Gaussian 09 GINC-KIMIK2074 CBGUSER 000268909 EM64L-G09RevD.01 28-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 184.17079999999993 0 1 AuxInfo=1/0/N:7,13,5,4,12,11,6,10,8,9,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.1/rA:27SOO1CCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s1;s2s3s8;s1;s8;s10s11;s10;s4;s4;s5;s5;s6;s6;s7;s7;s7;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3677.inp" -scrdir="/scratch/" chk=000268909.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 000268909 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 11 11 12 13 13 13 8 10 6 9 9 5 6 14 15 7 16 17 18 19 20 21 22 9 11 12 13 12 23 24 25 26 27 1.7365 1.7477 1.4691 1.3794 1.2119 1.5335 1.524 1.1087 1.1087 1.5264 1.1084 1.1084 1.103 1.103 1.0963 1.0963 1.0962 1.4523 1.3702 1.3695 1.4686 1.4357 1.0853 1.0809 1.1032 1.1023 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 5 5 5 6 6 14 4 4 4 7 7 16 2 2 2 4 4 18 5 5 5 20 20 21 1 1 9 2 2 3 1 1 12 8 8 12 10 10 11 10 10 10 25 25 26 1 2 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 10 9 6 14 15 14 15 15 7 16 17 16 17 17 4 18 19 18 19 19 20 21 22 21 22 22 9 11 11 3 8 8 12 13 13 12 23 23 11 24 24 25 26 27 26 27 27 92.3926 116.2789 110.8766 110.5878 110.5868 109.7491 109.7438 105.1444 111.4398 109.974 109.9753 109.6822 109.6836 105.9369 103.2956 107.8621 107.8579 113.7821 113.7817 109.7465 111.6873 111.6895 111.1367 107.3533 107.3695 107.3675 118.6342 110.8489 130.5169 121.3572 110.4576 128.1852 110.3745 119.6889 129.9366 113.0569 124.1047 122.8383 113.3271 124.749 121.9238 112.0629 112.1088 112.0799 106.6629 106.8853 106.6625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 9 9 9 6 6 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 11 11 1 1 9 9 1 1 13 13 1 1 1 12 12 12 8 8 23 23 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 8 8 10 10 6 6 6 9 9 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 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 9 11 12 13 4 18 19 3 8 7 16 17 7 16 17 7 16 17 2 18 19 2 18 19 2 18 19 20 21 22 20 21 22 20 21 22 2 3 2 3 12 23 12 23 11 24 11 24 25 26 27 25 26 27 10 24 10 24 179.9998 0.0 0.0001 -179.9921 179.9629 59.1988 -59.2755 -0.0018 179.9982 -179.9779 58.1699 -58.1231 -58.0008 -179.8529 63.854 58.0524 -63.7998 179.9072 -179.8833 -63.2321 63.4707 57.6507 174.3019 -58.9953 -57.4223 59.2289 -174.0683 -60.1811 60.0584 179.9381 61.8398 -177.9207 -58.041 177.7954 -61.9651 57.9146 179.9993 -0.0007 -0.001 179.999 -0.0001 180.0 -179.9998 0.0002 -0.0002 179.9998 179.991 -0.0091 60.2902 -179.8023 -59.8834 -119.7003 0.2072 120.1262 0.0002 -179.9998 -179.9999 0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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= 6105 NPrTT= 30204 LenC2= 5315 LenP2D= 17236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.41D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00323 0.00417 0.00449 0.00776 0.01181 0.01397 0.01563 0.01581 0.01627 0.01776 0.01965 0.01985 0.02106 0.02226 0.03549 0.03647 0.04840 0.04853 0.05310 0.05513 0.05561 0.05690 0.07335 0.07544 0.08128 0.08321 0.11069 0.12087 0.12182 0.13513 0.13594 0.16000 0.16000 0.16000 0.16000 0.16005 0.16080 0.16105 0.21600 0.21899 0.22618 0.22696 0.23599 0.24554 0.24995 0.25000 0.25320 0.26105 0.27490 0.29407 0.29882 0.30562 0.31175 0.32735 0.32766 0.32773 0.32826 0.33325 0.33332 0.33351 0.33398 0.33432 0.34097 0.34110 0.34141 0.35358 0.35868 0.35894 0.37059 0.37829 0.39204 0.47675 0.50030 0.51204 0.92045 RFO step: Lambda=-1.42292223D-06. 1 2 3 0.00184028 0.00000267 0.00000000 0.00000149 0.00000022 0.00000022 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 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 3.41465 3.41307 2.81999 2.65336 2.37904 2.92393 2.88952 2.09225 2.09222 2.91741 2.09560 2.09556 2.09056 2.09054 2.09050 2.09055 2.08863 2.76983 2.63154 2.63360 2.84014 2.71223 2.06267 2.06558 2.09000 2.08516 2.08996 1.57404 2.01271 1.94968 1.91624 1.91620 1.90656 1.90623 1.86704 1.96156 1.91069 1.91086 1.91061 1.91082 1.85633 1.86911 1.89509 1.89501 1.95897 1.95909 1.88482 1.93725 1.93751 1.94331 1.87917 1.88202 1.88195 2.08160 1.94224 2.25934 2.15077 1.93874 2.19368 1.93662 2.09943 2.24713 1.98121 2.12608 2.17589 1.99066 2.13541 2.15712 1.95198 1.91731 1.95208 1.88305 1.87354 1.88308 3.14156 -0.00003 -0.00002 -3.14137 3.13696 1.01799 -1.02716 -0.00104 3.14140 3.13962 1.01255 -1.01611 -1.02571 3.13041 1.10175 1.02221 -1.10487 -3.13352 -3.14128 -1.06310 1.06375 1.01845 3.09663 -1.05971 -1.01810 1.06008 -3.09626 -1.04471 1.04469 -3.14155 1.08241 -3.11138 -1.01443 3.11099 -1.08280 1.01415 3.13999 -0.00073 -0.00160 3.14087 0.00007 3.14158 -3.14152 -0.00001 0.00007 -3.14155 3.14139 -0.00023 1.05397 -3.13875 -1.04820 -2.08733 0.00313 2.09369 -0.00010 3.14153 3.14158 0.00002 0.00007 0.00002 0.00000 -0.00042 -0.00007 0.00003 -0.00024 -0.00002 -0.00002 -0.00006 -0.00001 -0.00001 -0.00002 -0.00001 -0.00005 -0.00005 -0.00007 -0.00045 -0.00011 -0.00009 -0.00005 -0.00007 0.00002 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 0.00017 -0.00012 0.00003 0.00003 0.00005 0.00005 -0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00003 0.00000 -0.00013 0.00001 0.00000 0.00006 0.00005 0.00001 0.00003 0.00004 -0.00004 -0.00002 0.00000 -0.00001 -0.00019 -0.00001 0.00021 -0.00003 -0.00002 0.00004 0.00001 -0.00011 0.00011 0.00004 -0.00011 0.00007 0.00001 -0.00005 0.00004 0.00000 0.00009 0.00000 -0.00005 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00001 -0.00004 0.00005 -0.00001 -0.00006 0.00003 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00002 0.00002 -0.00003 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00049 0.00041 0.00015 -0.00002 0.00021 0.00022 0.00004 -0.00006 -0.00006 0.00008 -0.00003 -0.00003 -0.00003 -0.00003 -0.00008 -0.00008 -0.00006 -0.00043 -0.00019 -0.00020 0.00003 -0.00024 0.00003 -0.00004 -0.00009 -0.00003 -0.00009 -0.00016 0.00013 -0.00012 -0.00009 -0.00009 0.00011 0.00011 0.00009 0.00008 0.00001 0.00001 -0.00007 -0.00007 0.00004 0.00016 -0.00010 -0.00011 0.00010 0.00010 -0.00017 -0.00006 -0.00005 0.00006 -0.00001 0.00003 0.00003 -0.00003 -0.00007 0.00011 -0.00026 0.00034 -0.00008 -0.00003 0.00007 -0.00003 0.00014 -0.00047 0.00033 0.00013 -0.00043 0.00030 -0.00018 -0.00022 -0.00018 0.00022 0.00018 0.00022 -0.00001 -0.00001 0.00000 0.00000 -0.00014 -0.00030 0.00001 -0.00004 0.00002 -0.00009 -0.00006 -0.00011 -0.00009 -0.00006 -0.00011 -0.00008 -0.00005 -0.00010 -0.00006 -0.00002 -0.00009 0.00005 0.00009 0.00002 -0.00018 -0.00014 -0.00021 0.00006 -0.00002 0.00002 0.00008 0.00000 0.00004 0.00005 -0.00004 0.00001 -0.00007 0.00000 -0.00007 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00014 -0.00004 -0.00002 -0.00085 -0.00010 0.00003 -0.00087 -0.00003 -0.00003 -0.00021 -0.00001 -0.00002 -0.00004 -0.00002 -0.00009 -0.00008 -0.00015 -0.00098 -0.00008 -0.00002 -0.00007 -0.00006 0.00005 -0.00007 -0.00009 -0.00010 -0.00009 -0.00007 0.00063 -0.00052 0.00010 0.00009 0.00025 0.00019 -0.00009 -0.00027 -0.00020 -0.00020 0.00024 0.00030 0.00016 -0.00085 -0.00031 -0.00033 0.00037 0.00035 0.00069 0.00025 0.00034 -0.00036 0.00003 -0.00013 -0.00014 -0.00079 -0.00001 0.00080 0.00009 -0.00026 0.00017 0.00008 -0.00052 0.00044 0.00006 -0.00043 0.00037 -0.00005 -0.00010 0.00015 0.00011 0.00073 0.00011 -0.00042 -0.00017 -0.00042 0.00008 0.00022 -0.00018 -0.00021 -0.00189 -0.00167 -0.00215 0.00120 -0.00169 -0.00107 -0.00105 -0.00101 -0.00103 -0.00101 -0.00097 -0.00102 -0.00101 -0.00097 -0.00054 -0.00125 0.00019 -0.00050 -0.00121 0.00023 -0.00064 -0.00135 0.00010 -0.00016 0.00027 0.00007 -0.00043 0.00000 -0.00020 0.00007 0.00050 0.00030 0.00124 -0.00174 0.00106 -0.00192 -0.00021 -0.00009 -0.00005 0.00008 0.00010 0.00005 0.00012 0.00008 -0.00030 -0.00027 -0.00024 -0.00033 -0.00029 -0.00027 0.00007 0.00013 -0.00006 -0.00001 0.00063 0.00037 0.00013 -0.00087 0.00010 0.00025 -0.00083 -0.00009 -0.00009 -0.00013 -0.00004 -0.00005 -0.00007 -0.00005 -0.00017 -0.00015 -0.00021 -0.00141 -0.00027 -0.00022 -0.00005 -0.00031 0.00008 -0.00012 -0.00018 -0.00013 -0.00017 -0.00023 0.00076 -0.00064 0.00001 0.00000 0.00036 0.00030 0.00000 -0.00019 -0.00019 -0.00020 0.00017 0.00023 0.00020 -0.00069 -0.00041 -0.00043 0.00047 0.00045 0.00052 0.00020 0.00029 -0.00030 0.00002 -0.00010 -0.00012 -0.00082 -0.00008 0.00090 -0.00017 0.00008 0.00009 0.00004 -0.00045 0.00041 0.00020 -0.00090 0.00070 0.00007 -0.00052 0.00045 -0.00006 0.00050 -0.00007 -0.00020 0.00001 -0.00020 0.00007 0.00022 -0.00018 -0.00020 -0.00203 -0.00197 -0.00213 0.00116 -0.00167 -0.00115 -0.00111 -0.00112 -0.00111 -0.00107 -0.00108 -0.00111 -0.00106 -0.00108 -0.00061 -0.00127 0.00010 -0.00045 -0.00111 0.00026 -0.00083 -0.00149 -0.00012 -0.00010 0.00025 0.00009 -0.00035 0.00000 -0.00016 0.00011 0.00046 0.00031 0.00117 -0.00174 0.00099 -0.00192 -0.00021 -0.00009 -0.00004 0.00008 0.00010 0.00005 0.00013 0.00008 -0.00034 -0.00029 -0.00025 -0.00037 -0.00032 -0.00028 0.00007 0.00012 -0.00005 -0.00001 3.41528 3.41344 2.82012 2.65250 2.37915 2.92417 2.88869 2.09215 2.09213 2.91728 2.09556 2.09551 2.09048 2.09049 2.09033 2.09039 2.08842 2.76842 2.63127 2.63338 2.84009 2.71192 2.06275 2.06546 2.08982 2.08503 2.08978 1.57381 2.01347 1.94904 1.91625 1.91620 1.90692 1.90653 1.86704 1.96137 1.91050 1.91066 1.91077 1.91105 1.85653 1.86842 1.89468 1.89458 1.95944 1.95955 1.88535 1.93745 1.93780 1.94301 1.87920 1.88192 1.88184 2.08078 1.94216 2.26024 2.15060 1.93882 2.19377 1.93667 2.09898 2.24754 1.98141 2.12518 2.17660 1.99073 2.13488 2.15757 1.95192 1.91781 1.95201 1.88286 1.87354 1.88287 -3.14155 0.00019 -0.00020 -3.14158 3.13492 1.01602 -1.02929 0.00012 3.13973 3.13847 1.01144 -1.01723 -1.02682 3.12934 1.10067 1.02110 -1.10593 -3.13460 3.14130 -1.06437 1.06385 1.01800 3.09552 -1.05945 -1.01893 1.05859 -3.09638 -1.04481 1.04494 -3.14146 1.08206 -3.11138 -1.01459 3.11110 -1.08233 1.01445 3.14116 -0.00247 -0.00061 3.13894 -0.00013 3.14150 -3.14156 0.00007 0.00017 -3.14150 3.14152 -0.00015 1.05363 -3.13904 -1.04845 -2.08770 0.00282 2.09341 -0.00002 -3.14154 3.14153 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000450 0.000075 0.006049 0.001841 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.568398e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 11 11 12 13 13 13 8 10 6 9 9 5 6 14 15 7 16 17 18 19 20 21 22 9 11 12 13 12 23 24 25 26 27 1.807 1.8061 1.4923 1.4041 1.2589 1.5473 1.5291 1.1072 1.1072 1.5438 1.1089 1.1089 1.1063 1.1063 1.1062 1.1063 1.1053 1.4657 1.3926 1.3936 1.5029 1.4352 1.0915 1.0931 