Gaussian 09 GINC-KIMIK2074 CBGUSER 000258543 EM64L-G09RevD.01 22-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 142.15729999999996 0 1 AuxInfo=1/0/N:8,6,7,4,5,9,10,3,2,1/E:(2,3)(4,5)/rA:27SNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s1s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14976.inp" -scrdir="/scratch/" chk=000258543.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258543 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 14 12 12 12 12 12 12 12 12 1 1 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 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 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 27 3 9 22 4 5 11 6 12 13 7 14 15 8 16 17 8 18 19 20 21 10 23 24 25 26 1.8173 1.3484 1.4935 1.4953 1.0244 1.5452 1.548 1.121 1.5333 1.1056 1.1073 1.5339 1.1045 1.1054 1.5351 1.1061 1.1071 1.5352 1.1072 1.1061 1.1057 1.1068 1.5277 1.1116 1.1149 1.1119 1.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 3 3 9 2 2 2 4 4 5 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 8 8 16 5 5 5 8 8 18 6 6 6 7 7 20 2 2 2 10 10 23 1 1 1 9 9 25 1 2 2 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 27 9 22 22 4 5 11 5 11 11 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 10 23 24 23 24 24 9 25 26 25 26 26 99.7671 113.7381 110.6761 110.0131 107.4299 113.5601 107.7076 110.4027 108.7512 108.8594 110.6103 110.435 109.4385 110.0092 110.3733 105.8705 110.616 110.2523 110.1282 109.8062 109.7269 106.2165 111.3608 109.7355 109.866 109.9495 109.8326 105.9534 111.3925 109.7968 109.8207 109.7512 109.9164 106.0212 111.2196 109.971 109.7239 109.9452 109.7553 106.0961 107.6589 112.9053 108.8841 110.9039 109.973 106.4952 109.9288 107.002 111.0272 110.488 112.263 105.9368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 27 27 27 9 9 9 22 22 22 3 3 3 22 22 22 2 2 2 5 5 5 11 11 11 2 2 2 4 4 4 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 2 2 2 23 23 23 24 24 24 1 1 1 2 2 2 2 2 2 2 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 3 3 3 3 3 3 9 9 9 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 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 25 26 4 5 11 4 5 11 10 23 24 10 23 24 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 8 18 19 8 18 19 8 18 19 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 1 25 26 1 25 26 1 25 26 72.335 -167.653 -52.4928 169.7235 -67.897 52.7275 -65.8349 56.5446 177.1691 -163.1871 74.0605 -43.9937 72.0152 -50.7372 -168.7914 -178.653 59.325 -56.8402 57.0305 -64.9915 178.8433 -62.3418 175.6362 59.471 -177.6215 60.7317 -56.1572 -56.9015 -178.5483 64.5629 62.4053 -59.2415 -176.1304 -56.4275 -178.4013 65.4878 65.844 -56.1298 -172.2406 -177.6888 60.3374 -55.7734 56.1485 -65.6377 178.16 178.0578 56.2716 -59.9307 -65.5525 172.6612 56.459 55.4537 177.4888 -66.1735 177.3035 -60.6614 55.6763 -66.481 55.5541 171.8918 -55.3391 -177.3892 66.2698 66.4735 -55.5766 -171.9176 -177.2953 60.6546 -55.6864 176.1069 58.2345 -59.7797 -59.9185 -177.7909 64.195 57.6108 -60.2616 -178.2757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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= 4851 NPrTT= 23265 LenC2= 4514 LenP2D= 15319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.77D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00388 0.00426 0.00434 0.00457 0.00488 0.00576 0.01187 0.01814 0.01869 0.03613 0.03761 0.03846 0.04150 0.04452 0.04537 0.04705 0.04763 0.04817 0.05089 0.05231 0.05416 0.05487 0.05604 0.06035 0.06527 0.08025 0.08054 0.08110 0.08152 0.08202 0.08357 0.08599 0.09042 0.11532 0.12025 0.12092 0.12294 0.12505 0.13905 0.14227 0.15613 0.16164 0.17358 0.20496 0.20560 0.21363 0.22811 0.23373 0.26085 0.26890 0.27014 0.27813 0.28605 0.28691 0.29260 0.30243 0.31570 0.32005 0.32371 0.32498 0.32565 0.32897 0.32900 0.32921 0.32970 0.33011 0.33021 0.33062 0.33075 0.33123 0.33280 0.33492 0.34994 0.43808 RFO step: Lambda=-1.41983180D-07. 1 2 0.00093068 0.00000065 0.00000184 0.00000178 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 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.58878 2.62059 2.80652 2.79102 1.94686 2.92238 2.94215 2.10030 2.92464 2.10192 2.08971 2.92648 2.09330 2.10073 2.92433 2.09237 2.09729 2.92317 2.09804 2.09272 2.09246 2.09758 2.90782 2.11254 2.09020 2.08103 2.08577 1.67705 2.04600 1.94315 1.95930 1.90629 1.99816 1.86240 1.92520 1.88459 1.88294 1.95464 1.89789 1.90054 1.90502 1.93667 1.86663 1.95035 1.92065 1.89162 1.92283 1.90803 1.86821 1.94717 1.91730 1.90511 1.92622 1.90406 1.86186 1.94002 1.90690 1.92182 1.90521 1.92703 1.86102 1.93701 1.92421 1.90527 1.92548 1.90461 1.86568 1.91244 1.99353 1.88905 1.90649 1.89989 1.85993 1.96693 1.83268 1.89113 1.92553 1.94868 1.89404 1.10369 -3.08292 -1.06163 3.01243 -1.10237 0.97940 -0.98139 1.18699 -3.01442 -2.79178 1.34620 -0.72227 1.20948 -0.93573 -3.00420 -3.11815 1.05835 -0.96972 0.95442 -1.15227 3.10285 -1.09927 