Gaussian 09 GINC-KIMIK2028 CBGUSER 000101373 EM64L-G09RevD.01 28-Jul-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 158.09049999999996 0 1 AuxInfo=1/0/N:12,10,7,5,6,8,9,11,4,3,2,1/E:(4,5)(6,7)/CRV:8.3,10.1/rA:27OOO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s7;s2s3s10;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11485.inp" -scrdir="/scratch/" chk=000101373.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 000101373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 12 8 9 11 12 11 5 6 7 8 13 14 9 15 16 10 17 18 19 20 21 22 11 23 24 25 26 27 1.4281 1.4281 1.3663 1.4312 1.2234 1.4694 1.4696 1.4614 1.5261 1.0977 1.0928 1.526 1.0959 1.0979 1.5259 1.0982 1.0977 1.097 1.0947 1.0947 1.0968 1.5122 1.0961 1.094 1.0933 1.0941 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 8 11 5 5 6 4 4 4 8 8 13 4 4 4 9 9 15 4 4 4 10 10 17 1 1 1 5 5 19 1 1 1 6 6 21 7 7 7 11 11 23 2 2 3 2 2 2 25 25 26 1 2 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 11 11 11 12 12 12 12 12 12 9 12 6 7 7 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 11 23 24 23 24 24 3 10 10 25 26 27 26 27 27 110.8222 115.4986 110.0379 110.7968 110.7995 109.8271 110.5317 112.4349 109.561 105.8266 108.5266 109.8494 110.3381 110.2647 108.8948 109.3827 108.0732 110.3389 111.3777 109.5338 110.1696 108.5486 106.7667 110.366 109.486 107.6318 111.7034 109.941 107.5888 110.3837 107.6929 109.4941 109.9047 111.6497 107.5958 111.8566 110.3218 111.8341 108.2212 104.9035 109.5099 125.8983 108.8758 125.226 108.1176 110.249 110.2519 108.7176 108.7191 110.7177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 9 9 9 8 8 8 12 12 11 11 11 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 7 7 23 23 24 24 1 1 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 9 9 9 11 11 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 5 19 20 6 21 22 3 10 25 26 27 8 13 14 8 13 14 9 15 16 9 15 16 10 17 18 10 17 18 1 19 20 1 19 20 1 19 20 1 21 22 1 21 22 1 21 22 11 23 24 11 23 24 11 23 24 2 3 2 3 2 3 59.7765 -63.5755 179.7574 -59.7373 -179.7218 63.5644 0.0004 -179.9501 179.9976 61.2739 -61.2753 56.6458 -64.3572 174.1957 179.5232 58.5202 -62.9269 -56.6108 -176.6761 64.0134 -179.4866 60.4481 -58.8625 61.6013 -61.0822 -178.96 -175.9636 61.3528 -56.525 -58.0258 64.0283 -176.6057 63.5599 -174.386 -55.02 -179.6183 -57.5642 61.8018 57.9439 176.5874 -64.0961 178.8825 -62.474 56.8424 -63.2117 55.4318 174.7483 178.8897 58.3712 -63.7723 -57.7219 -178.2405 59.616 58.8558 -61.6627 176.1938 178.8794 -1.0715 -59.3858 120.6634 57.4512 -122.4997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 162 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= 5253 NPrTT= 26403 LenC2= 4818 LenP2D= 16386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.76D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00313 0.00473 0.00760 0.01004 0.01271 0.01431 0.02131 0.02284 0.03297 0.03834 0.04446 0.04471 0.04596 0.05008 0.05199 0.05384 0.05565 0.05608 0.05740 0.06269 0.06306 0.08675 0.08890 0.09027 0.09176 0.09343 0.09495 0.10084 0.10746 0.10880 0.11444 0.11636 0.12702 0.13010 0.13299 0.14760 0.14898 0.15923 0.16045 0.16547 0.18700 0.20969 0.21663 0.23558 0.24453 0.25052 0.26104 0.28321 0.29013 0.30260 0.30352 0.33369 0.33752 0.33907 0.33938 0.33976 0.34040 0.34049 0.34142 0.34214 0.34250 0.34283 0.34340 0.34388 0.34422 0.34467 0.34503 0.35287 0.36441 0.39347 0.40054 0.41034 0.50165 0.90639 RFO step: Lambda=-7.34090083D-09. 1 2 0.00085048 0.00000052 0.00000041 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.78090 2.78360 2.64364 2.80447 2.36698 2.81073 2.81188 2.80018 2.90606 2.11688 2.08907 2.90401 2.09091 2.11540 2.91296 2.11616 2.08769 2.10062 2.08361 2.08344 2.10031 2.87042 2.09465 2.08465 2.07648 2.08417 2.08442 1.90892 2.01791 1.91780 1.97690 1.94924 1.92136 1.94067 1.91255 1.90610 1.89802 1.88429 1.92096 1.89939 1.94666 1.91023 1.90120 1.88483 1.95392 1.95508 1.88865 1.91262 1.88629 1.86361 1.94438 1.91409 1.84155 1.90930 1.93890 1.91463 1.93936 1.84219 1.91407 1.94054 1.91169 1.91495 1.95363 1.88876 1.97372 1.88609 1.89327 1.86440 2.14216 1.92971 2.21113 1.82857 1.92407 1.92463 1.94122 1.94077 1.90388 1.01066 -1.10570 3.11655 -1.01484 -3.12032 1.10122 -0.02634 3.09551 -3.13825 1.05488 -1.04843 0.99638 -1.11841 3.08306 -3.09337 1.07503 -1.00669 -1.00318 -3.09645 1.10912 3.07089 0.97762 -1.10000 1.21205 -0.94450 -2.99422 -2.89462 1.23202 -0.81770 -1.01172 1.10743 -3.05949 1.12362 -3.04041 -0.92414 -3.10722 -0.98807 1.12820 1.02220 3.06861 -1.09525 3.10889 -1.12789 0.99144 -1.11712 0.92929 3.04861 2.88372 0.80716 -1.25462 -1.21921 2.98741 0.92563 