Gaussian 09 GINC-KIMIK2064 CBGUSER 000131689 EM64L-G09RevD.01 16-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 174.15609999999998 0 1 AuxInfo=1/0/N:11,9,12,6,7,5,8,10,4,2,3,1/CRV:1.3,2.3,3.3,7.3,8.3,11.1/rA:23SOO1NCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s4s5;s1s5;s8;s2s3s6;s9;s1s11;s5;s6;s6;s7;s7;s9;s4;s4;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16502.inp" -scrdir="/scratch/" chk=000131689.chk nprocshared=4 mem=3GB #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 000131689 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 9 9 11 11 12 8 12 10 23 10 7 19 20 6 7 8 13 10 14 15 16 17 9 11 18 12 21 22 1.6901 1.7122 1.3591 0.9809 1.2231 1.4585 1.0185 1.0191 1.5457 1.5467 1.5255 1.0997 1.5153 1.0972 1.0959 1.0966 1.0964 1.3492 1.4248 1.0822 1.3776 1.0823 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 7 7 19 6 6 6 7 7 8 5 5 5 10 10 14 4 4 4 5 5 16 1 1 5 8 8 11 2 2 3 9 9 12 1 1 11 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 23 19 20 20 7 8 13 8 13 13 10 14 15 14 15 15 5 16 17 16 17 17 5 9 9 11 18 18 3 6 6 12 21 21 11 22 22 90.4443 111.8629 110.0516 109.6796 106.2449 113.4777 110.2882 107.4591 109.1425 107.1448 109.2 113.9236 110.5647 111.3153 107.6402 106.5049 106.5177 113.1572 108.4413 108.048 109.6578 110.7845 106.5048 118.1212 114.9358 126.943 110.5233 125.2085 124.2681 122.8837 111.5216 125.5691 112.0572 124.5855 123.3573 112.0394 120.3437 127.6169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 8 8 23 23 19 19 19 20 20 20 7 7 7 8 8 8 13 13 13 6 6 6 8 8 8 13 13 13 6 6 7 7 13 13 5 5 14 14 15 15 1 1 5 5 8 8 18 18 9 9 21 21 1 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 8 8 12 12 10 10 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 5 9 11 22 3 6 5 16 17 5 16 17 10 14 15 10 14 15 10 14 15 4 16 17 4 16 17 4 16 17 1 9 1 9 1 9 2 3 2 3 2 3 11 18 11 18 12 21 12 21 1 22 1 22 -179.9771 -0.0112 0.0059 179.9876 -0.7449 -178.9986 65.8387 -172.2697 -57.2059 -50.7003 71.1913 -173.7449 178.5282 -60.1045 58.0824 -58.6703 62.697 -179.1161 60.2649 -178.3678 -60.1809 -56.2668 -177.4742 65.2508 -179.6978 59.0948 -58.1802 62.1779 -59.0295 -176.3045 118.2248 -61.7365 -116.4707 63.568 0.3563 -179.6051 -60.524 121.2789 176.4983 -1.6988 62.5831 -115.614 0.0131 -179.9441 179.9755 0.0183 -0.0083 -179.9879 179.9494 -0.0302 0.0002 -179.9798 179.9801 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 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 23 23 23 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= 24155 LenC2= 4578 LenP2D= 15550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.70D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00155 0.00311 0.00432 0.00499 0.00907 0.01506 0.01993 0.02160 0.02246 0.02262 0.02355 0.03458 0.03717 0.03852 0.04100 0.04509 0.05091 0.05285 0.05480 0.05606 0.09295 0.09701 0.12971 0.13228 0.14119 0.15775 0.15986 0.16025 0.16101 0.16166 0.17536 0.19057 0.20183 0.21693 0.22071 0.23189 0.24396 0.25156 0.25711 0.27040 0.27419 0.29841 0.31217 0.31994 0.33337 0.33767 0.34070 0.34119 0.34182 0.34341 0.35738 0.35825 0.35931 0.37426 0.43689 0.44568 0.47096 0.48589 0.49761 0.51246 0.54531 0.87855 RFO step: Lambda=-8.51677506D-08. 1 2 3 0.00128393 0.00000232 0.00000000 0.00003136 0.00003128 0.00003128 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.44012 3.39316 2.65552 1.88106 2.36394 2.75299 1.92331 1.92547 2.93218 2.99135 2.85545 2.09598 2.85869 2.08509 2.09411 2.09176 2.09111 2.62518 2.73093 2.06508 2.61419 2.06495 2.05680 1.58218 1.90220 2.07430 2.06133 2.01740 1.91154 1.96070 1.87320 1.93842 1.86756 1.90893 1.99551 1.93763 1.86604 1.88326 1.88688 1.89162 2.02268 1.90808 1.90103 1.87602 1.89165 1.85744 2.07847 1.92025 2.28391 1.99456 2.14691 2.14140 2.12484 1.94338 2.21485 1.98371 2.15284 2.14661 1.94407 2.07884 2.26026 3.10848 -0.00112 0.00093 3.13868 -0.03056 3.12645 1.46057 -2.70005 -0.67706 -1.13234 0.99023 3.01322 2.99669 -1.15097 0.90907 -1.12374 1.01178 3.07182 0.97515 