Gaussian 09 GINC-KIMIK2132 CBGUSER 000029391 EM64L-G09RevD.01 3-May-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 188.22899999999993 0 1 AuxInfo=1/0/N:9,10,11,7,8,6,5,12,4,3,1,2/E:(1,2)(4,5)/CRV:8.3,12.1/rA:30SS1NNCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s8;s4;s1s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32455.inp" -scrdir="/scratch/" chk=000029391.chk nprocshared=8 mem=31GB #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 000029391 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 32 32 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 30 12 5 7 8 6 11 12 6 13 14 15 16 9 17 18 10 19 20 21 22 23 24 25 26 27 28 29 1.7748 1.341 1.6871 1.4572 1.4643 1.4643 1.4658 1.4654 1.4084 1.5217 1.0983 1.0943 1.0954 1.0935 1.5147 1.0949 1.0975 1.5147 1.0926 1.0972 1.0944 1.0955 1.0961 1.0944 1.0955 1.0962 1.0946 1.0927 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 12 5 5 7 6 6 11 3 3 3 6 6 13 4 4 4 5 5 15 3 3 3 9 9 17 3 3 3 10 10 19 7 7 7 21 21 22 8 8 8 24 24 25 4 4 4 27 27 28 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 30 7 8 8 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 2 4 4 96.7756 110.6487 110.6503 110.2532 113.6739 123.6436 122.6555 110.3417 111.2966 111.3472 110.173 106.7542 106.7746 111.2294 109.6234 105.5073 110.0926 113.9704 106.1776 111.4891 110.4674 111.8411 105.6794 109.5696 107.5382 111.4866 111.4136 112.003 103.9729 109.9541 107.6522 112.5769 111.8982 109.5259 109.0455 106.3369 107.1684 112.5327 111.8206 109.6628 108.9202 106.3939 107.2341 110.8551 111.0413 108.5022 107.3455 109.2975 109.7825 117.3408 116.4939 126.161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 30 30 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 11 11 11 12 12 12 6 6 6 12 12 12 6 6 11 11 3 3 3 13 13 13 14 14 14 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 4 6 13 14 6 13 14 9 17 18 9 17 18 10 19 20 10 19 20 5 15 16 5 15 16 27 28 29 27 28 29 1 2 1 2 4 15 16 4 15 16 4 15 16 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 -0.3413 -179.6314 -178.3938 58.9723 -60.0356 59.1022 -63.5317 177.4605 57.2602 174.4509 -65.8058 179.9955 -62.8138 56.9295 -177.2701 -61.6049 59.0445 59.9954 175.6607 -63.69 89.9765 -148.033 -34.0857 -91.8751 30.1154 144.0628 -18.8499 -138.0841 101.1768 162.9809 43.7467 -76.9924 -178.7684 2.0126 -0.7826 179.9985 178.7871 57.0693 -62.0947 -57.9231 -179.6409 61.1951 57.6525 -64.0653 176.7707 -75.5514 47.6793 166.3709 164.3936 -72.3756 46.3159 48.8016 172.0324 -69.2761 -74.6709 48.3029 167.1172 165.1783 -71.8479 46.9664 50.1679 173.1418 -68.0439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 32182 LenC2= 6176 LenP2D= 19748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.94D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00151 0.00368 0.00521 0.00636 0.00783 0.00861 0.00899 0.01011 0.01078 0.01667 0.01923 0.04316 0.04512 0.04577 0.04678 0.05042 0.05597 0.05608 0.05643 0.05709 0.05738 0.05761 0.05785 0.05838 0.07293 0.07514 0.09084 0.09459 0.09524 0.09731 0.12691 0.12841 0.12980 0.13466 0.14228 0.15656 0.15906 0.16003 0.16015 0.16031 0.16067 0.16142 0.16334 0.16743 0.17222 0.19072 0.20801 0.21126 0.22112 0.23178 0.24844 0.25792 0.26672 0.26905 0.29219 0.30194 0.31044 0.32190 0.33654 0.33964 0.34110 0.34124 0.34167 0.34187 0.34226 0.34263 0.34290 0.34319 0.34339 0.34382 0.34456 0.34496 0.34671 0.35090 0.35272 0.35557 0.36796 0.37036 0.37678 0.39606 0.40593 0.48289 0.50800 RFO step: Lambda=-3.90395920D-08. 1 2 3 0.00177061 0.00000187 0.00000000 0.00000136 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.52411 2.60835 3.22975 2.79574 2.80700 2.80536 2.81318 2.79731 2.58581 2.93095 2.10452 2.08843 2.08310 2.08814 2.91199 2.08859 2.11573 2.91275 2.09251 2.11719 2.08878 2.08675 2.09045 2.08763 2.08625 2.09035 2.07961 2.08854 2.09066 1.61945 1.99441 1.98864 2.00262 2.05452 2.09661 2.13169 1.92574 1.94568 1.92886 1.91516 1.88307 1.86335 1.96455 1.89470 1.88750 1.89746 1.92362 1.89469 1.96507 1.88120 1.94303 1.89773 1.91381 1.85913 1.97870 1.87501 1.94796 1.89085 1.91123 1.85470 1.95312 1.92159 1.92624 1.88184 1.88198 1.89746 1.95404 1.92210 1.92617 1.88353 1.87630 1.90007 1.89933 1.93877 1.93861 1.89422 1.89772 1.89427 2.11408 1.96861 2.20045 0.00953 -3.14147 -2.16951 1.98103 -0.08832 1.76394 -0.36870 -2.43805 1.22405 -2.96619 -0.93330 -2.71585 -0.62290 1.40999 -2.66988 -0.58136 1.44520 1.26738 -2.92728 -0.90073 1.58278 -2.59906 -0.54653 -1.53058 0.57076 2.62329 -0.09290 -2.17727 1.99568 3.01986 0.93548 -1.17475 -3.11654 0.01509 0.05457 -3.09698 -3.08526 1.09816 -0.97653 -0.93474 -3.03450 1.17400 1.08914 -1.01062 -3.08531 -1.04044 1.05211 -3.13632 -3.12380 -1.03125 1.06351 1.13306 -3.05757 -0.96282 -1.10270 0.99293 3.09122 3.10103 -1.08652 1.01177 1.08523 -3.10232 -1.00403 0.00001 -0.00002 0.00004 0.00001 -0.00001 -0.00002 0.00004 0.00000 -0.00003 0.00003 -0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 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 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00030 0.00005 0.00022 0.00011 0.00007 0.00009 0.00006 0.00000 -0.00005 0.00009 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00005 -0.00007 0.00001 0.00009 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00004 -0.00012 -0.00041 0.00005 0.00003 0.00007 -0.00010 -0.00010 -0.00005 0.00006 0.00000 -0.00001 0.00011 -0.00004 -0.00001 -0.00005 -0.00006 -0.00006 0.00023 -0.00002 -0.00001 0.00001 0.00003 0.00002 -0.00003 0.00018 -0.00020 0.00003 -0.00006 0.00005 -0.00003 -0.00003 0.00004 -0.00005 -0.00003 0.00004 0.00002 0.00014 -0.00002 -0.00014 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00005 -0.00001 -0.00002 -0.00007 0.00010 -0.00003 -0.00001 0.00005 0.00004 0.00014 0.00000 0.00053 0.00063 0.00049 0.00007 0.00009 0.00005 -0.00064 -0.00061 -0.00065 -0.00169 -0.00178 -0.00192 -0.00112 -0.00121 -0.00135 0.00012 0.00002 0.00026 0.00012 0.00002 0.00026 0.00031 0.00026 0.00030 0.00031 0.00026 0.00030 -0.00003 0.00003 -0.00003 0.00003 0.00005 0.00013 -0.00009 -0.00008 0.00000 -0.00021 0.00005 0.00012 -0.00009 0.00081 0.00078 0.00080 0.00080 0.00078 0.00080 0.00082 0.00079 0.00081 -0.00080 -0.00068 -0.00079 -0.00062 -0.00051 -0.00061 -0.00058 -0.00047 -0.00057 0.00021 -0.00008 -0.00004 0.00003 0.00000 -0.00004 0.00005 0.00002 -0.00003 0.00002 -0.00008 0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00004 -0.00007 0.00001 -0.00005 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00006 -0.00003 -0.00004 -0.00003 0.00004 -0.00001 0.00002 -0.00008 0.00012 -0.00004 0.00003 -0.00004 -0.00005 -0.00001 0.00000 0.00006 0.00003 -0.00004 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00008 0.00007 -0.00001 -0.00005 0.00002 0.00006 0.00002 0.00005 0.00006 0.00002 -0.00007 -0.00009 0.00013 0.00001 0.00000 0.00000 -0.00007 -0.00008 0.00002 0.00002 -0.00005 -0.00001 0.00000 0.00002 -0.00002 -0.00004 0.00006 -0.00031 -0.00031 0.00050 0.00059 0.00062 0.00066 0.00075 0.00078 0.00001 -0.00003 0.00000 -0.00016 -0.00019 -0.00016 -0.00109 -0.00115 -0.00104 -0.00091 -0.00097 -0.00087 -0.00029 -0.00025 -0.00030 -0.00012 -0.00007 -0.00013 0.00081 0.00079 0.00078 0.00063 0.00061 0.00060 -0.00026 -0.00026 -0.00008 -0.00007 0.00008 0.00008 0.00007 -0.00003 -0.00004 -0.00004 -0.00009 -0.00009 -0.00010 -0.00019 -0.00012 -0.00016 -0.00018 -0.00011 -0.00015 -0.00018 -0.00011 -0.00015 -0.00028 -0.00019 -0.00028 -0.00029 -0.00020 -0.00029 -0.00034 -0.00025 -0.00034 -0.00009 -0.00002 0.00018 0.00014 0.00007 0.00005 0.00011 0.00002 -0.00008 0.00011 -0.00008 0.00001 -0.00003 -0.00005 -0.00001 -0.00003 0.00001 -0.00014 0.00002 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00006 -0.00018 -0.00044 0.00001 0.00000 0.00011 -0.00011 -0.00008 -0.00013 0.00018 -0.00003 0.00002 0.00006 -0.00009 -0.00002 -0.00005 0.00001 -0.00003 0.00019 -0.00003 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00010 -0.00013 0.00002 -0.00011 0.00007 0.00003 0.00000 0.00010 0.00001 -0.00001 -0.00003 -0.00007 0.00027 -0.00001 -0.00014 0.00002 -0.00008 -0.00008 0.00002 0.00000 -0.00006 0.00004 -0.00002 0.00000 -0.00009 0.00006 0.00003 -0.00032 -0.00026 0.00054 0.00073 0.00062 0.00119 0.00138 0.00127 0.00007 0.00006 0.00006 -0.00079 -0.00081 -0.00081 -0.00277 -0.00293 -0.00296 -0.00203 -0.00219 -0.00222 -0.00017 -0.00023 -0.00004 0.00001 -0.00005 0.00014 0.00112 0.00105 0.00108 0.00094 0.00087 0.00090 -0.00029 -0.00023 -0.00011 -0.00005 0.00014 0.00021 -0.00001 -0.00011 -0.00004 -0.00026 -0.00004 0.00003 -0.00019 0.00062 0.00067 0.00065 0.00063 0.00067 0.00065 0.00063 0.00068 0.00066 -0.00108 -0.00087 -0.00106 -0.00091 -0.00070 -0.00090 -0.00092 -0.00072 -0.00091 3.52402 2.60833 3.22993 2.79588 2.80708 2.80542 2.81329 2.79733 2.58573 2.93106 2.10443 2.08844 2.08307 2.08810 2.91198 2.08856 2.11574 2.91261 2.09253 2.11724 