Gaussian 09 GINC-KIMIK2031 CBGUSER 000210383 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 142.15729999999996 0 1 AuxInfo=1/0/N:10,6,4,3,5,9,8,7,2,1/CRV:8.3,9.2/rA:25SN2CCCCC3CCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s5;s1;s2s8;s6;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30547.inp" -scrdir="/scratch/" chk=000210383.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 000210383 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 32 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 10 10 10 7 8 7 9 4 5 11 12 6 13 14 7 15 16 10 17 18 9 19 20 21 22 23 24 25 1.8138 1.8278 1.2807 1.4758 1.5337 1.5367 1.1085 1.1085 1.5354 1.1072 1.1073 1.4845 1.1157 1.1123 1.5268 1.1079 1.1079 1.5402 1.103 1.1029 1.1141 1.1141 1.0959 1.096 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 7 7 4 4 4 5 5 11 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 10 10 17 1 1 2 1 1 1 9 9 19 2 2 2 8 8 21 6 6 6 23 23 24 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 9 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 10 17 18 17 18 18 2 5 5 9 19 20 19 20 20 8 21 22 21 22 22 23 24 25 24 25 25 91.9903 115.7718 111.041 109.9847 110.069 110.1476 109.6436 105.8247 111.2713 110.0922 110.1007 109.7311 109.7173 105.7821 111.5322 109.7023 110.3616 109.6076 110.086 105.3672 111.6543 109.8894 109.8805 109.7162 109.7129 105.821 114.5087 117.4564 128.0327 105.9251 109.2972 109.3256 112.2442 112.2498 107.749 111.8038 107.8787 107.8886 111.2794 111.2804 106.4721 111.1498 111.6619 111.657 107.3761 107.3717 107.3905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 7 9 9 7 7 7 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 3 3 15 15 16 16 4 4 4 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 8 8 8 7 7 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 2 5 9 19 20 1 5 8 21 22 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 10 17 18 10 17 18 10 17 18 1 2 1 2 1 2 23 24 25 23 24 25 23 24 25 2 21 22 2 21 22 2 21 22 0.1711 179.6698 -0.1185 -121.2499 121.0351 -0.1641 -179.5994 0.0645 -122.6028 122.7398 179.8676 57.9857 -58.2621 57.6869 -64.195 179.5572 -58.531 179.5871 63.3393 177.8787 56.2457 -59.4216 -60.0354 178.3316 62.6643 56.0288 -65.6042 178.7285 179.9936 -58.0253 58.0228 -57.915 64.0661 -179.8858 57.901 179.8821 -64.0699 70.9634 -109.6156 -167.3487 12.0722 -51.8939 127.527 -179.9515 60.1676 -60.0795 57.9678 -61.9132 177.8397 -57.8842 -177.7651 61.9878 0.0606 120.7682 -120.6603 119.2691 -120.0234 -1.4519 -119.1854 1.5221 120.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 150 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 25 25 25 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= 4465 NPrTT= 21575 LenC2= 4102 LenP2D= 13613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.00D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00122 0.00273 0.00282 0.00306 0.00398 0.01686 0.01996 0.03440 0.03487 0.03530 0.04084 0.04475 0.04658 0.04761 0.04798 0.04829 0.05049 0.05189 0.05491 0.05568 0.06056 0.08205 0.08369 0.08376 0.09503 0.09851 0.10568 0.11359 0.12101 0.12219 0.12241 0.12397 0.12789 0.15926 0.15994 0.16076 0.16863 0.21157 0.21375 0.21693 0.22055 0.22392 0.23463 0.23891 0.25874 0.28840 0.29018 0.29489 0.29974 0.31245 0.31941 0.32170 0.32247 0.32444 0.32756 0.32797 0.32825 0.32835 0.32906 0.33062 0.33400 0.33586 0.34053 0.34129 0.34230 0.34935 0.35708 0.67481 RFO step: Lambda=-5.99353103D-09. 1 2 0.00120684 0.00000087 0.00000073 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 3.56765 3.58683 2.44905 2.80722 2.91906 2.93412 2.09466 2.09319 2.92123 2.09803 2.09764 2.84645 2.08789 2.09440 2.91790 2.09580 2.09560 2.95585 2.08139 2.07911 2.09405 2.08636 2.08904 2.09089 2.09089 1.53028 1.98916 1.95552 1.91079 1.91677 1.91374 1.90497 1.85956 1.97137 1.90954 1.91052 1.90652 1.90639 1.85592 1.97884 1.92126 1.90116 1.87656 1.90356 1.87990 1.96942 1.90531 1.90522 1.91255 1.91273 1.85509 2.03674 2.05428 2.19213 1.84622 1.87866 1.89716 1.95669 1.96094 1.92004 1.94058 1.87401 1.90708 1.93143 1.93132 1.87741 1.94589 1.93703 1.93737 1.88114 1.88141 1.87823 -0.16484 2.98527 0.30163 -1.79310 2.41097 -0.05138 3.08095 0.30434 -1.81075 2.44116 -3.13945 1.01607 -1.01125 1.01665 -1.11102 -3.13833 -1.01934 3.13618 1.10886 3.12625 1.02351 -1.03404 -1.03154 -3.13428 1.09135 0.99938 -1.10336 3.12227 3.14104 -1.01113 1.00985 -1.01278 1.11824 3.13921 1.01051 3.14153 -1.12068 1.04086 -2.09138 -3.11446 0.03648 -1.08069 2.07026 3.13871 1.04138 -1.04658 1.01177 -1.08556 3.10966 -1.01752 -3.11484 1.08038 -0.39896 1.68212 -2.52170 1.64387 -2.55822 -0.47887 -2.46636 -0.38527 1.69408 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00009 