Gaussian 09 GINC-KIMIK2078 CBGUSER 000263972 EM64L-G09RevD.01 6-Mar-2018 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 185.13580319999994 0 1 AuxInfo=1/0/N:12,9,8,11,10,2,7,5,6,3,4,1/CRV:3.3,4.3,5.3,8.2,9.2,11.1/rA:20SFOO1N2N2NC3CC3C3CHHHHHHHH/rB:;;;;s5;;s5;s2s8;s1s6s7;s3s4s8;s1;s9;s9;s12;s12;s12;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5328.inp" -scrdir="/scratch/" chk=000263972.chk nprocshared=4 mem=3GB #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 000263972 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 19 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 0 1 0 0 2 2 2 0 0 0 0 0 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 (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 1 1 2 3 3 4 5 5 6 7 7 7 8 8 9 9 12 12 12 10 12 9 11 20 11 6 8 10 10 18 19 9 11 13 14 15 16 17 1.7874 1.7976 1.3715 1.3767 0.9961 1.2053 1.3601 1.3001 1.3329 1.3761 1.0087 1.0124 1.5069 1.5021 1.1103 1.1111 1.1039 1.0993 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 6 5 10 10 18 5 5 9 2 2 2 8 8 13 1 1 6 3 3 4 1 1 1 15 15 16 1 3 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 20 8 10 18 19 19 9 11 11 8 13 14 13 14 14 6 7 7 4 8 8 15 16 17 16 17 17 106.7733 112.3808 119.4248 116.1473 120.9475 119.7077 116.4 129.9072 113.5997 116.4915 108.5404 107.2526 107.4118 112.084 111.0789 110.2703 130.3642 111.2888 118.3248 120.3749 109.3249 130.2984 112.1654 107.518 113.0166 108.3581 107.2597 108.3823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 10 20 20 8 6 6 5 5 18 18 19 19 5 5 5 11 11 11 5 5 9 9 1 1 1 1 1 3 3 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 12 12 12 11 11 6 8 8 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 6 7 15 16 17 4 8 10 9 11 1 7 1 6 1 6 2 13 14 2 13 14 3 4 3 4 26.1652 -155.6086 -75.2191 165.7542 46.1907 -0.469 179.0821 -170.6702 0.5513 -178.9751 9.0801 -169.0424 19.6416 -161.8936 179.5284 -2.0069 117.8783 -0.394 -124.248 -62.6066 179.1212 55.2671 132.2131 -48.2947 -47.381 132.1112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 120 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3896 LenP2D= 13107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.15D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00423 0.00705 0.01093 0.01338 0.01777 0.01864 0.01977 0.02011 0.03092 0.04445 0.04878 0.06324 0.07384 0.07705 0.10065 0.10522 0.14076 0.15730 0.15884 0.15963 0.16013 0.16032 0.16331 0.16710 0.21978 0.22592 0.23895 0.24385 0.25000 0.25110 0.25278 0.25511 0.25770 0.27263 0.28750 0.31669 0.32286 0.32595 0.32776 0.33310 0.33801 0.34095 0.43763 0.45597 0.46433 0.48032 0.48492 0.49569 0.50565 0.57002 0.66689 0.71804 0.98579 RFO step: Lambda=-8.45576943D-07. 1 2 3 0.00235359 0.00000232 0.00000000 0.00000157 0.00000079 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 3.47616 3.58003 2.79600 2.66190 1.87935 2.36929 2.62140 2.51074 2.53113 2.58978 1.92317 1.92769 2.84835 2.81785 2.08121 2.07891 2.07017 2.08256 2.07703 1.84423 1.89510 2.02983 1.98530 2.11516 2.06381 2.10161 2.18931 1.98797 2.10553 1.90471 1.85601 1.85403 1.93059 1.94586 1.96787 2.27704 1.95822 2.04667 2.12367 1.93561 2.22390 1.91827 1.81698 1.91010 1.96598 1.92576 1.92355 0.59060 -2.60735 -1.30105 2.87245 0.81639 -0.03062 3.11126 3.13841 0.00765 3.11993 0.07418 -3.00870 0.23095 -2.95887 -2.98790 0.10546 1.66706 -0.36903 -2.57355 -1.44338 2.80372 0.59920 2.96473 -0.17656 -0.20463 2.93727 -0.00007 -0.00017 0.00005 -0.00001 -0.00002 -0.00020 0.00037 0.00000 -0.00024 0.00005 0.00001 -0.00002 -0.00002 -0.00004 -0.00002 -0.00001 0.00006 -0.00002 0.00004 -0.00015 -0.00002 0.00013 -0.00026 -0.00004 0.00007 -0.00003 0.00005 -0.00010 0.00005 -0.00007 0.00002 -0.00001 0.00001 0.00004 -0.00001 -0.00013 -0.00004 0.00017 0.00005 -0.00005 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00007 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00006 -0.00010 -0.00004 -0.00010 0.00002 0.00006 -0.00001 0.00003 -0.00001 -0.00001 -0.00004 0.00003 0.00004 0.00000 0.00004 0.00002 0.00000 -0.00002 0.00000 -0.00006 -0.00007 -0.00005 -0.00001 -0.00004 0.00027 -0.00006 0.00000 0.00005 0.00000 -0.00001 0.00006 0.00016 0.00001 0.00003 0.00004 -0.00001 0.00003 -0.00002 0.00016 0.00015 0.00017 -0.00004 0.00009 -0.00005 0.00007 0.00002 -0.00011 -0.00009 0.00010 0.00011 -0.00005 0.00006 -0.00013 -0.00004 -0.00013 0.00018 0.00000 0.00005 -0.00005 -0.00009 0.00004 0.00002 -0.00007 0.00008 0.00002 -0.00057 -0.00019 -0.00058 -0.00048 -0.00053 -0.00014 -0.00014 -0.00077 -0.00012 -0.00069 -0.00033 -0.00071 0.00007 0.00038 0.00009 0.00040 0.00312 0.00308 0.00324 0.00372 0.00368 0.00383 -0.00097 -0.00097 -0.00150 -0.00150 -0.00010 -0.00064 0.00015 0.00000 -0.00006 -0.00020 0.00056 -0.00004 -0.00053 0.00006 -0.00002 -0.00002 -0.00008 -0.00031 -0.00001 -0.00002 0.00008 -0.00002 0.00004 0.00014 -0.00040 0.00000 -0.00087 -0.00031 0.00044 -0.00026 0.00013 -0.00038 0.00021 -0.00029 0.00001 -0.00018 0.00008 0.00030 0.00005 0.00008 -0.00030 0.00024 0.00030 -0.00038 0.00008 0.00018 0.00010 0.00015 -0.00036 -0.00012 0.00008 0.00054 0.00085 0.00110 0.00137 0.00116 0.00044 0.00053 0.00102 -0.00032 -0.00174 0.00026 -0.00005 0.00204 0.00230 0.00026 0.00053 -0.00285 -0.00273 -0.00307 -0.00132 -0.00120 -0.00155 0.00213 0.00223 0.00078 0.00088 -0.00010 -0.00070 0.00007 -0.00005 -0.00007 -0.00024 0.00083 -0.00010 -0.00053 0.00011 -0.00002 -0.00003 -0.00002 -0.00015 0.00000 0.00001 0.00012 -0.00003 0.00006 0.00012 -0.00023 0.00015 -0.00070 -0.00035 0.00053 -0.00030 0.00021 -0.00036 0.00011 -0.00038 0.00011 -0.00007 0.00003 0.00035 -0.00008 0.00004 -0.00043 0.00042 0.00031 -0.00033 0.00003 0.00009 0.00014 0.00017 -0.00043 -0.00004 0.00010 -0.00003 0.00065 0.00051 0.00089 0.00063 0.00030 0.00039 0.00026 -0.00044 -0.00243 -0.00007 -0.00076 0.00212 0.00269 0.00035 0.00093 0.00027 0.00035 0.00016 0.00240 0.00247 0.00229 0.00116 0.00126 -0.00072 -0.00063 3.47606 3.57933 2.79607 2.66185 1.87928 2.36905 2.62223 2.51063 2.53060 2.58989 1.92316 1.92766 2.84833 2.81770 2.08121 2.07892 2.07029 2.08253 2.07710 1.84435 1.89487 2.02998 1.98460 2.11481 2.06434 2.10131 2.18952 1.98761 2.10564 1.90434 1.85612 1.85396 1.93062 1.94622 1.96779 2.27707 1.95780 2.04709 2.12398 1.93528 2.22392 1.91837 1.81711 1.91027 1.96555 1.92571 1.92364 0.59057 -2.60670 -1.30054 2.87335 0.81701 -0.03033 3.11165 3.13866 0.00721 3.11750 0.07411 -3.00946 0.23307 -2.95618 -2.98754 0.10639 1.66733 -0.36868 -2.57338 -1.44099 2.80619 0.60148 2.96588 -0.17530 -0.20535 2.93665 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000371 0.000084 0.006432 0.002354 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.220364e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 3 4 5 5 6 7 7 7 8 8 9 9 12 12 12 10 12 9 11 20 11 6 8 10 10 18 19 9 11 13 14 15 16 17 1.8395 1.8945 1.4796 1.4086 0.9945 1.2538 1.3872 1.3286 1.3394 1.3705 1.0177 1.0201 1.5073 1.4911 1.1013 1.1001 1.0955 1.102 1.0991 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 10 11 6 5 10 10 18 5 5 9 2 2 2 8 8 13 1 1 6 3 3 4 1 1 1 15 15 16 1 3 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 20 8 10 18 19 19 9 11 11 8 13 14 13 14 14 6 7 7 4 8 8 15 16 17 