2.08878 2.08676 2.09044 2.08763 2.08626 2.09034 2.07960 2.08855 2.09066 1.61939 1.99423 1.98820 2.00262 2.05452 2.09672 2.13158 1.92566 1.94555 1.92904 1.91512 1.88308 1.86341 1.96447 1.89468 1.88745 1.89747 1.92359 1.89487 1.96504 1.88120 1.94305 1.89773 1.91382 1.85912 1.97880 1.87488 1.94798 1.89074 1.91130 1.85473 1.95312 1.92168 1.92625 1.88183 1.88196 1.89739 1.95432 1.92209 1.92603 1.88355 1.87622 1.89999 1.89936 1.93878 1.93855 1.89427 1.89770 1.89428 2.11399 1.96867 2.20048 0.00921 3.14146 -2.16897 1.98176 -0.08770 1.76514 -0.36732 -2.43678 1.22413 -2.96613 -0.93324 -2.71664 -0.62371 1.40918 -2.67265 -0.58429 1.44224 1.26535 -2.92947 -0.90295 1.58260 -2.59929 -0.54658 -1.53058 0.57072 2.62343 -0.09178 -2.17622 1.99676 3.02080 0.93635 -1.17385 -3.11683 0.01486 0.05446 -3.09703 -3.08513 1.09837 -0.97654 -0.93485 -3.03454 1.17374 1.08910 -1.01059 -3.08550 -1.03982 1.05278 -3.13567 -3.12317 -1.03057 1.06416 1.13370 -3.05689 -0.96216 -1.10378 0.99206 3.09016 3.10012 -1.08723 1.01087 1.08431 -3.10304 -1.00494 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000012 0.008939 0.001771 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.084725e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 30 12 5 7 8 6 11 12 6 13 14 15 16 9 17 18 10 19 20 21 22 23 24 25 26 27 28 29 1.8649 1.3803 1.7091 1.4794 1.4854 1.4845 1.4887 1.4803 1.3684 1.551 1.1137 1.1052 1.1023 1.105 1.541 1.1052 1.1196 1.5414 1.1073 1.1204 1.1053 1.1043 1.1062 1.1047 1.104 1.1062 1.1005 1.1052 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 12 5 5 7 6 6 11 3 3 3 6 6 13 4 4 4 5 5 15 3 3 3 9 9 17 3 3 3 10 10 19 7 7 7 21 21 22 8 8 8 24 24 25 4 4 4 27 27 28 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 30 7 8 8 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 2 4 4 92.7876 114.2713 113.9407 114.7415 117.7155 120.1269 122.137 110.3369 111.4794 110.5156 109.7304 107.8917 106.762 112.5605 108.5583 108.146 108.7162 110.2152 108.5576 112.5903 107.7846 111.3273 108.732 109.653 106.5204 113.3711 107.4303 111.6099 108.3377 109.5053 106.2663 111.9055 110.0987 110.3655 107.8215 107.8296 108.7165 111.9585 110.1281 110.3615 107.9183 107.5041 108.8661 108.8238 111.0835 111.0739 108.531 108.7313 108.5338 121.1278 112.7933 126.0764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 30 30 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 11 11 11 12 12 12 6 6 6 12 12 12 6 6 11 11 3 3 3 13 13 13 14 14 14 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 4 6 13 14 6 13 14 9 17 18 9 17 18 10 19 20 10 19 20 5 15 16 5 15 16 27 28 29 27 28 29 1 2 1 2 4 15 16 4 15 16 4 15 16 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 0.5461 180.007 -124.3036 113.5046 -5.0601 101.0666 -21.1252 -139.6899 70.1331 -169.95 -53.4741 -155.6066 -35.6896 80.7863 -152.9729 -33.3093 82.804 72.6154 -167.7211 -51.6078 90.6863 -148.9153 -31.3141 -87.696 32.7024 150.3036 -5.3227 -124.7483 114.3442 173.025 53.5993 -67.3082 -178.5643 0.8647 3.1269 -177.4441 -176.7726 62.92 -55.951 -53.5567 -173.864 67.265 62.4029 -57.9045 -176.7755 -59.6128 60.2815 -179.6979 -178.9804 -59.0862 60.9345 64.9196 -175.1861 -55.1655 -63.1801 56.8909 177.1139 177.6759 -62.2531 57.9699 62.1791 -177.7499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.22899999999993 AuxInfo=1/0/N:9,10,11,7,8,6,5,12,4,3,1,2/E:(1,2)(4,5)/CRV:8.3,12.1/rA:30SS1NNCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s8;s4;s1s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.957447 0.000000 6.257671 4.794531 0.000000 2.713613 2.762985 3.743669 0.000000 4.886453 3.825509 1.457221 2.465625 0.000000 4.118425 3.219445 2.445510 1.465804 1.521652 0.000000 7.188065 5.725471 1.464315 4.867502 2.402633 3.752923 0.000000 6.905918 5.767714 1.464286 4.213318 2.402632 2.858007 2.402675 0.000000 7.019854 5.341914 2.462425 5.114327 2.860669 4.254474 1.514699 3.758595 0.000000 8.332777 6.911590 2.462379 5.649272 3.755201 4.230860 2.884088 1.514714 4.278637 0.000000 3.011902 4.116366 4.508496 1.465450 3.255572 2.453803 5.544166 4.644607 5.981184 6.134772 0.000000 1.774777 1.687094 4.632376 1.408428 3.364408 2.533732 5.655812 5.355773 5.558175 6.714988 2.521627 0.000000 4.997781 4.540016 2.119477 2.710006 1.098258 2.161994 2.666051 2.702495 3.217674 4.116033 3.013154 3.753839 0.000000 4.598356 3.255161 2.117075 2.653232 1.094321 2.114945 2.673471 3.366448 2.499983 4.572465 3.667993 3.099279 1.759952 