Gaussian 09 GINC-KIMIK2019 CBGUSER 000217658 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 150.1347 0 1 AuxInfo=1/0/N:10,9,5,7,6,8,4,2,3,1/CRV:1.3,2.3,5.3,6.3,8.1,9.1/rA:17SO1O1NCC3CC3C3C3HHHHHHH/rB:;;;s4;s2s4;s1s6;s1s3s4;s5;s9;s5;s5;s7;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17878.inp" -scrdir="/scratch/" chk=000217658.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000217658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 16 14 12 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 5 6 7 7 9 9 10 10 7 8 6 8 5 6 8 9 11 12 7 13 14 10 15 16 17 1.8119 1.8075 1.2056 1.1937 1.4936 1.4333 1.4128 1.5049 1.1171 1.1179 1.5058 1.1114 1.1112 1.3301 1.0928 1.0822 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 6 4 4 4 9 9 11 2 2 4 1 1 1 6 6 13 1 1 3 5 5 10 9 9 16 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 8 6 8 8 9 11 12 11 12 12 4 7 7 6 13 14 13 14 14 3 4 4 10 15 15 16 17 17 94.8158 120.5259 121.0683 118.2789 110.8286 108.5816 107.9747 109.8656 112.0666 107.3949 121.8853 126.3788 111.726 107.4703 110.8243 110.8114 110.8829 110.937 105.96 124.2546 107.6969 128.0443 122.9379 114.7327 122.3207 123.0026 124.1001 112.8972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 6 6 6 8 8 8 5 5 8 8 5 5 6 6 4 4 11 11 12 12 2 2 2 4 4 4 5 5 15 15 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 8 8 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 6 13 14 3 4 9 11 12 9 11 12 2 7 2 7 1 3 1 3 10 15 10 15 10 15 1 13 14 1 13 14 16 17 16 17 0.7593 -120.5408 122.1181 179.6661 -1.0289 100.5347 -138.7039 -22.5586 -75.3012 45.4603 161.6056 4.5994 -176.4755 -179.4507 -0.5255 177.0002 -3.7291 1.0732 -179.6561 -127.0794 53.976 112.9229 -66.0217 -6.3827 174.6727 178.5707 -60.1659 57.2906 -0.2957 120.9677 -121.5758 -178.423 1.7215 0.4426 -179.4128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 102 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 17 17 17 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= 3081 NPrTT= 15455 LenC2= 2920 LenP2D= 10270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.17D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00470 0.00570 0.00920 0.01270 0.01678 0.02926 0.03002 0.03059 0.04590 0.05233 0.05798 0.06203 0.06734 0.09772 0.10546 0.11710 0.13148 0.15136 0.15886 0.16010 0.18614 0.21797 0.22067 0.23338 0.24730 0.24994 0.25147 0.26062 0.26480 0.31367 0.31882 0.31925 0.32290 0.32478 0.32491 0.33088 0.34517 0.35759 0.36487 0.39481 0.44428 0.61256 0.90281 1.01653 RFO step: Lambda=-3.02383086D-08. 1 2 0.00118799 0.00000057 0.00000043 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.56452 3.51722 2.37179 2.35161 2.81744 2.66061 2.67018 2.86749 2.08751 2.08396 2.88864 2.08063 2.08019 2.56038 2.07594 2.07060 2.07275 1.58508 2.11440 2.09460 2.07374 1.95368 1.86518 1.85887 1.93116 1.93677 1.91547 2.16481 2.16276 1.95559 1.89059 1.91602 1.91702 1.91458 1.91507 1.91046 2.17787 1.91970 2.18560 2.15651 2.02233 2.10416 2.11845 2.12420 2.04053 0.01053 -2.07972 2.10197 3.13554 -0.01067 1.67501 -2.49129 -0.44465 -1.43404 0.68284 2.72949 0.03955 -3.10933 -3.13420 0.00010 3.11806 -0.02817 0.00825 -3.13798 -2.01923 1.14232 2.18561 -0.93602 0.05491 -3.06672 3.12610 -1.06593 1.03344 -0.00822 2.08294 -2.10088 -3.11940 0.02488 0.00133 -3.13757 -0.00006 0.00002 -0.00005 0.00002 0.00000 -0.00002 -0.00007 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00044 0.00014 -0.00008 0.00008 -0.00011 -0.00001 -0.00017 -0.00001 0.00002 0.00004 -0.00001 0.00003 0.00003 -0.00005 -0.00001 -0.00008 -0.00006 0.00005 -0.00003 0.00008 -0.00004 0.00000 -0.00003 0.00014 -0.00007 -0.00008 0.00004 -0.00009 0.00005 0.00004 0.00000 0.00013 0.00013 -0.00010 -0.00011 -0.00005 -0.00004 -0.00005 0.00010 -0.00005 0.00004 0.00001 -0.00003 -0.00008 0.00010 0.00018 0.00023 0.00012 -0.00001 -0.00008 -0.00108 -0.00119 -0.00108 -0.00124 -0.00135 -0.00124 -0.00004 0.00005 0.00012 0.00020 0.00009 0.00002 -0.00006 -0.00013 0.00030 0.00025 0.00039 0.00033 0.00043 0.00038 -0.00016 -0.00006 -0.00025 -0.00024 -0.00015 -0.00034 -0.00002 0.00012 0.00003 0.00017 0.00002 0.00005 0.00001 -0.00002 0.00006 0.00002 -0.00006 0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00003 0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00005 -0.00003 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00009 -0.00001 0.00010 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00006 0.00011 0.00012 0.00012 -0.00008 -0.00007 -0.00051 -0.00053 -0.00052 -0.00052 -0.00054 -0.00053 0.00008 0.00008 0.00009 0.00010 0.00001 0.00002 0.00000 0.00001 -0.00016 -0.00009 -0.00013 -0.00007 -0.00013 -0.00006 -0.00013 -0.00014 -0.00015 -0.00014 -0.00015 -0.00016 0.00013 -0.00004 0.00006 -0.00011 -0.00042 0.00019 -0.00007 0.00006 -0.00005 0.00000 -0.00023 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00006 -0.00006 0.00004 -0.00006 0.00009 -0.00002 0.00002 -0.00006 0.00016 -0.00008 -0.00009 0.00005 -0.00004 0.00001 0.00003 0.00000 0.00012 0.00015 -0.00011 -0.00011 -0.00005 -0.00014 -0.00006 0.00020 -0.00005 0.00003 0.00002 -0.00005 -0.00011 0.00016 0.00029 0.00035 0.00024 -0.00009 -0.00014 -0.00159 -0.00171 -0.00160 -0.00176 -0.00188 -0.00177 0.00004 0.00013 0.00021 0.00030 0.00010 0.00004 -0.00007 -0.00012 0.00014 0.00016 0.00025 0.00027 0.00030 0.00032 -0.00029 -0.00021 -0.00040 -0.00038 -0.00030 -0.00050 0.00011 0.00008 0.00009 0.00006 3.56410 3.51740 2.37172 2.35167 2.81740 2.66062 2.66994 2.86750 2.08752 2.08398 2.88862 2.08065 2.08020 2.56037 2.07593 2.07054 2.07269 1.58512 2.11433 2.09468 2.07373 1.95370 1.86512 1.85904 1.93108 1.93668 1.91552 2.16477 2.16278 1.95562 1.89059 1.91614 1.91717 1.91447 1.91496 1.91041 2.17774 1.91964 2.18580 2.15646 2.02237 2.10418 2.11840 2.12409 2.04070 0.01082 -2.07937 2.10221 3.13545 -0.01081 1.67342 -2.49301 -0.44625 -1.43580 0.68096 2.72772 0.03959 -3.10919 -3.13400 0.00040 3.11816 -0.02813 0.00819 -3.13810 -2.01909 1.14248 2.18586 -0.93576 0.05521 -3.06640 3.12581 -1.06613 1.03304 -0.00860 2.08264 -2.10137 -3.11930 0.02496 0.00142 -3.13751 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000015 0.003360 0.001188 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.868617e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 4 4 4 5 5 5 6 7 7 9 9 10 10 7 8 6 8 5 6 8 9 11 12 7 13 14 10 15 16 17 1.8863 1.8612 1.2551 1.2444 1.4909 1.4079 1.413 1.5174 1.1047 1.1028 1.5286 1.101 1.1008 1.3549 1.0985 1.0957 1.0969 -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 = -0.0001|-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 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 7 