Gaussian 09 GINC-KIMIK2111 CBGUSER 000148938 EM64L-G09RevD.01 22-Jul-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 200.1701999999999 0 1 AuxInfo=1/0/N:8,13,14,11,12,9,10,6,5,7,3,4,2,1/E:(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.1,12.1/rA:28SOO1O1CCC3CC3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s5;s6;s5;s7;s7;s9;s10;s1;s11s12;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10773.inp" -scrdir="/scratch/" chk=000148938.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 000148938 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 2 3 4 13 5 6 8 15 7 16 17 9 10 18 19 20 11 21 12 22 14 23 14 24 25 26 27 28 1.6302 1.4488 1.449 1.7746 1.4265 1.5405 1.5234 1.0976 1.4915 1.0977 1.098 1.395 1.3949 1.095 1.0939 1.0957 1.3949 1.0867 1.3948 1.0869 1.3948 1.0861 1.395 1.0861 1.092 1.0917 1.0916 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 2 2 2 6 6 8 5 5 5 7 7 16 6 6 9 5 5 5 18 18 19 7 7 11 7 7 12 9 9 14 10 10 14 1 1 1 25 25 26 11 11 12 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 3 4 13 4 13 13 5 6 8 15 8 15 15 7 16 17 16 17 17 9 10 10 18 19 20 19 20 20 11 21 21 12 22 22 14 23 23 14 24 24 25 26 27 26 27 27 12 28 28 109.47 109.4796 96.5288 122.0177 108.1593 108.1526 118.5204 109.6721 108.3847 108.7762 111.9427 109.3731 108.631 112.8333 110.0764 109.9219 108.3361 109.4649 105.9657 119.9961 120.0097 119.9941 111.7509 111.757 110.7475 108.5678 108.1391 105.6242 120.0025 120.7301 119.2672 120.0015 120.7368 119.2616 119.9989 120.0027 119.9984 120.0009 120.015 119.9842 108.1214 108.9111 108.9101 109.9956 109.9992 110.8439 120.002 120.0003 119.9977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 13 2 2 2 3 3 3 4 4 4 1 1 1 2 2 2 8 8 8 15 15 15 2 2 2 6 6 6 15 15 15 5 5 16 16 17 17 6 6 10 10 6 6 9 9 7 7 21 21 7 7 22 22 9 9 23 23 10 10 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 13 13 13 13 13 13 13 13 13 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 5 5 5 25 26 27 25 26 27 25 26 27 6 8 15 7 16 17 7 16 17 7 16 17 18 19 20 18 19 20 18 19 20 9 10 9 10 9 10 11 21 11 21 12 22 12 22 14 23 14 23 14 24 14 24 12 28 12 28 11 28 11 28 68.0914 -68.0896 -179.9967 179.9574 -60.5415 60.4525 -67.05 52.4511 173.4451 66.9562 -173.5427 -52.5487 177.5221 -59.998 57.9434 -78.0915 160.7567 44.4 161.5685 40.4168 -75.94 41.1208 -80.0309 163.6123 -44.973 76.9219 -165.6084 76.1143 -161.9907 -44.521 -163.0069 -41.112 76.3578 -89.981 89.9986 32.1545 -147.8658 147.2719 -32.7484 179.9823 0.1426 0.0027 -179.837 -179.9817 -0.0747 -0.002 179.905 -0.0012 -179.9612 179.8408 -0.1191 0.0 179.9619 -179.9084 0.0535 -0.0009 -179.9788 179.9591 -0.0188 0.0015 179.9794 -179.9604 0.0175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 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= 6786 NPrTT= 33746 LenC2= 6246 LenP2D= 20474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.01D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00190 0.00224 0.00453 0.00502 0.01448 0.01750 0.02155 0.02158 0.02159 0.02162 0.02176 0.02190 0.02196 0.02256 0.04138 0.04493 0.05251 0.05601 0.05664 0.05700 0.06597 0.06648 0.08194 0.08438 0.09832 0.10299 0.13170 0.14868 0.15500 0.15841 0.15880 0.15963 0.15994 0.16001 0.16010 0.16048 0.16100 0.16546 0.17281 0.17680 0.18461 0.20892 0.21989 0.22053 0.22729 0.23887 0.24477 0.25800 0.27114 0.28856 0.31428 0.32003 0.33325 0.33950 0.34044 0.34124 0.34329 0.34387 0.34597 0.34640 0.34847 0.34988 0.35207 0.35244 0.35269 0.35308 0.36154 0.37606 0.42203 0.42488 0.43891 0.46293 0.46544 0.46795 0.49453 0.60996 0.92115 RFO step: Lambda=-1.16330460D-07. 1 2 3 0.00165440 0.00000167 0.00000000 0.00000056 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 3.56841 3.04949 3.07295 3.58439 2.81489 2.93246 2.89907 2.09900 2.87580 2.09556 2.08950 2.68451 2.68006 2.08662 2.08463 2.09048 2.67027 2.07203 2.67300 2.07216 2.67481 2.07052 2.67312 2.07103 2.07697 2.07475 2.07435 2.07062 1.89884 1.89169 1.68946 2.09933 1.91383 1.92580 1.99347 1.86775 1.89481 1.88460 1.98193 1.90885 1.92273 1.98423 1.86417 1.89293 1.92863 1.92149 1.86791 2.11154 2.10563 2.06590 1.92997 1.92970 1.92841 1.88983 1.89309 1.89170 2.10944 2.09179 2.08192 2.11208 2.08069 2.09040 2.09834 2.08939 2.09546 2.09588 2.09207 2.09524 1.85127 1.84030 1.85002 1.96816 1.97793 1.96257 2.08473 2.09886 2.09958 2.13454 -0.17647 -2.16809 -3.06445 -0.97309 1.11127 -1.09614 0.99522 3.07959 1.25493 -2.93689 -0.85253 2.16399 -1.97361 0.11075 -1.01292 3.13842 1.13061 -3.10342 1.04792 -0.95989 1.02435 -1.10749 -3.11530 -1.01698 1.07590 -3.11308 1.05808 -3.13223 -1.03803 -3.07730 -0.98442 1.10978 -1.07991 2.04467 1.01586 -2.14274 3.07550 -0.08310 3.12304 -0.00891 -0.00193 -3.13387 -3.12455 0.01015 0.00048 3.13517 0.00078 -3.14114 3.13278 -0.00914 0.00213 -3.13760 -3.13253 0.01093 0.00184 3.13686 -3.13942 -0.00440 -0.00328 -3.13829 3.13645 0.00143 -0.00005 0.00016 0.00002 0.00001 0.00002 0.00000 0.00004 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00004 -0.00001 0.00006 0.00006 -0.00001 -0.00006 0.00003 -0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00005 0.00002 -0.00007 -0.00005 0.00007 0.00005 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00013 0.00004 0.00011 0.00001 -0.00002 0.00000 0.00003 0.00016 0.00001 0.00006 -0.00010 -0.00007 -0.00005 0.00005 -0.00007 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00004 -0.00003 -0.00005 0.00001 0.00000 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00006 -0.00001 0.00008 0.00000 0.00001 -0.00012 0.00000 0.00001 -0.00001 0.00060 0.00065 0.00059 -0.00019 -0.00017 -0.00027 -0.00030 -0.00027 -0.00037 -0.00029 -0.00027 -0.00037 -0.00091 -0.00093 -0.00094 0.00031 0.00032 0.00034 0.00025 0.00026 0.00028 0.00044 0.00045 0.00047 -0.00108 -0.00107 -0.00108 -0.00094 -0.00092 -0.00093 -0.00114 -0.00112 -0.00113 -0.00137 -0.00145 -0.00142 -0.00150 -0.00139 -0.00147 -0.00009 -0.00012 0.00000 -0.00004 0.00010 0.00013 0.00002 0.00005 -0.00001 0.00001 0.00002 0.00005 -0.00001 0.00002 -0.00005 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00006 -0.00008 0.00020 0.00017 0.00016 0.00003 -0.00005 0.00012 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00010 -0.00003 -0.00002 0.00002 0.00003 -0.00002 0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00004 0.00003 -0.00001 -0.00054 -0.00001 0.00044 0.00037 0.00002 -0.00027 -0.00001 0.00025 -0.00007 -0.00007 -0.00017 0.00011 -0.00005 -0.00003 0.00019 -0.00003 -0.00022 0.00010 -0.00001 -0.00017 0.00014 0.00003 0.00013 0.00018 -0.00014 0.00001 -0.00005 -0.00014 -0.00003 0.00000 0.00004 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00004 -0.00010 -0.00016 0.00020 -0.00014 0.00020 -0.00004 0.00001 0.00003 0.00151 0.00146 0.00157 0.00084 0.00100 0.00111 0.00044 0.00061 0.00071 0.00073 0.00090 0.00100 -0.00118 -0.00127 -0.00141 -0.00025 -0.00009 -0.00016 -0.00024 -0.00007 -0.00015 -0.00014 0.00003 -0.00004 0.00050 0.00071 0.00057 0.00066 0.00088 0.00074 0.00065 0.00086 0.00072 0.00076 0.00073 0.00082 0.00079 0.00074 0.00071 0.00003 -0.00010 0.00006 -0.00007 0.00005 -0.00007 0.00002 -0.00009 -0.00011 -0.00021 0.00002 -0.00008 -0.00005 -0.00010 0.00007 0.00002 0.00009 0.00003 0.00019 0.00013 -0.00001 0.00004 0.00004 0.00009 0.00018 0.00024 0.00019 0.00009 -0.00002 0.00002 0.00018 -0.00002 0.00000 0.00000 0.00001 0.00005 -0.00011 -0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00002 -0.00003 0.00005 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00068 0.00003 0.00055 0.00038 0.00001 -0.00027 0.00002 0.00041 -0.00006 0.00000 -0.00027 0.00004 -0.00010 0.00002 0.00012 -0.00005 -0.00022 0.00012 0.00001 -0.00019 0.00015 0.00003 0.00017 0.00015 -0.00019 0.00002 -0.00005 -0.00010 -0.00003 -0.00003 0.00006 -0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00002 0.00004 -0.00003 -0.00001 0.00002 -0.00011 -0.00008 0.00021 -0.00014 0.00008 -0.00004 0.00002 0.00002 0.00211 0.00211 0.00216 0.00064 0.00084 0.00083 0.00014 0.00034 0.00033 0.00044 0.00063 0.00063 -0.00209 -0.00220 -0.00235 0.00006 0.00024 0.00018 0.00001 0.00019 0.00014 0.00030 0.00048 0.00043 -0.00058 -0.00036 -0.00051 -0.00027 -0.00005 -0.00019 -0.00049 -0.00026 -0.00041 -0.00061 -0.00072 -0.00060 -0.00071 -0.00065 -0.00076 -0.00005 -0.00022 0.00005 -0.00011 0.00015 0.00006 0.00004 -0.00005 -0.00012 -0.00020 0.00004 -0.00003 -0.00006 -0.00008 0.00002 0.00001 0.00010 0.00007 0.00018 0.00014 -0.00001 0.00002 0.00000 0.00004 3.56859 3.04973 3.07314 3.58448 2.81486 2.93248 2.89925 2.09898 2.87580 2.09556 2.08951 2.68456 2.67995 2.08661 2.08460 2.09048 2.67029 2.07201 2.67302 2.07213 2.67486 2.07052 2.67310 2.07103 2.07697 2.07472 2.07438 2.07061 1.89816 1.89172 1.69001 2.09971 1.91384 1.92553 1.99349 1.86816 1.89475 1.88459 1.98166 1.90889 1.92263 1.98425 1.86429 1.89288 1.92841 1.92161 1.86792 2.11135 2.10578 2.06593 1.93014 1.92985 1.92822 1.88985 1.89304 1.89160 2.10941 2.09176 2.08197 2.11207 2.08073 2.09037 2.09835 2.08940 2.09544 2.09592 2.09204 2.09522 1.85128 1.84019 1.84994 1.96837 1.97779 1.96265 2.08469 2.09888 2.09960 2.13665 -0.17437 -2.16593 -3.06381 -0.97225 1.11211 -1.09600 0.99556 3.07992 1.25537 -2.93626 -0.85190 2.16190 -1.97581 0.10840 -1.01287 3.13866 1.13079 -3.10341 1.04811 -0.95976 1.02466 -1.10701 -3.11487 -1.01756 1.07554 -3.11359 1.05780 -3.13228 -1.03823 -3.07779 -0.98468 1.10937 -1.08053 2.04395 1.01526 -2.14345 3.07486 -0.08385 3.12298 -0.00913 -0.00188 -3.13399 -3.12440 0.01021 0.00052 3.13513 0.00066 -3.14134 3.13282 -0.00917 0.00207 -3.13768 -3.13250 0.01094 0.00194 3.13693 -3.13925 -0.00426 -0.00329 -3.13827 3.13646 0.00147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000021 0.007473 0.001655 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.924238e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 2 3 4 13 5 6 8 15 7 16 17 9 10 18 19 20 11 21 12 22 14 23 14 24 25 26 27 28 1.8883 1.6137 1.6261 1.8968 1.4896 1.5518 1.5341 1.1107 1.5218 1.1089 1.1057 1.4206 1.4182 1.1042 1.1031 1.1062 1.413 1.0965 1.4145 1.0965 1.4154 1.0957 1.4146 1.0959 1.0991 1.0979 1.0977 1.0957 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 