3.11068 -1.11247 -1.03844 3.10517 1.10414 3.06899 0.92941 -1.07162 0.98667 -1.15290 3.12925 2.98809 -0.19325 -1.14737 1.95447 0.91000 -2.27134 -1.00420 2.15379 3.11410 -0.01110 1.07169 -2.05350 0.00106 -3.11418 -3.10357 0.06437 -0.00037 -3.13415 3.11497 -0.01881 -0.00052 -3.13776 3.13329 -0.00395 0.00008 0.00003 -0.00004 0.00000 0.00005 0.00006 0.00000 0.00001 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00007 -0.00002 0.00009 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00043 0.00032 0.00007 0.00001 0.00003 -0.00008 -0.00017 -0.00015 0.00005 -0.00011 -0.00016 -0.00002 -0.00008 0.00000 -0.00004 0.00004 -0.00001 -0.00005 0.00001 0.00001 -0.00006 0.00002 0.00000 -0.00007 -0.00005 0.00098 0.00101 0.00105 -0.00008 0.00002 -0.00002 0.00006 0.00001 0.00000 -0.00018 0.00002 -0.00021 -0.00008 0.00053 -0.00005 -0.00044 0.00041 -0.00009 0.00003 0.00009 0.00005 -0.00048 -0.00005 0.00050 0.00006 0.00000 -0.00007 -0.00006 0.00009 -0.00003 0.00011 -0.00007 -0.00004 -0.00004 -0.00006 0.00010 -0.00073 -0.00001 0.00005 -0.00018 -0.00013 -0.00005 0.00583 0.00587 0.00610 -0.00162 -0.00157 -0.00134 0.00074 0.00052 0.00034 0.00078 0.00056 0.00038 0.00078 0.00056 0.00038 0.00032 0.00007 -0.00004 0.00031 0.00005 -0.00006 0.00026 0.00001 -0.00010 -0.00131 -0.00222 -0.00135 -0.00226 -0.00130 -0.00221 0.00074 0.00082 0.00090 0.00098 0.00072 0.00081 -0.00003 0.00011 0.00083 0.00096 0.00006 0.00029 -0.00007 0.00016 -0.00007 0.00019 -0.00029 -0.00003 0.00002 -0.00009 -0.00012 -0.00001 0.00003 0.00012 0.00005 0.00005 0.00002 -0.00013 0.00015 0.00000 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00027 -0.00021 -0.00027 0.00009 -0.00008 0.00005 -0.00008 0.00008 -0.00005 -0.00002 -0.00002 0.00012 0.00003 -0.00009 -0.00003 0.00005 0.00002 -0.00006 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00004 -0.00001 -0.00003 -0.00001 -0.00004 0.00005 0.00002 0.00004 -0.00007 -0.00020 0.00020 -0.00015 -0.00005 0.00003 -0.00002 -0.00029 -0.00021 -0.00024 0.00127 0.00134 0.00131 0.00009 0.00009 0.00012 -0.00001 0.00000 0.00002 -0.00009 -0.00008 -0.00005 -0.00014 -0.00022 -0.00020 -0.00005 -0.00013 -0.00011 0.00001 -0.00007 -0.00005 0.00042 -0.00008 0.00042 -0.00008 0.00043 -0.00007 -0.00019 -0.00024 -0.00017 -0.00022 -0.00011 -0.00016 -0.00021 0.00014 0.00026 0.00061 0.00010 -0.00002 -0.00025 -0.00037 0.00006 -0.00005 0.00018 0.00007 0.00045 0.00023 -0.00005 0.00000 0.00006 0.00003 -0.00012 -0.00010 0.00007 -0.00024 -0.00001 -0.00002 -0.00005 0.00001 -0.00006 0.00005 -0.00002 -0.00004 0.00003 0.00000 -0.00006 0.00002 0.00000 -0.00006 -0.00004 0.00089 0.00098 0.00098 0.00001 -0.00006 0.00003 -0.00002 0.00009 -0.00005 -0.00020 -0.00001 -0.00009 -0.00005 0.00044 -0.00008 -0.00039 0.00043 -0.00016 0.00004 0.00007 0.00003 -0.00047 -0.00006 0.00049 0.00005 0.00004 -0.00010 -0.00001 0.00007 -0.00006 0.00010 -0.00010 0.00000 -0.00002 -0.00002 0.00004 -0.00093 0.00019 -0.00010 -0.00024 -0.00010 -0.00007 0.00551 0.00563 0.00582 -0.00032 -0.00020 -0.00001 0.00083 0.00062 0.00046 0.00077 0.00056 0.00040 0.00070 0.00048 0.00033 0.00018 -0.00015 -0.00025 0.00026 -0.00007 -0.00017 0.00028 -0.00005 -0.00015 -0.00089 -0.00230 -0.00093 -0.00234 -0.00086 -0.00228 0.00054 0.00057 0.00072 0.00076 0.00061 0.00064 -0.00024 0.00025 0.00109 0.00157 0.00016 0.00027 -0.00032 -0.00021 -0.00001 0.00014 -0.00011 0.00004 3.44056 3.39339 2.65547 1.88105 2.36400 2.75303 1.92319 1.92537 2.93225 2.99111 2.85544 2.09596 2.85864 2.08509 2.09405 2.09181 2.09109 2.62514 2.73096 2.06509 2.61413 2.06497 2.05680 1.58212 1.90216 2.07518 2.06231 2.01838 1.91156 1.96065 1.87323 1.93840 1.86765 1.90888 1.99531 1.93763 1.86595 1.88321 1.88732 1.89154 2.02229 1.90852 1.90087 1.87607 1.89172 1.85747 2.07800 1.92019 2.28440 1.99461 2.14695 2.14130 2.12482 1.94346 2.21479 1.98380 2.15274 2.14661 1.94405 2.07883 2.26030 3.10755 -0.00093 0.00083 3.13844 -0.03066 3.12638 1.46608 -2.69442 -0.67124 -1.13266 0.99003 3.01321 2.99752 -1.15036 0.90953 -1.12297 1.01234 3.07222 0.97585 3.11116 -1.11214 -1.03826 3.10501 1.10389 3.06925 0.92934 -1.07179 0.98695 -1.15295 3.12910 2.98720 -0.19555 -1.14831 1.95213 0.90914 -2.27361 -1.00366 2.15436 3.11482 -0.01035 1.07230 -2.05286 0.00082 -3.11394 -3.10248 0.06594 -0.00020 -3.13388 3.11465 -0.01902 -0.00053 -3.13762 3.13317 -0.00391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000018 0.008080 0.001284 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.585445e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 9 9 11 11 12 8 12 10 23 10 7 19 20 6 7 8 13 10 14 15 16 17 9 11 18 12 21 22 1.8204 1.7956 1.4052 0.9954 1.2509 1.4568 1.0178 1.0189 1.5516 1.583 1.511 1.1091 1.5128 1.1034 1.1082 1.1069 1.1066 1.3892 1.4451 1.0928 1.3834 1.0927 1.0884 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 10 7 7 19 6 6 6 7 7 8 5 5 5 10 10 14 4 4 4 5 5 16 1 1 5 8 8 11 2 2 3 9 9 12 1 1 11 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 23 19 20 20 7 8 13 8 13 13 10 14 15 14 15 15 5 16 17 16 17 17 5 9 9 11 18 18 3 6 6 12 21 21 11 22 22 90.6525 108.9879 118.8484 118.1054 115.5884 109.5234 112.34 107.3264 111.0636 107.0035 109.3735 114.334 111.0182 106.9164 107.9029 108.1101 108.3818 115.8908 109.3251 108.921 107.4881 108.3834 106.4234 119.0874 110.0223 130.8584 114.28 123.0088 122.6931 121.7441 111.3477 126.9014 113.658 123.3488 122.9916 111.3872 119.109 129.5034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 12 12 8 8 23 23 19 19 19 20 20 20 7 7 7 8 8 8 13 13 13 6 6 6 8 8 8 13 13 13 6 6 7 7 13 13 5 5 14 14 15 15 1 1 5 5 8 8 18 18 9 9 21 1 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 8 8 12 12 10 10 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 5 9 11 22 3 6 5 16 17 5 16 17 10 14 15 10 14 15 10 14 15 4 16 17 4 16 17 4 16 17 1 9 1 9 1 9 2 3 2 3 2 3 11 18 11 18 12 21 12 21 1 22 1 178.1029 -0.0642 0.0534 179.8329 -1.7511 179.1322 83.6846 -154.7013 -38.7927 -64.8781 56.736 172.6447 171.6978 -65.9457 52.086 -64.3857 57.9707 176.0025 55.8721 178.2286 -63.7397 -59.4985 177.9129 63.2623 175.84 53.2514 -61.3992 56.5323 -66.0563 179.2931 171.2048 -11.0724 -65.7397 111.983 52.1392 -130.138 -57.5363 123.403 178.4247 -0.636 61.4036 -117.6571 0.0606 -178.4296 -177.8215 3.6884 -0.0211 -179.5733 178.4744 -1.0778 -0.0299 -179.7803 179.5241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.15609999999998 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74101 1.22739 0.97707 1.00725 1.09306 0.82427 1.79365 1.80445 1.80097 0.21063 0.20939 0.20923 0.65117 0.78461 0.74908 0.30392 0.76222 0.50417 1.13228 0.85945 0.95091 0.86555 1.25925 1.11969 1.10047 0.50315 0.31876 0.29478 1.13249 0.85919 0.97648 0.83608 1.01706 1.17999 1.19936 0.35321 0.29466 0.36263 1.15940 0.83097 0.85052 0.75479 0.91253 1.19647 0.95402 0.15416 0.54110 0.13416 1.17432 0.81400 0.72365 0.59137 0.84664 0.86733 0.91521 0.04902 0.01593 0.13972 1.17422 0.81413 0.72791 0.64854 0.92103 0.84855 0.92902 0.16782 0.08490 0.18612 1.17432 0.81420 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.15609999999998 AuxInfo=1/0/N:11,9,12,6,7,5,8,10,4,2,3,1/CRV:1.3,2.3,3.3,7.3,8.3,11.1/rA:23SOO1NCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s4s5;s1s5;s8;s2s3s6;s9;s1s11;s5;s6;s6;s7;s7;s9;s4;s4;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.941401 0.000000 5.453879 2.321487 0.000000 4.712986 4.661826 5.526683 0.000000 2.876062 2.969929 3.603535 2.577209 0.000000 4.244786 2.410565 2.475036 3.066816 1.551645 0.000000 3.401861 4.358677 4.942775 1.456821 1.582954 2.560276 0.000000 1.820431 3.648795 3.791527 3.875804 1.511042 2.544253 2.551139 0.000000 2.641122 4.125048 3.482621 4.980911 2.638091 3.043318 3.657951 1.389183 0.000000 4.759790 1.405242 1.250943 4.430947 2.574962 1.512755 3.937908 3.121930 3.287765 0.000000 2.636185 5.304042 4.682704 6.132438 3.857799 4.472717 4.720843 2.381027 1.445146 4.612247 0.000000 1.795584 5.749073 5.636765 6.144155 4.042209 5.054660 4.723685 2.571486 2.367824 5.322062 1.383368 