Gaussian 09 GINC-KIMIK2022 CBGUSER 000257522 EM64L-G09RevD.01 23-Feb-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 222.2204999999999 0 1 AuxInfo=1/0/N:13,7,8,9,10,12,14,11,6,4,5,3,2,1/E:(2,3)(4,5)/CRV:7.3,8.3,11.1,13.1/rA:27SS1OOO1NCCCCC3CCC3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s3s8;s1s2s6;s1;s12;s4s5s12;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15009.inp" -scrdir="/scratch/" chk=000257522.chk nprocshared=4 mem=7GB #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 000257522 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 32 32 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13 11 12 11 9 10 14 27 14 7 8 11 9 15 16 10 17 18 19 20 21 22 13 14 23 24 25 26 1.7755 1.8259 1.6683 1.4429 1.4394 1.3781 0.9938 1.2067 1.4937 1.4903 1.3384 1.537 1.1176 1.1143 1.5404 1.117 1.1108 1.1056 1.1054 1.1052 1.1056 1.5142 1.5172 1.1233 1.1015 1.099 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 9 14 7 7 8 6 6 6 9 9 15 6 6 6 10 10 17 3 3 3 7 7 19 3 3 3 8 8 21 1 1 2 1 1 1 13 13 14 12 12 12 24 24 25 4 4 5 1 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 12 10 27 8 11 11 9 15 16 15 16 16 10 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 2 6 6 13 14 23 14 23 23 24 25 26 25 26 26 5 12 12 101.4393 112.8975 112.2635 112.2315 122.0059 124.8429 109.0636 111.6123 108.0958 110.5449 110.8233 106.6641 108.9189 107.9412 113.0258 110.0254 110.6371 106.2132 110.3765 102.3718 109.4126 112.0779 112.0815 110.0823 110.028 109.5789 102.5347 112.0565 112.0573 110.1645 117.2071 117.7405 125.034 106.0999 107.8147 110.1926 111.1908 111.3401 110.0715 112.7331 112.2562 110.5344 107.6667 106.6815 106.622 120.9479 108.99 129.4238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 12 12 11 11 11 10 10 10 9 9 9 27 27 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 6 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 1 1 1 14 14 14 23 23 23 1 1 13 13 23 23 1 1 1 1 1 3 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 11 11 12 12 12 9 9 9 10 10 10 14 14 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 2 6 13 14 23 7 19 20 8 21 22 5 12 9 15 16 9 15 16 10 17 18 10 17 18 1 2 1 2 3 19 20 3 19 20 3 19 20 3 21 22 3 21 22 3 21 22 24 25 26 24 25 26 24 25 26 4 5 4 5 4 5 3.3527 -175.1699 -170.9202 -51.7155 68.4349 -59.2915 -178.7611 64.4939 59.6741 -63.9588 179.0482 9.2109 -179.1246 -55.788 -178.2194 64.7831 113.7297 -8.7017 -125.6993 56.2611 -63.1762 179.6623 -112.9041 127.6586 10.4971 -174.5791 7.0256 -6.42 175.1847 55.4744 168.8836 -66.7545 178.5453 -68.0454 56.3165 -63.4088 50.0004 174.3623 -56.502 65.6749 -169.8892 61.6303 -176.1928 -51.757 178.6838 -59.1393 65.2965 61.2273 -60.5752 -179.4791 -55.7362 -177.5387 63.5574 -178.8731 59.3243 -59.5796 147.1572 -42.1049 -96.931 73.807 26.9305 -162.3316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 162 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 27 27 27 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= 7021 NPrTT= 34261 LenC2= 6361 LenP2D= 20218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.94D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00507 0.00566 0.00567 0.00663 0.01013 0.01585 0.01662 0.01976 0.02472 0.03193 0.04139 0.04193 0.04880 0.04989 0.05053 0.05463 0.05575 0.05652 0.05725 0.05914 0.06000 0.06243 0.06346 0.08049 0.08814 0.08926 0.08966 0.09039 0.10851 0.11616 0.11712 0.13263 0.15390 0.15942 0.16003 0.16074 0.16542 0.16747 0.17060 0.20811 0.21975 0.23707 0.24183 0.24831 0.24972 0.25539 0.26767 0.27376 0.28629 0.30609 0.30873 0.31412 0.31648 0.31861 0.32114 0.32281 0.32407 0.32883 0.33066 0.33072 0.33103 0.33285 0.33471 0.33543 0.33804 0.37646 0.38300 0.38535 0.43945 0.47122 0.48848 0.52351 0.61609 1.02304 RFO step: Lambda=-2.65129072D-06. 1 2 3 0.00387203 0.00000682 0.00000000 0.00000432 0.00000233 0.00000233 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.52139 3.55336 3.23304 2.78601 2.77526 2.65227 1.88063 2.35315 2.81017 2.80931 2.59380 2.90997 2.08337 2.09328 2.92009 2.09298 2.08131 2.08220 2.09828 2.09903 2.08292 2.92226 2.89283 2.08288 2.08603 2.08440 2.08545 1.76380 1.91668 1.90509 1.95796 2.12614 2.19904 1.91675 1.89153 1.88991 1.94171 1.91748 1.90553 1.91400 1.89314 1.93257 1.91604 1.91401 1.89384 1.93998 1.84232 1.91895 1.93073 1.91782 1.91275 1.94276 1.92396 1.84486 1.91192 1.92700 1.91240 2.12897 1.97251 2.18163 1.88372 1.94595 1.86762 1.93883 1.94375 1.88328 1.94944 1.92458 1.90220 1.89733 1.89413 1.89518 2.13815 1.89596 2.24717 -0.08207 3.07241 2.88582 -1.26344 0.79207 -1.02846 -3.12256 1.09903 1.02710 -1.09821 3.11977 0.04883 3.12947 -0.96536 -3.08975 1.12843 2.16675 0.04237 -2.02264 0.96092 -1.13145 3.07544 -2.17072 2.02009 -0.05620 3.09723 -0.03102 -0.05521 3.09973 0.99196 3.03275 -1.13618 3.08607 -1.15633 0.95793 -1.08497 0.95581 3.07007 -0.98915 