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00004 0.00003 -0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00016 -0.00006 0.00002 0.00001 0.00012 0.00008 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00006 -0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00006 -0.00007 -0.00003 0.00006 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00025 0.00022 -0.00005 -0.00002 -0.00008 -0.00037 -0.00034 0.00031 0.00041 0.00032 0.00021 0.00019 0.00017 0.00021 0.00020 0.00018 0.00015 0.00014 0.00012 -0.00019 -0.00006 -0.00014 -0.00017 -0.00004 -0.00011 -0.00017 -0.00003 -0.00011 0.00001 0.00002 0.00003 0.00002 0.00004 0.00004 0.00005 0.00006 0.00007 0.00149 0.00145 0.00132 0.00129 0.00149 0.00145 0.00009 0.00009 0.00008 0.00008 0.00008 0.00007 0.00006 0.00006 0.00006 -0.00012 -0.00019 -0.00017 -0.00014 -0.00021 -0.00020 -0.00016 -0.00023 -0.00022 0.00001 -0.00001 -0.00003 -0.00007 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00008 0.00003 0.00001 -0.00004 0.00003 -0.00004 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00005 -0.00005 0.00004 -0.00005 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00005 0.00000 0.00005 0.00000 -0.00003 -0.00004 -0.00001 0.00001 0.00007 -0.00004 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00006 -0.00025 0.00004 0.00007 0.00003 0.00004 0.00026 -0.00001 0.00002 -0.00001 0.00049 0.00048 0.00049 0.00042 0.00041 0.00041 0.00043 0.00042 0.00043 0.00011 0.00017 0.00016 0.00017 0.00023 0.00022 0.00018 0.00023 0.00022 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00041 0.00019 0.00036 0.00014 0.00034 0.00012 0.00021 0.00019 0.00020 0.00019 0.00018 0.00018 0.00020 0.00019 0.00019 -0.00002 -0.00007 -0.00003 -0.00007 -0.00011 -0.00007 0.00002 -0.00002 0.00002 0.00010 -0.00001 -0.00003 -0.00009 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00007 0.00002 0.00005 -0.00004 0.00001 -0.00008 0.00004 -0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00011 -0.00010 0.00006 -0.00003 0.00010 0.00009 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00007 0.00004 0.00003 -0.00001 -0.00003 0.00002 -0.00003 -0.00003 0.00009 -0.00004 -0.00003 0.00008 -0.00006 -0.00002 0.00008 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00019 -0.00004 -0.00001 0.00005 -0.00005 -0.00033 -0.00008 0.00031 0.00043 0.00031 0.00070 0.00067 0.00066 0.00063 0.00061 0.00059 0.00058 0.00056 0.00054 -0.00008 0.00011 0.00002 0.00001 0.00019 0.00010 0.00001 0.00020 0.00011 0.00000 0.00002 0.00003 0.00003 0.00005 0.00006 0.00004 0.00006 0.00007 0.00190 0.00165 0.00168 0.00143 0.00183 0.00157 0.00029 0.00028 0.00028 0.00027 0.00025 0.00025 0.00027 0.00025 0.00025 -0.00014 -0.00025 -0.00020 -0.00021 -0.00032 -0.00026 -0.00014 -0.00025 -0.00019 3.56775 3.58682 2.44902 2.80713 2.91906 2.93414 2.09465 2.09319 2.92124 2.09803 2.09764 2.84645 2.08789 2.09438 2.91791 2.09580 2.09560 2.95590 2.08138 2.07909 2.09404 2.08635 2.08905 2.09089 2.09090 1.53029 1.98922 1.95555 1.91084 1.91673 1.91376 1.90489 1.85960 1.97135 1.90957 1.91052 1.90653 1.90637 1.85592 1.97873 1.92116 1.90121 1.87653 1.90366 1.87999 1.96942 1.90532 1.90520 1.91255 1.91272 1.85510 2.03667 2.05432 2.19216 1.84621 1.87863 1.89718 1.95666 1.96090 1.92013 1.94053 1.87398 1.90715 1.93138 1.93130 1.87749 1.94589 1.93705 1.93736 1.88114 1.88141 1.87822 -0.16464 2.98523 0.30162 -1.79305 2.41093 -0.05171 3.08087 0.30465 -1.81032 2.44146 -3.13876 1.01674 -1.01059 1.01728 -1.11041 -3.13774 -1.01876 3.13673 1.10940 3.12617 1.02362 -1.03402 -1.03153 -3.13408 1.09146 0.99939 -1.10317 3.12238 3.14104 -1.01111 1.00988 -1.01275 1.11829 3.13927 1.01055 3.14158 -1.12061 1.04276 -2.08974 -3.11278 0.03791 -1.07886 2.07183 3.13900 1.04166 -1.04630 1.01204 -1.08530 3.10992 -1.01725 -3.11459 1.08063 -0.39911 1.68187 -2.52190 1.64366 -2.55854 -0.47913 -2.46650 -0.38552 1.69389 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.004105 0.001207 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.279152e-08 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 10 10 10 7 8 7 9 4 5 11 12 6 13 14 7 15 16 10 17 18 9 19 20 21 22 23 24 25 1.8879 1.8981 1.296 1.4855 1.5447 1.5527 1.1084 1.1077 1.5459 1.1102 1.11 1.5063 1.1049 1.1083 1.5441 1.1091 1.1089 1.5642 1.1014 1.1002 1.1081 1.1041 1.1055 1.1065 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 4 4 4 5 5 11 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 10 10 17 1 1 2 1 1 1 9 9 19 2 2 2 8 8 21 6 6 6 23 23 24 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 9 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 10 17 18 17 18 18 2 5 5 9 19 20 19 20 20 8 21 22 21 22 22 23 24 25 24 25 25 87.6786 113.9703 112.0432 