Gaussian 09 GINC-KIMIK2029 CBGUSER 000035705 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 162.21159999999998 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(9,10)/rA:25SSNCCCCCCCHHHHHHHHHHHHHHH/rB:s1;;s3;s1s4;s2s4;s3;s3;s7;s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-540.inp" -scrdir="/scratch/" chk=000035705.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035705 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 32 32 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 5 6 4 7 8 5 6 11 12 13 14 15 9 16 17 10 18 19 20 21 22 23 24 25 2.051 1.8124 1.8124 1.4614 1.4625 1.4625 1.5291 1.529 1.099 1.0958 1.0932 1.0928 1.0959 1.5166 1.095 1.0954 1.5165 1.095 1.0952 1.0958 1.0943 1.0963 1.0932 1.0924 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 4 4 7 3 3 3 5 5 6 1 1 1 4 4 12 2 2 2 4 4 14 3 3 3 9 9 16 3 3 3 10 10 18 7 7 7 20 20 21 8 8 8 23 23 24 1 2 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 5 6 7 8 8 5 6 11 6 11 11 4 12 13 12 13 13 4 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 97.041 97.0387 110.4628 110.4556 110.4575 110.0193 110.015 111.2055 109.3585 106.4068 109.761 106.688 108.6882 106.9796 112.1786 113.3455 108.7243 106.6897 106.6837 108.5716 113.743 112.1574 108.7225 110.1394 114.8852 109.6544 111.1568 104.3329 106.0548 110.1439 111.9657 111.8987 110.0339 110.3452 102.2214 112.1393 112.6872 109.3958 109.1533 106.938 106.199 114.1722 114.5844 107.8121 109.3389 104.9056 105.1571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 2 2 2 1 1 1 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 3 3 3 6 6 6 11 11 11 3 3 3 5 5 5 11 11 11 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 1 1 1 1 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 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 5 5 5 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 4 12 13 4 14 15 5 6 11 5 6 11 9 16 17 9 16 17 10 18 19 10 18 19 1 12 13 1 12 13 1 12 13 2 14 15 2 14 15 2 14 15 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 0.0047 26.4474 -94.7126 148.0544 -26.4584 -148.3741 94.6128 -60.0004 179.456 57.6333 177.4967 56.9531 -64.8696 179.0946 -54.472 64.8289 -58.4036 68.0298 -172.6693 59.1051 -178.1154 -64.0275 -63.4009 59.3786 173.4665 -170.8148 -51.9044 71.7047 -49.8763 69.0342 -167.3568 68.6147 -172.4749 -48.8658 170.8224 -71.8352 52.0651 49.8813 167.2236 -68.8761 -66.4996 50.8427 174.743 -45.6684 77.9737 -164.1382 -174.1694 -50.5273 67.3608 71.9423 -164.4156 -46.5275 -67.8469 59.3469 176.0267 168.2465 -64.5597 52.1201 56.1895 -176.6167 -59.9369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 143 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 22831 LenC2= 4582 LenP2D= 15289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.54D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00275 0.00478 0.00533 0.00645 0.00852 0.01215 0.02268 0.03716 0.03957 0.04242 0.04367 0.04813 0.05029 0.05448 0.05515 0.05576 0.05604 0.05725 0.05749 0.05809 0.05893 0.06418 0.09671 0.10176 0.10464 0.10791 0.11202 0.11334 0.12552 0.13033 0.13461 0.15106 0.15770 0.16022 0.16025 0.16059 0.16108 0.16331 0.18261 0.19745 0.20987 0.23087 0.25048 0.25593 0.26020 0.28634 0.29770 0.31114 0.31326 0.32554 0.33820 0.34003 0.34079 0.34140 0.34155 0.34208 0.34223 0.34302 0.34385 0.34450 0.34511 0.34557 0.34685 0.34815 0.36837 0.38663 0.42686 0.45485 RFO step: Lambda=-2.50805113D-08. 1 2 3 0.00139448 0.00000111 0.00000000 0.00000092 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 4.41633 3.56208 3.57097 2.82364 2.82073 2.81688 2.93763 2.92469 2.11343 2.08139 2.08252 2.08251 2.08324 2.90963 2.11393 2.08661 2.93606 2.08750 2.08558 2.08716 2.08712 2.08874 2.08950 2.08779 2.08963 1.59727 1.62185 1.94832 2.02399 1.97739 1.91227 1.96439 1.95925 1.85815 1.88386 1.88149 1.91509 1.92053 1.83199 1.91608 1.95855 1.92006 1.91666 1.82719 1.90257 1.95656 1.92936 1.92835 1.98166 1.94818 1.87944 1.91241 1.88243 1.85378 2.03267 1.87358 1.88921 1.90557 1.91411 1.83865 1.92573 1.96557 1.91421 1.89207 1.89125 1.87287 1.95249 1.94911 1.91896 1.88077 1.88173 1.87786 -0.04908 0.56938 -1.54070 2.67725 -0.47673 -2.58031 1.63938 -1.27747 2.94192 0.81532 2.70564 0.64185 -1.48475 2.95516 -1.15586 0.87235 -1.00460 1.16756 -3.08741 1.19665 -2.94530 -0.96851 -1.08978 1.05146 3.02824 3.14005 -1.03037 1.11055 -1.01439 1.09837 -3.04389 1.00172 3.11448 -1.02778 3.05400 -1.20582 0.95406 0.95864 2.98201 -1.14129 -1.05907 0.96430 3.12418 -0.90121 1.21555 -2.98330 -3.09257 -0.97581 1.10853 1.17989 -2.98653 -0.90219 -1.00610 1.10365 -3.09633 -3.13057 -1.02083 1.06238 1.14624 -3.02720 -0.94400 -0.00001 -0.00004 -0.00004 -0.00002 0.00002 0.00002 0.00005 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00021 -0.00035 -0.00005 -0.00002 0.00001 0.00015 0.00008 0.00001 0.00003 0.00002 0.00003 0.00004 -0.00001 0.00005 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00013 0.00011 -0.00002 0.00013 0.00000 -0.00010 0.00001 -0.00002 0.00012 0.00009 0.00015 -0.00016 -0.00010 -0.00008 0.00000 0.00007 0.00016 -0.00007 -0.00005 -0.00010 0.00007 0.00004 -0.00005 0.00003 0.00002 -0.00012 0.00005 0.00008 -0.00007 0.00002 -0.00004 -0.00004 0.00004 -0.00006 0.00004 -0.00005 0.00000 0.00003 -0.00001 0.00003 0.00000 -0.00004 0.00002 -0.00001 0.00041 -0.00036 -0.00030 -0.00033 -0.00043 -0.00040 -0.00040 -0.00072 -0.00066 -0.00073 -0.00101 -0.00095 -0.00101 -0.00080 -0.00068 -0.00083 -0.00051 -0.00039 -0.00054 0.00016 0.00028 0.00024 -0.00008 0.00004 -0.00001 0.00013 0.00021 -0.00007 0.00021 0.00029 0.00001 0.00014 0.00023 -0.00006 0.00018 0.00022 0.00001 0.00020 0.00024 0.00003 0.00025 0.00029 0.00008 -0.00047 -0.00054 -0.00052 -0.00059 -0.00067 -0.00064 -0.00048 -0.00055 -0.00053 0.00009 0.00005 0.00007 -0.00006 -0.00010 -0.00009 0.00000 -0.00004 -0.00003 0.00006 -0.00004 -0.00008 -0.00008 -0.00003 -0.00002 0.00008 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00005 0.00001 0.00019 -0.00003 -0.00005 0.00012 0.00000 -0.00009 0.00002 -0.00002 -0.00001 0.00006 0.00000 -0.00004 -0.00007 0.00006 -0.00007 0.00004 0.00000 -0.00003 0.00003 0.00002 -0.00005 0.00001 0.00008 -0.00006 0.00003 0.00001 -0.00002 -0.00007 0.00009 -0.00005 0.00003 0.00004 0.00000 -0.00003 -0.00001 0.00000 0.00005 0.00000 -0.00006 -0.00001 0.00003 0.00000 0.00004 0.00001 0.00032 -0.00020 -0.00018 -0.00029 -0.00042 -0.00038 -0.00043 -0.00076 -0.00069 -0.00076 -0.00091 -0.00084 -0.00091 -0.00067 -0.00079 -0.00073 -0.00042 -0.00054 -0.00048 0.00081 0.00067 0.00071 0.00064 0.00049 0.00054 -0.00009 -0.00005 -0.00004 -0.00003 0.00001 0.00002 -0.00008 -0.00004 -0.00004 0.00031 0.00030 0.00033 0.00036 0.00035 0.00038 0.00038 0.00038 0.00041 -0.00034 -0.00036 -0.00040 -0.00026 -0.00028 -0.00032 -0.00026 -0.00027 -0.00031 0.00000 -0.00005 -0.00003 0.00016 0.00011 0.00013 0.00013 0.00008 0.00010 0.00017 -0.00024 -0.00043 -0.00013 -0.00005 -0.00001 0.00024 0.00009 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00004 0.00003 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00007 0.00001 0.00032 0.00008 -0.00007 0.00025 0.00000 -0.00019 0.00003 -0.00004 0.00010 0.00015 0.00015 -0.00020 -0.00017 -0.00002 -0.00006 0.00011 0.00016 -0.00010 -0.00002 -0.00008 0.00001 0.00005 0.00003 -0.00004 0.00005 -0.00011 0.00002 0.00000 0.00002 -0.00003 -0.00001 -0.00001 0.00004 -0.00009 0.00002 -0.00005 0.00005 0.00003 -0.00007 0.00002 0.00003 -0.00005 0.00006 0.00001 0.00073 -0.00056 -0.00048 -0.00062 -0.00086 -0.00078 -0.00083 -0.00148 -0.00135 -0.00149 -0.00192 -0.00179 -0.00192 -0.00148 -0.00147 -0.00157 -0.00093 -0.00093 -0.00102 0.00097 0.00095 0.00095 0.00055 0.00053 0.00054 0.00004 0.00016 -0.00012 0.00018 0.00030 0.00002 0.00005 0.00018 -0.00010 0.00049 0.00053 0.00034 0.00055 0.00059 0.00041 0.00063 0.00067 0.00048 -0.00081 -0.00091 -0.00091 -0.00086 -0.00095 -0.00096 -0.00073 -0.00083 -0.00083 0.00009 0.00000 0.00004 0.00009 0.00000 0.00004 0.00012 0.00003 0.00007 4.41651 3.56183 3.57054 2.82351 2.82068 2.81687 2.93787 2.92479 2.11343 2.08140 2.08254 2.08254 2.08327 2.90959 2.11396 2.08661 2.93608 2.08751 2.08558 2.08716 2.08711 2.08873 2.08950 2.08779 2.08962 1.59730 1.62178 1.94833 2.02431 1.97747 1.91220 1.96464 1.95926 1.85796 1.88389 1.88145 1.91520 1.92068 1.83214 1.91588 1.95838 1.92004 1.91660 1.82730 1.90274 1.95647 1.92934 1.92828 1.98167 1.94823 1.87947 1.91238 1.88248 1.85367 2.03269 1.87359 1.88923 1.90554 1.91410 1.83865 1.92578 1.96548 1.91423 1.89201 1.89130 1.87290 1.95242 1.94914 1.91898 1.88073 1.88179 1.87786 -0.04835 0.56881 -1.54118 2.67664 -0.47758 -2.58109 1.63856 -1.27895 2.94057 0.81383 2.70372 0.64006 -1.48668 2.95368 -1.15734 0.87078 -1.00553 1.16664 -3.08843 1.19762 -2.94435 -0.96756 -1.08922 1.05199 3.02878 3.14009 -1.03021 1.11044 -1.01421 1.09867 -3.04387 1.00178 3.11466 -1.02788 3.05448 -1.20529 0.95440 0.95920 2.98260 -1.14088 -1.05844 0.96497 3.12467 -0.90202 1.21464 -2.98421 -3.09343 -0.97676 1.10757 1.17916 -2.98736 -0.90303 -1.00601 1.10365 -3.09629 -3.13048 -1.02082 1.06242 1.14636 -3.02717 -0.94392 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000010 0.004963 0.001395 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.983968e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 5 6 4 7 8 5 6 11 12 13 14 15 9 16 17 10 18 19 20 21 22 23 24 25 2.337 1.885 1.8897 1.4942 1.4927 1.4906 1.5545 1.5477 1.1184 1.1014 1.102 1.102 1.1024 1.5397 1.1186 1.1042 1.5537 1.1047 1.1036 1.1045 1.1045 1.1053 1.1057 1.1048 1.1058 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 4 4 7 3 3 3 5 5 6 1 1 1 4 4 12 2 2 2 4 4 14 3 3 3 9 9 16 3 3 3 10 10 18 7 7 7 20 20 21 8 8 8 23 23 24 1 2 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 5 6 7 8 8 5 6 11 6 11 11 4 12 13 12 13 13 4 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 91.5169 92.925 111.6304 115.9659 113.2964 109.5653 112.5513 112.257 106.464 107.9374 107.8015 109.7268 110.0382 104.9653 109.7831 112.2165 110.0113 109.8166 104.6902 109.0094 112.1028 110.5444 110.4865 113.5408 111.6224 107.684 109.5731 107.8551 106.2136 116.4633 107.3484 108.2437 109.181 109.6702 105.347 110.3364 112.6189 109.6761 108.4074 108.3606 107.3077 111.8693 111.676 109.9481 107.7604 107.8153 107.5934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 2 2 2 1 1 1 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 3 3 3 6 6 6 11 11 11 3 3 3 5 5 5 11 11 11 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 1 1 1 1 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 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 5 5 5 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 4 12 13 4 14 15 5 6 11 5 6 11 9 16 17 9 16 17 10 18 19 10 18 19 1 12 13 1 12 13 1 12 13 2 14 15 2 14 15 2 14 15 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 -2.8123 32.6228 -88.2755 153.3953 -27.3144 -147.8411 93.9296 -73.1937 168.5597 46.7144 155.0219 36.7753 -85.07 169.3182 -66.226 49.982 -57.5592 66.8965 -176.8955 68.5632 -168.753 -55.4917 -62.4397 60.2441 173.5055 179.9118 -59.036 63.6299 -58.1203 62.9319 -174.4021 57.3945 178.4467 -58.8874 174.9812 -69.0884 54.6639 54.9261 170.8565 -65.3912 -60.6803 55.2502 179.0024 -51.6358 69.6459 -170.9304 -177.1914 -55.9096 63.5141 67.6027 -171.1156 -51.6919 -57.6452 63.2344 -177.4068 -179.3686 -58.4891 60.8698 65.6746 -173.4459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.21159999999998 AuxInfo=1/0/N:9,10,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(9,10)/rA:25SSNCCCCCCCHHHHHHHHHHHHHHH/rB:s1;;s3;s1s4;s2s4;s3;s3;s7;s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.050960 0.000000 4.013336 4.013264 0.000000 2.685971 2.685915 1.461355 0.000000 1.812353 2.898677 2.450249 1.529118 0.000000 2.898633 1.812362 2.450085 1.528997 2.495202 0.000000 4.574591 5.077397 1.462455 2.401799 2.864182 3.756043 0.000000 5.073017 4.553758 1.462452 2.401692 3.755652 2.832565 2.402623 0.000000 6.012245 6.404398 2.442608 3.745444 4.243479 4.891928 1.516643 2.844209 0.000000 5.344670 4.810648 2.442584 2.850807 4.269587 3.410576 2.896025 1.516534 3.506601 0.000000 2.891368 2.917721 2.122566 1.099025 2.120239 2.163785 2.653630 2.711411 4.068833 2.529114 0.000000 2.399581 3.376301 2.676595 2.191791 1.095771 2.839645 3.158522 4.045257 4.286866 4.878164 3.055991 0.000000 2.374216 3.811419 2.844622 2.204121 1.093203 3.465643 2.678345 4.191162 4.068023 4.516151 2.427370 1.779015 0.000000 3.810502 2.369833 2.850694 2.208533 3.467949 1.092818 4.181677 2.653427 5.187667 2.996987 2.498419 3.885733 4.337933 0.000000 3.373990 2.398090 2.677275 2.191529 2.838063 1.095912 4.060558 3.110140 4.991594 4.066785 3.089477 2.748565 3.882816 1.778796 0.000000 4.707756 5.252469 2.164640 2.684342 3.216306 4.116507 1.095038 2.787847 2.167519 2.670080 2.466299 3.800087 2.829402 4.419872 4.660584 0.000000 4.268723 5.174174 2.101499 2.687226 2.514153 4.089367 1.095396 3.351213 2.079096 3.915579 3.055960 2.648432 2.086093 4.740827 4.298609 1.749988 0.000000 6.036898 5.592541 2.129770 3.370927 4.574348 3.825922 2.677854 1.095040 2.483736 2.153323 3.722011 4.710037 4.914944 3.644998 3.907797 3.169577 3.647258 0.000000 5.184086 4.265988 2.129066 2.713091 4.103785 2.507109 3.369120 1.095184 3.805242 2.157361 3.154822 4.295387 4.762344 2.090054 2.613163 3.813738 4.200219 1.704784 0.000000 6.226562 6.531052 2.624465 4.014154 4.437819 4.941645 2.180268 3.043515 1.095785 4.080729 4.583342 4.219058 4.437963 5.288690 4.797749 3.088734 2.516376 2.533552 