Gaussian 09 GINC-KIMIK2021 CBGUSER 000050928 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.24649999999986 0 1 AuxInfo=1/0/N:15,14,10,13,7,8,9,6,12,11,5,4,3,1,2/E:(5,6)(14,15)/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:29SSOOCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s1;s2s7;s6;s6;s3s9;s4s11;s10s12;s3;s4;s5;s7;s7;s8;s8;s9;s10;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13664.inp" -scrdir="/scratch/" chk=000050928.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000050928 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 32 32 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 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 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 13 14 14 14 15 15 15 5 7 5 8 11 14 12 15 6 16 9 10 8 17 18 19 20 11 21 13 22 12 13 23 24 25 26 27 28 29 1.8254 1.8119 1.824 1.8103 1.3621 1.4264 1.3623 1.4262 1.5121 1.0954 1.3948 1.395 1.5149 1.0956 1.0941 1.0955 1.094 1.395 1.0871 1.3946 1.0867 1.395 1.3949 1.0866 1.0945 1.0946 1.0933 1.0945 1.0946 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 12 1 1 1 2 2 6 5 5 9 1 1 1 8 8 17 2 2 2 7 7 19 6 6 11 6 6 13 3 3 9 4 4 11 10 10 12 3 3 3 24 24 25 4 4 4 27 27 28 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 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 14 14 14 15 15 15 15 15 15 7 8 14 15 2 6 16 6 16 16 9 10 10 8 17 18 17 18 18 7 19 20 19 20 20 11 21 21 13 22 22 9 12 12 11 13 13 12 23 23 24 25 26 25 26 26 27 28 29 28 29 29 96.9146 96.5876 117.0301 117.0264 110.089 112.5828 105.8634 112.4237 106.1211 109.3437 119.9924 120.0074 120.0002 107.8206 109.211 109.6928 111.5117 110.9245 107.6658 107.5205 109.2297 109.8045 111.5323 110.9641 107.7792 119.9984 121.0547 118.9469 120.0049 120.8648 119.1303 119.4663 120.5419 119.9918 120.5208 119.4769 120.0023 120.0024 119.6133 120.3843 110.6146 110.4893 108.256 110.0946 108.657 108.6664 110.6211 110.4951 108.2562 110.0936 108.6531 108.6582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 5 8 8 8 5 5 5 14 14 11 11 11 15 15 12 12 12 1 1 2 2 16 16 5 5 10 10 5 5 9 9 1 1 1 17 17 17 18 18 18 6 6 21 21 6 6 22 22 3 3 9 9 4 4 11 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 7 7 7 5 5 5 8 8 8 11 11 14 14 14 12 12 15 15 15 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 2 6 16 8 17 18 1 6 16 7 19 20 9 12 24 25 26 11 13 27 28 29 9 10 9 10 9 10 11 21 11 21 13 22 13 22 2 19 20 2 19 20 2 19 20 3 12 3 12 12 23 12 23 4 13 4 13 10 23 10 23 -9.6403 116.6588 -123.9262 36.0082 -85.3174 156.9051 -13.9689 -140.3576 100.1527 38.6676 -82.5134 159.4954 89.9503 -90.0104 60.7162 -61.4534 179.6623 -90.0054 90.055 60.659 -61.5178 179.6042 -62.6516 117.3713 62.3819 -117.5951 179.9767 -0.0004 -179.9783 -0.0602 -0.0012 179.9169 179.9819 -0.0353 0.0049 179.9877 -49.7953 69.9306 -169.8904 70.0866 -170.1875 -50.0086 -169.9187 -50.1928 69.9862 -179.9631 -0.0022 0.1171 -179.922 -0.0051 179.9397 -179.9882 -0.0434 0.0231 179.9624 -179.9374 0.002 179.9416 -0.0028 0.0017 -179.9427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 174 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 29 29 29 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= 8001 NPrTT= 39136 LenC2= 7157 LenP2D= 22809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.10D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00438 0.00890 0.01041 0.01343 0.01400 0.01536 0.02047 0.02156 0.02158 0.02159 0.02162 0.02164 0.02243 0.02401 0.03722 0.04091 0.04845 0.05688 0.05946 0.06394 0.06466 0.08957 0.10090 0.10195 0.10223 0.10709 0.10742 0.10872 0.11068 0.12249 0.14131 0.15843 0.15984 0.15994 0.16000 0.16001 0.16057 0.16117 0.16291 0.17178 0.19753 0.20367 0.20735 0.22504 0.23227 0.23589 0.23706 0.24603 0.24836 0.24988 0.25091 0.25359 0.25965 0.29508 0.31191 0.31688 0.34168 0.34200 0.34244 0.34287 0.34294 0.34319 0.34349 0.34370 0.34431 0.34479 0.34810 0.35159 0.35208 0.35290 0.38649 0.41610 0.42359 0.43961 0.46268 0.46496 0.47484 0.49050 0.51125 0.52588 RFO step: Lambda=-1.66569605D-07. 1 2 3 0.00209861 0.00000241 0.00000000 0.00000573 0.00000552 0.00000552 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.65521 3.58312 3.59994 3.56465 2.67643 2.80025 2.66983 2.80210 2.85209 2.08002 2.67771 2.67807 2.89472 2.08099 2.08595 2.08299 2.08606 2.65616 2.06783 2.66875 2.07144 2.70015 2.66422 2.06827 2.08867 2.09087 2.07991 2.08716 2.09080 2.07974 1.69569 1.64227 1.99341 2.00643 1.88390 1.97292 1.84471 1.93732 1.88472 1.93572 2.11696 2.08823 2.07796 1.89593 1.89946 1.85656 1.94174 1.94548 1.92199 1.87631 1.90785 1.85907 1.94758 1.95392 1.91611 2.10680 2.10338 2.07277 2.10325 2.09108 2.08874 2.06637 2.12217 2.09419 2.13514 2.06433 2.08262 2.10024 2.11959 2.06329 1.93767 1.92017 1.84052 1.91629 1.92948 1.91857 1.93832 1.91771 1.83840 1.91682 1.93271 1.91864 0.10279 2.25240 -1.91040 0.46199 -1.65464 2.55820 -0.50061 -2.67175 1.48612 0.85089 -1.26596 2.94802 2.01818 -1.15599 1.01617 -1.10867 3.10643 -1.08673 2.10549 0.99340 -1.13087 3.08660 -1.01364 2.11855 1.10610 -2.04489 -3.08185 0.05034 -3.13991 0.02532 0.01103 -3.10692 3.11873 -0.00644 -0.03205 3.12597 -0.87562 1.21614 -2.91153 1.21484 -2.97658 -0.82106 -2.91566 -0.82390 1.33162 3.14130 0.03174 -0.02352 -3.13308 0.00994 -3.11982 3.13513 0.00537 0.03060 