109.4804 109.8226 109.6494 109.1469 106.5451 112.9512 109.4089 109.465 109.2354 109.2282 106.3363 113.3792 110.0801 108.9283 107.5192 109.0662 107.7101 112.8393 109.166 109.1611 109.5808 109.5913 106.2889 116.6965 117.7017 125.5998 105.7809 107.6394 108.6992 112.1101 112.3534 110.0102 111.1869 107.3729 109.2674 110.6631 110.6564 107.5674 111.4914 110.9836 111.0031 107.7816 107.7971 107.6146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 7 7 7 9 9 7 7 7 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 3 3 15 15 16 16 4 4 4 17 17 17 18 18 18 1 1 1 19 19 19 20 20 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 7 7 8 8 8 7 7 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 2 5 9 19 20 1 5 8 21 22 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 10 17 18 10 17 18 10 17 18 1 2 1 2 1 2 23 24 25 23 24 25 23 24 25 2 21 22 2 21 22 2 21 -9.4444 171.0432 17.282 -102.7372 138.1386 -2.9437 176.5253 17.4374 -103.7482 139.868 -179.8774 58.2164 -57.9401 58.2495 -63.6567 -179.8132 -58.4042 179.6896 63.5331 179.1208 58.6428 -59.2464 -59.1029 -179.5809 62.5299 57.26 -63.218 178.8928 179.9683 -57.9335 57.86 -58.028 64.0702 179.8637 57.8979 179.9962 -64.2103 59.6368 -119.8275 -178.4454 2.0903 -61.9188 118.6169 179.8346 59.6669 -59.9647 57.9699 -62.1978 178.1706 -58.2994 -178.4671 61.9013 -22.859 96.3787 -144.483 94.1869 -146.5755 -27.4371 -141.3122 -22.0745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.15729999999996 AuxInfo=1/0/N:10,6,4,3,5,9,8,7,2,1/CRV:8.3,9.2/rA:25SN2CCCCC3CCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s5;s1;s2s8;s6;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.618694 0.000000 3.384568 3.475826 0.000000 4.773756 4.794378 1.533674 0.000000 2.824307 2.487356 1.536724 2.531017 0.000000 5.719246 5.944025 2.533387 1.535369 3.897534 0.000000 1.813809 1.280749 2.497979 3.851635 1.484521 5.030932 0.000000 1.827783 2.497728 4.748528 6.233397 4.055514 7.170725 2.619346 0.000000 2.694059 1.475753 4.640611 6.074090 3.780198 7.113731 2.337033 1.540224 0.000000 7.100298 7.254425 3.893911 2.533504 5.064516 1.526828 6.348176 8.606999 8.504899 0.000000 2.991171 3.873689 1.108506 2.177847 2.182611 2.763598 2.760922 4.531139 4.777639 4.186614 0.000000 3.740507 3.368116 1.108532 2.178944 2.176165 2.771652 2.721944 4.771078 4.476144 4.192462 1.768563 0.000000 4.886545 5.226229 2.178226 1.107179 2.763522 2.175089 4.155766 6.500359 6.479786 2.764480 2.545713 3.097570 0.000000 5.380608 4.869954 2.178436 1.107315 2.765919 2.175014 4.135675 6.673259 6.266049 2.764209 3.096984 2.541474 1.766035 0.000000 3.776329 2.657196 2.182310 2.747794 1.115739 4.181951 2.135494 4.727589 4.108966 5.167928 3.104409 2.551682 3.064583 2.514909 0.000000 2.985257 3.231858 2.188179 2.782121 1.112275 4.207235 2.138948 4.431579 4.385814 5.204163 2.547408 3.102830 2.551284 3.114123 1.771941 0.000000 5.494486 6.184600 2.765024 2.177649 4.192545 1.107887 5.165470 7.028277 7.203690 2.167936 2.531525 3.097182 2.539276 3.093385 4.727193 4.401512 0.000000 5.938183 5.885974 2.764860 2.177524 4.193773 1.107871 5.148927 7.188248 7.011503 2.167882 3.085465 2.540142 3.093296 2.539027 4.390206 4.749908 1.767498 0.000000 2.426907 3.250698 5.610917 7.038550 4.759532 8.051716 3.378449 1.102999 2.207968 9.447252 5.365831 5.754834 7.177565 7.477154 5.407935 4.937023 7.881897 8.155500 0.000000 2.427219 3.250122 5.166871 6.690339 4.760880 7.434156 3.376811 1.102891 2.207955 8.925136 4.819368 5.041843 7.047090 7.202628 5.483458 5.228067 7.197450 7.349575 1.781757 0.000000 3.466589 2.104436 5.042772 6.491374 4.427944 7.378378 3.067788 2.204335 1.114125 8.803287 5.198174 4.635694 7.047758 6.647766 4.684799 5.195806 7.486194 7.110210 2.959764 2.362384 0.000000 3.465704 2.104525 5.496671 6.849302 4.425453 8.000348 3.068658 2.204307 1.114071 9.332125 5.708464 5.402981 7.177373 6.943744 4.594969 4.901232 8.146619 7.940987 2.362308 2.960087 1.785026 0.000000 7.843160 8.090896 4.704057 3.491754 5.998596 2.177093 7.198130 9.329489 9.279944 1.095928 4.862923 4.870569 3.774590 3.773927 6.154228 6.186136 2.504647 2.504063 10.205405 9.546262 9.500683 10.162947 0.000000 7.214834 7.588200 4.226451 2.804894 5.229556 2.183514 6.579204 8.840078 8.838844 1.095973 4.420725 4.764949 2.582043 3.128279 5.389424 5.133122 2.537439 3.092186 9.591183 9.228903 9.257158 9.617944 1.766244 0.000000 7.557549 7.346373 4.225864 2.804145 5.229812 2.183481 6.565619 8.967263 8.682483 1.096010 4.759165 4.423062 3.127432 2.580834 5.095722 5.433837 3.092238 2.537810 9.816626 9.347638 8.955577 9.443880 1.766224 1.766474 0.000000 3.2826087 0.3950601 0.3741264 -9.90618 -9.89308 -9.88713 -9.88653 -9.87469 -7.68309 -5.70584 -5.70074 -5.69270 -0.87310 -0.73786 -0.71911 -0.70271 -0.66250 -0.61463 -0.55611 -0.54501 -0.51739 -0.47240 -0.43402 -0.42739 -0.41321 -0.39826 -0.38610 -0.37277 -0.36429 -0.34794 -0.34350 -0.32673 -0.31792 -0.29999 -0.29089 -0.29050 -0.28601 -0.27590 -0.26469 -0.20726 -0.18869 -0.02615 0.00418 0.05632 0.08224 0.09536 0.10038 0.10579 0.11550 0.12746 0.13090 0.13750 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0.01915 -0.02067 0.00600 -0.00141 0.07372 0.01062 -0.07903 0.02081 0.02655 0.01395 0.02253 0.01115 0.06149 -0.06007 0.12960 0.07889 -0.02618 0.11353 -0.00105 -0.19492 0.02149 0.11651 -0.30751 0.23967 -0.00876 -0.28472 0.11138 -0.52329 0.75450 0.64645 -0.01784 0.37567 0.08674 0.42986 -0.04055 -0.43511 0.20993 0.30467 0.07877 0.16115 -0.00125 -0.00304 -0.00863 0.00804 0.01465 -0.00394 -0.01068 -0.01070 -0.00023 0.00715 0.00020 0.00311 -0.00048 0.00142 0.00001 0.00002 0.00058 0.00006 0.00005 0.00027 0.00017 -0.00029 0.00024 0.00379 0.00021 -0.00027 -0.00011 0.00017 -0.00196 -0.00140 -0.00059 0.00589 0.00632 0.01388 -0.00645 0.02024 0.02420 0.00626 -0.00480 -0.02565 0.00467 0.04332 0.03271 -0.04260 -0.04867 -0.02099 0.02027 -0.10557 -0.00775 -0.02988 0.12712 -0.00566 -0.04732 -0.09812 -0.02296 0.00112 0.00644 -0.00100 -0.00419 -0.01996 -0.34636 -0.27008 -0.56052 -0.31973 -0.26545 -0.03530 0.11204 0.00211 -0.14977 -0.28094 -0.56522 0.93624 0.24382 -1.42841 0.96225 0.48890 -0.12224 -0.05572 0.45131 0.13589 0.75822 -0.02097 0.37849 0.24333 0.49446 0.36668 0.00831 0.17841 -0.17742 0.01964 0.27738 -0.06307 0.12749 -0.27494 -0.00559 -0.28226 -0.11939 -0.02987 0.75064 -0.09170 0.53972 0.23399 0.77751 -0.12165 -0.07882 0.08984 0.12769 -0.20310 -0.20847 -0.35305 0.10056 -0.08452 0.29999 0.22916 0.43932 -0.64986 0.34694 1.07122 -0.03585 -0.28726 1.07206 -0.23565 -0.01231 0.40121 -0.26003 1.04433 -1.25228 -1.10330 0.12886 -0.64602 -0.09349 -0.50455 -0.49196 0.12396 -0.28638 -0.18551 -0.13741 -0.06932 -0.01099 0.01806 0.03328 -0.01672 -0.05450 0.01374 0.04994 0.10232 0.00192 -0.10256 0.03330 -0.01534 -0.00094 -0.00298 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74103 1.22737 0.97747 1.00818 1.07257 0.85680 1.79243 1.79731 1.80729 0.21172 0.21080 0.20971 0.62550 0.68803 0.81056 0.39779 0.54779 0.83865 1.15975 0.83036 0.88494 0.72055 0.90760 1.11552 0.90096 -0.02359 0.26693 0.22299 1.17429 0.81423 0.72599 0.61448 0.85650 0.92579 0.87749 0.03920 0.21555 0.12625 1.17429 0.81424 0.72597 0.60422 0.86306 0.91523 0.88293 0.03824 0.19202 0.13158 1.17423 0.81417 0.72422 0.63687 0.85262 0.94256 0.89411 0.02768 0.20695 0.13075 1.17429 0.81428 0.72481 0.60105 0.86096 0.91657 0.88338 0.04254 0.19549 0.14635 1.17457 0.81378 0.77427 0.51827 0.91779 0.83366 0.78534 0.02394 0.16117 0.22396 1.17428 0.81422 0.72071 0.76666 0.85817 0.86983 0.94930 0.15227 0.12424 0.28485 1.17435 0.81420 0.73945 0.61521 0.84068 0.86205 0.93258 0.12492 0.10119 0.21446 1.17423 0.81434 0.72647 0.67352 0.88284 0.92196 0.91457 0.15044 0.23223 0.21584 0.51262 0.27263 0.51282 0.26757 0.51459 0.29330 0.51445 0.29031 0.50455 0.26040 0.50688 0.26498 0.51450 0.28610 0.51461 0.28637 0.51129 0.21443 0.51139 0.21534 0.50892 0.25547 0.50887 0.25533 0.51536 0.26495 0.51501 0.27134 0.51493 0.27139 0.4420 0.2658 -0.4940 0.7142 -59.4158 -75.7934 -68.7868 1.1461 -3.5835 0.7569 8.5829 -7.7947 -0.7881 1.1461 -3.5835 0.7569 46.8991 -32.8728 12.1153 -15.8725 -7.6376 -8.2185 -1.7793 -12.0799 3.3342 0.6000 -3364.2596 -409.7983 -218.4796 -53.1422 19.5658 -53.4351 23.5218 24.1563 27.0360 -658.3039 -611.4014 -99.1858 7.7479 1.6584 -23.1453 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.15729999999996 AuxInfo=1/0/N:10,6,4,3,5,9,8,7,2,1/CRV:8.3,9.2/rA:25SN2CCCCC3CCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s5;s1;s2s8;s6;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.728046 0.000000 3.378906 3.593276 0.000000 4.805163 4.899155 1.544697 0.000000 2.911533 2.494224 1.552668 2.568490 0.000000 5.727248 6.115459 2.576437 1.545850 3.955863 0.000000 1.887918 1.295981 2.556511 3.920952 1.506277 5.132338 0.000000 1.898067 2.516534 4.867993 6.348261 4.083934 7.357091 2.622328 0.000000 2.768415 1.485518 4.714278 6.150371 3.790702 7.242540 2.334654 1.564169 0.000000 7.147724 7.422477 3.955438 2.574262 5.142683 1.544088 6.464432 8.794214 8.640655 0.000000 2.939552 3.995146 1.108448 2.180996 2.190181 2.808700 2.808053 4.668806 4.862143 4.247648 0.000000 3.684917 3.541986 1.107668 2.184824 2.183092 2.814952 2.785727 4.928639 4.572289 4.253620 1.776194 0.000000 4.947085 5.282202 2.181396 1.110228 2.794995 2.180160 4.206983 6.574264 6.531643 2.801606 2.535892 3.099239 0.000000 5.428129 4.954077 2.181971 1.110025 2.793588 