3.783875 0.000000 6.670108 6.823480 2.879514 4.198372 4.981279 5.227914 2.185888 2.717246 1.094344 3.128073 4.363802 5.141019 4.861970 5.300232 5.405597 2.489722 3.015591 2.116126 3.690878 1.784718 0.000000 6.536210 7.190100 3.372067 4.527815 4.767695 5.800907 2.146269 3.903536 1.096318 4.391428 4.766258 4.798896 4.362217 6.171194 5.922260 2.545425 2.305689 3.550765 4.890250 1.761432 1.751828 0.000000 4.786607 4.097976 2.817308 2.636527 4.058254 3.004429 3.426882 2.202885 4.350131 1.093201 2.050490 4.817566 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4.764644 5.282838 1.492666 2.470827 3.078117 3.849028 0.000000 5.315666 4.727471 1.490626 2.530810 3.823035 2.877535 2.491975 0.000000 6.160013 6.661217 2.536659 3.852577 4.359568 5.066519 1.539712 3.011349 0.000000 5.948892 5.133135 2.588446 3.228501 4.724325 3.520874 3.121044 1.553696 3.714620 0.000000 2.945008 2.973607 2.179288 1.118377 2.176738 2.168967 2.668028 3.039105 4.177177 3.209902 0.000000 2.487774 3.432947 2.729214 2.188311 1.101424 2.734009 3.498399 3.955735 4.506567 5.129372 3.093843 0.000000 2.416696 4.002286 2.802831 2.219572 1.102024 3.473484 2.818580 4.271828 4.042874 5.096738 2.532458 1.805084 0.000000 4.004137 2.416921 2.892944 2.212075 3.470523 1.102019 4.181364 2.713514 5.327521 2.948490 2.499300 3.787611 4.362643 0.000000 3.531952 2.478555 2.758645 2.192740 2.765429 1.102401 4.199766 3.009181 5.195095 4.001171 3.095134 2.554213 3.804276 1.811107 0.000000 5.054358 5.452897 2.170250 2.806493 3.634848 4.155862 1.118642 2.839109 2.185430 2.871299 2.547756 4.284895 3.346186 4.288971 4.736361 0.000000 4.270336 5.273758 2.109171 2.610709 2.631515 4.117673 1.104187 3.420869 2.152323 4.126952 2.796214 3.101926 2.027895 4.673272 4.458162 1.777742 0.000000 6.177610 5.744770 2.103383 3.437548 4.524945 3.869577 2.714076 1.104656 2.615532 2.182207 4.001222 4.498891 4.843690 3.764413 3.801353 3.203639 3.686418 0.000000 5.289077 4.340142 2.114243 2.740384 3.970991 2.479098 3.423665 1.103640 3.973034 2.187775 3.420032 3.928314 4.653977 2.239282 2.344610 3.844121 4.211305 1.756022 0.000000 6.242069 6.794930 2.744994 4.087269 4.366232 5.172502 2.184625 3.261452 1.104476 4.315532 4.659438 4.241101 4.118959 5.558784 5.072561 3.105827 2.542600 2.709830 4.013444 0.000000 6.880415 7.061521 2.915216 4.321670 5.114288 5.348258 2.213276 2.821332 1.104455 3.268882 4.592271 5.266480 4.941319 5.394438 5.481027 2.533334 3.092780 2.201713 3.815566 1.791667 0.000000 6.684038 7.437911 3.472607 4.625444 4.957392 5.968062 2.176802 4.057055 1.105312 4.569823 4.795523 5.184897 4.414882 6.261580 6.167206 2.538572 2.428189 3.686866 5.051859 1.791835 1.779860 0.000000 5.428720 4.430936 2.878203 2.972192 4.516870 3.095522 3.505718 2.217299 4.440184 1.105716 2.694307 5.074956 4.967147 2.383639 3.818952 3.104799 4.348363 3.115209 2.591576 5.070698 4.173257 5.233979 0.000000 6.377723 5.874590 2.914934 3.694298 5.080385 4.335405 2.882810 2.214183 3.303418 1.104809 3.497478 5.578725 5.224168 3.887502 4.875185 2.364653 3.915702 2.535183 3.114190 4.121852 2.767781 3.964674 1.785632 0.000000 6.876328 5.801859 3.516760 4.187141 5.690663 4.194244 4.120359 2.192949 4.472340 1.105785 4.233322 5.995228 6.136619 3.447628 4.539824 3.910720 5.161979 2.524893 2.488872 4.989510 3.823880 5.344937 1.787045 1.783787 0.000000 1.6225181 0.5453059 0.4350433 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= 144 144 144 145 145 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 22831 LenC2= 4551 LenP2D= 15023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.56D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1125.69730685218 -1125.29906874501 0.398238107175 -1125.74773351995 -0.448664774940 -1125.92319628369 -0.175462763745 -1125.92667208662 -0.003475802930 -1125.92967581257 -0.003003725944 -1125.92998002988 -0.000304217312 -1125.93001413777 -0.000034107892 -1125.93002023533 -0.000006097561 -1125.93018246762 -0.000162232291 -1125.93018272709 -0.000000259465 -1125.93018270294 0.000000024148 -1125.93018282495 -0.000000122008 -1125.93018282711 -0.000000002159 -1125.93018282717 -0.000000000063 -1125.93018282716 0.000000000011 -1125.93018283 16 1.123184629435e+03 -4.202470278582e+03 1.181131650724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.67270584e+00 1.52944101e-01 -4.91751355e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028685673 -0.083821655 -0.034325930 0.037537965 0.085902267 0.014288252 0.002387285 -0.005775540 