Gaussian 09 GINC-KIMIK2031 CBGUSER 000167267 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 202.18779999999992 0 1 AuxInfo=1/0/N:9,11,8,12,10,7,5,6,3,4,1,2/CRV:4.3,5.3,8.1,10.1/rA:21SSOO1OO1NCCC3CC3HHHHHHHHH/rB:s1;;;;;;s7;s1s8;s3s4s8;s2;s5s6s11;s8;s9;s9;s7;s7;s11;s11;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19519.inp" -scrdir="/scratch/" chk=000167267.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 000167267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 2 0 0 0 0 0 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 (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 1 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 11 11 11 2 9 11 10 20 10 12 21 12 8 16 17 9 10 13 14 15 12 18 19 2.0543 1.8214 1.8089 1.357 0.981 1.2255 1.357 0.981 1.2245 1.4643 1.0196 1.0193 1.5298 1.5173 1.0944 1.096 1.0963 1.5017 1.0943 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 10 12 8 8 16 7 7 7 9 9 10 1 1 1 8 8 14 3 3 4 2 2 2 12 12 18 5 5 6 1 2 3 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 9 11 20 21 16 17 17 9 10 13 10 13 13 8 14 15 14 15 15 4 8 8 12 18 19 18 19 19 6 11 11 101.3937 101.7731 111.9089 111.9104 109.6254 109.6011 106.1408 110.0114 107.5254 106.6125 112.2588 111.2176 108.9904 111.9605 108.9027 106.8425 111.3044 110.5801 107.0285 122.8116 113.7934 123.3734 109.4112 108.8004 111.0103 108.9926 108.3813 110.2159 123.2946 112.7232 123.978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 2 2 2 1 1 1 20 20 21 21 16 16 16 17 17 17 7 7 7 10 10 10 13 13 13 7 7 9 9 13 13 2 2 18 18 19 19 1 1 1 1 2 2 2 3 3 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 2 9 9 9 11 11 11 10 10 12 12 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 11 8 14 15 12 18 19 4 8 6 11 9 10 13 9 10 13 1 14 15 1 14 15 1 14 15 3 4 3 4 3 4 5 6 5 6 5 6 89.9982 59.9995 -63.5154 -178.7975 179.9985 61.0208 -60.4311 0.5976 178.962 -0.276 -179.5552 174.0727 -63.396 53.3688 57.9509 -179.5178 -62.753 178.9565 -58.891 59.9369 59.2641 -178.5833 -59.7555 -63.1529 58.9997 177.8275 117.8088 -63.8373 -121.0595 57.2944 2.6109 -179.0353 -150.8441 29.8824 -31.9855 148.741 87.9795 -91.294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 126 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 21 21 21 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= 4851 NPrTT= 23713 LenC2= 4299 LenP2D= 13668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.68D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00105 0.00195 0.00331 0.00435 0.00804 0.01987 0.02229 0.02248 0.02539 0.04173 0.04399 0.04593 0.05209 0.05531 0.05651 0.06299 0.06678 0.07302 0.10890 0.11575 0.13419 0.14043 0.14464 0.16019 0.16103 0.16143 0.16277 0.17406 0.18235 0.20926 0.22186 0.22956 0.24863 0.25108 0.25223 0.25299 0.25757 0.26293 0.27121 0.29656 0.31854 0.32584 0.34079 0.34160 0.34326 0.34396 0.34819 0.37502 0.44399 0.44490 0.50567 0.51220 0.51506 0.53505 0.93031 0.93121 RFO step: Lambda=-1.18993371D-08. 