0.000000 3.036749 2.594774 3.933356 2.789002 1.109142 2.159368 2.182382 2.150664 3.374573 2.767653 4.455808 4.432442 0.000000 4.581700 3.338992 2.603554 3.481816 2.202987 1.103381 2.857724 2.801154 2.907692 2.128869 4.329267 5.110210 3.090293 0.000000 5.023119 2.667170 3.145090 2.608471 2.153198 1.108157 2.679721 3.468231 4.123367 2.135092 5.541837 6.031820 2.472083 1.793495 0.000000 2.905651 5.009130 5.754805 2.101160 2.187256 3.502029 1.106911 2.714142 3.931399 4.743763 4.714959 4.402129 2.519525 3.835531 3.703822 0.000000 3.777236 4.970722 5.062685 2.095781 2.198883 2.804362 1.106569 2.792678 3.556468 4.255355 4.590099 4.768909 3.089650 2.653878 3.035283 1.772673 0.000000 3.701287 3.987069 2.764680 5.209371 2.982354 2.802517 4.036425 2.185875 1.092795 2.877069 2.233534 3.389978 3.797422 2.411891 3.888932 4.554155 3.803814 0.000000 5.505394 4.826617 5.450867 1.017771 3.083542 3.074103 2.142192 4.423740 5.352818 4.449949 6.605924 6.796562 3.424570 3.317305 2.392043 2.987478 2.399315 5.381555 0.000000 4.933186 4.613640 5.879438 1.018915 2.942036 3.527410 2.135201 4.290339 5.516833 4.691077 6.632957 6.518611 2.750509 4.169596 2.972843 2.484638 3.006602 5.816329 1.723321 0.000000 3.692369 6.022330 5.060934 7.099595 4.830959 5.240781 5.698418 3.405516 2.240250 5.237781 1.092726 2.180363 5.465672 4.958045 6.335380 5.746045 5.453825 2.636181 7.497857 7.648541 0.000000 2.512016 6.724455 6.653112 7.063265 5.067988 6.135242 5.652886 3.630785 3.425361 6.370478 2.239182 1.088412 5.379660 6.192760 7.098373 5.195623 5.698076 4.404634 7.764531 7.397651 2.671844 0.000000 5.552993 0.995412 2.390612 5.656598 3.876871 3.274245 5.322814 4.336830 4.611583 1.968704 5.668842 6.172945 3.495928 4.080223 3.574412 5.940399 5.899828 4.401605 5.798696 5.585428 6.271402 7.096141 0.000000 0.9377791 0.6173728 0.4361349 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 24155 LenC2= 4537 LenP2D= 15348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.80D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 23 MxSgA2= 23. 1 Closed 1 0 1 -913.560029440205 -913.526317312052 0.033712128153 -913.822808686248 -0.296491374195 -913.667251683928 0.155557002320 -913.898604914488 -0.231353230560 -913.935512982893 -0.036908068406 -913.937267015215 -0.001754032322 -913.937399118597 -0.000132103382 -913.937428378439 -0.000029259842 -913.937431077344 -0.000002698906 -913.937427862431 0.000003214913 -913.937428276419 -0.000000413988 -913.937428245270 0.000000031149 -913.937428327799 -0.000000082529 -913.937428331077 -0.000000003278 -913.937428331323 -0.000000000245 -913.937428331359 -0.000000000036 -913.937428331348 0.000000000011 -913.937428331 18 9.114074747706e+02 -3.768978654704e+03 1.134575564336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.10715788e-01 1.36208477e-01 -4.16253643e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.003087095 0.010385522 -0.057497093 0.009103099 -0.008502644 -0.029903872 -0.011798956 0.031986128 0.025503014 0.008095028 -0.002463962 -0.000012391 -0.015673769 0.004900245 0.001831558 0.000246651 0.000136256 0.004239839 0.000728697 -0.000793211 0.003470343 0.075721072 -0.018035099 0.003437511 -0.018058618 -0.000271217 0.024660654 0.002909643 -0.031403809 0.007118609 -0.011050766 0.001442669 0.007339577 -0.040240482 0.008680990 0.009624616 0.001816176 0.001287283 -0.005712675 -0.002828352 0.000910968 0.003857705 0.007480456 -0.004420091 -0.003864622 -0.004890242 -0.000828813 -0.003693767 -0.003000472 0.000334289 0.005619659 0.003028466 -0.000980009 0.005165992 0.008115581 -0.001266449 0.010602757 0.004748799 -0.004403871 -0.012616691 -0.004870878 0.000762822 0.004308195 -0.004415259 0.001350361 -0.001656758 -0.002078781 0.011191642 -0.001822161 0.075721072 0.015937131 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -913.959451227100 -913.959534424262 -0.000083197162 -913.959532184467 0.000002239795 -913.959535812426 -0.000003627959 -913.959679174952 -0.000143362527 -913.959678682006 0.000000492947 -913.959679410656 -0.000000728650 -913.959679435464 -0.000000024808 -913.959679467117 -0.000000031653 -913.959679467350 -0.000000000233 -913.959679467517 -0.000000000167 -913.959679467525 -0.000000000009 -913.959679468 12 9.104357121338e+02 -3.722790971196e+03 1.112279180013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.111090 -18.813026 -18.769568 -13.982159 -10.041684 -9.935488 -9.932703 -9.927299 -9.925032 -9.923617 -9.907795 -9.904440 -7.712813 -5.734686 -5.729913 -5.724508 -1.018417 -0.938301 -0.812995 -0.798595 -0.738023 -0.671396 -0.663058 -0.628643 -0.568758 -0.552715 -0.506071 -0.480709 -0.469227 -0.460674 -0.433088 -0.421745 -0.414190 -0.407500 -0.375556 -0.365746 -0.361572 -0.350957 -0.337060 -0.336738 -0.326316 -0.321587 -0.307208 -0.295792 -0.277547 -0.235133 -0.222986 -0.207395 -0.181525 -0.055756 -0.045778 0.001589 0.027035 0.034426 0.048246 0.055117 0.095230 0.112692 0.118948 0.127850 0.128872 0.135056 0.143783 0.153930 0.165161 0.170570 0.184894 0.197274 0.201748 0.224304 0.235824 0.238411 0.258660 0.271777 0.279278 0.288459 0.297188 0.302059 0.312625 0.330101 0.343835 0.365363 0.373256 0.376985 0.378879 0.402319 0.412947 0.418057 0.431339 0.436413 0.465242 0.475871 0.480188 0.489859 0.498798 0.505304 0.521040 0.555864 0.577636 0.590746 0.603770 0.618356 0.630690 0.645850 0.669951 0.698263 0.731700 0.746019 0.767723 0.787833 0.805039 0.833298 0.867691 0.890723 0.898640 0.912491 0.937440 0.952792 0.981011 0.998443 1.007659 1.023101 1.074555 1.127356 1.145796 1.168277 1.186403 1.255794 1.270866 1.346636 1.413102 1.457027 1.593568 1.693319 5.106045 5.124208 5.251021 7.429222 22.342662 22.419568 22.486421 22.577058 22.622233 22.629857 22.681331 22.735218 31.452391 41.448417 41.533433 191.688717 121.095949 29.116270 29.117071 22.049836 15.957619 15.955543 15.959768 15.957838 15.955783 15.955212 15.956290 15.954983 18.391807 17.453740 17.459988 17.469823 2.510080 2.857670 1.694976 1.738630 1.548425 1.744243 1.888660 1.666693 1.735682 1.597489 1.478664 1.512701 1.228402 1.211718 1.341673 1.614513 1.865010 1.632267 1.594047 1.299100 1.567727 1.406322 1.445641 1.634557 1.591865 1.557049 1.323755 1.810457 2.353511 2.432969 1.611689 1.313925 1.600224 2.266675 1.668699 1.900704 1.462148 1.529254 2.116856 1.293664 1.265598 1.256268 1.214399 1.806433 1.306634 1.298149 1.265319 1.424806 1.319522 1.964683 1.515851 1.422768 1.441773 1.359264 1.623680 1.840431 1.388061 1.468939 1.446748 1.469864 1.522451 1.418416 1.326897 1.740337 1.746159 1.771758 1.677808 1.519428 2.051281 1.630501 1.847378 2.138077 2.149824 1.854318 2.315640 2.219603 2.614156 2.672224 2.028831 2.241658 2.336653 2.251741 2.088696 2.645726 2.657427 2.565835 2.310284 2.628807 2.483091 2.495402 2.431020 2.588446 2.450885 2.538298 2.692893 2.951162 2.702460 2.995790 3.003448 2.863725 3.208828 2.797413 2.865204 2.824803 2.889161 2.976435 2.972588 2.878801 2.685949 2.718989 2.716517 2.800204 2.849563 2.918054 3.055789 2.995277 4.820799 5.193995 13.843022 13.887986 13.872893 29.787148 57.408391 57.400054 57.405350 57.402675 57.399455 57.393954 57.386797 57.386844 80.073227 105.854986 105.842049 495.262888 9.104357121338D+02 PT2909.600S 2017-07-16T05:09:47.000+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 S O O N C C C C C C C C H H H H H H H H H H H 0.346466 -0.404283 -0.211153 -0.488121 -0.137195 -0.502246 -0.475844 -0.141547 -0.297226 0.180693 -0.169240 -0.560688 0.245095 0.241534 0.218747 0.246120 0.224729 0.261016 0.263470 0.255790 0.249600 0.269413 0.384870 0.00000 -9.93549 -9.93270 -9.92730 -9.92503 -9.92362 -9.90780 -9.90444 -7.71281 -5.73469 -5.72991 -5.72451 -1.01842 -0.93830 -0.81299 -0.79860 -0.73802 -0.67140 -0.66306 -0.62864 -0.56876 -0.55271 -0.50607 -0.48071 -0.46923 -0.46067 -0.43309 -0.42174 -0.41419 -0.40750 -0.37556 -0.36575 -0.36157 -0.35096 -0.33706 -0.33674 -0.32632 -0.32159 -0.30721 -0.29579 -0.27755 -0.23513 -0.22299 -0.20740 -0.18152 -0.05576 -0.04578 0.00159 0.02703 0.03443 0.04825 0.05512 0.09523 0.11269 0.11895 0.12785 0.12887 0.13506 0.14378 0.15393 0.16516 0.17057 0.18489 0.19727 0.20175 0.22430 0.23582 0.23841 0.25866 0.27178 0.27928 0.28846 0.29719 0.30206 0.31263 0.33010 0.34383 0.36536 0.37326 0.37698 0.37888 0.40232 0.41295 0.41806 0.43134 0.43641 0.46524 0.47587 0.48019 0.48986 0.49880 0.50530 0.52104 0.55586 0.57764 0.59075 0.60377 0.61836 0.63069 0.64585 0.66995 0.69826 0.73170 0.74602 0.76772 0.78783 0.80504 0.83330 0.86769 0.89072 0.89864 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74105 1.22734 0.97789 1.00743 1.08850 0.85787 1.79067 1.80422 1.80079 0.21144 0.20981 0.21011 0.60740 0.77529 0.73465 0.31874 0.76986 0.64322 1.13237 0.85937 0.95445 0.88857 1.25308 1.08164 1.10816 0.50548 0.29700 0.33875 1.13254 0.85915 0.97729 0.85230 1.02331 1.18878 1.16205 0.36997 0.32007 0.35296 1.15913 0.83145 0.81992 0.70872 0.92361 1.24282 0.95522 0.17647 0.60539 0.15654 1.17435 0.81402 0.72471 0.60296 0.84265 0.86820 0.90578 -0.02291 0.02752 0.12949 1.17423 0.81414 0.72560 0.65921 0.92398 0.84290 0.92575 0.20617 0.06396 0.17950 1.17438 0.81424 0.73113 0.62592 0.80567 0.85377 0.95215 0.08555 0.09668 0.27119 1.17447 0.81397 0.74245 0.63298 0.88094 0.83837 0.83319 -0.06305 0.21384 0.06869 1.17437 0.81410 0.74924 0.54574 0.90161 0.83526 0.88621 0.05170 0.18240 0.15817 1.17472 0.81388 0.81204 0.24631 0.71097 0.92527 0.77384 0.16592 0.11286 0.06930 1.17441 0.81420 0.75777 0.45677 0.90813 0.82607 0.87580 0.05536 0.18749 0.08889 1.17444 0.81419 0.75566 0.63571 0.89308 0.83518 0.86578 0.16505 0.23631 0.13990 0.51004 0.24489 0.50871 0.25056 0.50408 0.26297 0.51426 0.25281 0.51331 0.26564 0.51082 0.21100 0.50064 0.21342 0.49977 0.21834 0.51137 0.24535 0.50751 0.23022 0.47298 0.14562 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 S O O N C C C C C C C C H H H H H H H H H H H 0.223714 -0.418873 -0.238425 -0.579266 -0.066765 -0.515432 -0.410679 -0.135858 -0.298796 0.194891 -0.144888 -0.515302 0.245061 0.240730 0.232954 0.232929 0.221052 0.278181 0.285934 0.281889 0.243284 0.262267 0.381400 0.00000 5.18724023e-01 -1.64353719e-01 -2.88402794e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3185 -0.4177 -0.7330 1.5653 -67.5619 -84.9148 -78.9968 -1.8523 -2.0336 -5.0765 9.5960 -7.7569 -1.8390 -1.8523 -2.0336 -5.0765 27.9849 83.9038 15.2127 17.1603 12.5638 4.0664 14.7271 5.2254 -17.1202 -13.9610 -1611.6271 -1242.6592 -431.4282 -100.4557 -51.1005 21.3570 -220.3021 -95.3166 -138.7298 -499.0147 -363.9114 -262.2380 -29.7524 -60.2525 -50.7580 0 -913.9596795 8.362E-9 3.608E-5 7.1343557,-5.7670994,-1.3672563,-1.3771301,-1.5119348,-3.7742855 C01 [X(C8H11N1O2S1)] 0.518724 -0.1643537 -0.2884028 @ -0.000014672 -0.000054582 -0.000074951 -0.000012645 -0.000007752 0.000031044 -0.000007336 0.000029583 0.000033555 0.000048830 -0.000019977 -0.000019465 0.000030782 -0.000106591 -0.000041971 0.000037501 0.000015868 0.000008065 -0.000092212 0.000057596 0.000004219 0.000076398 0.000137003 0.000075316 -0.000015407 -0.000052637 0.000026630 -0.000005521 -0.000019212 -0.000078154 -0.000017120 -0.000023951 -0.000012741 -0.000021529 0.000017349 0.000040021 -0.000011234 0.000001622 -0.000003527 0.000009120 -0.000001479 -0.000003200 -0.000014924 -0.000005274 0.000006432 -0.000006457 -0.000008359 0.000007292 0.000020760 0.000005290 0.000000337 -0.000009966 0.000023568 -0.000013225 -0.000000350 -0.000010398 0.000005196 0.000011010 0.000021790 -0.000007534 0.000003963 0.000000021 0.000012047 -0.000002963 -0.000000988 0.000007939 -0.000006029 0.000001511 -0.000003327 174.15609999999998 AuxInfo=1/0/N:11,9,12,6,7,5,8,10,4,2,3,1/CRV:1.3,2.3,3.3,7.3,8.3,11.1/rA:23SOO1NCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s4s5;s1s5;s8;s2s3s6;s9;s1s11;s5;s6;s6;s7;s7;s9;s4;s4;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000131689 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H11NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.15609999999998 