0.010135362 -0.005586534 -0.005935865 0.009993896 -0.008835322 -0.006376977 0.009656948 -0.007624845 0.000922135 0.007539441 -0.009254541 -0.020073450 0.019087160 -0.005289869 0.009389955 -0.000517423 -0.015539107 -0.005466512 -0.006380931 -0.013935285 0.031254364 -0.007467822 0.004526708 0.004700342 -0.010251064 -0.004844514 0.001239337 0.005502112 -0.001449964 -0.001022107 -0.004454245 -0.001708169 0.003669701 -0.003310953 -0.005677162 -0.003965547 0.003809531 0.000109420 0.004322929 -0.012659029 0.008050140 -0.003287806 0.000578066 -0.004821709 -0.006810066 0.000802754 0.007492318 0.000890395 0.002883941 0.003064003 0.001439745 0.004781524 -0.004646991 0.005264103 0.000225980 -0.003849738 -0.005394738 -0.002452737 0.006220243 -0.001619839 -0.002484162 -0.001152555 -0.006502401 -0.002856790 -0.003857448 0.007057232 -0.002123883 0.085902267 0.017193800 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1125.97098416545 -1125.97100102894 -0.000016863487 -1125.97100089145 0.000000137490 -1125.97100114787 -0.000000256429 -1125.97100115430 -0.000000006421 -1125.97100115634 -0.000000002044 -1125.97100115648 -0.000000000136 -1125.97100115649 -0.000000000013 -1125.97100115649 -0.000000000007 -1125.97100116 9 1.121965556860e+03 -4.136259129531e+03 1.148869816432e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 -88.095036 -88.094326 -14.000052 -9.953413 -9.937281 -9.932433 -9.927604 -9.927475 -9.892674 -9.892186 -7.694032 -7.693342 -5.718762 -5.718114 -5.713889 -5.713128 -5.701190 -5.700542 -0.849002 -0.760419 -0.695333 -0.677970 -0.675471 -0.630285 -0.583788 -0.543957 -0.537923 -0.503267 -0.455079 -0.446888 -0.427569 -0.402075 -0.381840 -0.375991 -0.365521 -0.356665 -0.343610 -0.336636 -0.330429 -0.327112 -0.317855 -0.306682 -0.299470 -0.297995 -0.281887 -0.230831 -0.172986 -0.169907 -0.105170 -0.013871 0.031667 0.064331 0.080509 0.083351 0.097368 0.101307 0.116885 0.123238 0.130339 0.135475 0.137962 0.143488 0.151728 0.161786 0.162721 0.173102 0.176557 0.187046 0.196388 0.209166 0.211177 0.221970 0.238024 0.260884 0.270581 0.279546 0.284938 0.306454 0.317563 0.330111 0.336298 0.347154 0.357202 0.372053 0.395037 0.400302 0.411272 0.417939 0.438935 0.446845 0.467629 0.476455 0.494258 0.513053 0.535441 0.552875 0.597207 0.612653 0.625302 0.632327 0.679381 0.751699 0.772136 0.784915 0.836616 0.851414 0.885162 0.909856 0.944093 0.964777 0.978038 0.990944 1.024423 1.057611 1.061421 1.082758 1.091988 1.100029 1.130846 1.149005 1.159554 1.201798 1.229745 1.246968 1.287427 1.340479 1.376520 1.565867 5.101356 5.104766 5.125411 5.131718 5.153338 5.187976 7.311765 7.355989 22.460054 22.530316 22.557948 22.605594 22.621873 22.638205 22.640475 31.533106 191.525773 191.591955 121.096488 121.096526 22.049761 15.960078 15.956254 15.956178 15.958846 15.959074 15.957346 15.956952 18.395345 18.395291 17.454883 17.454876 17.460951 17.460935 17.478358 17.478256 1.678582 1.626672 1.423532 1.695637 1.742743 1.860315 1.406874 1.615926 2.113054 1.345979 1.126619 0.981256 1.114451 1.075389 1.093332 1.100081 1.159314 1.276946 1.198527 1.166067 1.293843 1.374508 1.309911 1.321289 1.293425 1.719683 1.880457 1.702862 1.794922 1.964185 2.451946 2.043000 2.279580 1.139115 1.033544 1.126732 1.142296 1.093459 1.088704 1.695740 1.335652 1.194887 1.251692 1.129315 1.056781 1.183471 1.222604 1.239157 1.058213 1.396216 1.220439 1.394930 1.202517 1.267226 1.723849 1.436918 1.417848 1.333730 1.268480 1.514650 1.382995 1.886581 1.417298 1.906696 2.169019 1.535489 2.190659 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-0.30356 -0.18623 0.35667 0.55107 0.42241 0.40323 0.74120 -1.01094 -0.08029 0.94487 -0.29978 -0.07203 0.18238 0.76782 -0.40818 -0.46713 0.08414 -0.02080 -0.08216 0.10651 0.47111 0.16534 0.07311 0.23343 -0.20645 0.01448 0.58987 0.55275 0.31714 0.33281 -0.52321 -0.37119 -0.23539 0.59933 0.47461 -0.88999 -0.12033 -0.08655 0.12424 0.23795 0.15351 -0.08718 0.25610 0.08955 0.29585 -0.24700 0.46392 -0.62526 0.26318 -0.71629 0.69769 -0.46101 -0.22837 -0.05652 0.13410 -0.54844 0.23752 1.71183 0.12396 0.24860 0.83001 1.50179 0.05696 -0.79830 0.40697 0.05797 -0.69517 0.03641 0.10236 -0.56808 -0.08445 -0.00371 -0.03712 -0.01487 0.00218 0.00641 0.02994 -0.04947 0.03667 -0.05917 -0.07206 0.06310 0.05322 0.05482 0.00185 0.09963 -0.01546 -0.00920 0.00785 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74114 1.22720 0.97937 1.00780 1.09120 0.89870 1.79395 1.78594 1.81208 0.21205 0.21410 