1 2 3 0.00197603 0.00000131 0.00000000 0.00000061 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 4.30621 3.58057 3.58378 2.65232 1.88090 2.35445 2.64610 1.88213 2.35864 2.79174 1.93644 1.93563 2.90825 2.89401 2.11260 2.08140 2.08350 2.86163 2.08158 2.08350 1.73363 1.70609 1.91256 1.91097 1.98356 1.97892 1.96852 1.91342 1.89506 1.98260 1.92166 1.89319 1.85700 1.96389 1.88169 1.84073 1.92786 1.93813 1.90850 2.13521 1.92485 2.22313 1.90666 1.90927 1.91886 1.92229 1.91726 1.88946 2.14475 1.92166 2.21678 1.60917 1.39490 -0.73529 -2.77283 -3.09845 1.07933 -0.99332 0.00123 3.14131 -0.00553 3.13765 -2.84226 -0.74223 1.31992 1.16252 -3.02064 -0.95849 -2.91276 -0.80892 1.31160 1.28665 -2.89269 -0.77217 -0.73887 1.36497 -2.79770 0.94892 -2.19428 3.04384 -0.09936 -1.19122 1.94876 -3.11908 0.02418 -1.02165 2.12160 1.05799 -2.08194 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 0.00015 0.00009 -0.00001 0.00000 0.00000 0.00004 0.00000 -0.00002 0.00005 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00005 0.00005 0.00001 -0.00001 0.00002 0.00012 0.00000 0.00003 -0.00011 -0.00001 -0.00005 -0.00001 0.00014 -0.00008 -0.00013 0.00011 0.00001 0.00005 0.00004 -0.00001 0.00003 -0.00002 0.00002 -0.00003 -0.00004 0.00003 -0.00001 0.00003 0.00000 -0.00005 0.00006 0.00045 0.00141 0.00154 0.00150 -0.00071 -0.00074 -0.00073 0.00007 0.00015 0.00010 0.00005 0.00056 0.00046 0.00055 0.00042 0.00031 0.00041 -0.00070 -0.00092 -0.00082 -0.00055 -0.00077 -0.00068 -0.00069 -0.00091 -0.00082 -0.00005 0.00003 -0.00011 -0.00003 -0.00007 0.00002 0.00024 0.00018 0.00023 0.00017 0.00028 0.00022 0.00004 0.00005 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00002 -0.00006 0.00004 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00007 -0.00001 0.00000 -0.00001 0.00003 0.00006 0.00012 -0.00004 -0.00001 0.00002 -0.00003 -0.00002 0.00008 -0.00007 -0.00004 0.00011 -0.00001 -0.00004 0.00005 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00010 0.00015 0.00024 0.00014 0.00017 0.00019 0.00019 0.00004 0.00002 -0.00002 -0.00003 0.00001 -0.00006 0.00005 -0.00025 -0.00032 -0.00021 0.00008 -0.00002 0.00002 0.00014 0.00004 0.00008 0.00007 -0.00003 0.00001 0.00005 0.00003 -0.00002 -0.00005 -0.00001 -0.00004 -0.00010 -0.00010 -0.00012 -0.00012 -0.00013 -0.00013 -0.00022 0.00019 0.00009 -0.00004 0.00000 0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00004 -0.00004 -0.00008 0.00006 -0.00003 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00012 0.00004 0.00002 -0.00002 0.00005 0.00018 0.00013 -0.00001 -0.00012 0.00001 -0.00008 -0.00003 0.00022 -0.00016 -0.00017 0.00022 0.00000 0.00002 0.00010 -0.00001 0.00007 -0.00005 0.00002 -0.00004 -0.00001 0.00002 -0.00002 0.00003 0.00001 -0.00006 0.00005 0.00055 0.00156 0.00178 0.00164 -0.00054 -0.00055 -0.00055 0.00011 0.00017 0.00008 0.00002 0.00057 0.00040 0.00060 0.00017 0.00000 0.00020 -0.00062 -0.00094 -0.00080 -0.00041 -0.00073 -0.00060 -0.00062 -0.00094 -0.00081 0.00000 0.00006 -0.00013 -0.00008 -0.00008 -0.00002 0.00015 0.00008 0.00012 0.00005 0.00016 0.00009 4.30600 3.58076 3.58387 2.65228 1.88091 2.35446 2.64615 1.88213 2.35863 2.79174 1.93640 1.93559 2.90817 2.89407 2.11256 2.08140 2.08347 2.86164 2.08158 2.08351 1.73375 1.70613 1.91257 1.91095 1.98361 1.97910 1.96865 1.91341 1.89494 1.98261 1.92158 1.89316 1.85722 1.96374 1.88152 1.84095 1.92786 1.93814 1.90860 2.13520 1.92491 2.22308 1.90669 1.90923 1.91884 1.92231 1.91724 1.88948 2.14475 1.92160 2.21683 1.60972 1.39646 -0.73351 -2.77120 -3.09899 1.07878 -0.99387 0.00134 3.14147 -0.00545 3.13767 -2.84169 -0.74183 1.32052 1.16269 -3.02064 -0.95829 -2.91338 -0.80986 1.31079 1.28624 -2.89343 -0.77277 -0.73949 1.36402 -2.79851 0.94892 -2.19422 3.04370 -0.09944 -1.19130 1.94874 -3.11893 0.02426 -1.02153 2.12166 1.05815 -2.08185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000008 0.005321 0.001976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.958958e-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 1 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 11 11 11 2 9 11 10 20 10 12 21 12 8 16 17 9 10 13 14 15 12 18 19 2.2788 1.8948 1.8965 1.4035 0.9953 1.2459 1.4003 0.996 1.2481 1.4773 1.0247 1.0243 1.539 1.5314 1.1179 1.1014 1.1025 1.5143 1.1015 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 10 12 8 8 16 7 7 7 9 9 10 1 1 1 8 8 14 3 3 4 2 2 2 12 12 18 5 5 6 1 2 3 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 9 11 20 21 16 17 17 9 10 13 10 13 13 8 14 15 14 15 15 4 8 8 12 18 19 18 19 19 6 11 11 99.3296 97.7518 109.5815 109.4904 113.6495 113.3839 112.7877 109.6309 108.579 113.5944 110.1029 108.4718 106.3981 112.5227 107.8128 105.4659 110.4581 111.0466 109.349 122.3383 110.2856 127.376 109.2437 109.3933 109.9424 110.1388 109.8508 108.258 122.8849 110.1029 127.0121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 2 2 2 1 1 1 20 20 21 21 16 16 16 17 17 17 7 7 7 10 10 10 13 13 13 7 7 9 9 13 13 2 2 18 18 19 1 1 1 1 2 2 2 3 3 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 2 9 9 9 11 11 11 10 10 12 12 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 11 8 14 15 12 18 19 4 8 6 11 9 10 13 9 10 13 1 14 15 1 14 15 1 14 15 3 4 3 4 3 4 5 6 5 6 5 92.1986 79.922 -42.1292 -158.8717 -177.5284 61.8413 -56.9129 0.0704 179.9837 -0.3166 179.7741 -162.8494 -42.5264 75.6256 66.6073 -173.0697 -54.9177 -166.8891 -46.348 75.1489 73.7197 -165.7391 -44.2422 -42.3342 78.2069 -160.2962 54.3694 -125.7228 174.3991 -5.6931 -68.2521 111.6558 -178.7101 1.3852 -58.5365 121.5588 60.6185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.18779999999992 AuxInfo=1/0/N:9,11,8,12,10,7,5,6,3,4,1,2/CRV:4.3,5.3,8.1,10.1/rA:21SSOO1OO1NCCC3CC3HHHHHHHHH/rB:s1;;;;;;s7;s1s8;s3s4s8;s2;s5s6s11;s8;s9;s9;s7;s7;s11;s11;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.054264 0.000000 3.695630 3.906051 0.000000 3.692754 4.907131 2.268358 0.000000 5.338307 3.886959 7.704128 8.653191 0.000000 4.881158 2.950679 6.164804 7.514888 2.272688 0.000000 4.092609 4.629259 3.374554 2.943852 7.646113 6.365646 0.000000 2.782438 3.323769 2.409361 2.418624 6.711134 5.466042 1.464271 0.000000 1.821428 3.002655 3.514574 3.027214 6.089077 5.359492 2.453061 1.529802 0.000000 3.187624 3.961901 1.356991 1.225473 7.715130 6.408408 2.405078 1.517314 2.530025 0.000000 3.001404 1.808882 5.607219 6.315970 2.381368 2.410428 5.526693 4.474702 3.750969 5.446877 0.000000 4.380011 2.707935 6.407492 7.462801 1.356964 1.224527 6.444587 5.479697 5.031609 6.465792 1.501744 0.000000 3.022312 2.819886 2.430266 3.275044 6.088125 4.591360 2.063491 1.094363 2.179385 2.140223 4.020469 4.787620 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74111 1.22725 0.97877 1.00708 1.08509 0.89993 1.79759 1.80077 1.79701 0.21043 0.20999 0.21132 0.69454 0.73350 0.67908 0.59213 0.69297 0.55573 0.74113 1.22722 0.97895 1.00717 1.08948 0.92232 1.79104 1.79401 1.80991 0.21153 0.21139 0.20883 0.61031 0.64277 0.85028 0.39951 0.54955 0.85534 1.13230 0.85942 0.95390 0.86296 1.21275 1.12779 1.13452 0.43018 0.32794 0.34701 1.13250 0.85917 0.97801 0.83377 1.07187 1.16997 1.15036 0.25646 0.36594 0.37876 1.13229 0.85944 0.95365 0.86235 1.00221 1.21397 1.26034 0.18696 0.42160 0.49801 1.13251 0.85918 0.97772 