Gaussian 09 GINC-KIMIK2072 CBGUSER 000210726 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 260.23029999999983 0 1 AuxInfo=1/0/N:19,12,13,15,16,8,18,9,17,7,10,14,11,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:31SON2N2N2NC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3;s1s7;s7;s3;s1s4s10;s9;s9;s2s5s10;s12;s13;s6s15s16;s4s5;s2;s8;s8;s12;s13;s15;s16;s18;s6;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29150.inp" -scrdir="/scratch/" chk=000210726.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 000210726 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R30 R31 R32 R33 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 15 15 16 16 18 19 19 19 8 11 14 19 7 10 11 18 14 18 17 27 28 8 9 20 21 12 13 11 14 15 22 16 23 17 24 17 25 26 29 30 31 1.8112 1.7495 1.3475 1.4637 1.2999 1.4086 1.3604 1.3611 1.3677 1.3682 1.4084 1.0085 1.0083 1.5074 1.4807 1.1105 1.112 1.4055 1.4076 1.4078 1.436 1.3905 1.0904 1.3906 1.0938 1.4145 1.0862 1.4133 1.0866 1.1023 1.0944 1.0942 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 8 14 7 11 14 17 17 27 3 3 8 1 1 1 7 7 20 7 7 12 3 3 11 1 1 4 9 9 15 9 9 16 2 2 5 12 12 17 13 13 17 6 6 15 4 4 5 2 2 2 29 29 30 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 11 19 10 18 18 27 28 28 8 9 9 7 20 21 20 21 21 12 13 13 11 14 14 4 10 10 15 22 22 16 23 23 5 10 10 17 24 24 17 25 25 15 16 16 5 26 26 29 30 31 30 31 31 101.5783 117.2715 121.912 116.4243 117.4418 117.3681 117.4384 113.0713 125.7039 117.9817 116.308 111.9676 110.1716 106.2108 110.0546 111.7309 106.5058 120.758 119.8512 119.385 124.8195 119.9914 114.9807 115.7752 120.0714 124.1205 120.7349 120.073 119.1878 120.6959 119.4151 119.8881 120.0712 118.0544 121.872 119.5962 120.0727 120.3288 119.608 119.9647 120.4259 119.9257 120.0064 119.9698 125.1127 117.7684 117.1163 109.9601 109.9709 100.9416 110.9977 112.2333 112.2988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 D67 D68 11 11 11 8 8 19 19 14 14 14 10 10 7 7 18 18 11 11 18 18 14 14 27 27 28 28 3 3 3 9 9 9 3 3 8 8 7 7 13 13 7 7 12 12 3 3 14 14 3 3 11 11 9 9 22 22 9 9 23 23 12 12 24 24 13 13 25 25 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 8 8 8 11 11 14 14 19 19 19 7 7 10 10 11 11 18 18 14 14 18 18 17 17 17 17 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 20 21 4 10 5 10 29 30 31 8 9 11 14 1 10 5 26 2 10 4 26 15 16 15 16 1 20 21 1 20 21 12 13 12 13 15 22 15 22 16 23 16 23 1 4 1 4 2 5 2 5 17 24 17 24 17 25 17 25 6 16 6 16 6 15 6 15 38.0875 -84.7397 160.2984 160.2725 -21.7303 0.49 179.9331 61.0134 -61.507 179.7135 4.2105 -176.7437 19.1801 -166.3376 178.9316 1.0252 1.0575 -179.5473 179.458 0.0367 -1.5617 179.0395 162.0627 -21.5381 22.0702 -161.5306 -34.6847 88.2088 -153.6861 146.2553 -90.8512 27.2539 -137.3285 41.7871 41.8071 -139.0773 179.798 0.5577 0.6782 -178.562 179.8793 -0.4467 -0.9929 178.6812 -5.4207 172.4007 179.8506 -2.328 7.3113 -173.2562 -177.6846 1.7479 0.2428 179.7092 179.4897 -1.0439 0.3771 -179.1924 -179.2954 1.135 175.5376 -0.863 -3.9275 179.672 -175.8435 0.5541 3.7241 -179.8783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 186 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 8738 LenP2D= 28035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.27D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00436 0.00773 0.00858 0.01378 0.01579 0.01591 0.01713 0.01752 0.01816 0.01835 0.01926 0.01931 0.02018 0.02036 0.02050 0.02065 0.02104 0.02130 0.02140 0.02158 0.02195 0.02382 0.02593 0.05231 0.05668 0.07338 0.10080 0.10639 0.11295 0.11706 0.15748 0.15936 0.15999 0.16000 0.16000 0.16002 0.16005 0.16017 0.16033 0.16546 0.20139 0.21711 0.22036 0.22983 0.23185 0.23323 0.24447 0.24686 0.24894 0.24952 0.24988 0.25065 0.25417 0.26225 0.28619 0.29891 0.30977 0.32501 0.32669 0.33469 0.34137 0.34323 0.34370 0.34409 0.34903 0.35220 0.35285 0.35940 0.37661 0.38850 0.40679 0.41208 0.41798 0.42244 0.43462 0.44324 0.44748 0.45519 0.46239 0.46670 0.48931 0.49814 0.50836 0.51826 0.52255 0.55187 0.65250 RFO step: Lambda=-2.26113553D-07. 1 2 3 0.00223347 0.00000242 0.00000000 0.00000164 0.00000043 0.00000043 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 R30 R31 R32 R33 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 A53 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 D64 D65 D66 D67 D68 3.58889 3.44204 2.59864 2.79894 2.50911 2.63873 2.57674 2.56561 2.56422 2.58154 2.62603 1.92057 1.92058 2.88440 2.78442 2.08673 2.07310 2.69342 2.70303 2.70559 2.72183 2.65341 2.06914 2.64108 2.06777 2.69472 2.07240 2.70374 2.07303 2.06623 2.08410 2.08399 2.07771 1.65727 2.03556 2.12664 2.02528 2.04163 2.10894 2.11195 2.06223 2.09203 2.07200 2.11849 1.91477 1.87082 1.83983 1.92883 1.99559 1.90817 2.15503 2.07871 2.04943 2.18541 2.10330 1.98553 2.04262 2.07677 2.16304 2.12138 2.10720 2.05458 2.12220 2.04994 2.11103 2.08737 2.05010 2.14571 2.10306 2.09225 2.08787 2.10342 2.09433 2.08543 2.11085 2.10546 2.06687 2.19945 2.04308 2.04062 1.92921 1.92950 1.81593 1.90102 1.94427 1.94323 0.92718 -1.16775 3.08378 2.73954 -0.44216 0.03391 -3.11085 1.03284 -1.07341 3.12185 0.17261 -3.00786 0.47829 -2.81577 -3.12551 0.05837 0.03309 -3.11917 3.12785 -0.01039 -0.05632 3.09593 -3.13167 0.01078 -0.00224 3.14022 -0.91828 1.14092 -2.98053 2.26325 -1.96073 0.20100 3.12681 -0.02256 -0.05428 3.07954 3.13810 -0.01079 0.00416 3.13845 -3.13722 -0.00121 -0.00293 3.13308 -0.21350 2.88503 3.07156 -0.11310 0.22648 -2.91840 -3.05112 0.08719 -0.00196 3.13681 -3.13647 0.00230 -0.00050 3.13942 -3.13631 0.00361 3.14087 -0.00156 0.00209 -3.14034 -3.13966 0.00278 0.00359 -3.13716 -0.00003 0.00003 0.00011 0.00001 -0.00005 -0.00004 0.00002 0.00005 0.00003 0.00005 -0.00003 -0.00005 -0.00005 -0.00005 -0.00012 -0.00005 0.00003 -0.00004 0.00001 -0.00011 0.00000 -0.00008 0.00001 -0.00007 0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00005 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00004 -0.00001 -0.00005 0.00003 0.00000 -0.00002 0.00001 0.00003 0.00005 -0.00003 -0.00001 0.00004 -0.00006 0.00002 -0.00001 -0.00003 0.00005 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 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-0.00012 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00014 -0.00040 -0.00001 0.00002 -0.00001 -0.00014 0.00020 -0.00023 0.00003 0.00005 -0.00016 0.00027 -0.00015 -0.00012 0.00007 0.00009 -0.00016 -0.00011 0.00006 0.00040 0.00044 0.00061 0.00031 0.00031 -0.00024 -0.00024 0.00003 0.00005 0.00003 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 -0.00005 0.00007 -0.00008 0.00005 -0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 -0.00002 0.00003 -0.00003 0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00005 -0.00003 -0.00001 -0.00022 0.00005 0.00015 0.00007 -0.00001 0.00002 0.00009 0.00003 0.00010 0.00009 -0.00004 -0.00006 -0.00006 0.00001 -0.00026 -0.00008 0.00005 -0.00001 -0.00001 -0.00020 -0.00007 -0.00011 0.00001 -0.00004 0.00003 0.00011 -0.00002 -0.00001 -0.00002 0.00002 -0.00003 -0.00002 -0.00001 -0.00006 0.00027 -0.00019 -0.00012 0.00000 -0.00002 -0.00001 0.00005 0.00013 -0.00020 0.00008 -0.00008 0.00022 0.00006 -0.00029 -0.00001 0.00014 0.00015 -0.00013 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0.00005 0.00001 0.00001 -0.00025 -0.00007 -0.00014 0.00001 -0.00006 0.00003 0.00013 -0.00002 -0.00001 -0.00002 0.00003 -0.00003 -0.00002 -0.00001 -0.00008 0.00023 -0.00020 -0.00015 -0.00001 -0.00003 -0.00001 0.00006 0.00011 -0.00021 0.00010 -0.00015 0.00026 -0.00005 -0.00023 -0.00007 0.00026 0.00023 -0.00016 -0.00007 0.00007 -0.00014 0.00009 0.00000 -0.00012 0.00012 -0.00001 0.00005 -0.00004 0.00007 -0.00006 -0.00001 0.00008 0.00001 -0.00009 0.00012 -0.00004 -0.00008 0.00003 -0.00006 0.00002 0.00001 0.00013 -0.00014 0.00003 -0.00003 -0.00001 0.00005 0.00005 -0.00002 -0.00011 0.00004 0.00000 0.00033 0.00053 0.00014 -0.00052 -0.00044 0.00028 0.00007 -0.00042 -0.00035 -0.00037 -0.00054 -0.00069 0.00055 0.00069 0.00000 -0.00009 0.00020 -0.00046 -0.00012 0.00011 -0.00021 0.00045 -0.00129 -0.00128 0.00150 0.00151 0.00008 0.00017 0.00029 0.00024 0.00034 0.00045 -0.00325 -0.00330 -0.00341 -0.00346 0.00007 -0.00026 0.00012 -0.00021 -0.00013 0.00016 -0.00017 0.00012 0.00002 0.00011 -0.00009 0.00000 0.00008 -0.00014 0.00021 -0.00002 -0.00005 -0.00027 0.00028 0.00006 0.00015 0.00003 -0.00015 -0.00027 0.00003 0.00002 0.00025 0.00024 -0.00008 -0.00007 0.00004 0.00005 3.58873 3.44216 2.59883 2.79900 2.50910 2.63873 2.57683 2.56566 2.56432 2.58164 2.62593 1.92049 1.92050 2.88442 2.78417 2.08662 2.07315 2.69343 2.70303 2.70534 2.72175 2.65327 2.06915 2.64102 2.06780 2.69485 2.07237 2.70373 2.07301 2.06626 2.08407 2.08397 2.07769 1.65719 2.03579 2.12645 2.02513 2.04162 2.10891 2.11194 2.06229 2.09214 2.07179 2.11859 1.91462 1.87108 1.83978 1.92860 1.99552 1.90843 2.15526 2.07855 2.04936 2.18548 2.10317 1.98561 2.04262 2.07665 2.16316 2.12137 2.10726 2.05454 2.12227 2.04988 2.11102 2.08745 2.05011 2.14562 2.10318 2.09221 2.08779 2.10346 2.09427 2.08545 2.11087 2.10559 2.06673 2.19948 2.04305 2.04061 1.92926 1.92955 1.81591 1.90091 1.94431 1.94323 0.92751 -1.16722 3.08392 2.73902 -0.44260 0.03419 -3.11078 1.03242 -1.07377 3.12148 0.17207 -3.00856 0.47885 -2.81508 -3.12551 0.05828 0.03328 -3.11963 3.12773 -0.01028 -0.05652 3.09638 -3.13296 0.00950 -0.00074 -3.14146 -0.91820 1.14109 -2.98024 2.26350 -1.96040 0.20146 3.12356 -0.02586 -0.05769 3.07608 3.13817 -0.01105 0.00428 3.13824 -3.13734 -0.00105 -0.00310 3.13319 -0.21348 2.88514 3.07146 -0.11310 0.22656 -2.91854 -3.05091 0.08718 -0.00201 3.13654 -3.13619 0.00236 -0.00035 3.13945 -3.13646 0.00334 3.14090 -0.00155 0.00234 -3.14011 -3.13973 0.00271 0.00364 -3.13710 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000028 0.009514 0.002234 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.633445e-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 R30 R31 R32 R33 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 15 15 16 16 18 19 19 19 8 11 14 19 7 10 11 18 14 18 17 27 28 8 9 20 21 12 13 11 14 15 22 16 23 17 24 17 25 26 29 30 31 1.8992 