0.20946 0.63570 0.51254 0.86709 0.49309 0.51718 0.93712 0.74114 1.22720 0.97949 1.00754 1.09083 0.90273 1.79353 1.78577 1.81263 0.21216 0.21413 0.20941 0.62977 0.51022 0.87379 0.49311 0.50705 0.95380 1.15940 0.83092 0.82723 0.76085 0.87945 0.94047 1.18557 0.06255 0.10526 0.35472 1.17444 0.81412 0.73394 0.52932 0.79441 0.84755 0.92311 0.02927 -0.03372 0.15323 1.17438 0.81409 0.71796 0.80799 0.78053 0.90624 0.94217 0.11809 0.18255 0.28515 1.17434 0.81412 0.71338 0.83179 0.78357 0.91325 0.94081 0.12639 0.19473 0.27477 1.17434 0.81424 0.73247 0.61523 0.86727 0.87348 0.88449 0.05843 0.13049 0.15087 1.17433 0.81426 0.73092 0.64497 0.92667 0.80711 0.89331 0.16892 0.09148 0.14328 1.17424 0.81435 0.72443 0.69237 0.87362 0.91824 0.91830 0.14581 0.22929 0.22214 1.17425 0.81441 0.72516 0.67910 0.91672 0.90334 0.88739 0.23787 0.20367 0.14905 0.50988 0.25179 0.50808 0.21361 0.50998 0.21609 0.50963 0.20338 0.50884 0.21729 0.51287 0.29748 0.51953 0.27820 0.51741 0.24940 0.51993 0.24621 0.50815 0.25989 0.51278 0.26875 0.50936 0.27258 0.51180 0.26551 0.51166 0.26301 0.50852 0.26972 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S S N C C C C C C C H H H H H H H H H H H H H H H 0.064285 0.055697 -0.106428 0.034333 -0.729148 -0.767146 -0.301291 -0.395265 -0.712775 -0.690959 0.238334 0.278308 0.273925 0.286997 0.273877 0.189659 0.202277 0.233195 0.233863 0.231965 0.218465 0.218056 0.222688 0.225328 0.221761 0.00000 -1.62154615e+00 2.14358221e-01 -1.32155605e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1216 0.5448 -0.0336 4.1576 -89.2631 -74.1990 -80.2943 0.9733 1.6684 1.1615 -8.0109 7.0531 0.9578 0.9733 1.6684 1.1615 -166.3082 13.5892 15.4238 -46.1610 8.1748 1.4948 -43.1775 5.6144 5.2808 -1.6645 -2685.4180 -824.7277 -218.7173 62.1588 -28.5063 60.4625 19.5001 -1.4825 11.8113 -588.2956 -487.1444 -185.7128 10.2089 -1.7824 21.2305 0 -1125.9710012 4.195E-9 2.04E-5 -5.9559236,5.2438086,0.712115,0.7236229,1.2403812,0.8635477 C01 [X(C7H15N1S2)] -1.6215461 0.2143582 -0.0132156 @ -0.000033755 0.000011426 0.000009196 -0.000045524 -0.000007060 -0.000002264 0.000036496 0.000000849 -0.000014191 -0.000073825 0.000010088 -0.000011217 0.000079865 -0.000054971 0.000014004 0.000081396 0.000010716 -0.000005482 -0.000009660 -0.000004660 0.000016720 -0.000001353 0.000005480 0.000019814 -0.000002443 -0.000006991 0.000001824 -0.000018144 0.000029077 -0.000007043 -0.000002724 -0.000008620 -0.000007714 -0.000008153 0.000013021 0.000003134 0.000003282 0.000005899 -0.000009874 -0.000005596 0.000001271 -0.000010043 -0.000003684 -0.000001348 0.000002076 -0.000008291 -0.000007736 -0.000015556 -0.000013790 0.000006718 0.000005732 0.000005156 0.000005197 0.000000473 0.000006416 0.000003567 -0.000006817 -0.000001556 0.000001100 0.000009540 0.000010513 0.000003369 0.000007104 0.000002966 0.000004870 0.000008016 -0.000000523 -0.000007142 -0.000000660 0.000001954 -0.000004128 -0.000003149 0.000000976 -0.000009992 -0.000003622 162.21159999999998 AuxInfo=1/0/N:9,10,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(9,10)/rA:25SSNCCCCCCCHHHHHHHHHHHHHHH/rB:s1;;s3;s1s4;s2s4;s3;s3;s7;s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000035705 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H15NS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.21159999999998 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(9,10)/rA:25SSNCCCCCCCHHHHHHHHHHHHHHH/rB:s1;;s3;s1s4;s2s4;s3;s3;s7;s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29840.inp" -scrdir="/scratch/" chk=000035705-Freq.chk nprocshared=8 mem=31GB #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 000035705 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 32 32 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000290 0.000076 0.101204 0.034234 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.467268e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 739.4527549462 146 324 146 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.21159999999998 AuxInfo=1/0/N:9,10,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(9,10)/rA:25SSNCCCCCCCHHHHHHHHHHHHHHH/rB:s1;;s3;s1s4;s2s4;s3;s3;s7;s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337024 0.000000 4.167633 4.192545 0.000000 2.819181 2.819421 1.494203 0.000000 1.884969 3.041055 2.490965 1.554527 0.000000 3.079489 1.889674 2.530165 1.547680 2.485074 0.000000 4.764644 5.282838 1.492666 2.470826 3.078117 3.849027 0.000000 5.315666 4.727471 1.490626 2.530810 3.823036 