2 2 2 6 6 8 5 5 5 7 7 16 6 6 9 5 5 5 18 18 19 7 7 11 7 7 12 9 9 14 10 10 14 1 1 1 25 25 26 11 11 12 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 3 4 13 4 13 13 5 6 8 15 8 15 15 7 16 17 16 17 17 9 10 10 18 19 20 19 20 20 11 21 21 12 22 22 14 23 23 14 24 24 25 26 27 26 27 27 12 28 28 108.7955 108.3857 96.7991 120.2828 109.6543 110.3401 114.2174 107.0142 108.5645 107.9795 113.5563 109.369 110.164 113.6882 106.809 108.4569 110.5023 110.0933 107.0233 120.9822 120.6438 118.3671 110.5791 110.5638 110.4899 108.2794 108.4659 108.3863 120.862 119.8507 119.2851 121.0133 119.2145 119.771 120.2262 119.7131 120.0607 120.085 119.8666 120.0483 106.0697 105.4412 105.9981 112.7674 113.3268 112.4472 119.4462 120.2556 120.2971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 13 2 2 2 3 3 3 4 4 4 1 1 1 2 2 2 8 8 8 15 15 15 2 2 2 6 6 6 15 15 15 5 5 16 16 17 17 6 6 10 10 6 6 9 9 7 7 21 21 7 7 22 22 9 9 23 23 10 10 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 13 13 13 13 13 13 13 13 13 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 5 5 5 25 26 27 25 26 27 25 26 27 6 8 15 7 16 17 7 16 17 7 16 17 18 19 20 18 19 20 18 19 20 9 10 9 10 9 10 11 21 11 21 12 22 12 22 14 23 14 23 14 24 14 24 12 28 12 28 11 28 11 122.3002 -10.1112 -124.2227 -175.5803 -55.7538 63.6713 -62.8044 57.0221 176.4472 71.902 -168.2715 -48.8464 123.9875 -113.0798 6.3457 -58.0362 179.8181 64.779 -177.8131 60.0412 -54.9979 58.6912 -63.4545 -178.4936 -58.2684 61.6447 -178.3666 60.6233 -179.4637 -59.4749 -176.3163 -56.4032 63.5855 -61.8745 117.1511 58.2047 -122.7697 176.2134 -4.761 178.9368 -0.5104 -0.1105 -179.5577 -179.0233 0.5814 0.0274 179.6321 0.0447 -179.9739 179.495 -0.5237 0.1219 -179.7714 -179.4806 0.6261 0.1055 179.729 -179.8758 -0.2523 -0.1876 -179.811 179.7054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1701999999999 AuxInfo=1/0/N:8,13,14,11,12,9,10,6,5,7,3,4,2,1/E:(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.1,12.1/rA:28SOO1O1CCC3CC3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s5;s6;s5;s7;s7;s9;s10;s1;s11s12;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630216 0.000000 1.448834 2.516196 0.000000 1.448957 2.516440 2.534683 0.000000 2.629269 1.426461 3.157038 3.157270 0.000000 3.965434 2.426395 4.543935 4.509071 1.540491 0.000000 4.591359 3.112750 5.503437 4.797894 2.526081 1.491546 0.000000 3.046587 2.392966 2.826345 3.786282 1.523398 2.539240 3.847117 0.000000 5.505164 4.198452 6.409063 5.420447 3.352619 2.500205 1.394960 4.539955 0.000000 4.778492 3.358381 5.872526 5.014147 3.352944 2.500363 1.394944 4.772105 2.416056 0.000000 6.425417 5.210932 7.487465 6.153413 4.578172 3.782057 2.416132 5.864621 1.394913 2.789819 0.000000 5.814796 4.561186 7.033557 5.798603 4.578275 3.782024 2.415990 6.045983 2.789723 1.394779 2.416013 0.000000 1.774588 2.542565 2.617421 2.617405 3.926128 4.899653 5.324588 4.508360 6.427324 5.042455 7.165501 5.954764 0.000000 6.560366 5.361193 7.762686 6.323419 5.081291 4.281344 2.789798 6.508802 2.415906 2.416024 1.394751 1.394992 6.958380 0.000000 2.845272 2.060921 3.534366 2.833412 1.097593 2.167852 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7.23039 22.32049 22.49397 22.53204 22.55358 22.56095 22.64142 22.64656 22.68772 22.69786 22.80323 41.48214 41.49907 41.54110 191.46972 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.34649 -18.80542 -18.76258 -18.76120 -9.97215 -9.93811 -9.90960 -9.90693 -9.90227 -9.90173 -9.90103 -9.90064 -9.89913 -9.88368 -7.94776 -5.96709 -5.96591 -5.96263 -1.11907 -0.98995 -0.98048 -0.79135 -0.76382 -0.72728 -0.68806 -0.68030 -0.62937 -0.61281 -0.55131 -0.53834 -0.52477 -0.50947 -0.47036 -0.46735 -0.44379 -0.42206 -0.41801 -0.41340 -0.40643 -0.39815 -0.39048 -0.37913 -0.37717 -0.35576 -0.34809 -0.33595 -0.32580 -0.31934 -0.30207 -0.29858 -0.28479 -0.28298 -0.27249 -0.26590 -0.24831 -0.22883 -0.22156 -0.03727 -0.03405 -0.02107 0.01757 0.03018 0.08269 0.08856 0.09177 0.09427 0.10541 0.11318 0.11742 0.12756 0.13190 0.14201 0.14288 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74094 1.22754 0.97476 1.00688 1.18396 0.30181 1.79799 1.80053 1.79996 0.20872 0.20816 0.20791 0.71949 0.75512 0.74805 0.37317 0.40804 0.32895 1.13231 0.85935 0.93037 0.96247 1.09660 1.14894 1.21556 0.33449 0.34562 0.45307 1.13254 0.85904 0.95911 1.01758 1.04633 1.13403 1.22853 0.33477 0.37426 0.45274 1.13256 0.85903 0.96069 1.01464 1.20123 1.19459 1.00695 0.43606 0.45035 0.28355 1.17441 0.81406 0.74911 0.51747 0.87736 0.74332 0.94185 0.01655 -0.01230 0.15453 1.17420 0.81407 0.72359 0.69421 0.86925 0.92133 0.91565 0.08018 0.20379 0.19337 1.17435 0.81392 0.75896 0.35014 0.86809 0.89367 0.84884 -0.04758 -0.13896 -0.02047 1.17418 0.81430 0.72569 0.68284 0.91347 0.88854 0.94155 0.16113 0.16356 0.23370 1.17435 0.81402 0.75209 0.53198 0.87552 0.90946 0.85160 0.10924 0.23277 0.17520 1.17436 0.81401 0.75419 0.52520 0.88073 0.89414 0.85912 0.16803 0.09526 0.23894 1.17438 0.81411 0.75664 0.50279 0.87832 0.89269 0.85341 0.13493 0.02760 0.19438 1.17438 0.81411 0.75649 0.50445 0.86967 