3.07723 1.04916 -3.12099 1.02012 -1.01740 -0.96271 -3.10478 1.14088 1.09199 -1.05008 -3.08761 -0.96401 -3.10586 1.14156 1.13854 -1.00331 -3.03908 -3.09188 1.04946 -0.98631 0.97686 -1.12678 3.11801 3.11769 1.01405 -1.02434 -1.11712 3.06242 1.02403 0.96010 3.09889 -1.13983 3.09684 -1.04756 0.99690 -1.14608 0.99271 3.03717 -0.96675 -3.10480 1.13358 1.13789 -1.00016 -3.04497 -3.10489 1.04024 -1.00457 3.11122 1.06898 -1.03874 -0.97601 -3.01826 1.15722 1.04844 -0.99380 -3.10151 -0.00014 0.00002 -0.00010 -0.00007 -0.00002 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00002 -0.00028 -0.00023 -0.00017 0.00003 -0.00010 0.00004 0.00004 -0.00003 0.00000 -0.00003 0.00004 -0.00003 0.00006 -0.00006 0.00000 0.00005 0.00000 -0.00002 0.00000 0.00005 0.00004 0.00000 0.00006 0.00002 0.00000 0.00002 0.00002 0.00019 0.00014 0.00013 0.00002 0.00007 0.00002 0.00007 0.00001 -0.00004 -0.00013 0.00002 0.00002 -0.00004 0.00010 -0.00001 -0.00010 -0.00001 -0.00009 0.00011 0.00002 0.00008 -0.00011 0.00007 0.00003 0.00001 -0.00002 0.00005 -0.00015 0.00010 0.00001 0.00006 0.00005 -0.00007 -0.00016 0.00009 0.00001 0.00004 -0.00003 0.00005 -0.00016 0.00030 -0.00006 -0.00009 0.00007 -0.00008 -0.00015 0.00005 0.00015 0.00036 -0.00002 -0.00009 -0.00046 0.00154 0.00165 0.00135 -0.00096 -0.00088 -0.00098 -0.00061 -0.00053 -0.00064 0.00037 0.00010 0.00039 -0.00003 -0.00030 -0.00001 0.00008 -0.00007 0.00006 0.00000 -0.00015 -0.00002 0.00018 0.00002 0.00015 -0.00013 -0.00008 0.00003 -0.00002 0.00003 0.00014 -0.00013 -0.00009 0.00003 0.00016 0.00012 0.00028 0.00026 0.00022 0.00038 0.00020 0.00015 0.00031 -0.00010 -0.00023 -0.00007 -0.00021 -0.00034 -0.00018 -0.00029 -0.00042 -0.00026 -0.00028 -0.00025 -0.00043 -0.00021 -0.00018 -0.00035 -0.00038 -0.00035 -0.00052 0.00024 0.00019 0.00038 0.00034 0.00029 0.00048 0.00014 0.00009 0.00027 -0.00039 -0.00060 0.00005 -0.00021 -0.00042 0.00023 -0.00040 -0.00061 0.00004 -0.00049 0.00016 -0.00028 -0.00030 -0.00004 0.00008 0.00012 0.00002 -0.00004 0.00002 -0.00003 -0.00002 0.00000 0.00004 -0.00006 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00006 0.00004 -0.00004 0.00006 0.00007 0.00018 0.00026 0.00018 0.00004 0.00028 -0.00011 0.00003 -0.00007 -0.00001 -0.00011 0.00003 -0.00003 -0.00007 -0.00001 0.00004 0.00003 0.00008 -0.00014 -0.00012 0.00010 0.00004 0.00003 0.00000 0.00003 -0.00005 -0.00001 -0.00002 0.00005 -0.00004 0.00001 0.00004 -0.00004 0.00000 0.00002 0.00004 0.00000 -0.00007 0.00001 -0.00006 0.00007 0.00005 0.00009 0.00002 -0.00014 -0.00001 0.00000 0.00024 0.00013 -0.00006 -0.00008 -0.00009 -0.00013 -0.00087 -0.00075 -0.00087 0.00023 0.00028 0.00009 0.00072 0.00076 0.00057 0.00131 0.00140 0.00133 0.00075 0.00084 0.00077 -0.00007 -0.00005 -0.00004 -0.00007 -0.00006 -0.00004 0.00011 0.00012 0.00014 -0.00015 -0.00024 -0.00013 0.00008 -0.00001 0.00010 -0.00004 -0.00012 -0.00001 -0.00003 -0.00003 -0.00008 -0.00005 -0.00005 -0.00010 0.00001 0.00000 -0.00005 -0.00005 0.00002 -0.00004 -0.00010 -0.00004 -0.00009 0.00003 0.00009 0.00004 0.00005 0.00009 0.00013 0.00008 0.00012 0.00016 0.00012 0.00016 0.00020 0.00001 -0.00003 -0.00008 -0.00003 -0.00007 -0.00012 -0.00002 -0.00006 -0.00011 -0.00021 -0.00047 -0.00018 -0.00016 -0.00042 -0.00014 -0.00026 -0.00051 -0.00023 -0.00077 -0.00007 -0.00045 -0.00027 -0.00014 0.00012 0.00016 -0.00001 -0.00004 -0.00002 0.00001 -0.00006 0.00005 -0.00002 -0.00006 0.00005 0.00000 -0.00003 0.00001 0.00005 0.00005 -0.00001 0.00011 0.00006 -0.00003 0.00008 0.00009 0.00037 0.00040 0.00033 0.00007 0.00034 -0.00009 0.00009 -0.00006 -0.00004 -0.00024 0.00005 -0.00001 -0.00010 0.00009 0.00004 -0.00007 0.00007 -0.00023 -0.00001 0.00013 0.00012 -0.00008 0.00007 0.00007 -0.00004 -0.00004 0.00004 -0.00011 0.00006 0.00002 0.00011 0.00001 -0.00006 -0.00014 0.00014 0.00001 -0.00002 -0.00002 -0.00001 -0.00010 0.00034 0.00003 -0.00007 -0.00008 -0.00009 -0.00016 0.00030 0.00027 0.00030 -0.00009 -0.00019 -0.00059 0.00067 0.00090 0.00048 -0.00072 -0.00060 -0.00090 0.00011 0.00023 -0.00007 0.00168 0.00149 0.00172 0.00072 0.00054 0.00076 0.00002 -0.00012 0.00002 -0.00007 -0.00021 -0.00006 0.00029 0.00015 0.00029 -0.00028 -0.00032 -0.00009 0.00006 0.00002 0.00025 -0.00017 -0.00021 0.00002 0.00013 0.00008 0.00020 0.00021 0.00016 0.00028 0.00020 0.00016 0.00027 -0.00015 -0.00021 -0.00011 -0.00031 -0.00038 -0.00028 -0.00026 -0.00032 -0.00022 -0.00024 -0.00016 -0.00029 -0.00013 -0.00006 -0.00018 -0.00026 -0.00019 -0.00031 0.00025 0.00016 0.00029 0.00031 0.00022 0.00036 0.00012 0.00003 0.00016 -0.00060 -0.00107 -0.00013 -0.00038 -0.00084 0.00009 -0.00066 -0.00113 -0.00019 3.58801 2.62052 2.80606 2.79074 1.94673 2.92250 2.94231 2.10030 2.92460 2.10191 2.08972 2.92642 2.09336 2.10071 2.92427 2.09242 2.09730 2.92314 2.09805 2.09277 2.09250 2.09756 2.90793 2.11260 2.09016 2.08111 2.08586 1.67742 2.04640 1.94348 1.95937 1.90664 1.99807 1.86249 1.92514 1.88454 1.88270 1.95469 