3.12106 3.13912 -0.05361 3.12539 -0.02766 0.03286 -3.12019 -0.00010 0.00000 0.00001 -0.00001 0.00004 0.00012 -0.00004 0.00010 0.00001 0.00000 0.00002 -0.00004 -0.00008 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00004 -0.00005 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00004 -0.00002 -0.00001 0.00004 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00013 0.00035 0.00041 0.00030 0.00024 0.00035 0.00018 0.00036 -0.00019 -0.00008 0.00012 -0.00008 -0.00029 -0.00005 -0.00006 -0.00005 -0.00004 -0.00014 -0.00003 0.00006 -0.00003 -0.00011 -0.00012 -0.00004 -0.00007 -0.00009 0.00000 -0.00007 -0.00010 0.00000 -0.00004 -0.00019 -0.00034 -0.00023 -0.00015 -0.00007 0.00013 0.00013 -0.00049 0.00042 -0.00009 0.00009 0.00000 0.00005 -0.00036 -0.00011 0.00015 0.00004 0.00019 -0.00001 -0.00028 -0.00019 0.00020 0.00014 0.00011 -0.00008 -0.00019 0.00027 0.00002 -0.00001 -0.00002 0.00002 -0.00009 0.00006 0.00001 -0.00008 0.00007 -0.00008 -0.00009 0.00018 -0.00024 -0.00011 -0.00002 0.00035 0.00003 -0.00003 -0.00025 -0.00012 -0.00009 0.00037 0.00010 -0.00004 0.00067 0.00068 0.00123 -0.00042 -0.00042 -0.00041 -0.00056 -0.00045 -0.00073 0.00036 0.00029 0.00042 -0.00091 -0.00107 0.00031 0.00010 0.00021 -0.00006 -0.00006 0.00034 0.00012 0.00028 0.00149 0.00182 0.00134 0.00167 0.00109 0.00142 0.00044 0.00037 0.00011 0.00004 -0.00052 -0.00037 -0.00019 -0.00004 0.00005 -0.00018 0.00021 -0.00027 -0.00050 -0.00011 0.00013 -0.00010 0.00028 -0.00013 0.00003 -0.00007 0.00009 0.00014 0.00000 -0.00001 -0.00014 0.00008 0.00008 -0.00008 -0.00008 -0.00001 0.00012 0.00000 0.00013 -0.00058 -0.00014 -0.00005 -0.00011 -0.00006 0.00009 -0.00019 0.00007 0.00013 0.00005 0.00000 -0.00003 -0.00008 0.00003 0.00001 0.00004 0.00002 0.00004 -0.00001 0.00002 0.00001 -0.00006 0.00007 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00004 -0.00018 -0.00015 -0.00003 0.00006 0.00010 0.00016 -0.00006 -0.00002 -0.00024 -0.00009 0.00009 0.00000 -0.00004 0.00002 0.00019 0.00000 0.00005 -0.00021 0.00000 0.00004 0.00019 -0.00004 0.00002 -0.00020 0.00002 -0.00003 0.00001 -0.00001 0.00007 -0.00006 0.00015 -0.00015 0.00000 -0.00011 0.00012 -0.00001 0.00002 -0.00009 0.00008 0.00000 -0.00006 -0.00001 0.00006 -0.00004 0.00005 -0.00007 -0.00006 -0.00004 0.00006 0.00002 0.00008 0.00042 0.00046 0.00034 -0.00031 -0.00030 -0.00017 -0.00038 -0.00052 -0.00017 0.00017 0.00019 0.00030 -0.00114 -0.00113 0.00052 0.00048 0.00046 0.00026 0.00015 0.00022 0.00024 0.00019 0.00097 0.00128 0.00108 0.00139 0.00085 0.00116 0.00008 0.00027 -0.00023 -0.00004 -0.00006 -0.00022 0.00025 0.00008 0.00007 0.00011 -0.00017 0.00008 0.00011 -0.00016 -0.00017 -0.00013 -0.00040 0.00001 0.00001 -0.00017 -0.00017 -0.00005 -0.00005 0.00012 0.00011 0.00007 0.00018 0.00007 0.00019 -0.00007 -0.00006 -0.00017 -0.00016 -0.00045 0.00021 0.00036 0.00018 0.00019 0.00044 -0.00001 0.00043 -0.00007 -0.00003 0.00012 -0.00011 -0.00038 -0.00002 -0.00005 -0.00001 -0.00002 -0.00010 -0.00004 0.00007 -0.00002 -0.00018 -0.00005 -0.00003 -0.00008 -0.00010 0.00001 -0.00010 -0.00010 0.00000 0.00004 -0.00034 -0.00049 -0.00026 -0.00006 0.00002 0.00029 0.00006 -0.00052 0.00018 -0.00018 0.00018 0.00000 0.00003 -0.00034 0.00008 0.00014 0.00009 -0.00001 0.00001 -0.00024 -0.00001 0.00016 0.00015 -0.00009 -0.00006 -0.00022 0.00028 0.00001 0.00006 -0.00007 0.00018 -0.00024 0.00006 -0.00010 0.00004 0.00006 -0.00007 -0.00019 0.00025 -0.00024 -0.00017 -0.00003 0.00042 -0.00001 0.00001 -0.00032 -0.00018 -0.00013 0.00043 0.00013 0.00005 0.00109 0.00114 0.00157 -0.00074 -0.00073 -0.00058 -0.00095 -0.00097 -0.00090 0.00054 0.00049 0.00072 -0.00205 -0.00220 0.00083 0.00058 0.00067 0.00020 0.00009 0.00056 0.00036 0.00047 0.00245 0.00309 0.00243 0.00307 0.00194 0.00258 0.00052 0.00064 -0.00012 0.00001 -0.00057 -0.00059 0.00005 0.00004 0.00012 -0.00007 0.00004 -0.00019 -0.00039 -0.00027 -0.00005 -0.00024 -0.00012 -0.00012 0.00004 -0.00024 -0.00009 0.00009 -0.00005 0.00011 -0.00003 0.00015 0.00026 0.00000 0.00010 -0.00007 0.00006 -0.00017 -0.00004 3.65475 3.58333 3.60030 3.56483 2.67662 2.80069 2.66982 2.80253 2.85202 2.07999 2.67783 2.67796 2.89434 2.08097 2.08590 2.08298 2.08604 2.65606 2.06779 2.66882 2.07142 2.69998 2.66417 2.06823 2.08859 2.09077 2.07991 2.08706 2.09070 2.07974 1.69573 1.64193 1.99292 2.00617 1.88384 1.97294 1.84500 1.93738 1.88420 1.93591 2.11678 2.08841 2.07797 1.89596 1.89912 1.85664 1.94188 1.94557 1.92197 1.87632 1.90761 1.85906 1.94774 1.95407 1.91603 2.10674 2.10316 2.07305 2.10326 2.09115 2.08866 2.06655 2.12192 2.09425 2.13504 2.06437 2.08268 2.10018 2.11940 2.06354 1.93743 1.92000 1.84048 1.91671 1.92948 1.91858 1.93800 1.91753 1.83827 1.91724 1.93284 1.91868 0.10388 2.25353 -1.90883 0.46125 -1.65536 2.55763 -0.50156 -2.67272 1.48522 0.85143 -1.26548 2.94874 2.01613 -1.15819 1.01699 -1.10810 3.10709 -1.08653 2.10558 0.99396 -1.13051 3.08706 -1.01119 2.12164 1.10853 -2.04182 -3.07991 0.05292 -3.13939 0.02596 0.01091 -3.10692 3.11816 -0.00702 -0.03200 3.12600 -0.87550 1.21607 -2.91149 1.21465 -2.97697 -0.82133 -2.91571 -0.82414 1.33149 3.14119 0.03178 -0.02376 -3.13317 0.01004 -3.11987 3.13524 0.00534 0.03075 3.12132 3.13911 -0.05351 3.12532 -0.02760 0.03269 -3.12023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000022 