5 5 6 4 4 4 9 9 11 2 2 4 1 1 1 6 6 13 1 1 3 5 5 10 9 9 16 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 8 6 8 8 9 11 12 11 12 12 4 7 7 6 13 14 13 14 14 3 4 4 10 15 15 16 17 17 90.8184 121.1459 120.0117 118.8168 111.9375 106.8669 106.5056 110.6475 110.9688 109.7482 124.0347 123.9171 112.0468 108.3227 109.7799 109.8373 109.6975 109.7256 109.4613 124.7829 109.9906 125.2259 123.559 115.8713 120.5598 121.3783 121.7075 116.914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 7 7 6 6 6 8 8 8 5 5 8 8 5 5 6 6 4 4 11 11 12 12 2 2 2 4 4 4 5 5 15 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 7 7 7 8 8 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 6 13 14 3 4 9 11 12 9 11 12 2 7 2 7 1 3 1 3 10 15 10 15 10 15 1 13 14 1 13 14 16 17 16 0.6034 -119.1594 120.434 179.6532 -0.6112 95.9711 -142.7407 -25.4766 -82.1643 39.124 156.388 2.2662 -178.1512 -179.5767 0.0059 178.6516 -1.6142 0.473 -179.7928 -115.6935 65.4502 125.2261 -53.6302 3.1463 -175.7101 179.1124 -61.0731 59.2119 -0.4708 119.3437 -120.3713 -178.7286 1.4257 0.0763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.1347 AuxInfo=1/0/N:10,9,5,7,6,8,4,2,3,1/CRV:1.3,2.3,5.3,6.3,8.1,9.1/rA:17SO1O1NCC3CC3C3C3HHHHHHH/rB:;;;s4;s2s4;s1s6;s1s3s4;s5;s9;s5;s5;s7;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.863673 0.000000 2.668465 4.629973 0.000000 2.610669 2.309467 2.345069 0.000000 4.058481 2.842493 2.939711 1.493591 0.000000 2.681157 1.205644 3.583953 1.433331 2.541655 0.000000 1.811910 2.423748 3.836747 2.433047 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1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74106 1.22732 0.97788 1.00765 1.08926 0.82836 1.79804 1.78988 1.80864 0.21032 0.21173 0.20893 0.70161 0.59806 0.83439 0.56669 0.27237 0.85120 1.13246 0.85921 0.97621 0.83194 1.20109 1.17097 1.03640 0.33630 0.28739 0.33973 1.13245 0.85920 0.97747 0.82567 1.24804 1.08771 1.07580 0.37059 0.18296 0.35620 1.15928 0.83098 0.83043 0.68458 0.97793 0.97225 1.11534 0.17609 0.03654 0.40696 1.17432 0.81424 0.73516 0.69192 0.75281 0.97458 0.91273 0.06153 0.19820 0.12562 1.17451 0.81416 0.79779 0.16743 0.89233 0.84527 0.76699 0.04294 0.05142 0.12118 1.17419 0.81419 0.71670 0.83347 0.89173 0.86820 0.95765 0.14833 0.11251 0.29436 1.17444 0.81424 0.79140 0.36320 0.87239 0.88534 0.78944 0.16739 0.06833 0.18621 1.17445 0.81418 0.76425 0.41675 0.88909 0.85919 0.84776 0.03707 0.13638 0.07577 1.17443 0.81425 0.75831 0.57224 0.89979 0.85216 0.87881 0.14960 0.21447 0.25464 0.50307 0.24553 0.50039 0.25271 0.49776 0.19647 0.49774 0.19609 0.51539 0.22655 0.51843 0.25592 0.51826 0.25171 0.3212 -1.5615 -0.0804 1.5962 -60.5772 -76.3473 -63.6240 7.4635 -0.7258 2.3963 6.2723 -9.4978 3.2255 7.4635 -0.7258 2.3963 57.7426 -8.8101 17.8799 9.0963 -22.7548 2.8810 18.6144 -0.7009 -1.2891 -4.4344 -1439.4244 -720.0471 -185.8737 -9.3794 -70.5733 11.7768 45.1082 -40.0313 31.1730 -332.8235 -266.3659 -127.6838 2.8959 -9.7977 4.7314 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1347 AuxInfo=1/0/N:10,9,5,7,6,8,4,2,3,1/CRV:1.3,2.3,5.3,6.3,8.1,9.1/rA:17SO1O1NCC3CC3C3C3HHHHHHH/rB:;;;s4;s2s4;s1s6;s1s3s4;s5;s9;s5;s5;s7;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.997998 0.000000 2.766831 4.697641 0.000000 2.694236 2.352792 2.360846 0.000000 4.129551 2.891545 2.889753 