Gaussian 09 GINC-KIMIK2073 CBGUSER 000228092 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 272.19639999999987 0 1 AuxInfo=1/0/N:18,19,16,13,14,17,12,15,10,11,7,6,9,8,4,5,2,3,1/E:(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1,18.1/rA:31SO1O1O1O1NN2NNC3C3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;s8s10;s1;s10;s11;s9s14;s13s15;s7s12;s12;s1;s12;s13;s14;s16;s6;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28373.inp" -scrdir="/scratch/" chk=000228092.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 000228092 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 16 16 16 14 14 14 14 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 15.9949146 15.9949146 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 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 0 0 0 2 2 2 2 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 1 1 2 3 4 5 6 6 6 7 8 9 10 10 11 12 12 12 13 13 14 14 15 16 17 18 18 18 19 19 19 12 19 8 8 9 9 7 10 24 17 11 15 11 13 14 17 18 20 16 21 15 22 16 23 25 26 27 28 29 30 31 1.835 1.8035 1.2156 1.2348 1.2204 1.2197 1.3849 1.381 1.0516 1.3033 1.4552 1.4688 1.4355 1.4349 1.4128 1.5025 1.5155 1.1184 1.3695 1.0959 1.3868 1.1062 1.4259 1.0988 1.1021 1.101 1.0996 1.0993 1.0995 1.0958 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 10 6 2 2 3 4 4 5 6 6 11 8 8 10 1 1 1 17 17 18 10 10 16 11 11 15 9 9 14 13 13 15 7 7 12 12 12 12 26 26 27 1 1 1 29 29 30 1 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 10 24 24 17 3 11 11 5 15 15 11 13 13 10 14 14 17 18 20 18 20 20 16 21 21 15 22 22 14 16 16 15 23 23 12 25 25 26 27 28 27 28 28 29 30 31 30 31 31 102.7053 118.6132 121.6117 119.7751 118.4318 123.4311 118.6489 117.92 125.0359 117.4129 117.5512 120.1051 121.6551 118.2399 123.3874 116.8981 119.7145 104.7258 106.8447 110.0581 112.3323 112.007 110.5749 121.2072 118.3718 120.4208 120.3183 119.2966 120.3851 120.2778 119.1517 120.5705 119.9491 121.5073 118.5436 117.2228 126.9992 115.7635 111.4201 111.2541 113.1596 106.8576 106.6776 107.1216 107.8182 111.7993 112.4033 108.0918 107.9396 108.6278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 12 12 12 10 24 7 7 24 24 6 6 2 2 3 3 4 4 5 5 6 6 13 13 6 6 11 11 8 8 10 10 1 1 18 18 20 20 1 1 1 17 17 17 20 20 20 10 10 21 21 11 11 22 22 9 9 14 14 1 1 1 1 1 1 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 19 19 19 7 7 10 10 10 10 17 17 11 11 11 11 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 15 15 15 15 16 16 16 16 17 18 20 29 30 31 17 17 11 13 11 13 12 25 10 14 10 14 14 16 14 16 8 14 8 14 16 21 16 21 15 22 15 22 7 25 7 25 7 25 26 27 28 26 27 28 26 27 28 15 23 15 23 9 16 9 16 13 23 13 23 80.0116 -160.6432 -40.5476 -168.5572 72.7665 -49.712 178.7695 -1.3222 179.8728 -0.1056 -0.0372 179.9843 177.9511 -0.5979 -179.8931 0.1787 0.1509 -179.7772 -179.9243 0.1277 0.0535 -179.8945 0.3141 -179.7596 -179.7067 0.2196 179.8043 -0.3592 -0.1745 179.662 179.8475 -0.1461 -0.0834 179.9229 -104.568 74.1452 139.8449 -41.4418 14.6882 -166.5985 64.0658 -176.8014 -56.1404 178.3649 -62.5023 58.1587 -55.6974 63.4354 -175.9036 -0.0088 179.9802 -179.842 0.147 179.9483 -0.1044 -0.0582 179.8891 -179.8999 0.1108 0.1523 -179.8371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 186 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= 8473 LenP2D= 26925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.12D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00296 0.00429 0.00634 0.00781 0.00940 0.01010 0.01509 0.01524 0.01607 0.01663 0.01769 0.01787 0.01909 0.01933 0.02039 0.02083 0.02099 0.02132 0.02231 0.04254 0.04564 0.05567 0.05673 0.05775 0.08164 0.09557 0.09774 0.09847 0.10472 0.13341 0.14244 0.15571 0.15996 0.16000 0.16002 0.16003 0.16019 0.16077 0.16084 0.16630 0.16940 0.18754 0.20358 0.21730 0.22085 0.22250 0.22539 0.24174 0.24538 0.24979 0.24992 0.25000 0.25014 0.25036 0.25485 0.26114 0.28458 0.30765 0.31214 0.32324 0.32971 0.33278 0.33500 0.33610 0.33749 0.33815 0.33849 0.33971 0.34131 0.34188 0.34491 0.36281 0.36736 0.38958 0.39694 0.40881 0.42920 0.46668 0.48568 0.48886 0.49847 0.66759 0.69180 0.83802 0.91991 0.95310 0.97137 RFO step: Lambda=-2.18365778D-07. 1 2 0.00074752 0.00000056 0.00000131 0.00000125 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 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 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 3.64576 3.55760 2.43060 2.48611 2.44614 2.44186 2.63493 2.60183 1.96870 2.48764 2.76487 2.78523 2.73176 2.71113 2.66815 2.82793 2.90498 2.08342 2.62987 2.06228 2.64355 2.06547 2.69046 2.06565 2.09177 2.08448 2.08830 2.08880 2.08037 2.08038 2.08243 1.73106 2.09127 2.16923 2.02263 2.02883 2.13172 2.08462 2.06685 2.16760 2.05189 2.06370 2.12724 2.10468 2.05127 2.13250 2.03658 2.11410 1.85358 1.87858 1.86253 1.98143 1.92934 1.95098 2.11671 2.04800 2.11847 2.07862 2.09345 2.11111 2.08030 2.08442 2.11846 2.08720 2.12011 2.07587 2.09431 2.15074 2.03685 1.92523 1.92321 1.94399 1.89466 1.88760 1.88785 1.85781 1.92569 1.91934 1.92018 1.91466 1.92507 1.29617 -2.85931 -0.76257 -2.95391 1.24636 -0.88103 3.12332 -0.00701 -3.14008 0.00184 -0.00883 3.13308 3.08966 0.00427 -3.13882 0.00224 0.00337 -3.13875 3.13967 -0.00077 -0.00191 3.14084 0.00238 -3.13866 -3.13953 0.00262 3.13923 -0.00610 -0.00206 3.13580 3.14096 -0.00057 -0.00115 3.14050 -1.80867 1.28030 2.41376 -0.78045 0.20522 -2.98899 1.04779 3.13946 -1.04848 3.09404 -1.09747 0.99777 -0.99205 1.09962 -3.08832 0.00006 3.14054 -3.13765 0.00283 -3.14137 -0.00096 0.00016 3.14058 -3.14126 0.00142 0.00152 -3.13899 0.00010 0.00000 -0.00002 0.00018 0.00002 0.00001 0.00001 0.00002 0.00003 0.00007 0.00005 0.00004 0.00000 0.00002 0.00006 0.00002 -0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00010 0.00001 -0.00004 0.00002 0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00004 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00005 -0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00006 0.00001 -0.00007 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00003 0.00002 0.00001 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 0.00008 0.00011 0.00000 0.00006 0.00002 0.00001 -0.00002 -0.00005 0.00008 0.00003 -0.00025 -0.00022 0.00001 -0.00001 0.00004 -0.00009 0.00002 0.00002 -0.00004 0.00001 0.00001 0.00001 0.00005 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00004 -0.00002 0.00004 -0.00003 0.00006 -0.00003 0.00003 -0.00006 0.00002 0.00002 -0.00006 0.00003 0.00003 -0.00008 0.00005 0.00003 -0.00002 0.00005 -0.00003 -0.00010 -0.00014 -0.00020 0.00009 0.00022 0.00008 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00004 -0.00001 -0.00003 -0.00004 0.00000 0.00006 0.00003 0.00003 0.00000 -0.00003 -0.00002 -0.00002 0.00000 -0.00010 -0.00019 0.00011 0.00007 0.00011 -0.00024 -0.00026 -0.00035 -0.00100 -0.00107 -0.00101 -0.00025 -0.00022 -0.00001 0.00002 -0.00004 -0.00001 0.00052 -0.00020 0.00013 0.00014 0.00006 0.00007 -0.00015 -0.00014 0.00007 0.00009 0.00008 0.00007 0.00004 0.00003 -0.00006 -0.00006 -0.00002 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 -0.00083 -0.00016 -0.00065 0.00002 -0.00102 -0.00035 -0.00026 -0.00026 -0.00027 -0.00043 -0.00043 -0.00043 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00054 -0.00001 -0.00001 0.00026 0.00003 0.00003 0.00004 0.00009 0.00005 0.00010 0.00026 0.00028 0.00003 0.00008 0.00010 0.00008 -0.00023 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00009 0.00000 -0.00004 0.00001 -0.00001 -0.00003 -0.00008 -0.00001 0.00004 0.00008 0.00010 -0.00017 0.00007 0.00001 -0.00018 0.00018 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00007 -0.00005 0.00007 -0.00001 -0.00005 -0.00037 0.00014 -0.00006 0.00001 0.00026 -0.00001 0.00008 0.00000 -0.00008 0.00003 0.00000 -0.00003 -0.00002 -0.00003 0.00005 -0.00006 0.00001 0.00004 -0.00008 0.00004 0.00006 0.00019 -0.00013 0.00016 -0.00011 -0.00010 -0.00002 0.00040 0.00011 -0.00033 0.00010 -0.00016 -0.00010 0.00083 0.00071 0.00074 -0.00049 -0.00091 -0.00063 -0.00041 -0.00077 -0.00005 0.00012 0.00028 0.00045 0.00016 -0.00006 0.00035 0.00061 0.00019 0.00045 0.00019 0.00024 -0.00015 -0.00011 0.00057 0.00031 0.00040 0.00014 -0.00033 -0.00027 -0.00016 -0.00010 -0.00028 -0.00020 -0.00003 0.00005 0.00102 0.00123 0.00108 0.00128 0.00088 0.00109 -0.00042 -0.00052 -0.00053 -0.00077 -0.00087 -0.00088 -0.00043 -0.00053 -0.00054 0.00008 0.00010 0.00002 0.00004 -0.00001 -0.00005 -0.00009 -0.00014 -0.00001 -0.00003 0.00003 0.00001 0.00062 0.00010 -0.00001 0.00033 0.00005 0.00003 0.00002 0.00004 0.00012 0.00012 0.00000 0.00006 0.00004 0.00006 0.00014 -0.00001 -0.00022 0.00004 -0.00004 0.00000 -0.00001 0.00000 -0.00004 0.00000 -0.00006 -0.00001 -0.00002 -0.00005 -0.00010 -0.00004 0.00002 0.00012 0.00007 -0.00011 0.00005 0.00004 -0.00023 0.00020 0.00002 -0.00008 0.00004 0.00004 -0.00010 0.00012 -0.00002 0.00005 0.00004 -0.00009 -0.00047 0.00000 -0.00026 0.00010 0.00048 0.00007 0.00007 0.00002 -0.00009 0.00005 0.00001 -0.00006 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00012 0.00004 0.00013 0.00023 -0.00010 0.00017 -0.00014 -0.00012 -0.00004 0.00040 0.00000 -0.00051 0.00021 -0.00009 0.00000 0.00059 0.00045 0.00039 -0.00149 -0.00198 -0.00165 -0.00066 -0.00099 -0.00007 0.00014 0.00023 0.00044 0.00068 -0.00026 0.00048 0.00074 0.00025 0.00051 0.00004 0.00010 -0.00008 -0.00002 0.00065 0.00037 0.00044 0.00017 -0.00038 -0.00033 -0.00018 -0.00012 -0.00032 -0.00021 -0.00006 0.00005 0.00018 0.00106 0.00043 0.00131 -0.00014 0.00074 -0.00068 -0.00078 -0.00079 -0.00120 -0.00130 -0.00131 -0.00041 -0.00051 -0.00052 0.00008 0.00010 0.00002 0.00004 0.00001 -0.00005 -0.00009 -0.00015 -0.00003 -0.00005 0.00004 0.00002 3.64638 3.55770 2.43058 2.48643 2.44619 2.44190 2.63495 2.60187 1.96882 2.48776 2.76487 2.78529 2.73180 2.71120 2.66830 2.82793 2.90476 2.08345 2.62983 2.06229 2.64354 2.06547 2.69042 2.06565 2.09171 2.08447 2.08828 2.08875 2.08026 2.08033 2.08246 1.73118 2.09134 2.16912 2.02268 2.02887 2.13149 2.08482 2.06687 2.16752 2.05193 2.06374 2.12714 2.10480 2.05125 2.13255 2.03662 2.11402 1.85311 1.87858 1.86227 1.98153 1.92982 1.95105 2.11678 2.04802 2.11838 2.07867 2.09346 2.11105 2.08031 2.08441 2.11846 2.08718 2.12012 2.07589 2.09419 2.15078 2.03698 1.92545 1.92311 1.94415 1.89452 1.88748 1.88781 1.85821 1.92569 1.91883 1.92040 1.91457 1.92507 1.29676 -2.85886 -0.76218 -2.95540 1.24438 -0.88267 3.12265 -0.00800 -3.14015 0.00198 -0.00860 3.13353 3.09034 0.00400 -3.13834 0.00299 0.00362 -3.13824 3.13971 -0.00067 -0.00199 3.14082 0.00303 -3.13829 -3.13908 0.00278 3.13884 -0.00643 -0.00223 3.13568 3.14064 -0.00079 -0.00121 3.14055 -1.80849 1.28137 2.41419 -0.77914 0.20508 -2.98825 1.04711 3.13868 -1.04927 3.09283 -1.09878 0.99645 -0.99246 1.09911 -3.08884 0.00014 3.14064 -3.13763 0.00287 -3.14136 -0.00100 0.00007 3.14042 -3.14128 0.00138 0.00155 -3.13897 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000027 0.004120 0.000747 