1.8215 1.3751 1.4811 1.3278 1.3964 1.3635 1.3577 1.3569 1.3661 1.3896 1.0163 1.0163 1.5264 1.4735 1.1042 1.097 1.4253 1.4304 1.4317 1.4403 1.4041 1.0949 1.3976 1.0942 1.426 1.0967 1.4308 1.097 1.0934 1.1029 1.1028 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A53 8 14 7 11 14 17 17 27 3 3 8 1 1 1 7 7 20 7 7 12 3 3 11 1 1 4 9 9 15 9 9 16 2 2 5 12 12 17 13 13 17 6 6 15 4 4 5 2 2 2 29 29 30 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 11 19 10 18 18 27 28 28 8 9 9 7 20 21 20 21 21 12 13 13 11 14 14 4 10 10 15 22 22 16 23 23 5 10 10 17 24 24 17 25 25 15 16 16 5 26 26 29 30 31 30 31 31 94.9546 116.6288 121.8478 116.0398 116.9768 120.8333 121.0061 118.1571 119.8645 118.7167 121.3803 109.7083 107.1901 105.4143 110.5136 114.3388 109.3303 123.4739 119.1013 117.4234 125.215 120.5104 113.7623 117.0337 118.99 123.933 121.5463 120.7337 117.7187 121.5929 117.4532 120.9532 119.5976 117.4621 122.94 120.4964 119.8772 119.6262 120.5173 119.9962 119.4864 120.9428 120.634 118.4232 126.0189 117.0597 116.9188 110.5356 110.5522 104.0449 108.9203 111.3986 111.3389 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D63 D64 D65 D66 D67 11 11 11 8 8 19 19 14 14 14 10 10 7 7 18 18 11 11 18 18 14 14 27 27 28 28 3 3 3 9 9 9 3 3 8 8 7 7 13 13 7 7 12 12 3 3 14 14 3 3 11 11 9 9 22 22 9 9 23 23 12 12 24 24 13 13 25 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 8 8 8 11 11 14 14 19 19 19 7 7 10 10 11 11 18 18 14 14 18 18 17 17 17 17 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 20 21 4 10 5 10 29 30 31 8 9 11 14 1 10 5 26 2 10 4 26 15 16 15 16 1 20 21 1 20 21 12 13 12 13 15 22 15 22 16 23 16 23 1 4 1 4 2 5 2 5 17 24 17 24 17 25 17 25 6 16 6 16 6 15 6 53.1233 -66.9071 176.6877 156.9639 -25.3342 1.9428 -178.2388 59.1775 -61.502 178.8688 9.8898 -172.3379 27.4043 -161.3317 -179.0784 3.3444 1.8957 -178.7154 179.2125 -0.5955 -3.2268 177.3835 -179.4314 0.6179 -0.1281 -180.0788 -52.6136 65.3698 -170.7718 129.6749 -112.3417 11.5167 179.1529 -1.2923 -3.1101 176.4448 179.7999 -0.618 0.2381 179.8202 -179.7494 -0.0694 -0.1677 179.5122 -12.2326 165.3001 175.9872 -6.4801 12.9761 -167.2121 -174.816 4.9958 -0.1122 179.7262 -179.7064 0.1319 -0.0287 179.8757 -179.6975 0.2069 179.9587 -0.0896 0.1199 -179.9284 -179.8891 0.159 0.206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.23029999999983 AuxInfo=1/0/N:19,12,13,15,16,8,18,9,17,7,10,14,11,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:31SON2N2N2NC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3;s1s7;s7;s3;s1s4s10;s9;s9;s2s5s10;s12;s13;s6s15s16;s4s5;s2;s8;s8;s12;s13;s15;s16;s18;s6;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.126804 0.000000 3.111920 2.778254 0.000000 2.642236 4.130604 3.746974 0.000000 4.503588 2.352244 3.720818 2.422145 0.000000 8.065400 8.420544 6.414026 9.928263 10.069498 0.000000 2.755918 4.048712 1.299947 4.283747 4.813418 5.694281 0.000000 1.811183 5.054159 2.499821 4.007003 5.225014 6.497209 1.507360 0.000000 4.045148 4.922808 2.385101 5.744471 6.101065 4.213814 1.480737 2.538336 0.000000 2.740622 2.386993 1.408611 2.445706 2.450854 7.812655 2.368537 2.925742 3.710191 0.000000 1.749488 3.629506 2.496166 1.360439 2.755343 8.577719 2.924428 2.759172 4.386652 1.407834 0.000000 4.769643 6.011378 3.564860 6.708120 7.194077 3.708891 2.509281 3.012392 1.405453 4.804897 5.358717 0.000000 4.950737 5.073824 2.917118 6.410103 6.488606 3.708968 2.499755 3.732072 1.407589 4.273786 5.105962 2.428582 0.000000 4.035501 1.347455 2.463428 2.783358 1.367685 8.734585 3.653481 4.334707 4.839699 1.435991 2.398248 5.950431 5.200013 0.000000 6.081667 7.033038 4.737677 8.046459 8.421643 2.443780 3.787506 4.357723 2.430266 6.060314 6.689222 1.390468 2.806955 7.130249 0.000000 6.224350 6.247002 4.268982 7.797608 7.824221 2.443710 3.781343 4.886032 2.431747 5.646085 6.486755 2.807300 1.390574 6.513874 2.448522 0.000000 6.712174 7.143151 5.026400 8.530896 8.706628 1.408405 4.288134 5.142174 2.807431 6.420023 7.178243 2.424234 2.423404 7.380544 1.414484 1.413256 0.000000 3.904295 3.579503 4.159732 1.361096 1.368187 10.548978 5.006199 5.038511 6.421508 2.756452 2.313317 7.463041 6.947622 2.338209 8.767345 8.330082 9.157786 0.000000 6.420310 1.463651 4.240443 4.981433 2.705990 9.631055 5.511927 6.482877 6.342862 3.721632 4.797418 7.407251 6.393341 2.401095 8.370819 7.484455 8.413674 4.074166 0.000000 2.429123 5.289145 3.023110 4.318428 5.461679 6.843580 2.157147 1.110473 3.060268 3.337929 3.189769 3.158703 4.403601 4.616429 4.516302 5.466794 5.516283 5.290069 6.662936 0.000000 2.375143 6.049944 3.362461 4.883990 6.255465 6.104200 2.179388 1.111953 2.650164 3.937704 3.692924 2.845724 3.779680 5.365704 4.029803 4.738803 4.841781 6.002216 7.496995 1.780795 0.000000 4.566503 6.260461 3.847615 6.568333 7.231655 4.585119 2.729039 2.759388 2.168008 4.890292 5.272794 1.090428 3.419323 6.073921 2.145055 3.897646 3.410188 7.391297 7.653057 2.552250 2.614141 0.000000 4.884513 4.538994 2.694486 6.001106 5.912924 4.595191 2.702238 4.020914 2.165623 3.901911 4.791471 