1.14313 -3.03246 1.08918 -3.06172 -0.95413 -3.11481 -0.98253 1.12506 1.07146 -1.04027 -3.11903 -1.06683 3.10462 1.02586 3.11654 1.00481 -1.07395 2.84114 -0.36637 -1.34018 1.73549 0.79509 -2.41243 0.00027 0.00027 -0.00004 0.00008 0.00013 -0.00015 0.00006 0.00045 -0.00011 0.00022 0.00021 0.00005 -0.00005 -0.00005 0.00001 -0.00004 -0.00012 0.00000 0.00002 0.00002 0.00000 0.00012 -0.00014 -0.00002 0.00000 -0.00001 -0.00004 0.00004 0.00000 -0.00010 -0.00008 -0.00037 0.00044 0.00009 -0.00008 -0.00002 -0.00002 -0.00002 0.00005 0.00004 0.00002 0.00004 -0.00005 -0.00007 0.00001 -0.00003 0.00001 0.00004 0.00001 -0.00003 0.00000 -0.00003 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00011 0.00040 -0.00051 0.00013 0.00008 -0.00013 -0.00019 -0.00002 0.00013 -0.00006 -0.00010 -0.00005 0.00008 0.00006 0.00008 -0.00001 0.00009 -0.00008 -0.00004 -0.00007 -0.00004 -0.00014 -0.00002 0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00004 0.00001 0.00003 -0.00003 0.00003 -0.00001 0.00002 -0.00002 0.00004 0.00005 0.00003 -0.00001 -0.00001 -0.00003 0.00003 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00004 -0.00003 -0.00004 0.00005 0.00006 0.00005 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 0.00004 0.00005 -0.00002 -0.00001 0.00010 0.00014 0.00008 0.00007 0.00011 0.00009 0.00001 0.00006 -0.00017 -0.00004 0.00007 0.00004 0.00003 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00024 0.00007 -0.00008 0.00000 0.00000 0.00005 0.00037 -0.00012 -0.00014 0.00017 -0.00049 0.00028 -0.00006 -0.00022 0.00004 0.00007 0.00008 0.00009 -0.00004 -0.00018 0.00002 0.00000 0.00009 0.00011 0.00013 0.00006 -0.00004 -0.00005 -0.00008 -0.00002 0.00012 -0.00001 0.00003 -0.00007 -0.00002 -0.00006 0.00050 0.00012 -0.00061 -0.00025 0.00014 0.00003 -0.00008 0.00030 -0.00012 -0.00021 -0.00004 0.00019 0.00006 0.00002 -0.00002 -0.00005 0.00016 -0.00022 -0.00010 -0.00074 0.00181 0.00164 0.00158 0.00009 0.00004 0.00005 -0.00013 -0.00012 -0.00006 0.00023 -0.00127 0.00007 0.00016 0.00016 -0.00056 -0.00047 -0.00047 -0.00008 0.00005 0.00002 0.00059 0.00073 0.00070 0.00090 0.00023 0.00017 -0.00050 -0.00004 0.00009 -0.00002 -0.00031 -0.00018 -0.00029 -0.00010 0.00003 -0.00008 0.00012 0.00014 0.00001 -0.00013 -0.00010 -0.00024 0.00006 0.00008 -0.00005 0.00021 0.00030 0.00023 0.00025 0.00034 0.00027 0.00026 0.00035 0.00028 -0.00094 -0.00254 -0.00121 -0.00282 -0.00097 -0.00258 0.00026 0.00066 0.00006 0.00019 0.00024 -0.00012 0.00015 0.00024 -0.00006 0.00038 0.00049 0.00001 -0.00012 -0.00008 -0.00002 -0.00005 -0.00021 0.00000 0.00006 0.00006 0.00001 0.00033 -0.00054 0.00010 0.00001 -0.00004 -0.00014 -0.00027 -0.00032 -0.00046 -0.00033 -0.00035 0.00070 0.00023 -0.00024 -0.00004 -0.00033 0.00007 0.00031 0.00026 0.00038 0.00033 -0.00024 -0.00082 0.00010 -0.00005 0.00022 0.00002 -0.00001 -0.00015 -0.00003 0.00006 -0.00002 0.00024 -0.00014 -0.00004 -0.00008 -0.00007 0.00077 -0.00071 0.00061 0.00027 -0.00102 -0.00027 -0.00029 0.00066 -0.00031 -0.00062 -0.00018 0.00037 0.00027 0.00052 -0.00008 0.00025 -0.00007 -0.00038 -0.00029 -0.00658 -0.00634 -0.00601 -0.00026 -0.00036 -0.00046 0.00007 0.00023 0.00020 -0.00173 -0.00024 0.00012 0.00053 0.00031 0.00210 0.00251 0.00230 -0.00033 -0.00042 -0.00097 -0.00241 -0.00250 -0.00304 -0.00121 -0.00112 0.00105 0.00114 0.00047 0.00072 0.00058 0.00012 0.00036 0.00022 0.00034 0.00059 0.00044 0.00001 -0.00008 -0.00030 0.00048 0.00040 0.00018 -0.00004 -0.00013 -0.00035 0.00093 0.00109 0.00094 0.00035 0.00052 0.00037 -0.00011 0.00006 -0.00009 0.00173 0.00334 0.00250 0.00411 0.00242 0.00402 0.00036 0.00081 0.00014 0.00026 0.00035 -0.00004 0.00016 0.00030 -0.00023 0.00034 0.00056 0.00005 -0.00009 -0.00008 -0.00002 -0.00008 -0.00022 -0.00001 0.00006 0.00007 -0.00002 0.00057 -0.00047 0.00002 0.00001 -0.00004 -0.00009 0.00010 -0.00045 -0.00060 -0.00016 -0.00083 0.00099 0.00016 -0.00045 0.00000 -0.00026 0.00016 0.00039 0.00022 0.00019 0.00035 -0.00024 -0.00072 0.00021 0.00009 0.00029 -0.00002 -0.00006 -0.00023 -0.00006 0.00018 -0.00003 0.00027 -0.00021 -0.00006 -0.00014 0.00043 0.00089 -0.00132 0.00036 0.00041 -0.00100 -0.00035 0.00001 0.00054 -0.00052 -0.00066 0.00001 0.00043 0.00029 0.00050 -0.00013 0.00041 -0.00029 -0.00048 -0.00103 -0.00477 -0.00470 -0.00443 -0.00017 -0.00033 -0.00041 -0.00006 0.00011 0.00014 -0.00150 -0.00152 0.00019 0.00069 0.00047 0.00153 0.00203 0.00182 -0.00042 -0.00037 -0.00094 -0.00182 -0.00177 -0.00235 -0.00031 -0.00089 0.00123 0.00064 0.00043 0.00081 0.00055 -0.00019 0.00019 -0.00007 0.00024 0.00062 0.00036 0.00013 0.00007 -0.00028 0.00036 0.00029 -0.00006 0.00002 -0.00005 -0.00039 0.00114 0.00139 0.00117 0.00061 0.00086 0.00065 0.00015 0.00040 0.00019 0.00080 0.00079 0.00130 0.00129 0.00145 0.00145 3.52175 3.55416 3.23319 2.78627 2.77561 2.65223 1.88079 2.35344 2.80994 