1.490927 0.000000 2.776237 1.255099 3.599434 1.407937 2.525187 0.000000 1.886264 2.460279 3.899640 2.436106 3.850679 1.528603 0.000000 1.861232 3.603076 1.244420 1.412998 2.515322 2.428308 2.668794 0.000000 4.844055 3.658495 3.425058 2.493153 1.517413 3.398241 4.638010 3.263666 0.000000 5.926568 3.941470 4.770057 3.537360 2.532058 4.074758 5.402570 4.503518 1.354897 0.000000 4.408597 3.815480 2.597617 2.097348 1.104661 3.323717 4.485283 2.636097 2.169089 3.277745 0.000000 4.751131 2.475138 3.892711 2.091231 1.102785 2.585127 4.072074 3.360191 2.171715 2.663547 1.805448 0.000000 2.485130 2.806264 4.602572 3.162194 4.488896 2.164122 1.101024 3.411614 4.990339 5.586068 5.257726 4.703205 0.000000 2.485754 2.795731 4.616465 3.168955 4.511072 2.164306 1.100790 3.422803 5.494476 6.229324 5.054979 4.554736 1.797664 0.000000 4.765587 4.459491 3.027627 2.876703 2.228020 3.952038 4.946219 3.169646 1.098541 2.134493 2.555019 3.128293 5.258598 5.889947 0.000000 6.639315 4.877021 5.420815 4.450084 3.532736 4.985622 6.205756 5.263050 2.140640 1.095715 4.192939 3.756405 6.259983 7.101944 2.483982 0.000000 6.323455 3.614610 5.422936 3.809435 2.790082 4.072764 5.505767 4.997066 2.144993 1.096853 3.603684 2.461704 5.700797 6.198307 3.119405 1.868612 0.000000 1.7557054 0.8850072 0.6456777 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3081 NPrTT= 15455 LenC2= 2917 LenP2D= 10235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.12D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -835.184750568009 -834.811786289727 0.372964278282 -835.229879110501 -0.418092820774 -835.456863404615 -0.226984294114 -835.456453444789 0.000409959826 -835.454354173509 0.002099271280 -835.459915678260 -0.005561504751 -835.460014500516 -0.000098822255 -835.460019519483 -0.000005018967 -835.460115998743 -0.000096479260 -835.460115871226 0.000000127518 -835.460116164360 -0.000000293135 -835.460116252641 -0.000000088280 -835.460116265255 -0.000000012614 -835.460116266800 -0.000000001545 -835.460116266866 -0.000000000067 -835.460116266866 0.000000000000 -835.460116266874 -0.000000000008 -835.460116267 18 8.330063473038e+02 -3.169315079108e+03 9.001523335209e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29185578. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26374311e-01 -6.14326251e-01 -3.16169033e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.035997498 0.017559873 -0.015018615 0.036645085 -0.060647557 0.018151138 0.019509853 0.080018018 0.002321121 0.004796093 -0.003603386 0.003073749 -0.004522813 0.000032211 0.012953379 -0.016836263 0.057804385 -0.008933603 -0.008891724 -0.023479167 -0.002647456 -0.003822498 -0.076087732 0.004511712 -0.017293910 0.007153794 0.005168266 0.021126771 -0.008358759 -0.008421340 -0.003555560 -0.004133775 -0.004604170 -0.004465852 0.005686487 -0.006828734 0.003565820 0.003681899 0.003862984 0.005584018 0.003509949 -0.000628817 0.001480178 0.002952394 -0.003167634 0.003425771 0.005451696 -0.009156495 -0.000747473 -0.007540330 0.009364514 0.080018018 0.022517710 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -835.474124063430 -835.474135554861 -0.000011491430 -835.474135249023 0.000000305838 -835.474135641784 -0.000000392761 -835.474135674616 -0.000000032832 -835.474135678220 -0.000000003604 -835.474135678543 -0.000000000323 -835.474135678589 -0.000000000046 -835.474135678590 -0.000000000001 -835.474135678602 -0.000000000012 -835.474135679 10 8.324161783928e+02 -3.152472596793e+03 8.920949978423e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29185360. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 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 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 -88.125170 -18.787849 -18.781278 -14.085135 -10.054321 -10.047179 -9.967180 -9.961740 -9.924006 -9.911794 -7.726303 -5.749020 -5.744935 -5.735724 -1.007991 -0.989075 -0.902897 -0.777354 -0.724599 -0.669303 -0.652238 -0.601145 -0.537459 -0.504288 -0.464360 -0.449903 -0.446405 -0.425520 -0.407328 -0.399017 -0.389177 -0.385475 -0.360690 -0.355996 -0.341310 -0.327868 -0.269762 -0.262603 -0.248447 -0.239305 -0.238870 -0.089524 -0.050732 -0.040093 -0.030854 0.000732 0.076210 0.093072 0.102189 0.111447 0.114960 0.124337 0.141722 0.156500 0.161836 0.170876 0.199335 0.207153 0.223981 0.233553 0.248756 0.252884 0.269516 0.285244 0.294704 0.302517 0.321590 0.338227 0.345455 0.355380 0.372919 0.391223 0.411421 0.423966 0.443595 0.459310 0.478655 0.504946 0.536553 0.551690 0.564697 0.579293 0.594274 0.610748 0.630472 0.660012 0.712571 0.738404 0.755661 0.763839 0.783639 0.842091 0.864971 0.881475 0.898590 0.957576 0.971000 1.018328 1.046440 1.066126 1.085011 1.155742 1.195529 1.209242 1.313906 1.403108 1.629991 1.639195 5.087395 5.097666 5.174743 7.354115 22.307533 22.382110 22.392869 22.560617 22.562469 22.668385 31.435777 41.499712 41.508973 191.599723 121.096004 29.116913 29.117231 22.044631 15.957635 15.957822 15.954777 15.957874 15.957052 15.956906 18.392454 17.453969 17.459302 17.472825 2.422497 2.637066 2.252940 1.697714 1.669628 2.105403 1.640714 1.802973 1.482094 1.400961 1.154454 1.602235 1.636498 1.256839 1.491578 2.072801 2.025675 1.635526 1.603767 1.499502 1.942204 1.248937 2.138453 2.204822 1.303837 2.214797 2.168782 2.219249 1.613840 2.073347 2.155140 2.502464 1.476230 1.541619 1.102901 1.177356 1.403086 1.592807 1.287230 2.138096 1.547488 1.471427 1.022517 1.398082 1.587473 1.335263 1.754919 1.396206 1.268054 1.547652 2.047406 1.153299 1.708238 1.849473 2.244005 1.603877 1.943423 1.952671 2.145777 2.020676 2.962972 1.992609 3.078515 2.590330 2.294791 2.562095 2.803931 2.578455 2.127964 2.197719 2.351792 2.308742 2.551287 2.801556 2.679157 2.683799 2.636705 2.894394 2.902987 3.192330 2.801755 2.808093 2.850508 3.085039 2.695373 2.643494 2.659639 2.750183 2.671185 2.884471 3.012497 3.590084 5.087666 5.093630 13.840065 13.886869 13.872190 29.738202 57.402445 57.396707 57.405035 57.394033 57.387783 57.395740 80.075335 105.845091 105.845626 495.179881 8.324161783928D+02 PT683.200S 2017-11-30T08:48:46.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O N C C C C C C H H H H H H H 0.276603 -0.171696 -0.116088 -0.190388 -0.441112 0.325980 -0.811316 -0.112379 -0.014877 -0.568708 0.251399 0.246903 0.305769 0.306173 0.258063 0.225649 0.230025 0.00000 -10.04718 -9.96718 -9.96174 -9.92401 -9.91179 -7.72630 -5.74902 -5.74493 -5.73572 -1.00799 -0.98908 -0.90290 -0.77735 -0.72460 -0.66930 -0.65224 -0.60114 -0.53746 -0.50429 -0.46436 -0.44990 -0.44640 -0.42552 -0.40733 -0.39902 -0.38918 -0.38547 -0.36069 -0.35600 -0.34131 -0.32787 -0.26976 -0.26260 -0.24845 -0.23930 -0.23887 -0.08952 -0.05073 -0.04009 -0.03085 0.00073 0.07621 0.09307 0.10219 0.11145 0.11496 0.12434 0.14172 0.15650 0.16184 0.17088 0.19933 0.20715 0.22398 0.23355 0.24876 0.25288 0.26952 0.28524 0.29470 0.30252 0.32159 0.33823 0.34546 0.35538 0.37292 0.39122 0.41142 0.42397 0.44359 0.45931 0.47865 0.50495 0.53655 0.55169 0.56470 0.57929 0.59427 0.61075 0.63047 0.66001 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6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74111 1.22725 0.97883 1.00715 1.09587 0.84675 1.79634 1.78917 1.80852 0.21097 0.21212 0.20924 0.67409 0.58373 0.82863 0.56482 0.31625 0.86344 1.13255 0.85913 0.97933 0.85718 1.19011 1.14311 1.03478 0.35141 0.30238 0.36013 1.13255 0.85912 0.98119 0.85213 1.24578 1.05748 1.06595 0.38829 0.20606 0.37206 1.15927 0.83097 0.83388 0.67200 0.98262 0.97672 1.11214 0.14972 0.01863 0.39898 1.17431 0.81422 0.73755 0.68762 0.75564 0.98085 0.91040 0.05633 0.19915 0.12972 1.17456 0.81420 0.79724 0.19126 0.88370 0.83971 0.75365 0.04788 0.04717 0.13531 1.17428 0.81416 0.71858 0.83242 0.87089 0.84574 0.95992 0.13983 0.13239 0.28681 1.17457 0.81425 0.78963 0.41032 0.85066 0.86431 0.76826 0.15708 0.06420 0.19127 1.17448 0.81421 0.76302 0.43605 0.86044 0.87927 0.83547 0.05405 0.11608 0.08765 1.17448 0.81428 0.75971 0.58741 0.87221 0.86552 0.86185 0.16363 0.19148 0.25137 0.50697 0.23525 0.50650 0.25026 0.50196 0.19178 0.50205 0.19214 0.51285 0.23727 0.51205 0.26590 0.51121 0.26120 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O N C C C C C C H H H H H H H 0.245716 -0.210101 -0.160620 -0.134939 -0.445793 0.315324 -0.775020 -0.084541 -0.020721 -0.541930 0.257787 0.243237 0.306259 0.305811 0.249887 0.222047 0.227598 0.00000 1.10566322e-01 -5.45162324e-01 -6.84138437e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2810 -1.3857 -0.1739 1.4245 -61.0343 -76.9040 -63.6990 7.7538 -0.9054 2.0063 6.1782 -9.6916 3.5134 7.7538 -0.9054 2.0063 57.5437 -8.2622 16.9823 11.1637 -20.8657 -0.3574 19.4697 -1.1396 -1.7474 -3.7342 -1483.0914 -744.5318 -182.9443 -1.6273 -72.8642 28.9422 31.5403 -39.5828 21.8075 -338.7995 -269.2654 -130.1583 -1.5646 -10.0979 8.5695 0 -835.4741357 3.532E-9 2.494E-5 4.5933042,-7.205468,2.6121638,5.7647969,-0.6731258,1.491669 C01 [X(C6H7N1O2S1)] 0.1105663 -0.5451623 -0.0684138 @ 0.000007753 -0.000054058 0.000004774 -0.000028317 0.000037589 -0.000005370 -0.000017668 0.000024900 -0.000013483 -0.000053225 0.000036414 -0.000029685 -0.000005098 -0.000019629 -0.000003565 0.000005591 0.000000174 0.000015707 -0.000021095 0.000046254 -0.000005775 0.000097811 -0.000060078 0.000033298 0.000008866 -0.000004367 -0.000005613 0.000019723 -0.000023038 -0.000000108 0.000003732 0.000014612 -0.000010786 0.000009448 0.000000359 0.000003785 0.000001491 -0.000002505 0.000004702 0.000003475 0.000001488 0.000008655 0.000002039 -0.000010044 -0.000005945 -0.000017738 -0.000001792 0.000012554 -0.000016790 0.000013722 -0.000003145 150.1347 AuxInfo=1/0/N:10,9,5,7,6,8,4,2,3,1/CRV:1.3,2.3,5.3,6.3,8.1,9.1/rA:17SO1O1NCC3CC3C3C3HHHHHHH/rB:;;;s4;s2s4;s1s6;s1s3s4;s5;s9;s5;s5;s7;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000217658 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H7NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.1347 