16 17 17 105.6663 108.5814 116.3008 113.7494 121.1896 118.2476 120.4133 125.4383 113.9024 120.638 109.1321 106.3416 106.228 110.6147 111.4898 112.7507 130.4645 112.198 117.2653 121.6776 110.9024 127.42 109.9089 104.1052 109.4406 112.6422 110.3377 110.2111 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 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 12 12 10 10 10 20 20 8 6 6 5 5 18 18 19 19 5 5 5 11 11 11 5 5 9 1 1 1 1 1 3 3 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 12 12 12 11 11 6 8 8 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 6 7 15 16 17 4 8 10 9 11 1 7 1 6 1 6 2 13 14 2 13 14 3 4 3 33.8389 -149.3901 -74.5448 164.5793 46.7755 -1.7546 178.262 179.8174 0.4385 178.7587 4.2505 -172.386 13.2327 -169.5306 -171.194 6.0427 95.5153 -21.1439 -147.4534 -82.6997 160.6411 34.3316 169.8663 -10.1159 -11.7244 -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 = -0.0001|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.13580319999994 AuxInfo=1/0/N:12,9,8,11,10,2,7,5,6,3,4,1/CRV:3.3,4.3,5.3,8.2,9.2,11.1/rA:20SFOO1N2N2NC3CC3C3CHHHHHHHH/rB:;;;;s5;;s5;s2s8;s1s6s7;s3s4s8;s1;s9;s9;s12;s12;s12;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.197334 0.000000 6.236388 3.310914 0.000000 5.111467 3.731949 2.241894 0.000000 3.099747 3.407400 3.365720 2.942651 0.000000 2.838472 3.860830 4.518066 4.275565 1.360108 0.000000 2.621873 5.983535 6.784373 6.390464 3.541873 2.326069 0.000000 4.374606 2.338022 2.349545 2.459911 1.300051 2.297260 4.620688 0.000000 5.508907 1.371545 2.837306 3.612784 2.544531 2.935172 5.121508 1.506926 0.000000 1.787356 5.090682 5.618729 5.043543 2.285646 1.332862 1.376082 3.475018 4.256020 0.000000 5.087952 2.952616 1.376682 1.205301 2.347380 3.627946 5.886405 1.502141 2.558651 4.622275 0.000000 1.797616 5.584568 5.496867 3.862976 2.893291 3.301635 4.061788 3.896095 5.192762 2.877587 4.195213 0.000000 5.371742 2.004317 3.872372 4.528900 2.758605 2.594434 4.483688 2.182150 1.110331 3.871633 3.516135 5.364618 0.000000 6.323004 2.006925 2.528907 3.977429 3.277791 3.737151 5.880477 2.170203 1.111113 5.063926 2.816538 6.047713 1.822701 0.000000 2.438724 5.278530 4.624856 2.979033 2.528869 3.343738 4.558016 3.380926 4.819120 3.245523 3.381783 1.103903 5.183144 5.538910 0.000000 2.372656 6.554177 6.358675 4.530359 3.976136 4.376106 4.854337 4.932648 6.247312 3.807566 5.060037 1.099290 6.446197 7.096767 1.786461 0.000000 2.445279 4.936858 5.416409 3.746771 2.851596 3.208030 4.172381 3.651234 4.768263 3.012886 4.053996 1.097687 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1.328624 2.307113 4.615724 0.000000 5.493155 1.479578 2.774760 3.785449 2.521799 2.817283 4.970169 1.507282 0.000000 1.839502 4.771618 5.833678 4.914801 2.283615 1.339415 1.370453 3.488409 4.155560 0.000000 5.135756 3.273895 1.408618 1.253775 2.365205 3.644760 5.896215 1.491140 2.605028 4.645976 0.000000 1.894470 5.695226 5.711854 3.803538 2.942343 3.412968 4.141460 4.036465 5.334895 2.975712 4.309829 0.000000 5.306553 2.078230 3.800037 4.603753 2.693942 2.443190 4.289332 2.157253 1.101328 3.729323 3.500401 5.517243 0.000000 6.393860 2.075849 2.393937 4.019016 3.357624 3.797359 5.929551 2.167265 1.100110 5.121910 2.766729 6.191896 1.833100 0.000000 2.490490 5.368592 4.834944 2.802974 2.517019 3.393464 4.606886 3.432407 4.866308 3.296465 3.436611 1.095488 5.197187 5.590615 0.000000 2.412699 6.747716 6.610503 4.530642 4.026309 4.472542 4.898235 5.094637 6.423385 3.873446 5.218443 1.102044 6.618436 7.258541 1.828697 0.000000 2.486593 5.153218 5.653817 3.961910 2.969885 3.318344 