2.80964 2.59437 2.91002 2.08328 2.09320 2.92008 2.09290 2.08109 2.08218 2.09834 2.09910 2.08290 2.92283 2.89237 2.08290 2.08604 2.08436 2.08536 1.76390 1.91623 1.90449 1.95780 2.12531 2.20004 1.91691 1.89108 1.88991 1.94145 1.91764 1.90592 1.91422 1.89333 1.93291 1.91580 1.91329 1.89404 1.94007 1.84261 1.91892 1.93067 1.91760 1.91269 1.94294 1.92393 1.84514 1.91171 1.92694 1.91226 2.12940 1.97340 2.18031 1.88408 1.94636 1.86662 1.93848 1.94376 1.88382 1.94892 1.92392 1.90221 1.89776 1.89442 1.89568 2.13803 1.89637 2.24688 -0.08255 3.07138 2.88105 -1.26815 0.78765 -1.02863 -3.12288 1.09862 1.02704 -1.09810 3.11991 0.04733 3.12796 -0.96518 -3.08906 1.12890 2.16828 0.04440 -2.02082 0.96051 -1.13182 3.07449 -2.17253 2.01832 -0.05855 3.09692 -0.03191 -0.05398 3.10037 0.99239 3.03356 -1.13562 3.08588 -1.15614 0.95786 -1.08473 0.95643 3.07043 -0.98902 1.14320 -3.03274 1.08953 -3.06143 -0.95419 -3.11480 -0.98258 1.12467 1.07260 -1.03888 -3.11785 -1.06622 3.10548 1.02651 3.11669 1.00521 -1.07376 2.84194 -0.36558 -1.33889 1.73678 0.79653 -2.41098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000505 0.000107 0.009924 0.003873 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.727935e-06 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 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13 11 12 11 9 10 14 27 14 7 8 11 9 15 16 10 17 18 19 20 21 22 13 14 23 24 25 26 1.8634 1.8804 1.7109 1.4743 1.4686 1.4035 0.9952 1.2452 1.4871 1.4866 1.3726 1.5399 1.1025 1.1077 1.5452 1.1076 1.1014 1.1019 1.1104 1.1108 1.1022 1.5464 1.5308 1.1022 1.1039 1.103 1.1036 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 11 9 14 7 7 8 6 6 6 9 9 15 6 6 6 10 10 17 3 3 3 7 7 19 3 3 3 8 8 21 1 1 2 1 1 1 13 13 14 12 12 12 24 24 25 4 4 5 1 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 12 10 27 8 11 11 9 15 16 15 16 16 10 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 2 6 6 13 14 23 14 23 23 24 25 26 25 26 26 5 12 12 101.0584 109.8176 109.1538 112.1827 121.8189 125.9959 109.8219 108.3767 108.2837 111.2518 109.8637 109.1786 109.6643 108.4689 110.7279 109.7811 109.665 108.5088 111.1527 105.5573 109.9476 110.6227 109.8831 109.5925 111.3118 110.2346 105.7028 109.545 110.409 109.5726 121.9809 113.0166 124.998 107.9292 111.4949 107.0066 111.0867 111.3689 107.904 111.6948 110.2706 108.9878 108.7089 108.5258 108.5857 122.5071 108.6302 128.7535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 12 12 11 11 11 10 10 10 9 9 9 27 27 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 6 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 1 1 1 14 14 14 23 23 23 1 1 13 13 23 1 1 1 1 1 3 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 11 11 12 12 12 9 9 9 10 10 10 14 14 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 2 6 13 14 23 7 19 20 8 21 22 5 12 9 15 16 9 15 16 10 17 18 10 17 18 1 2 1 2 3 19 20 3 19 20 3 19 20 3 21 22 3 21 22 3 21 22 24 25 26 24 25 26 24 25 26 4 5 4 5 4 -4.7022 176.0362 165.3456 -72.3899 45.3825 -58.9264 -178.9093 62.9695 58.8483 -62.9229 178.7496 2.7977 179.3055 -55.3113 -177.0296 64.6545 124.1457 2.4274 -115.8885 55.0568 -64.8276 176.2096 -124.3729 115.7427 -3.2201 177.4583 -1.7772 -3.1632 177.6014 56.8351 173.7636 -65.0983 176.8189 -66.2526 54.8855 -62.1644 54.7641 175.9023 -56.6742 65.4967 -173.7473 62.4054 -175.4237 -54.6677 -178.4657 -56.2948 64.4612 61.3904 -59.603 -178.7072 -61.1249 177.8817 58.7776 178.5647 57.5713 -61.5329 162.7854 -20.9914 -76.7869 99.4362 45.5551 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 222.2204999999999 AuxInfo=1/0/N:13,7,8,9,10,12,14,11,6,4,5,3,2,1/E:(2,3)(4,5)/CRV:7.3,8.3,11.1,13.1/rA:27SS1OOO1NCCCCC3CCC3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s3s8;s1s2s6;s1;s12;s4s5s12;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.940063 0.000000 5.065751 5.099396 0.000000 3.859703 2.906209 7.610574 0.000000 3.092500 2.963600 6.232220 2.250652 0.000000 2.675025 2.671690 2.836391 5.211205 4.368397 0.000000 4.096093 3.093574 2.447163 5.931445 5.189847 1.493749 0.000000 3.040272 4.074149 2.442019 6.331592 5.219127 1.490299 2.477254 0.000000 4.889355 4.130448 1.442923 6.756262 5.575982 2.468445 1.536954 2.882939 0.000000 4.069289 4.882028 1.439363 7.092444 5.592665 2.466301 2.885269 1.540443 2.402074 0.000000 1.775481 1.668274 4.022147 3.905050 3.254753 1.338382 2.478253 2.508264 3.470272 3.487520 0.000000 1.825856 2.917997 6.605857 2.358276 2.466376 4.056014 5.252655 4.774229 6.147551 5.750752 2.787825 0.000000 2.675783 4.415459 7.638309 3.232618 3.184552 5.270266 6.582074 5.693470 7.360127 6.595858 4.110179 1.514170 0.000000 2.707483 2.540835 6.588586 1.378064 1.206678 4.289658 5.207370 5.237392 5.906589 5.924318 2.996818 1.517150 2.501046 0.000000 4.390030 2.564444 3.415746 5.428378 4.972494 2.170244 1.117562 3.456137 