2.877535 2.491976 0.000000 6.160013 6.661218 2.536659 3.852577 4.359569 5.066518 1.539712 3.011349 0.000000 5.948892 5.133135 2.588446 3.228501 4.724325 3.520873 3.121044 1.553696 3.714620 0.000000 2.945008 2.973607 2.179288 1.118378 2.176737 2.168967 2.668028 3.039105 4.177177 3.209902 0.000000 2.487773 3.432947 2.729215 2.188311 1.101424 2.734008 3.498399 3.955735 4.506567 5.129373 3.093843 0.000000 2.416695 4.002286 2.802831 2.219572 1.102024 3.473483 2.818580 4.271829 4.042875 5.096738 2.532458 1.805084 0.000000 4.004138 2.416921 2.892944 2.212075 3.470523 1.102019 4.181364 2.713514 5.327521 2.948491 2.499300 3.787611 4.362643 0.000000 3.531953 2.478555 2.758645 2.192740 2.765429 1.102401 4.199766 3.009181 5.195096 4.001171 3.095134 2.554213 3.804276 1.811107 0.000000 5.054358 5.452897 2.170251 2.806493 3.634848 4.155862 1.118642 2.839110 2.185431 2.871299 2.547756 4.284896 3.346186 4.288972 4.736361 0.000000 4.270336 5.273758 2.109171 2.610709 2.631516 4.117672 1.104186 3.420869 2.152323 4.126952 2.796214 3.101926 2.027896 4.673272 4.458162 1.777741 0.000000 6.177611 5.744770 2.103383 3.437548 4.524945 3.869577 2.714076 1.104656 2.615533 2.182207 4.001222 4.498891 4.843691 3.764413 3.801353 3.203640 3.686418 0.000000 5.289077 4.340141 2.114243 2.740383 3.970991 2.479097 3.423665 1.103640 3.973034 2.187775 3.420032 3.928313 4.653977 2.239282 2.344610 3.844122 4.211304 1.756022 0.000000 6.242068 6.794930 2.744993 4.087268 4.366232 5.172501 2.184625 3.261451 1.104475 4.315531 4.659438 4.241101 4.118959 5.558784 5.072561 3.105827 2.542599 2.709830 4.013444 0.000000 6.880414 7.061521 2.915216 4.321669 5.114288 5.348258 2.213277 2.821332 1.104455 3.268882 4.592271 5.266481 4.941319 5.394438 5.481027 2.533334 3.092779 2.201713 3.815566 1.791667 0.000000 6.684038 7.437910 3.472607 4.625443 4.957392 5.968061 2.176802 4.057055 1.105311 4.569823 4.795523 5.184897 4.414882 6.261580 6.167205 2.538571 2.428188 3.686866 5.051858 1.791834 1.779860 0.000000 5.428720 4.430936 2.878203 2.972192 4.516870 3.095522 3.505719 2.217300 4.440184 1.105716 2.694307 5.074957 4.967148 2.383640 3.818952 3.104799 4.348363 3.115209 2.591577 5.070698 4.173257 5.233978 0.000000 6.377723 5.874590 2.914934 3.694297 5.080385 4.335405 2.882811 2.214184 3.303418 1.104809 3.497478 5.578726 5.224168 3.887503 4.875185 2.364654 3.915701 2.535183 3.114190 4.121852 2.767781 3.964674 1.785632 0.000000 6.876328 5.801859 3.516760 4.187140 5.690663 4.194244 4.120359 2.192948 4.472339 1.105785 4.233322 5.995228 6.136619 3.447628 4.539824 3.910720 5.161979 2.524892 2.488872 4.989510 3.823879 5.344936 1.787045 1.783787 0.000000 C7H15NS2 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 0 162.21159999999998 AuxInfo=1/0/N:9,10,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(9,10)/rA:25SSNCCCCCCCHHHHHHHHHHHHHHH/rB:s1;;s3;s1s4;s2s4;s3;s3;s7;s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.6225180 0.5453059 0.4350433 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= 22831 LenC2= 4551 LenP2D= 15023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.56D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1125.74953117608 -1125.75741800994 -0.007886833856 -1125.74717134599 0.010246663950 -1125.73063805948 0.016533286513 -1125.96619790545 -0.235559845977 -1125.96850580496 -0.002307899506 -1125.97011320582 -0.001607400862 -1125.97073279563 -0.000619589805 -1125.97086814254 -0.000135346915 -1125.97087162256 -0.000003480017 -1125.97087436841 -0.000002745852 -1125.97098091832 -0.000106549910 -1125.97098123379 -0.000000315474 -1125.97098121776 0.000000016031 -1125.97098124766 -0.000000029900 -1125.97098124893 -0.000000001271 -1125.97098124909 -0.000000000155 -1125.97098124908 0.000000000009 -1125.97098124912 -0.000000000042 -1125.97098125 19 1.121965721748e+03 -4.136259494236e+03 1.148870036292e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255570. IVT= 84836 IEndB= 84836 NGot= 4160749568 MDV= 4103082187 LenX= 4103082187 LenY= 4103060430 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749168 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178100. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.03D-15 1.28D-09 XBig12= 2.25D+02 9.96D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.03D-15 1.28D-09 XBig12= 1.12D+02 2.65D+00. 75 vectors produced by pass 2 Test12= 6.03D-15 1.28D-09 XBig12= 6.80D-01 2.11D-01. 75 vectors produced by pass 3 Test12= 6.03D-15 1.28D-09 XBig12= 1.43D-04 1.12D-03. 