0 1 AuxInfo=1/0/N:10,9,5,7,6,8,4,2,3,1/CRV:1.3,2.3,5.3,6.3,8.1,9.1/rA:17SO1O1NCC3CC3C3C3HHHHHHH/rB:;;;s4;s2s4;s1s6;s1s3s4;s5;s9;s5;s5;s7;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12271.inp" -scrdir="/scratch/" chk=000217658-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 000217658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 16 14 12 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 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 (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| 0.000182 0.000052 0.058115 0.024538 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.446350e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 592.4872968228 122 280 122 41 41 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1347 AuxInfo=1/0/N:10,9,5,7,6,8,4,2,3,1/CRV:1.3,2.3,5.3,6.3,8.1,9.1/rA:17SO1O1NCC3CC3C3C3HHHHHHH/rB:;;;s4;s2s4;s1s6;s1s3s4;s5;s9;s5;s5;s7;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.997998 0.000000 2.766831 4.697641 0.000000 2.694236 2.352791 2.360847 0.000000 4.129551 2.891544 2.889753 1.490926 0.000000 2.776238 1.255098 3.599435 1.407937 2.525187 0.000000 1.886264 2.460279 3.899641 2.436106 3.850678 1.528603 0.000000 1.861232 3.603076 1.244421 1.412998 2.515322 2.428308 2.668794 0.000000 4.844056 3.658494 3.425058 2.493153 1.517413 3.398241 4.638010 3.263666 0.000000 5.926568 3.941469 4.770057 3.537360 2.532058 4.074758 5.402569 4.503518 1.354897 0.000000 4.408597 3.815479 2.597617 2.097348 1.104660 3.323716 4.485282 2.636097 2.169088 3.277744 0.000000 4.751132 2.475137 3.892712 2.091230 1.102785 2.585127 4.072074 3.360191 2.171714 2.663546 1.805448 0.000000 2.485130 2.806264 4.602572 3.162194 4.488895 2.164122 1.101023 3.411613 4.990338 5.586067 5.257725 4.703204 0.000000 2.485754 2.795731 4.616465 3.168955 4.511071 2.164305 1.100790 3.422803 5.494476 6.229324 5.054979 4.554735 1.797664 0.000000 4.765587 4.459490 3.027627 2.876703 2.228020 3.952038 4.946219 3.169646 1.098541 2.134492 2.555018 3.128293 5.258598 5.889946 0.000000 6.639316 4.877020 5.420815 4.450084 3.532737 4.985622 6.205756 5.263050 2.140641 1.095716 4.192939 3.756404 6.259983 7.101944 2.483982 0.000000 6.323455 3.614610 5.422936 3.809435 2.790081 4.072764 5.505767 4.997066 2.144993 1.096853 3.603683 2.461704 5.700796 6.198306 3.119405 1.868612 0.000000 C6H7NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1347 AuxInfo=1/0/N:10,9,5,7,6,8,4,2,3,1/CRV:1.3,2.3,5.3,6.3,8.1,9.1/rA:17SO1O1NCC3CC3C3C3HHHHHHH/rB:;;;s4;s2s4;s1s6;s1s3s4;s5;s9;s5;s5;s7;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;; 1.7557055 0.8850072 0.6456777 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= 3081 NPrTT= 15455 LenC2= 2917 LenP2D= 10235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.12D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -835.186516987759 -834.534152860328 0.652364127431 -835.085320622290 -0.551167761962 -835.469977155698 -0.384656533408 -835.466871266709 0.003105888989 -835.473599549794 -0.006728283086 -835.474115002318 -0.000515452523 -835.474138400166 -0.000023397848 -835.474151106781 -0.000012706615 -835.474152412661 -0.000001305881 -835.474144164800 0.000008247861 -835.474144251098 -0.000000086298 -835.474144271935 -0.000000020837 -835.474144448932 -0.000000176997 -835.474144480794 -0.000000031862 -835.474144481252 -0.000000000458 -835.474144481358 -0.000000000106 -835.474144481377 -0.000000000019 -835.474144481381 -0.000000000004 -835.474144481 19 8.324161514275e+02 -3.152472509806e+03 8.920949170748e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29185560. IVT= 64900 IEndB= 64900 NGot= 939524096 MDV= 911307941 LenX= 911307941 LenY= 911292616 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= 7503 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29175462. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.15D-15 1.85D-09 XBig12= 2.26D+02 8.52D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.15D-15 1.85D-09 XBig12= 1.27D+02 1.92D+00. 51 vectors produced by pass 2 Test12= 6.15D-15 1.85D-09 XBig12= 8.63D-01 1.21D-01. 51 vectors produced by pass 3 Test12= 6.15D-15 1.85D-09 XBig12= 1.08D-03 5.28D-03. 39 vectors produced by pass 4 Test12= 6.15D-15 1.85D-09 XBig12= 1.83D-07 5.36D-05. 7 vectors produced by pass 5 Test12= 6.15D-15 1.85D-09 XBig12= 3.29D-11 5.07D-07. 2 vectors produced by pass 6 Test12= 6.15D-15 1.85D-09 XBig12= 3.40D-15 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 252 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.585 5.489 101.665 -1.942 1.712 56.604 196.822 23.086 241.770 -11.101 8.975 91.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT435.900S 2017-11-30T08:50:42.000+01:00 -88.12518 -18.78785 -18.78128 -14.08513 -10.05432 -10.04717 -9.96718 -9.96174 -9.92401 -9.91180 -7.72631 -5.74903 -5.74494 -5.73573 -1.00799 -0.98908 -0.90290 -0.77736 -0.72460 -0.66930 -0.65224 -0.60114 -0.53746 -0.50429 -0.46436 -0.44991 -0.44641 -0.42552 -0.40733 -0.39902 -0.38918 -0.38547 -0.36069 -0.35599 -0.34131 -0.32787 -0.26976 -0.26260 -0.24845 -0.23931 -0.23888 -0.08952 -0.05073 -0.04009 -0.03085 0.00073 0.07622 0.09308 0.10219 0.11145 0.11497 0.12435 0.14173 0.15651 0.16185 0.17088 0.19934 0.20718 0.22406 0.23357 0.24877 0.25288 0.26956 0.28526 0.29471 0.30250 0.32159 0.33824 0.34546 0.35537 0.37291 0.39121 0.41142 0.42399 0.44360 0.45928 0.47867 0.50496 0.53656 0.55170 0.56469 0.57927 0.59427 0.61076 0.63051 0.66001 0.71256 0.73841 0.75565 0.76382 0.78363 0.84209 0.86498 0.88147 0.89857 0.95759 0.97100 1.01833 1.04646 1.06614 1.08500 1.15574 1.19554 1.20925 1.31390 1.40314 1.63002 1.63920 5.08739 5.09766 5.17476 7.35412 22.30754 22.38211 22.39287 22.56062 22.56247 22.66838 31.43579 41.49971 41.50897 191.59972 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O N C C C C C C H H H H H H H 0.245657 -0.210130 -0.160614 -0.135010 -0.445700 0.315398 -0.774870 -0.084547 -0.020834 -0.541904 0.257776 0.243205 0.306232 0.305783 0.249910 0.222049 0.227600 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O O N C C C C C C 0.245657 -0.210130 -0.160614 -0.135010 0.055281 0.315398 -0.162855 -0.084547 0.229075 -0.092256 0.00000 1.05541753e-01 5.37732080e-01 1.17996051e-01 1.12585094e+02 5.48925547e+00 1.01665158e+02 -1.94196446e+00 1.71227648e+00 5.66041165e+01 -5.2273 -0.0024 0.0026 0.0031 4.3175 10.0925 39.4656 60.9528 98.4721 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.2785 60.9225 98.4707 120.0177 160.8882 266.0337 326.7275 366.1106 387.2768 432.7582 469.9627 558.7475 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