0.008014 0.002098 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.502828e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 13 14 14 14 15 15 15 5 7 5 8 11 14 12 15 6 16 9 10 8 17 18 19 20 11 21 13 22 12 13 23 24 25 26 27 28 29 1.9343 1.8961 1.905 1.8863 1.4163 1.4818 1.4128 1.4828 1.5093 1.1007 1.417 1.4172 1.5318 1.1012 1.1038 1.1023 1.1039 1.4056 1.0942 1.4122 1.0962 1.4289 1.4098 1.0945 1.1053 1.1064 1.1006 1.1045 1.1064 1.1006 -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 = 0.0|-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 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 5 5 11 12 1 1 1 2 2 6 5 5 9 1 1 1 8 8 17 2 2 2 7 7 19 6 6 11 6 6 13 3 3 9 4 4 11 10 10 12 3 3 3 24 24 25 4 4 4 27 27 28 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 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 14 14 14 15 15 15 15 15 15 7 8 14 15 2 6 16 6 16 16 9 10 10 8 17 18 17 18 18 7 19 20 19 20 20 11 21 21 13 22 22 9 12 12 11 13 13 12 23 23 24 25 26 25 26 26 27 28 29 28 29 29 97.1557 94.0952 114.2139 114.96 107.9396 113.0402 105.6942 111.0001 107.9862 110.9089 121.2927 119.6467 119.0584 108.6286 108.831 106.3729 111.2533 111.4678 110.1218 107.5048 109.3115 106.5169 111.5883 111.9515 109.7852 120.7109 120.5147 118.7608 120.5073 119.8103 119.6758 118.3942 121.5912 119.9883 122.3346 118.2773 119.3254 120.3351 121.4436 118.2179 111.0205 110.0176 105.4538 109.7953 110.5513 109.926 111.0574 109.8766 105.3326 109.8255 110.7361 109.9297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 5 5 5 8 8 8 5 5 5 14 14 11 11 11 15 15 12 12 12 1 1 2 2 16 16 5 5 10 10 5 5 9 9 1 1 1 17 17 17 18 18 18 6 6 21 21 6 6 22 22 3 3 9 9 4 4 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 7 7 7 5 5 5 8 8 8 11 11 14 14 14 12 12 15 15 15 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 2 6 16 8 17 18 1 6 16 7 19 20 9 12 24 25 26 11 13 27 28 29 9 10 9 10 9 10 11 21 11 21 13 22 13 22 2 19 20 2 19 20 2 19 20 3 12 3 12 12 23 12 23 4 13 4 13 10 23 10 5.8894 129.0529 -109.458 26.47 -94.8036 146.5742 -28.683 -153.0799 85.1482 48.7524 -72.5343 168.9092 115.6331 -66.2331 58.222 -63.5224 177.9851 -62.2648 120.6358 56.9174 -64.7942 176.8489 -58.0772 121.3841 63.3749 -117.1638 -176.577 2.8843 -179.9034 1.4508 0.6322 -178.0136 178.6903 -0.3687 -1.8363 179.1047 -50.1694 69.6798 -166.8182 69.6053 -170.5455 -47.0434 -167.0553 -47.2061 76.2959 179.9834 1.8186 -1.3475 -179.5122 0.5697 -178.7524 179.6299 0.3078 1.7535 178.8235 179.8581 -3.0719 179.0717 -1.5847 1.8827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.24649999999986 AuxInfo=1/0/N:15,14,10,13,7,8,9,6,12,11,5,4,3,1,2/E:(5,6)(14,15)/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:29SSOOCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s1;s2s7;s6;s6;s3s9;s4s11;s10s12;s3;s4;s5;s7;s7;s8;s8;s9;s10;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.991063 0.000000 5.442171 5.434550 0.000000 6.585886 6.581018 2.778969 0.000000 1.825406 1.824025 4.899099 5.664071 0.000000 2.781811 2.778070 3.655328 4.151979 1.512097 0.000000 1.811888 2.687665 5.846794 7.541704 2.722390 3.784786 0.000000 2.694082 1.810314 6.408392 7.922410 2.713290 3.982891 1.514942 0.000000 3.301431 3.294485 2.381304 3.663921 2.518064 1.394836 3.913079 4.337668 0.000000 3.826808 3.825081 4.151818 3.655394 2.518375 1.394977 5.071051 5.172423 2.416051 0.000000 4.578966 4.572072 1.362058 2.394166 3.801475 2.416059 5.262246 5.714773 1.395012 2.789800 0.000000 5.279308 5.274089 2.394198 1.362312 4.301803 2.789705 6.251433 6.599036 2.416090 2.415826 1.394963 0.000000 4.970806 4.967784 3.663840 2.381570 3.801370 2.415908 6.171811 6.371309 2.789804 1.394604 2.416136 1.394918 0.000000 5.730720 6.352143 1.426414 3.404054 5.608705 4.455928 6.205212 7.047557 3.218411 4.964978 2.378184 3.233009 4.466575 0.000000 7.581460 7.057627 3.403805 1.426209 6.439410 4.965988 8.363680 8.552517 4.466998 4.457021 3.232704 2.378175 3.219368 4.274579 0.000000 2.371706 2.374109 5.766393 6.112777 1.095352 2.140903 3.456936 3.234927 3.411851 2.578470 4.556738 4.777766 3.970996 6.488863 6.870913 0.000000 2.406193 2.980009 5.149524 7.153257 3.125792 3.811126 1.095629 2.170883 3.540748 5.186426 4.787867 5.941105 6.105996 5.459993 7.935508 4.064635 0.000000 2.411650 3.674836 6.745626 8.500616 3.679778 4.787685 1.094107 2.162414 4.913856 6.029398 6.229154 7.227167 7.141846 6.952017 9.380150 4.273104 1.767773 0.000000 2.985980 2.404970 7.328510 8.624608 3.087258 4.534317 2.171079 1.095550 5.133789 5.562239 6.521586 7.273728 6.863622 7.954275 9.284099 3.254500 3.082451 2.464813 0.000000 3.680341 2.411693 6.805369 8.541892 3.681040 4.808009 2.162865 1.094048 4.956284 6.041009 6.276156 7.263964 7.163481 7.469629 9.067676 4.254861 2.464080 2.578803 1.768939 0.000000 3.137869 3.128269 2.601797 4.534792 2.737783 2.166089 3.280727 3.831588 1.087150 3.408263 2.143830 3.394112 3.876822 3.274375 5.271084 3.792092 2.679573 4.246094 4.760645 4.299665 0.000000 4.063106 4.064016 5.238421 4.524043 2.734730 2.163823 5.414739 5.369795 3.406547 1.086665 3.876376 3.394668 2.145043 6.021731 5.258061 2.332190 5.728334 6.308908 5.551240 6.306346 4.316568 0.000000 5.852891 5.851349 4.548648 2.626658 4.667336 3.397988 7.150754 7.296433 3.876370 2.150160 3.403390 2.158641 