0.80541 -1.27115 2.95026 2.74167 -0.42063 -1.46337 1.65751 0.55184 -2.61046 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00005 -0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00002 -0.00003 -0.00001 0.00003 0.00002 -0.00002 0.00003 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00003 0.00001 -0.00006 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00004 0.00005 -0.00002 -0.00008 0.00008 -0.00006 0.00004 0.00004 -0.00005 0.00001 -0.00002 -0.00001 0.00000 -0.00004 -0.00004 0.00009 0.00003 0.00000 0.00005 -0.00005 -0.00006 -0.00002 0.00000 0.00009 0.00001 0.00007 -0.00004 -0.00001 0.00004 0.00002 0.00000 0.00005 0.00003 0.00000 -0.00003 -0.00003 0.00001 -0.00002 -0.00002 0.00005 0.00005 0.00005 0.00003 0.00003 0.00003 -0.00002 0.00000 -0.00005 -0.00005 -0.00003 -0.00009 -0.00007 -0.00005 -0.00011 0.00005 0.00006 0.00004 0.00007 0.00007 0.00005 0.00007 0.00008 0.00005 -0.00018 -0.00029 -0.00028 -0.00019 -0.00031 -0.00029 -0.00019 -0.00031 -0.00030 0.00074 0.00083 0.00079 0.00088 0.00085 0.00094 0.00000 0.00005 -0.00001 0.00006 0.00002 0.00002 0.00005 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00010 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00007 0.00002 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00003 0.00001 0.00002 -0.00005 0.00006 0.00005 -0.00006 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00003 -0.00007 0.00003 0.00005 0.00003 0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00013 -0.00001 0.00021 0.00020 0.00023 0.00000 -0.00003 -0.00003 -0.00018 -0.00021 -0.00021 -0.00001 -0.00005 -0.00001 0.00012 0.00008 0.00012 -0.00041 -0.00045 -0.00043 -0.00054 -0.00058 -0.00057 -0.00004 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00004 0.00002 0.00001 0.00006 0.00002 0.00001 0.00006 -0.00013 -0.00007 -0.00015 -0.00011 -0.00005 -0.00013 -0.00007 0.00000 -0.00009 0.00126 0.00112 0.00127 0.00112 0.00124 0.00110 -0.00001 0.00006 -0.00006 0.00011 -0.00003 0.00002 0.00005 0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00006 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00004 0.00000 -0.00006 -0.00003 -0.00007 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00004 -0.00002 -0.00004 0.00004 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 0.00004 0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00005 -0.00003 0.00000 -0.00003 0.00004 0.00005 -0.00002 0.00000 0.00003 -0.00002 0.00002 -0.00008 0.00005 0.00005 -0.00007 0.00002 -0.00003 -0.00004 -0.00006 -0.00001 0.00002 0.00012 0.00006 0.00002 0.00007 -0.00005 -0.00007 -0.00003 0.00013 0.00008 0.00023 0.00028 0.00020 -0.00002 0.00001 -0.00001 -0.00018 -0.00016 -0.00018 -0.00001 -0.00007 -0.00004 0.00013 0.00006 0.00010 -0.00036 -0.00039 -0.00038 -0.00051 -0.00055 -0.00053 -0.00006 -0.00003 -0.00008 -0.00007 -0.00004 -0.00009 -0.00007 -0.00004 -0.00009 0.00005 0.00005 0.00008 0.00008 0.00008 0.00011 0.00009 0.00009 0.00012 -0.00031 -0.00036 -0.00043 -0.00030 -0.00036 -0.00042 -0.00026 -0.00031 -0.00038 0.00200 0.00195 0.00206 0.00201 0.00209 0.00203 2.78089 2.78366 2.64358 2.80458 2.36695 2.81075 2.81192 2.80021 2.90606 2.11687 2.08906 2.90398 2.09091 2.11540 2.91300 2.11615 2.08769 2.10063 2.08362 2.08344 2.10030 2.87048 2.09462 2.08465 2.07649 2.08415 2.08440 1.90888 2.01791 1.91775 1.97687 1.94917 1.92137 1.94067 1.91256 1.90608 1.89801 1.88431 1.92099 1.89938 1.94662 1.91028 1.90117 1.88483 1.95392 1.95507 1.88861 1.91265 1.88630 1.86363 1.94439 1.91410 1.84157 1.90933 1.93890 1.91458 1.93932 1.84219 1.91404 1.94057 1.91174 1.91493 1.95364 1.88880 1.97370 1.88611 1.89318 1.86444 2.14220 1.92963 2.21116 1.82854 1.92403 1.92457 1.94122 1.94079 1.90400 1.01072 -1.10568 3.11662 -1.01488 -3.12039 1.10119 -0.02621 3.09559 -3.13802 1.05515 -1.04824 0.99636 -1.11841 3.08304 -3.09355 1.07487 -1.00686 -1.00319 -3.09652 1.10908 3.07102 0.97768 -1.09990 1.21169 -0.94489 -2.99460 -2.89513 1.23147 -0.81823 -1.01178 1.10740 -3.05957 1.12355 -3.04046 -0.92423 -3.10729 -0.98811 1.12811 1.02225 3.06866 -1.09517 3.10897 -1.12780 0.99155 -1.11703 0.92938 3.04873 2.88341 0.80679 -1.25505 -1.21952 2.98705 0.92521 0.80515 -1.27147 2.94987 2.74367 -0.41869 -1.46131 1.65952 0.55393 -2.60842 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.004973 0.000851 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.514538e-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 R26 R27 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 12 8 9 11 12 11 5 6 7 8 13 14 9 15 16 10 17 18 19 20 21 22 11 23 24 25 26 27 1.4716 1.473 1.399 1.4841 1.2526 1.4874 1.488 1.4818 1.5378 1.1202 1.1055 1.5367 1.1065 