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.120821e-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 1 1 2 3 4 5 6 6 6 7 8 9 10 10 11 12 12 12 13 13 14 14 15 16 17 18 18 18 19 19 19 12 19 8 8 9 9 7 10 24 17 11 15 11 13 14 17 18 20 16 21 15 22 16 23 25 26 27 28 29 30 31 1.9293 1.8826 1.2862 1.3156 1.2944 1.2922 1.3943 1.3768 1.0418 1.3164 1.4631 1.4739 1.4456 1.4347 1.4119 1.4965 1.5372 1.1025 1.3917 1.0913 1.3989 1.093 1.4237 1.0931 1.1069 1.1031 1.1051 1.1053 1.1009 1.1009 1.102 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 7 7 10 6 2 2 3 4 4 5 6 6 11 8 8 10 1 1 1 17 17 18 10 10 16 11 11 15 9 9 14 13 13 15 7 7 12 12 12 12 26 26 27 1 1 1 29 29 30 1 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 10 24 24 17 3 11 11 5 15 15 11 13 13 10 14 14 17 18 20 18 20 20 16 21 21 15 22 22 14 16 16 15 23 23 12 25 25 26 27 28 27 28 28 29 30 31 30 31 31 99.1824 119.8212 124.2877 115.8882 116.2434 122.1386 119.4398 118.4216 124.1944 117.5644 118.2412 121.8819 120.589 117.5291 122.1832 116.6875 121.1293 106.2026 107.6346 106.7148 113.5275 110.5433 111.783 121.2786 117.3419 121.3792 119.0961 119.9459 120.958 119.1924 119.4286 121.379 119.5878 121.4735 118.9387 119.9949 123.2285 116.7032 110.3074 110.192 111.3822 108.5562 108.1514 108.1658 106.4448 110.334 109.9702 110.0185 109.7019 110.2982 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 19 12 12 12 10 24 7 7 24 24 6 6 2 2 3 3 4 4 5 5 6 6 13 13 6 6 11 11 8 8 10 10 1 1 18 18 20 20 1 1 1 17 17 17 20 20 20 10 10 21 21 11 11 22 22 9 9 14 1 1 1 1 1 1 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 12 12 12 19 19 19 7 7 10 10 10 10 17 17 11 11 11 11 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 15 15 15 15 16 16 16 17 18 20 29 30 31 17 17 11 13 11 13 12 25 10 14 10 14 14 16 14 16 8 14 8 14 16 21 16 21 15 22 15 22 7 25 7 25 7 25 26 27 28 26 27 28 26 27 28 15 23 15 23 9 16 9 16 13 23 13 74.265 -163.8263 -43.6921 -169.2464 71.4111 -50.4792 178.9529 -0.4016 -179.9131 0.1053 -0.5059 179.5125 177.0247 0.2446 -179.8413 0.1286 0.1931 -179.837 179.8897 -0.0442 -0.1094 179.9567 0.1364 -179.8322 -179.8816 0.1499 179.8645 -0.3495 -0.1178 179.6682 179.9638 -0.0328 -0.066 179.9374 -103.6293 73.356 138.2981 -44.7167 11.7581 -171.2566 60.0338 179.8779 -60.0735 177.2753 -62.8807 57.1679 -56.8403 63.0038 -176.9476 0.0033 179.9395 -179.774 0.1621 -179.9874 -0.0548 0.0092 179.9417 -179.9807 0.0815 0.0869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.19639999999987 AuxInfo=1/0/N:18,19,16,13,14,17,12,15,10,11,7,6,9,8,4,5,2,3,1/E:(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1,18.1/rA:31SO1O1O1O1NN2NNC3C3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;s8s10;s1;s10;s11;s9s14;s13s15;s7s12;s12;s1;s12;s13;s14;s16;s6;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.444915 0.000000 6.555922 2.157803 0.000000 9.818290 6.156435 7.028501 0.000000 10.408475 4.771678 6.205982 2.164709 0.000000 4.590207 4.141131 2.583655 6.320151 6.341227 0.000000 3.479554 5.524915 3.891132 6.894531 7.285962 1.384852 0.000000 7.269287 1.215556 1.234784 5.988245 5.006685 2.929033 4.313714 0.000000 9.529174 4.984248 6.025040 1.220371 1.219685 5.674515 6.457269 4.919071 0.000000 5.665425 3.623363 2.825343 4.964384 4.986891 1.380999 2.378386 2.545030 4.293536 0.000000 6.894360 2.300270 2.307581 4.729647 4.146667 2.440586 3.698721 1.455180 3.776147 1.435483 0.000000 1.834972 7.754007 5.871413 9.010578 9.620533 3.680023 2.397428 6.541090 8.719174 4.774212 6.081945 0.000000 5.889434 4.763136 4.252478 4.098634 4.720954 2.458887 2.797260 3.826845 3.752222 1.434930 2.463514 4.972041 0.000000 8.043689 2.684086 3.559423 3.557444 2.734689 3.723569 4.841433 2.444115 2.476868 2.463150 1.412792 7.236125 2.814980 0.000000 8.164839 4.070853 4.730883 2.301588 2.302689 4.205787 5.025783 3.728826 1.468828 2.824846 2.428463 7.331327 2.420444 1.386837 0.000000 7.173998 4.942486 5.012775 2.730107 3.585144 3.706790 4.166680 4.278890 2.496256 2.443532 2.825264 6.304872 1.369472 2.442987 1.425943 0.000000 2.650698 6.285442 4.370718 8.197362 8.530573 2.309789 1.303318 5.078193 7.739686 3.559935 4.750120 1.502480 4.100405 6.000396 6.295763 5.469820 0.000000 2.697289 8.639126 6.649589 10.245314 10.799557 4.740823 3.597869 7.449977 9.929516 5.919272 7.149480 1.515454 6.214625 8.359594 8.531493 7.546163 2.506875 0.000000 1.803461 8.257949 6.673146 8.757524 9.527193 4.542859 3.518775 7.123679 8.591830 5.257149 6.497798 2.841700 5.177023 7.433117 7.347321 6.292252 3.339232 4.140880 0.000000 2.454714 8.056497 6.350049 8.512496 9.352189 3.918031 2.536257 6.845097 8.361274 4.760602 6.160300 1.118388 4.633540 7.164069 7.050466 5.881985 2.183475 2.176845 2.868662 0.000000 5.215729 5.739812 4.938910 4.772961 5.691818 2.688783 2.444094 4.716780 4.638635 2.180521 3.451217 4.261796 1.095939 3.910867 3.421245 2.143932 3.680023 5.533743 4.469109 3.751320 0.000000 8.993736 2.342624 3.863339 3.913961 2.442312 4.615923 5.826184 2.633548 2.705227 3.463490 2.179217 8.222289 3.921122 1.106156 2.167667 3.449385 6.923145 9.303890 8.414488 8.211258 5.017019 0.000000 7.607120 6.006307 6.100450 2.400215 3.896017 4.613039 4.837933 5.376248 2.685324 3.450282 3.923493 6.755717 2.157698 3.423266 2.176707 1.098810 6.122604 8.007015 6.584947 6.172010 2.498657 4.336295 0.000000 4.858316 3.745759 1.818816 7.035769 6.770030 1.051639 2.133189 2.560641 6.260508 2.110812 2.643815 4.064020 3.407481 4.048633 4.809573 4.551472 2.568956 4.930366 5.060851 4.538786 3.735726 4.759313 5.528577 0.000000 3.027344 