0.83896 1.30901 1.06826 1.01472 0.44896 0.20760 0.35318 1.15941 0.83095 0.84486 0.81625 1.08980 1.06900 0.90061 0.35700 0.32460 0.15355 1.17428 0.81414 0.73444 0.56438 0.88686 0.92311 0.81654 0.06528 0.12009 0.04565 1.17427 0.81412 0.71858 0.78034 0.91985 0.90889 0.85036 0.27971 0.18092 0.14919 1.17459 0.81392 0.81187 0.20294 0.85376 0.78467 0.82246 0.11927 0.08665 0.14380 1.17416 0.81418 0.71943 0.77979 0.85533 0.91516 0.95597 0.10531 0.17258 0.25731 1.17458 0.81405 0.81215 0.16475 0.84409 0.87657 0.74507 0.06968 0.09928 0.14889 0.51707 0.20744 0.51284 0.21687 0.50408 0.16599 0.50889 0.22135 0.50961 0.22627 0.50554 0.18723 0.50684 0.20094 0.47689 0.13895 0.47545 0.13693 3.0523 -0.1888 -2.0098 3.6595 -82.5699 -87.6145 -79.7671 12.5778 -2.1725 -3.3276 0.7473 -4.2974 3.5501 12.5778 -2.1725 -3.3276 151.1442 -24.3499 -46.3168 -32.8187 -63.8455 -4.0760 -15.5424 -22.0144 -7.6532 0.0806 -3051.2936 -518.3535 -466.1550 54.4408 -130.5774 27.7511 -42.5619 -29.7752 -28.4520 -676.6691 -642.8316 -157.8736 -33.5753 -19.4376 54.3786 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.18779999999992 AuxInfo=1/0/N:9,11,8,12,10,7,5,6,3,4,1,2/CRV:4.3,5.3,8.1,10.1/rA:21SSOO1OO1NCCC3CC3HHHHHHHHH/rB:s1;;;;;;s7;s1s8;s3s4s8;s2;s5s6s11;s8;s9;s9;s7;s7;s11;s11;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278751 0.000000 4.661223 5.727595 0.000000 3.317701 5.162175 2.322305 0.000000 5.530587 4.063287 9.422997 8.683688 0.000000 5.133650 2.997908 8.363730 8.077095 2.327321 0.000000 4.167357 4.794974 2.782091 3.488463 7.663910 6.894153 0.000000 2.862252 3.755250 2.409503 2.492830 7.113558 6.286180 1.477324 0.000000 1.894754 3.191035 3.754489 2.855738 6.096155 5.717706 2.465482 1.538980 0.000000 3.392750 4.785638 1.403548 1.245922 8.380534 7.561173 2.443255 1.531446 2.516730 0.000000 3.155162 1.896455 7.196690 6.342808 2.389868 2.475188 5.761843 4.955841 3.920683 6.099081 0.000000 4.571467 2.789749 8.271456 7.684047 1.400258 1.248137 6.693871 6.047452 5.199882 7.303731 1.514309 0.000000 2.881469 3.181498 2.698708 3.113158 6.822220 5.670151 2.180453 1.117938 2.169903 2.135831 4.680515 5.621543 0.000000 2.465777 3.069875 4.560739 3.933340 5.357914 5.112952 2.622298 2.183241 1.101428 3.466127 3.416570 4.555521 2.632870 0.000000 2.433071 4.145748 3.967311 2.637031 6.742677 6.641957 2.858671 2.191524 1.102540 2.657966 4.634787 5.995331 3.078584 1.798175 0.000000 4.959423 5.570991 2.364989 3.709212 8.594657 7.671386 1.024720 2.108807 3.371716 2.574266 6.687236 7.572727 2.628565 3.635127 3.693823 0.000000 4.437467 4.634041 3.702157 4.398208 7.114147 6.337468 1.024291 2.105425 2.768966 3.365434 5.432509 6.188613 2.502268 2.507335 3.322449 1.706542 0.000000 3.250582 2.489418 7.696001 6.550580 2.649316 3.183916 6.490253 5.547828 4.381696 6.508582 1.101526 2.157568 5.334774 4.052688 4.934910 7.422466 6.278805 0.000000 3.205162 2.497691 7.030499 6.150978 2.661441 3.170146 5.283643 4.672109 3.492302 5.891658 1.102542 2.154675 4.618348 2.786807 4.082924 6.266834 4.905219 1.786041 0.000000 5.222459 6.475619 0.995332 2.406342 10.242618 9.210529 3.697696 3.283467 4.482123 1.974090 7.961339 9.094055 3.591083 5.378365 4.540117 3.240828 4.654153 8.373103 7.821612 0.000000 6.417725 4.759806 10.152663 9.547679 0.995981 2.412727 8.352799 7.867038 6.946304 9.177405 3.263485 1.970618 7.502626 6.173179 7.642250 9.249661 7.732846 3.566246 3.575666 10.998051 