2.194711 3.897396 2.621668 5.182765 6.619361 4.930895 0.000000 4.718659 3.860044 2.754029 6.737740 6.182568 2.122944 1.114281 2.749122 2.195782 3.314605 3.211118 5.936565 7.254937 6.075658 1.790184 0.000000 3.828299 4.708911 2.723621 7.113880 6.215878 2.120001 2.733673 1.117049 3.285486 2.190721 3.243058 5.523194 6.456192 6.113954 3.757984 2.531393 0.000000 2.510449 4.365306 3.405895 6.199908 5.064311 2.179406 3.461745 1.110776 3.903033 2.193839 2.697483 4.333235 5.011649 5.022190 4.328710 3.764440 1.781716 0.000000 5.953605 4.903700 1.997021 7.590318 6.511023 3.440544 2.205018 3.837896 1.105641 3.287040 4.449367 7.151732 8.412206 6.845829 2.615508 2.505745 4.027652 4.904950 0.000000 4.783876 3.950991 2.089036 6.288601 4.899313 2.802915 2.204847 3.336141 1.105359 2.696854 3.461227 5.881805 7.043342 5.415974 2.540250 3.126185 4.009676 4.184281 1.812055 0.000000 3.886364 4.755861 2.087937 6.655601 4.910443 2.791818 3.327262 2.207526 2.694105 1.105228 3.468938 5.434583 6.189476 5.426463 4.155857 4.024311 3.124477 2.558460 3.650504 2.516154 0.000000 4.819346 5.941072 1.996200 8.081743 6.531508 3.439416 3.845508 2.207807 3.289546 1.105583 4.471593 6.578675 7.280564 6.868779 4.908442 4.068872 2.507389 2.597917 3.992595 3.651770 1.812810 0.000000 2.451811 2.910568 7.053189 2.426364 3.313517 4.308001 5.396893 5.154966 6.506626 6.309240 3.061701 1.123276 2.189140 2.175595 5.215896 5.937912 5.731406 4.796906 7.441364 6.371586 6.149495 7.152404 0.000000 2.894411 4.839796 7.517372 3.717886 3.015612 5.451518 6.774927 5.722987 7.337730 6.402302 4.387043 2.189783 1.101525 2.757959 6.894468 7.533279 6.593839 4.995638 8.414814 6.914024 5.850545 7.029027 3.125422 0.000000 2.880376 5.019740 7.897068 4.165822 4.187495 5.514273 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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 -88.10638 -88.03646 -18.78329 -18.77353 -18.74481 -14.06568 -10.02754 -9.99627 -9.96057 -9.96032 -9.95716 -9.95237 -9.95087 -9.90352 -7.71044 -7.64162 -5.73354 -5.72761 -5.72002 -5.66460 -5.65689 -5.65314 -1.01748 -0.96919 -0.93059 -0.91076 -0.78821 -0.73391 -0.72766 -0.66417 -0.65494 -0.61444 -0.61278 -0.57119 -0.53052 -0.50665 -0.46683 -0.45769 -0.44749 -0.44363 -0.43887 -0.42627 -0.41534 -0.39777 -0.38939 -0.37843 -0.36709 -0.35718 -0.35077 -0.34759 -0.34540 -0.32825 -0.32331 -0.31674 -0.29006 -0.27326 -0.25982 -0.23421 -0.22127 -0.21594 -0.19531 -0.18402 -0.05348 -0.03788 0.01831 0.02628 0.04392 0.06240 0.06619 0.07650 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6.733198 5.776953 7.699997 6.905689 4.252140 1.546393 0.000000 2.826415 3.342102 7.028593 1.403519 1.245231 4.644697 5.727015 5.396643 6.442725 6.162921 3.410282 1.530822 2.537348 0.000000 4.403059 2.534182 3.446125 6.272690 5.551870 2.112008 1.102473 3.406876 2.194860 3.868286 2.561566 5.288818 6.734913 5.509467 0.000000 4.679909 3.841938 2.762647 7.485303 6.602834 2.114711 1.107715 2.738962 2.181162 3.297736 3.175296 6.005966 7.254803 6.550621 1.801349 0.000000 3.684252 4.725440 2.767371 7.464099 6.215081 2.116580 2.743009 1.107555 3.304850 2.184688 3.215879 5.479061 6.347099 6.254552 3.738865 2.547107 0.000000 2.411946 4.393055 3.432966 6.270862 4.783858 2.140579 3.425094 1.101380 3.873244 2.178594 2.685014 4.281007 5.032148 4.945259 4.236406 3.749672 1.792817 0.000000 6.072362 4.953758 2.063727 8.335616 7.063108 3.435792 2.186447 3.866492 1.101850 3.333278 4.507647 7.326617 8.704161 7.390486 2.585238 2.493834 4.090127 4.903214 0.000000 4.975428 4.109291 2.126827 6.945432 5.442766 2.771703 2.183391 3.303225 1.110362 2.686030 3.576282 6.113099 7.494377 5.941933 2.506171 3.099641 3.995181 4.098504 1.807621 0.000000 4.078476 4.928248 2.125789 6.925775 4.979186 2.771710 3.301652 2.184035 2.688619 1.110760 3.611998 5.611266 6.644013 5.624216 4.092961 3.990430 3.099768 2.489793 3.674264 2.486877 0.000000 4.842107 6.065460 2.061053 8.309342 6.473428 3.436047 3.863552 2.188745 3.336243 1.102235 4.555017 6.629972 7.475683 6.967893 4.899689 4.082336 2.493701 2.551507 4.113860 3.673909 1.808039 0.000000 2.441920 2.685639 7.044586 2.507719 3.252709 4.218766 5.267567 5.107833 6.415872 6.293630 2.881355 1.102212 2.201888 2.143761 5.003487 5.801458 5.652215 4.758734 7.290089 6.254266 6.121558 7.102039 0.000000 2.985465 5.311890 8.021649 3.552580 3.344066 5.677361 7.086506 5.829798 7.885133 6.812031 4.666290 2.207244 1.103877 2.820162 7.207298 7.655189 6.469148 4.954513 8.939312 7.621593 6.462397 7.274320 3.124358 0.000000 2.947029 4.984242 8.128030 4.009292 4.388842 5.495208 6.833608 5.773110 7.916109 7.049214 4.450557 2.188578 1.103019 3.494476 6.902295 7.195551 6.162607 5.020162 8.899385 7.861806 6.954601 7.548170 2.532734 1.793407 0.000000 3.767531 5.132336 8.925339 2.758893 3.764789 6.280162 7.535237 6.786576 8.525401 