6.145472 4.064740 8.886856 8.986217 2.647565 2.154581 4.989073 8.308547 4.021294 4.982099 2.216226 4.843531 6.335997 6.841820 6.193117 1.102129 2.721086 4.020135 3.134588 4.597878 7.148304 6.952291 2.444251 0.000000 2.925661 9.686373 7.716997 10.926504 11.630814 5.708060 4.473019 8.487797 10.703299 6.823533 8.111095 2.174311 6.967260 9.272919 9.341507 8.263798 3.467341 1.101040 4.337845 2.505218 6.175570 10.251628 8.616410 5.971065 3.766187 0.000000 3.702737 8.518319 6.597060 10.082672 10.618920 4.753264 3.711263 7.354774 9.764136 5.859025 7.046969 2.171113 6.145776 8.221559 8.390105 7.434951 2.800272 1.099557 4.979870 2.551356 5.507058 9.149032 7.895162 4.950502 3.010866 1.767338 0.000000 2.876821 8.661708 6.572491 10.890434 11.267351 5.009067 4.053857 7.509031 10.474750 6.303470 7.414947 2.194436 6.806967 8.711501 9.038119 8.167176 2.795513 1.099324 4.551234 3.115868 6.243126 9.587139 8.728333 4.972944 2.568037 1.765089 1.768972 0.000000 2.382218 8.700804 7.165587 9.326581 10.032283 5.274671 4.414347 7.624356 9.145711 5.955961 7.081881 3.800314 5.935599 7.989994 7.945255 6.975484 4.206247 4.993838 1.099520 3.942185 5.323817 8.914001 7.272113 5.689693 4.721120 5.138643 5.912166 5.247402 0.000000 2.433344 8.957293 7.455233 8.770826 9.773072 5.141197 3.999189 7.814979 8.753238 5.717592 7.034370 3.161206 5.375813 7.857225 7.588621 6.401505 3.931937 4.383920 1.095840 2.814824 4.514332 8.888321 6.518343 5.795977 4.759731 4.377402 5.154128 4.988426 1.777118 0.000000 2.442043 7.267978 5.808480 7.748118 8.446625 3.671565 2.813602 6.151852 7.533428 4.251315 5.462127 2.962453 4.179409 6.357432 6.281861 5.278251 2.990073 4.429597 1.096906 2.947051 3.576188 7.334979 5.638487 4.267616 3.738256 4.841699 5.113102 4.860073 1.776266 1.781004 0.000000 0.5823138 0.1427679 0.1230229 -14.24069 -14.22571 -14.09225 -14.06629 -10.01088 -9.99132 -9.97783 -9.97045 -9.95985 -9.95812 -9.95322 -9.94515 -9.92620 -9.91290 -7.69866 -5.72195 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5.018205 4.552908 3.677118 4.723067 5.490901 0.000000 3.126140 6.090884 3.893977 8.887071 8.960677 2.560206 2.134279 4.876768 8.245611 3.935070 4.897413 2.225634 4.782705 6.259664 6.772521 6.149841 1.106917 2.789787 4.003361 3.119261 4.543216 7.055288 6.915776 2.371914 0.000000 2.970390 9.752567 7.642621 11.134981 11.819980 5.733168 4.522581 8.494899 10.851862 6.894825 8.176467 2.181024 7.091669 9.371683 9.467172 8.422520 3.482231 1.103059 4.443351 2.526832 6.315353 10.324443 8.799856 5.988335 3.818661 0.000000 3.812574 8.592404 6.550902 10.219070 10.753115 4.775435 3.747995 7.369632 9.851701 5.905343 7.096446 2.181070 6.216884 8.289184 8.464876 7.530403 2.826921 1.105081 5.058241 2.564869 5.578656 9.197646 7.998331 4.981271 3.095683 1.792702 0.000000 2.987600 8.626891 6.408206 10.996061 11.334814 4.979092 4.076564 7.427781 10.511489 6.294288 7.391635 2.196345 6.845911 8.708454 9.061452 8.229946 2.801810 1.105344 4.665621 3.119538 6.300522 9.555578 8.811887 4.937958 2.609418 1.788350 1.790150 0.000000 2.435067 8.715823 7.091129 9.395475 10.100306 5.247921 4.416289 7.581556 9.169073 5.946372 7.067640 3.867016 5.950347 7.992623 7.955131 7.008305 4.224662 5.117066 1.100882 3.936593 5.350690 8.896871 7.317441 5.671418 4.734364 5.243273 6.005446 5.385924 0.000000 2.489280 8.941296 7.336547 8.812312 9.826958 5.035383 3.897569 7.727171 8.753201 5.649562 6.971974 3.171723 5.337357 7.824189 7.564128 6.395057 3.855380 4.460469 1.100888 2.756806 4.485364 8.838772 6.532584 5.701468 4.699864 4.471036 5.178146 5.079809 1.803788 0.000000 2.485077 7.234350 5.657894 7.861734 8.534645 3.558380 2.728283 6.047225 7.581804 4.198705 5.406680 2.962776 4.193069 6.345826 6.301899 5.332568 2.890691 4.459961 1.101977 2.938151 3.612545 7.301429 5.725501 4.138977 3.594537 4.881701 5.113500 4.858007 1.801183 1.807764 0.000000 0.5756766 0.1388079 0.1203276 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= 210 210 210 210 211 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 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= 8437 LenP2D= 26736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.30D-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= 210 210 211 211 211 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1304.28507348213 -1304.47039670040 -0.185323218265 -1304.62632485211 -0.155928151711 -1300.74729309479 3.879031757319 -1304.18581868033 -3.438525585539 -1304.76611170570 -0.580293025377 -1304.79929313771 -0.033181432012 -1304.80537008898 -0.006076951271 -1304.81515329937 -0.009783210387 -1304.81639622856 -0.001242929187 -1304.81645193281 -0.000055704249 -1304.81645769355 -0.000005760745 -1304.81660047998 -0.000142786424 -1304.81659970475 0.000000775230 -1304.81660075435 -0.000001049607 -1304.81660080843 -0.000000054080 -1304.81660100164 -0.000000193204 -1304.81660101839 -0.000000016756 -1304.81660101920 -0.000000000812 -1304.81660101939 -0.000000000186 -1304.81660101944 -0.000000000053 -1304.81660101942 0.000000000020 -1304.81660102 22 1.301129191908e+03 -6.054644089590e+03 1.954033027498e+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. 