0.000000 1.6221779 0.2550111 0.2432062 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 149 149 149 149 149 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 23713 LenC2= 4159 LenP2D= 13146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.66D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 147 147 147 147 147 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1346.51890155921 -1345.91130447791 0.607597081304 -1346.69513945407 -0.783834976157 -1346.83807260565 -0.142933151583 -1346.84802825129 -0.009955645638 -1346.85771885741 -0.009690606122 -1346.86031512643 -0.002596269014 -1346.86051650229 -0.000201375869 -1346.86056042916 -0.000043926865 -1346.86056393147 -0.000003502310 -1346.86073540109 -0.000171469621 -1346.86073546525 -0.000000064163 -1346.86073551047 -0.000000045218 -1346.86073557703 -0.000000066560 -1346.86073560074 -0.000000023711 -1346.86073560114 -0.000000000402 -1346.86073560119 -0.000000000042 -1346.86073560120 -0.000000000013 -1346.86073560 18 1.343423170681e+03 -5.044733859143e+03 1.424496415962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20088309e+00 -7.42907859e-02 -7.90714071e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.032103952 0.050067940 0.034220072 0.019174995 -0.068664265 0.001663491 0.018723966 -0.025721164 -0.002029727 -0.031517402 0.019681171 0.011064770 0.015460255 0.024904050 0.006708962 -0.002028668 -0.041174775 -0.011366310 -0.008127083 0.005771777 -0.014138719 0.005592546 -0.011157145 -0.006981093 -0.011530491 -0.000574875 -0.014954708 0.013283212 0.014842235 -0.006266147 0.023465576 0.019345328 -0.000251412 -0.014581228 0.012417109 0.002890564 0.013277620 -0.004043488 0.013143819 0.003028233 -0.001602928 -0.005937633 -0.005449489 0.001584802 0.002684445 -0.010354846 -0.006942922 -0.001874267 0.004554201 0.008545386 -0.007923362 0.001501430 0.006982046 -0.001118769 -0.001466491 0.005279690 -0.004497037 -0.008589389 -0.000935164 0.008310270 0.007687004 -0.008604809 -0.003347210 0.068664265 0.017274927 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1346.89471551599 -1346.89472468939 -0.000009173400 -1346.89472434447 0.000000344914 -1346.89472479302 -0.000000448544 -1346.89472480045 -0.000000007433 -1346.89472480807 -0.000000007617 -1346.89472480849 -0.000000000423 -1346.89472480854 -0.000000000051 -1346.89472480856 -0.000000000019 -1346.89472481 9 1.342294672701e+03 -4.954761653906e+03 1.380341297504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 -88.115390 -88.110788 -18.828974 -18.825466 -18.788163 -18.782923 -13.993354 -10.061431 -10.050779 -9.966706 -9.957062 -9.939934 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74116 1.22716 0.97995 1.00702 1.09427 0.91151 1.79383 1.80275 1.79472 0.21209 0.21080 0.21222 0.62820 0.74327 0.64010 0.59056 0.79106 0.55218 0.74117 1.22715 0.98000 1.00724 1.09566 0.92431 1.78943 1.79155 1.81001 0.21292 0.21288 0.20954 0.56984 0.59402 0.84172 0.47201 0.55126 0.90777 1.13236 0.85939 0.95248 0.89213 1.05246 1.17914 1.21509 0.27437 0.42002 0.45444 1.13256 0.85913 0.97994 0.85211 1.23775 1.08631 1.04724 0.41633 0.32605 0.27651 1.13238 0.85938 0.95585 0.88647 1.02932 1.18163 1.23163 0.24548 0.41222 0.47392 1.13257 0.85912 0.98143 0.85149 1.26155 1.05828 1.04698 0.43286 0.21732 0.37782 1.15929 0.83120 0.82849 0.79326 0.98166 1.20593 0.89277 0.22003 0.54316 0.16918 1.17437 0.81411 0.73698 