1.1194 1.5415 1.1198 1.1048 1.1116 1.1026 1.1025 1.1114 1.519 1.1084 1.1031 1.0988 1.1029 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 8 11 5 5 6 4 4 4 8 8 13 4 4 4 9 9 15 4 4 4 10 10 17 1 1 1 5 5 19 1 1 1 6 6 21 7 7 7 11 11 23 2 2 3 2 2 2 25 25 26 1 2 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 11 11 11 12 12 12 12 12 12 9 12 6 7 7 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 11 23 24 23 24 24 3 10 10 25 26 27 26 27 27 109.373 115.6178 109.8821 113.2678 111.6834 110.0859 111.1925 109.5812 109.2115 108.7483 107.9621 110.0627 108.8273 111.5354 109.4483 108.9306 107.9929 111.9516 112.018 108.2118 109.5848 108.0766 106.7772 111.4048 109.6695 105.5133 109.3947 111.0909 109.7004 111.117 105.5496 109.6681 111.1847 109.5316 109.7186 111.935 108.2182 113.086 108.0649 108.4761 106.8221 122.7366 110.564 126.6885 104.7693 110.2412 110.2735 111.2239 111.1979 109.0844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 9 9 9 8 8 8 12 12 11 11 11 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 7 7 23 23 24 1 1 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 8 8 8 9 9 9 11 11 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.09049999999996 AuxInfo=1/0/N:12,10,7,5,6,8,9,11,4,3,2,1/E:(4,5)(6,7)/CRV:8.3,10.1/rA:27OOO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s7;s2s3s10;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.402539 0.000000 6.963967 2.307312 0.000000 2.846259 4.795461 4.263435 0.000000 2.425971 5.060907 4.926669 1.469412 0.000000 2.426173 6.069833 5.107746 1.469596 2.408051 0.000000 4.196785 3.701373 2.817047 1.461405 2.412420 2.412611 0.000000 1.428063 6.444039 6.408209 2.451418 1.526121 2.826784 3.758967 0.000000 1.428101 7.245342 6.545270 2.451815 2.826886 1.526013 3.759235 2.351327 0.000000 5.119482 2.343159 2.432644 2.452391 2.895199 3.764868 1.525901 4.286718 4.902469 0.000000 6.509813 1.366292 1.223411 3.799569 4.288946 4.927372 2.516594 5.744753 6.224946 1.512212 0.000000 8.748436 1.431158 2.716431 6.103335 6.413171 7.288841 4.879956 7.834106 8.549432 3.677185 2.366116 0.000000 2.709999 5.283957 4.912708 2.120245 1.097670 2.700802 2.662488 2.157697 3.255691 3.274364 4.440779 6.530256 0.000000 3.331755 4.469792 4.824816 2.139869 1.092807 3.378379 2.723289 2.105459 3.796395 2.581313 3.967755 5.854229 1.778034 0.000000 3.361437 6.255584 5.087584 2.116690 3.366802 1.095948 2.674294 3.808852 2.147788 4.061573 5.056193 7.389959 3.711919 4.226513 0.000000 2.704903 6.299791 5.103349 2.117247 2.694198 1.097889 2.661432 3.249463 2.155487 4.096824 5.087856 7.431200 2.521291 3.721075 1.775675 0.000000 4.395179 4.001269 2.752639 2.124117 2.693519 2.695841 1.098229 4.097672 4.099024 2.165665 2.752456 5.024747 2.473428 3.112756 3.067019 2.474516 0.000000 4.797000 3.990884 2.736005 2.100787 3.364813 2.629364 1.097668 4.549531 4.049163 2.144498 2.736075 5.017084 3.664541 3.726887 2.416962 2.968102 1.762524 0.000000 2.070700 6.561878 6.739726 2.760681 2.184155 3.259214 4.114114 1.096960 2.630607 4.463969 5.973743 7.986430 3.081159 2.442698 4.051446 3.949332 4.689845 4.783620 0.000000 2.045664 6.908838 7.043981 3.399918 2.160309 3.807450 4.562929 1.094689 3.285712 4.923846 6.329754 8.279323 2.459181 2.443546 4.838234 4.038768 4.761820 5.457551 1.768448 0.000000 2.046468 8.170975 7.258636 3.399943 3.807399 2.159747 4.562622 3.286205 1.094681 5.836124 7.073474 9.427590 4.045476 4.826526 2.495366 2.458423 4.763168 4.723057 3.613143 4.082456 0.000000 2.070749 7.375464 6.874311 2.760816 3.259516 2.183306 4.114116 2.630595 1.096847 5.076954 6.451804 8.711903 3.954547 4.035452 2.486363 3.079272 4.690820 4.293232 2.431336 3.612698 1.768430 0.000000 5.320839 2.580805 3.114631 2.699428 3.266420 4.047228 2.166020 4.418099 5.010043 1.096134 2.127183 3.936157 3.925966 2.848849 4.223918 4.625113 3.075708 2.492491 4.320901 5.123408 5.994263 4.943573 0.000000 5.017159 2.513218 3.081889 2.763360 2.609345 4.141733 2.183332 4.000664 5.109656 1.094003 2.081972 3.867529 2.873611 2.001668 4.676097 4.368619 2.525431 3.070917 4.268660 4.416120 6.085780 5.354094 1.788667 0.000000 9.412791 2.053456 3.787376 6.846703 7.034725 8.118315 5.734610 8.388148 9.295098 4.394531 3.275634 1.093309 7.205293 6.344377 8.265857 8.314229 5.942581 5.936550 8.467933 8.758279 10.224304 9.396019 4.505176 4.433052 0.000000 8.921845 2.080690 2.717578 6.371169 6.589462 7.474214 5.080254 8.067219 8.788137 4.042136 2.666115 1.094143 6.522778 6.096477 7.631570 7.455849 4.985250 5.286662 8.358767 8.448464 9.615518 9.079061 4.549071 4.113454 1.777703 0.000000 9.137658 2.080711 2.717623 6.372046 6.905520 7.458020 