4.147458 3.930730 5.068688 3.049259 4.313728 1.099119 5.278030 6.001943 1.801420 1.805410 0.000000 2.737301 6.453603 7.892380 6.970962 4.367321 3.243395 1.017699 5.523533 5.961224 2.087682 6.731861 4.364162 5.303088 6.932120 4.998159 4.928028 4.421077 0.000000 3.636835 5.284263 7.049892 6.649919 3.848299 2.486458 1.020087 4.705902 4.747312 2.059612 6.104822 4.984475 3.899531 5.661124 5.348796 5.818374 4.898332 1.768438 0.000000 7.057166 4.211570 0.994510 2.387362 4.312197 5.530643 7.812628 3.248168 3.762469 6.594834 1.966225 6.095824 4.792273 3.353321 5.146655 6.890212 6.087406 8.675782 7.939327 0.000000 1.1838650 0.4598768 0.3563096 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3892 LenP2D= 13036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.79D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1006.85449529703 -1006.77076271760 0.083732579434 -1006.98574377060 -0.214981053002 -1006.98767163431 -0.001927863710 -1007.08280346798 -0.095131833675 -1007.08567565971 -0.002872191724 -1007.08646563740 -0.000789977693 -1007.08667369345 -0.000208056055 -1007.08668726501 -0.000013571551 -1007.08668822754 -0.000000962534 -1007.08679947463 -0.000111247089 -1007.08679950018 -0.000000025554 -1007.08679956333 -0.000000063151 -1007.08679968584 -0.000000122502 -1007.08679970026 -0.000000014428 -1007.08679970097 -0.000000000701 -1007.08679970104 -0.000000000071 -1007.08679970102 0.000000000014 -1007.08679970103 -0.000000000009 -1007.08679970 19 1.004147258722e+03 -3.984288476160e+03 1.169311797188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09267775e+00 9.30210811e-01 6.96132045e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 9 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 0.028326357 0.004390747 0.012124091 -0.033725186 -0.024399488 -0.054109960 -0.023353462 0.015336100 0.015892695 0.025786187 -0.065968623 -0.016916143 0.011014571 -0.022167922 0.004814408 0.008196366 0.025875227 -0.009364758 -0.003122015 0.000834205 -0.003932872 -0.012536523 -0.001081085 0.006649333 0.025280859 0.032433462 0.040974585 -0.010055847 0.012091950 -0.000459658 -0.011001734 0.049408460 0.006500410 -0.026001258 -0.028245132 -0.003120448 0.002233115 -0.003258177 0.006161007 0.005096078 -0.000777214 0.001055254 0.003348245 0.002703644 -0.002737078 0.005069694 0.000424543 -0.001026435 0.000741221 0.002231058 -0.001845992 0.009097500 -0.004308941 -0.000779948 -0.007728608 0.004451225 0.003355731 0.003334441 0.000025960 -0.003234222 0.065968623 0.019025069 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1007.10873466946 -1007.10883023110 -0.000095561640 -1007.10881688838 0.000013342719 -1007.10883183522 -0.000014946831 -1007.10883667852 -0.000004843302 -1007.10883629363 0.000000384888 -1007.10883679238 -0.000000498746 -1007.10883684199 -0.000000049613 -1007.10883688385 -0.000000041858 -1007.10883688504 -0.000000001192 -1007.10883688508 -0.000000000042 -1007.10883688511 -0.000000000026 -1007.10883688508 0.000000000028 -1007.10883689 13 1.003431553565e+03 -3.963812353141e+03 1.159669515136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 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 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 -88.111324 -24.232364 -18.809976 -18.763598 -14.057201 -14.050026 -14.032202 -10.037510 -10.025846 -9.966718 -9.957125 -9.923074 -7.712215 -5.735764 -5.729992 -5.721705 -1.046250 -1.013907 -0.946831 -0.932315 -0.886478 -0.781561 -0.726046 -0.672643 -0.623991 -0.612315 -0.572422 -0.525256 -0.501012 -0.450316 -0.442863 -0.424430 -0.422499 -0.414146 -0.396606 -0.391984 -0.387226 -0.377607 -0.364329 -0.344072 -0.335578 -0.322138 -0.299556 -0.283552 -0.274134 -0.271885 -0.232447 -0.230817 -0.215344 -0.197475 -0.114741 -0.038400 -0.013788 -0.006280 -0.002112 0.038796 0.049978 0.090401 0.094716 0.115621 0.124332 0.138072 0.153522 0.163811 0.169468 0.177955 0.193474 0.216150 0.217430 0.236976 0.256846 0.263530 0.267321 0.278112 0.291684 0.303001 0.317136 0.330346 0.339544 0.356233 0.401350 0.408011 0.417764 0.424708 0.437971 0.449481 0.460342 0.477128 0.483286 0.510293 0.532995 0.550766 0.568010 0.600438 0.605234 0.615819 0.632129 0.649749 0.679479 0.687817 0.710986 0.738922 0.764901 0.796422 0.804201 0.831318 0.851984 0.891453 0.894429 0.915877 0.929555 0.940117 0.967439 1.023424 1.032037 1.066300 1.078620 1.113274 1.138015 1.175328 1.215147 1.235543 1.306268 1.374288 1.447394 1.579307 1.709023 1.906780 5.108558 5.120551 5.180274 7.356366 22.296289 22.368779 22.535464 22.543786 22.599225 31.410616 31.471843 31.517817 41.453791 41.539025 52.959207 191.597466 121.096280 37.169908 29.116272 29.117214 22.046095 22.045705 22.046209 15.957572 15.958422 15.958943 15.954468 15.956286 18.392843 17.452315 17.461843 17.472991 3.661687 2.509781 2.049125 2.814780 1.989222 2.003993 1.999724 1.862744 1.691007 1.760413 1.834077 1.714938 1.734060 1.612057 1.709787 1.690076 2.110938 1.962722 1.557426 1.849061 1.675746 1.185221 1.305542 2.183018 2.044832 1.691476 2.185553 2.775442 2.447291 2.681418 2.206629 2.087900 1.893352 2.031376 2.058645 2.069138 2.355786 2.405407 1.933292 1.655480 1.593237 2.443997 1.354219 1.677144 1.463537 2.536370 1.811386 1.094733 1.292649 1.617919 2.021699 1.523160 1.513014 1.632626 1.605049 1.334726 2.000773 1.525251 1.579557 1.546210 1.796556 1.457196 1.540599 1.785228 2.405615 2.195083 2.020500 2.285097 2.424014 1.978194 2.958811 2.244686 2.395478 2.676370 2.412403 3.090046 2.502721 2.538686 2.607428 2.459132 2.486256 2.285829 2.392162 2.448444 2.475921 2.540639 2.868859 2.670182 2.852939 2.870226 2.994982 2.856912 3.130860 3.054427 2.882008 2.929665 3.072977 3.040414 2.932507 2.657821 2.817202 2.627526 2.726824 2.992739 2.770345 2.994836 3.501684 4.025431 3.979959 4.851250 5.190439 6.074987 13.844880 13.874191 13.885869 29.724807 57.419440 57.399295 57.397009 57.393142 57.378429 80.073843 80.092501 80.045568 105.854308 105.842100 135.444717 495.161884 1.003431553565D+03 PT1197.100S Tue Mar 6 04:54:43 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S F O O N N N C C C C C H H H H H H H H 0.266222 -0.200267 -0.429659 -0.195231 -0.025430 -0.061066 -0.558346 0.046678 -0.297530 -0.178431 0.138467 -0.868308 0.231240 0.222347 0.322563 0.255860 0.275941 0.335304 0.335738 0.383908 0.00000 -14.05003 -14.03220 -10.03751 -10.02585 -9.96672 -9.95712 -9.92307 -7.71222 -5.73576 -5.72999 -5.72170 -1.04625 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H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74106 1.22734 0.97775 1.00823 1.08954 0.80860 1.79857 1.78862 1.80778 0.21112 0.21202 0.20982 0.69838 0.57907 0.81372 0.64166 0.30506 0.88036 1.13102 0.86138 1.02177 0.93487 1.38771 1.40966 1.10333 0.49172 0.52022 0.37851 1.13237 0.85938 0.95380 0.89156 1.03525 1.16252 1.24538 0.26781 0.39100 0.49552 1.13255 0.85915 0.97737 0.85646 1.24913 1.07327 1.04852 0.42380 0.24237 0.37796 1.15996 0.83000 0.90814 0.80428 1.00240 1.01970 0.82583 0.05534 0.16153 0.25491 1.15981 0.83027 0.89286 0.75389 0.92996 1.01302 0.95473 0.04724 0.18490 0.29772 1.15909 0.83134 0.82673 0.71795 0.99937 0.97929 1.16591 0.20464 0.18500 0.48924 1.17436 