0.55052 0.87244 0.92563 0.79602 0.05603 0.13957 0.01980 1.17439 0.81413 0.72083 0.78195 0.89207 0.91301 0.82242 0.23516 0.19894 0.16774 1.17471 0.81395 0.81479 0.22568 0.83617 0.75552 0.82051 0.10864 0.09453 0.13521 1.17427 0.81420 0.71759 0.79908 0.83438 0.88549 0.95050 0.11814 0.16446 0.25389 1.17469 0.81405 0.81421 0.19954 0.84146 0.84045 0.73740 0.08716 0.07351 0.15391 0.50630 0.23227 0.50875 0.21580 0.50354 0.19355 0.49389 0.19629 0.50073 0.21790 0.50087 0.18900 0.50184 0.20507 0.47047 0.14489 0.47085 0.14395 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S O O O O N C C C C C H H H H H H H H H 0.067131 0.061524 -0.431881 -0.213922 -0.408279 -0.219438 -0.624972 -0.085466 -0.720621 0.220292 -0.711992 0.263622 0.261428 0.275449 0.302904 0.309812 0.281364 0.310121 0.293084 0.384638 0.385202 0.00000 6.60163243e-02 1.16649462e-01 -1.07840784e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1678 0.2965 -2.7410 2.7621 -66.6735 -91.3391 -85.9407 14.7908 -1.1658 -0.9029 14.6443 -10.0214 -4.6229 14.7908 -1.1658 -0.9029 -12.7389 -8.9292 -54.3380 -36.0893 -16.1552 -26.4029 -1.4019 -14.4104 -9.3403 2.8118 -3136.0037 -412.3438 -525.3145 195.4824 -183.6186 -85.3594 -49.4350 46.7432 -24.3750 -907.5562 -798.5644 -161.4961 -57.2627 14.1045 20.0238 0 -1346.8947248 8.947E-9 1.329E-5 10.8876718,-7.4506456,-3.4370262,10.9965987,-0.8667583,-0.671292 C01 [X(C5H9N1O4S2)] 0.0660163 0.1166495 -1.0784078 @ 0.000030749 -0.000020887 0.000002354 -0.000023970 0.000019015 0.000010369 0.000015174 0.000017890 0.000019297 -0.000000506 0.000016637 0.000012757 -0.000001021 0.000003331 -0.000003429 0.000003093 -0.000009011 0.000005586 0.000002054 -0.000030560 -0.000012340 0.000028997 -0.000007819 0.000024368 -0.000032971 0.000004606 -0.000014783 -0.000031835 -0.000013186 -0.000022115 0.000005116 0.000004366 0.000002975 0.000000681 -0.000000791 -0.000012711 0.000010761 0.000010853 -0.000004594 0.000006058 -0.000007579 -0.000002933 -0.000002207 -0.000002106 -0.000012931 0.000003633 0.000008293 0.000014523 -0.000012635 -0.000001419 0.000006947 0.000001716 0.000007762 -0.000005955 0.000001219 0.000000834 -0.000009446 -0.000004784 0.000004011 0.000008056 0.000000677 -0.000004240 -0.000005996 202.18779999999992 AuxInfo=1/0/N:9,11,8,12,10,7,5,6,3,4,1,2/CRV:4.3,5.3,8.1,10.1/rA:21SSOO1OO1NCCC3CC3HHHHHHHHH/rB:s1;;;;;;s7;s1s8;s3s4s8;s2;s5s6s11;s8;s9;s9;s7;s7;s11;s11;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000167267 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H9NO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.18779999999992 0 1 AuxInfo=1/0/N:9,11,8,12,10,7,5,6,3,4,1,2/CRV:4.3,5.3,8.1,10.1/rA:21SSOO1OO1NCCC3CC3HHHHHHHHH/rB:s1;;;;;;s7;s1s8;s3s4s8;s2;s5s6s11;s8;s9;s9;s7;s7;s11;s11;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20470.inp" -scrdir="/scratch/" chk=000167267-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 000167267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 2 0 0 0 0 0 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 (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| 0.000136 0.000041 0.066962 0.023294 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.268934e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 885.2309614030 154 348 154 55 55 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 21 21 21 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 0 