1.89788 1.90044 1.90511 1.93671 1.86656 1.95041 1.92041 1.89161 1.92296 1.90815 1.86813 1.94724 1.91736 1.90508 1.92618 1.90409 1.86175 1.94008 1.90691 1.92192 1.90522 1.92697 1.86088 1.93715 1.92422 1.90525 1.92546 1.90460 1.86558 1.91278 1.99356 1.88898 1.90641 1.89980 1.85978 1.96723 1.83295 1.89143 1.92544 1.94850 1.89345 1.10436 -3.08202 -1.06115 3.01171 -1.10297 0.97850 -0.98128 1.18722 -3.01449 -2.79010 1.34769 -0.72055 1.21020 -0.93519 -3.00344 -3.11813 1.05823 -0.96970 0.95435 -1.15248 3.10278 -1.09898 3.07738 1.04945 -3.12127 1.01980 -1.01750 -0.96265 -3.10476 1.14113 1.09182 -1.05030 -3.08759 -0.96388 -3.10577 1.14175 1.13875 -1.00314 -3.03881 -3.09168 1.04962 -0.98605 0.97671 -1.12699 3.11790 3.11738 1.01367 -1.02462 -1.11738 3.06210 1.02381 0.95987 3.09873 -1.14012 3.09671 -1.04761 0.99672 -1.14634 0.99252 3.03686 -0.96650 -3.10464 1.13387 1.13820 -0.99994 -3.04461 -3.10478 1.04027 -1.00440 3.11062 1.06791 -1.03886 -0.97639 -3.01910 1.15731 1.04778 -0.99493 -3.10170 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000019 0.004629 0.000930 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.227079e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 27 3 9 22 4 5 11 6 12 13 7 14 15 8 16 17 8 18 19 20 21 10 23 24 25 26 1.8991 1.3868 1.4851 1.4769 1.0302 1.5465 1.5569 1.1114 1.5477 1.1123 1.1058 1.5486 1.1077 1.1117 1.5475 1.1072 1.1098 1.5469 1.1102 1.1074 1.1073 1.11 1.5388 1.1179 1.1061 1.1012 1.1037 -DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 3 3 9 2 2 2 4 4 5 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 8 8 16 5 5 5 8 8 18 6 6 6 7 7 20 2 2 2 10 10 23 1 1 1 9 9 25 1 2 2 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 27 9 22 22 4 5 11 5 11 11 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 10 23 24 23 24 24 9 25 26 25 26 26 96.0879 117.2272 111.3345 112.2595 109.2224 114.4861 106.7076 110.3061 107.9788 107.8846 111.9925 108.7409 108.8932 109.1494 110.9632 106.9499 111.7466 110.0451 108.3819 110.1702 109.3223 107.0406 111.5644 109.8531 109.155 110.3641 109.0944 106.6765 111.1552 109.2571 110.1119 109.1605 110.4106 106.6287 110.9827 110.2489 109.164 110.3219 109.126 106.8957 109.5747 114.2208 108.2347 109.2338 108.8555 106.5664 112.6967 105.0046 108.3535 110.3247 111.6514 108.5206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 27 27 27 9 9 9 22 22 22 3 3 3 22 22 22 2 2 2 5 5 5 11 11 11 2 2 2 4 4 4 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 2 2 2 23 23 23 24 24 1 1 1 2 2 2 2 2 2 2 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 3 3 3 3 3 3 9 9 9 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 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 9 25 26 4 5 11 4 5 11 10 23 24 10 23 24 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 8 18 19 8 18 19 8 18 19 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 1 25 26 1 25 26 1 25 63.2367 -176.6382 -60.8271 172.5997 -63.1613 56.1153 -56.2293 68.0096 -172.7138 -159.9571 77.1315 -41.3832 69.2981 -53.6133 -172.128 -178.6567 60.639 -55.5609 54.6842 -66.0201 177.78 -62.9833 176.3124 60.1125 -178.8197 58.4484 -58.293 -55.1592 -177.891 65.3676 62.5664 -60.1654 -176.9068 -55.2337 -177.9524 65.4063 65.2334 -57.4853 -174.1266 -177.1516 60.1296 -56.5116 55.9699 -64.5597 178.649 178.6303 58.1007 -58.6905 -64.0064 175.464 58.6728 55.0098 177.5534 -65.3075 177.4358 -60.0206 57.1184 -65.6656 56.878 174.0171 -55.3906 -177.8918 64.9493 65.196 -57.3052 -174.4641 -177.8973 59.6014 -57.5574 178.2598 61.2478 -59.5151 -55.9214 -172.9334 66.3036 60.0714 -56.9407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.15729999999996 AuxInfo=1/0/N:8,6,7,4,5,9,10,3,2,1/E:(2,3)(4,5)/rA:27SNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s1s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.070598 0.000000 5.219616 1.493506 0.000000 6.456367 2.449640 1.545200 0.000000 5.776754 2.544648 1.548034 2.540049 0.000000 7.702168 3.819915 2.531159 1.533328 2.964313 0.000000 7.145252 3.882362 2.534069 2.964447 1.533921 2.533631 0.000000 8.089418 4.343049 2.966370 2.534211 2.535292 1.535075 1.535212 0.000000 2.743839 1.495317 2.502911 3.816168 3.129294 5.020938 4.523786 5.361363 0.000000 1.817251 2.440415 3.788345 4.835849 4.576244 6.200473 6.002091 6.712220 1.527660 0.000000 5.175597 2.122627 1.120963 2.181239 2.185136 2.784170 2.789339 3.347019 2.679479 3.965462 0.000000 6.745600 2.693552 2.191593 1.105644 2.830713 2.175711 3.391571 2.830605 4.147710 5.036199 3.105570 0.000000 6.426600 2.658516 2.180043 1.107303 3.499139 2.181601 3.969155 3.496738 4.010979 4.768516 2.502455 1.765832 0.000000 5.220992 2.819243 2.190866 3.502508 1.104454 3.966850 2.172745 3.490523 2.833386 4.324060 2.516167 3.838339 4.343562 0.000000 6.066216 2.783251 2.190012 2.823142 1.105434 3.384522 2.172461 2.825084 3.492602 4.775954 3.106000 2.665037 3.828903 1.767405 0.000000 8.584256 4.617479 3.491797 