2.73912639e+00 -5.08922038e-01 -6.81428250e-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 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.032932673 0.014255239 0.012313921 -0.084450149 0.046857585 0.023085628 0.083810088 0.044688720 -0.011669699 -0.001756641 -0.098136103 -0.011862809 -0.076596813 0.058121671 0.022859567 0.007287143 0.005840308 0.000513750 -0.007982278 -0.006614376 -0.000280385 0.000456946 -0.070885497 -0.008687659 0.062147864 0.034311319 -0.008411633 0.005317168 0.011850128 0.000585888 -0.008021849 -0.023096217 -0.001391701 -0.013455601 -0.004526621 -0.014325680 0.021597580 0.005806434 -0.003630429 -0.010312615 0.015057797 0.003956341 0.017829187 -0.003347257 -0.004079622 -0.020498617 -0.011568574 0.002764805 0.005795962 -0.008389019 -0.008006177 0.008913829 0.001613052 -0.014231688 -0.012474506 -0.016938091 0.014945963 -0.000024083 0.009632368 0.004339277 -0.000975559 0.004107484 0.000719406 0.006387945 -0.004429541 -0.001868277 0.000575481 0.003487091 0.000328863 -0.008392611 -0.011928226 -0.000234067 -0.003053975 0.002966495 0.001986475 0.001233208 -0.002448767 0.001448031 -0.003668629 0.000267697 -0.002598187 -0.000139971 0.003997348 0.003482722 0.001217687 0.001147575 0.001089685 0.000644454 -0.004011542 -0.002259999 -0.004343318 0.002311520 -0.000882313 0.098136103 0.024322833 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1304.85087144831 -1304.85091317241 -0.000041724106 -1304.85091050490 0.000002667511 -1304.85091373521 -0.000003230309 -1304.85102531832 -0.000111583107 -1304.85102280306 0.000002515264 -1304.85102574821 -0.000002945154 -1304.85102568694 0.000000061274 -1304.85102576833 -0.000000081389 -1304.85102577575 -0.000000007422 -1304.85102577657 -0.000000000825 -1304.85102577677 -0.000000000197 -1304.85102577674 0.000000000025 -1304.85102577676 -0.000000000015 -1304.85102578 14 1.299837715883e+03 -6.009729865919e+03 1.932461820704e+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. (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 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 -88.100631 -18.819021 -18.818337 -18.804415 -18.804168 -14.230568 -14.216462 -14.098280 -14.076898 -10.017213 -10.004399 -9.990068 -9.978670 -9.968249 -9.965430 -9.960841 -9.951525 -9.933431 -9.919640 -7.700988 -5.724314 -5.719879 -5.709943 -1.125722 -1.113461 -0.982018 -0.967375 -0.958201 -0.862178 -0.823328 -0.781181 -0.762678 -0.738618 -0.700861 -0.678035 -0.658483 -0.632493 -0.605208 -0.578929 -0.568664 -0.539188 -0.526512 -0.517948 -0.501426 -0.488494 -0.485389 -0.479305 -0.474073 -0.451371 -0.434139 -0.431459 -0.429664 -0.423613 -0.414874 -0.407492 -0.400354 -0.393620 -0.373947 -0.366495 -0.361968 -0.349030 -0.334700 -0.310077 -0.293044 -0.288767 -0.288057 -0.283071 -0.271021 -0.270796 -0.262001 -0.254320 -0.243213 -0.231314 -0.211515 -0.156933 -0.143276 -0.093362 -0.069245 -0.045918 -0.013634 0.003732 0.026832 0.048679 0.057890 0.066868 0.068381 0.081960 0.088835 0.103707 0.106356 0.122957 0.123257 0.132031 0.138508 0.142532 0.145451 0.149799 0.152643 0.155095 0.159663 0.167490 0.182460 0.190636 0.197562 0.219579 0.223978 0.228249 0.238729 0.241588 0.246648 0.249338 0.255460 0.268036 0.273088 0.288298 0.290602 0.297662 0.304862 0.312133 0.323459 0.329304 0.334559 0.345270 0.351358 0.356216 0.359228 0.362758 0.366826 0.370449 0.385047 0.390163 0.425507 0.432536 0.445414 0.457778 0.460127 0.473595 0.479704 0.492141 0.519258 0.526005 0.535246 0.539148 0.546759 0.558742 0.571471 0.578895 0.581916 0.590565 0.597752 0.611821 0.621328 0.638336 0.652148 0.662278 0.665071 0.668108 0.680481 0.693704 0.717494 0.735763 0.770531 0.794608 0.810652 0.830670 0.852358 0.858777 0.871049 0.878301 0.891020 0.922757 0.930428 0.946939 0.964773 0.978698 1.011117 1.027738 1.040429 1.056453 1.061645 1.070336 1.073034 1.082454 1.125972 1.139530 1.161725 1.189184 1.221776 1.247102 1.292341 1.333576 1.373122 1.414303 1.425418 1.490211 1.547723 1.577939 1.719562 1.764611 5.123671 5.135299 5.208264 7.363362 22.205626 22.416652 22.516979 22.519238 22.540973 22.568675 22.606112 22.616679 22.664988 22.723271 31.318938 31.347433 31.435545 31.492600 41.437879 41.444618 41.531497 41.559870 191.596863 121.096354 29.116920 29.116626 29.116825 29.116855 22.047042 22.046806 22.043985 22.046852 15.955527 15.954083 15.953983 15.954722 15.958127 15.952899 15.954155 15.953984 15.956630 15.956911 18.393560 17.454026 17.460859 17.473992 2.477147 2.490391 2.106114 2.705235 2.813578 1.745624 1.812028 1.897398 1.727881 1.840611 1.632859 2.053635 1.898133 1.616184 1.639988 1.770131 1.972838 1.854839 1.744594 1.470027 2.396000 1.642275 1.822215 2.144198 1.706602 2.409345 1.318846 1.439025 2.034110 1.234730 1.247667 1.577337 1.112639 1.003472 1.224469 1.462053 1.294836 1.156100 1.449123 1.591302 1.872431 2.130226 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2.721972 2.802976 2.811815 2.754614 2.660667 2.822278 2.808484 2.849264 2.824204 2.623124 2.748503 2.641948 2.781324 2.761652 3.924372 3.744757 3.290652 3.777111 4.016402 4.841623 4.880633 5.354945 5.359426 13.855395 13.870757 13.874859 29.701647 57.414134 57.412617 57.393809 57.413129 57.404032 57.400170 57.396085 57.378585 57.400623 57.383730 80.066307 80.067309 80.089793 80.048138 105.850899 105.851536 105.838852 105.837521 495.148796 1.299837715883D+03 PT3469.500S Sun Jan 7 03:55:44 2018 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 O O O N N N N C C C C C C C C C C H H H H H H H H H H H H 0.235512 -0.163721 -0.243281 -0.187424 -0.183273 -0.435206 0.028903 0.046621 0.029712 0.327373 0.203771 -0.480017 -0.286054 -0.518315 0.414626 -0.366854 -0.199479 -0.678021 -0.870426 0.293262 0.290992 0.327449 0.289171 0.359832 0.250600 0.249443 0.233928 0.228700 0.260357 0.265795 0.276024 0.00000 -14.23057 -14.21646 -14.09828 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S 0.74108 1.22730 0.97829 1.00836 1.07786 0.87529 1.79894 1.80333 1.79180 0.21159 0.21061 0.21244 0.69592 0.75654 0.60834 0.66550 0.74094 0.42677 1.13277 0.85880 0.99290 0.93349 1.01203 1.23585 1.03723 0.25428 0.37354 0.35380 1.13272 0.85890 0.98212 0.94239 0.94675 1.26224 1.08959 0.22142 0.41974 0.40821 1.13276 0.85882 0.99134 0.92917 1.35862 0.87125 1.05513 0.45046 0.18729 0.37558 1.13277 0.85882 0.99183 0.92983 1.06570 1.18470 1.03436 0.29179 0.35362 0.36093 1.15917 0.83099 0.83172 0.76384 0.93823 1.01474 1.13587 0.11683 0.21162 0.42018 1.15991 0.83013 0.90306 0.76237 0.87941 1.11436 0.87351 -0.05195 0.24649 0.27272 1.15965 0.83049 0.89101 0.65173 0.93942 0.99749 0.97456 0.05548 0.17609 0.29830 1.15965 0.83048 0.89340 0.64521 0.99139 0.95416 0.96661 0.16150 0.07968 0.30148 1.17439 0.81398 0.77148 0.31303 0.85083 0.93653 0.78628 -0.04696 -0.07136 0.16095 1.17428 0.81399 0.75543 0.36771 0.93652 0.77073 0.89432 -0.13380 -0.06342 0.21918 1.17440 0.81409 0.71679 0.73598 0.85163 0.93444 0.80768 0.08686 0.21002 0.10812 1.17432 0.81409 0.75077 0.55746 0.95211 0.89131 0.79174 0.08914 0.04485 0.23291 1.17436 0.81397 0.75589 0.61369 0.94518 0.93670 0.73943 0.16500 0.16873 0.18411 1.17433 0.81401 0.76371 0.36219 0.80927 0.91796 0.86525 -0.09922 -0.25806 0.20411 1.17441 0.81400 0.75795 0.57646 0.90463 0.96907 0.73198 0.09160 0.14818 0.20012 1.17446 0.81414 0.77643 0.45042 0.87306 0.93100 0.75949 -0.03019 0.19500 0.21970 1.17424 0.81436 0.72391 0.69854 0.90694 0.92123 0.88264 0.19398 0.19242 0.15506 1.17427 0.81438 0.72259 0.82188 0.90740 0.88246 0.90484 0.20111 0.19687 0.21093 0.50925 0.20372 0.50712 0.19644 0.49604 0.16745 0.50497 0.20167 0.46242 0.18692 0.50950 0.24576 0.50739 0.24507 0.50727 0.26156 0.50789 0.26537 0.50510 0.23652 0.50774 0.22853 0.50531 0.22019 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 O O O N N N N C C C C C C C C C C H H H H H H H H H H H H 0.169101 -0.184701 -0.264085 -0.210425 -0.204335 -0.423202 0.009986 0.025782 0.016430 0.310856 0.265067 -0.440003 -0.298707 -0.497060 0.446443 -0.368395 -0.163512 -0.663315 -0.836740 0.287032 0.296447 0.336514 0.293366 0.350661 0.244740 0.247545 0.231170 0.226737 0.258375 0.263721 0.274506 0.00000 2.90201705e+00 -6.19816864e-01 -7.74255714e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.3762 -1.5754 -1.9680 7.7951 -139.7661 -131.8304 -113.6482 -8.2356 -1.2210 -3.5386 -11.3512 -3.4155 14.7667 -8.2356 -1.2210 -3.5386 -118.7953 -2.9084 -7.9107 -19.5353 55.1278 -59.8428 -60.2078 9.1287 -17.1265 -14.5121 -10036.6631 -2012.1576 -593.2322 -382.4948 246.7745 -173.0557 23.6226 342.5929 36.1414 -1918.0176 -1465.7095 -397.8221 -23.2689 141.3634 -56.6935 0 -1304.8510258 3.984E-9 5.093E-5 -8.439337,-2.5393206,10.9786576,-6.1229915,-0.907763,-2.6308628 C01 [X(C10H12N4O4S1)] 2.9020171 -0.6198169 -0.7742557 @ -0.000024524 0.000005035 0.000064004 0.000032492 0.000010592 0.000003014 0.000144879 0.000095988 -0.000021863 -0.000005730 -0.000020101 0.000009018 -0.000010320 -0.000003939 0.000009458 -0.000042202 -0.000017551 -0.000022375 -0.000036142 -0.000026630 0.000031864 -0.000201447 -0.000057176 -0.000001699 -0.000018023 -0.000004591 -0.000014668 -0.000007998 -0.000019756 -0.000020977 0.000076634 -0.000000363 0.000001912 -0.000100285 0.000009386 -0.000235240 -0.000034519 -0.000004549 0.000006693 -0.000040968 -0.000040559 0.000008200 0.000050208 0.000014824 -0.000004424 -0.000001885 0.000002708 0.000005001 0.000104968 0.000105305 0.000097455 -0.000018822 -0.000017184 0.000096277 0.000106039 -0.000054009 0.000074528 0.000041785 -0.000027356 0.000006389 -0.000002905 -0.000010115 -0.000004340 -0.000005687 -0.000006749 -0.000002883 0.000004895 -0.000003717 0.000004855 0.000033457 0.000025642 0.000017032 -0.000013155 -0.000012955 -0.000032454 0.000006687 0.000028185 -0.000023234 0.000009992 -0.000011806 0.000001394 0.000005772 -0.000017054 -0.000022425 -0.000042287 -0.000000701 -0.000018563 -0.000014302 0.000022641 -0.000005645 0.000003393 0.000036554 -0.000006305 272.19639999999987 AuxInfo=1/0/N:18,19,16,13,14,17,12,15,10,11,7,6,9,8,4,5,2,3,1/E:(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1,18.1/rA:31SO1O1O1O1NN2NNC3C3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;s8s10;s1;s10;s11;s9s14;s13s15;s7s12;s12;s1;s12;s13;s14;s16;s6;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000228092 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H12N4O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.19639999999987 0 1 AuxInfo=1/0/N:18,19,16,13,14,17,12,15,10,11,7,6,9,8,4,5,2,3,1/E:(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1,18.1/rA:31SO1O1O1O1NN2NNC3C3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;s8s10;s1;s10;s11;s9s14;s13s15;s7s12;s12;s1;s12;s13;s14;s16;s6;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5905.inp" -scrdir="/scratch/" chk=000228092-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000228092 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 16 16 16 14 14 14 14 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 15.9949146 15.9949146 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 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 0 0 0 2 2 2 2 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| 0.000372 0.000066 0.025307 0.006330 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.368968e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1472.5792939164 