5.090577 8.317941 8.771653 4.042736 2.666160 1.094124 7.079994 6.446935 7.397299 7.645569 5.304051 4.988258 8.419763 8.874436 9.602134 8.882884 4.180196 4.487260 1.777703 1.800349 0.000000 2.9598864 0.3399697 0.3151295 -9.94940 -9.93407 -9.93342 -9.91719 -9.91508 -9.91495 -9.90717 -1.03338 -0.95346 -0.95325 -0.85310 -0.72446 -0.70506 -0.67251 -0.62720 -0.59395 -0.56197 -0.51226 -0.50561 -0.46690 -0.45340 -0.43951 -0.43064 -0.42379 -0.41736 -0.41447 -0.40632 -0.38470 -0.37587 -0.35571 -0.34822 -0.34189 -0.33595 -0.31926 -0.31611 -0.30489 -0.29896 -0.26436 -0.24873 -0.23232 -0.20001 -0.17094 -0.03802 0.05744 0.07180 0.08028 0.09002 0.09668 0.10449 0.11457 0.13132 0.13597 0.13975 0.14981 0.15825 0.16356 0.16569 0.17364 0.18010 0.18571 0.18892 0.19836 0.20083 0.20890 0.21144 0.21567 0.22261 0.23066 0.24578 0.24930 0.25419 0.27511 0.28299 0.30036 0.31432 0.32850 0.33039 0.33729 0.34231 0.36380 0.36842 0.38028 0.38606 0.40163 0.40784 0.43046 0.44099 0.45102 0.47106 0.47720 0.51878 0.52627 0.54187 0.61251 0.61939 0.66329 0.68576 0.71651 0.74085 0.77217 0.81559 0.82636 0.83588 0.85175 0.85492 0.88951 0.89764 0.91752 0.93187 0.96799 0.97768 1.00439 1.01009 1.03762 1.04995 1.06310 1.06815 1.07758 1.11646 1.12423 1.13313 1.16324 1.16933 1.20273 1.22319 1.26541 1.29504 1.40964 1.50042 1.56043 1.65051 1.72072 1.72551 22.40556 22.48829 22.51045 22.55968 22.58079 22.62345 22.65198 22.67556 31.55155 41.50413 41.53715 41.53957 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 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 -18.81139 -18.76313 -18.75284 -13.99116 -10.02846 -9.94940 -9.93407 -9.93342 -9.91719 -9.91508 -9.91495 -9.90717 -1.03338 -0.95346 -0.95325 -0.85310 -0.72446 -0.70506 -0.67251 -0.62720 -0.59395 -0.56197 -0.51226 -0.50561 -0.46690 -0.45340 -0.43951 -0.43064 -0.42379 -0.41736 -0.41447 -0.40632 -0.38470 -0.37587 -0.35571 -0.34822 -0.34189 -0.33595 -0.31926 -0.31611 -0.30489 -0.29896 -0.26436 -0.24873 -0.23232 -0.20001 -0.17094 -0.03802 0.05744 0.07180 0.08028 0.09002 0.09668 0.10449 0.11457 0.13132 0.13597 0.13975 0.14981 0.15825 0.16356 0.16569 0.17364 0.18010 0.18571 0.18892 0.19836 0.20083 0.20890 0.21144 0.21567 0.22261 0.23066 0.24578 0.24930 0.25419 0.27511 0.28299 0.30036 0.31432 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1.111436 5.030899 6.315176 8.699494 3.995668 4.066771 2.484463 3.096256 4.773332 4.218904 2.468231 3.664343 1.810439 0.000000 5.298240 2.841084 3.019967 2.638010 3.309545 3.968287 2.161746 4.384864 4.890053 1.108440 2.140112 4.172875 4.060717 2.893010 4.073698 4.649506 3.088662 2.556410 4.173373 5.165058 5.891188 4.710856 0.000000 5.360998 2.458790 3.280861 2.905504 2.929304 4.318895 2.219601 4.300069 5.329656 1.103147 2.141548 3.923869 3.290012 2.258821 4.741141 4.640684 2.524870 3.097279 4.441076 4.798908 6.325894 5.465248 1.775757 0.000000 9.685748 2.059441 3.798078 6.956525 7.299848 8.198046 5.760222 8.662225 9.418184 4.456854 3.318602 1.098827 7.532602 6.604558 8.217393 8.462808 5.879756 5.968169 8.656514 9.142332 10.344502 9.428823 4.788526 4.383123 0.000000 9.271338 2.133396 2.711485 6.463979 6.991680 7.488427 5.069651 8.464316 8.871031 4.143899 2.734489 1.102897 7.063192 6.533396 7.409466 7.593234 4.988527 5.100237 8.618019 9.030323 9.677553 9.024421 4.754125 4.308691 1.816934 0.000000 9.373377 2.133901 2.725293 6.493412 7.193015 7.568537 5.237382 8.528299 8.838917 4.114403 2.732371 1.103029 7.532413 6.688724 7.355551 7.922052 5.531626 5.117033 8.453529 9.200262 9.690572 8.771047 4.305681 4.493926 1.816760 1.796822 0.000000 2.9239941 0.3237204 0.2989691 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= 147 147 147 147 147 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26403 LenC2= 4790 LenP2D= 16241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.17D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -593.250109739593 -593.324012791378 -0.073903051785 -593.384463883658 -0.060451092280 -593.009841511680 0.374622371978 -593.446979474825 -0.437137963145 -593.472648371301 -0.025668896476 -593.481159233804 -0.008510862503 -593.481397323420 -0.000238089616 -593.481400529997 -0.000003206577 -593.481427330179 -0.000026800182 -593.481427379884 -0.000000049705 -593.481427439364 -0.000000059480 -593.481427452114 -0.000000012749 -593.481427460151 -0.000000008037 -593.481427460374 -0.000000000224 -593.481427460405 -0.000000000030 -593.481427460400 0.000000000004 -593.481427460 17 5.915429422850e+02 -2.861950027661e+03 9.397895830083e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.52831737e-01 -4.29087270e-01 2.65229554e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027824568 -0.004237953 -0.018034661 0.002804832 -0.017958058 0.007684499 -0.018484243 0.035726485 -0.017248588 -0.003869839 -0.002513915 0.008680889 0.010107920 -0.008293727 0.010799971 0.004066372 -0.000993530 0.010398073 -0.006582736 -0.001721302 0.009398555 -0.007169789 -0.009191137 -0.004643778 -0.000737402 0.015221658 0.002285063 -0.007475328 0.006638333 -0.004810885 0.033755940 -0.018675239 0.014489733 -0.024430725 -0.000038617 -0.002397878 0.000274751 0.000210029 -0.014215795 -0.008106452 -0.001943371 0.002245095 -0.004030596 0.004838480 0.003751725 0.002436728 0.004788061 -0.012998586 -0.002463074 0.002715718 -0.012887816 0.000340090 0.004623644 0.002220513 -0.004490687 -0.001551064 0.010410634 0.003639193 -0.003228705 -0.004814656 0.005324498 0.002158610 -0.003559771 -0.003783271 -0.000364711 0.010643409 0.002648645 -0.004797177 0.004339697 0.002990759 -0.007533487 0.001312017 0.000983798 -0.005748424 0.002572427 -0.002498410 0.004758734 -0.005583068 -0.003075543 0.007110666 -0.000036814 0.035726485 0.010091047 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -593.494209004111 -593.494239033520 -0.000030029409 -593.494239120296 -0.000000086776 -593.494239223297 -0.000000103001 -593.494239254802 -0.000000031504 -593.494239256804 -0.000000002002 -593.494239256983 -0.000000000179 -593.494239256993 -0.000000000011 -593.494239256992 0.000000000001 -593.494239257 9 5.907012077088e+02 -2.832936395711e+03 9.258979316446e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 -18.810562 -18.764126 -18.757201 -13.996686 -10.032357 -9.952958 -9.938943 -9.937885 -9.926129 -9.922858 -9.921834 -9.915930 -1.010627 -0.932932 -0.930877 -0.842460 -0.719555 -0.698217 -0.664650 -0.625574 -0.586395 -0.561639 -0.505154 -0.501838 -0.462723 -0.443308 -0.431846 -0.420799 -0.418820 -0.415052 -0.410013 -0.396974 -0.378618 -0.376274 -0.352224 -0.350877 -0.341556 -0.331938 -0.315190 -0.312360 -0.307133 -0.297754 -0.261067 -0.255684 -0.231589 -0.202048 -0.172635 -0.048682 0.039246 0.052673 0.079848 0.086387 0.094541 0.099972 0.106112 0.124684 0.129065 0.133841 0.141722 0.144928 0.149424 0.162029 0.166337 0.170841 0.171860 0.179543 0.189117 0.194991 0.199661 0.205636 0.209704 0.222824 0.225523 0.229124 0.247875 0.249312 0.261880 0.279402 0.288605 0.308339 0.316702 0.319476 0.323028 0.332102 0.354671 0.365827 0.371084 0.373875 0.384989 0.392732 0.423241 0.430606 0.450930 0.453839 0.468295 0.500263 0.502185 0.517946 0.600723 0.618828 0.663927 0.681592 0.719321 0.740123 0.763062 0.805018 0.818586 0.834870 0.847177 0.854539 0.869707 0.886383 0.904081 0.924726 0.951948 0.974456 0.987344 1.001233 1.016713 1.038990 1.047343 1.070669 1.083872 1.088516 1.117946 1.133326 1.136528 1.149629 1.186784 1.206399 1.235581 1.270056 1.396939 1.485199 1.536048 1.637418 1.705835 1.713285 22.391352 22.474979 22.501395 22.552395 22.570094 22.608409 22.648984 22.656459 31.535878 41.494190 41.524232 41.538576 29.116103 29.117144 29.118333 22.049447 15.957444 15.958570 15.958488 15.958450 15.958302 15.957360 15.957504 15.955217 2.490859 2.822599 2.391261 1.820089 1.531411 1.500380 1.629570 1.661987 1.539806 1.608762 1.647294 1.495132 1.233146 1.205487 1.292554 1.360036 1.175963 1.853890 1.208843 1.496268 1.196236 1.568182 1.297844 1.359779 1.658264 1.376996 1.167753 1.402786 2.194399 1.421976 2.304534 2.036123 2.427942 2.232077 1.678015 2.265899 2.018878 1.935919 1.148330 1.238516 1.272797 1.323711 1.317297 1.604936 1.328067 1.314654 1.258757 1.650778 1.306019 1.447705 1.130302 1.382803 1.518971 1.390245 1.715593 1.451364 1.370113 1.466686 1.485850 1.518512 1.280321 1.510569 1.476634 1.412360 1.484445 1.447142 1.785054 1.924275 1.744185 1.870307 1.954260 1.941245 1.930511 1.656254 1.964133 1.949290 1.962619 1.929907 1.909593 2.253947 1.907907 2.061559 1.962714 3.030772 1.968079 2.468889 2.066894 2.175446 2.315181 2.636187 2.509129 2.460126 2.595512 2.681687 2.636978 2.812682 2.766091 2.730042 2.875604 2.931071 2.816126 2.983989 2.762948 2.898917 2.994528 3.065506 2.621726 2.553747 2.621820 2.711520 2.634981 2.636129 2.699426 2.733197 2.729017 2.628934 2.738145 2.722215 2.762283 2.730538 3.086687 3.029085 3.732940 5.012487 5.227546 5.327826 57.405555 57.401704 57.391400 57.412395 57.398311 57.383116 57.389083 57.382605 80.072372 105.850246 105.847474 105.841491 5.907012077088D+02 PT1422.200S 2017-07-28T00:43:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N C C C C C C C C H H H H H H H H H H H H H H H -0.223113 -0.231361 -0.218793 -0.058741 -0.348019 -0.363595 -0.353458 -0.346268 -0.333815 -0.533458 0.220480 -0.526661 