0.81418 0.77366 0.35669 0.86769 0.88588 0.82401 0.00528 0.05026 0.20044 1.17446 0.81415 0.75760 0.65001 0.95948 0.93830 0.65987 0.15096 0.13572 0.04258 1.17464 0.81420 0.79185 0.42985 0.88137 0.84885 0.75783 0.11410 0.12131 0.20162 1.17466 0.81396 0.80976 0.22583 0.78986 0.89743 0.74958 0.09396 0.11549 0.16906 1.17431 0.81431 0.73022 0.82759 0.92607 0.79815 0.95553 0.18533 0.16255 0.24085 0.51023 0.26281 0.51027 0.26147 0.49971 0.16130 0.50670 0.24745 0.50620 0.22443 0.48625 0.16641 0.48368 0.17390 0.47259 0.14179 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S F O O N N N C C C C C H H H H H H H H 0.201318 -0.240185 -0.434598 -0.240572 -0.022087 -0.064388 -0.558565 0.047530 -0.283134 -0.135625 0.160418 -0.814899 0.226953 0.228262 0.338983 0.245847 0.269374 0.347341 0.342412 0.385616 0.00000 1.26049573e+00 8.85187966e-01 1.01223137e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2039 2.2499 0.2573 3.9234 -59.8736 -67.3016 -80.7295 11.6437 -11.1757 2.6444 9.4280 1.9999 -11.4279 11.6437 -11.1757 2.6444 -140.5540 40.2013 -72.2582 -25.3685 15.6953 -22.4013 -67.9412 -2.5397 -30.5399 -2.3978 -2476.0418 -810.7300 -321.2048 192.9923 -92.8032 13.5903 115.9088 12.2561 116.3982 -404.0931 -523.8904 -211.1886 -12.3654 -28.7752 1.6106 0 -1007.1088369 4.081E-9 1.098E-4 7.0094674,1.486893,-8.4963604,8.6568041,-8.3088755,1.9660205 C01[X(C5H8F1N3O2S1)] 1.2604957 0.885188 0.1012231 @ -0.000084219 -0.000089398 -0.000052052 -0.000016302 -0.000033014 -0.000042145 -0.000015484 0.000029484 -0.000040362 -0.000063039 0.000183609 -0.000048813 -0.000142659 -0.000331143 0.000120606 0.000382347 0.000247444 -0.000218579 0.000009573 -0.000000723 0.000009292 -0.000089356 0.000058219 0.000069691 0.000051298 0.000038076 0.000117341 -0.000275279 -0.000013512 0.000116403 0.000128428 -0.000253243 -0.000002549 0.000112700 0.000163146 0.000004347 -0.000007564 -0.000011124 0.000000078 -0.000008637 0.000007840 -0.000036234 -0.000024004 -0.000019380 0.000057362 -0.000029268 -0.000004614 0.000022967 -0.000009301 0.000013443 -0.000040812 0.000001562 -0.000011880 -0.000046736 0.000059772 0.000011080 0.000009970 0.000019432 0.000015690 0.000000224 185.13580319999994 AuxInfo=1/0/N:12,9,8,11,10,2,7,5,6,3,4,1/CRV:3.3,4.3,5.3,8.2,9.2,11.1/rA:20SFOO1N2N2NC3CC3C3CHHHHHHHH/rB:;;;;s5;;s5;s2s8;s1s6s7;s3s4s8;s1;s9;s9;s12;s12;s12;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000263972 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H8FN3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 185.13580319999994 0 1 AuxInfo=1/0/N:12,9,8,11,10,2,7,5,6,3,4,1/CRV:3.3,4.3,5.3,8.2,9.2,11.1/rA:20SFOO1N2N2NC3CC3C3CHHHHHHHH/rB:;;;;s5;;s5;s2s8;s1s6s7;s3s4s8;s1;s9;s9;s12;s12;s12;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3230.inp" -scrdir="/scratch/" chk=000263972-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 000263972 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 19 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 0 1 0 0 2 2 2 0 0 0 0 0 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 (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| 0.000405 0.000111 0.026067 0.007873 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.203340e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 793.6024319500 144 332 144 50 50 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.13580319999994 AuxInfo=1/0/N:12,9,8,11,10,2,7,5,6,3,4,1/CRV:3.3,4.3,5.3,8.2,9.2,11.1/rA:20SFOO1N2N2NC3CC3C3CHHHHHHHH/rB:;;;;s5;;s5;s2s8;s1s6s7;s3s4s8;s1;s9;s9;s12;s12;s12;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.096790 