1.086584 5.285713 3.299519 4.641065 7.148897 8.101147 7.703156 8.117836 4.963405 2.460522 0.000000 6.136076 6.969864 2.081363 2.973460 6.002292 4.740944 6.870170 7.737243 3.703213 4.974020 2.685946 3.078890 4.271232 1.094544 4.016616 6.763602 6.233151 7.606991 8.570123 8.262958 4.005289 5.979085 4.925679 0.000000 5.004964 5.994705 2.079857 4.177298 5.192915 4.257541 5.435919 6.439481 3.063587 4.971450 2.689287 3.717712 4.750043 1.094585 5.172392 6.115126 4.686757 6.084284 7.326930 6.877589 2.894953 5.980457 5.651252 1.794265 0.000000 6.625016 7.098315 2.051114 4.096530 6.535251 5.429898 6.897985 7.734669 4.119725 5.982990 3.282009 4.133433 5.440398 1.093312 4.728320 7.462253 6.044790 7.602129 8.699072 8.035784 4.014461 7.053711 6.227515 1.777357 1.777495 0.000000 7.531451 6.754817 2.973237 2.081247 6.384109 4.974804 8.083086 8.225114 4.271396 4.741721 3.078218 2.685549 3.703719 4.016890 1.094522 6.939757 7.556921 9.109821 9.036814 8.622672 4.908400 5.629227 4.026914 4.024817 4.939180 4.316628 0.000000 7.710061 6.958227 4.177728 2.079772 6.381936 4.973783 8.544302 8.573418 4.751616 4.259932 3.718226 2.689765 3.065465 5.172878 1.094613 6.664797 8.229611 9.590551 9.220121 9.119734 5.642069 4.892731 2.917538 4.939317 5.980768 5.712310 1.794260 0.000000 8.538646 8.138180 4.095707 2.050961 7.475154 5.983767 9.351975 9.603637 5.440454 5.430961 4.132856 3.282094 4.120819 4.727676 1.093342 7.899352 8.887569 10.346571 10.345744 10.113465 6.210610 6.197995 4.042007 4.315645 5.711307 5.033562 1.777320 1.777451 0.000000 0.9593953 0.2601535 0.2401145 -9.95313 -9.95262 -9.93565 -9.93530 -9.93301 -9.93267 -9.91532 -9.90359 -9.90206 -9.90050 -7.68476 -7.68295 -5.70823 -5.70642 -5.70304 -5.70128 -5.69293 -5.69108 -0.98538 -0.96532 -0.81223 -0.78332 -0.71832 -0.69047 -0.68723 -0.67235 -0.63700 -0.61745 -0.56492 -0.54618 -0.54408 -0.51568 -0.47895 -0.45903 -0.44863 -0.43928 -0.42193 -0.41891 -0.40661 -0.39785 -0.39453 -0.38830 -0.38711 -0.36927 -0.36233 -0.35571 -0.34237 -0.32546 -0.32213 -0.30496 -0.29440 -0.28453 -0.26948 -0.22748 -0.22379 -0.21109 -0.20811 -0.19335 -0.18906 -0.04435 -0.03187 -0.01444 0.04313 0.04712 0.05192 0.06053 0.08519 0.09025 0.10454 0.11017 0.11637 0.12060 0.12784 0.13512 0.14290 0.15450 0.15727 0.16644 0.17055 0.17763 0.17828 0.18484 0.18747 0.19290 0.20648 0.21747 0.22963 0.23502 0.24000 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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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74103 1.22737 0.97736 1.00836 1.07407 0.83791 1.80303 1.79806 1.79591 0.21023 0.21098 0.21166 0.75898 0.69586 0.66407 0.68014 0.51426 0.49181 0.74103 1.22737 0.97741 1.00838 1.07421 0.84410 1.79518 1.80742 1.79426 0.21132 0.20953 0.21195 0.66033 0.81530 0.64249 0.44757 0.78352 0.44076 1.13214 0.85962 0.92889 0.88715 1.32845 1.02774 1.13684 0.43440 0.18076 0.36073 1.13214 0.85962 0.92895 0.88637 1.01532 1.36201 1.11559 0.18801 0.46549 0.31634 1.17430 0.81394 0.68897 1.04207 0.89883 0.93382 0.81406 0.16233 0.42789 0.16185 1.17435 0.81394 0.75563 0.32574 0.88436 0.92104 0.80439 -0.26549 -0.32661 0.16917 1.17426 0.81420 0.72174 0.73933 0.92203 0.90532 0.85809 0.27651 0.14220 0.11613 1.17425 0.81421 0.72086 0.74476 0.88277 0.90035 0.90516 0.13980 0.22384 0.17181 1.17431 0.81389 0.75079 0.54274 0.92452 0.93190 0.78928 0.10743 0.18380 0.22445 1.17434 0.81403 0.75071 0.55317 0.92652 0.92528 0.78800 0.14793 0.17972 0.23890 1.17433 0.81384 0.76933 0.28740 0.93893 0.81670 0.82728 -0.03259 -0.00599 0.18504 1.17434 0.81387 0.76924 0.30384 0.78204 0.95158 0.84718 -0.02579 0.01896 0.18553 1.17433 0.81400 0.75146 0.52802 0.93505 0.91690 0.79004 0.06335 0.12552 0.23676 1.17431 0.81432 0.74852 0.67174 0.97030 0.85868 0.83035 0.18869 0.14036 0.13397 1.17431 0.81432 0.74858 0.67125 0.91799 0.96283 0.77832 0.17649 0.18426 0.10346 0.51597 0.11556 0.51265 0.21063 0.51075 0.21574 0.51207 0.20543 0.51076 0.21634 0.51449 0.21953 0.52001 0.23803 0.51618 0.23190 0.51712 0.24737 0.51914 0.26504 0.51756 0.25160 0.51706 0.24699 0.51921 0.26684 0.51756 0.25125 -0.9602 -0.6817 0.2839 1.2114 -88.4269 -93.3868 -110.2760 6.5326 0.7147 0.5878 8.9363 3.9765 -12.9128 6.5326 0.7147 0.5878 93.7213 -8.7081 2.1868 51.9714 -21.2693 34.0270 57.4067 -3.0428 -16.0736 14.9628 -4244.1085 -935.8922 -608.3664 158.4635 24.6897 -1.8714 -39.2525 -19.9833 -35.1852 -898.1283 -903.6753 -277.8597 2.0554 -6.9339 24.2486 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 0 228.24649999999986 AuxInfo=1/0/N:15,14,10,13,7,8,9,6,12,11,5,4,3,1,2/E:(5,6)(14,15)/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:29SSOOCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s1;s2s7;s6;s6;s3s9;s4s11;s10s12;s3;s4;s5;s7;s7;s8;s8;s9;s10;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.104884 0.000000 5.519997 5.513751 0.000000 6.787924 6.690333 2.926717 0.000000 1.934252 1.905008 4.973995 5.764698 0.000000 2.881713 2.822703 3.731962 4.255956 1.509259 0.000000 1.896107 2.764591 6.311279 8.024312 2.872326 4.047803 0.000000 2.792360 1.886329 6.768209 8.225180 2.774984 4.112476 1.531821 0.000000 3.371759 3.357363 2.423818 3.761482 2.550944 1.416982 4.301584 4.611401 0.000000 3.971573 3.879336 4.239219 3.723445 2.530267 1.417176 5.316835 5.252601 