0.000000 4.401689 2.814318 2.679292 2.104014 2.158814 1.095376 4.038423 3.196890 4.412892 4.319658 3.328946 2.679417 3.070056 2.472364 0.000000 4.699135 4.158658 2.774966 2.049736 2.205258 1.093502 4.143095 2.589099 4.947833 3.939820 2.464869 3.305983 2.562391 3.064594 1.750156 0.000000 8.172775 6.509572 2.112918 5.789750 3.357213 4.552282 1.094946 2.682069 2.095151 2.536771 6.493927 6.574974 3.694835 3.652542 4.681164 4.832636 0.000000 7.398372 6.339215 2.131781 5.104135 2.730189 4.133864 1.097495 2.657021 2.147658 3.233533 5.510073 6.017457 2.530684 3.119987 4.657620 4.397563 1.768514 0.000000 6.562987 5.500235 2.122754 3.863332 2.688013 2.510598 3.365399 1.092586 4.577612 2.070585 4.283169 5.027826 3.106536 3.682926 2.732576 1.946819 3.663168 3.688944 0.000000 7.023812 6.308677 2.133511 4.376930 2.678775 3.241731 2.712651 1.097210 4.114369 2.152341 4.479015 5.643134 2.512821 3.701287 3.866323 2.848619 3.117785 2.501379 1.767669 0.000000 6.344727 4.984550 2.880566 4.700515 2.716070 4.132281 2.182831 4.196074 1.094364 4.999013 5.488707 5.055822 2.859342 2.125217 4.450441 4.920043 3.026672 2.452595 4.942840 4.380885 0.000000 6.911587 4.833604 2.659845 5.110146 3.080189 4.224123 2.175341 4.046963 1.095482 4.488304 6.189291 5.361652 3.737672 2.558859 4.111805 5.011619 2.533848 3.071242 4.696529 4.637517 1.783293 0.000000 8.016338 6.339836 3.391710 6.186302 3.914036 5.336183 2.146058 4.536130 1.096096 4.808150 6.997188 6.608789 4.143925 3.566246 5.492069 5.985590 2.326661 2.537120 5.449178 4.815859 1.753248 1.763629 0.000000 8.983252 7.590076 2.872818 6.333545 4.201178 4.967428 2.724185 2.182309 4.129282 1.094372 6.763149 7.396128 4.401537 4.934412 5.152497 4.764477 2.140115 2.875405 3.008134 2.465606 4.904645 4.513993 4.430197 0.000000 8.484068 6.717006 2.662766 5.877366 4.030310 4.413591 3.131096 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3.993878 4.585725 3.712989 2.794945 7.303806 6.431027 4.653052 5.096245 6.503960 7.061577 7.969558 7.370268 7.055303 6.833060 1.785077 1.788846 0.000000 1.341019 2.713000 6.878263 3.644106 5.582551 4.880987 7.754538 7.692160 7.371470 9.042448 4.254455 2.347288 5.858708 5.088094 4.916404 5.601475 8.697490 8.092403 7.369035 7.942967 6.709627 7.101854 8.329836 9.697150 9.054130 9.631147 5.295146 3.990933 4.398764 0.000000 1.1885485 0.3082341 0.2787696 -9.94032 -9.93305 -9.91511 -9.91411 -9.91008 -9.87962 -9.87521 -7.70701 -7.63277 -5.73019 -5.72368 -5.71653 -5.65640 -5.64889 -5.64352 -0.89477 -0.85524 -0.75968 -0.70244 -0.69642 -0.67386 -0.64871 -0.62181 -0.58629 -0.56451 -0.51034 -0.50384 -0.46208 -0.44502 -0.43433 -0.42596 -0.41480 -0.41075 -0.39443 -0.38814 -0.37151 -0.35429 -0.34849 -0.33773 -0.32941 -0.32166 -0.31997 -0.31093 -0.30905 -0.30291 -0.29162 -0.28637 -0.22480 -0.18934 -0.17448 -0.16845 -0.05444 -0.00370 0.03100 0.06759 0.07394 0.07888 0.08718 0.09596 0.10918 0.11523 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2.183059 4.380860 1.103995 6.082300 6.656079 4.358866 4.838844 4.322062 3.639661 3.220247 4.455413 2.513176 3.105820 5.020171 3.980886 5.190793 1.785968 0.000000 9.182371 8.036806 3.475812 6.511756 4.617051 5.230281 4.160038 2.187665 5.386743 1.106165 6.742681 7.653928 4.634491 5.502219 5.629351 4.694630 3.658500 4.719689 2.489562 2.511222 6.070381 5.271864 6.065599 1.783009 1.797826 0.000000 4.012545 4.853079 4.247439 2.110332 3.220778 2.545085 5.608207 4.384308 6.178805 5.491676 1.100480 3.375461 2.813121 3.949155 3.545092 2.236872 6.345782 5.878065 3.511099 4.928980 5.769115 6.300812 7.228152 6.411845 5.359073 5.868476 0.000000 2.739676 4.427820 5.155713 2.142368 3.796294 3.309889 6.275502 5.555476 6.694226 6.867235 1.105208 2.788857 3.316852 4.076802 4.194466 3.548650 7.184847 6.302260 4.846863 5.898272 6.045051 7.014223 7.644571 7.671620 6.850110 7.321012 1.790431 0.000000 2.884710 4.513893 5.520486 2.143108 4.352096 3.245194 6.764084 5.950319 6.988094 6.991555 1.106332 2.876886 4.202288 4.809608 3.908314 3.159576 7.604494 7.070163 5.170502 6.574032 6.369305 7.032293 8.025934 7.862048 6.692399 7.468646 1.793594 1.795210 0.000000 1.380280 2.816824 6.897777 3.610038 5.552403 4.849897 7.434280 7.988468 7.008500 9.205998 4.175798 2.373459 5.776870 5.100914 4.862396 5.643691 8.512106 7.457308 7.696603 8.436002 5.962506 7.315605 7.695110 9.706564 9.024673 10.004336 5.248757 4.027562 4.182358 0.000000 1.1765308 0.3232339 0.2656491 