2.172582 3.965112 1.106145 3.491955 2.176858 5.931971 6.994754 3.795447 2.485899 2.519256 5.011394 4.205670 0.000000 7.739321 4.154604 2.818858 2.174998 3.397514 1.107139 2.833043 2.176104 5.174767 6.367242 2.610840 3.088952 2.492605 4.223649 4.081474 1.767065 0.000000 7.151818 4.215689 2.821598 3.397806 2.174703 2.831855 1.107233 2.175252 4.664439 6.163101 2.616580 4.087571 4.225430 2.485101 3.086453 3.838511 2.682674 0.000000 7.717810 4.705732 3.495440 3.964649 2.174144 3.491590 1.106076 2.176503 5.204035 6.692759 3.802085 4.212453 5.013393 2.508385 2.485345 4.329358 3.839563 1.767875 0.000000 9.051418 5.390624 3.962616 3.491583 3.492320 2.176796 2.176587 1.105696 6.351140 7.732993 4.153839 3.837412 4.334619 4.326474 3.832390 2.519304 2.485308 2.483957 2.518459 0.000000 8.408009 4.569546 3.406366 2.830067 2.832422 2.174469 2.174993 1.106817 5.678603 6.951539 4.059791 2.678185 3.838797 3.833656 2.673617 2.484117 3.088105 3.087860 2.484247 1.768108 0.000000 4.423429 1.024383 2.088134 2.703421 2.748293 4.122967 4.152758 4.502880 2.081775 2.741010 2.987691 2.512012 3.029805 3.108357 2.561215 4.803512 4.683525 4.711566 4.847174 5.600500 4.477379 0.000000 2.947694 2.182971 2.923236 4.331519 2.972821 5.415574 4.409069 5.446362 1.111556 2.186562 3.227726 4.540404 4.754093 2.391922 3.193940 6.374700 5.654314 4.637241 4.872500 6.422611 5.674831 2.432913 0.000000 2.913623 2.135010 2.635454 4.024281 3.322835 5.018719 4.479445 5.406299 1.114945 2.177254 2.327722 4.612014 4.154004 2.922662 3.982839 5.993074 4.933582 4.349625 5.212225 6.287084 5.924698 2.983482 1.783937 0.000000 2.391705 2.677947 3.973243 4.794318 5.060793 6.172505 6.382687 6.921337 2.181510 1.111857 4.014793 5.082781 4.474675 4.965693 5.348050 6.878384 6.248337 6.468472 7.198944 7.914109 7.226285 3.122090 3.110692 2.525734 0.000000 2.441505 2.714102 4.180353 5.051502 4.864985 6.503768 6.361268 6.969167 2.197836 1.104002 4.608984 5.009877 5.021260 4.710343 4.813443 7.211187 6.838124 6.695128 6.990768 8.040704 7.037009 2.592900 2.585709 3.113846 1.768934 0.000000 1.348428 4.390147 5.497389 6.808060 5.717106 8.027710 7.129772 8.182687 3.042739 2.439685 5.624993 6.962525 6.971829 5.040433 5.844428 8.941368 8.185843 7.252835 7.529592 9.157831 8.387751 4.525363 2.745398 3.440141 3.358451 2.669138 0.000000 3.3004167 0.3742724 0.3494273 -9.88755 -9.88593 -9.88524 -9.88475 -9.88219 -7.67236 -5.69567 -5.69022 -5.68067 -0.82226 -0.74729 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0.13571 0.35871 -0.16041 -0.02014 -0.02449 -0.05654 0.09811 -0.07192 0.06936 -0.01819 -0.11351 -0.07620 -0.01907 -0.05678 -0.03635 0.02406 -0.13336 -0.00220 -0.01149 0.02006 0.05203 0.07257 0.06340 -0.00394 0.10634 0.07169 0.12652 -0.03526 0.04081 0.06696 -0.05844 0.05185 -0.12214 0.10791 0.05678 0.00760 0.16267 -0.12206 -0.01524 -0.04029 0.07003 0.04842 0.11356 0.23577 -0.20467 -0.23023 0.04935 0.51389 -0.65483 -1.18914 0.70753 0.58463 -0.09246 1.00921 -0.14951 0.14393 0.04302 -0.12933 0.19676 0.18992 0.27576 -0.08719 0.01954 -0.15305 0.11616 -0.04106 -0.11215 -0.06199 0.06040 0.04890 0.03037 -0.02642 0.19071 -0.13520 -0.04881 -0.01930 -0.01536 -0.02424 -0.14387 0.31870 -0.27599 0.00767 0.01896 0.00195 0.00640 0.01691 -0.00589 -0.00079 0.00042 0.00109 -0.05521 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 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 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|26 H 1S|2S|27 H 1S|2S 0.74099 1.22745 0.97622 1.01005 1.06609 0.86815 1.80416 1.79122 1.80291 0.21062 0.21154 0.21081 0.76710 0.61832 0.75149 0.79880 0.40469 0.74177 1.15942 0.83086 0.83488 0.80891 0.93298 1.16214 0.93052 0.14973 0.37067 0.11880 1.17441 0.81413 0.73094 0.55359 0.79384 0.88234 0.89413 -0.00208 0.08085 0.14035 1.17429 0.81417 0.72373 0.62269 0.87526 0.90787 0.88012 0.09379 0.20121 0.15171 1.17429 0.81420 0.72430 0.61365 0.87532 0.88072 0.90999 0.09430 0.14170 0.19652 1.17428 0.81426 0.72303 0.61550 0.87089 0.88195 0.91127 0.09139 0.12796 0.18900 1.17428 0.81424 0.72294 0.62067 0.86651 0.90686 0.89029 0.07928 0.16277 0.16063 1.17429 0.81427 0.72404 0.61430 0.89719 0.87253 0.89289 0.15202 0.09374 0.15455 1.17438 0.81423 0.73354 0.60514 0.82964 0.91866 0.86924 0.00534 0.19867 0.15696 1.17430 0.81416 0.71718 0.79286 0.84169 0.93919 0.88118 0.10414 0.30440 0.17961 0.51321 0.27876 0.51492 0.29925 0.51289 0.26435 0.51788 0.27066 0.51452 0.29829 0.51610 0.28437 0.51447 0.28898 0.51421 0.29027 0.51569 0.28584 0.51614 0.28349 0.51462 0.29444 0.51093 0.25966 0.51548 0.29265 0.51000 0.26106 0.50285 0.20797 0.51051 0.23902 0.51174 0.39890 2.1874 -1.5043 0.9519 2.8202 -83.6901 -68.4673 -72.0481 4.0729 -5.0314 -1.3540 -8.9550 6.2679 2.6871 4.0729 -5.0314 -1.3540 181.9265 5.4739 55.0625 20.4697 -7.3734 41.1428 43.9711 2.4617 11.8542 -1.3675 -4097.0796 -395.4237 -383.9345 -181.8620 -376.8329 -198.8664 -94.6374 -276.6062 -109.0829 -601.0807 -701.8049 -124.6939 -21.6885 -66.9339 -66.6699 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 0 142.15729999999996 AuxInfo=1/0/N:8,6,7,4,5,9,10,3,2,1/E:(2,3)(4,5)/rA:27SNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s1s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.187219 0.000000 5.369225 1.485145 0.000000 6.613064 2.471740 1.546454 0.000000 5.917102 2.558590 1.556920 2.546888 0.000000 7.893777 3.858472 2.565019 1.547654 2.979617 0.000000 7.316439 3.914721 2.570772 2.983903 1.548627 2.549878 0.000000 8.269688 4.385275 3.006629 2.559390 2.553455 1.547487 1.546873 0.000000 2.868701 1.476944 2.528663 3.845721 3.150671 5.083336 4.577400 5.417173 0.000000 1.899100 2.464135 3.818724 4.877247 4.631400 6.264582 6.072850 6.785641 1.538752 0.000000 5.349606 2.095236 1.111433 2.165146 2.173040 2.809815 2.810112 3.377101 2.729735 3.985219 0.000000 6.868288 2.711638 2.175779 1.112290 2.822261 2.182154 3.397229 2.839913 4.143117 5.072240 3.081881 0.000000 6.581352 2.670301 2.172983 1.105826 3.500999 2.200609 3.986283 3.523714 4.038691 4.793460 2.482253 1.782475 0.000000 5.348235 2.819792 2.198486 3.509985 1.107728 3.989110 2.192788 3.515092 2.849353 4.372365 2.509072 3.829829 4.343964 0.000000 6.181435 2.794026 2.179766 2.813340 1.111661 3.378831 2.184786 2.824771 3.486248 4.831609 3.084998 2.632056 3.815924 1.784540 0.000000 8.767404 4.654748 3.519873 2.187494 3.982962 1.107236 3.513211 2.193897 5.985577 7.052004 3.817530 2.499943 2.541440 5.035039 4.200892 0.000000 7.944739 4.182969 2.847590 2.180409 3.397567 1.109839 2.830396 2.179475 5.248303 6.424839 2.638872 3.094852 2.509002 4.231585 4.068023 1.778482 0.000000 7.338187 4.229287 2.845318 3.391261 2.182880 2.827425 1.110234 2.180088 4.730092 6.221818 2.630530 4.075276 4.214180 2.510572 3.098634 3.839259 2.655258 0.000000 7.867778 4.738453 3.529979 3.992147 2.191811 3.514020 1.107421 2.194089 5.244704 6.762940 3.818483 4.228691 5.037125 2.526105 2.514925 4.360733 3.839703 1.778394 0.000000 9.247884 5.437388 4.011656 3.519427 3.516112 2.192456 2.192850 1.107280 6.421233 7.813288 4.201080 3.849007 4.367082 4.359954 3.837037 2.538299 2.499970 2.504473 2.536961 0.000000 8.537144 4.586365 3.415181 2.839718 2.828647 2.180491 2.179459 1.109990 5.687156 6.995488 4.061254 2.668574 3.852606 3.834896 2.646018 2.504407 3.092213 3.092645 2.506861 1.781167 0.000000 4.547140 1.030235 2.092926 2.666079 2.861209 4.125354 4.257335 4.564735 2.096549 2.776898 2.971668 2.463342 2.933709 3.241218 2.680625 4.780467 4.677396 4.792182 4.979861 5.663684 4.515318 0.000000 3.013270 2.187649 3.003687 4.391064 3.065488 5.523929 4.540184 5.556340 1.117907 2.179636 3.351685 4.539577 4.802120 2.508568 3.225797 6.463705 5.785885 4.805001 4.989331 6.553341 5.718294 2.490907 0.000000 3.040873 2.104077 2.651116 4.067663 3.280512 5.094452 4.485131 5.445516 1.106084 2.165937 2.391271 4.618195 4.221331 2.840802 3.919325 6.071089 5.029631 4.374882 5.186218 6.345814 5.915308 2.982591 1.782766 0.000000 2.429442 2.730911 3.999291 4.868295 5.096526 6.248339 6.424673 6.995801 2.181200 1.101235 3.991971 5.186119 4.544614 4.967220 5.411162 6.965312 6.295155 6.469026 7.237498 7.987097 7.294632 3.176733 3.096101 2.485019 0.000000 2.478886 2.738256 4.208646 5.072932 4.958909 6.551584 6.463680 7.052565 2.199836 1.103743 4.618577 5.030729 5.002177 4.815106 4.915516 7.242124 6.875071 6.780001 7.110642 8.128438 7.095311 2.628278 2.579134 3.098360 1.789736 0.000000 1.386756 4.366170 5.496052 6.808002 5.704575 8.057527 7.146781 8.195916 3.020401 2.467444 5.660989 6.918429 6.979502 5.030570 5.800136 8.959924 8.238011 7.302456 7.527463 9.187351 8.341789 4.541098 2.645066 3.407803 3.375829 2.705644 0.000000 3.3086882 0.3602652 0.3361766 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= 139 139 139 139 139 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 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= 4851 NPrTT= 23265 LenC2= 4499 LenP2D= 15232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.90D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -767.004874715327 -767.064528377801 -0.059653662474 -767.243185897018 -0.178657519217 -767.243484960038 -0.000299063019 -767.246326099910 -0.002841139873 -767.246382671627 -0.000056571717 -767.246391707333 -0.000009035705 -767.246519155226 -0.000127447894 -767.246519332548 -0.000000177322 -767.246519358394 -0.000000025846 -767.246519379756 -0.000000021361 -767.246519380369 -0.000000000614 -767.246519380410 -0.000000000041 -767.246519380394 0.000000000017 -767.246519380 14 7.644103586420e+02 -3.042475142023e+03 8.911437174329e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.60570375e-01 -5.91841868e-01 3.74524742e-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 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029397387 0.011321987 -0.020428774 -0.001110809 0.001590319 -0.020593593 -0.005851236 