7.893330 5.039532 2.172493 1.103574 2.759859 7.410357 8.087037 7.371025 6.089802 9.498729 8.258113 7.578288 8.510618 2.538505 1.791801 1.791777 0.000000 4.770892 4.389747 8.538619 0.995186 2.402249 6.276717 7.118163 7.194145 7.755425 7.828252 5.032300 3.261834 3.927490 1.968966 6.668939 8.004669 8.074418 6.843731 8.587033 7.106389 7.185681 8.696331 3.452569 4.244123 4.928566 3.586331 0.000000 1.0319021 0.2938721 0.2704800 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= 175 175 175 175 175 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 34261 LenC2= 6276 LenP2D= 19810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.30D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 174 174 174 174 174 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1388.00398341998 -1387.55229193478 0.451691485202 -1388.07237892803 -0.520086993253 -1388.21048377929 -0.138104851259 -1388.24067480734 -0.030191028049 -1388.26445574483 -0.023780937486 -1388.26565584517 -0.001200100340 -1388.26583697935 -0.000181134178 -1388.26587108133 -0.000034101988 -1388.26587555195 -0.000004470620 -1388.26577079892 0.000104753037 -1388.26577081146 -0.000000012548 -1388.26577104494 -0.000000233473 -1388.26577131068 -0.000000265738 -1388.26577133671 -0.000000026030 -1388.26577133716 -0.000000000454 -1388.26577133733 -0.000000000167 -1388.26577133735 -0.000000000028 -1388.26577133737 -0.000000000014 -1388.26577134 19 1.384269434204e+03 -5.698908267448e+03 1.715777098777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.09157962e-01 6.06606774e-01 -5.86300810e-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 16 16 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011281482 0.006953130 -0.041426707 0.007077578 0.009326955 0.042386993 0.020568935 -0.000546907 -0.003143309 -0.029925667 0.009998378 0.017175603 0.028112277 -0.066493209 -0.021578096 0.028388865 0.001099905 -0.007272180 -0.000710477 0.005259070 0.010889572 0.000457725 0.007287791 -0.006595871 0.006683280 0.001906741 0.007207827 0.004535912 0.002328454 -0.009528887 -0.009378010 0.001948720 0.006897513 -0.008195663 0.012456037 0.009573232 -0.017159161 -0.004628649 -0.012459892 -0.025608049 0.039576858 0.018291360 -0.001609820 -0.000430255 -0.011870539 -0.000441845 -0.004760317 -0.002832887 -0.001066819 -0.006080642 0.001587401 -0.000575635 -0.001689584 0.007421006 -0.006235446 0.000069994 0.005030787 -0.004629421 -0.000793390 0.003392265 -0.005584381 -0.000893260 -0.002339147 -0.007087809 0.000246802 -0.003277930 0.005350111 -0.013255473 -0.004619311 0.002901089 -0.001680578 0.000559422 0.001472238 0.003504566 -0.001511476 -0.000618589 0.000618156 0.002965239 0.001997297 -0.001329292 -0.004921989 0.066493209 0.014398002 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1388.29495423161 -1388.29514944253 -0.000195210926 -1388.29514702118 0.000002421356 -1388.29515080957 -0.000003788387 -1388.29540384124 -0.000253031670 -1388.29540382576 0.000000015479 -1388.29540389567 -0.000000069909 -1388.29540418895 -0.000000293288 -1388.29540427513 -0.000000086177 -1388.29540427564 -0.000000000505 -1388.29540427595 -0.000000000317 -1388.29540427601 -0.000000000054 -1388.29540427600 0.000000000005 -1388.29540428 13 1.383447983597e+03 -5.606407078962e+03 1.669945629048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 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 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 -88.106767 -88.042482 -18.811782 -18.776956 -18.769603 -14.064692 -10.042672 -10.005529 -9.960554 -9.958733 -9.957338 -9.957037 -9.946582 -9.910744 -7.708034 -7.644547 -5.731256 -5.726123 -5.717610 -5.668222 -5.660271 -5.655943 -1.018742 -0.953628 -0.939687 -0.899613 -0.767351 -0.728317 -0.721214 -0.657625 -0.645734 -0.616722 -0.608159 -0.570070 -0.532304 -0.504728 -0.459358 -0.457062 -0.443584 -0.439271 -0.435063 -0.418815 -0.415660 -0.405311 -0.393818 -0.375561 -0.367041 -0.361181 -0.348412 -0.343742 -0.342766 -0.334250 -0.328698 -0.319037 -0.292034 -0.278266 -0.275593 -0.235395 -0.232166 -0.214200 -0.197154 -0.188194 -0.063037 -0.054102 -0.017001 0.001099 0.036711 0.047438 0.065418 0.073647 0.096808 0.098098 0.103835 0.110210 0.112405 0.127408 0.134690 0.138251 0.142445 0.159306 0.162855 0.164529 0.170954 0.173393 0.182942 0.189461 0.196472 0.198393 0.209686 0.220047 0.233366 0.242054 0.266142 0.267748 0.275609 0.279885 0.302966 0.318309 0.323673 0.333775 0.341432 0.349271 0.354069 0.360411 0.368622 0.374422 0.388081 0.404321 0.435118 0.446326 0.454140 0.461359 0.484283 0.499010 0.512758 0.538816 0.566218 0.591021 0.602535 0.610738 0.626074 0.627212 0.639685 0.674557 0.692488 0.715818 0.735945 0.774331 0.787610 0.812328 0.831012 0.850991 0.865559 0.870166 0.891526 0.900376 0.911269 0.915127 0.948087 0.979902 0.993101 1.006457 1.025817 