -0.31938 -0.30731 -0.29717 -0.29280 -0.27179 -0.24702 -0.24007 -0.22801 -0.22051 -0.20150 -0.08931 -0.05509 -0.03316 -0.02048 -0.00450 0.04246 0.08598 0.09120 0.09471 0.10624 0.11064 0.12758 0.13054 0.13835 0.14110 0.15273 0.15682 0.16127 0.16853 0.17471 0.17970 0.19190 0.19983 0.20577 0.21324 0.21738 0.22939 0.25199 0.25965 0.26116 0.26204 0.27161 0.27940 0.29106 0.29939 0.31336 0.32658 0.33391 0.33547 0.34185 0.34739 0.35217 0.36251 0.36581 0.36990 0.37373 0.38422 0.38809 0.40051 0.40664 0.40743 0.41639 0.42046 0.43163 0.43821 0.44065 0.45331 0.45836 0.46659 0.48485 0.49113 0.50486 0.51432 0.51473 0.53579 0.54979 0.57201 0.60471 0.61320 0.61868 0.62697 0.63366 0.64136 0.65844 0.67133 0.68930 0.72882 0.73828 0.75273 0.77237 0.80081 0.82355 0.83276 0.84508 0.87598 0.89774 0.91678 0.92573 0.95167 0.96076 0.98375 1.00084 1.01077 1.01623 1.03045 1.05062 1.07767 1.09068 1.10522 1.14122 1.16393 1.18783 1.19053 1.21284 1.25555 1.28619 1.30276 1.38442 1.46092 1.48835 1.60173 1.73046 22.26192 22.43081 22.49076 22.55565 22.56726 22.58117 22.59440 22.64288 22.66200 22.67626 22.70485 22.71908 22.77419 22.79348 41.46075 41.55421 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.439802 -0.224457 0.358102 0.267563 0.083896 -0.370609 -0.401909 0.436871 -0.390939 -0.379631 -0.395233 -0.333402 -0.229423 -0.233483 -0.808953 0.062216 0.235481 0.241121 0.255799 0.228212 0.227722 0.275222 0.232654 0.235966 0.223497 0.224066 0.238442 0.381011 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 O O C C C C C C C C C C C C C C -0.058790 -0.224457 0.358102 0.267563 0.083896 -0.135128 -0.160788 0.436871 -0.135139 -0.151419 -0.167511 -0.058180 0.003231 0.002483 -0.122949 0.062216 0.00000 1.73130914e-01 -3.93760613e-01 2.74058638e-01 2.35479320e+02 -1.28850822e+01 1.56885463e+02 8.95065944e+00 1.11097893e+01 9.08437200e+01 -14.1149 -10.4203 -0.0005 0.0003 0.0005 4.6938 17.7767 36.9800 48.3643 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 17.3482 36.8290 48.2335 60.2913 93.7564 136.2640 162.1384 219.1546 267.9876 275.6182 334.5577 353.6350 398.4201 406.8731 419.8743 498.7338 527.7964 553.4277 566.1138 590.8637 602.3939 636.7906 672.2515 696.5799 723.0739 756.1546 766.7329 788.9438 802.1768 824.4516 845.3305 893.0318 949.6270 969.0533 971.2406 985.6783 986.8990 995.9287 999.0769 1021.0416 1046.2396 1051.2336 1113.3017 1125.4786 1158.3992 1177.7260 1194.6625 1224.5311 1261.0047 1288.5027 1300.7106 1307.7780 1355.6088 1372.6349 1395.8342 1407.3507 1427.1098 1469.9067 1471.6899 1473.7387 1513.8823 1566.3262 1579.2372 1602.5683 1623.7388 1645.9064 2974.1875 3055.2629 3083.4352 3116.7446 3118.6456 3130.7199 3139.6362 3145.6547 3146.9735 3160.6915 3180.2769 3522.6573 1.0335 6.5459 4.6519 4.4614 4.4402 4.7831 5.0931 4.5804 6.9489 3.9919 4.4001 3.3298 4.4275 2.9559 3.5638 3.9291 3.9723 3.3000 4.8431 1.4184 3.3533 6.5525 4.6270 4.3028 3.0506 3.8320 2.1318 2.2694 5.3677 1.5089 1.2482 1.4135 1.3170 1.3909 1.4710 1.5006 3.7748 6.1795 1.3537 2.7824 1.5642 2.2212 1.6936 1.3456 1.7806 1.0650 1.1030 2.9403 1.7366 2.3390 2.3244 1.3285 4.1244 9.9202 1.2243 3.4506 2.2075 1.2744 1.1214 1.7015 3.0267 6.0702 6.6588 6.2420 6.4603 8.7548 1.0383 1.0952 1.0998 1.0872 1.0874 1.0860 1.0960 1.0947 1.0937 1.0967 1.0970 1.0641 0.0002 0.0052 0.0064 0.0096 0.0230 0.0523 0.0789 0.1296 0.2940 0.1787 0.2902 0.2453 0.4141 0.2883 0.3702 0.5758 0.6520 0.5955 0.9145 0.2918 0.7170 1.5655 1.2320 1.2301 0.9397 1.2909 0.7384 0.8322 2.0351 0.6043 0.5255 0.6642 0.6997 0.7696 0.8175 0.8590 2.1662 3.6112 0.7961 1.7090 1.0088 1.4462 1.2367 1.0042 1.4078 0.8703 0.9275 2.5976 1.6270 2.2880 2.3170 1.3387 4.4656 11.0124 1.4055 4.0267 2.6489 1.6223 1.4310 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