0.90897 0.84582 0.05646 0.17645 0.12507 1.17410 0.81424 0.73459 0.75663 0.98068 0.87342 0.93034 0.21142 0.13091 0.16309 1.17438 0.81414 0.75544 0.51749 0.88448 0.89677 0.84499 0.16428 0.07712 0.11513 0.51973 0.22028 0.51396 0.26906 0.51302 0.25699 0.50942 0.25305 0.51223 0.23413 0.51394 0.27173 0.52113 0.24097 0.52032 0.23652 0.52081 0.24867 0.52103 0.24958 0.50227 0.21950 0.50233 0.22241 0.50184 0.21796 0.52054 0.24636 1.6532 0.6212 2.4536 3.0231 -97.9106 -80.2878 -94.0792 -6.0935 -10.2809 7.1515 -7.1514 10.4714 -3.3200 -6.0935 -10.2809 7.1515 130.5723 -1.0244 16.0163 15.6332 44.9066 0.6617 34.2841 -10.0311 8.5087 -6.1043 -3920.1737 -886.7990 -419.0516 -57.7045 -131.6151 13.1792 12.2708 -37.4611 9.8040 -691.9846 -701.1746 -226.3018 39.3808 -11.1257 20.9977 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 0 200.1701999999999 AuxInfo=1/0/N:8,13,14,11,12,9,10,6,5,7,3,4,2,1/E:(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.1,12.1/rA:28SOO1O1CCC3CC3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s5;s6;s5;s7;s7;s9;s10;s1;s11s12;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.888321 0.000000 1.613718 2.851914 0.000000 1.626136 2.854318 2.809792 0.000000 2.844680 1.489575 3.938673 3.028672 0.000000 3.925997 2.445325 5.206992 4.070649 1.551789 0.000000 3.925214 2.936728 5.419462 3.990143 2.573224 1.521810 0.000000 3.823749 2.455085 4.436353 4.064802 1.534121 2.581553 3.942622 0.000000 4.003583 3.631004 5.610003 3.555626 3.185178 2.561188 1.420582 4.629185 0.000000 4.568665 3.568255 5.954775 4.970496 3.649223 2.554879 1.418225 4.933173 2.438004 0.000000 4.697661 4.662137 6.288750 4.257093 4.495640 3.862125 2.464583 5.985467 1.413043 2.819476 0.000000 5.191434 4.616041 6.601482 5.499094 4.838658 3.860054 2.465634 6.226311 2.822221 1.414491 2.443988 0.000000 1.896776 2.830475 2.874170 2.895914 3.961117 4.445151 3.841581 5.211345 3.910698 3.940845 4.085146 4.116794 0.000000 5.251166 5.084863 6.756773 5.193163 5.187914 4.376006 2.854322 6.677243 2.452333 2.451074 1.415449 1.414555 4.187678 0.000000 2.694801 2.115187 3.917733 2.276520 1.110743 2.187485 2.816252 2.182214 2.894913 4.084486 4.178280 5.079639 3.962891 5.122142 0.000000 4.760453 3.392372 6.039216 4.606147 2.152443 1.108922 2.174337 2.791352 2.864704 3.297381 4.207519 4.515574 5.419454 4.885394 2.500413 0.000000 4.456142 2.705669 5.554531 4.913266 2.171888 1.105716 2.166724 2.776801 3.466685 2.632496 4.630854 4.044953 4.846062 4.866539 3.090210 1.780521 0.000000 4.332804 2.696337 4.792913 4.889379 2.182572 2.848378 4.251342 1.104191 5.198564 4.982789 6.512990 6.343889 5.521658 7.008757 3.101705 3.179106 2.592844 0.000000 3.647810 2.723122 3.920783 3.884371 2.181584 3.533988 4.749382 1.103137 5.272786 5.752169 6.577502 6.970879 5.293411 7.331716 2.504545 3.790260 3.793733 1.788924 0.000000 4.709737 3.425184 5.414033 4.646427 2.182977 2.838875 4.267053 1.106233 4.842889 5.374956 6.250660 6.674279 6.091738 7.051023 2.551301 2.595188 3.119224 1.793538 1.791785 0.000000 4.007856 3.789568 5.571708 3.173039 3.056813 2.772398 2.184239 4.368458 1.096473 3.435941 2.171337 3.918613 4.347652 3.440268 2.437474 2.802690 3.836842 5.128514 4.909510 4.434565 0.000000 4.966042 3.674757 6.172961 5.615321 3.863865 2.751752 2.175277 4.916069 3.432111 1.096539 3.915997 2.177952 4.395869 3.442752 4.547035 3.541048 2.364793 4.720785 5.780998 5.408002 4.343815 0.000000 5.175576 5.429837 6.736758 4.450678 5.208029 4.735255 3.452798 6.671038 2.175310 3.915126 1.095673 3.439024 4.628644 2.181218 4.689274 4.959130 5.597786 7.312358 7.170870 6.872225 2.492486 5.011648 0.000000 5.957902 5.360727 7.251656 6.433184 5.729636 4.732397 3.454322 7.052963 3.918142 2.178492 3.439333 1.095944 4.680655 2.180504 6.070003 5.419449 4.721479 7.043520 7.804974 7.548026 5.014552 2.504743 4.348284 0.000000 2.441286 3.802442 3.079958 3.176771 4.890109 5.458734 4.787786 6.105715 4.625475 4.892745 4.584600 4.857154 1.099085 4.704105 4.731254 6.382237 5.923390 6.484469 6.061799 6.973505 4.975917 5.413509 4.916854 5.364762 0.000000 2.431479 2.867623 3.023522 3.767084 4.211686 4.622865 4.144794 5.317669 4.541808 3.974717 4.770523 4.235599 1.097910 4.629898 4.481568 5.687347 4.772896 5.408638 5.432693 6.285549 5.093151 4.163006 5.454670 4.604976 1.829578 0.000000 2.439340 2.957101 3.760699 2.993892 3.783947 3.931891 3.029214 5.208868 2.977310 3.100565 3.019102 3.143803 1.097700 3.105234 3.738320 4.848934 4.423041 5.564008 5.482149 5.962081 3.567061 3.750193 3.634705 3.820347 1.835319 1.825021 0.000000 6.050026 6.067885 7.501611 5.963179 6.248381 5.471731 3.950043 7.750623 3.445876 3.445577 2.183352 2.182991 4.791879 1.095727 6.131878 5.961089 5.941544 8.085885 8.371085 8.132825 4.344203 4.349451 2.516387 2.516105 5.117417 5.237590 3.764529 0.000000 0.8526072 0.4546910 0.3645423 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= 174 174 174 174 174 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 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= 6786 NPrTT= 33746 LenC2= 6344 LenP2D= 