37 vectors produced by pass 4 Test12= 6.03D-15 1.28D-09 XBig12= 8.12D-09 7.37D-06. 3 vectors produced by pass 5 Test12= 6.03D-15 1.28D-09 XBig12= 4.97D-13 7.34D-08. 1 vectors produced by pass 6 Test12= 6.03D-15 1.28D-09 XBig12= 1.68D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 341 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.142 0.204 123.032 -6.209 3.259 79.559 229.897 0.671 250.221 -21.063 13.738 136.863 (Enter /mnt/data/applications/G09/g09/l716.exe) PT628S Fri May 5 11:27:31 2017 -88.09503 -88.09433 -14.00003 -9.95341 -9.93728 -9.93243 -9.92761 -9.92746 -9.89267 -9.89219 -7.69402 -7.69335 -5.71875 -5.71812 -5.71388 -5.71313 -5.70118 -5.70055 -0.84899 -0.76042 -0.69533 -0.67797 -0.67547 -0.63028 -0.58379 -0.54396 -0.53792 -0.50327 -0.45508 -0.44689 -0.42756 -0.40208 -0.38184 -0.37599 -0.36551 -0.35667 -0.34361 -0.33664 -0.33043 -0.32711 -0.31786 -0.30668 -0.29947 -0.29799 -0.28189 -0.23083 -0.17298 -0.16990 -0.10517 -0.01387 0.03167 0.06433 0.08051 0.08336 0.09737 0.10132 0.11689 0.12323 0.13035 0.13548 0.13797 0.14348 0.15173 0.16179 0.16272 0.17310 0.17656 0.18705 0.19639 0.20917 0.21118 0.22197 0.23803 0.26088 0.27059 0.27955 0.28495 0.30645 0.31760 0.33012 0.33629 0.34716 0.35720 0.37206 0.39504 0.40030 0.41128 0.41795 0.43893 0.44685 0.46763 0.47646 0.49426 0.51307 0.53543 0.55288 0.59721 0.61266 0.62530 0.63233 0.67940 0.75171 0.77216 0.78493 0.83665 0.85142 0.88516 0.90986 0.94410 0.96477 0.97803 0.99095 1.02442 1.05762 1.06143 1.08276 1.09199 1.10003 1.13085 1.14901 1.15955 1.20180 1.22974 1.24698 1.28743 1.34047 1.37652 1.56587 5.10136 5.10475 5.12541 5.13172 5.15334 5.18796 7.31177 7.35599 22.46006 22.53032 22.55794 22.60560 22.62187 22.63820 22.64048 31.53313 191.52577 191.59196 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S S N C C C C C C C H H H H H H H H H H H H H H H 0.064341 0.055622 -0.106318 0.034368 -0.729087 -0.767157 -0.301583 -0.395302 -0.712790 -0.690833 0.238328 0.278283 0.273907 0.286996 0.273872 0.189710 0.202311 0.233183 0.233882 0.231996 0.218489 0.218074 0.222652 0.225315 0.221742 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S S N C C C C C C C 0.064341 0.055622 -0.106318 0.272696 -0.176896 -0.206290 0.090439 0.071763 -0.044231 -0.021125 0.00000 -1.63124464e+00 1.19180468e-01 9.25180763e-03 1.45142275e+02 2.03931915e-01 1.23032373e+02 -6.20873076e+00 3.25882227e+00 7.95585614e+01 -18.9405 -6.0766 -0.0014 0.0018 0.0018 9.7259 25.4138 65.3355 79.4959 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.7071 65.1922 79.4702 99.0712 145.9772 165.8657 217.4028 224.5046 273.9459 296.4903 306.6598 345.6931 390.7558 403.5501 450.8452 491.0640 524.3787 687.7519 704.3688 767.8790 776.5986 814.0273 843.8579 865.8563 906.2950 963.6666 995.0870 1042.6428 1054.4243 1058.8676 1075.5866 1097.3695 1114.7211 1175.5573 1193.0389 1209.8035 1223.0776 1239.5483 1282.8934 1306.6318 1324.9327 1333.5301 1342.7051 1373.6495 1381.6995 1390.2384 1430.6162 1447.5817 1464.7172 1468.1238 1477.6211 1482.3605 1492.5317 1502.3352 2872.4363 2887.7063 2979.1967 2986.8725 3016.5023 3026.5884 3033.6690 3039.3816 3055.4009 3075.0414 3080.4579 3084.4466 3090.4898 3106.9242 3117.0618 4.3365 2.9439 2.7415 3.2160 3.0520 1.2607 1.5320 1.8160 2.1539 3.3381 3.1488 5.1345 2.4111 19.2734 2.3588 2.7050 2.7532 5.1854 5.8651 1.6074 1.5448 1.3350 1.3298 2.4086 2.0389 2.3434 1.6931 2.2773 2.4058 2.1989 1.2926 1.8950 1.6846 2.2895 2.1111 1.4075 1.1996 1.3542 1.1546 1.1620 1.2742 1.3462 1.2389 1.3161 1.2275 1.2333 1.0817 1.0902 1.0491 1.0486 1.0446 1.0546 1.0691 1.0739 1.0723 1.0814 1.0355 1.0357 1.0619 1.0562 1.0715 1.0700 1.0997 1.0991 1.0988 1.1004 1.1007 1.1088 1.1083 0.0013 0.0074 0.0102 0.0186 0.0383 0.0204 0.0427 0.0539 0.0952 0.1729 0.1745 0.3615 0.2169 1.8493 0.2825 0.3843 0.4460 1.4451 1.7145 0.5584 0.5489 0.5212 0.5579 1.0639 0.9867 1.2822 0.9878 1.4586 1.5759 1.4526 0.8810 1.3445 1.2333 1.8642 1.7704 1.2137 1.0573 1.2259 1.1196 1.1689 1.3178 1.4105 1.3159 1.4631 1.3807 1.4044 1.3043 1.3460 1.3261 1.3316 1.3438 1.3654 1.4032 1.4280 5.2130 5.3131 5.4151 5.4441 5.6928 5.7004 5.8102 5.8238 6.0485 6.1232 6.1435 6.1680 6.1938 6.3061 6.3444 0.4560 0.0935 0.0806 0.7547 1.3203 0.6286 0.4731 3.7691 1.4219 0.9010 1.5661 0.5228 0.8890 0.3307 0.3820 8.0780 2.5629 7.0587 0.5454 20.3692 6.5936 1.0448 3.2841 3.2538 4.4289 13.2586 1.0316 15.7059 15.2267 32.3588 1.3410 8.5968 17.2232 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