202.18779999999992 AuxInfo=1/0/N:9,11,8,12,10,7,5,6,3,4,1,2/CRV:4.3,5.3,8.1,10.1/rA:21SSOO1OO1NCCC3CC3HHHHHHHHH/rB:s1;;;;;;s7;s1s8;s3s4s8;s2;s5s6s11;s8;s9;s9;s7;s7;s11;s11;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278750 0.000000 4.661223 5.727594 0.000000 3.317702 5.162176 2.322305 0.000000 5.530587 4.063287 9.422996 8.683688 0.000000 5.133650 2.997909 8.363730 8.077095 2.327321 0.000000 4.167357 4.794974 2.782090 3.488463 7.663910 6.894154 0.000000 2.862252 3.755249 2.409503 2.492830 7.113558 6.286180 1.477324 0.000000 1.894753 3.191034 3.754488 2.855739 6.096154 5.717705 2.465483 1.538980 0.000000 3.392750 4.785637 1.403548 1.245921 8.380534 7.561173 2.443255 1.531446 2.516730 0.000000 3.155162 1.896455 7.196690 6.342808 2.389868 2.475188 5.761844 4.955842 3.920683 6.099081 0.000000 4.571466 2.789749 8.271455 7.684047 1.400258 1.248138 6.693871 6.047451 5.199881 7.303730 1.514308 0.000000 2.881470 3.181497 2.698708 3.113158 6.822220 5.670151 2.180453 1.117938 2.169903 2.135831 4.680515 5.621543 0.000000 2.465777 3.069875 4.560739 3.933341 5.357913 5.112953 2.622298 2.183241 1.101429 3.466126 3.416570 4.555520 2.632870 0.000000 2.433071 4.145748 3.967311 2.637031 6.742677 6.641958 2.858670 2.191524 1.102540 2.657965 4.634788 5.995331 3.078584 1.798175 0.000000 4.959423 5.570990 2.364988 3.709212 8.594656 7.671386 1.024719 2.108806 3.371716 2.574265 6.687236 7.572726 2.628565 3.635126 3.693822 0.000000 4.437467 4.634040 3.702156 4.398208 7.114146 6.337468 1.024291 2.105424 2.768965 3.365433 5.432509 6.188613 2.502267 2.507334 3.322448 1.706542 0.000000 3.250582 2.489419 7.696001 6.550581 2.649316 3.183917 6.490254 5.547828 4.381695 6.508582 1.101526 2.157567 5.334774 4.052689 4.934910 7.422466 6.278804 0.000000 3.205162 2.497692 7.030498 6.150978 2.661441 3.170146 5.283644 4.672109 3.492302 5.891658 1.102543 2.154675 4.618348 2.786808 4.082924 6.266834 4.905219 1.786041 0.000000 5.222460 6.475619 0.995333 2.406342 10.242618 9.210530 3.697697 3.283467 4.482123 1.974091 7.961339 9.094055 3.591084 5.378366 4.540117 3.240829 4.654154 8.373103 7.821613 0.000000 6.417725 4.759806 10.152662 9.547679 0.995981 2.412727 8.352800 7.867038 6.946303 9.177404 3.263485 1.970619 7.502626 6.173179 7.642250 9.249660 7.732846 3.566246 3.575666 10.998051 0.000000 C5H9NO4S2 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 0 202.18779999999992 AuxInfo=1/0/N:9,11,8,12,10,7,5,6,3,4,1,2/CRV:4.3,5.3,8.1,10.1/rA:21SSOO1OO1NCCC3CC3HHHHHHHHH/rB:s1;;;;;;s7;s1s8;s3s4s8;s2;s5s6s11;s8;s9;s9;s7;s7;s11;s11;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 1.6221779 0.2550111 0.2432062 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= 4851 NPrTT= 23713 LenC2= 4159 LenP2D= 13146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.66D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 147 147 147 147 147 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1346.56114907715 -1346.02250567923 0.538643397918 -1346.74938663601 -0.726880956782 -1346.87218440413 -0.122797768123 -1346.88123704096 -0.009052636824 -1346.89092940803 -0.009692367070 -1346.89446135455 -0.003531946521 -1346.89471823674 -0.000256882194 -1346.89476106980 -0.000042833058 -1346.89476652609 -0.000005456292 -1346.89469628375 0.000070242343 -1346.89469616911 0.000000114638 -1346.89469639083 -0.000000221723 -1346.89469651111 -0.000000120272 -1346.89469652806 -0.000000016950 -1346.89469652904 -0.000000000981 -1346.89469652916 -0.000000000120 -1346.89469652917 -0.000000000014 -1346.89469653 18 1.342294806436e+03 -4.954762255335e+03 1.380341790967e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 939524096 MDV= 868204177 LenX= 868204177 LenY= 868180020 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096368. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.25D-15 1.52D-09 XBig12= 2.11D+02 6.55D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.25D-15 1.52D-09 XBig12= 8.21D+01 2.24D+00. 63 vectors produced by pass 2 Test12= 8.25D-15 1.52D-09 XBig12= 3.69D-01 1.49D-01. 63 vectors produced by pass 3 Test12= 8.25D-15 1.52D-09 XBig12= 4.95D-04 2.28D-03. 50 vectors produced by pass 4 Test12= 8.25D-15 1.52D-09 XBig12= 7.53D-08 3.98D-05. 7 vectors produced by pass 5 Test12= 8.25D-15 1.52D-09 XBig12= 1.11D-11 4.00D-07. 3 vectors produced by pass 6 Test12= 8.25D-15 1.52D-09 XBig12= 2.04D-15 5.57D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 312 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.161 5.938 94.085 -0.747 -6.173 85.549 236.816 27.557 194.082 -16.322 -40.251 179.548 (Enter /mnt/data/applications/G09/g09/l716.exe) PT624.200S Sat Sep 9 20:04:48 2017 -88.11537 -88.11077 -18.82897 -18.82547 -18.78816 -18.78293 -13.99335 -10.06143 -10.05079 -9.96671 -9.95706 -9.93993 -7.71390 -7.70948 -5.73817 -5.73417 -5.73370 -5.72847 -5.72152 -5.71751 -1.03636 -1.03160 -0.95765 -0.95265 -0.82995 -0.75528 -0.72363 -0.66977 -0.63578 -0.59044 -0.55181 -0.53048 -0.48076 -0.46874 -0.45002 -0.44742 -0.44050 -0.42767 -0.41684 -0.39002 -0.38347 -0.37311 -0.36782 -0.35721 -0.35160 -0.34411 -0.32557 -0.29501 -0.29340 -0.28714 -0.25447 -0.25005 -0.21869 -0.21533 -0.19690 -0.10427 -0.06986 -0.06744 -0.01884 0.00062 0.02473 0.03603 0.07082 0.08038 0.10829 0.11423 0.12067 0.13004 0.13910 0.16010 0.16663 0.17283 0.17760 0.20311 0.21206 0.21918 0.22955 0.25898 0.26321 0.28752 0.30076 0.30529 0.32594 0.33991 0.36098 0.36595 0.37226 0.39210 0.42770 0.43470 0.45823 0.46933 0.47142 0.48072 0.49603 0.51921 0.53172 0.58032 0.59096 0.59258 0.59981 0.61331 0.63164 0.63785 0.65870 0.66102 0.68997 0.70094 0.72169 0.75123 0.75973 0.77411 0.80660 0.82029 0.84507 0.85229 0.88190 0.89916 0.90962 0.95172 0.95765 0.99989 1.01267 1.05706 1.09401 1.13246 1.14637 1.20003 1.26194 1.40217 1.53533 1.55630 1.61818 1.68131 5.08113 5.12014 5.12738 5.14380 5.19509 5.20964 7.30549 7.34576 22.33718 22.36106 22.53003 22.57282 22.62176 31.45560 41.42528 41.43543 41.49154 41.51728 191.52676 191.56885 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 S S O O O O N C C C C C H H H H H H H H H 0.067103 0.061606 -0.431858 -0.213908 -0.408291 -0.219485 -0.624999 -0.085377 -0.720610 0.220199 -0.712094 0.263705 0.261415 0.275452 0.302894 0.309822 0.281359 0.310138 0.293099 0.384639 0.385191 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S O O O O N C C C C C 0.067103 0.061606 -0.047219 -0.213908 -0.023100 -0.219485 -0.033818 0.176038 -0.142265 0.220199 -0.108857 0.263705 0.00000 9.64511083e-02 9.13279104e-01 5.80960709e-01 1.57160633e+02 5.93832141e+00 9.40846845e+01 -7.46587921e-01 -6.17323803e+00 8.55487375e+01 -11.8709 -3.5119 0.0005 0.0011 0.0031 4.9991 15.2153 21.8628 33.3891 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 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