222 516 222 74 74 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 0 272.19639999999987 AuxInfo=1/0/N:18,19,16,13,14,17,12,15,10,11,7,6,9,8,4,5,2,3,1/E:(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1,18.1/rA:31SO1O1O1O1NN2NNC3C3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;s8s10;s1;s10;s11;s9s14;s13s15;s7s12;s12;s1;s12;s13;s14;s16;s6;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.564698 0.000000 6.548940 2.277160 0.000000 10.042544 6.275834 7.175131 0.000000 10.620042 4.799620 6.316577 2.285906 0.000000 4.678713 4.236822 2.607007 6.385766 6.410743 0.000000 3.602666 5.630554 3.910250 6.965347 7.377622 1.394345 0.000000 7.331941 1.286216 1.315592 6.064781 5.033624 2.952889 4.347157 0.000000 9.699065 5.025357 6.106220 1.294440 1.292179 5.690177 6.488960 4.924093 0.000000 5.786035 3.701637 2.860003 5.040132 5.059156 1.376827 2.397757 2.546263 4.313407 0.000000 7.008141 2.375907 2.388250 4.792128 4.180331 2.467353 3.737659 1.463104 3.770551 1.445586 0.000000 1.929255 7.833376 5.818875 9.182624 9.784968 3.697215 2.437626 6.554752 8.837774 4.834582 6.141591 0.000000 6.048029 4.838288 4.289456 4.165189 4.808164 2.442189 2.800412 3.826639 3.775851 1.434670 2.462750 5.071747 0.000000 8.181638 2.733080 3.642279 3.633451 2.768872 3.752241 4.886166 2.447408 2.478015 2.488693 1.411927 7.323171 2.839328 0.000000 8.319711 4.131944 4.808362 2.369304 2.375801 4.216346 5.051250 3.735983 1.473881 2.839549 2.423102 7.433168 2.433182 1.398908 0.000000 7.356852 5.016133 5.080400 2.773954 3.662260 3.715664 4.192075 4.288856 2.502279 2.463385 2.826886 6.432457 1.391668 2.461314 1.423733 0.000000 2.751848 6.350621 4.325269 8.279378 8.614403 2.302257 1.316401 5.077255 7.773025 3.566904 4.769502 1.496478 4.115431 6.030351 6.320821 5.506988 0.000000 2.807504 8.699011 6.576922 10.417411 10.954320 4.765887 3.653626 7.452590 10.043538 5.977736 7.202877 1.537250 6.314953 8.437922 8.629137 7.673966 2.537562 0.000000 1.882601 8.270654 6.584177 8.840670 9.608399 4.495636 3.496398 7.071802 8.626357 5.240553 6.478817 2.902651 5.193902 7.438365 7.364027 6.333811 3.328422 4.253835 0.000000 2.482138 8.175621 6.334480 8.725900 9.570127 3.941177 2.553432 6.890212 8.527820 4.847855 6.251079 1.102497 4.767326 7.292093 7.194751 6.049686 2.147759 2.199204 2.866535 0.000000 5.383501 5.804299 4.945522 4.840508 5.786268 2.645371 2.415583 4.703138 4.669367 2.165056 3.442302 4.368446 1.091313 3.930375 3.434952 2.170097 3.682225 5.644539 4.500018 3.894392 0.000000 9.107226 2.375068 3.949937 3.986228 2.450951 4.637951 5.861193 2.639336 2.702712 3.476829 2.174604 8.287550 3.932328 1.093002 2.173629 3.455140 6.939445 9.357928 8.399579 8.318866 5.023363 0.000000 7.802654 6.073699 6.160061 2.425501 3.980075 4.611558 4.851558 5.380741 2.696738 3.462375 3.919465 6.895952 2.172572 3.437223 2.174386 1.093095 6.157519 8.151166 6.643477 6.355738 2.530624 4.339959 0.000000 4.943459 3.783493 1.782374 7.058268 6.774739 1.041792 2.160136 2.530358 6.222745 2.057551 2.611404 4.077051 3.358760 4.016228 4.768684 4.518908 2.583233 4.952512 5.018204 4.552907 3.677118 4.723067 5.490901 0.000000 3.126140 6.090884 3.893977 8.887071 8.960677 2.560205 2.134280 4.876769 8.245610 3.935070 4.897413 2.225634 4.782704 6.259664 6.772522 6.149841 1.106917 2.789787 4.003361 3.119261 4.543217 7.055288 6.915776 2.371914 0.000000 2.970390 9.752567 7.642622 11.134981 11.819980 5.733168 4.522582 8.494899 10.851862 6.894825 8.176467 2.181025 7.091669 9.371683 9.467173 8.422521 3.482232 1.103060 4.443352 2.526833 6.315354 10.324443 8.799856 5.988335 3.818661 0.000000 3.812574 8.592404 6.550903 10.219070 10.753115 4.775436 3.747996 7.369633 9.851701 5.905343 7.096447 2.181071 6.216884 8.289185 8.464876 7.530403 2.826921 1.105081 5.058242 2.564869 5.578657 9.197646 7.998331 4.981271 3.095683 1.792702 0.000000 2.987599 8.626891 6.408206 10.996060 11.334813 4.979091 4.076564 7.427781 10.511488 6.294287 7.391634 2.196345 6.845909 8.708453 9.061452 8.229946 2.801810 1.105344 4.665621 3.119538 6.300522 9.555578 8.811886 4.937957 2.609418 1.788350 1.790150 0.000000 2.435067 8.715823 7.091129 9.395475 10.100306 5.247921 4.416288 7.581556 9.169072 5.946372 7.067640 3.867015 5.950347 7.992623 7.955131 7.008305 4.224662 5.117066 1.100882 3.936593 5.350690 8.896870 7.317441 5.671417 4.734364 5.243273 6.005446 5.385923 0.000000 2.489281 8.941296 7.336547 8.812312 9.826958 5.035383 3.897569 7.727171 8.753201 5.649562 6.971974 3.171723 5.337356 7.824189 7.564128 6.395057 3.855380 4.460470 1.100887 2.756806 4.485364 8.838771 6.532584 5.701467 4.699864 4.471037 5.178146 5.079808 1.803788 0.000000 2.485077 7.234350 5.657894 7.861733 8.534645 3.558380 2.728283 6.047225 7.581804 4.198705 5.406680 2.962777 4.193069 6.345826 6.301899 5.332568 2.890691 4.459962 1.101977 2.938152 3.612545 7.301429 5.725500 4.138976 3.594537 4.881702 5.113501 4.858007 1.801183 1.807764 0.000000 C10H12N4O4S 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 0 272.19639999999987 AuxInfo=1/0/N:18,19,16,13,14,17,12,15,10,11,7,6,9,8,4,5,2,3,1/E:(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1,18.1/rA:31SO1O1O1O1NN2NNC3C3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;s8s10;s1;s10;s11;s9s14;s13s15;s7s12;s12;s1;s12;s13;s14;s16;s6;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5756766 0.1388079 0.1203276 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= 8437 LenP2D= 