0.197512 0.210786 0.218581 0.197235 0.199962 0.237216 0.195422 0.217075 0.217725 0.195591 0.263697 0.249354 0.237545 0.239166 0.239935 0.00000 -9.95296 -9.93894 -9.93789 -9.92613 -9.92286 -9.92183 -9.91593 -1.01063 -0.93293 -0.93088 -0.84246 -0.71956 -0.69822 -0.66465 -0.62557 -0.58640 -0.56164 -0.50515 -0.50184 -0.46272 -0.44331 -0.43185 -0.42080 -0.41882 -0.41505 -0.41001 -0.39697 -0.37862 -0.37627 -0.35222 -0.35088 -0.34156 -0.33194 -0.31519 -0.31236 -0.30713 -0.29775 -0.26107 -0.25568 -0.23159 -0.20205 -0.17264 -0.04868 0.03925 0.05267 0.07985 0.08639 0.09454 0.09997 0.10611 0.12468 0.12906 0.13384 0.14172 0.14493 0.14942 0.16203 0.16634 0.17084 0.17186 0.17954 0.18912 0.19499 0.19966 0.20564 0.20970 0.22282 0.22552 0.22912 0.24788 0.24931 0.26188 0.27940 0.28861 0.30834 0.31670 0.31948 0.32303 0.33210 0.35467 0.36583 0.37108 0.37387 0.38499 0.39273 0.42324 0.43061 0.45093 0.45384 0.46829 0.50026 0.50219 0.51795 0.60072 0.61883 0.66393 0.68159 0.71932 0.74012 0.76306 0.80502 0.81859 0.83487 0.84718 0.85454 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13243 0.85935 0.95020 0.90141 1.15717 0.96725 1.27607 0.39005 0.17293 0.43919 1.13243 0.85926 0.95453 0.88943 0.97689 1.17592 1.25625 0.16265 0.38393 0.47561 1.13254 0.85916 0.97697 0.85511 1.29680 1.06459 1.01442 0.43232 0.23023 0.38053 1.15943 0.83086 0.83195 0.75940 0.89457 0.90542 1.20262 0.06522 0.05498 0.38752 1.17432 0.81420 0.73325 0.61312 0.89731 0.84313 0.89786 0.07870 0.10771 0.17180 1.17433 0.81419 0.73389 0.60656 0.85063 0.85282 0.93126 0.05632 0.12832 0.19832 1.17433 0.81423 0.73213 0.62610 0.79351 0.91575 0.92175 0.01693 0.12964 0.21421 1.17441 0.81415 0.74399 0.61656 0.81768 0.81803 0.95111 0.08473 0.11636 0.18701 1.17441 0.81414 0.74424 0.61468 0.89887 0.78635 0.90113 0.12919 0.09688 0.15808 1.17423 0.81415 0.72649 0.64831 0.84612 0.91456 0.93315 0.08132 0.15831 0.21226 1.17469 0.81393 0.80680 0.26226 0.88100 0.82826 0.71091 0.04499 0.05941 0.17913 1.17437 0.81434 0.75167 0.67228 0.68811 0.96280 0.97808 0.07395 0.18636 0.20291 0.50883 0.30058 0.51594 0.27458 0.51355 0.27122 0.50933 0.29784 0.51055 0.30016 0.51236 0.24348 0.51199 0.29611 0.51579 0.26942 0.51578 0.26945 0.51207 0.29459 0.50192 0.24078 0.51000 0.24056 0.51304 0.25287 0.50990 0.24772 0.50986 0.24844 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 O O O N C C C C C C C C H H H H H H H H H H H H H H H -0.246053 -0.266881 -0.242669 -0.091953 -0.331398 -0.346639 -0.338572 -0.324029 -0.317969 -0.508898 0.238620 -0.504865 0.190587 0.209482 0.215232 0.192833 0.189298 0.244156 0.191904 0.214784 0.214770 0.193341 0.257305 0.249438 0.234084 0.242388 0.241701 0.00000 -7.74134911e-01 -4.55392689e-01 2.40887944e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9677 -1.1575 0.0612 2.2837 -73.7703 -72.8154 -72.1363 7.3908 2.2098 0.6484 -0.8630 0.0920 0.7710 7.3908 2.2098 0.6484 -157.3312 -7.0232 -4.6281 29.1712 -3.9657 11.1669 -4.8911 0.9990 -2.1707 1.6775 -3688.8539 -472.5693 -146.4795 156.7268 61.9148 16.2322 -6.3839 15.7052 -15.2363 -726.8364 -664.8116 -105.1423 2.3259 4.7961 -4.5525 0 -593.4942393 4.376E-9 1.149E-5 -0.6416235,0.0683919,0.5732315,5.4948889,1.6429565,0.4820617 C01 [X(C8H15N1O3)] -0.7741349 -0.4553927 0.0240888 @ -0.000000242 -0.000016526 -0.000006611 0.000044157 0.000010050 0.000008447 0.000004707 -0.000007964 -0.000005114 -0.000002835 0.000002324 0.000011980 -0.000004326 -0.000009436 0.000007174 0.000005953 -0.000002759 -0.000005783 0.000001249 0.000010414 -0.000009683 0.000001534 0.000009647 0.000004830 -0.000007838 0.000011942 -0.000001805 0.000014941 -0.000036149 0.000001468 -0.000037886 0.000013611 -0.000012276 -0.000033831 0.000029736 0.000002665 0.000001538 -0.000009175 0.000002055 -0.000000724 0.000000557 0.000009771 -0.000001142 0.000001084 -0.000013709 0.000002899 -0.000008469 -0.000010294 0.000006178 -0.000007927 -0.000005171 -0.000001331 -0.000001135 -0.000005827 0.000000800 0.000000273 0.000011715 -0.000001016 -0.000009083 0.000014491 0.000003897 -0.000000703 -0.000005931 0.000003090 0.000005155 -0.000003850 0.000000158 0.000013195 0.000006025 -0.000009471 0.000008693 0.000004286 -0.000001460 0.000000051 0.000006206 0.000004217 -0.000009937 -0.000003103 0.000006783 0.000002531 -0.000001956 158.09049999999996 AuxInfo=1/0/N:12,10,7,5,6,8,9,11,4,3,2,1/E:(4,5)(6,7)/CRV:8.3,10.1/rA:27OOO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s7;s2s3s10;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000101373 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.09049999999996 0 1 