3.417674 1.093772 4.677713 3.900594 2.155425 3.417074 6.421270 5.793123 4.814386 4.215966 4.320834 0.000000 6.785403 7.928618 5.662424 8.838727 9.289659 2.681570 4.658800 5.017477 3.413561 6.935070 7.496442 2.150986 3.893116 8.016975 1.086161 3.434612 2.175343 9.599685 9.251317 5.001126 4.606931 2.466605 4.986740 0.000000 7.008876 6.661412 4.957719 8.432785 8.312198 2.683706 4.648977 5.814548 3.414956 6.284416 7.172838 3.893881 2.150292 7.026189 3.435861 1.086593 2.175624 8.881926 7.790959 6.465795 5.675947 4.984236 2.478406 4.337572 0.000000 4.755241 4.459986 5.260850 2.113179 2.112273 11.644660 6.091329 6.033878 7.514981 3.858624 3.310982 8.545470 8.029881 3.327415 9.858819 9.412361 10.254518 1.102262 4.682027 6.248847 6.965783 8.440124 7.471155 10.680712 9.940340 0.000000 8.667641 8.604367 6.805359 10.386587 10.362146 1.008547 6.234848 7.176235 4.774331 8.206092 9.056258 4.488913 4.006705 9.022986 3.322464 2.628880 2.075269 10.922650 9.731901 7.588369 6.845496 5.433969 4.727035 3.650957 2.456187 12.011752 0.000000 8.599669 9.009591 7.014876 10.516949 10.678334 1.008267 6.237880 6.939950 4.774202 8.406461 9.157628 4.008269 4.487924 9.336732 2.630562 3.321328 2.075791 11.155366 10.213532 7.146696 6.528506 4.717432 5.441516 2.456460 3.651474 12.255476 1.682484 0.000000 6.650021 2.105578 4.696180 4.998580 2.683233 10.162222 5.994453 6.936771 6.863541 4.057697 4.987395 8.037565 6.793585 2.706237 9.002857 7.905633 8.951933 3.977830 1.094356 7.245259 7.916090 8.341664 6.052369 9.938570 8.118696 4.445293 10.213576 10.817645 0.000000 6.635671 2.105567 4.754443 4.985250 2.683322 10.330158 5.964308 6.764136 6.904387 4.059465 4.972243 7.864801 7.135644 2.709748 8.897481 8.258203 9.083777 3.975299 1.094165 6.791494 7.834044 7.970363 6.628285 9.711483 8.654056 4.448028 10.498123 10.848514 1.803593 0.000000 7.114468 1.988082 4.580436 5.941109 3.760076 9.310172 5.809714 6.938901 6.412384 4.374339 5.594783 7.419078 6.329339 3.226439 8.240561 7.270780 8.182423 5.123568 1.096006 7.103550 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3.057263 1.425296 4.928183 5.368622 0.000000 5.160114 4.824245 2.808516 6.454861 6.355625 3.724616 2.503423 3.910998 1.430379 4.196211 5.167532 2.440362 0.000000 4.104467 1.375141 2.463029 2.782991 1.356928 8.769273 3.669141 4.214149 4.867690 1.440328 2.405473 6.175658 5.049755 0.000000 5.915620 7.347999 4.880118 8.052198 8.581563 2.449965 3.836705 4.461053 2.469237 6.168455 6.704502 1.404123 2.819646 7.333832 0.000000 6.390430 6.064068 4.206024 7.827974 7.711586 2.450379 3.798641 5.082831 2.468573 5.592039 6.538205 2.819984 1.397602 6.403345 2.454125 0.000000 6.736225 7.247839 5.093043 8.565337 8.752706 1.389634 4.346244 5.330347 2.873521 6.470434 7.231104 2.457077 2.455845 7.455031 1.425986 1.430757 0.000000 3.980934 3.588373 4.139611 1.357661 1.366093 10.532543 5.030614 4.981916 6.416420 2.759866 2.308220 7.542020 6.890759 2.321474 8.830068 8.271827 9.176807 0.000000 6.516870 1.481136 4.270089 5.004289 2.713358 9.701173 5.542352 6.355936 6.413582 3.751868 4.833940 7.799309 6.131005 2.431167 8.742852 7.279510 8.536565 4.079419 0.000000 2.462875 4.796739 2.833866 4.066953 5.003485 7.303070 2.174953 1.104249 3.290373 2.965491 2.929500 3.741656 4.493548 4.146835 5.104956 5.677078 5.956165 4.920050 6.161907 0.000000 2.432660 5.967783 3.400683 4.913768 6.202135 6.386104 2.216635 1.097040 2.767026 3.905986 3.708993 2.657572 4.188049 5.301253 4.002197 5.149090 5.097052 5.983808 7.421133 1.795785 0.000000 4.182884 6.812750 4.124486 6.600357 7.564611 4.592711 2.812358 2.723184 2.196697 5.118364 5.296369 1.094944 3.446230 6.460076 2.144919 3.914535 3.432986 7.562558 8.286016 3.381064 1.978766 0.000000 5.234582 3.935589 2.419875 6.054296 5.615061 4.619922 2.670278 4.192288 2.164816 3.710000 4.863396 3.422701 1.094216 4.313954 3.913595 2.173414 3.454360 6.296038 5.162266 4.684218 4.711644 4.343008 0.000000 6.519362 8.379926 5.855593 8.837340 9.530854 2.693225 4.720717 5.095088 3.458139 7.090066 7.503605 2.169877 3.916304 8.310050 1.096664 3.450935 2.186832 9.699426 9.789327 5.710714 4.437665 2.459779 5.010213 0.000000 7.276270 6.297660 4.841282 8.476360 8.106492 2.689611 4.668622 6.044625 3.459375 6.186342 7.242410 3.916978 2.165569 6.811306 3.449535 1.096999 2.189881 8.785959 7.362629 6.603080 6.194488 5.011509 2.508864 4.360453 0.000000 4.821735 4.457941 5.227889 2.095090 2.101002 11.601683 6.107718 5.981663 7.495452 3.852461 3.294660 8.602226 7.962489 3.301836 9.896467 9.336833 10.249876 1.093403 4.672982 5.892802 6.948093 8.587156 7.345001 10.752560 9.827637 0.000000 8.756364 8.645657 6.856366 10.426514 10.367851 1.016321 6.307591 7.400030 4.861496 8.244648 9.124355 4.553149 4.052820 9.059946 3.373631 2.663830 2.100412 10.920867 9.772007 7.998529 7.197217 5.489878 4.780063 3.706488 2.469072 11.981025 0.000000 8.522407 9.330375 7.171771 10.553311 10.847846 1.016327 6.329130 7.114633 4.866797 8.537053 9.215674 4.064799 4.552729 9.552857 2.669691 3.376463 2.102156 11.232944 10.593727 