1.053563 1.067141 1.085138 1.094326 1.100037 1.120015 1.131116 1.144514 1.155195 1.212178 1.242024 1.265160 1.377069 1.473225 1.595327 1.669079 1.694705 5.137481 5.151591 5.157792 5.193190 5.241518 5.301797 7.367863 7.476415 22.372377 22.387357 22.446565 22.527054 22.557991 22.576918 22.625558 22.629006 31.462672 41.451982 41.502096 41.527303 191.604425 191.727386 121.096047 121.096073 29.116187 29.118208 29.116971 22.046997 15.958024 15.959502 15.958607 15.956846 15.958622 15.956988 15.956867 15.956713 18.392345 18.391124 17.451860 17.460316 17.472417 17.450003 17.463997 17.468136 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74107 1.22731 0.97827 1.00751 1.08316 0.84620 1.78952 1.80986 1.79532 0.21222 0.20924 0.21154 0.58550 0.84397 0.65750 0.37616 0.91049 0.52522 0.74104 1.22736 0.97753 1.00916 1.06328 0.88756 1.80559 1.79968 1.79067 0.21031 0.21190 0.21315 0.78365 0.69677 0.58820 0.82437 0.80429 0.36020 1.13243 0.85934 0.95107 0.90041 1.10668 1.34269 0.95096 0.35703 0.48060 0.15898 1.13238 0.85937 0.95476 0.88955 1.15410 1.15275 1.13578 0.39590 0.37221 0.37021 1.13255 0.85913 0.98054 0.84398 1.12139 1.10386 1.14768 0.35575 0.25606 0.40931 1.15921 0.83112 0.82412 0.66934 0.95296 1.15160 0.96175 0.02527 0.38750 0.06953 1.17430 0.81418 0.73677 0.61734 0.84461 0.91532 0.88530 0.07595 0.13878 0.15251 1.17430 0.81419 0.73554 0.62847 0.91854 0.93173 0.79567 0.11302 0.16221 0.08935 1.17441 0.81419 0.74678 0.60301 0.90687 0.92702 0.75468 0.15181 0.14281 0.07424 1.17440 0.81419 0.74619 0.60242 0.82099 0.91251 0.85577 0.10074 0.13272 0.13219 1.17465 0.81418 0.77561 0.61030 0.83784 0.74724 0.90681 0.15172 0.27981 0.12731 1.17438 0.81403 0.71999 0.75246 0.79682 0.90527 0.90309 0.08095 0.18222 0.12163 1.17423 0.81433 0.72355 0.70799 0.88350 0.93995 0.88748 0.16277 0.21521 0.16665 1.17471 0.81397 0.81166 0.20516 0.75327 0.89670 0.75991 0.09918 0.09049 0.12348 0.50178 0.24081 0.51049 0.25495 0.51000 0.24991 0.51033 0.24262 0.51427 0.25734 0.51129 0.27652 0.51096 0.27783 0.51426 0.25874 0.49909 0.17526 0.50788 0.25660 0.50759 0.24980 0.50627 0.24433 0.47237 0.14762 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 S S O O O N C C C C C C C C H H H H H H H H H H H H H 0.189942 0.005267 -0.240185 -0.416995 -0.210251 -0.032390 -0.355059 -0.363005 -0.295814 -0.292126 -0.425474 -0.450828 -0.675657 0.271484 0.257402 0.234562 0.240089 0.247046 0.228387 0.212192 0.211215 0.227003 0.325650 0.235523 0.242608 0.249402 0.380011 0.00000 -1.40541289e-02 3.03190905e-01 -6.39075012e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0357 0.7706 -1.6244 1.7983 -91.5394 -100.7572 -94.3152 4.6063 2.6984 -4.2853 3.9979 -5.2200 1.2221 4.6063 2.6984 -4.2853 -36.8890 39.5987 -33.3583 17.7464 1.1230 6.0396 30.3925 -2.5810 -0.6448 18.3382 -4093.0313 -585.6965 -920.8268 7.8206 75.7408 -139.3507 -31.7243 -19.8274 -22.4021 -673.7149 -697.1503 -227.9870 -66.4881 -40.1553 -15.1360 0 -1388.2954043 3.972E-9 1.311E-4 2.9723256,-3.8809272,0.9086016,3.4246554,2.0062021,-3.1860482 C01 [X(C8H13N1O3S2)] -0.0140541 0.3031909 -0.639075 @ 0.000039886 0.000032547 -0.000197032 0.000183986 0.000030734 0.000028217 0.000130812 0.000057844 0.000022354 0.000107684 0.000080773 -0.000062364 0.000260683 -0.000361775 -0.000072434 0.000054804 0.000015730 0.000175403 -0.000084380 0.000108274 0.000033376 0.000062353 0.000065112 -0.000089492 0.000059593 -0.000017075 0.000071122 -0.000008015 0.000000447 -0.000110927 -0.000182903 0.000126014 0.000127661 -0.000041372 -0.000341447 0.000255666 -0.000334429 0.000025428 -0.000129795 -0.000525259 0.000473058 0.000037044 -0.000038546 -0.000054050 -0.000072887 -0.000030913 -0.000046798 -0.000055759 0.000027094 -0.000061709 -0.000011592 0.000147788 -0.000023118 0.000025978 -0.000026319 0.000006869 0.000035265 -0.000031900 0.000008551 0.000031996 -0.000027254 -0.000014719 0.000003814 -0.000023134 -0.000022205 0.000001836 0.000080826 0.000071883 -0.000114011 0.000047845 -0.000043413 0.000028350 0.000075386 -0.000008734 0.000030207 0.000058256 -0.000030430 0.000022426 0.000017429 -0.000077791 -0.000014421 222.2204999999999 AuxInfo=1/0/N:13,7,8,9,10,12,14,11,6,4,5,3,2,1/E:(2,3)(4,5)/CRV:7.3,8.3,11.1,13.1/rA:27SS1OOO1NCCCCC3CCC3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s3s8;s1s2s6;s1;s12;s4s5s12;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000257522 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H13NO3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.2204999999999 0 1 AuxInfo=1/0/N:13,7,8,9,10,12,14,11,6,4,5,3,2,1/E:(2,3)(4,5)/CRV:7.3,8.3,11.1,13.1/rA:27SS1OOO1NCCCCC3CCC3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s3s8;s1s2s6;s1;s12;s4s5s12;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15672.inp" -scrdir="/scratch/" chk=000257522-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 