0 1 AuxInfo=1/0/N:11,9,12,6,7,5,8,10,4,2,3,1/CRV:1.3,2.3,3.3,7.3,8.3,11.1/rA:23SOO1NCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s4s5;s1s5;s8;s2s3s6;s9;s1s11;s5;s6;s6;s7;s7;s9;s4;s4;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17599.inp" -scrdir="/scratch/" chk=000131689-Freq.chk nprocshared=4 mem=3GB #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 000131689 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000327 0.000078 0.100165 0.035489 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.274600e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 786.1164100606 150 344 150 49 49 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 23 23 23 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 0 174.15609999999998 AuxInfo=1/0/N:11,9,12,6,7,5,8,10,4,2,3,1/CRV:1.3,2.3,3.3,7.3,8.3,11.1/rA:23SOO1NCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s4s5;s1s5;s8;s2s3s6;s9;s1s11;s5;s6;s6;s7;s7;s9;s4;s4;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.941401 0.000000 5.453879 2.321486 0.000000 4.712986 4.661826 5.526683 0.000000 2.876061 2.969929 3.603535 2.577210 0.000000 4.244786 2.410564 2.475036 3.066816 1.551645 0.000000 3.401862 4.358677 4.942775 1.456821 1.582955 2.560276 0.000000 1.820430 3.648795 3.791527 3.875804 1.511042 2.544254 2.551140 0.000000 2.641122 4.125048 3.482621 4.980910 2.638090 3.043318 3.657951 1.389183 0.000000 4.759790 1.405242 1.250944 4.430946 2.574962 1.512755 3.937907 3.121931 3.287765 0.000000 2.636185 5.304043 4.682704 6.132438 3.857799 4.472717 4.720843 2.381027 1.445147 4.612247 0.000000 1.795584 5.749073 5.636765 6.144154 4.042209 5.054660 4.723685 2.571485 2.367824 5.322063 1.383368 0.000000 3.036750 2.594774 3.933356 2.789001 1.109142 2.159368 2.182383 2.150664 3.374573 2.767652 4.455809 4.432442 0.000000 4.581700 3.338991 2.603554 3.481816 2.202988 1.103380 2.857724 2.801155 2.907691 2.128869 4.329268 5.110210 3.090293 0.000000 5.023119 2.667169 3.145091 2.608471 2.153198 1.108158 2.679721 3.468231 4.123367 2.135092 5.541838 6.031820 2.472083 1.793496 0.000000 2.905651 5.009130 5.754804 2.101159 2.187256 3.502029 1.106911 2.714142 3.931398 4.743762 4.714959 4.402129 2.519525 3.835531 3.703822 0.000000 3.777236 4.970722 5.062684 2.095781 2.198884 2.804361 1.106569 2.792678 3.556468 4.255354 4.590099 4.768909 3.089650 2.653878 3.035283 1.772673 0.000000 3.701286 3.987069 2.764681 5.209371 2.982353 2.802517 4.036425 2.185875 1.092795 2.877069 2.233534 3.389978 3.797422 2.411891 3.888932 4.554154 3.803813 0.000000 5.505394 4.826617 5.450866 1.017772 3.083542 3.074102 2.142191 4.423740 5.352818 4.449949 6.605924 6.796562 3.424570 3.317305 2.392043 2.987478 2.399315 5.381554 0.000000 4.933187 4.613640 5.879437 1.018915 2.942036 3.527409 2.135201 4.290339 5.516832 4.691076 6.632957 6.518611 2.750508 4.169595 2.972842 2.484638 3.006602 5.816328 1.723320 0.000000 3.692369 6.022330 5.060934 7.099594 4.830958 5.240781 5.698418 3.405516 2.240250 5.237781 1.092725 2.180364 5.465672 4.958044 6.335380 5.746045 5.453824 2.636181 7.497857 7.648541 0.000000 2.512016 6.724456 6.653112 7.063265 5.067988 6.135242 5.652887 3.630784 3.425361 6.370478 2.239183 1.088412 5.379661 6.192760 7.098373 5.195624 5.698076 4.404634 7.764532 7.397651 2.671844 0.000000 5.552992 0.995412 2.390612 5.656597 3.876870 3.274245 5.322814 4.336830 4.611583 1.968704 5.668842 6.172945 3.495927 4.080222 3.574412 5.940399 5.899827 4.401605 5.798696 5.585427 6.271401 7.096141 0.000000 C8H11NO2S 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 0 174.15609999999998 AuxInfo=1/0/N:11,9,12,6,7,5,8,10,4,2,3,1/CRV:1.3,2.3,3.3,7.3,8.3,11.1/rA:23SOO1NCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s4s5;s1s5;s8;s2s3s6;s9;s1s11;s5;s6;s6;s7;s7;s9;s4;s4;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.9377792 0.6173727 0.4361349 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= 24155 LenC2= 4537 LenP2D= 15348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.80D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 23 MxSgA2= 23. 