2.442726 0.000000 4.667149 4.632465 1.416307 2.489406 3.841852 2.453123 5.680740 6.000843 1.405577 2.823339 0.000000 5.431205 5.334402 2.483510 1.412813 4.352756 2.843750 6.657807 6.833946 2.454577 2.448117 1.428860 0.000000 5.130600 5.021116 3.757465 2.423002 3.832787 2.456588 6.492541 6.509924 2.822686 1.412242 2.450012 1.409846 0.000000 6.160415 6.736678 1.481829 3.136943 5.928153 4.678890 7.145945 7.820596 3.471391 5.038369 2.433784 3.109536 4.396610 0.000000 7.688636 7.114169 3.085533 1.482808 6.551675 5.082796 8.676004 8.764379 4.402688 4.716890 3.099952 2.441889 3.517762 3.504852 0.000000 2.470766 2.477005 5.861686 6.223490 1.100699 2.162206 3.475981 3.156803 3.459537 2.611638 4.614768 4.846144 4.022042 6.764270 7.097513 0.000000 2.481092 3.040514 5.823628 7.873268 3.364097 4.238400 1.101212 2.186798 4.125097 5.616289 5.424494 6.571084 6.638297 6.658006 8.400585 4.188558 0.000000 2.448194 3.762921 7.265965 8.982953 3.767144 5.001376 1.103836 2.191479 5.300240 6.203907 6.661051 7.621533 7.411382 7.990279 9.697892 4.188477 1.807613 0.000000 3.076851 2.479609 7.559343 8.736204 3.033716 4.510241 2.191796 1.102270 5.269668 5.453357 6.654659 7.327600 6.804585 8.575589 9.372024 3.022538 3.104614 2.481365 0.000000 3.789766 2.441478 7.292764 8.935964 3.759707 4.983233 2.197567 1.103895 5.315737 6.156067 6.663476 7.577840 7.352951 8.410382 9.333735 4.183555 2.482384 2.668421 1.804809 0.000000 3.148250 3.212081 2.621430 4.642178 2.778418 2.186277 3.705463 4.188792 1.094247 3.440633 2.157105 3.439281 3.916708 3.653256 5.128413 3.840735 3.301081 4.699929 5.008244 4.769455 0.000000 4.210260 4.111661 5.335307 4.596209 2.732569 2.180479 5.570264 5.353402 3.437867 1.096160 3.919466 3.437771 2.174590 6.100055 5.609107 2.346944 6.056530 6.364747 5.331741 6.302991 4.351332 0.000000 6.047044 5.918377 4.633992 2.611858 4.720339 3.456373 7.468715 7.419186 3.916930 2.192017 3.433105 2.155165 1.094479 5.126651 3.709213 4.719352 7.678851 8.356820 7.617124 8.279360 5.010833 2.525960 0.000000 6.721896 7.292425 2.142999 2.456381 6.338668 4.965701 7.882388 8.486738 3.954718 5.013075 2.716042 2.845547 4.114186 1.105278 2.973512 7.051809 7.500069 8.734783 9.160121 9.145140 4.386614 6.023722 4.641513 0.000000 5.574457 6.642184 2.131315 3.802511 5.661813 4.560258 6.650977 7.501474 3.432284 5.033933 2.740911 3.522205 4.604268 1.106442 4.446099 6.493395 6.194139 7.395683 8.222273 8.147475 3.498165 6.042969 5.386962 1.809467 0.000000 6.960892 7.419971 2.067945 3.931522 6.798633 5.611035 7.762242 8.463509 4.309089 6.056360 3.329190 4.066704 5.409854 1.100639 3.955125 7.696258 7.147957 8.593086 9.295550 8.951301 4.302356 7.133721 6.123317 1.813050 1.807120 0.000000 7.468271 6.859111 2.382056 2.143705 6.460809 5.052291 8.289164 8.443967 4.114452 4.996329 2.828054 2.718729 3.993316 2.933229 1.104478 7.152356 7.886972 9.315627 9.157303 8.929662 4.637155 5.988456 4.432990 2.704820 3.967739 3.186983 0.000000 7.867445 6.896229 3.735074 2.130359 6.504606 5.104154 8.763701 8.657788 4.618269 4.640090 3.508566 2.759698 3.515664 4.435681 1.106402 6.966829 8.548664 9.819303 9.218727 9.187855 5.390438 5.425299 3.605546 4.005884 5.338113 4.904700 1.809114 0.000000 8.655452 8.207323 3.891769 2.067113 7.580494 6.091882 9.705819 9.841875 5.412784 5.636641 4.059977 3.331500 4.341751 3.970442 1.100552 8.096067 9.417339 10.709762 10.441852 10.422176 6.124260 6.481096 4.342450 3.239129 4.935695 4.278284 1.814343 1.807057 0.000000 0.9867077 0.2390332 0.2253340 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 39136 LenC2= 7078 LenP2D= 22476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.94D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1372.93857996181 -1373.00457111523 -0.065991153424 -1373.14700865808 -0.142437542845 -1373.15357071940 -0.006562061325 -1373.16485193926 -0.011281219856 -1373.16590208591 -0.001050146657 -1373.16592506241 -0.000022976492 -1373.16593188729 -0.000006824886 -1373.16603994831 -0.000108061020 -1373.16603989986 0.000000048455 -1373.16604011231 -0.000000212454 -1373.16604032675 -0.000000214438 -1373.16604033083 -0.000000004077 -1373.16604033113 -0.000000000300 -1373.16604033118 -0.000000000053 -1373.16604033118 -0.000000000001 -1373.16604033 16 1.369465525585e+03 -5.699930469030e+03 1.726712121990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.77781419e-01 -2.68210584e-01 1.11705438e-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 16 16 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003578234 -0.004635358 -0.043102532 0.012422707 0.006339963 0.041848943 0.013765105 -0.016786427 0.033842721 0.027942332 -0.011875175 -0.026409419 0.018884009 0.024165961 -0.007520188 -0.018726881 0.001198690 0.004924917 -0.009073545 -0.018351734 0.010360493 -0.021312404 -0.006081268 -0.003312819 -0.000436766 -0.005237195 0.000601797 -0.000754032 0.009029795 -0.003466700 -0.019354986 0.002914914 -0.005926901 -0.006323959 0.015975801 0.000505114 0.000240259 0.009385341 -0.001660752 0.004856682 -0.010111424 -0.011431700 0.008240392 0.000998412 0.013800841 0.001647914 0.004440876 -0.004212990 0.001752703 -0.003767691 0.004896620 -0.004433125 -0.000374423 -0.005609852 -0.004479403 0.001470762 -0.004231187 0.000606304 -0.002548254 0.007011592 -0.003201248 -0.003816074 0.001672347 -0.004515497 0.004843488 -0.001497401 0.006118118 0.002431674 -0.001104372 0.004573604 0.002536761 -0.007428528 -0.007325036 -0.002512462 -0.006494879 0.001930621 -0.003200324 0.004590366 -0.002608177 -0.003872137 0.007832051 -0.001499842 0.008761604 0.004881789 0.004642384 -0.001324098 -0.003359372 0.043102532 0.011599641 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1373.19033535434 -1373.19035067457 -0.000015320233 -1373.19035055107 0.000000123502 -1373.19035092149 -0.000000370419 -1373.19035094914 -0.000000027650 -1373.19035095585 -0.000000006712 -1373.19035095620 -0.000000000351 -1373.19035095620 -0.000000000001 -1373.19035095619 0.000000000013 -1373.19035096 9 1.368175823833e+03 -5.641594758319e+03 1.698452033416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 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 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 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74108 1.22730 0.97833 1.00810 1.07698 0.86156 1.79902 1.79942 1.79577 0.21120 0.21123 0.21206 0.70237 0.70615 0.65630 0.62460 0.62276 0.55988 0.74108 1.22729 0.97841 1.00800 1.07859 0.86995 1.79180 1.80985 1.79257 0.21220 0.20948 0.21255 0.61113 0.84175 0.61521 0.41783 0.88417 0.46663 1.13234 0.85941 0.94066 0.91783 1.23687 1.06877 1.11890 0.37922 0.27651 0.37631 1.13233 0.85942 0.94083 0.91504 0.99630 1.35241 1.07664 0.22743 0.47526 0.32180 1.17448 0.81395 0.69554 1.01391 0.88314 0.89181 0.78110 0.13259 0.37507 0.18071 1.17437 0.81401 0.75314 0.36720 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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 S S O O C C C C C C C C C C C H H H H H H H H H H H H H H 0.205899 0.231520 -0.306824 -0.297464 -0.942294 0.655437 -0.621091 -0.631852 -0.447602 -0.458912 0.231174 0.182884 -0.330936 -0.530092 -0.530265 0.333314 0.275783 0.261352 0.272882 0.265958 0.276540 0.236092 0.251697 0.250738 0.226037 0.229623 0.257185 0.223858 0.229355 0.00000 -2.10104949e-01 -2.01217436e-01 1.69443123e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5340 -0.5114 0.4307 0.8557 -82.4960 -97.0260 -109.7326 -0.0360 0.2017 -0.4778 13.9222 -0.6078 -13.3144 -0.0360 0.2017 -0.4778 91.0642 6.9169 2.1352 53.8020 -30.9838 38.3154 59.3070 2.2235 -16.2411 16.8832 -4536.9658 -897.5626 -630.9191 70.0010 43.2620 8.3910 -38.1220 11.1068 -22.6940 -963.3907 -980.0646 -267.1020 -2.3037 4.5614 25.4048 0 -1373.190351 4.973E-9 4.603E-5 10.3507876,-0.4518635,-9.8989241,-0.0267298,0.1499713,-0.3552087 C01 [X(C11H14O2S2)] -0.2101049 -0.2012174 0.1694431 @ 0.000046399 0.000072066 0.000070305 -0.000011772 0.000004539 0.000010638 -0.000019645 0.000037542 0.000129930 -0.000077111 0.000024774 -0.000092828 -0.000040797 -0.000098665 -0.000079848 0.000023901 0.000075739 -0.000040417 -0.000025735 0.000073860 0.000050965 0.000020636 -0.000063845 -0.000074815 0.000036732 -0.000041012 0.000016692 -0.000032304 -0.000027699 0.000021485 -0.000022005 0.000055572 -0.000050972 -0.000005044 -0.000039585 0.000016672 0.000053854 -0.000009688 0.000009667 0.000057411 -0.000054595 -0.000165054 0.000041744 -0.000036559 0.000181429 -0.000001355 0.000005540 0.000016807 0.000000706 -0.000003800 -0.000017358 0.000006680 -0.000005038 0.000006807 0.000001338 0.000012302 0.000006840 -0.000010497 0.000015505 -0.000008003 -0.000008864 0.000014662 -0.000011095 0.000014121 0.000000710 -0.000000243 -0.000017682 0.000005132 0.000004368 -0.000011680 -0.000010288 0.000033325 -0.000003362 0.000005187 0.000032307 -0.000006954 -0.000005470 0.000000686 -0.000005195 0.000001119 -0.000037082 0.000000833 -0.000009269 -0.000027501 -0.000004355 0.000001266 -0.000003706 228.24649999999986 AuxInfo=1/0/N:15,14,10,13,7,8,9,6,12,11,5,4,3,1,2/E:(5,6)(14,15)/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:29SSOOCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s1;s2s7;s6;s6;s3s9;s4s11;s10s12;s3;s4;s5;s7;s7;s8;s8;s9;s10;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000050928 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.24649999999986 0 1 AuxInfo=1/0/N:15,14,10,13,7,8,9,6,12,11,5,4,3,1,2/E:(5,6)(14,15)/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:29SSOOCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s1;s2s7;s6;s6;s3s9;s4s11;s10s12;s3;s4;s5;s7;s7;s8;s8;s9;s10;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14310.inp" -scrdir="/scratch/" chk=000050928-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 000050928 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 32 32 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 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 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 (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| 0.000180 0.000063 0.060812 0.015609 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.856375e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1201.7765177643 194 440 194 64 64 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 29 29 29 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 0 228.24649999999986 AuxInfo=1/0/N:15,14,10,13,7,8,9,6,12,11,5,4,3,1,2/E:(5,6)(14,15)/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:29SSOOCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s1;s2s7;s6;s6;s3s9;s4s11;s10s12;s3;s4;s5;s7;s7;s8;s8;s9;s10;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.104884 