0.000000 6.494780 3.340563 0.000000 4.942032 4.339980 2.326164 0.000000 3.096183 3.323926 3.572846 2.806611 0.000000 2.894093 3.513388 4.691620 4.189882 1.387185 0.000000 2.677085 5.519246 6.991664 6.258477 3.541550 2.313871 0.000000 4.420995 2.433700 2.388826 2.463237 1.328624 2.307113 4.615724 0.000000 5.493155 1.479579 2.774760 3.785449 2.521799 2.817283 4.970169 1.507281 0.000000 1.839502 4.771618 5.833677 4.914800 2.283614 1.339414 1.370454 3.488409 4.155560 0.000000 5.135756 3.273895 1.408618 1.253775 2.365205 3.644761 5.896215 1.491141 2.605028 4.645976 0.000000 1.894470 5.695225 5.711854 3.803537 2.942343 3.412967 4.141460 4.036465 5.334894 2.975712 4.309828 0.000000 5.306553 2.078230 3.800037 4.603753 2.693941 2.443190 4.289332 2.157252 1.101328 3.729323 3.500400 5.517242 0.000000 6.393861 2.075849 2.393937 4.019016 3.357624 3.797359 5.929551 2.167265 1.100110 5.121910 2.766729 6.191895 1.833100 0.000000 2.490490 5.368593 4.834944 2.802974 2.517020 3.393465 4.606886 3.432407 4.866308 3.296464 3.436611 1.095487 5.197187 5.590616 0.000000 2.412700 6.747716 6.610504 4.530642 4.026310 4.472543 4.898235 5.094638 6.423385 3.873446 5.218443 1.102045 6.618437 7.258542 1.828698 0.000000 2.486593 5.153218 5.653818 3.961910 2.969886 3.318344 4.147457 3.930730 5.068688 3.049259 4.313728 1.099118 5.278030 6.001943 1.801419 1.805410 0.000000 2.737301 6.453604 7.892380 6.970963 4.367322 3.243395 1.017699 5.523533 5.961225 2.087683 6.731861 4.364162 5.303088 6.932121 4.998160 4.928028 4.421078 0.000000 3.636835 5.284264 7.049893 6.649919 3.848299 2.486458 1.020087 4.705902 4.747312 2.059613 6.104822 4.984475 3.899531 5.661124 5.348796 5.818374 4.898331 1.768438 0.000000 7.057166 4.211570 0.994509 2.387362 4.312196 5.530643 7.812627 3.248168 3.762468 6.594833 1.966225 6.095823 4.792272 3.353321 5.146655 6.890212 6.087406 8.675782 7.939327 0.000000 C5H8FN3O2S 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 0 185.13580319999994 AuxInfo=1/0/N:12,9,8,11,10,2,7,5,6,3,4,1/CRV:3.3,4.3,5.3,8.2,9.2,11.1/rA:20SFOO1N2N2NC3CC3C3CHHHHHHHH/rB:;;;;s5;;s5;s2s8;s1s6s7;s3s4s8;s1;s9;s9;s12;s12;s12;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;; 1.1838650 0.4598768 0.3563096 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= 4278 NPrTT= 21596 LenC2= 3892 LenP2D= 13036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.79D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1006.87027489859 -1006.36636194129 0.503912957307 -1006.78904407103 -0.422682129742 -1007.03257354906 -0.243529478028 -1007.08286211831 -0.050288569256 -1007.10652539460 -0.023663276291 -1007.10827471813 -0.001749323528 -1007.10875058231 -0.000475864181 -1007.10879408619 -0.000043503880 -1007.10880468837 -0.000010602173 -1007.10880525621 -0.000000567847 -1007.10883149590 -0.000026239686 -1007.10883136465 0.000000131252 -1007.10883153871 -0.000000174064 -1007.10883162129 -0.000000082579 -1007.10883163736 -0.000000016068 -1007.10883163852 -0.000000001163 -1007.10883163855 -0.000000000026 -1007.10883163857 -0.000000000021 -1007.10883163857 -0.000000000001 -1007.10883164 20 1.003431590318e+03 -3.963812343155e+03 1.159669489249e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 402653184 MDV= 348068403 LenX= 348068403 LenY= 348047226 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032377. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.46D-15 1.59D-09 XBig12= 6.88D+02 2.14D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.46D-15 1.59D-09 XBig12= 1.65D+02 3.09D+00. 60 vectors produced by pass 2 Test12= 7.46D-15 1.59D-09 XBig12= 8.77D-01 1.92D-01. 