AuxInfo=1/0/N:12,10,7,5,6,8,9,11,4,3,2,1/E:(4,5)(6,7)/CRV:8.3,10.1/rA:27OOO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s7;s2s3s10;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12152.inp" -scrdir="/scratch/" chk=000101373-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000101373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000313 0.000072 0.131646 0.033235 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.024939e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 722.8430241530 150 348 150 47 47 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 0 158.09049999999996 AuxInfo=1/0/N:12,10,7,5,6,8,9,11,4,3,2,1/E:(4,5)(6,7)/CRV:8.3,10.1/rA:27OOO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s7;s2s3s10;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.654563 0.000000 7.206461 2.328329 0.000000 2.912734 4.897951 4.315914 0.000000 2.486418 5.313779 5.269958 1.487374 0.000000 2.482418 6.151102 5.126138 1.487981 2.435511 0.000000 4.311214 3.728088 2.918021 1.481794 2.479772 2.457460 0.000000 1.471588 6.688356 6.648029 2.479562 1.537820 2.864609 3.825060 0.000000 1.473017 7.359142 6.533134 2.478810 2.867837 1.536736 3.809464 2.402802 0.000000 5.297274 2.399396 2.479832 2.505911 3.088442 3.819730 1.541475 4.436969 4.964034 0.000000 6.708111 1.398952 1.252551 3.835317 4.539369 4.944255 2.536275 5.933436 6.241397 1.518961 0.000000 9.052106 1.484063 2.732998 6.232453 6.744961 7.380353 4.949600 8.143303 8.666538 3.773823 2.440248 0.000000 2.777295 5.608241 5.502892 2.161428 1.120202 2.742882 2.780313 2.180242 3.311096 3.559051 4.847251 6.975362 0.000000 3.427197 4.707135 5.129881 2.129912 1.105491 3.397179 2.718659 2.163291 3.854495 2.727677 4.189265 6.179383 1.800211 0.000000 3.431573 6.215091 4.849865 2.121552 3.392125 1.106461 2.665488 3.855518 2.172117 4.011715 4.903305 7.315407 3.755054 4.229333 0.000000 2.764375 6.459179 5.368305 2.165655 2.743325 1.119424 2.768448 3.300550 2.175052 4.251585 5.259176 7.635358 2.574696 3.763044 1.800714 0.000000 4.575751 3.959286 3.155743 2.166538 2.734562 2.836337 1.119823 4.179446 4.246581 2.188010 2.871589 5.083891 2.563727 3.035080 3.175978 2.688456 0.000000 4.836864 4.021517 2.570891 2.106997 3.411084 2.584137 1.104757 4.584992 4.014155 2.157184 2.654917 5.031830 3.729386 3.749629 2.311388 2.954175 1.785690 0.000000 2.121897 6.711327 6.759333 2.754450 2.176206 3.280145 4.118291 1.111602 2.677912 4.501169 6.006857 8.167987 3.098954 2.470845 4.076363 3.991793 4.715811 4.783171 0.000000 2.061371 7.249062 7.439689 3.442971 2.191104 3.846404 4.657318 1.102601 3.331238 5.147000 6.636524 8.718375 2.484082 2.544675 4.887701 4.085120 4.853207 5.517941 1.810449 0.000000 2.063010 8.288700 7.265382 3.443442 3.852162 2.191258 4.637398 3.331167 1.102507 5.915168 7.105294 9.544462 4.100716 4.889062 2.555853 2.481437 4.954630 4.697363 3.664515 4.112402 0.000000 2.122997 7.393466 6.638981 2.749659 3.276903 2.176900 4.099271 2.676016 1.111436 5.030899 6.315176 8.699493 3.995667 4.066771 2.484462 3.096256 4.773331 4.218904 2.468230 3.664343 1.810439 0.000000 5.298241 2.841083 3.019966 2.638010 3.309545 3.968287 2.161746 4.384864 4.890054 1.108440 2.140111 4.172875 4.060717 2.893010 4.073698 4.649506 3.088663 2.556410 4.173373 5.165059 5.891188 4.710855 0.000000 5.360999 2.458789 3.280861 2.905505 2.929305 4.318895 2.219602 4.300069 5.329657 1.103147 2.141548 3.923869 3.290012 2.258821 4.741142 4.640684 2.524871 3.097280 4.441076 4.798909 6.325895 5.465248 1.775757 0.000000 9.685749 2.059442 3.798078 6.956525 7.299848 8.198046 5.760222 8.662225 9.418184 4.456854 3.318602 1.098827 7.532602 6.604557 8.217393 8.462808 5.879757 5.968169 8.656514 9.142333 10.344502 9.428823 4.788526 4.383123 0.000000 9.271338 2.133396 2.711485 6.463979 6.991680 7.488427 5.069651 8.464316 8.871031 4.143899 2.734489 1.102898 7.063191 6.533396 7.409466 7.593233 4.988527 5.100236 8.618018 9.030323 9.677553 9.024420 4.754124 4.308691 1.816934 0.000000 9.373378 2.133901 2.725293 6.493412 7.193016 7.568536 5.237382 8.528299 8.838917 4.114402 2.732371 1.103029 7.532413 6.688724 7.355551 7.922052 5.531626 5.117033 8.453529 9.200263 9.690572 8.771047 4.305681 4.493925 1.816760 1.796821 0.000000 C8H15NO3 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 0 158.09049999999996 AuxInfo=1/0/N:12,10,7,5,6,8,9,11,4,3,2,1/E:(4,5)(6,7)/CRV:8.3,10.1/rA:27OOO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s7;s2s3s10;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.9239948 0.3237204 0.2989691 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= 5253 NPrTT= 26403 LenC2= 4790 LenP2D= 