1.106 1.1034 1.106 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 6 5 5 5 6 6 14 4 4 4 7 7 16 2 2 2 4 4 18 5 5 5 20 20 21 1 1 9 2 2 3 1 1 12 8 8 12 10 10 11 10 10 10 25 25 26 1 2 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 10 9 6 14 15 14 15 15 7 16 17 16 17 17 4 18 19 18 19 19 20 21 22 21 22 22 9 11 11 3 8 8 12 13 13 12 23 23 11 24 24 25 26 27 26 27 27 90.1858 115.3196 111.7082 109.7925 109.7902 109.2379 109.219 106.9733 112.389 109.4746 109.4842 109.4696 109.4817 106.36 107.0919 108.5806 108.5761 112.2407 112.2477 107.9923 110.9964 111.0114 111.3434 107.6688 107.8316 107.8281 119.267 111.2822 129.4508 123.2301 111.0815 125.6884 110.9604 120.2886 128.7509 113.5152 121.8153 124.6695 114.0564 122.3499 123.5937 111.8404 109.8535 111.8458 107.8909 107.3457 107.8923 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 10 10 8 8 9 9 9 6 6 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 11 11 1 1 9 9 1 1 13 13 1 1 1 12 12 12 8 8 23 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 8 8 10 10 6 6 6 9 9 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 11 11 11 11 12 12 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0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 184.17079999999993 AuxInfo=1/0/N:7,13,5,4,12,11,6,10,8,9,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.1/rA:27SOO1CCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s1;s2s3s8;s1;s8;s10s11;s10;s4;s4;s5;s5;s6;s6;s7;s7;s7;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.947995 0.000000 3.087051 2.260777 0.000000 6.295381 2.347444 4.145877 0.000000 7.640119 3.740851 5.144975 1.533489 0.000000 5.164395 1.469088 2.675366 1.523978 2.517878 0.000000 8.822310 4.874547 6.550564 2.528344 1.526367 3.877205 0.000000 1.736536 2.326388 2.398753 4.651295 6.066951 3.689135 7.162911 0.000000 2.746239 1.379355 1.211910 3.647490 4.913726 2.419747 6.166377 1.452291 0.000000 1.747663 4.791823 4.605616 7.045896 8.515375 6.196577 9.502980 2.514612 3.924616 0.000000 2.566489 2.835708 3.679097 4.874456 6.391327 4.304713 7.251186 1.370245 2.563671 2.343885 0.000000 2.568356 4.249120 4.727272 6.304789 7.825037 5.716278 8.651501 2.340853 3.761955 1.369509 1.435662 0.000000 2.784512 6.247097 5.850846 8.513459 9.977986 7.633041 10.970930 3.943985 5.307338 1.468590 3.778043 2.571869 0.000000 6.353765 2.556988 4.525730 1.108715 2.185536 2.166480 2.773037 4.675251 3.872250 6.936340 4.707259 6.094941 8.393444 0.000000 6.351133 2.554953 4.524391 1.108738 2.185539 2.166429 2.773435 4.672534 3.870228 6.933262 4.704104 6.091695 8.390373 1.760923 0.000000 7.818770 4.067038 5.171717 2.177446 1.108371 2.752459 2.167459 6.333266 5.100233 8.804135 6.779541 8.204396 10.248314 3.102231 2.550831 0.000000 7.820601 4.068105 5.172371 2.177457 1.108365 2.752103 2.167472 6.335048 5.101423 8.806397 6.781673 8.206758 10.250654 2.551211 3.102248 1.769629 0.000000 5.312857 2.090196 2.629090 2.212439 2.845267 1.103016 4.258368 4.004991 2.673824 6.477100 4.764445 6.122527 7.870640 3.113745 2.553667 2.626865 3.176030 0.000000 5.313347 2.090136 2.630096 2.212427 2.847148 1.103007 4.259402 4.005226 2.674313 6.477293 4.764326 6.122463 7.870846 2.552282 3.113564 3.179461 2.628682 1.804265 0.000000 8.919209 5.029269 6.841043 2.799849 2.183651 4.210727 1.096275 7.234037 6.351826 9.481347 7.198970 8.560198 10.938035 3.133940 2.590763 2.536817 3.092500 4.478921 4.822261 0.000000 8.919745 5.029093 6.840956 2.798918 2.183680 4.209899 1.096276 7.234428 6.351883 9.482102 7.199520 8.560949 10.938876 2.589294 3.133096 3.092541 2.537676 4.820649 4.478575 1.766510 0.000000 9.761126 5.822418 7.320815 3.487530 2.176731 4.687983 1.096203 8.137531 7.059402 10.522185 8.299106 9.709911 11.990727 3.784079 3.784881 2.504348 2.503569 4.948712 4.949979 1.766635 1.766613 0.000000 3.619560 2.658675 4.136140 4.284629 5.817580 4.050279 6.502995 2.173264 2.929497 3.360538 1.085285 2.220090 4.742897 4.014478 4.011230 6.293537 6.295665 4.625637 4.625251 6.387789 6.388274 7.579570 0.000000 3.621095 5.014693 5.747779 6.872407 8.405865 6.477397 9.082899 3.349043 4.719330 2.175203 2.206977 1.080931 2.938014 6.570651 6.567307 8.841899 8.844423 6.936313 6.936102 8.917977 8.918827 10.165403 2.595774 0.000000 3.060467 6.681245 6.078689 8.969639 10.401028 8.015220 11.444597 4.387887 5.660277 2.142653 4.384560 3.292599 1.103206 8.796582 8.969650 10.709734 10.564261 8.301991 8.106981 11.506022 11.369693 12.443773 5.370667 3.698448 0.000000 3.742500 6.847621 6.733501 9.019175 10.522484 8.283775 11.404388 4.632676 6.060890 2.142511 4.155912 2.762752 1.102296 8.823388 8.819467 10.846075 10.849166 8.580720 8.581539 11.310874 11.312358 12.454995 4.973544 2.698881 1.769042 0.000000 3.057596 6.680964 6.076207 8.969686 10.400296 8.014527 11.444531 4.387214 5.658953 2.142840 4.385836 3.294875 1.103178 8.972865 8.794621 10.561027 10.710419 8.106027 8.300790 11.369497 11.506883 12.443404 5.372619 3.702219 1.772303 1.769015 0.000000 2.2663786 0.2435362 0.2214354 -9.94306 -9.93486 -9.91576 -9.91026 -9.90956 -9.89403 -9.89362 -9.87951 -7.72263 -5.74427 -5.73884 -5.73424 -1.02065 -0.93728 -0.83578 -0.73386 -0.71809 -0.68511 -0.67447 -0.63784 -0.58633 -0.54937 -0.52520 -0.50402 -0.48713 -0.46627 -0.44320 -0.41374 -0.40675 -0.39886 -0.39491 -0.38479 -0.37790 -0.37136 -0.35865 -0.35331 -0.33669 -0.32969 -0.31446 -0.31037 -0.30753 -0.29749 -0.29036 -0.28251 -0.25105 -0.23254 -0.22616 -0.21581 -0.07915 -0.00182 0.01297 0.05707 0.05716 0.07798 0.09020 0.09424 0.09606 0.11767 0.12414 0.13694 0.14403 0.14892 0.15317 0.16587 0.16806 0.17708 0.18030 0.18390 0.18996 0.19824 0.21087 0.21852 0.23229 0.23964 0.24141 0.24422 0.25570 0.26547 0.26835 0.27562 0.28156 0.29985 0.30051 0.30906 0.31627 0.32550 0.33046 0.35518 0.35819 0.36775 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132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.11807 -18.79061 -18.75134 -10.02338 -9.94619 -9.94306 -9.93486 -9.91576 -9.91026 -9.90956 -9.89403 -9.89362 -9.87951 -7.72263 -5.74427 -5.73884 -5.73424 -1.02065 -0.93728 -0.83578 -0.73386 -0.71809 -0.68511 -0.67447 -0.63784 -0.58633 -0.54937 -0.52520 -0.50402 -0.48713 -0.46627 -0.44320 -0.41374 -0.40675 -0.39886 -0.39491 -0.38479 -0.37790 -0.37136 -0.35865 -0.35331 -0.33669 -0.32969 -0.31446 -0.31037 -0.30753 -0.29749 -0.29036 -0.28251 -0.25105 -0.23254 -0.22616 -0.21581 -0.07915 -0.00182 0.01297 0.05707 0.05716 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0.73314 0.80287 0.27612 0.49492 0.81091 1.13234 0.85932 0.94774 0.88738 0.97943 1.19513 1.26620 0.15071 0.38149 0.46506 1.13244 0.85923 0.97156 0.83952 1.30664 1.07760 1.02943 0.43366 0.20177 0.37554 1.17427 0.81422 0.72636 0.60823 0.86687 0.87406 0.93015 0.06084 0.11504 0.19576 1.17427 0.81431 0.72407 0.59970 0.85896 0.88521 0.92040 0.06261 0.12080 0.18904 1.17443 0.81412 0.75098 0.61209 0.70318 0.90651 0.97601 0.00498 0.09492 0.23042 1.17422 0.81435 0.72641 0.67467 0.90560 0.89041 0.92388 0.19220 0.16869 0.23089 1.17424 0.81391 0.74267 0.65411 0.86233 0.92091 0.87892 -0.04997 0.01654 0.31187 1.17447 0.81387 0.80316 0.13332 0.87523 0.87149 0.76389 -0.00979 0.11893 0.14351 1.17438 0.81403 0.76182 0.48458 0.93097 0.86450 0.80879 -0.06765 -0.04784 0.29427 1.17438 0.81405 0.75640 0.50720 0.93478 0.92139 0.76321 0.11358 0.05104 0.20751 1.17435 0.81415 0.75288 0.46846 0.89802 0.93772 0.80466 0.05840 0.14050 0.24151 1.17414 0.81436 0.72201 0.71855 0.87425 0.94557 0.93677 0.12945 0.25217 0.20256 0.51127 0.27975 0.51124 0.27976 0.51398 0.28765 0.51398 0.28769 0.51422 0.25867 0.51423 0.25861 0.51462 0.27052 0.51461 0.27054 0.51503 0.26418 0.51197 0.20716 0.51712 0.21964 0.50681 0.24764 0.50820 0.24851 0.50683 0.24770 -0.5918 -2.8030 0.0127 2.8649 -63.3912 -89.9284 -86.0207 4.4469 -0.0081 0.0258 16.3889 -10.1483 -6.2406 4.4469 -0.0081 0.0258 -38.3705 -45.3966 0.3675 3.2232 -8.5815 0.0811 15.8218 -0.4445 0.3439 0.0460 -5308.4106 -679.7690 -123.2900 135.8471 -2.4087 99.2362 1.6092 -2.2894 1.3600 -1057.3620 -992.3344 -128.6853 0.4154 -1.0812 13.2069 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 0 184.17079999999993 AuxInfo=1/0/N:7,13,5,4,12,11,6,10,8,9,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.1/rA:27SOO1CCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s1;s2s3s8;s1;s8;s10s11;s10;s4;s4;s5;s5;s6;s6;s7;s7;s7;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.059272 0.000000 3.132887 2.343882 0.000000 6.485611 2.430267 4.246212 0.000000 7.804631 3.827973 5.214132 1.547275 0.000000 5.276013 1.492275 2.748165 1.529068 2.546035 0.000000 9.053712 4.998381 6.659880 2.568493 1.543826 3.925083 0.000000 1.806955 2.366516 2.426161 4.786256 6.189141 3.739259 7.347980 0.000000 2.828971 1.404099 1.258935 3.730893 4.983477 2.447562 6.281975 1.465733 0.000000 1.806120 4.866433 4.673227 7.226934 8.688261 6.288496 9.749295 2.558969 3.989162 0.000000 2.651588 2.865270 3.730693 5.030923 6.549871 4.357513 7.483299 1.392552 2.584856 2.373375 0.000000 2.646723 4.282157 4.779114 6.461090 7.983976 5.771449 8.889488 2.365173 3.792363 1.393642 1.435250 0.000000 2.873850 6.362533 5.971570 8.729784 10.187515 7.769357 11.250842 4.030407 5.422209 1.502935 3.832350 2.612120 0.000000 6.584393 2.646314 4.645957 1.107170 2.186331 2.163214 2.807486 4.845407 3.977471 7.158055 4.902765 6.292858 8.647747 0.000000 6.579963 2.645851 4.641005 1.107157 2.186292 2.162960 2.805861 4.843025 3.974389 7.155506 4.903011 6.292467 8.644759 1.779695 0.000000 7.942125 4.135698 5.207972 2.183553 1.108945 2.775038 2.180462 6.421625 5.142521 8.941166 6.906268 8.330255 10.423583 3.099886 2.540131 0.000000 7.947271 4.137037 5.214469 2.183661 1.108922 2.776797 2.180601 6.424593 5.146430 8.944204 6.906723 8.331167 10.427095 2.539113 3.099933 1.775452 0.000000 5.415512 2.121977 2.684451 2.200547 2.834546 1.106274 4.269439 4.053875 2.700396 6.572395 4.823092 6.184963 8.014127 3.102901 2.537997 2.608425 3.161424 0.000000 5.420204 2.121913 2.692270 2.200627 2.834942 1.106266 4.270929 4.056030 2.704175 6.574517 4.822233 6.184750 8.016701 2.538253 3.102758 3.159301 2.610778 1.789896 0.000000 9.168108 5.150480 6.958539 2.833391 2.197967 4.250078 1.106245 7.431615 6.473338 9.744693 7.445433 8.815730 11.233618 3.169930 2.618554 2.545935 3.107135 4.486793 4.831639 0.000000 9.172835 5.151764 6.963767 2.833621 2.198175 4.251509 1.106270 7.434397 6.476722 9.747657 7.445965 8.816691 11.237056 2.620557 3.167562 3.107201 2.546487 4.831598 4.490387 1.786196 0.000000 9.972741 5.945765 7.410838 3.532775 2.201600 4.741551 1.105256 8.310874 