0.000000 5.519997 5.513752 0.000000 6.787923 6.690333 2.926717 0.000000 1.934252 1.905008 4.973995 5.764697 0.000000 2.881713 2.822704 3.731963 4.255956 1.509259 0.000000 1.896107 2.764591 6.311279 8.024311 2.872326 4.047803 0.000000 2.792361 1.886329 6.768209 8.225180 2.774984 4.112476 1.531821 0.000000 3.371759 3.357363 2.423819 3.761482 2.550944 1.416982 4.301584 4.611402 0.000000 3.971573 3.879337 4.239220 3.723445 2.530268 1.417176 5.316835 5.252602 2.442726 0.000000 4.667149 4.632465 1.416307 2.489406 3.841852 2.453123 5.680739 6.000843 1.405577 2.823339 0.000000 5.431205 5.334402 2.483510 1.412812 4.352756 2.843750 6.657807 6.833946 2.454577 2.448117 1.428860 0.000000 5.130600 5.021117 3.757466 2.423002 3.832787 2.456588 6.492541 6.509925 2.822686 1.412243 2.450013 1.409846 0.000000 6.160414 6.736677 1.481828 3.136943 5.928152 4.678890 7.145944 7.820595 3.471390 5.038369 2.433784 3.109536 4.396609 0.000000 7.688636 7.114170 3.085533 1.482809 6.551675 5.082796 8.676004 8.764380 4.402688 4.716891 3.099952 2.441889 3.517762 3.504852 0.000000 2.470766 2.477004 5.861687 6.223490 1.100699 2.162206 3.475981 3.156802 3.459537 2.611638 4.614768 4.846144 4.022042 6.764269 7.097513 0.000000 2.481092 3.040514 5.823629 7.873268 3.364097 4.238400 1.101211 2.186797 4.125098 5.616289 5.424494 6.571084 6.638298 6.658006 8.400586 4.188558 0.000000 2.448194 3.762921 7.265965 8.982952 3.767144 5.001376 1.103836 2.191478 5.300240 6.203907 6.661051 7.621532 7.411382 7.990278 9.697892 4.188476 1.807613 0.000000 3.076850 2.479609 7.559343 8.736204 3.033715 4.510240 2.191796 1.102270 5.269667 5.453357 6.654658 7.327599 6.804585 8.575588 9.372024 3.022537 3.104613 2.481364 0.000000 3.789766 2.441478 7.292765 8.935964 3.759707 4.983234 2.197566 1.103894 5.315737 6.156067 6.663475 7.577840 7.352952 8.410381 9.333735 4.183554 2.482383 2.668421 1.804809 0.000000 3.148251 3.212081 2.621430 4.642177 2.778419 2.186278 3.705463 4.188792 1.094248 3.440634 2.157105 3.439281 3.916709 3.653256 5.128413 3.840736 3.301082 4.699929 5.008244 4.769455 0.000000 4.210260 4.111662 5.335307 4.596208 2.732570 2.180479 5.570264 5.353402 3.437867 1.096159 3.919465 3.437770 2.174590 6.100054 5.609107 2.346945 6.056530 6.364747 5.331741 6.302992 4.351332 0.000000 6.047044 5.918378 4.633993 2.611858 4.720340 3.456373 7.468715 7.419186 3.916930 2.192017 3.433105 2.155165 1.094479 5.126650 3.709213 4.719353 7.678851 8.356820 7.617124 8.279361 5.010833 2.525960 0.000000 6.721896 7.292425 2.142999 2.456381 6.338667 4.965701 7.882388 8.486738 3.954718 5.013076 2.716042 2.845547 4.114187 1.105278 2.973512 7.051809 7.500069 8.734783 9.160120 9.145140 4.386614 6.023722 4.641513 0.000000 5.574457 6.642185 2.131315 3.802512 5.661813 4.560258 6.650977 7.501473 3.432284 5.033933 2.740912 3.522205 4.604269 1.106442 4.446099 6.493395 6.194139 7.395683 8.222272 8.147475 3.498164 6.042969 5.386963 1.809467 0.000000 6.960892 7.419972 2.067945 3.931522 6.798633 5.611036 7.762242 8.463509 4.309089 6.056360 3.329190 4.066704 5.409854 1.100639 3.955125 7.696258 7.147957 8.593086 9.295550 8.951302 4.302356 7.133721 6.123317 1.813050 1.807120 0.000000 7.468270 6.859111 2.382056 2.143705 6.460808 5.052291 8.289163 8.443967 4.114452 4.996328 2.828054 2.718729 3.993315 2.933229 1.104478 7.152356 7.886972 9.315626 9.157303 8.929662 4.637154 5.988455 4.432989 2.704820 3.967739 3.186983 0.000000 7.867445 6.896229 3.735074 2.130358 6.504606 5.104154 8.763701 8.657788 4.618269 4.640090 3.508565 2.759697 3.515664 4.435681 1.106402 6.966829 8.548664 9.819303 9.218727 9.187855 5.390438 5.425298 3.605545 4.005884 5.338113 4.904700 1.809114 0.000000 8.655451 8.207323 3.891769 2.067113 7.580494 6.091882 9.705818 9.841875 5.412784 5.636641 4.059977 3.331500 4.341751 3.970442 1.100551 8.096067 9.417340 10.709761 10.441851 10.422176 6.124259 6.481095 4.342449 3.239129 4.935695 4.278284 1.814343 1.807056 0.000000 C11H14O2S2 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 0 228.24649999999986 AuxInfo=1/0/N:15,14,10,13,7,8,9,6,12,11,5,4,3,1,2/E:(5,6)(14,15)/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:29SSOOCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s1;s2s7;s6;s6;s3s9;s4s11;s10s12;s3;s4;s5;s7;s7;s8;s8;s9;s10;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9867075 0.2390332 0.2253340 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= 8001 NPrTT= 39136 LenC2= 7078 LenP2D= 22476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.94D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1372.98114759460 -1373.02800364102 -0.046856046419 -1373.15920362051 -0.131199979491 -1373.17122289155 -0.012019271041 -1373.18843452763 -0.017211636080 -1373.19019322120 -0.001758693569 -1373.19021931499 -0.000026093791 -1373.19023714357 -0.000017828580 -1373.19035074248 -0.000113598906 -1373.19035054551 0.000000196972 -1373.19035105796 -0.000000512450 -1373.19035121223 -0.000000154272 -1373.19035122744 -0.000000015209 -1373.19035122804 -0.000000000607 -1373.19035122812 -0.000000000074 -1373.19035122810 0.000000000017 -1373.19035123 16 1.368175872179e+03 -5.641594683963e+03 1.698451942791e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614106. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.24D-15 1.11D-09 XBig12= 3.87D+02 1.04D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.24D-15 1.11D-09 XBig12= 8.88D+01 1.66D+00. 87 vectors produced by pass 2 Test12= 9.24D-15 1.11D-09 XBig12= 4.07D-01 6.09D-02. 87 vectors produced by pass 3 Test12= 9.24D-15 1.11D-09 XBig12= 2.41D-04 1.73D-03. 63 vectors produced by pass 4 Test12= 9.24D-15 1.11D-09 XBig12= 3.30D-08 1.57D-05. 4 vectors produced by pass 5 Test12= 9.24D-15 1.11D-09 XBig12= 3.54D-12 1.25D-07. 2 vectors produced by pass 6 Test12= 9.24D-15 1.11D-09 XBig12= 8.29D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 417 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.747 10.308 142.773 2.551 6.979 117.886 374.810 27.440 270.456 9.353 27.659 228.246 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1517.500S 2017-05-16T09:50:49.000+02:00 -88.08514 -88.07852 -18.78239 -18.77984 -9.96250 -9.96235 -9.96057 -9.93980 -9.93942 -9.93936 -9.93651 -9.92251 -9.91088 -9.90870 -9.90642 -7.68579 -7.67899 -5.70927 -5.70488 -5.70270 -5.69806 -5.69434 -5.68744 -0.96380 -0.94357 -0.79013 -0.76655 -0.70932 -0.68447 -0.66602 -0.65896 -0.62912 -0.61338 -0.56433 -0.54384 -0.53736 -0.51207 -0.46889 -0.45020 -0.44049 -0.43136 -0.41156 -0.40993 -0.40303 -0.39659 -0.38668 -0.38147 -0.37728 -0.36227 -0.35648 -0.35041 -0.33867 -0.32019 -0.31911 -0.30451 -0.29679 -0.28534 -0.26854 -0.25078 -0.23056 -0.21109 -0.20224 -0.19661 -0.18825 -0.05277 -0.03836 -0.03359 0.01558 0.02688 0.03298 0.04093 0.05643 0.08931 0.09673 0.10446 0.10960 0.11738 0.12852 0.13464 0.14009 0.14625 0.15238 0.15998 0.16568 0.16758 0.17357 0.18071 0.18181 0.18549 0.20046 0.21028 0.22552 0.23055 0.24093 0.25585 0.26125 0.27004 0.27153 0.27862 0.28457 0.29018 0.29679 0.30387 0.31413 0.32108 0.32363 0.33675 0.33988 0.35930 0.36929 0.37470 0.37879 0.39622 0.40542 0.41898 0.42006 0.42699 0.44176 0.44976 0.45743 0.46741 0.48237 0.50912 0.51985 0.53649 0.55518 0.58072 0.59083 0.60876 0.61973 0.63415 0.64604 0.65439 0.67958 0.70430 0.73685 0.75600 0.79902 0.80418 0.81438 0.82513 0.84939 0.86173 0.88533 0.90992 0.91655 0.92731 0.93811 0.96414 0.97612 0.98870 1.02387 1.04088 1.05671 1.07339 1.07552 1.08923 1.10209 1.12241 1.12877 1.14349 1.14976 1.17747 1.18983 1.19800 1.21497 1.28643 1.34893 1.44622 1.72279 1.75112 5.12668 5.14662 5.15769 5.17093 5.22639 5.24073 7.39215 7.41793 22.29895 22.48742 22.51332 22.52422 22.53777 22.57598 22.60535 22.61431 22.65991 22.71040 22.78299 41.55007 41.56500 191.62842 191.65894 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 S S O O C C C C C C C C C C C H H H H H H H H H H H H H H 0.205939 0.231498 -0.306890 -0.297506 -0.942451 0.655574 -0.621053 -0.631821 -0.447793 -0.458821 0.231314 0.182903 -0.330862 -0.530161 -0.530244 0.333323 0.275777 0.261348 0.272881 0.265946 0.276548 0.236069 0.251691 0.250736 0.226060 0.229646 0.257146 0.223856 0.229346 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 S S O O C C C C C C C C C C C 0.205939 0.231498 -0.306890 -0.297506 -0.609128 0.655574 -0.083927 -0.092993 -0.171245 -0.222752 0.231314 0.182903 -0.079172 0.176281 0.180104 0.00000 2.07163933e-01 1.85097115e-01 1.90161202e-01 2.29747198e+02 1.03077792e+01 1.42773272e+02 2.55065292e+00 6.97899358e+00 1.17886199e+02 -10.3691 -3.0653 -0.0026 -0.0018 -0.0003 6.7751 27.9998 38.2047 51.4508 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 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 25.8243 38.1027 51.4021 85.3929 104.6680 119.8947 124.9183 157.0095 173.2150 184.3829 232.6941 240.4782 244.7227 282.4310 345.5934 376.4280 410.3689 427.0752 438.6634 481.8513 523.5317 560.6836 604.9472 623.7807 639.3314 664.4462 706.8677 717.2058 745.2339 751.3824 838.1272 855.3908 890.8258 902.3957 945.1336 950.7997 952.7323 983.5432 1003.9868 1090.5234 1103.0901 1112.2499 1115.2518 1135.3633 1141.8049 1152.5304 1156.3981 1162.9323 1191.5436 1218.0049 1243.9432 1261.3190 1276.1575 1291.2124 1372.1409 1404.3717 1422.0756 1429.6916 1441.0842 1443.3093 1457.0751 1460.2506 1477.3794 1481.8047 1488.2227 1571.0706 1610.9968 2971.4697 2974.0231 3022.6239 3030.7964 3064.9222 3067.2795 3071.1372 3094.8861 3113.0150 3120.5918 3122.5716 3131.2215 3161.9112 3165.3653 5.8640 3.6062 4.5132 4.3166 3.0189 4.7394 3.9198 1.1781 1.2097 2.5916 2.6023 4.1924 4.6770 5.5816 4.4456 14.8023 4.9058 5.8237 3.5705 3.7292 6.2207 5.4143 5.8626 6.2069 3.7426 5.4302 4.2380 5.6336 5.1974 3.4097 1.5121 1.5845 4.6220 1.7418 3.9039 1.5277 1.6560 3.6568 2.3561 2.8025 1.0492 1.2448 1.2453 1.5965 1.3702 1.3156 1.4529 1.1036 1.8076 1.2235 2.7462 1.2449 2.2081 1.1945 5.8573 2.2436 1.1791 1.0841 1.1069 1.3877 1.0613 1.0735 1.1313 2.3903 1.0559 7.2358 6.7641 1.0306 1.0309 1.0551 1.0588 1.0872 1.1043 1.1041 1.1077 1.1085 1.1025 1.1030 1.0891 1.0926 1.0947 0.0023 0.0031 0.0070 0.0185 0.0195 0.0401 0.0360 0.0171 0.0214 0.0519 0.0830 0.1428 0.1650 0.2623 0.3128 1.2358 0.4868 0.6258 0.4048 0.5101 1.0046 1.0028 1.2641 1.4229 0.9013 1.4125 1.2476 1.7074 1.7007 1.1342 0.6258 0.6831 2.1610 0.8357 2.0546 0.8137 0.8856 2.0842 1.3993 1.9636 0.7522 0.9073 0.9125 1.2125 1.0525 1.0296 1.1448 0.8793 1.5121 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