20880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.07D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1011.51026276315 -1011.57594595352 -0.065683190372 -1011.90997709522 -0.334031141701 -1011.00809693796 0.901880157266 -1011.98894537592 -0.980848437961 -1012.08230784791 -0.093362471996 -1012.08496226555 -0.002654417636 -1012.08537799896 -0.000415733417 -1012.08553916713 -0.000161168168 -1012.08554391410 -0.000004746968 -1012.08548102235 0.000062891749 -1012.08548078840 0.000000233953 -1012.08548125964 -0.000000471240 -1012.08548134366 -0.000000084018 -1012.08548134995 -0.000000006291 -1012.08548135113 -0.000000001178 -1012.08548135116 -0.000000000035 -1012.08548135118 -0.000000000024 -1012.08548135 18 1.010117320123e+03 -4.482657035875e+03 1.408560241784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200202. IVT= 113998 IEndB= 113998 NGot= 2818572288 MDV= 2697144615 LenX= 2697144615 LenY= 2697113198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.50424017e-01 2.44408495e-01 9.65322511e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020577470 0.072368861 0.077194159 0.067542497 0.003853136 0.057771682 -0.140156084 -0.111547140 0.023043311 0.040064401 0.046364903 -0.169781832 0.009418446 -0.039221393 -0.008569540 -0.003903066 0.002778408 0.005437248 -0.007244904 -0.003967561 0.006081025 -0.000876775 -0.017358856 -0.004361877 0.003746319 -0.004755367 -0.007300259 -0.000593359 0.008829118 0.005940310 0.006740029 -0.003896015 -0.008868049 0.001336394 0.010283964 0.004543033 -0.001816097 0.031994439 0.025685696 0.010471712 0.007680867 -0.003748804 0.005424410 0.001876574 -0.006764543 -0.005167725 -0.005602436 -0.003853480 -0.005896585 0.000599262 0.004477819 -0.002113704 0.000536517 0.003962103 -0.005960392 0.001069621 -0.001372880 0.005226658 -0.004964104 0.000575453 -0.002084812 -0.006785363 -0.001669607 -0.004971915 -0.000120164 0.004199718 0.004387334 -0.002086791 -0.004723068 0.001316221 0.006072489 0.002910626 -0.004231174 0.001014679 -0.002962042 -0.000217742 -0.001048537 0.004074292 0.003553907 0.002287758 -0.000051486 0.005428538 0.003743132 -0.001869009 0.169781832 0.032708832 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1012.17249076528 -1012.17254823903 -0.000057473756 -1012.17254727987 0.000000959159 -1012.17254849173 -0.000001211854 -1012.17289238013 -0.000343888401 -1012.17289171218 0.000000667951 -1012.17289265563 -0.000000943453 -1012.17289300467 -0.000000349044 -1012.17289320407 -0.000000199395 -1012.17289321193 -0.000000007863 -1012.17289321472 -0.000000002790 -1012.17289321480 -0.000000000075 -1012.17289321482 -0.000000000020 -1012.17289321480 0.000000000015 -1012.17289321 14 1.008071643191e+03 -4.469728013148e+03 1.403844190606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200202. IVT= 113998 IEndB= 113998 NGot= 2818572288 MDV= 2697144615 LenX= 2697144615 LenY= 2697113198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.310714 -18.797272 -18.784928 -18.781578 -9.964349 -9.958496 -9.924870 -9.916359 -9.915731 -9.915364 -9.913364 -9.912785 -9.912325 -9.892841 -7.901689 -5.921592 -5.920036 -5.918749 -0.995985 -0.915420 -0.896998 -0.787159 -0.735996 -0.717458 -0.683210 -0.681812 -0.625555 -0.598873 -0.556362 -0.543537 -0.520559 -0.483644 -0.468747 -0.444037 -0.437274 -0.423621 -0.417245 -0.413292 -0.396078 -0.392592 -0.390585 -0.381062 -0.373847 -0.350733 -0.347898 -0.336897 -0.322505 -0.311137 -0.304861 -0.298732 -0.271189 -0.261016 -0.256461 -0.252325 -0.241112 -0.234925 -0.227821 -0.121582 -0.059927 -0.048344 -0.045868 -0.014799 0.013016 0.071345 0.079654 0.084368 0.096339 0.104255 0.109852 0.119641 0.123716 0.131170 0.138619 0.140684 0.146002 0.146506 0.160658 0.162714 0.182484 0.191502 0.194288 0.202707 0.205719 0.211987 0.224712 0.241665 0.249198 0.262121 0.266127 0.273031 0.292794 0.304659 0.317296 0.328139 0.335653 0.345181 0.349218 0.350507 0.359427 0.371819 0.382851 0.397160 0.398993 0.409248 0.413887 0.443364 0.449845 0.451480 0.476563 0.479904 0.498670 0.509124 0.541987 0.567004 0.581349 0.592082 0.595275 0.611812 0.630915 0.640006 0.642635 0.673482 0.685733 0.697427 0.722212 0.729681 0.747441 0.783949 0.805541 0.833654 0.861347 0.866821 0.901404 0.907936 0.924201 0.938039 0.959267 0.987808 1.014855 1.019133 1.048593 1.055709 1.075855 1.085768 1.099232 1.109790 1.132075 1.160505 1.174059 1.187664 1.227454 1.263612 1.308229 1.380894 1.392853 1.438198 1.503182 1.679214 5.035488 5.057925 5.090808 7.225256 22.308241 22.488078 22.510225 22.545205 22.549229 22.626886 22.636071 22.664640 22.673223 22.767603 41.387093 41.403612 41.498901 191.441577 121.098387 29.118423 29.118998 29.118652 15.960190 15.953590 15.955861 15.955938 15.956007 15.956072 15.954953 15.955877 15.954721 15.956108 18.407059 17.469515 17.475326 17.477192 2.581977 2.625962 2.873806 1.488387 1.773899 1.662571 1.584746 1.590809 1.485759 2.508058 1.428774 1.599801 1.556813 1.639112 1.034187 1.981655 1.644964 1.205786 1.294816 1.305169 1.606913 1.258713 1.575987 1.208823 1.482657 1.358830 