7.723928 6.664262 4.750429 5.515651 2.479937 3.703389 12.302003 1.743753 0.000000 6.755681 2.134497 4.693818 5.010187 2.682322 10.148594 6.014954 6.846474 6.893033 4.078787 5.018749 8.304195 6.564664 2.729245 9.241193 7.701470 8.996900 3.969349 1.102858 6.778656 7.912533 8.804468 5.552099 10.302088 7.735036 4.415528 10.184325 11.061137 0.000000 6.727968 2.134660 4.824922 5.003468 2.687734 10.491085 6.028138 6.625632 7.028054 4.107378 5.008324 8.362879 6.904375 2.745819 9.384898 8.099054 9.290505 3.977399 1.102799 6.270617 7.707468 8.744269 6.005779 10.395786 8.256206 4.435188 10.617633 11.348340 1.794768 0.000000 7.258814 2.047684 4.679336 5.996395 3.783747 9.469779 5.899997 6.862739 6.564286 4.454024 5.677212 7.940333 6.086828 3.295532 8.749957 7.095680 8.397733 5.147288 1.099474 6.664904 7.883203 8.529021 5.088825 9.809328 7.047792 5.770816 9.450041 10.391688 1.819329 1.818633 0.000000 0.6445088 0.1846514 0.1473456 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= 215 215 215 215 215 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 8718 LenP2D= 27913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.78D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 214 214 214 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1193.46836594952 -1193.51876656415 -0.050400614637 -1193.70207835367 -0.183311789517 -1193.71408300196 -0.012004648292 -1193.72722295201 -0.013139950051 -1193.72804087551 -0.000817923494 -1193.72815608568 -0.000115210171 -1193.72816222929 -0.000006143608 -1193.72816549270 -0.000003263409 -1193.72815368549 0.000011807207 -1193.72815385988 -0.000000174387 -1193.72815382923 0.000000030649 -1193.72815402843 -0.000000199206 -1193.72815404409 -0.000000015653 -1193.72815404436 -0.000000000278 -1193.72815404447 -0.000000000108 -1193.72815404449 -0.000000000017 -1193.72815404 17 1.189631701182e+03 -5.692644248165e+03 1.863117084860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.10457286e+00 -9.94440744e-01 6.22324611e-01 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 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.006929813 0.040519381 -0.018657041 0.008968667 -0.003347310 0.001598097 -0.016251687 -0.012989095 -0.003968839 -0.012630631 0.000471177 -0.002419507 -0.000815172 -0.001880306 0.000294842 -0.010294188 -0.002480251 0.004446130 0.022816263 -0.001653330 -0.001811987 0.018439732 0.005833068 0.021835020 -0.014456870 0.001842786 -0.001991298 0.003138082 -0.011410218 0.001013333 -0.013659228 -0.012391570 0.004291416 -0.001104144 0.008019616 0.002969964 -0.005805826 -0.007084004 -0.005195172 -0.007516999 0.020403437 -0.002884890 0.003090979 -0.001161246 0.000319691 0.000831727 -0.000844289 -0.000595731 0.018691403 -0.000547714 -0.003085282 0.005488653 -0.001702469 0.000420809 0.007355468 -0.005083875 0.001001712 -0.001609637 0.000131863 -0.000986888 -0.004876119 -0.005638910 0.000879589 -0.000991554 0.002731667 0.002906445 -0.001713081 0.000532093 0.000817959 0.005257747 0.001746640 0.004098656 0.003056244 -0.003649334 -0.004653943 0.006030374 -0.000403467 0.000417687 0.002230909 -0.006792794 -0.009965304 0.007298460 0.006155358 0.008062371 -0.004751747 -0.001993712 -0.002693697 -0.005110116 -0.001083167 0.002668283 -0.004177898 -0.006250025 0.000867572 0.040519381 0.008531814 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1193.74732931255 -1193.74735446300 -0.000025150449 -1193.74735395000 0.000000513000 -1193.74735461066 -0.000000660665 -1193.74735465515 -0.000000044482 -1193.74735466613 -0.000000010983 -1193.74735466659 -0.000000000458 -1193.74735466669 -0.000000000102 -1193.74735466668 0.000000000008 -1193.74735467 9 1.188932224282e+03 -5.670491845692e+03 1.852605015190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.101593 -18.800581 -14.028465 -14.002002 -14.001734 -13.997480 -10.001232 -9.971281 -9.968315 -9.962457 -9.961077 -9.952836 -9.942717 -9.942267 -9.918994 -9.916522 -9.912845 -9.911196 -9.908353 -7.702577 -5.725283 -5.721140 -5.712081 -0.986972 -0.904833 -0.866824 -0.859646 -0.814248 -0.775531 -0.734406 -0.726967 -0.685925 -0.677938 -0.652100 -0.617259 -0.610457 -0.568464 -0.566039 -0.546059 -0.511547 -0.493202 -0.488976 -0.486652 -0.471024 -0.451841 -0.429676 -0.420748 -0.415342 -0.408994 -0.391764 -0.389905 -0.381699 -0.380416 -0.373986 -0.357885 -0.351762 -0.336196 -0.328543 -0.312940 -0.308356 -0.303435 -0.292754 -0.288780 -0.258027 -0.252492 -0.234936 -0.230054 -0.212546 -0.210252 -0.189929 -0.178154 -0.095675 -0.051935 -0.044722 -0.036285 -0.011344 0.015068 0.031539 0.042850 0.056919 0.080959 0.084152 0.091629 0.100556 0.102137 0.110111 0.140059 0.143518 0.150487 0.154001 0.158384 0.164467 0.169880 0.180428 0.183342 0.186270 0.197219 0.210312 0.221958 0.227849 0.232948 0.234787 0.243547 0.253686 0.257240 0.262923 0.270387 0.277501 0.280734 0.285134 0.286097 0.295802 0.299653 0.315036 0.317449 0.321169 0.324426 0.334052 0.346855 0.352986 0.356852 0.361943 0.371690 0.373656 0.385736 0.389011 0.397998 0.401381 0.407859 0.415174 0.424292 