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 32182 LenC2= 6165 LenP2D= 19660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.60D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1220.24559189627 -1220.33352826807 -0.087936371792 -1220.45806153090 -0.124533262838 -1220.45012787845 0.007933652451 -1220.47924005718 -0.029112178728 -1220.48460688591 -0.005366828734 -1220.48482357219 -0.000216686271 -1220.48485250601 -0.000028933820 -1220.48485452605 -0.000002020046 -1220.48482584234 0.000028683716 -1220.48482617161 -0.000000329276 -1220.48482604741 0.000000124206 -1220.48482619907 -0.000000151661 -1220.48482621138 -0.000000012314 -1220.48482621150 -0.000000000120 -1220.48482621164 -0.000000000136 -1220.48482621163 0.000000000010 -1220.48482621 17 1.216927121032e+03 -4.751542767224e+03 1.377564977438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383423. IVT= 109770 IEndB= 109770 NGot= 4160749568 MDV= 4049954918 LenX= 4049954918 LenY= 4049924893 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.62678600e-01 1.21957410e+00 -1.10190429e+00 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 16 16 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018578914 0.031029143 -0.031545820 -0.015098153 -0.010258121 0.015115759 -0.001730565 0.001137433 0.003320353 0.024324086 -0.019714730 0.002438137 0.007702539 -0.001318668 0.007793853 0.012033695 -0.002980003 0.011568916 -0.003617796 -0.014501671 0.009666502 -0.007650747 0.002241757 0.017018663 -0.000475419 -0.012746412 -0.007436619 -0.014445594 0.006848048 -0.000127991 0.007958296 -0.000815530 -0.000921512 -0.035798406 0.013543948 0.000040125 0.001308622 0.006587396 -0.015295359 -0.000214940 -0.005111413 0.002023713 -0.000369642 -0.006337855 0.004428160 -0.003777257 0.005348614 -0.001726721 -0.004312016 0.005764120 0.003892025 -0.002418340 0.006559520 -0.013753542 0.009831867 0.000911915 0.001485141 0.000469675 0.006704491 -0.014308363 0.005876810 -0.002080433 -0.002485289 0.002267793 0.000314016 0.005331153 -0.004769994 -0.004273662 -0.002735321 -0.005489539 -0.003073825 -0.002111368 0.001760287 -0.004365134 0.003544259 -0.002036868 0.006536707 0.001404915 -0.004322813 0.000198236 0.000215857 0.005737794 -0.001291641 -0.005541595 0.005324644 0.009368035 -0.001316877 0.003353066 -0.014224285 0.010018845 0.035798406 0.009882379 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1220.50579262416 -1220.50580227169 -0.000009647522 -1220.50580225078 0.000000020905 -1220.50580230150 -0.000000050715 -1220.50580230529 -0.000000003796 -1220.50580230748 -0.000000002186 -1220.50580230758 -0.000000000106 -1220.50580230758 -0.000000000002 -1220.50580230757 0.000000000019 -1220.50580231 9 1.216159409380e+03 -4.734266460080e+03 1.369487720562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383423. IVT= 109770 IEndB= 109770 NGot= 4160749568 MDV= 4049954918 LenX= 4049954918 LenY= 4049924893 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.101865 -88.035599 -14.059673 -13.985589 -10.000584 -9.947284 -9.935036 -9.922760 -9.922612 -9.915275 -9.884082 -9.872543 -7.704383 -7.637552 -5.727542 -5.722095 -5.713900 -5.661417 -5.653363 -5.648740 -0.899268 -0.834048 -0.735797 -0.698858 -0.684509 -0.671642 -0.640777 -0.622570 -0.580324 -0.558477 -0.506393 -0.498356 -0.458172 -0.438607 -0.426417 -0.415120 -0.414093 -0.395239 -0.386011 -0.375948 -0.365416 -0.355696 -0.352631 -0.338859 -0.331560 -0.320834 -0.310653 -0.308561 -0.305470 -0.301828 -0.293179 -0.285865 -0.226955 -0.192946 -0.179658 -0.158239 -0.055553 -0.024595 0.020786 0.061158 0.076698 0.077706 0.086900 0.090677 0.103376 0.108816 0.119163 0.124414 0.128805 0.132590 0.143169 0.144122 0.152352 0.165533 0.174526 0.177362 0.179729 0.182489 0.191561 0.194574 0.199811 0.216827 0.220774 0.225042 0.225432 0.236027 0.248614 0.277834 0.284587 0.286665 0.298750 0.307695 0.313921 0.327403 0.332408 0.340276 0.343546 0.361804 0.382282 0.397217 0.405480 0.411538 0.419245 0.429192 0.449836 0.455742 0.460486 0.491474 0.498756 0.515458 0.525788 0.559215 0.566191 0.591460 0.600319 0.638918 0.655999 0.673883 0.727876 0.754184 0.776911 0.795983 0.817286 0.838431 0.864009 0.886534 0.888942 0.910388 0.925801 0.960510 0.976510 0.980524 1.009153 1.035658 1.050787 1.062819 1.080373 1.085314 1.097581 1.103098 1.115903 1.132829 1.150542 1.177126 1.208364 1.221069 1.248226 1.286693 1.347292 1.356514 1.462036 1.514733 