1.224217 1.288162 1.134373 1.511118 1.446380 1.514291 2.259415 2.224037 2.191035 2.316620 2.149977 1.251600 1.322755 3.357958 3.015063 1.409902 1.417843 2.626813 2.892475 1.519217 1.493951 1.228887 1.477262 1.561044 1.184789 1.217843 1.137981 1.208309 1.148266 1.175865 1.206136 1.150698 1.281634 1.234702 1.060495 1.188703 1.256602 1.221086 1.364653 1.399739 1.473809 1.183529 1.266537 1.257296 1.289598 1.274206 1.374539 1.560212 1.701918 2.106374 1.662291 1.605020 1.589102 1.688207 1.749722 1.682538 1.937050 2.105320 1.796877 2.110802 2.123113 2.181878 1.774319 2.172718 2.244240 2.495736 2.226646 2.211337 1.999413 2.216601 2.325549 2.517845 2.019779 3.266028 2.438096 2.225407 2.155515 2.253602 2.485543 2.520511 2.656750 2.665126 2.457682 2.670064 2.646160 2.728487 2.881654 3.038555 2.951110 2.975310 2.933755 2.978520 2.925252 3.073955 3.130232 3.012884 2.725098 2.772557 2.835489 2.689865 2.717339 2.767353 2.777069 2.611716 2.703074 2.803194 2.874074 2.766564 3.211739 3.902940 2.950231 4.594971 3.124291 5.158035 13.843314 13.875921 13.822344 29.668116 57.408045 57.414414 57.394947 57.407877 57.406438 57.400390 57.382872 57.386934 57.393469 57.381439 105.857483 105.856711 105.844926 495.203814 1.008071643191D+03 PT6287.800S 2017-07-22T14:57:45.000+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 S O O O C C C C C C C C C C H H H H H H H H H H H H H H 1.208009 -0.478792 -0.538943 -0.539651 0.023643 -0.589653 0.499045 -0.698948 -0.426227 -0.403978 -0.229246 -0.231865 -0.769427 -0.244216 0.259990 0.216983 0.229996 0.237536 0.253634 0.214329 0.237899 0.243159 0.230519 0.229398 0.278231 0.275268 0.280201 0.233105 0.00000 -9.95850 -9.92487 -9.91636 -9.91573 -9.91536 -9.91336 -9.91279 -9.91233 -9.89284 -7.90169 -5.92159 -5.92004 -5.91875 -0.99598 -0.91542 -0.89700 -0.78716 -0.73600 -0.71746 -0.68321 -0.68181 -0.62555 -0.59887 -0.55636 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74109 1.22731 0.97807 1.00540 1.17100 0.52328 1.79651 1.79743 1.79571 0.20852 0.20987 0.20928 0.69937 0.69480 0.68066 0.31989 0.50732 0.37890 1.13270 0.85904 0.96434 0.96879 1.25084 1.03332 1.01905 0.45868 0.31533 0.41569 1.13289 0.85886 0.98435 1.01685 0.84394 1.20214 1.20740 0.28675 0.48914 0.48169 1.13288 0.85889 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0.51551 0.25143 0.51576 0.25486 0.50099 0.21884 0.49987 0.21276 0.49745 0.19142 0.51547 0.25151 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O C C C C C C C C C C H H H H H H H H H H H H H H 1.055593 -0.417781 -0.503996 -0.532080 0.007464 -0.571334 0.507564 -0.683433 -0.371847 -0.438206 -0.247103 -0.231108 -0.738031 -0.253875 0.258290 0.215571 0.218105 0.225632 0.241564 0.206445 0.241774 0.236638 0.233068 0.229386 0.280174 0.287367 0.311132 0.233027 0.00000 1.49396641e+00 2.88016962e-01 6.54479171e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7973 0.7321 1.6635 4.2098 -110.9237 -76.5271 -92.8487 4.3947 -4.1407 0.2556 -17.4905 16.9060 0.5844 4.3947 -4.1407 0.2556 158.2134 -12.2068 28.9329 22.5032 -5.6188 8.9754 49.4925 -4.0284 1.5587 0.1363 -2893.1024 -1195.2318 -613.2150 -16.3603 -173.5371 -144.6403 86.4610 -162.4953 93.6404 -578.0926 -521.9400 -299.3589 38.4945 -39.0713 -37.9297 0 -1012.1728932 3.089E-9 3.078E-5 -13.0037462,12.5692245,0.4345217,3.2673533,-3.0784834,0.1900569 C01 [X(C10H14O3S1)] 1.4939664 0.288017 0.6544792 @ 0.000145300 -0.000039983 0.000006910 -0.000051262 0.000043369 -0.000052962 -0.000147496 0.000031739 0.000060454 0.000053293 0.000007104 -0.000011553 0.000022162 0.000025159 -0.000009055 -0.000034979 -0.000020200 0.000004921 0.000028041 0.000031920 0.000050220 -0.000025263 -0.000001216 0.000027086 -0.000021675 -0.000026165 -0.000021805 -0.000017844 -0.000033981 -0.000022053 0.000000187 -0.000000709 -0.000000932 0.000004515 -0.000010702 -0.000016254 -0.000014775 0.000034614 0.000023573 0.000017608 0.000017997 0.000019648 -0.000011424 -0.000007802 0.000009956 0.000015663 0.000007401 -0.000001250 -0.000011993 -0.000010599 -0.000001908 -0.000012336 -0.000009671 -0.000008436 -0.000004139 -0.000014120 0.000001313 -0.000008605 0.000008183 -0.000008648 0.000005609 -0.000003642 0.000008636 0.000002592 0.000004453 -0.000004161 0.000011807 -0.000010583 0.000001639 0.000001385 -0.000004851 0.000002202 0.000024220 0.000003218 -0.000020404 0.000003671 -0.000009828 -0.000013177 0.000020998 -0.000001547 -0.000024577 0.000004742 -0.000009557 0.000000617 200.1701999999999 AuxInfo=1/0/N:8,13,14,11,12,9,10,6,5,7,3,4,2,1/E:(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.1,12.1/rA:28SOO1O1CCC3CC3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s5;s6;s5;s7;s7;s9;s10;s1;s11s12;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000148938 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H14O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1701999999999 0 1 AuxInfo=1/0/N:8,13,14,11,12,9,10,6,5,7,3,4,2,1/E:(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.1,12.1/rA:28SOO1O1CCC3CC3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s5;s6;s5;s7;s7;s9;s10;s1;s11s12;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24883.inp" -scrdir="/scratch/" chk=000148938-Freq.chk