16241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.17D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -593.273992895762 -593.339472905188 -0.065480009426 -593.380074431426 -0.040601526237 -593.087895890732 0.292178540693 -593.470484234226 -0.382588343494 -593.492533260993 -0.022049026767 -593.494231570677 -0.001698309684 -593.494295821546 -0.000064250870 -593.494304950584 -0.000009129037 -593.494241662514 0.000063288070 -593.494241769191 -0.000000106677 -593.494241753461 0.000000015729 -593.494241859032 -0.000000105571 -593.494241871773 -0.000000012741 -593.494241871974 -0.000000000200 -593.494241872001 -0.000000000028 -593.494241872 16 5.907012478524e+02 -2.832936391566e+03 9.258978776885e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 939524096 MDV= 875302466 LenX= 875302466 LenY= 875279525 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= 11325 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862845. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.76D-15 1.19D-09 XBig12= 1.14D+02 5.06D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.76D-15 1.19D-09 XBig12= 8.94D+01 4.08D+00. 81 vectors produced by pass 2 Test12= 5.76D-15 1.19D-09 XBig12= 1.68D-01 5.46D-02. 81 vectors produced by pass 3 Test12= 5.76D-15 1.19D-09 XBig12= 6.53D-05 9.10D-04. 41 vectors produced by pass 4 Test12= 5.76D-15 1.19D-09 XBig12= 3.82D-09 5.15D-06. 3 vectors produced by pass 5 Test12= 5.76D-15 1.19D-09 XBig12= 2.89D-13 5.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 368 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.881 -3.696 99.865 1.694 0.471 76.941 165.758 -4.799 183.434 -0.140 2.389 128.967 (Enter /mnt/data/applications/G09/g09/l716.exe) PT945.300S 2017-07-28T00:48:03.000+02:00 -18.81056 -18.76413 -18.75719 -13.99669 -10.03236 -9.95296 -9.93894 -9.93788 -9.92614 -9.92285 -9.92184 -9.91593 -1.01063 -0.93293 -0.93087 -0.84246 -0.71956 -0.69822 -0.66465 -0.62557 -0.58639 -0.56164 -0.50515 -0.50184 -0.46272 -0.44331 -0.43184 -0.42080 -0.41882 -0.41505 -0.41001 -0.39697 -0.37862 -0.37628 -0.35223 -0.35088 -0.34156 -0.33194 -0.31519 -0.31236 -0.30713 -0.29776 -0.26107 -0.25568 -0.23159 -0.20205 -0.17264 -0.04868 0.03924 0.05267 0.07984 0.08638 0.09454 0.09997 0.10611 0.12468 0.12906 0.13384 0.14172 0.14492 0.14942 0.16203 0.16633 0.17084 0.17186 0.17954 0.18911 0.19499 0.19966 0.20563 0.20970 0.22282 0.22552 0.22912 0.24787 0.24930 0.26187 0.27940 0.28860 0.30834 0.31669 0.31947 0.32302 0.33210 0.35467 0.36583 0.37108 0.37386 0.38499 0.39273 0.42324 0.43060 0.45091 0.45382 0.46828 0.50026 0.50219 0.51795 0.60072 0.61883 0.66392 0.68159 0.71932 0.74012 0.76305 0.80502 0.81860 0.83487 0.84719 0.85456 0.86970 0.88638 0.90411 0.92473 0.95195 0.97444 0.98735 1.00124 1.01671 1.03899 1.04735 1.07067 1.08386 1.08852 1.11794 1.13332 1.13653 1.14963 1.18677 1.20639 1.23558 1.27005 1.39692 1.48520 1.53603 1.63741 1.70583 1.71329 22.39135 22.47498 22.50140 22.55240 22.57009 22.60841 22.64899 22.65646 31.53587 41.49419 41.52424 41.53857 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 O O O N C C C C C C C C H H H H H H H H H H H H H H H -0.246017 -0.266875 -0.242661 -0.091812 -0.331322 -0.346731 -0.338829 -0.324119 -0.318002 -0.508854 0.238611 -0.504875 0.190565 0.209456 0.215252 0.192854 0.189354 0.244211 0.191930 0.214803 0.214770 0.193352 0.257313 0.249438 0.234089 0.242388 0.241710 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N C C C C C C C C -0.246017 -0.266875 -0.242661 -0.091812 0.068699 0.061375 0.094736 0.082614 0.090120 -0.002103 0.238611 0.213312 0.00000 7.72367705e-01 -4.56017739e-01 -5.30179846e-02 1.28881003e+02 -3.69600181e+00 9.98646347e+01 1.69430685e+00 4.71316412e-01 7.69408328e+01 -0.0010 -0.0010 -0.0003 6.0138 10.3828 17.4497 32.0622 41.9409 74.6281 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 29.6279 41.0850 74.6162 80.5685 88.3367 155.3014 194.4531 207.1150 238.4136 253.3396 311.0953 323.6182 397.8391 448.5526 451.2850 473.9302 573.3618 595.3754 667.7937 757.6579 793.7579 807.3752 839.9809 850.5810 899.7137 956.8685 1000.7069 1028.4546 1044.1455 1055.2293 1063.6118 1090.5427 1107.3806 1112.7655 1129.6434 1135.9628 1147.5211 1162.3666 1191.4451 1199.3965 1242.3619 1268.4749 1290.2495 1297.1240 1311.2358 1332.8036 1346.7876 1367.9645 1373.2765 1394.5493 1422.0354 1443.4679 1444.5179 1451.3190 1452.5216 1452.8508 1461.0896 1464.2688 1479.7558 1645.0517 2857.5857 2860.1185 2875.2408 2954.7990 2958.6281 2997.1793 3004.7952 3027.7846 3036.2013 3044.0668 3077.9380 3080.2229 3083.5455 3106.3305 3149.8199 4.5646 3.5345 4.1486 2.7909 1.0902 3.0347 3.3147 4.3445 2.0310 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