0.001538458 0.011924340 -0.002069741 0.007068985 -0.005197119 -0.002162991 0.001112025 -0.006206901 0.005903460 0.005042254 0.005430025 0.005647485 -0.006593569 -0.003231948 0.007143836 0.000735207 -0.001555847 0.009478470 0.009122984 0.009856199 0.010654106 0.008625681 0.011864336 -0.000325011 -0.003346867 0.006299258 0.000079283 -0.004179200 0.001328203 -0.001244700 -0.001241182 -0.001479249 -0.001640994 -0.000723913 -0.001891884 -0.000174145 0.000526362 0.004436676 0.001010571 0.000797755 0.000737956 -0.000884908 -0.000172554 -0.001969237 -0.000614070 0.001784910 -0.000840275 0.000900747 -0.001164220 -0.000664509 0.001437340 0.000171614 -0.000624440 -0.001369081 -0.001050736 0.001730913 0.001532554 -0.002271702 0.006336950 -0.002418219 -0.003138574 -0.001069735 -0.001433988 -0.001254487 0.006188097 0.001805417 -0.005823779 -0.003738586 0.000972563 -0.002004763 -0.000204728 0.004131447 -0.016472996 0.003563871 0.029397387 0.006628397 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -767.252798703433 -767.252812624988 -0.000013921555 -767.252812407622 0.000000217366 -767.252813058463 -0.000000650841 -767.252813071826 -0.000000013363 -767.252813072917 -0.000000001091 -767.252813072970 -0.000000000053 -767.252813072980 -0.000000000010 -767.252813073 8 7.641249431420e+02 -3.028328538916e+03 8.842143599345e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 -88.072485 -13.978223 -9.923679 -9.923173 -9.922827 -9.890083 -9.889164 -9.888367 -9.887022 -9.886885 -7.674296 -5.697587 -5.692990 -5.682727 -0.823383 -0.742620 -0.711738 -0.665287 -0.657113 -0.609292 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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 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 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|26 H 1S|2S|27 H 1S|2S 0.74103 1.22739 0.97698 1.00979 1.07036 0.88359 1.80187 1.79008 1.80419 0.21113 0.21196 0.21087 0.73513 0.59815 0.76396 0.77797 0.41500 0.80596 1.15933 0.83099 0.82699 0.78458 0.93515 1.18582 0.92861 0.14805 0.39970 0.10855 1.17440 0.81414 0.73150 0.54538 0.79065 0.88358 0.89870 -0.00262 0.08389 0.14576 1.17430 0.81418 0.72327 0.63072 0.87153 0.90776 0.87665 0.09621 0.19138 0.15295 1.17432 0.81421 0.72378 0.62262 0.86882 0.87761 0.90630 0.08721 0.14346 0.18737 1.17431 0.81427 0.72283 0.62409 0.86264 0.87905 0.91069 0.08903 0.12962 0.18437 1.17431 0.81426 0.72259 0.62948 0.86066 0.90582 0.88556 0.08022 0.16191 0.15656 1.17431 0.81428 0.72364 0.62280 0.89458 0.86881 0.88819 0.15120 0.09832 0.14920 1.17435 0.81429 0.73356 0.59827 0.82791 0.91557 0.88103 0.00169 0.19420 0.15797 1.17439 0.81415 0.71839 0.79612 0.82177 0.92654 0.87270 0.10460 0.28066 0.19709 0.51716 0.27706 0.51259 0.31077 0.51322 0.26397 0.51645 0.27428 0.51210 0.31004 0.51506 0.28655 0.51326 0.29351 0.51290 0.29622 0.51464 0.28750 0.51512 0.28533 0.51332 0.29940 0.50605 0.25874 0.51325 0.30079 0.51349 0.25767 0.50836 0.21104 0.51086 0.24253 0.49458 0.41610 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 N C C C C C C C C H H H H H H H H H H H H H H H H H -0.035401 -0.307783 -0.065387 -0.438953 -0.405694 -0.390900 -0.391365 -0.385329 -0.298851 -0.706411 0.205784 0.176638 0.222810 0.209266 0.177862 0.198387 0.193225 0.190882 0.197856 0.199557 0.187277 0.235208 0.185961 0.228845 0.280592 0.246603 0.089320 0.00000 9.38268861e-01 -4.51285056e-01 4.20298995e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3848 -1.1471 1.0683 2.8538 -84.9874 -68.8388 -71.9403 2.9481 -5.1271 -1.3914 -9.7319 6.4167 3.3152 2.9481 -5.1271 -1.3914 197.5092 8.4365 55.9270 22.9955 0.1921 41.0593 45.4727 4.3374 11.9395 0.2798 -4301.2848 -402.2333 -385.4790 -236.6278 -382.1140 -218.0960 -100.3466 -284.6518 -116.0357 -630.2150 -729.7547 -127.1105 -31.5700 -69.2081 -77.4550 0 -767.2528131 9.034E-9 5.054E-5 -7.2354231,4.7706291,2.4647939,2.1918309,-3.8118704,-1.0344709 C01 [X(C8H17N1S1)] 0.9382689 -0.4512851 0.420299 @ 0.000097153 0.000079260 0.000105075 0.000081226 -0.000046578 -0.000115389 -0.000158679 0.000050136 0.000070355 0.000057735 0.000021285 -0.000009586 0.000053811 -0.000022488 -0.000010357 0.000000814 -0.000027635 0.000007312 -0.000013240 -0.000017514 0.000023875 -0.000017250 0.000006954 -0.000003948 0.000072675 0.000072037 0.000099834 -0.000169157 -0.000085502 -0.000222821 0.000010121 -0.000016538 -0.000004265 -0.000004738 0.000004680 -0.000000202 -0.000003555 -0.000001295 -0.000010633 -0.000026162 -0.000003130 0.000002672 -0.000013334 -0.000001319 0.000012083 0.000012999 0.000003079 -0.000002150 0.000004061 -0.000002961 -0.000006383 0.000004821 -0.000015877 -0.000003958 0.000006248 -0.000017609 0.000002682 0.000012224 -0.000012879 -0.000000908 -0.000002111 -0.000003005 0.000002930 -0.000012543 0.000009523 -0.000024467 -0.000007390 -0.000011473 0.000002123 0.000004045 -0.000011568 0.000016281 0.000013295 0.000030294 0.000037768 0.000009861 