nprocshared=8 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 000148938 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000231 0.000062 0.072339 0.016525 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.150192e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1045.6392591357 176 404 176 57 57 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 0 200.1701999999999 AuxInfo=1/0/N:8,13,14,11,12,9,10,6,5,7,3,4,2,1/E:(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.1,12.1/rA:28SOO1O1CCC3CC3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s5;s6;s5;s7;s7;s9;s10;s1;s11s12;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.888321 0.000000 1.613719 2.851914 0.000000 1.626136 2.854318 2.809793 0.000000 2.844680 1.489576 3.938673 3.028671 0.000000 3.925997 2.445326 5.206993 4.070649 1.551789 0.000000 3.925214 2.936728 5.419463 3.990143 2.573224 1.521810 0.000000 3.823748 2.455085 4.436354 4.064801 1.534121 2.581553 3.942621 0.000000 4.003583 3.631004 5.610003 3.555625 3.185178 2.561188 1.420583 4.629185 0.000000 4.568665 3.568255 5.954776 4.970496 3.649224 2.554880 1.418225 4.933172 2.438005 0.000000 4.697660 4.662137 6.288750 4.257092 4.495639 3.862124 2.464582 5.985466 1.413043 2.819477 0.000000 5.191434 4.616042 6.601483 5.499094 4.838658 3.860054 2.465634 6.226311 2.822221 1.414491 2.443989 0.000000 1.896776 2.830474 2.874170 2.895914 3.961117 4.445151 3.841581 5.211345 3.910698 3.940845 4.085146 4.116795 0.000000 5.251166 5.084863 6.756774 5.193163 5.187914 4.376006 2.854322 6.677243 2.452333 2.451074 1.415450 1.414555 4.187678 0.000000 2.694801 2.115188 3.917734 2.276520 1.110743 2.187485 2.816252 2.182214 2.894912 4.084486 4.178279 5.079639 3.962891 5.122142 0.000000 4.760452 3.392373 6.039216 4.606146 2.152443 1.108922 2.174337 2.791352 2.864703 3.297381 4.207518 4.515574 5.419454 4.885394 2.500413 0.000000 4.456141 2.705670 5.554531 4.913265 2.171887 1.105716 2.166723 2.776800 3.466685 2.632495 4.630853 4.044953 4.846061 4.866538 3.090210 1.780521 0.000000 4.332804 2.696337 4.792914 4.889379 2.182572 2.848378 4.251341 1.104190 5.198564 4.982789 6.512990 6.343889 5.521658 7.008757 3.101705 3.179106 2.592845 0.000000 3.647811 2.723122 3.920784 3.884371 2.181585 3.533988 4.749382 1.103137 5.272785 5.752169 6.577502 6.970880 5.293412 7.331716 2.504546 3.790260 3.793733 1.788924 0.000000 4.709737 3.425184 5.414033 4.646427 2.182977 2.838875 4.267053 1.106233 4.842889 5.374956 6.250660 6.674279 6.091738 7.051023 2.551301 2.595188 3.119224 1.793538 1.791785 0.000000 4.007856 3.789569 5.571709 3.173038 3.056812 2.772397 2.184239 4.368458 1.096473 3.435941 2.171336 3.918613 4.347653 3.440268 2.437473 2.802689 3.836841 5.128513 4.909510 4.434565 0.000000 4.966041 3.674757 6.172961 5.615321 3.863866 2.751752 2.175277 4.916068 3.432112 1.096539 3.915997 2.177952 4.395869 3.442752 4.547035 3.541048 2.364793 4.720785 5.780998 5.408002 4.343815 0.000000 5.175575 5.429837 6.736758 4.450678 5.208029 4.735254 3.452798 6.671037 2.175310 3.915126 1.095673 3.439024 4.628644 2.181218 4.689273 4.959129 5.597785 7.312358 7.170870 6.872224 2.492486 5.011648 0.000000 5.957901 5.360727 7.251656 6.433183 5.729636 4.732397 3.454321 7.052963 3.918142 2.178491 3.439333 1.095943 4.680654 2.180503 6.070003 5.419448 4.721479 7.043519 7.804973 7.548025 5.014551 2.504742 4.348284 0.000000 2.441286 3.802441 3.079959 3.176772 4.890109 5.458735 4.787786 6.105715 4.625475 4.892745 4.584599 4.857154 1.099085 4.704105 4.731255 6.382236 5.923390 6.484469 6.061799 6.973505 4.975917 5.413509 4.916854 5.364761 0.000000 2.431478 2.867622 3.023522 3.767084 4.211686 4.622865 4.144794 5.317668 4.541807 3.974718 4.770522 4.235599 1.097910 4.629898 4.481568 5.687346 4.772895 5.408638 5.432693 6.285548 5.093150 4.163006 5.454670 4.604976 1.829578 0.000000 2.439340 2.957101 3.760699 2.993892 3.783948 3.931892 3.029215 5.208868 2.977310 3.100565 3.019102 3.143803 1.097700 3.105235 3.738321 4.848934 4.423041 5.564009 5.482150 5.962082 3.567062 3.750193 3.634705 3.820346 1.835318 1.825021 0.000000 6.050026 6.067885 7.501612 5.963179 6.248381 5.471731 3.950043 7.750623 3.445876 3.445578 2.183353 2.182991 4.791879 1.095727 6.131878 5.961089 5.941544 8.085885 8.371086 8.132825 4.344203 4.349452 2.516387 2.516105 5.117416 5.237590 3.764530 0.000000 C10H14O3S 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 0 200.1701999999999 AuxInfo=1/0/N:8,13,14,11,12,9,10,6,5,7,3,4,2,1/E:(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.1,12.1/rA:28SOO1O1CCC3CC3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s5;s6;s5;s7;s7;s9;s10;s1;s11s12;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8526072 0.4546910 0.3645423 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= 6786 NPrTT= 33746 LenC2= 6344 LenP2D= 20880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.07D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1011.57137686138 -1011.41321671129 0.158160150084 -1011.32379675483 0.089419956468 -1011.41290647430 -0.089109719475 -1012.08961009639 -0.676703622094 -1011.96680568990 0.122804406498 -1012.09886506940 -0.132059379507 -1012.17103349410 -0.072168424699 -1012.17254507749 -0.001511583391 -1012.17275392750 -0.000208850009 -1012.17276851655 -0.000014589049 -1012.17281227012 -0.000043753567 -1012.17281179674 0.000000473377 -1012.17281233964 -0.000000542899 -1012.17281260533 -0.000000265685 -1012.17281268559 -0.000000080262 -1012.17281269655 -0.000000010964 -1012.17281269741 -0.000000000853 -1012.17281269750 -0.000000000092 -1012.17281269751 -0.000000000014 -1012.17281270 20 1.008072147953e+03 -4.469728693191e+03 1.403844473406e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200494. IVT= 114290 IEndB= 114290 NGot= 2818572288 MDV= 2697144323 LenX= 2697144323 LenY= 2697112906 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 2818571828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094517. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.80D-15 1.15D-09 XBig12= 2.93D+02 6.79D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.80D-15 1.15D-09 XBig12= 2.07D+02 3.91D+00. 84 vectors produced by pass 2 Test12= 7.80D-15 1.15D-09 XBig12= 8.17D-01 1.33D-01. 84 vectors produced by pass 3 Test12= 7.80D-15 1.15D-09 XBig12= 3.29D-04 2.28D-03. 54 vectors produced by pass 4 Test12= 7.80D-15 1.15D-09 XBig12= 6.04D-08 4.31D-05. 6 vectors produced by pass 5 Test12= 7.80D-15 1.15D-09 XBig12= 4.13D-12 1.93D-07. 3 vectors produced by pass 6 Test12= 7.80D-15 1.15D-09 XBig12= 7.80D-16 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 399 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.851 -16.876 142.300 -4.104 -1.477 125.126 271.134 -22.193 268.739 0.525 -18.171 314.004 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1098.300S 2017-07-22T15:00:16.000+02:00 -88.31070 -18.79725 -18.78490 -18.78158 -9.96436 -9.95850 -9.92486 -9.91635 -9.91572 -9.91535 -9.91336 -9.91279 -9.91231 -9.89285 -7.90168 -5.92158 -5.92003 -5.91874 -0.99598 -0.91542 -0.89699 -0.78716 -0.73600 -0.71746 -0.68321 -0.68181 -0.62556 -0.59887 -0.55636 -0.54353 -0.52056 -0.48364 -0.46875 -0.44403 -0.43727 -0.42362 -0.41725 -0.41329 -0.39608 -0.39260 -0.39059 -0.38106 -0.37385 -0.35073 -0.34790 -0.33690 -0.32250 -0.31114 -0.30486 -0.29873 -0.27118 -0.26101 -0.25645 -0.25231 -0.24111 -0.23492 -0.22780 -0.12158 -0.05993 -0.04833 -0.04586 -0.01479 0.01303 0.07137 0.07966 0.08437 0.09633 0.10425 0.10986 0.11964 0.12371 0.13117 0.13861 0.14068 0.14599 0.14650 0.16066 0.16271 0.18249 0.19149 0.19429 0.20271 0.20571 0.21201 0.22473 0.24167 0.24918 0.26212 0.26615 0.27302 0.29282 0.30466 0.31730 0.32816 0.33574 0.34519 0.34920 0.35057 0.35940 0.37181 0.38284 0.39718 0.39899 0.40926 0.41400 0.44341 0.44983 0.45150 0.47656 0.47989 0.49867 0.50916 0.54198 0.56698 0.58132 0.59205 0.59527 0.61181 0.63093 0.63999 0.64264 0.67348 0.68572 0.69741 0.72220 0.72968 0.74742 0.78395 0.80557 0.83365 0.86134 0.86682 0.90141 0.90794 0.92421 0.93804 0.95925 0.98779 1.01486 1.01914 1.04858 1.05570 1.07585 1.08578 1.09923 1.10980 1.13207 1.16050 1.17405 1.18765 1.22746 1.26363 1.30822 1.38091 1.39287 1.43820 1.50318 1.67923 5.03551 5.05796 5.09083 7.22527 22.30825 22.48807 22.51021 22.54521 22.54923 22.62689 22.63607 22.66464 22.67323 22.76761 41.38712 41.40362 41.49892 191.44159 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O C C C C C C C C C C H H H H H H H H H H H H H H 1.055837 -0.417906 -0.504028 -0.532232 0.007472 -0.571328 0.507720 -0.683410 -0.371657 -0.438482 -0.247136 -0.231088 -0.738063 -0.253918 0.258282 0.215580 0.218118 0.225647 0.241571 0.206471 0.241694 0.236694 0.233098 0.229380 0.280180 0.287368 0.311094 0.233045 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 S O O O C C C C C C C C C C 1.055837 -0.417906 -0.504028 -0.532232 0.265754 -0.137630 0.507720 -0.009722 -0.129964 -0.201788 -0.014038 -0.001709 0.140579 -0.020874 0.00000 1.58713375e+00 1.75145454e-01 -4.39284785e-01 1.45850767e+02 -1.68764322e+01 1.42300326e+02 -4.10385940e+00 -1.47688972e+00 1.25125701e+02 -13.1118 -8.4127 -0.0016 -0.0006 0.0017 10.5084 29.4260 40.7817 46.1527 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 29.1956 40.5772 46.0394 67.1333 99.2505 142.3570 166.5685 174.6529 186.0222 200.8223 229.4764 262.7186 302.9914 326.4037 334.3535 350.4488 399.2836 403.3494 408.7550 493.6907 553.6988 588.9675 592.2048 617.0238 704.4808 748.1091 791.6321 807.0658 829.6846 856.6211 893.8301 901.1895 915.2231 928.0890 978.3997 987.3057 990.4984 994.9924 1025.2980 1029.4041 1038.5962 1072.0402 1106.9458 1130.7586 1171.9133 1190.0239 1198.5228 1214.9905 1284.8055 1315.4493 1319.0115 1331.5776 1345.1187 1380.5837 1388.4238 1411.4974 1413.0969 1438.2481 1455.1325 1464.3728 1474.4285 1484.9263 1590.7616 1612.7914 2967.7903 2981.1442 2987.8875 3034.6628 3049.1895 3083.7796 3100.7499 3121.7746 3126.3343 3137.6746 3148.3596 3164.6530 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