2.179915 4.197386 6.767173 6.324847 2.800387 3.097167 2.540501 1.777086 0.000000 3.847660 2.593570 2.193051 2.808801 1.104864 4.252278 2.119327 4.700084 4.058971 5.269672 3.105613 2.541979 3.131464 2.577521 0.000000 3.127796 3.184931 2.180723 2.797079 1.108309 4.238628 2.141935 4.420398 4.381372 5.257820 2.529824 3.092817 2.564764 3.125269 1.787199 0.000000 5.478242 6.358976 2.801819 2.178385 4.245514 1.109051 5.261020 7.225905 7.338706 2.182205 2.577268 3.135447 2.532748 3.093523 4.786228 4.427661 0.000000 5.914182 6.088226 2.801122 2.178242 4.243727 1.108943 5.252087 7.400028 7.153994 2.182261 3.129115 2.583717 3.093627 2.533360 4.443468 4.773251 1.774729 0.000000 2.466330 3.081313 5.528457 6.923539 4.556730 8.033035 3.190421 1.101422 2.226352 9.407710 5.320720 5.748043 6.996845 7.333270 5.149620 4.662351 7.890954 8.188899 0.000000 2.480350 3.391455 5.501645 7.025316 4.946565 7.875171 3.507184 1.100216 2.228474 9.365748 5.181977 5.434858 7.321234 7.508050 5.601916 5.349467 7.654117 7.831004 1.803588 0.000000 3.307541 2.101844 4.949166 6.412723 4.301120 7.343260 2.933477 2.213104 1.108126 8.784037 5.105673 4.561768 6.952227 6.568763 4.521712 5.068124 7.448371 7.090581 3.081904 2.406066 0.000000 3.684462 2.123224 5.635521 6.998882 4.538741 8.179593 3.165880 2.209966 1.104053 9.525134 5.855201 5.531577 7.324035 7.074336 4.645611 5.027858 8.331835 8.112087 2.417785 2.826287 1.784771 0.000000 7.874080 8.287943 4.774153 3.537860 6.084981 2.203860 7.325758 9.546425 9.437286 1.105473 4.935055 4.942583 3.817154 3.817598 6.260869 6.247161 2.528991 2.531175 10.211844 10.031336 9.498797 10.367256 0.000000 7.276966 7.717454 4.278385 2.839643 5.297961 2.198191 6.678533 8.993043 8.951416 1.106452 4.470444 4.816906 2.613535 3.160814 5.487403 5.178290 2.549003 3.108471 9.497638 9.621610 9.218159 9.803253 1.787004 0.000000 7.614350 7.497147 4.279931 2.842271 5.299495 2.198438 6.673959 9.136356 8.801884 1.106452 4.813107 4.476566 3.166479 2.615230 5.192742 5.481851 3.108587 2.547461 9.750392 9.765288 8.931509 9.618531 1.787181 1.785892 0.000000 3.2238361 0.3852459 0.3607921 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 21575 LenC2= 4085 LenP2D= 13517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.00D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -765.794143593413 -765.794212965904 -0.000069372491 -765.957540160168 -0.163327194264 -765.441225965031 0.516314195137 -766.004163473594 -0.562937508563 -766.055139575567 -0.050976101973 -766.055233416467 -0.000093840900 -766.055262502920 -0.000029086454 -766.055264395753 -0.000001892833 -766.055407821081 -0.000143425328 -766.055408033664 -0.000000212583 -766.055407962474 0.000000071190 -766.055408144233 -0.000000181759 -766.055408163926 -0.000000019693 -766.055408164210 -0.000000000284 -766.055408164235 -0.000000000025 -766.055408164243 -0.000000000008 -766.055408164 17 7.634185506801e+02 -2.997347541365e+03 8.693814918556e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.73890798e-01 1.04562506e-01 -1.94369213e-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 16 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016574635 0.041301557 0.000933514 0.005907246 -0.028514409 0.001821314 -0.002130897 0.001575040 -0.001212598 0.000242904 0.000889813 -0.003901169 -0.005337611 -0.009241575 0.011543707 -0.000392485 0.000149363 -0.000751027 0.006682950 0.001116987 0.003578128 0.019377634 0.007745687 -0.008990316 0.005122562 -0.021834951 0.000021797 -0.005509602 0.000719441 -0.002898216 -0.000350880 0.000124496 0.001142096 0.000053181 -0.000766673 0.001410031 0.000116137 0.002077517 0.000551157 0.000079042 -0.001906163 -0.000514023 0.003189519 0.004113231 -0.005082450 0.000315522 0.000817918 -0.003858585 0.000825626 0.000883683 0.000621969 0.000808888 -0.001072181 0.000168098 -0.001414981 -0.000547295 0.000314378 -0.001015184 -0.000460879 0.000777018 -0.000548601 0.002324826 0.004251020 -0.003806031 0.001227955 -0.003022101 -0.005274502 0.001104314 -0.004192446 -0.000144463 0.004566074 0.005009960 -0.000221341 -0.006393777 0.002278744 0.041301557 0.007745222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -766.062718671357 -766.062740952073 -0.000022280716 -766.062740909572 0.000000042501 -766.062741024505 -0.000000114933 -766.062741079438 -0.000000054934 -766.062741083209 -0.000000003770 -766.062741083264 -0.000000000055 -766.062741083280 -0.000000000016 -766.062741083 8 7.629956885587e+02 -2.979827227214e+03 8.608904958579e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 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 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 -88.082816 -13.997602 -9.964407 -9.936488 -9.932018 -9.907135 -9.895876 -9.889888 -9.889286 -9.879724 -7.683789 -5.706465 -5.702426 -5.693551 -0.863789 -0.732233 -0.708072 -0.695935 -0.656561 -0.611910 -0.556683 -0.543071 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2.483271 3.116285 3.017255 3.119386 3.025342 3.160238 3.098423 2.934674 2.662196 2.571268 2.572816 2.721722 2.569913 2.693596 2.617812 2.606557 2.670699 2.748500 2.610544 2.616960 2.692663 2.720057 3.919164 2.780302 13.847975 13.885430 13.867061 29.743840 57.412969 57.410913 57.414235 57.406971 57.381625 57.392355 57.381475 57.370712 80.067843 495.205866 7.629956885587D+02 PT1808.300S 2017-11-10T22:00:32.000+01:00 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 S N C C C C C C C C H H H H H H H H H H H H H H H 0.178999 0.013989 -0.369784 -0.341781 -0.404167 -0.359697 -0.226763 -0.714537 -0.419110 -0.706442 0.214751 0.219609 0.192107 0.195241 0.235058 0.228142 0.199400 0.199014 0.274279 0.273271 0.235604 0.235805 0.219684 0.213645 0.213683 0.00000 -9.90713 -9.89588 -9.88989 -9.88929 -9.87972 -7.68379 -5.70647 -5.70243 -5.69355 -0.86379 -0.73223 -0.70807 -0.69593 -0.65656 -0.61191 -0.55668 -0.54307 -0.51479 -0.46723 -0.43508 -0.42407 -0.40849 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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 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 -88.08282 -13.99760 -9.96441 -9.93649 -9.93202 -9.90713 -9.89588 -9.88989 -9.88929 -9.87972 -7.68379 -5.70647 -5.70243 -5.69355 -0.86379 -0.73223 -0.70807 -0.69593 -0.65656 -0.61191 -0.55668 -0.54307 -0.51479 -0.46723 -0.43508 -0.42407 -0.40849 -0.39576 -0.38521 -0.36877 -0.36042 -0.34931 -0.34062 -0.32761 -0.31232 -0.30461 -0.29014 -0.28620 -0.28478 -0.27616 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-0.02900 -0.09814 0.02672 -0.00457 -0.00211 -0.00245 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74107 1.22731 0.97830 1.00789 1.07593 0.87493 1.79030 1.79720 1.80715 0.21236 0.21128 0.21006 0.59267 0.68006 0.80401 0.39343 0.60021 0.86467 1.15984 0.83028 0.89056 0.74304 0.90875 1.07561 0.91247 -0.00719 0.25912 0.23534 1.17431 0.81424 0.72529 0.62228 0.84972 0.92445 0.87674 0.04625 0.20262 0.13321 1.17431 0.81425 0.72534 0.61089 0.85609 0.91450 0.88055 0.03589 0.19025 0.13346 1.17425 0.81417 0.72460 0.64929 0.84376 0.94566 0.89130 0.04261 0.19577 0.13281 1.17431 0.81428 0.72435 0.60919 0.85254 0.91646 0.88082 0.04400 0.19491 0.14827 1.17470 0.81380 0.77568 0.53098 0.90801 0.80915 0.76270 0.01126 0.16211 0.21496 1.17438 0.81421 0.72192 0.77355 0.81740 0.85561 0.95707 0.14880 0.12737 0.28986 1.17437 0.81419 0.74017 0.62262 0.84990 0.85798 0.91875 0.13668 0.09836 0.19704 1.17426 0.81436 0.72505 0.68452 0.87537 0.91618 0.90769 0.15233 0.23082 0.21291 0.51268 0.28052 0.51303 0.27227 0.51331 0.29813 0.51332 0.29486 0.50857 0.25484 0.50794 0.26949 0.51389 0.28831 0.51404 0.28820 0.51196 0.21309 0.50970 0.22906 0.51067 0.25479 0.51239 0.25061 0.51123 0.27183 0.51088 0.27892 0.51082 0.27894 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 S N C C C C C C C C H H H H H H H H H H H H H H H 0.131165 -0.007821 -0.369114 -0.335548 -0.414214 -0.359126 -0.163355 -0.680157 -0.410066 -0.693475 0.206802 0.214698 0.188559 0.191822 0.236591 0.222567 0.197795 0.197754 0.274952 0.261241 0.234536 0.237009 0.216939 0.210200 0.210243 0.00000 1.83646567e-01 5.59033169e-02 -1.40178952e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4668 0.1421 -0.3563 0.6042 -58.9033 -75.0441 -69.9653 1.0488 -3.1730 1.9458 9.0676 -7.0732 -1.9944 1.0488 -3.1730 1.9458 48.4457 -34.5740 25.9134 -14.7716 -7.4600 -5.0321 -2.4001 -12.0481 7.4419 2.9333 -3456.0068 -411.0154 -231.9964 -52.1450 38.9339 -53.0055 45.9142 48.3279 50.5807 -675.8338 -631.8547 -101.2344 18.3841 9.3608 -19.6286 0 -766.0627411 9.046E-9 9.591E-6 6.7415323,-5.2587537,-1.4827786,0.7797683,-2.3590845,1.4466414 C01 [X(C8H15N1S1)] 0.1836466 0.0559033 -0.140179 @ 0.000016570 0.000005696 0.000004143 0.000011013 0.000040498 0.000002655 0.000005502 0.000001950 0.000002104 -0.000003880 -0.000001821 -0.000000517 -0.000010050 0.000007795 0.000007335 0.000004184 -0.000006216 -0.000005529 -0.000010609 -0.000029715 -0.000018708 0.000005780 0.000026578 -0.000004507 0.000003312 -0.000031727 0.000011962 0.000002456 -0.000001266 -0.000005788 0.000000550 -0.000002988 -0.000001610 0.000001220 -0.000005911 0.000003471 -0.000002851 0.000003423 -0.000004464 0.000000479 0.000000921 0.000002403 0.000001539 0.000001739 0.000000421 -0.000003300 0.000008656 -0.000001627 -0.000000488 -0.000005444 -0.000005504 0.000001029 -0.000007148 -0.000002068 -0.000009065 -0.000000112 0.000006413 -0.000006563 -0.000007016 0.000001905 -0.000005384 0.000004327 0.000010326 0.000001469 0.000011243 0.000011149 -0.000000207 -0.000008531 -0.000006821 -0.000003140 -0.000000879 -0.000006998 0.000000430 -0.000004052 -0.000000144 142.15729999999996 AuxInfo=1/0/N:10,6,4,3,5,9,8,7,2,1/CRV:8.3,9.2/rA:25SN2CCCCC3CCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s5;s1;s2s8;s6;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000210383 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H15NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.15729999999996 0 1 AuxInfo=1/0/N:10,6,4,3,5,9,8,7,2,1/CRV:8.3,9.2/rA:25SN2CCCCC3CCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s5;s1;s2s8;s6;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31481.inp" -scrdir="/scratch/" chk=000210383-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 000210383 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 32 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000199 0.000052 0.014551 0.006243 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.064749e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 589.8783100003 138 312 138 43 43 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 25 25 25 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 0 142.15729999999996 AuxInfo=1/0/N:10,6,4,3,5,9,8,7,2,1/CRV:8.3,9.2/rA:25SN2CCCCC3CCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s5;s1;s2s8;s6;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.728046 0.000000 3.378907 3.593277 0.000000 4.805162 4.899155 1.544697 0.000000 2.911533 2.494224 1.552669 2.568490 0.000000 5.727248 6.115459 2.576437 1.545851 3.955864 0.000000 1.887918 1.295981 2.556511 3.920951 1.506277 5.132338 0.000000 1.898067 2.516534 4.867993 6.348261 4.083934 7.357091 2.622328 0.000000 2.768415 1.485518 4.714278 6.150370 3.790701 7.242540 2.334654 1.564169 0.000000 7.147724 7.422477 3.955437 2.574262 5.142683 1.544088 6.464432 8.794214 8.640655 0.000000 2.939552 3.995146 1.108449 2.180996 2.190181 2.808700 2.808053 4.668806 4.862143 4.247648 0.000000 3.684918 3.541986 1.107668 2.184824 2.183092 2.814953 2.785727 4.928639 4.572289 4.253620 1.776194 0.000000 4.947085 5.282202 2.181395 1.110227 2.794995 2.180160 4.206983 6.574264 6.531642 2.801605 2.535892 3.099239 0.000000 5.428129 4.954077 2.181970 1.110025 2.793588 2.179915 4.197386 6.767173 6.324847 2.800387 3.097168 2.540501 1.777086 0.000000 3.847660 2.593570 2.193051 2.808801 1.104864 4.252278 2.119327 4.700084 4.058971 5.269672 3.105613 2.541979 3.131464 2.577521 0.000000 3.127797 3.184931 2.180724 2.797079 1.108309 4.238629 2.141935 4.420398 4.381372 5.257819 2.529825 3.092817 2.564763 3.125269 1.787199 0.000000 5.478242 6.358976 2.801819 2.178386 4.245514 1.109051 5.261020 7.225905 7.338706 2.182206 2.577269 3.135447 2.532749 3.093523 4.786228 4.427661 0.000000 5.914182 6.088226 2.801122 2.178242 4.243727 1.108943 5.252087 7.400027 7.153994 2.182262 3.129115 2.583717 3.093627 2.533360 4.443468 4.773251 1.774729 0.000000 2.466330 3.081312 5.528457 6.923538 4.556729 8.033035 3.190421 1.101422 2.226352 9.407709 5.320720 5.748043 6.996845 7.333269 5.149620 4.662351 7.890953 8.188898 0.000000 2.480351 3.391455 5.501645 7.025316 4.946565 7.875171 3.507183 1.100216 2.228473 9.365748 5.181977 5.434858 7.321234 7.508050 5.601915 5.349467 7.654117 7.831004 1.803588 0.000000 3.307540 2.101844 4.949166 6.412722 4.301119 7.343259 2.933476 2.213104 1.108125 8.784037 5.105673 4.561767 6.952226 6.568763 4.521711 5.068124 7.448371 7.090581 3.081903 2.406066 0.000000 3.684462 2.123224 5.635521 6.998881 4.538740 8.179592 3.165880 2.209966 1.104053 9.525133 5.855201 5.531577 7.324034 7.074335 4.645610 5.027858 8.331834 8.112087 2.417785 2.826286 1.784770 0.000000 7.874080 8.287943 4.774152 3.537860 6.084982 2.203860 7.325758 9.546425 9.437285 1.105474 4.935055 4.942583 3.817154 3.817598 6.260869 6.247161 2.528991 2.531176 10.211844 10.031336 9.498797 10.367255 0.000000 7.276966 7.717453 4.278384 2.839643 5.297961 2.198191 6.678533 8.993043 8.951416 1.106452 4.470443 4.816906 2.613535 3.160814 5.487403 5.178289 2.549003 3.108471 9.497637 9.621610 9.218158 9.803252 1.787004 0.000000 7.614350 7.497147 4.279930 2.842271 5.299495 2.198438 6.673958 9.136356 8.801884 1.106451 4.813107 4.476566 3.166478 2.615230 5.192742 5.481851 3.108586 2.547461 9.750392 9.765288 8.931508 9.618530 1.787180 1.785892 0.000000 C8H15NS 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 0 142.15729999999996 AuxInfo=1/0/N:10,6,4,3,5,9,8,7,2,1/CRV:8.3,9.2/rA:25SN2CCCCC3CCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s5;s1;s2s8;s6;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 3.2238360 