0.000035306 0.000034861 -0.000012928 -0.000015182 -0.000002785 142.15729999999996 AuxInfo=1/0/N:8,6,7,4,5,9,10,3,2,1/E:(2,3)(4,5)/rA:27SNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s1s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000258543 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H17NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.15729999999996 0 1 AuxInfo=1/0/N:8,6,7,4,5,9,10,3,2,1/E:(2,3)(4,5)/rA:27SNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s1s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15444.inp" -scrdir="/scratch/" chk=000258543-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000258543 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 14 12 12 12 12 12 12 12 12 1 1 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 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 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| 0.000264 0.000094 0.097363 0.023234 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.691613e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 612.7364505367 142 320 142 44 44 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 0 142.15729999999996 AuxInfo=1/0/N:8,6,7,4,5,9,10,3,2,1/E:(2,3)(4,5)/rA:27SNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s1s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.187219 0.000000 5.369225 1.485144 0.000000 6.613064 2.471740 1.546454 0.000000 5.917102 2.558590 1.556920 2.546887 0.000000 7.893776 3.858471 2.565018 1.547654 2.979617 0.000000 7.316439 3.914721 2.570772 2.983903 1.548627 2.549878 0.000000 8.269688 4.385275 3.006629 2.559389 2.553455 1.547486 1.546873 0.000000 2.868701 1.476944 2.528663 3.845721 3.150672 5.083335 4.577401 5.417173 0.000000 1.899100 2.464135 3.818724 4.877247 4.631400 6.264581 6.072850 6.785642 1.538752 0.000000 5.349606 2.095236 1.111433 2.165145 2.173040 2.809814 2.810112 3.377101 2.729735 3.985219 0.000000 6.868287 2.711637 2.175778 1.112290 2.822260 2.182154 3.397229 2.839913 4.143117 5.072239 3.081880 0.000000 6.581352 2.670301 2.172983 1.105826 3.500999 2.200610 3.986283 3.523715 4.038691 4.793460 2.482253 1.782475 0.000000 5.348234 2.819791 2.198485 3.509985 1.107728 3.989109 2.192788 3.515093 2.849352 4.372365 2.509072 3.829828 4.343964 0.000000 6.181435 2.794026 2.179766 2.813340 1.111661 3.378831 2.184787 2.824771 3.486248 4.831609 3.084999 2.632056 3.815924 1.784540 0.000000 8.767404 4.654747 3.519872 2.187494 3.982962 1.107237 3.513211 2.193896 5.985577 7.052004 3.817529 2.499943 2.541440 5.035038 4.200891 0.000000 7.944739 4.182969 2.847590 2.180409 3.397566 1.109839 2.830396 2.179475 5.248303 6.424839 2.638872 3.094852 2.509002 4.231585 4.068024 1.778482 0.000000 7.338187 4.229286 2.845318 3.391261 2.182880 2.827424 1.110234 2.180089 4.730092 6.221818 2.630530 4.075276 4.214181 2.510572 3.098634 3.839259 2.655259 0.000000 7.867778 4.738453 3.529979 3.992147 2.191811 3.514020 1.107421 2.194089 5.244705 6.762941 3.818483 4.228691 5.037125 2.526106 2.514926 4.360733 3.839704 1.778395 0.000000 9.247884 5.437387 4.011655 3.519426 3.516111 2.192455 2.192849 1.107279 6.421233 7.813288 4.201080 3.849007 4.367082 4.359954 3.837037 2.538299 2.499970 2.504473 2.536961 0.000000 8.537144 4.586365 3.415180 2.839718 2.828646 2.180491 2.179460 1.109991 5.687156 6.995488 4.061254 2.668574 3.852607 3.834897 2.646018 2.504407 3.092213 3.092646 2.506861 1.781167 0.000000 4.547140 1.030236 2.092926 2.666079 2.861209 4.125353 4.257335 4.564735 2.096549 2.776899 2.971668 2.463342 2.933709 3.241217 2.680624 4.780467 4.677396 4.792182 4.979861 5.663683 4.515318 0.000000 3.013270 2.187648 3.003687 4.391064 3.065488 5.523928 4.540184 5.556340 1.117908 2.179636 3.351685 4.539576 4.802119 2.508567 3.225796 6.463704 5.785885 4.805001 4.989331 6.553340 5.718294 2.490907 0.000000 3.040873 2.104077 2.651116 4.067663 3.280512 5.094451 4.485131 5.445516 1.106084 2.165937 2.391271 4.618194 4.221331 2.840801 3.919325 6.071089 5.029631 4.374882 5.186218 6.345814 5.915308 2.982591 1.782766 0.000000 2.429441 2.730912 3.999292 4.868295 5.096526 6.248339 6.424674 6.995801 2.181200 1.101235 3.991971 5.186119 4.544614 4.967220 5.411163 6.965312 6.295155 6.469026 7.237498 7.987097 7.294632 3.176733 3.096101 2.485019 0.000000 2.478886 2.738257 4.208646 5.072933 4.958909 6.551584 6.463681 7.052566 2.199836 1.103743 4.618578 5.030729 5.002177 4.815105 4.915516 7.242124 6.875071 6.780001 7.110642 8.128438 7.095311 2.628279 2.579134 3.098361 1.789735 0.000000 1.386756 4.366170 5.496052 6.808002 5.704575 8.057527 7.146781 8.195916 3.020401 2.467445 5.660989 6.918428 6.979502 5.030570 5.800136 8.959923 8.238011 7.302455 7.527462 9.187350 8.341788 4.541099 2.645066 3.407804 3.375829 2.705644 0.000000 C8H17NS 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 0 142.15729999999996 