7.164569 10.757682 8.525988 9.942660 12.260612 3.823058 3.821850 2.525590 2.525662 4.959949 4.961368 1.787229 1.787210 0.000000 3.701775 2.629357 4.157332 4.407055 5.953863 4.052191 6.722438 2.175602 2.906518 3.405428 1.091517 2.243579 4.810482 4.179507 4.182590 6.399470 6.397697 4.637225 4.633918 6.624315 6.622635 7.797801 0.000000 3.701457 5.067895 5.820475 7.061258 8.606055 6.555517 9.370941 3.394431 4.769460 2.183403 2.234001 1.093058 2.929840 6.802559 6.803471 9.009256 9.008898 7.022528 7.021076 9.225867 9.225553 10.452560 2.660970 0.000000 3.144255 6.810795 6.212077 9.194999 10.617250 8.166671 11.728239 4.480697 5.789015 2.172274 4.442926 3.332126 1.105981 9.059644 9.229733 10.891036 10.748793 8.458525 8.270836 11.803952 11.672224 12.716017 5.440202 3.690733 0.000000 3.810886 6.895767 6.811419 9.172972 10.676520 8.355322 11.631490 4.668886 6.119640 2.145407 4.150288 2.750446 1.103420 9.015070 9.012557 10.968684 10.971535 8.664526 8.666517 11.554132 11.556968 12.676200 4.982372 2.629427 1.786206 0.000000 3.141776 6.810159 6.210321 9.193134 10.615217 8.165804 11.725103 4.480181 5.788035 2.172323 4.444016 3.334018 1.105958 9.230903 9.054141 10.743158 10.893351 8.267308 8.460955 11.664809 11.804294 12.712885 5.441851 3.693910 1.782042 1.786203 0.000000 2.2519872 0.2322691 0.2119674 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= 160 160 160 160 160 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 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= 6105 NPrTT= 30204 LenC2= 5264 LenP2D= 17025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.54D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 159 159 159 159 159 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -936.786159859877 -936.810934074244 -0.024774214367 -937.100465980229 -0.289531905984 -937.076041539074 0.024424441155 -937.164691250099 -0.088649711025 -937.176867234478 -0.012175984379 -937.177782650642 -0.000915416163 -937.177865185820 -0.000082535178 -937.177882034559 -0.000016848739 -937.177758152762 0.000123881796 -937.177758295510 -0.000000142748 -937.177758249123 0.000000046387 -937.177758371607 -0.000000122484 -937.177758390315 -0.000000018708 -937.177758391129 -0.000000000813 -937.177758391259 -0.000000000131 -937.177758391242 0.000000000018 -937.177758391 17 9.342691593301e+02 -3.908787331075e+03 1.184561790202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.32815701e-01 -1.10280074e+00 5.00254317e-03 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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016543160 0.043171931 -0.000205201 -0.001919335 -0.018781639 0.000078787 -0.001336249 0.072477088 -0.000340176 0.002701423 0.002178685 0.000010162 0.001324250 0.002109027 -0.000021909 -0.002422147 -0.007910513 0.000027726 0.006461564 -0.000507576 0.000024702 0.013814295 0.003033700 -0.000010466 -0.000276935 -0.053428043 0.000246919 -0.005225537 -0.003187204 0.000038696 -0.002744797 -0.023534410 0.000102770 0.017579860 -0.014477093 0.000073578 -0.022325828 -0.000841024 -0.000020935 0.000387613 0.002904728 -0.000996861 0.000389885 0.002932288 0.000965205 -0.000504634 -0.000052056 0.000636951 -0.000499920 -0.000061929 -0.000644498 0.004152912 0.002263583 0.000153323 0.004169352 0.002263915 -0.000166487 -0.001682299 -0.003111196 0.005474974 -0.001658365 -0.003163486 -0.005458699 0.006280751 0.001363508 0.000007987 0.004727578 -0.000519122 0.000006122 -0.005107683 -0.006646148 0.000032024 -0.000916284 0.001622865 -0.001585485 0.002075890 -0.001749211 0.000011151 -0.000902202 0.001649333 0.001559640 0.072477088 0.012596778 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -937.189976383652 -937.190015949183 -0.000039565531 -937.189991701080 0.000024248103 -937.190024416476 -0.000032715396 -937.189985376544 0.000039039932 -937.189984864875 0.000000511669 -937.189985516154 -0.000000651279 -937.189985628030 -0.000000111876 -937.189985649147 -0.000000021117 -937.189985649541 -0.000000000394 -937.189985649644 -0.000000000103 -937.189985649669 -0.000000000024 -937.189985649662 0.000000000006 -937.189985650 13 9.334444134353e+02 -3.875869565166e+03 1.168639429976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.122206 -18.798143 -18.752248 -10.027372 -9.952244 -9.949046 -9.943703 -9.922502 -9.917360 -9.914370 -9.898626 -9.897316 -9.885423 -7.723613 -5.745473 -5.740694 -5.735243 -0.997886 -0.921571 -0.815494 -0.729576 -0.711060 -0.680434 -0.669666 -0.636217 -0.584252 -0.547952 -0.524428 -0.497998 -0.486765 -0.459764 -0.438689 -0.412962 -0.400674 -0.397498 -0.391203 -0.383473 -0.374674 -0.365805 -0.356467 -0.350957 -0.337753 -0.326313 -0.311772 -0.310320 -0.309634 -0.296965 -0.292815 -0.285584 -0.249782 -0.233139 -0.223636 -0.213505 -0.088288 -0.010108 -0.006760 0.038268 0.046755 0.066008 0.086756 0.090058 0.092078 0.111729 0.124971 0.131380 0.138654 0.145169 0.150488 0.162130 0.162709 0.170485 0.173516 0.174933 0.187510 0.192393 0.201691 0.208741 0.220487 0.234472 0.237654 0.240446 0.253194 0.255767 0.265674 0.275938 0.277485 0.295204 0.298261 0.304231 0.315095 0.324216 0.327680 0.345849 0.355553 0.356303 0.377184 0.377374 0.397481 0.401627 0.404847 0.414659 0.424297 0.446994 0.467015 0.476660 0.486601 0.491241 0.497805 0.501560 0.521503 