0.3852459 0.3607921 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= 4465 NPrTT= 21575 LenC2= 4085 LenP2D= 13517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.00D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -765.812448293832 -765.789328808028 0.023119485804 -765.949231041498 -0.159902233470 -765.531293965697 0.417937075801 -766.026064830178 -0.494770864480 -766.062607430712 -0.036542600534 -766.062813969626 -0.000206538915 -766.062836163369 -0.000022193743 -766.062837409637 -0.000001246267 -766.062756126125 0.000081283511 -766.062756184948 -0.000000058822 -766.062756093843 0.000000091105 -766.062756300553 -0.000000206710 -766.062756309326 -0.000000008774 -766.062756309503 -0.000000000177 -766.062756309542 -0.000000000039 -766.062756309539 0.000000000004 -766.062756310 17 7.629956037626e+02 -2.979827149663e+03 8.608904795902e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348561. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.24D-15 1.28D-09 XBig12= 1.74D+02 7.12D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.24D-15 1.28D-09 XBig12= 5.02D+01 1.33D+00. 75 vectors produced by pass 2 Test12= 5.24D-15 1.28D-09 XBig12= 1.19D-01 3.59D-02. 75 vectors produced by pass 3 Test12= 5.24D-15 1.28D-09 XBig12= 4.02D-05 6.64D-04. 35 vectors produced by pass 4 Test12= 5.24D-15 1.28D-09 XBig12= 2.86D-09 6.84D-06. 3 vectors produced by pass 5 Test12= 5.24D-15 1.28D-09 XBig12= 1.40D-13 1.03D-07. 1 vectors produced by pass 6 Test12= 5.24D-15 1.28D-09 XBig12= 7.73D-17 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 339 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.429 2.316 103.615 -7.456 -1.901 79.925 199.588 16.453 218.401 -18.017 -11.840 133.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT703.300S 2017-11-10T22:03:39.000+01:00 -88.08282 -13.99760 -9.96441 -9.93649 -9.93203 -9.90713 -9.89588 -9.88989 -9.88929 -9.87972 -7.68379 -5.70647 -5.70243 -5.69355 -0.86379 -0.73223 -0.70807 -0.69593 -0.65656 -0.61191 -0.55668 -0.54307 -0.51479 -0.46723 -0.43508 -0.42408 -0.40849 -0.39576 -0.38522 -0.36877 -0.36042 -0.34931 -0.34063 -0.32760 -0.31232 -0.30461 -0.29014 -0.28620 -0.28478 -0.27616 -0.26456 -0.21491 -0.19337 -0.03509 -0.01439 0.03975 0.08460 0.09537 0.09730 0.10163 0.11151 0.12609 0.13297 0.14215 0.14511 0.14862 0.16808 0.17395 0.17869 0.18201 0.18320 0.19238 0.19892 0.21257 0.22789 0.23166 0.23913 0.24466 0.25762 0.26225 0.26463 0.27637 0.29127 0.29979 0.30786 0.31374 0.32420 0.33410 0.34790 0.35167 0.36505 0.38470 0.39394 0.40762 0.42942 0.43722 0.46028 0.47283 0.48887 0.50979 0.52119 0.55566 0.57197 0.60099 0.60804 0.63316 0.66833 0.70645 0.71504 0.80002 0.84677 0.85680 0.91332 0.92440 0.93483 0.96457 0.99442 1.00018 1.00950 1.02835 1.05999 1.07763 1.08409 1.08921 1.14209 1.14664 1.16259 1.18002 1.18241 1.21878 1.25494 1.33653 1.43508 1.47102 5.13329 5.14570 5.23431 7.41899 22.43832 22.50963 22.54422 22.59938 22.60393 22.64470 22.67225 22.67643 31.52507 191.66580 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 S N C C C C C C C C H H H H H H H H H H H H H H H 0.131289 -0.007839 -0.369124 -0.335522 -0.414237 -0.359115 -0.163369 -0.680269 -0.410014 -0.693469 0.206799 0.214699 0.188552 0.191803 0.236589 0.222561 0.197782 0.197750 0.274973 0.261254 0.234530 0.236999 0.216942 0.210199 0.210237 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S N C C C C C C C C 0.131289 -0.007839 0.052373 0.044833 0.044913 0.036417 -0.163369 -0.144042 0.061515 -0.056091 0.00000 -1.90023856e-01 9.70367104e-02 1.04758143e-01 1.43429035e+02 2.31647693e+00 1.03615381e+02 -7.45602204e+00 -1.90094693e+00 7.99247760e+01 -11.0984 -0.0030 -0.0028 -0.0009 6.0425 17.5551 29.2471 53.4781 68.3315 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2790 53.3696 68.3251 94.4506 111.4878 129.6427 168.8500 227.7152 253.3275 301.4502 335.5123 418.9392 492.4043 531.3394 572.1342 645.9287 694.5479 724.9673 752.9750 819.2188 838.5377 889.2704 906.3804 946.3944 970.7847 993.8918 1002.7123 1041.0809 1075.8818 1091.1323 1108.8793 1140.1793 1152.3113 1194.1666 1201.9854 1240.0875 1256.7717 1263.8006 1285.8113 1291.1144 1297.1539 1309.6245 1340.9829 1354.5379 1390.7685 1447.2226 1450.8039 1462.0928 1464.1076 1469.1750 1476.9579 1479.1250 1487.9102 1640.7265 2954.9446 2968.1142 2972.7180 2977.5643 2986.7368 2990.4697 2995.2140 3019.8486 3039.2421 3040.6914 3061.5433 3067.1356 3070.2481 3072.0948 3124.3687 3.5010 2.0252 3.2612 2.4266 2.0893 1.9249 3.4314 1.1216 3.3366 3.2167 3.1685 3.2103 6.3227 5.4463 4.6766 5.4135 3.0666 1.0710 1.1580 1.7565 1.3405 1.9471 2.3528 2.1941 1.7272 1.5909 2.8104 3.4034 2.4585 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