AuxInfo=1/0/N:8,6,7,4,5,9,10,3,2,1/E:(2,3)(4,5)/rA:27SNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s1s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.3086891 0.3602652 0.3361767 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= 4851 NPrTT= 23265 LenC2= 4499 LenP2D= 15232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.90D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 138 138 139 139 139 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -767.017534027704 -767.071332598743 -0.053798571040 -767.247597172338 -0.176264573595 -767.248358005918 -0.000760833580 -767.252837288950 -0.004479283032 -767.252904049587 -0.000066760637 -767.252914860677 -0.000010811091 -767.252883809296 0.000031051381 -767.252883890112 -0.000000080816 -767.252884001592 -0.000000111480 -767.252884044727 -0.000000043135 -767.252884046790 -0.000000002063 -767.252884046832 -0.000000000042 -767.252884046839 -0.000000000007 -767.252884047 14 7.641246337827e+02 -3.028328246300e+03 8.842142779338e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 402653184 MDV= 351025364 LenX= 351025364 LenY= 351004759 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= 10153 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016690. 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= 10153 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= 5.13D-15 1.19D-09 XBig12= 1.17D+02 3.02D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.13D-15 1.19D-09 XBig12= 7.30D+00 7.32D-01. 81 vectors produced by pass 2 Test12= 5.13D-15 1.19D-09 XBig12= 2.87D-02 1.50D-02. 81 vectors produced by pass 3 Test12= 5.13D-15 1.19D-09 XBig12= 4.19D-06 2.26D-04. 34 vectors produced by pass 4 Test12= 5.13D-15 1.19D-09 XBig12= 2.28D-10 1.62D-06. 3 vectors produced by pass 5 Test12= 5.13D-15 1.19D-09 XBig12= 1.23D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 361 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.657 6.665 98.669 -1.606 2.081 86.948 184.324 15.223 160.077 -7.188 4.210 156.279 (Enter /mnt/data/applications/G09/g09/l716.exe) PT833.100S 2018-02-22T01:52:24.000+01:00 -88.07248 -13.97823 -9.92368 -9.92317 -9.92284 -9.89009 -9.88917 -9.88838 -9.88703 -9.88689 -7.67429 -5.69759 -5.69299 -5.68272 -0.82339 -0.74263 -0.71174 -0.66529 -0.65711 -0.60929 -0.55031 -0.53749 -0.53382 -0.49659 -0.43959 -0.42065 -0.41139 -0.39227 -0.38719 -0.37567 -0.36924 -0.35008 -0.33251 -0.32838 -0.32411 -0.31193 -0.29628 -0.29620 -0.28410 -0.27399 -0.26584 -0.25803 -0.19704 -0.16702 0.00706 0.02426 0.07245 0.08974 0.09774 0.10278 0.11087 0.11445 0.11816 0.13660 0.14286 0.14814 0.15260 0.16900 0.17740 0.18107 0.18782 0.19085 0.19482 0.19933 0.20110 0.21320 0.21526 0.22261 0.22982 0.24703 0.24852 0.28215 0.28551 0.28926 0.30089 0.31308 0.32104 0.33795 0.34464 0.35091 0.36519 0.37619 0.38313 0.40775 0.42977 0.43630 0.45819 0.47086 0.48635 0.49201 0.50211 0.51103 0.52512 0.55683 0.57095 0.58176 0.65377 0.69709 0.71348 0.74160 0.76733 0.79957 0.82126 0.87098 0.90012 0.92870 0.94640 0.96051 0.97288 1.00257 1.00497 1.02105 1.05471 1.06929 1.09510 1.10779 1.11403 1.13308 1.15487 1.17755 1.18464 1.19385 1.22403 1.24619 1.32769 1.40030 1.44700 1.62204 5.12267 5.15532 5.15800 7.33519 22.46238 22.52763 22.59453 22.60286 22.62650 22.66778 22.67354 22.68910 31.54359 191.55985 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 N C C C C C C C C H H H H H H H H H H H H H H H H H -0.035436 -0.307801 -0.065364 -0.439094 -0.405623 -0.390840 -0.391546 -0.385303 -0.298849 -0.706313 0.205751 0.176688 0.222818 0.209243 0.177878 0.198384 0.193252 0.190935 0.197882 0.199549 0.187298 0.235213 0.185955 0.228844 0.280573 0.246582 0.089322 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 0.053886 -0.072588 0.140387 -0.039588 -0.018502 0.000796 -0.002729 0.001544 0.115951 -0.179157 0.00000 -9.11880955e-01 2.73032379e-01 5.95507042e-01 1.39656592e+02 6.66450043e+00 9.86690132e+01 -1.60620212e+00 2.08115290e+00 8.69480329e+01 0.0018 0.0019 0.0033 5.7855 13.9326 29.5829 48.7385 60.3623 73.7209 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 47.3917 60.1077 73.4216 125.1075 187.3153 210.2591 229.7974 237.3615 246.8019 323.6660 391.3656 433.0017 454.0502 462.0032 544.8810 633.1710 688.2553 744.3369 780.2761 788.7346 834.3600 843.7490 879.7644 892.9792 918.5078 959.3920 1023.9099 1044.0138 1046.8215 1056.7450 1073.3733 1079.1649 1113.8183 1129.4811 1141.3214 1180.7442 1196.1821 1237.6997 1250.2880 1255.7743 1259.4326 1280.3454 1305.3062 1308.4715 1330.0399 1334.7637 1339.2373 1339.9778 1353.1096 1369.2635 1444.3014 1453.2888 1458.3477 1463.0746 1464.2728 1471.4453 1478.0885 1481.5775 2435.7535 2875.8816 2946.9542 2950.3748 2964.7887 2965.0580 2965.7819 2968.3487 3022.0765 3026.6312 3026.8335 3029.1561 3036.9676 3037.9587 3046.0767 3115.6216 3425.0401 4.2208 2.3524 2.9124 2.7561 2.4787 1.1641 1.8529 4.9993 3.0706 1.7962 2.9027 3.0617 2.2856 2.4532 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