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1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 0.74108 1.22728 0.97876 1.00611 1.09309 0.89293 1.79052 1.79804 1.80637 0.21154 0.21007 0.20949 0.60468 0.70570 0.80207 0.31116 0.50980 0.83266 1.13241 0.85927 0.95058 0.90101 0.97039 1.17538 1.26703 0.17118 0.38519 0.46689 1.13254 0.85915 0.97568 0.86030 1.30406 1.04222 1.02630 0.44757 0.21886 0.38864 1.17428 0.81423 0.72599 0.61147 0.85845 0.87699 0.93164 0.05538 0.11885 0.20287 1.17430 0.81432 0.72395 0.60775 0.84836 0.88234 0.92129 0.06009 0.12757 0.18411 1.17444 0.81414 0.74865 0.61609 0.69766 0.90189 0.97534 0.00322 0.10230 0.21534 1.17426 0.81437 0.72503 0.68552 0.89555 0.88624 0.91867 0.18578 0.17376 0.22850 1.17435 0.81395 0.73941 0.67807 0.84002 0.89677 0.86512 -0.04393 0.01282 0.30908 1.17458 0.81390 0.80107 0.19697 0.85967 0.85160 0.74972 -0.02013 0.10268 0.15833 1.17451 0.81404 0.75928 0.52980 0.91090 0.83960 0.79002 -0.05200 -0.03113 0.29207 1.17441 0.81407 0.75809 0.51690 0.93310 0.91441 0.75550 0.09920 0.04903 0.21307 1.17438 0.81418 0.75379 0.47821 0.89510 0.92569 0.80014 0.05184 0.11931 0.24772 1.17418 0.81436 0.72267 0.72747 0.85833 0.94310 0.93545 0.13185 0.23981 0.20655 0.51185 0.28099 0.51184 0.28106 0.51354 0.28917 0.51355 0.28907 0.51256 0.26355 0.51263 0.26364 0.51064 0.27775 0.51063 0.27778 0.51107 0.27024 0.50828 0.21317 0.51157 0.23378 0.50551 0.24980 0.50779 0.25306 0.50553 0.24986 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 O O C C C C C C C C C C H H H H H H H H H H H H H H 0.268665 -0.279338 -0.255327 -0.370152 -0.344102 -0.249079 -0.687673 -0.285673 0.311603 -0.027087 -0.227789 -0.260344 -0.753764 0.207161 0.207103 0.197295 0.197379 0.223884 0.223733 0.211604 0.211585 0.218681 0.278547 0.254648 0.244684 0.239145 0.244611 0.00000 -2.31109790e-01 -1.18235494e+00 2.43532880e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5874 -3.0052 0.0062 3.0621 -60.8862 -90.3233 -86.6029 4.4866 -0.0178 0.0268 18.3846 -11.0525 -7.3322 4.4866 -0.0178 0.0268 -35.2139 -47.9077 0.2903 3.2426 -10.2940 0.0810 18.8914 -1.7228 0.1870 0.0270 -5494.2204 -684.8586 -124.7487 153.6904 -2.5147 117.8577 1.2614 -2.1553 0.8412 -1101.3828 -1041.5494 -130.2112 0.3980 -0.8744 18.5505 0 -937.1899856 4.104E-9 1.266E-4 13.6685249,-8.2172484,-5.4512765,3.3356597,-0.0132523,0.0199252 C01 [X(C10H14O2S1)] -0.2311098 -1.1823549 0.0024353 @ -0.000063749 0.000131205 -0.000009100 -0.000288391 0.000328771 -0.000046866 0.000021133 -0.000069739 -0.000039663 -0.000323002 0.000014028 0.000000053 0.000155327 0.000094721 -0.000003900 0.000419732 0.000009976 0.000019337 -0.000081645 -0.000031446 0.000006842 0.000621692 -0.000157252 -0.000016671 -0.000214365 -0.000325780 0.000099506 -0.000006781 -0.000189369 -0.000004101 -0.000257317 0.000065709 -0.000010055 0.000087382 0.000068315 0.000007627 0.000094504 0.000051123 0.000000711 0.000012677 -0.000006714 0.000028515 0.000018230 -0.000004884 -0.000024685 -0.000029446 -0.000002302 -0.000001527 -0.000031185 -0.000013487 -0.000000859 -0.000070456 -0.000038884 0.000008683 -0.000060013 -0.000045990 -0.000023380 0.000028134 0.000026218 -0.000038843 0.000034146 0.000019264 0.000043279 -0.000067288 -0.000007830 0.000000854 0.000071941 0.000050894 0.000002648 -0.000023960 0.000053276 0.000002196 0.000002605 -0.000037558 0.000035310 -0.000051575 0.000058209 -0.000002404 0.000001672 -0.000040473 -0.000033508 184.17079999999993 AuxInfo=1/0/N:7,13,5,4,12,11,6,10,8,9,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.1/rA:27SOO1CCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s1;s2s3s8;s1;s8;s10s11;s10;s4;s4;s5;s5;s6;s6;s7;s7;s7;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000268909 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H14O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.17079999999993 0 1 AuxInfo=1/0/N:7,13,5,4,12,11,6,10,8,9,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.1/rA:27SOO1CCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s1;s2s3s8;s1;s8;s10s11;s10;s4;s4;s5;s5;s6;s6;s7;s7;s7;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4078.inp" -scrdir="/scratch/" chk=000268909-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 000268909 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000651 0.000135 0.050494 0.018857 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.139410e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 836.5956909092 166 380 166 53 53 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 0 184.17079999999993 AuxInfo=1/0/N:7,13,5,4,12,11,6,10,8,9,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.1/rA:27SOO1CCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s1;s2s3s8;s1;s8;s10s11;s10;s4;s4;s5;s5;s6;s6;s7;s7;s7;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.059272 0.000000 3.132887 2.343883 0.000000 6.485610 2.430266 4.246212 0.000000 7.804632 3.827974 5.214133 1.547275 0.000000 5.276013 1.492275 2.748165 1.529068 2.546036 0.000000 9.053712 4.998380 6.659880 2.568493 1.543826 3.925084 0.000000 1.806956 2.366516 2.426162 4.786256 6.189141 3.739258 7.347979 0.000000 2.828971 1.404099 1.258935 3.730892 4.983478 2.447562 6.281975 1.465733 0.000000 1.806120 4.866433 4.673228 7.226934 8.688261 6.288496 