60 vectors produced by pass 3 Test12= 7.46D-15 1.59D-09 XBig12= 8.19D-04 3.23D-03. 47 vectors produced by pass 4 Test12= 7.46D-15 1.59D-09 XBig12= 1.00D-07 4.37D-05. 8 vectors produced by pass 5 Test12= 7.46D-15 1.59D-09 XBig12= 1.33D-11 3.72D-07. 3 vectors produced by pass 6 Test12= 7.46D-15 1.59D-09 XBig12= 1.79D-15 7.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 298 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.404 -10.433 116.588 -0.178 -8.223 56.699 398.866 -33.453 233.560 9.159 -17.638 91.469 (Enter /mnt/data/applications/G09/g09/l716.exe) PT579.400S Tue Mar 6 04:57:16 2018 -88.11132 -24.23236 -18.80998 -18.76360 -14.05720 -14.05002 -14.03220 -10.03751 -10.02585 -9.96672 -9.95713 -9.92308 -7.71222 -5.73577 -5.72999 -5.72171 -1.04625 -1.01391 -0.94683 -0.93231 -0.88648 -0.78156 -0.72605 -0.67264 -0.62399 -0.61232 -0.57242 -0.52526 -0.50101 -0.45031 -0.44286 -0.42443 -0.42250 -0.41415 -0.39661 -0.39198 -0.38723 -0.37761 -0.36433 -0.34407 -0.33558 -0.32214 -0.29956 -0.28355 -0.27413 -0.27188 -0.23245 -0.23082 -0.21534 -0.19747 -0.11474 -0.03840 -0.01379 -0.00628 -0.00212 0.03880 0.04998 0.09040 0.09472 0.11562 0.12433 0.13807 0.15352 0.16380 0.16947 0.17795 0.19346 0.21615 0.21741 0.23697 0.25684 0.26352 0.26731 0.27812 0.29166 0.30300 0.31712 0.33032 0.33953 0.35622 0.40133 0.40801 0.41775 0.42470 0.43797 0.44948 0.46034 0.47713 0.48329 0.51029 0.53300 0.55076 0.56800 0.60045 0.60525 0.61583 0.63213 0.64975 0.67947 0.68782 0.71099 0.73893 0.76489 0.79642 0.80421 0.83131 0.85200 0.89145 0.89443 0.91588 0.92956 0.94012 0.96744 1.02340 1.03204 1.06631 1.07862 1.11328 1.13801 1.17533 1.21514 1.23556 1.30626 1.37426 1.44742 1.57930 1.70901 1.90679 5.10855 5.12056 5.18028 7.35638 22.29629 22.36877 22.53546 22.54378 22.59923 31.41061 31.47185 31.51782 41.45380 41.53903 52.95920 191.59747 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 S F O O N N N C C C C C H H H H H H H H 0.201327 -0.240193 -0.434594 -0.240534 -0.022088 -0.064428 -0.558553 0.047572 -0.283098 -0.135646 0.160362 -0.814940 0.226940 0.228251 0.338992 0.245859 0.269386 0.347344 0.342423 0.385618 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S F O O N N N C C C C C 0.201327 -0.240193 -0.048976 -0.240534 -0.022088 -0.064428 0.131214 0.047572 0.172093 -0.135646 0.160362 0.039297 0.00000 -1.32114102e+00 6.64555419e-01 -4.42479085e-01 1.84404351e+02 -1.04326903e+01 1.16587872e+02 -1.78104509e-01 -8.22331263e+00 5.66994731e+01 -4.0467 0.0006 0.0016 0.0016 1.9127 8.4930 29.2988 37.6724 64.1170 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.2940 37.6352 64.1028 76.4795 79.9829 106.5457 155.2255 194.5975 230.2202 248.0010 265.0176 326.8824 336.7523 405.5208 465.4981 490.4783 520.4200 539.5674 556.2409 588.7559 619.8465 629.3680 644.6663 654.7960 737.0415 802.3629 896.9841 956.3359 979.0401 989.3157 1001.9269 1049.3667 1162.7616 1179.8213 1224.8996 1292.2978 1339.6675 1349.3090 1364.5592 1432.0042 1443.8253 1456.5117 1470.6579 1550.2319 1610.4514 1642.3914 3023.4071 3058.4243 3135.7975 3143.5491 3183.4585 3525.5354 3534.1725 3682.0654 9.1610 5.5346 6.8704 7.7220 5.1892 6.0924 1.4386 5.1651 2.6107 4.6251 3.2598 6.2415 3.9767 5.4106 5.0603 1.2109 4.1261 1.5981 2.8939 3.0033 2.7109 2.7373 4.5614 4.9882 9.9852 4.0983 9.2100 3.7196 1.1969 1.9422 1.2362 2.6559 1.5075 3.7113 1.3764 3.0448 3.3938 1.2616 1.2213 1.0646 1.0991 1.7678 1.8781 3.9509 1.4422 8.8464 1.0292 1.0555 1.1110 1.1035 1.1065 1.0451 1.0642 1.1046 0.0046 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