5.087199 5.111255 5.149136 5.194879 5.203365 5.220670 7.320101 7.431323 22.395848 22.492446 22.517952 22.540607 22.560673 22.628629 22.650856 22.654771 31.455363 31.538534 191.550167 191.676062 121.095969 121.096160 22.047273 22.049673 15.959201 15.957206 15.957620 15.959466 15.958232 15.959381 15.957097 15.956876 18.390460 18.391261 17.450640 17.458518 17.471628 17.449809 17.464045 17.468865 1.874957 1.727767 1.918642 1.493421 1.411644 1.846782 1.713439 2.003676 1.531063 1.383081 1.342943 1.536436 1.328282 1.112342 1.182493 1.249288 1.315361 1.050054 1.217968 1.222609 1.304539 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1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74104 1.22736 0.97735 1.00872 1.08039 0.86977 1.79172 1.79612 1.80840 0.21213 0.21042 0.21005 0.61164 0.68264 0.81905 0.45206 0.55688 0.94195 0.74104 1.22737 0.97736 1.00956 1.06302 0.87188 1.80628 1.78981 1.79991 0.21043 0.21325 0.21198 0.78943 0.57783 0.69861 0.85375 0.33515 0.80227 1.15933 0.83101 0.82291 0.74138 0.89272 0.90340 1.22996 0.05164 0.02531 0.43249 1.15922 0.83114 0.82850 0.64037 0.98329 0.95060 1.13315 0.09091 -0.05367 0.36187 1.17434 0.81423 0.73452 0.62590 0.79702 0.95683 0.87693 0.01285 0.22088 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H H H H H H H H 0.002280 0.021062 -0.090165 0.074628 -0.349516 -0.440831 -0.329596 -0.327245 -0.679220 -0.670501 -0.632257 -0.536216 0.200639 0.248139 0.282966 0.224740 0.202007 0.190235 0.198946 0.190020 0.239352 0.220545 0.202824 0.211398 0.225111 0.206581 0.235749 0.257811 0.261080 0.159433 0.00000 -5.77652312e-01 1.50518934e+00 -3.29032053e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4682 3.8258 -0.8363 4.1823 -89.0523 -90.3176 -92.4917 4.9420 0.0231 0.9025 1.5682 0.3030 -1.8712 4.9420 0.0231 0.9025 -113.2500 78.7506 58.2390 -42.6525 13.2375 7.7451 -40.0311 19.5493 16.3661 3.9861 -4089.7573 -1226.5219 -291.4396 73.3568 114.2440 203.2982 -15.6951 160.8320 -19.0427 -880.8550 -775.2526 -254.0506 22.0988 45.6255 55.7793 0 -1220.5058023 2.94E-9 1.973E-5 1.1659139,0.2252547,-1.3911686,3.6742287,0.017183,0.6709995 C01 [X(C8H18N2S2)] -0.5776523 1.5051893 -0.3290321 @ 0.000019738 -0.000004404 -0.000022216 0.000007423 -0.000042907 -0.000006928 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-0.000008547 -0.000011857 0.000020587 -0.000015311 188.22899999999993 AuxInfo=1/0/N:9,10,11,7,8,6,5,12,4,3,1,2/E:(1,2)(4,5)/CRV:8.3,12.1/rA:30SS1NNCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s8;s4;s1s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000029391 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H18N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.22899999999993 0 1 AuxInfo=1/0/N:9,10,11,7,8,6,5,12,4,3,1,2/E:(1,2)(4,5)/CRV:8.3,12.1/rA:30SS1NNCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s8;s4;s1s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1799.inp" -scrdir="/scratch/" chk=000029391-Freq.chk nprocshared=8 mem=31GB #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 000029391 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 32 32 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000301 0.000071 0.081024 0.031258 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.660204e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 928.1135858114 172 384 172 56 56 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.22899999999993 AuxInfo=1/0/N:9,10,11,7,8,6,5,12,4,3,1,2/E:(1,2)(4,5)/CRV:8.3,12.1/rA:30SS1NNCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s8;s4;s1s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.113543 0.000000 6.333851 4.708359 0.000000 2.706907 2.747317 3.817397 0.000000 4.929866 3.681568 1.479443 2.528515 0.000000 4.134478 3.123448 2.487821 1.488672 1.550991 0.000000 7.109707 4.991021 1.485403 4.851810 2.490346 3.616666 0.000000 7.241904 6.045369 1.484534 4.645417 2.484965 3.403309 2.501214 0.000000 6.932993 4.302949 2.517838 4.941194 3.122614 3.796278 1.540957 3.823437 0.000000 8.481420 7.086159 2.528837 5.802989 3.809047 4.429084 3.172830 1.541359 4.311451 0.000000 2.916792 4.115631 4.637244 1.480275 3.390965 2.541084 5.859673 5.070710 6.207970 6.244475 0.000000 1.864878 1.709109 4.624798 1.368354 3.315372 2.476566 5.352180 5.685334 5.115138 6.852721 2.493703 0.000000 4.984466 4.376576 2.153041 2.741750 1.113662 2.193639 3.204053 2.547550 4.099678 4.044047 3.136507 3.669117 0.000000 