0.427968 0.430432 0.431413 0.437563 0.459332 0.466944 0.476129 0.484759 0.493715 0.499653 0.518271 0.541546 0.549630 0.563019 0.579094 0.585274 0.596414 0.609483 0.621371 0.630456 0.637624 0.644100 0.654765 0.658971 0.685464 0.696358 0.704665 0.707851 0.722945 0.730270 0.763137 0.776351 0.794726 0.801752 0.822711 0.839268 0.868141 0.876028 0.891527 0.911014 0.926593 0.934131 0.958663 0.975976 0.987323 1.006824 1.030977 1.039615 1.056420 1.062587 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0.47557 0.95432 0.83943 0.77079 0.16516 0.20222 0.20559 1.17438 0.81429 0.75296 0.67447 0.84940 0.79705 0.97977 0.12655 0.13084 0.20545 0.50455 0.19576 0.51244 0.21951 0.51858 0.27242 0.50930 0.20212 0.51494 0.26494 0.51461 0.26375 0.51531 0.23856 0.49416 0.19223 0.49439 0.19355 0.50987 0.24957 0.51014 0.24983 0.51365 0.25601 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 31 S O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.310083 -0.230608 -0.024092 0.018135 -0.058423 -0.682511 0.122902 -0.827218 0.361838 0.144837 -0.385512 -0.366074 -0.357745 0.117612 -0.439373 -0.413362 0.508110 -0.383239 -0.505152 0.299695 0.268048 0.209000 0.288580 0.220122 0.221639 0.246123 0.313611 0.312055 0.240557 0.240025 0.230340 0.00000 2.67388966e+00 -9.32183506e-01 3.99664582e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.7963 -2.3694 1.0158 7.2689 -81.8053 -110.9570 -118.9102 7.8865 -3.3716 7.2447 22.0856 -7.0662 -15.0194 7.8865 -3.3716 7.2447 306.4342 -119.5502 -8.0979 34.9096 -85.9433 -21.9340 -6.0350 -20.0139 0.5617 22.4555 -5037.9994 -1923.0057 -265.5443 -88.1764 -121.2136 193.9917 -29.9724 -12.8452 -49.2689 -1370.1084 -1269.6447 -378.3981 72.2520 -35.8885 11.6480 0 -1193.7473547 7.514E-9 4.59E-5 16.4200852,-5.2535359,-11.1665492,5.863445,-2.5066777,5.3862283 C01 [X(C13H12N4O1S1)] 2.6738897 -0.9321835 0.3996646 @ 0.000051999 -0.000024391 -0.000013260 0.000020033 -0.000088988 0.000025052 0.000023045 -0.000014677 -0.000060277 0.000011963 0.000082420 0.000012295 -0.000004336 -0.000021512 0.000016382 0.000016538 0.000023794 -0.000035162 -0.000016392 -0.000013939 0.000002277 -0.000005851 -0.000007934 0.000106732 -0.000102712 0.000090247 0.000037503 0.000012569 0.000172288 -0.000004922 -0.000006454 -0.000170097 0.000005887 0.000058597 -0.000050853 -0.000035784 0.000096146 -0.000041070 0.000030808 0.000027678 0.000061682 -0.000007522 -0.000110904 0.000049680 0.000034103 -0.000071300 0.000028591 -0.000002609 0.000083758 -0.000071457 -0.000024930 -0.000024662 -0.000009930 -0.000059080 -0.000014545 -0.000022427 -0.000002929 0.000014575 -0.000022916 -0.000052384 0.000019117 0.000029240 -0.000044777 0.000008349 0.000009359 -0.000002260 -0.000018112 -0.000001848 -0.000005579 -0.000014012 -0.000008595 -0.000012488 -0.000009759 0.000009156 0.000015523 -0.000018079 0.000006015 0.000016191 -0.000010466 0.000033041 0.000036437 -0.000034022 -0.000037412 0.000003009 0.000001870 0.000002018 0.000026508 0.000008907 -0.000002697 -0.000011312 0.000006462 0.000013212 0.000006570 260.23029999999983 AuxInfo=1/0/N:19,12,13,15,16,8,18,9,17,7,10,14,11,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:31SON2N2N2NC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3;s1s7;s7;s3;s1s4s10;s9;s9;s2s5s10;s12;s13;s6s15s16;s4s5;s2;s8;s8;s12;s13;s15;s16;s18;s6;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000210726 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H12N4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.23029999999983 0 1 AuxInfo=1/0/N:19,12,13,15,16,8,18,9,17,7,10,14,11,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:31SON2N2N2NC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3;s1s7;s7;s3;s1s4s10;s9;s9;s2s5s10;s12;s13;s6s15s16;s4s5;s2;s8;s8;s12;s13;s15;s16;s18;s6;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29762.inp" -scrdir="/scratch/" chk=000210726-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 000210726 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000229 0.000051 0.026366 0.007560 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.017045e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1435.2072583708 222 516 222 71 71 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 31 31 31 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 0 260.23029999999983 AuxInfo=1/0/N:19,12,13,15,16,8,18,9,17,7,10,14,11,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:31SON2N2N2NC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3;s1s7;s7;s3;s1s4s10;s9;s9;s2s5s10;s12;s13;s6s15s16;s4s5;s2;s8;s8;s12;s13;s15;s16;s18;s6;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.211477 0.000000 3.165418 2.796900 0.000000 2.726656 4.157583 3.750569 0.000000 4.583126 2.361248 3.708286 2.427090 0.000000 8.086185 8.477653 6.448691 9.937609 10.073924 0.000000 2.809216 4.061317 1.327763 4.334151 4.832039 5.735743 0.000000 1.899156 4.916329 2.472055 4.008971 5.124296 6.691628 1.526357 0.000000 4.032303 4.973952 2.411230 5.752249 6.113541 4.263150 1.473453 2.615918 0.000000 2.809870 