9.749295 2.558969 3.989161 0.000000 2.651588 2.865270 3.730694 5.030923 6.549871 4.357513 7.483299 1.392553 2.584856 2.373374 0.000000 2.646724 4.282157 4.779115 6.461089 7.983976 5.771449 8.889488 2.365173 3.792363 1.393642 1.435249 0.000000 2.873850 6.362532 5.971570 8.729784 10.187515 7.769356 11.250842 4.030407 5.422208 1.502935 3.832349 2.612119 0.000000 6.584394 2.646315 4.645958 1.107170 2.186331 2.163214 2.807486 4.845407 3.977472 7.158056 4.902765 6.292858 8.647747 0.000000 6.579963 2.645850 4.641005 1.107158 2.186292 2.162960 2.805861 4.843025 3.974389 7.155506 4.903011 6.292467 8.644758 1.779696 0.000000 7.942125 4.135698 5.207972 2.183553 1.108945 2.775039 2.180461 6.421625 5.142522 8.941166 6.906269 8.330255 10.423583 3.099886 2.540131 0.000000 7.947271 4.137037 5.214470 2.183662 1.108923 2.776797 2.180601 6.424594 5.146431 8.944205 6.906723 8.331167 10.427095 2.539113 3.099934 1.775452 0.000000 5.415512 2.121977 2.684450 2.200547 2.834546 1.106274 4.269439 4.053875 2.700396 6.572395 4.823093 6.184963 8.014126 3.102901 2.537998 2.608426 3.161424 0.000000 5.420205 2.121914 2.692270 2.200627 2.834943 1.106266 4.270929 4.056030 2.704176 6.574517 4.822233 6.184750 8.016701 2.538254 3.102758 3.159302 2.610779 1.789896 0.000000 9.168108 5.150480 6.958539 2.833392 2.197966 4.250078 1.106245 7.431616 6.473338 9.744694 7.445434 8.815731 11.233618 3.169930 2.618555 2.545934 3.107136 4.486794 4.831639 0.000000 9.172836 5.151764 6.963767 2.833621 2.198175 4.251509 1.106271 7.434397 6.476722 9.747657 7.445964 8.816691 11.237055 2.620557 3.167562 3.107201 2.546487 4.831599 4.490387 1.786196 0.000000 9.972741 5.945765 7.410837 3.532775 2.201600 4.741551 1.105255 8.310873 7.164569 10.757682 8.525988 9.942659 12.260611 3.823058 3.821850 2.525590 2.525662 4.959949 4.961368 1.787229 1.787210 0.000000 3.701775 2.629357 4.157333 4.407055 5.953863 4.052191 6.722438 2.175602 2.906517 3.405427 1.091517 2.243579 4.810481 4.179508 4.182590 6.399470 6.397698 4.637226 4.633919 6.624315 6.622636 7.797801 0.000000 3.701458 5.067895 5.820475 7.061258 8.606055 6.555516 9.370941 3.394432 4.769459 2.183402 2.234001 1.093057 2.929840 6.802559 6.803471 9.009256 9.008898 7.022529 7.021076 9.225868 9.225553 10.452560 2.660970 0.000000 3.144255 6.810795 6.212078 9.194999 10.617251 8.166670 11.728240 4.480697 5.789015 2.172274 4.442926 3.332126 1.105980 9.059644 9.229733 10.891036 10.748794 8.458526 8.270836 11.803953 11.672225 12.716017 5.440202 3.690733 0.000000 3.810886 6.895767 6.811420 9.172972 10.676520 8.355321 11.631490 4.668886 6.119640 2.145407 4.150288 2.750446 1.103420 9.015071 9.012557 10.968685 10.971536 8.664526 8.666517 11.554133 11.556968 12.676200 4.982372 2.629427 1.786206 0.000000 3.141776 6.810159 6.210321 9.193133 10.615217 8.165803 11.725103 4.480181 5.788034 2.172323 4.444016 3.334018 1.105959 9.230903 9.054140 10.743158 10.893352 8.267308 8.460955 11.664809 11.804293 12.712885 5.441851 3.693909 1.782043 1.786204 0.000000 C10H14O2S 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 0 184.17079999999993 AuxInfo=1/0/N:7,13,5,4,12,11,6,10,8,9,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.1/rA:27SOO1CCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s1;s2s3s8;s1;s8;s10s11;s10;s4;s4;s5;s5;s6;s6;s7;s7;s7;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2519865 0.2322691 0.2119674 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= 6105 NPrTT= 30204 LenC2= 5264 LenP2D= 17025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.54D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 159 159 159 159 159 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -936.808107023879 -936.785811868613 0.022295155266 -937.075247900665 -0.289436032052 -937.002847050811 0.072400849855 -937.163061885033 -0.160214834223 -937.188554802224 -0.025492917191 -937.189687438797 -0.001132636573 -937.189926659697 -0.000239220900 -937.189948194986 -0.000021535289 -937.189950216729 -0.000002021743 -937.189996848028 -0.000046631299 -937.189996738283 0.000000109745 -937.189996992056 -0.000000253774 -937.189997052755 -0.000000060698 -937.189997081017 -0.000000028262 -937.189997081759 -0.000000000742 -937.189997081928 -0.000000000169 -937.189997081945 -0.000000000017 -937.189997081960 -0.000000000015 -937.189997082 19 9.334443814102e+02 -3.875869430559e+03 1.168639361158e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 402653184 MDV= 306479054 LenX= 306479054 LenY= 306451057 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= 13861 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407311. 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= 13861 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= 7.13D-15 1.19D-09 XBig12= 3.54D+02 1.45D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.13D-15 1.19D-09 XBig12= 1.56D+02 3.23D+00. 81 vectors produced by pass 2 Test12= 7.13D-15 1.19D-09 XBig12= 1.07D+00 1.36D-01. 81 vectors produced by pass 3 Test12= 7.13D-15 1.19D-09 XBig12= 5.35D-04 3.09D-03. 49 vectors produced by pass 4 Test12= 7.13D-15 1.19D-09 XBig12= 7.41D-08 4.16D-05. 8 vectors produced by pass 5 Test12= 7.13D-15 1.19D-09 XBig12= 6.52D-12 2.84D-07. 