4.716503 3.103493 2.134507 2.777807 1.105150 2.163360 2.499987 3.339296 2.806963 4.637352 3.852226 3.102163 1.780868 0.000000 4.406936 2.684333 2.747127 2.115617 2.172079 1.102330 3.566839 3.909676 3.310654 4.702562 3.397855 2.606436 3.093013 2.462894 0.000000 4.771317 4.127118 2.715983 2.112295 2.193404 1.104998 4.067104 3.205825 4.428044 4.021265 2.612556 3.318248 2.581556 3.085853 1.792058 0.000000 8.156260 6.028470 2.104959 5.795125 3.410575 4.463851 1.105235 2.568094 2.165636 2.722058 6.722174 6.384850 4.016589 3.577248 4.396279 4.716412 0.000000 7.172071 5.196137 2.160928 5.136184 2.736044 4.120097 1.119597 2.962256 2.188271 3.875180 6.078514 5.540244 3.185894 2.467145 4.222484 4.691714 1.782913 0.000000 6.795528 6.059548 2.101138 4.197941 2.529147 3.129278 3.415356 1.107309 4.607234 2.162377 4.338279 5.397816 2.306036 3.559871 3.860526 2.690482 3.637294 3.826382 0.000000 7.703801 6.594039 2.164292 5.261335 2.966131 4.177006 2.739350 1.120372 4.243546 2.187287 5.605545 6.238029 2.747503 3.620225 4.756582 4.116558 2.731673 2.790807 1.782233 0.000000 5.984491 3.254634 2.807116 4.255241 2.850503 3.355454 2.206177 4.262667 1.105336 5.005984 5.617252 4.207211 3.857841 2.260636 2.813035 4.196991 3.101914 2.583613 4.857990 4.696221 0.000000 7.209569 4.553132 2.784126 5.106181 3.541904 3.847043 2.182529 3.995527 1.104263 4.168730 6.372740 5.350814 4.590362 3.473291 3.173288 4.298245 2.496590 3.105203 4.722417 4.636670 1.785578 0.000000 7.754315 4.990103 3.468937 5.941033 4.100567 4.870494 2.187400 4.646170 1.106219 5.028036 7.227548 5.986996 4.999834 3.638609 4.367043 5.531066 2.513712 2.497885 5.529359 4.896345 1.787251 1.796407 0.000000 9.105146 7.393939 2.848773 6.476113 4.288994 5.054439 2.942036 2.206733 4.016852 1.104726 7.079461 7.393903 4.647575 4.924158 5.166072 4.816058 2.150029 3.636439 3.099943 2.564601 4.892482 3.888039 4.527077 0.000000 8.303858 6.880952 2.772947 5.603362 3.959057 4.191532 3.560288 2.183059 4.380860 1.103996 6.082300 6.656080 4.358866 4.838844 4.322063 3.639662 3.220248 4.455413 2.513176 3.105820 5.020171 3.980887 5.190793 1.785968 0.000000 9.182370 8.036805 3.475812 6.511756 4.617050 5.230281 4.160038 2.187664 5.386742 1.106165 6.742681 7.653928 4.634491 5.502218 5.629351 4.694630 3.658499 4.719689 2.489561 2.511222 6.070380 5.271864 6.065599 1.783008 1.797826 0.000000 4.012545 4.853079 4.247439 2.110332 3.220778 2.545085 5.608207 4.384308 6.178805 5.491676 1.100481 3.375461 2.813121 3.949155 3.545093 2.236872 6.345783 5.878065 3.511099 4.928980 5.769115 6.300812 7.228152 6.411845 5.359073 5.868476 0.000000 2.739676 4.427820 5.155714 2.142368 3.796295 3.309890 6.275502 5.555476 6.694227 6.867235 1.105208 2.788857 3.316852 4.076803 4.194466 3.548650 7.184848 6.302261 4.846864 5.898273 6.045052 7.014224 7.644572 7.671620 6.850111 7.321012 1.790431 0.000000 2.884710 4.513892 5.520487 2.143108 4.352096 3.245194 6.764084 5.950319 6.988094 6.991555 1.106332 2.876886 4.202289 4.809608 3.908314 3.159576 7.604494 7.070163 5.170503 6.574032 6.369305 7.032292 8.025935 7.862048 6.692399 7.468646 1.793594 1.795210 0.000000 1.380279 2.816825 6.897778 3.610037 5.552403 4.849897 7.434280 7.988468 7.008501 9.205997 4.175797 2.373459 5.776870 5.100914 4.862395 5.643691 8.512107 7.457308 7.696603 8.436002 5.962506 7.315605 7.695111 9.706564 9.024673 10.004335 5.248756 4.027562 4.182358 0.000000 C8H18N2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.22899999999993 AuxInfo=1/0/N:9,10,11,7,8,6,5,12,4,3,1,2/E:(1,2)(4,5)/CRV:8.3,12.1/rA:30SS1NNCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s8;s4;s1s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1765311 0.3232339 0.2656491 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 32182 LenC2= 6165 LenP2D= 19660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.60D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1220.28265461876 -1220.24818119493 0.034473423826 -1220.28489547235 -0.036714277416 -1220.30747790672 -0.022582434370 -1220.47085522608 -0.163377319367 -1220.49273946833 -0.021884242249 -1220.50519672948 -0.012457261147 -1220.50548625922 -0.000289529741 -1220.50560460542 -0.000118346201 -1220.50561546231 -0.000010856889 -1220.50561899457 -0.000003532258 -1220.50574069042 -0.000121695852 -1220.50574042382 0.000000266602 -1220.50574083773 -0.000000413910 -1220.50574099466 -0.000000156935 -1220.50574106852 -0.000000073860 -1220.50574106921 -0.000000000690 -1220.50574106938 -0.000000000168 -1220.50574106937 0.000000000010 -1220.50574107 19 1.216159670645e+03 -4.734267266030e+03 1.369488268504e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383711. IVT= 110058 IEndB= 110058 NGot= 4160749568 MDV= 4049954630 LenX= 4049954630 LenY= 4049924605 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749092 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282470. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.98D-15 1.08D-09 XBig12= 3.19D+02 1.30D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.98D-15 1.08D-09 XBig12= 1.78D+02 4.07D+00. 90 vectors produced by pass 2 Test12= 6.98D-15 1.08D-09 XBig12= 6.61D-01 8.26D-02. 90 vectors produced by pass 3 Test12= 6.98D-15 1.08D-09 XBig12= 2.12D-04 1.90D-03. 41 vectors produced by pass 4 Test12= 6.98D-15 1.08D-09 XBig12= 1.38D-08 1.56D-05. 3 vectors produced by pass 5 Test12= 6.98D-15 1.08D-09 XBig12= 8.00D-13 1.56D-07. 2 vectors produced by pass 6 Test12= 6.98D-15 1.08D-09 XBig12= 2.58D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 406 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.615 -0.896 152.239 7.489 -2.853 89.181 254.129 -12.646 317.023 19.040 -11.911 145.895 (Enter /mnt/data/applications/G09/g09/l716.exe) PT958.800S Wed May 3 06:42:23 2017 -88.10186 -88.03559 -14.05966 -13.98556 -10.00059 -9.94728 -9.93503 -9.92276 -9.92260 -9.91527 -9.88408 -9.87254 -7.70438 -7.63755 -5.72754 -5.72209 -5.71390 -5.66141 -5.65336 -5.64873 -0.89926 -0.83404 -0.73579 -0.69885 -0.68451 -0.67164 -0.64077 -0.62257 -0.58032 -0.55847 -0.50639 -0.49835 -0.45817 -0.43860 -0.42641 -0.41511 -0.41409 -0.39523 -0.38601 -0.37594 -0.36541 -0.35569 -0.35263 -0.33885 -0.33156 -0.32083 -0.31065 -0.30856 -0.30547 -0.30183 -0.29318 -0.28586 -0.22695 -0.19294 -0.17965 -0.15822 -0.05555 -0.02459 0.02079 0.06117 0.07672 0.07771 0.08690 0.09069 0.10338 0.10883 0.11917 0.12443 0.12883 0.13259 0.14318 0.14413 0.15235 0.16553 0.17454 0.17737 0.17973 0.18250 0.19156 0.19458 0.19982 0.21683 0.22079 0.22505 0.22545 0.23603 0.24863 0.27783 0.28460 0.28667 0.29876 0.30770 0.31393 0.32740 0.33239 0.34026 0.34353 0.36180 0.38228 0.39721 0.40546 0.41154 0.41924 0.42920 0.44982 0.45575 0.46049 0.49147 0.49875 0.51547 0.52580 0.55921 0.56620 0.59147 0.60035 0.63893 0.65600 0.67389 0.72786 0.75419 0.77692 0.79600 0.81731 0.83841 0.86403 0.88654 0.88894 0.91041 0.92581 0.96052 0.97652 0.98054 1.00916 1.03563 1.05079 1.06280 1.08037 1.08532 1.09758 1.10310 1.11591 1.13283 1.15055 1.17713 1.20836 1.22108 1.24825 1.28669 1.34730 1.35651 1.46205 1.51478 5.08722 5.11128 5.14914 5.19488 5.20336 5.22068 7.32010 7.43132 22.39585 22.49245 22.51796 22.54062 22.56068 22.62864 22.65086 22.65478 31.45538 31.53856 191.55017 191.67607 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S S N N C C C C C C C C H H H H H H H H H H H H H H H H H H 0.002400 0.021138 -0.090250 0.074654 -0.349425 -0.440757 -0.329578 -0.327122 -0.679175 -0.670502 -0.632191 -0.536507 0.200603 0.248125 0.282961 0.224722 0.201993 0.190229 0.198910 0.190014 0.239346 0.220529 0.202817 0.211376 0.225114 0.206567 0.235728 0.257794 0.261061 0.159427 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S N N C C C C C C C C 0.161827 0.021138 -0.090250 0.074654 0.099303 0.066925 0.062644 0.061801 -0.016482 -0.027445 0.122391 -0.536507 0.00000 -6.82183813e-01 -1.45363610e+00 3.59027481e-01 1.71614742e+02 -8.95878926e-01 1.52239190e+02 7.48869146e+00 -2.85287401e+00 8.91810679e+01 -15.4793 -8.9990 -7.4133 -0.0012 0.0017 0.0018 11.7676 33.9787 43.5886 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.4935 33.1038 43.4811 57.7380 62.9662 94.4507 101.5912 137.7721 152.4141 215.1796 235.4018 252.0082 280.0269 289.5670 308.0558 319.1957 331.7819 380.9718 403.9800 438.0657 459.0077 500.0915 545.1872 568.6266 743.8887 765.1101 790.9585 800.6528 824.2817 883.3032 914.7489 973.0309 986.3565 1029.6167 1042.4641 1075.7009 1079.1078 1084.9663 1086.4597 1104.4189 1123.6439 1177.5052 1212.0054 1229.8790 1252.5858 1283.3290 1289.0622 1303.5558 1328.2899 1358.2211 1361.1360 1376.5949 1383.9633 1393.1869 1398.8918 1438.0489 1461.0577 1463.3012 1467.8425 1469.0147 1470.7945 1478.2902 1484.8776 1488.0692 1492.3731 1499.9093 2470.8598 2848.3168 2861.0574 2921.3440 2978.5074 2978.9063 2983.1269 3008.9340 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