2.406733 1.396355 2.467533 2.457901 7.832683 2.381045 2.836204 3.715085 0.000000 1.821452 3.663401 2.511048 1.363549 2.762473 8.610070 2.973096 2.742627 4.399312 1.431737 0.000000 4.555797 6.350759 3.732790 6.717094 7.375750 3.729400 2.553270 3.057264 1.425296 4.928183 5.368622 0.000000 5.160114 4.824245 2.808516 6.454861 6.355625 3.724616 2.503424 3.910999 1.430379 4.196211 5.167532 2.440361 0.000000 4.104467 1.375141 2.463029 2.782991 1.356929 8.769272 3.669141 4.214148 4.867689 1.440328 2.405472 6.175658 5.049755 0.000000 5.915620 7.347999 4.880118 8.052198 8.581564 2.449964 3.836705 4.461054 2.469238 6.168455 6.704502 1.404123 2.819646 7.333832 0.000000 6.390429 6.064068 4.206024 7.827973 7.711586 2.450379 3.798641 5.082831 2.468573 5.592039 6.538205 2.819983 1.397602 6.403344 2.454125 0.000000 6.736225 7.247838 5.093042 8.565337 8.752707 1.389633 4.346244 5.330347 2.873521 6.470434 7.231104 2.457077 2.455845 7.455031 1.425987 1.430756 0.000000 3.980934 3.588373 4.139611 1.357661 1.366093 10.532543 5.030614 4.981916 6.416420 2.759865 2.308220 7.542020 6.890759 2.321475 8.830068 8.271826 9.176807 0.000000 6.516870 1.481137 4.270089 5.004289 2.713358 9.701172 5.542352 6.355936 6.413582 3.751869 4.833940 7.799309 6.131005 2.431168 8.742853 7.279510 8.536564 4.079420 0.000000 2.462875 4.796738 2.833866 4.066953 5.003486 7.303070 2.174953 1.104249 3.290374 2.965492 2.929501 3.741656 4.493548 4.146835 5.104956 5.677078 5.956165 4.920050 6.161907 0.000000 2.432660 5.967782 3.400683 4.913768 6.202135 6.386103 2.216634 1.097040 2.767026 3.905986 3.708994 2.657572 4.188049 5.301253 4.002197 5.149090 5.097052 5.983808 7.421134 1.795785 0.000000 4.182883 6.812749 4.124486 6.600357 7.564611 4.592711 2.812357 2.723183 2.196696 5.118363 5.296368 1.094944 3.446230 6.460075 2.144919 3.914535 3.432986 7.562557 8.286015 3.381063 1.978766 0.000000 5.234582 3.935589 2.419874 6.054295 5.615061 4.619922 2.670278 4.192288 2.164816 3.709999 4.863395 3.422701 1.094216 4.313954 3.913595 2.173414 3.454360 6.296038 5.162266 4.684218 4.711644 4.343007 0.000000 6.519362 8.379926 5.855593 8.837340 9.530854 2.693225 4.720716 5.095089 3.458139 7.090066 7.503605 2.169876 3.916304 8.310049 1.096664 3.450935 2.186833 9.699426 9.789327 5.710714 4.437665 2.459779 5.010213 0.000000 7.276270 6.297661 4.841281 8.476359 8.106492 2.689611 4.668622 6.044625 3.459375 6.186342 7.242410 3.916977 2.165569 6.811306 3.449535 1.096999 2.189880 8.785959 7.362630 6.603080 6.194487 5.011508 2.508864 4.360453 0.000000 4.821735 4.457941 5.227889 2.095090 2.101001 11.601683 6.107718 5.981662 7.495452 3.852461 3.294660 8.602226 7.962489 3.301836 9.896467 9.336833 10.249876 1.093403 4.672982 5.892802 6.948094 8.587156 7.345000 10.752560 9.827637 0.000000 8.756364 8.645656 6.856366 10.426513 10.367851 1.016321 6.307590 7.400029 4.861495 8.244648 9.124354 4.553149 4.052820 9.059945 3.373631 2.663830 2.100412 10.920867 9.772006 7.998528 7.197217 5.489878 4.780063 3.706488 2.469071 11.981024 0.000000 8.522407 9.330375 7.171771 10.553310 10.847847 1.016327 6.329130 7.114633 4.866797 8.537053 9.215674 4.064799 4.552730 9.552857 2.669691 3.376464 2.102156 11.232944 10.593727 7.723928 6.664263 4.750429 5.515652 2.479937 3.703389 12.302003 1.743753 0.000000 6.755682 2.134498 4.693818 5.010187 2.682323 10.148594 6.014955 6.846474 6.893033 4.078787 5.018749 8.304195 6.564664 2.729246 9.241194 7.701470 8.996900 3.969350 1.102859 6.778657 7.912534 8.804468 5.552099 10.302089 7.735036 4.415528 10.184325 11.061137 0.000000 6.727968 2.134660 4.824922 5.003468 2.687733 10.491085 6.028138 6.625632 7.028054 4.107378 5.008323 8.362878 6.904374 2.745819 9.384898 8.099053 9.290505 3.977399 1.102799 6.270617 7.707468 8.744268 6.005779 10.395785 8.256206 4.435187 10.617632 11.348340 1.794769 0.000000 7.258814 2.047684 4.679336 5.996395 3.783746 9.469778 5.899997 6.862738 6.564286 4.454024 5.677212 7.940333 6.086827 3.295532 8.749957 7.095680 8.397732 5.147288 1.099474 6.664904 7.883202 8.529020 5.088825 9.809328 7.047792 5.770816 9.450040 10.391689 1.819329 1.818633 0.000000 C13H12N4OS 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 0 260.23029999999983 AuxInfo=1/0/N:19,12,13,15,16,8,18,9,17,7,10,14,11,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:31SON2N2N2NC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3;s1s7;s7;s3;s1s4s10;s9;s9;s2s5s10;s12;s13;s6s15s16;s4s5;s2;s8;s8;s12;s13;s15;s16;s18;s6;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6445088 0.1846515 0.1473456 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= 10153 NPrTT= 51794 LenC2= 8718 LenP2D= 27913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.78D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 214 214 214 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1193.49094403180 -1193.51610282750 -0.025158795701 -1193.70718056042 -0.191077732919 -1193.72309952456 -0.015918964139 -1193.74178910963 -0.018689585074 -1193.74679840597 -0.005009296341 -1193.74718827180 -0.000389865828 -1193.74719912977 -0.000010857965 -1193.74720593209 -0.000006802325 -1193.74737400428 -0.000168072193 -1193.74737397795 0.000000026332 -1193.74737429439 -0.000000316439 -1193.74737439885 -0.000000104460 -1193.74737443316 -0.000000034312 -1193.74737443377 -0.000000000608 -1193.74737443389 -0.000000000122 -1193.74737443393 -0.000000000032 -1193.74737443392 0.000000000005 -1193.74737443 18 1.188932130954e+03 -5.670491628812e+03 1.852604865054e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 402653184 MDV= 96115812 LenX= 96115812 LenY= 96066087 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921922. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.12D-14 1.04D-09 XBig12= 1.83D+03 3.78D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.12D-14 1.04D-09 XBig12= 2.87D+02 2.75D+00. 93 vectors produced by pass 2 Test12= 1.12D-14 1.04D-09 XBig12= 1.99D+00 1.94D-01. 93 vectors produced by pass 3 Test12= 1.12D-14 1.04D-09 XBig12= 1.90D-03 5.39D-03. 78 vectors produced by pass 4 Test12= 1.12D-14 1.04D-09 XBig12= 3.49D-07 3.89D-05. 17 vectors produced by pass 5 Test12= 1.12D-14 1.04D-09 XBig12= 4.42D-11 5.88D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.04D-09 XBig12= 6.86D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 469 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 405.352 -7.059 204.790 -7.025 -6.257 93.771 862.800 -19.396 440.826 -29.327 -10.214 160.489 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1998.700S 2017-11-20T18:42:43.000+01:00 -88.10160 -18.80058 -14.02847 -14.00200 -14.00173 -13.99748 -10.00123 -9.97129 -9.96831 -9.96246 -9.96108 -9.95284 -9.94272 -9.94227 -9.91899 -9.91652 -9.91285 -9.91119 -9.90835 -7.70258 -5.72529 -5.72115 -5.71209 -0.98697 -0.90483 -0.86683 -0.85965 -0.81425 -0.77553 -0.73441 -0.72697 -0.68593 -0.67794 -0.65210 -0.61726 -0.61046 -0.56846 -0.56604 -0.54606 -0.51155 -0.49320 -0.48898 -0.48665 -0.47102 -0.45184 -0.42968 -0.42075 -0.41534 -0.40899 -0.39177 -0.38991 -0.38170 -0.38042 -0.37399 -0.35789 -0.35176 -0.33620 -0.32855 -0.31294 -0.30836 -0.30344 -0.29275 -0.28878 -0.25803 -0.25249 -0.23494 -0.23006 -0.21255 -0.21025 -0.18993 -0.17815 -0.09567 -0.05194 -0.04472 -0.03629 -0.01134 0.01507 0.03154 0.04285 0.05692 0.08096 0.08415 0.09163 0.10056 0.10214 0.11011 0.14006 0.14352 0.15049 0.15400 0.15838 0.16447 0.16988 0.18043 0.18333 0.18627 0.19722 0.21031 0.22195 0.22785 0.23296 0.23478 0.24355 0.25368 0.25724 0.26292 0.27036 0.27749 0.28072 0.28512 0.28609 0.29579 0.29965 0.31502 0.31744 0.32116 0.32442 0.33406 0.34686 0.35300 0.35687 0.36194 0.37167 0.37369 0.38576 0.38901 0.39801 0.40137 0.40786 0.41518 0.42429 0.42798 0.43043 0.43140 0.43757 0.45933 0.46695 0.47613 0.48476 0.49370 0.49965 0.51827 0.54154 0.54962 0.56301 0.57909 0.58527 0.59641 0.60950 0.62137 0.63045 0.63764 0.64410 0.65479 0.65896 0.68545 0.69634 0.70466 0.70786 0.72294 0.73027 0.76315 0.77635 0.79474 0.80176 0.82271 0.83926 0.86813 0.87602 0.89152 0.91101 0.92659 0.93413 0.95866 0.97596 0.98734 1.00682 1.03095 1.03963 1.05643 1.06260 1.07759 1.10023 1.11363 1.13464 1.14377 1.16764 1.18638 1.22581 1.25178 1.27468 1.27972 1.38495 1.39293 1.40572 1.43340 1.46623 1.50039 1.76258 5.12195 5.13482 5.22453 7.45646 22.29920 22.37217 22.47547 22.50859 22.52038 22.56811 22.57833 22.58058 22.60505 22.69036 22.70612 22.71468 22.77676 31.47296 31.52139 31.52380 31.57033 41.54225 191.71536 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 31 S O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.310094 -0.230633 -0.024050 0.018143 -0.058434 -0.682524 0.122802 -0.827239 0.361859 0.144858 -0.385499 -0.366150 -0.357660 0.117619 -0.439367 -0.413411 0.508130 -0.383258 -0.505153 0.299705 0.268058 0.209041 0.288561 0.220130 0.221668 0.246126 0.313614 0.312054 0.240548 0.240028 0.230341 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N N N N C C C C C C C C C C C C C 0.310094 -0.230633 -0.024050 0.018143 -0.058434 -0.056856 0.122802 -0.259476 0.361859 0.144858 -0.385499 -0.157108 -0.069099 0.117619 -0.219238 -0.191743 0.508130 -0.137132 0.205764 0.00000 -2.67540876e+00 9.03771907e-01 4.51524816e-01 4.05352412e+02 -7.05925599e+00 2.04790102e+02 -7.02487282e+00 -6.25693694e+00 9.37705950e+01 -0.0011 -0.0011 -0.0009 1.6158 5.6869 7.5306 31.2954 39.6667 70.4531 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 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|A|A|A 31.2627 39.6561 70.4477 77.3816 109.6263 139.6935 144.0638 161.5258 197.4803 222.6833 256.0395 284.0248 294.1268 345.2956 354.7494 369.7077 382.0881 405.1229 413.6683 419.5692 440.4953 493.7156 507.6577 513.5713 560.4063 594.1163 612.9021 627.4798 636.1643 684.3485 697.2443 734.8792 765.3571 773.8737 809.9440 812.8538 825.2513 839.4913 847.9361 910.4369 912.4297 941.3356 981.4459 993.6441 998.8064 1012.2811 1024.9532 1110.9697 1122.3066 1131.8765 1145.5988 1168.6598 1183.5316 1193.6585 1240.3393 1264.2869 1283.4055 1299.8178 1313.0966 1332.0744 1354.1647 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