2 vectors produced by pass 6 Test12= 7.13D-15 1.19D-09 XBig12= 8.18D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 383 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.496 8.899 131.358 -0.096 0.080 75.013 313.760 22.276 301.347 -0.263 0.343 118.840 (Enter /mnt/data/applications/G09/g09/l716.exe) PT873.100S Thu Mar 1 00:03:35 2018 -88.12221 -18.79815 -18.75225 -10.02737 -9.95224 -9.94905 -9.94370 -9.92250 -9.91736 -9.91437 -9.89863 -9.89732 -9.88542 -7.72361 -5.74548 -5.74070 -5.73525 -0.99789 -0.92157 -0.81549 -0.72958 -0.71106 -0.68043 -0.66967 -0.63622 -0.58425 -0.54795 -0.52443 -0.49800 -0.48676 -0.45976 -0.43869 -0.41296 -0.40067 -0.39750 -0.39120 -0.38347 -0.37467 -0.36581 -0.35647 -0.35096 -0.33775 -0.32631 -0.31177 -0.31032 -0.30964 -0.29697 -0.29282 -0.28558 -0.24978 -0.23314 -0.22363 -0.21350 -0.08829 -0.01011 -0.00676 0.03827 0.04676 0.06601 0.08675 0.09006 0.09208 0.11173 0.12497 0.13138 0.13865 0.14517 0.15049 0.16213 0.16270 0.17048 0.17352 0.17493 0.18751 0.19239 0.20170 0.20874 0.22049 0.23448 0.23765 0.24044 0.25320 0.25577 0.26568 0.27594 0.27749 0.29521 0.29826 0.30423 0.31510 0.32422 0.32768 0.34585 0.35555 0.35631 0.37719 0.37737 0.39748 0.40163 0.40485 0.41466 0.42430 0.44700 0.46701 0.47666 0.48660 0.49124 0.49780 0.50157 0.52150 0.54210 0.57656 0.60833 0.62725 0.63409 0.65653 0.72635 0.75195 0.75368 0.82272 0.83843 0.84615 0.85101 0.88160 0.88751 0.90847 0.93758 0.95394 0.97438 0.98916 0.99598 1.01526 1.02037 1.04746 1.05091 1.07791 1.08466 1.09576 1.11895 1.12736 1.17567 1.18598 1.22014 1.24117 1.29684 1.36468 1.42260 1.67730 1.75711 5.08695 5.11468 5.24210 7.49193 22.30793 22.42913 22.48302 22.55080 22.57120 22.61843 22.63247 22.65363 22.66149 22.73707 41.51938 41.55671 191.76392 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 O O C C C C C C C C C C H H H H H H H H H H H H H H 0.268632 -0.279348 -0.255339 -0.370151 -0.344144 -0.249066 -0.687649 -0.285710 0.311637 -0.027046 -0.227770 -0.260358 -0.753768 0.207159 0.207101 0.197306 0.197389 0.223880 0.223729 0.211603 0.211583 0.218680 0.278550 0.254658 0.244684 0.239146 0.244610 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O C C C C C C C C C C 0.268632 -0.279348 -0.255339 0.044109 0.050552 0.198543 -0.045782 -0.285710 0.311637 -0.027046 0.050780 -0.005700 -0.025328 0.00000 -1.93686721e-01 -1.18905479e+00 -1.31714165e-03 2.03496442e+02 8.89906717e+00 1.31357970e+02 -9.58776181e-02 7.99547670e-02 7.50126084e+01 -40.2855 -0.0026 -0.0025 0.0010 3.6541 6.2045 19.0264 39.6235 52.4977 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 -29.1300 38.4611 52.4714 71.0829 92.4278 99.0098 106.7141 139.9882 166.3384 217.2984 235.4801 240.0445 275.7102 306.3553 377.4112 418.7902 461.0323 474.8957 564.3673 582.2348 630.3107 705.5355 712.8397 737.2892 757.3001 794.4413 822.8944 874.5195 909.6063 920.5367 929.4673 963.9696 1010.8454 1039.4427 1041.0399 1065.7467 1083.4550 1123.2423 1146.7475 1166.1798 1210.7264 1214.0430 1246.5030 1269.1268 1272.9828 1285.3838 1323.2582 1344.0881 1372.1745 1388.4729 1400.9039 1459.1505 1466.5924 1467.0230 1470.6319 1477.6521 1480.1255 1489.0640 1503.9364 1549.2045 1617.5882 2968.5078 2974.2217 2979.7707 2988.5825 2998.2324 3011.7803 3041.4869 3058.0318 3067.1111 3074.9903 3075.7791 3090.1410 3171.2195 3201.2114 2.2049 2.6955 4.2504 3.7091 1.8590 1.3599 3.3444 4.2399 3.3676 4.9737 1.1190 4.6759 4.2842 3.8849 4.9624 3.2279 5.2141 8.0915 3.0455 4.7686 7.8216 8.2591 6.9950 1.0704 8.1572 1.1390 1.2431 5.2999 1.9701 1.4065 1.1663 1.8341 3.8562 1.4255 3.4347 1.5271 2.1767 2.6247 1.4782 4.0589 1.3477 1.7005 2.7173 1.1618 1.3974 1.0811 2.8984 1.4774 1.5896 1.2213 1.2239 1.0432 1.1537 1.0848 1.0703 1.0425 1.0702 1.0963 5.4500 5.1793 11.0944 1.0582 1.0367 1.0367 1.0596 1.0565 1.1003 1.1037 1.0979 1.1042 1.0994 1.1046 1.0987 1.0926 1.0986 0.0011 0.0023 0.0069 0.0110 0.0094 0.0079 0.0224 0.0490 0.0549 0.1384 0.0366 0.1587 0.1919 0.2148 0.4165 0.3336 0.6530 1.0752 0.5715 0.9524 1.8308 2.4223 2.0942 0.3428 2.7563 0.4235 0.4960 2.3881 0.9604 0.7022 0.5936 1.0041 2.3215 0.9074 2.1932 1.0219 1.5055 1.9511 1.1453 3.2523 1.1639 1.4767 2.4876 1.1026 1.3341 1.0524 2.9901 1.5725 1.7635 1.3873 1.4151 1.3087 1.4620 1.3756 1.3639 1.3411 1.3814 1.4322 7.2628 7.3238 17.1037 5.4941 5.4033 5.4233 5.5759 5.5955 5.8802 6.0156 6.0494 6.1203 6.1247 6.1569 6.1813 6.4740 6.6333 0.6781 0.8551 0.9060 0.6090 1.0237 0.0927 0.5881 1.0082 2.0033 0.4535 0.0392 9.7854 4.5907 2.4838 3.2045 9.7354 10.0668 0.2723 0.3613 0.9254 2.5963 28.7758 0.4729 8.4629 0.4828 0.9913 44.8721 11.2208 10.8262 0.8485 0.6633 10.6678 237.0220 5.8021 76.1457 166.2236 0.2700 1.7380 2.0885 30.5909 0.0039 6.1240 312.7670 0.3374 41.5221 0.0900 7.0253 2.5659 4.3877 7.5450 9.2690 17.3029 24.7723 1.5899 0.0385 13.1121 11.0498 17.3169 131.0349 27.2961 255.9609 27.7880 32.1246 27.9150 14.1615 46.3546 6.0348 1.5728 14.5072 0.4887 51.1221 129.9133 13.1378 8.5920 0.5710 16 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.10 0.00 0.00 -0.13 0.00 0.00 0.18 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 -0.08 0.00 0.00 0.04 -0.02 -0.16 0.16 0.02 0.16 0.16 0.00 0.22 -0.27 0.00 -0.23 -0.27 -0.02 0.12 -0.22 0.02 -0.12 -0.22 0.00 0.24 0.35 0.00 -0.24 0.36 0.00 0.00 0.07 0.00 0.00 -0.16 0.00 0.00 -0.14 -0.02 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