26736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.30D-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= 209 209 209 210 210 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1304.27907602478 -1304.36818213211 -0.089106107337 -1302.13389307022 2.234289061891 -1304.53436422666 -2.400471156438 -1304.72526613848 -0.190901911816 -1304.54763194519 0.177634193293 -1304.76034100569 -0.212709060505 -1304.83145027109 -0.071109265403 -1304.84141059183 -0.009960320739 -1304.84688002155 -0.005469429718 -1304.85028490181 -0.003404880256 -1304.85089009156 -0.000605189751 -1304.85092079559 -0.000030704035 -1304.85092351166 -0.000002716064 -1304.85103736166 -0.000113850007 -1304.85103512681 0.000002234858 -1304.85103772061 -0.000002593799 -1304.85103772157 -0.000000000963 -1304.85103794771 -0.000000226145 -1304.85103797182 -0.000000024107 -1304.85103797400 -0.000000002180 -1304.85103797452 -0.000000000517 -1304.85103797460 -0.000000000087 -1304.85103797461 -0.000000000005 -1304.85103797 24 1.299837551199e+03 -6.009729239402e+03 1.932461356312e+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= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921936. 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= 1.14D-14 1.04D-09 XBig12= 1.84D+03 2.50D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.14D-14 1.04D-09 XBig12= 1.18D+03 7.52D+00. 93 vectors produced by pass 2 Test12= 1.14D-14 1.04D-09 XBig12= 3.03D+00 1.36D-01. 93 vectors produced by pass 3 Test12= 1.14D-14 1.04D-09 XBig12= 2.76D-03 4.73D-03. 79 vectors produced by pass 4 Test12= 1.14D-14 1.04D-09 XBig12= 5.10D-07 6.07D-05. 20 vectors produced by pass 5 Test12= 1.14D-14 1.04D-09 XBig12= 4.70D-11 1.04D-06. 2 vectors produced by pass 6 Test12= 1.14D-14 1.04D-09 XBig12= 1.61D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 473 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 373.245 9.614 200.781 -5.793 4.079 107.940 828.412 17.065 507.823 -26.172 39.734 184.918 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2010S Sun Jan 7 04:04:13 2018 -88.10063 -18.81903 -18.81834 -18.80442 -18.80417 -14.23058 -14.21647 -14.09829 -14.07692 -10.01722 -10.00441 -9.99007 -9.97868 -9.96825 -9.96543 -9.96084 -9.95153 -9.93343 -9.91964 -7.70099 -5.72432 -5.71988 -5.70994 -1.12573 -1.11346 -0.98203 -0.96738 -0.95820 -0.86218 -0.82333 -0.78118 -0.76268 -0.73862 -0.70086 -0.67804 -0.65849 -0.63250 -0.60521 -0.57893 -0.56867 -0.53919 -0.52652 -0.51795 -0.50143 -0.48850 -0.48539 -0.47931 -0.47408 -0.45138 -0.43414 -0.43146 -0.42967 -0.42361 -0.41488 -0.40749 -0.40035 -0.39362 -0.37394 -0.36650 -0.36197 -0.34903 -0.33470 -0.31008 -0.29305 -0.28877 -0.28806 -0.28308 -0.27102 -0.27080 -0.26200 -0.25433 -0.24322 -0.23132 -0.21152 -0.15694 -0.14328 -0.09338 -0.06925 -0.04593 -0.01364 0.00372 0.02682 0.04866 0.05788 0.06687 0.06837 0.08195 0.08883 0.10368 0.10634 0.12295 0.12324 0.13200 0.13851 0.14252 0.14545 0.14978 0.15263 0.15508 0.15966 0.16749 0.18244 0.19059 0.19756 0.21951 0.22392 0.22823 0.23871 0.24156 0.24664 0.24931 0.25541 0.26803 0.27305 0.28827 0.29054 0.29763 0.30485 0.31215 0.32342 0.32926 0.33453 0.34526 0.35135 0.35622 0.35918 0.36274 0.36682 0.37038 0.38502 0.39015 0.42551 0.43254 0.44539 0.45777 0.46012 0.47357 0.47969 0.49214 0.51926 0.52601 0.53525 0.53916 0.54676 0.55875 0.57147 0.57888 0.58191 0.59058 0.59773 0.61181 0.62135 0.63834 0.65214 0.66229 0.66508 0.66811 0.68048 0.69369 0.71750 0.73577 0.77053 0.79461 0.81066 0.83066 0.85237 0.85878 0.87105 0.87830 0.89101 0.92275 0.93043 0.94693 0.96475 0.97870 1.01112 1.02772 1.04042 1.05639 1.06161 1.07030 1.07299 1.08238 1.12589 1.13950 1.16173 1.18916 1.22173 1.24710 1.29225 1.33355 1.37310 1.41428 1.42541 1.49023 1.54773 1.57793 1.71956 1.76461 5.12367 5.13531 5.20827 7.36336 22.20562 22.41664 22.51698 22.51923 22.54097 22.56867 22.60610 22.61668 22.66498 22.72327 31.31893 31.34742 31.43553 31.49259 41.43787 41.44461 41.53149 41.55986 191.59686 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 O O O N N N N C C C C C C C C C C H H H H H H H H H H H H 0.169081 -0.184688 -0.264055 -0.210421 -0.204320 -0.422986 0.010021 0.025838 0.016438 0.310496 0.264893 -0.439817 -0.298500 -0.496922 0.446412 -0.368416 -0.163836 -0.663243 -0.836758 0.286999 0.296425 0.336476 0.293380 0.350644 0.244873 0.247524 0.231151 0.226717 0.258377 0.263715 0.274505 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 O O O N N N N C C C C C C C C C C 0.169081 -0.184688 -0.264055 -0.210421 -0.204320 -0.072343 0.010021 0.025838 0.016438 0.310496 0.264893 -0.152818 -0.002075 -0.160446 0.446412 -0.075036 0.081037 0.042148 -0.040161 0.00000 2.92860207e+00 -7.28479995e-01 -5.45902468e-01 3.73244539e+02 9.61405867e+00 2.00781312e+02 -5.79271247e+00 4.07888346e+00 1.07940266e+02 -4.7452 -1.9196 0.0015 0.0016 0.0025 5.7497 22.1362 35.7414 54.5942 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 22.0387 35.6892 54.5805 56.6349 71.1488 74.5934 89.4272 131.7000 145.6535 156.2399 163.5891 190.4691 205.2650 214.7895 245.3062 276.0781 307.0509 312.9147 321.6589 364.9013 376.4232 403.8528 445.8472 473.6933 488.3656 513.2923 516.2595 604.9196 631.0187 652.4371 659.4625 663.8012 675.5269 706.4249 726.2989 754.6200 819.6844 819.9747 863.8171 886.0379 919.0294 932.5303 964.6676 968.4735 977.6494 1010.6928 1018.7003 1035.9340 1054.7560 1097.9740 1101.6198 1137.7522 1166.1119 1168.0186 1207.9590 1215.7147 1230.3633 1283.2516 1297.3707 1320.7645 1344.9869 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