000257522 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 32 32 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000675 0.000150 0.049132 0.017163 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.335607e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1164.7180505490 182 412 182 62 62 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 27 27 27 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 0 222.2204999999999 AuxInfo=1/0/N:13,7,8,9,10,12,14,11,6,4,5,3,2,1/E:(2,3)(4,5)/CRV:7.3,8.3,11.1,13.1/rA:27SS1OOO1NCCCCC3CCC3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s3s8;s1s2s6;s1;s12;s4s5s12;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.126735 0.000000 5.232356 5.284547 0.000000 4.048997 3.870967 8.212653 0.000000 3.134860 3.786051 6.595114 2.323557 0.000000 2.712291 2.739471 2.894770 5.749234 4.623062 0.000000 4.146431 3.141178 2.486615 6.680463 5.670306 1.487080 0.000000 3.019746 4.146845 2.488804 6.657492 5.228148 1.486621 2.467957 0.000000 5.040972 4.265418 1.474292 7.472058 6.093542 2.477032 1.539889 2.886419 0.000000 4.191696 5.038155 1.468603 7.456986 5.698855 2.478685 2.883267 1.545246 2.407991 0.000000 1.863442 1.710852 4.185287 4.436153 3.621115 1.372582 2.499542 2.548048 3.581127 3.618005 0.000000 1.880356 3.157829 6.824539 2.384537 2.506093 4.156339 5.387460 4.812445 6.358615 5.896466 2.890040 0.000000 2.778008 4.663393 7.989939 3.066334 3.420818 5.399579 6.733197 5.776953 7.699997 6.905690 4.252141 1.546394 0.000000 2.826415 3.342103 7.028594 1.403518 1.245231 4.644697 5.727015 5.396643 6.442725 6.162922 3.410282 1.530821 2.537347 0.000000 4.403059 2.534182 3.446126 6.272690 5.551870 2.112009 1.102473 3.406876 2.194861 3.868287 2.561566 5.288818 6.734913 5.509468 0.000000 4.679909 3.841937 2.762648 7.485302 6.602834 2.114711 1.107715 2.738963 2.181163 3.297736 3.175295 6.005966 7.254803 6.550621 1.801348 0.000000 3.684252 4.725440 2.767372 7.464099 6.215080 2.116581 2.743009 1.107555 3.304851 2.184688 3.215879 5.479061 6.347100 6.254553 3.738866 2.547108 0.000000 2.411947 4.393055 3.432965 6.270862 4.783857 2.140579 3.425094 1.101379 3.873244 2.178594 2.685014 4.281007 5.032149 4.945259 4.236406 3.749671 1.792817 0.000000 6.072362 4.953758 2.063727 8.335616 7.063108 3.435792 2.186447 3.866492 1.101851 3.333278 4.507648 7.326617 8.704161 7.390487 2.585238 2.493835 4.090127 4.903213 0.000000 4.975428 4.109291 2.126827 6.945431 5.442766 2.771703 2.183391 3.303225 1.110361 2.686031 3.576282 6.113099 7.494377 5.941933 2.506171 3.099641 3.995181 4.098503 1.807622 0.000000 4.078476 4.928247 2.125788 6.925774 4.979186 2.771709 3.301652 2.184034 2.688618 1.110760 3.611998 5.611266 6.644013 5.624216 4.092961 3.990430 3.099768 2.489792 3.674264 2.486876 0.000000 4.842106 6.065460 2.061052 8.309341 6.473427 3.436047 3.863551 2.188744 3.336243 1.102234 4.555017 6.629971 7.475683 6.967893 4.899690 4.082336 2.493701 2.551506 4.113860 3.673908 1.808039 0.000000 2.441920 2.685639 7.044586 2.507719 3.252709 4.218766 5.267566 5.107833 6.415872 6.293631 2.881354 1.102212 2.201888 2.143762 5.003487 5.801457 5.652215 4.758735 7.290089 6.254266 6.121558 7.102039 0.000000 2.985465 5.311890 8.021650 3.552580 3.344067 5.677361 7.086506 5.829798 7.885133 6.812032 4.666291 2.207245 1.103878 2.820162 7.207299 7.655189 6.469149 4.954514 8.939313 7.621594 6.462397 7.274320 3.124359 0.000000 2.947029 4.984242 8.128030 4.009292 4.388842 5.495207 6.833608 5.773109 7.916108 7.049214 4.450557 2.188579 1.103019 3.494476 6.902295 7.195550 6.162607 5.020163 8.899385 7.861806 6.954600 7.548170 2.532734 1.793407 0.000000 3.767530 5.132336 8.925338 2.758893 3.764788 6.280162 7.535236 6.786576 8.525401 7.893330 5.039532 2.172493 1.103574 2.759859 7.410358 8.087037 7.371025 6.089802 9.498729 8.258112 7.578288 8.510617 2.538506 1.791800 1.791778 0.000000 4.770892 4.389747 8.538619 0.995187 2.402249 6.276718 7.118162 7.194146 7.755425 7.828253 5.032300 3.261834 3.927490 1.968966 6.668939 8.004669 8.074419 6.843732 8.587034 7.106389 7.185681 8.696331 3.452569 4.244123 4.928567 3.586332 0.000000 C8H13NO3S2 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 0 222.2204999999999 AuxInfo=1/0/N:13,7,8,9,10,12,14,11,6,4,5,3,2,1/E:(2,3)(4,5)/CRV:7.3,8.3,11.1,13.1/rA:27SS1OOO1NCCCCC3CCC3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s3s8;s1s2s6;s1;s12;s4s5s12;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0319021 0.2938721 0.2704800 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= 7021 NPrTT= 34261 LenC2= 6276 LenP2D= 19810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.30D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 174 174 174 174 174 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1388.04735893530 -1387.99309271276 0.054266222538 -1388.21414186863 -0.221049155868 -1388.04477163647 0.169370232161 -1388.27326785488 -0.228496218416 -1388.29363561558 -0.020367760696 -1388.29501962762 -0.001384012042 -1388.29532841091 -0.000308783289 -1388.29535911219 -0.000030701278 -1388.29536166949 -0.000002557304 -1388.29529853284 0.000063136648 -1388.29529891328 -0.000000380439 -1388.29529881666 0.000000096627 -1388.29529898879 -0.000000172131 -1388.29529900842 -0.000000019631 -1388.29529900906 -0.000000000639 -1388.29529900914 -0.000000000085 -1388.29529900916 -0.000000000014 -1388.29529900917 -0.000000000016 -1388.29529901 19 1.383448510043e+03 -5.606407840046e+03 1.669945980445e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741794. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.86D-15 1.19D-09 XBig12= 2.88D+02 8.29D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.86D-15 1.19D-09 XBig12= 1.10D+02 1.80D+00. 81 vectors produced by pass 2 Test12= 8.86D-15 1.19D-09 XBig12= 7.86D-01 1.46D-01. 81 vectors produced by pass 3 Test12= 8.86D-15 1.19D-09 XBig12= 5.79D-04 1.84D-03. 59 vectors produced by pass 4 Test12= 8.86D-15 1.19D-09 XBig12= 5.39D-08 1.97D-05. 7 vectors produced by pass 5 Test12= 8.86D-15 1.19D-09 XBig12= 3.98D-12 2.05D-07. 3 vectors produced by pass 6 Test12= 8.86D-15 1.19D-09 XBig12= 6.47D-16 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 393 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.190 -4.416 139.478 3.888 -2.166 96.064 304.980 -40.756 304.310 15.770 -18.208 163.865 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1251.200S 2018-02-23T02:18:26.000+01:00 -88.10674 -88.04249 -18.81178 -18.77695 -18.76960 -14.06469 -10.04267 -10.00552 -9.96055 -9.95872 -9.95733 -9.95704 -9.94658 -9.91074 -7.70801 -7.64455 -5.73124 -5.72610 -5.71759 -5.66823 -5.66028 -5.65595 -1.01874 -0.95362 -0.93968 -0.89962 -0.76734 -0.72832 -0.72121 -0.65762 -0.64573 -0.61672 -0.60816 -0.57007 -0.53230 -0.50473 -0.45935 -0.45706 -0.44359 -0.43927 -0.43505 -0.41881 -0.41566 -0.40531 -0.39382 -0.37556 -0.36704 -0.36118 -0.34841 -0.34374 -0.34277 -0.33425 -0.32869 -0.31904 -0.29203 -0.27827 -0.27559 -0.23539 -0.23216 -0.21419 -0.19716 -0.18820 -0.06304 -0.05409 -0.01699 0.00111 0.03672 0.04745 0.06542 0.07366 0.09683 0.09811 0.10384 0.11022 0.11241 0.12741 0.13472 0.13826 0.14245 0.15931 0.16285 0.16453 0.17095 0.17339 0.18294 0.18947 0.19648 0.19839 0.20968 0.22009 0.23336 0.24207 0.26616 0.26776 0.27563 0.27991 0.30297 0.31831 0.32368 0.33379 0.34147 0.34928 0.35413 0.36040 0.36861 0.37443 0.38809 0.40433 0.43516 0.44634 0.45414 0.46136 0.48428 0.49905 0.51278 0.53884 0.56624 0.59104 0.60253 0.61074 0.62608 0.62721 0.63971 0.67458 0.69250 0.71582 0.73594 0.77435 0.78763 0.81234 0.83102 0.85103 0.86560 0.87018 0.89153 0.90039 0.91127 0.91512 0.94809 0.97993 0.99311 1.00646 1.02587 1.05359 1.06717 1.08514 1.09434 1.10005 1.12003 1.13113 1.14452 1.15523 1.21218 1.24204 1.26516 1.37706 1.47323 1.59534 1.66906 1.69469 5.13750 5.15160 5.15780 5.19318 5.24151 5.30182 7.36787 7.47642 22.37238 22.38736 22.44657 22.52706 22.55801 22.57692 22.62557 22.62901 31.46267 41.45198 41.50210 41.52731 191.60443 191.72739 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 S S O O O N C C C C C C C C H H H H H H H H H H H H H 0.189718 0.005248 -0.240266 -0.417000 -0.210266 -0.032540 -0.355199 -0.362659 -0.295561 -0.292101 -0.425058 -0.450839 -0.675711 0.271504 0.257461 0.234523 0.239984 0.246966 0.228347 0.212096 0.211154 0.227010 0.325627 0.235531 0.242618 0.249409 0.380006 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 S S O O O N C C C C C C C C 0.189718 0.005248 -0.240266 -0.036994 -0.210266 -0.032540 0.136784 0.124291 0.144882 0.146063 -0.425058 -0.125212 0.051847 0.271504 0.00000 2.42696267e-02 -6.33103541e-01 -3.15260249e-01 1.85189683e+02 -4.41601597e+00 1.39478310e+02 3.88796941e+00 -2.16564106e+00 9.60638741e+01 -20.7462 -2.4281 -0.0012 -0.0007 0.0007 5.0039 20.5596 26.4621 46.9908 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0329 24.4044 46.6544 54.8470 69.4866 106.3671 156.8790 203.0959 218.3245 240.5692 262.1704 277.6879 280.7156 306.6948 381.2096 396.9698 409.7403 420.2883 461.0021 514.4989 519.5749 554.6273 584.7627 611.9978 675.7678 700.3926 786.1975 809.2435 815.0591 826.6959 886.0646 960.3410 991.9724 1004.7070 1015.1776 1023.1183 1046.5351 1062.4050 1069.4578 1097.3592 1105.2121 1162.7466 1192.7919 1225.6011 1232.6451 1237.8476 1258.9146 1276.9028 1322.9667 1328.6116 1341.2597 1348.7213 1370.2533 1390.6715 1427.2129 1443.9320 1448.0306 1455.4849 1467.8951 1470.6724 1479.7588 1677.0120 2964.4559 2969.4187 2992.3847 2996.7619 2997.7418 3060.0473 3079.1496 3087.7985 3092.0561 3093.4479 3100.7830 3105.8182 3521.8196 8.0253 3.7915 6.4608 6.6230 8.1415 4.1915 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