1 Closed 1 0 1 -913.605295688057 -913.549750430801 0.055545257256 -913.838146611656 -0.288396180855 -913.600018664400 0.238127947256 -913.927665556289 -0.327646891889 -913.956624140357 -0.028958584069 -913.959415859468 -0.002791719111 -913.959520347021 -0.000104487553 -913.959555809409 -0.000035462387 -913.959559128768 -0.000003319360 -913.959687410415 -0.000128281646 -913.959687540816 -0.000000130401 -913.959687523349 0.000000017468 -913.959687605337 -0.000000081988 -913.959687624857 -0.000000019520 -913.959687625190 -0.000000000333 -913.959687625220 -0.000000000030 -913.959687625243 -0.000000000023 -913.959687625242 0.000000000001 -913.959687625 19 9.104357091220e+02 -3.722790966374e+03 1.112279159566e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 402653184 MDV= 338431566 LenX= 338431566 LenY= 338408625 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861779. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.87D-15 1.39D-09 XBig12= 2.08D+02 7.44D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.87D-15 1.39D-09 XBig12= 6.37D+01 3.01D+00. 69 vectors produced by pass 2 Test12= 6.87D-15 1.39D-09 XBig12= 4.17D-01 8.27D-02. 69 vectors produced by pass 3 Test12= 6.87D-15 1.39D-09 XBig12= 2.02D-04 1.35D-03. 46 vectors produced by pass 4 Test12= 6.87D-15 1.39D-09 XBig12= 1.48D-08 1.31D-05. 7 vectors produced by pass 5 Test12= 6.87D-15 1.39D-09 XBig12= 2.28D-12 1.24D-07. 2 vectors produced by pass 6 Test12= 6.87D-15 1.39D-09 XBig12= 5.20D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 331 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.932 11.469 119.131 -3.684 16.045 88.065 223.499 21.847 225.650 -13.991 67.657 177.010 (Enter /mnt/data/applications/G09/g09/l716.exe) PT822.800S 2017-07-16T05:13:18.000+02:00 -88.11110 -18.81303 -18.76957 -13.98216 -10.04169 -9.93549 -9.93270 -9.92729 -9.92503 -9.92361 -9.90780 -9.90444 -7.71282 -5.73469 -5.72992 -5.72452 -1.01842 -0.93830 -0.81299 -0.79860 -0.73802 -0.67139 -0.66306 -0.62864 -0.56876 -0.55271 -0.50607 -0.48071 -0.46922 -0.46067 -0.43309 -0.42174 -0.41419 -0.40750 -0.37556 -0.36575 -0.36157 -0.35096 -0.33706 -0.33674 -0.32632 -0.32159 -0.30721 -0.29579 -0.27755 -0.23513 -0.22299 -0.20740 -0.18153 -0.05575 -0.04578 0.00160 0.02703 0.03443 0.04825 0.05513 0.09523 0.11270 0.11895 0.12785 0.12887 0.13506 0.14379 0.15394 0.16516 0.17058 0.18490 0.19729 0.20176 0.22430 0.23582 0.23841 0.25866 0.27175 0.27923 0.28846 0.29719 0.30207 0.31260 0.33010 0.34382 0.36537 0.37322 0.37698 0.37890 0.40232 0.41294 0.41807 0.43135 0.43644 0.46525 0.47588 0.48019 0.48986 0.49880 0.50528 0.52102 0.55586 0.57765 0.59075 0.60376 0.61835 0.63066 0.64586 0.66997 0.69827 0.73170 0.74602 0.76776 0.78784 0.80504 0.83330 0.86769 0.89072 0.89864 0.91248 0.93744 0.95279 0.98100 0.99845 1.00765 1.02310 1.07456 1.12735 1.14579 1.16829 1.18640 1.25580 1.27085 1.34663 1.41310 1.45704 1.59357 1.69331 5.10605 5.12420 5.25103 7.42922 22.34266 22.41957 22.48642 22.57706 22.62224 22.62986 22.68134 22.73522 31.45239 41.44841 41.53343 191.68871 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 S O O N C C C C C C C C H H H H H H H H H H H 0.223825 -0.418860 -0.238411 -0.579403 -0.066390 -0.515641 -0.410563 -0.136072 -0.298678 0.194888 -0.144913 -0.515375 0.244992 0.240745 0.232970 0.232889 0.221003 0.278149 0.285942 0.281896 0.243318 0.262278 0.381411 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O N C C C C C C C C 0.223825 -0.037449 -0.238411 -0.011565 0.178602 -0.041925 0.043329 -0.136072 -0.020529 0.194888 0.098405 -0.253097 0.00000 4.23893755e-01 3.63238238e-01 2.60151549e-01 1.29931623e+02 1.14689078e+01 1.19130900e+02 -3.68440866e+00 1.60448299e+01 8.80652034e+01 -10.4070 -0.0022 -0.0016 -0.0016 3.9543 7.2000 28.2316 50.1505 67.6485 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 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