Gaussian 09 GINC-KIMIK2153 CBGUSER 000152226 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.08139999999992 0 1 AuxInfo=1/0/N:15,14,8,9,10,11,13,12,3,4,5,6,7,2,1/CRV:7.3,13.1/rA:29OOOOOOO1CCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s7s11;s2;s14;s8;s9;s10;s11;s12;s3;s4;s5;s14;s14;s15;s15;s15;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28494.inp" -scrdir="/scratch/" chk=000152226.chk nprocshared=12 mem=21GB #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 000152226 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 R29 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 14 14 14 15 15 15 11 12 12 14 8 21 9 22 10 23 13 29 13 9 10 16 11 17 12 18 13 19 20 15 24 25 26 27 28 1.4231 1.4254 1.4271 1.419 1.4284 0.9727 1.4266 0.9725 1.4275 0.9726 1.3547 0.981 1.2218 1.529 1.529 1.0971 1.5236 1.0969 1.5289 1.0971 1.4945 1.0969 1.0987 1.5139 1.0958 1.0954 1.0937 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 11 12 8 9 10 13 3 3 3 9 9 10 4 4 4 8 8 11 5 5 5 8 8 12 1 1 1 9 9 13 1 1 1 2 2 10 6 6 7 2 2 2 15 15 24 14 14 14 26 26 27 1 2 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 14 21 22 23 29 9 10 16 10 16 16 8 11 17 11 17 17 8 12 18 12 18 18 9 13 19 13 19 19 2 10 20 10 20 20 7 11 11 15 24 25 24 25 25 26 27 28 27 28 28 112.3809 111.333 107.4067 108.0555 107.3463 111.9509 108.0176 109.4997 106.3852 111.3943 111.1541 110.228 109.082 108.7243 107.1945 110.7582 109.8654 111.121 109.3664 108.2702 107.053 111.2306 110.4198 110.3799 111.0899 103.2993 109.7307 110.9832 113.1689 108.0769 109.7406 110.3572 110.0807 107.9693 108.2027 110.4355 125.0088 112.3752 122.6159 109.0092 109.8216 110.7735 109.6323 108.6473 108.9363 110.9636 110.6198 110.6171 108.8239 108.8025 106.8992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 12 12 12 11 11 11 14 14 14 12 12 12 21 21 21 22 22 22 23 23 23 29 29 3 3 3 10 10 10 16 16 16 3 3 3 9 9 9 16 16 16 4 4 4 8 8 8 17 17 17 5 5 5 8 8 8 18 18 18 1 1 9 9 19 19 2 2 2 24 24 24 25 25 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 11 11 11 12 12 12 12 12 12 14 14 14 8 8 8 9 9 9 10 10 10 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 9 13 19 2 10 20 1 10 20 15 24 25 9 10 16 8 11 17 8 12 18 7 11 4 11 17 4 11 17 4 11 17 5 12 18 5 12 18 5 12 18 1 13 19 1 13 19 1 13 19 1 2 20 1 2 20 1 2 20 6 7 6 7 6 7 26 27 28 26 27 28 26 27 28 62.5387 -178.4133 -63.357 179.046 -62.0884 60.0631 -59.6741 179.9992 60.4583 179.398 -60.475 59.9009 57.9743 179.4485 -61.4445 -61.0847 59.7955 -179.9949 -57.0911 -178.4409 62.5555 -0.0761 -179.9733 -71.6263 168.7449 45.605 168.0806 48.4518 -74.6881 44.7288 -74.9 161.9601 72.357 -168.1018 -45.1945 -168.2269 -48.6857 74.2216 -44.3489 75.1923 -161.9004 -174.5038 71.167 -50.5429 -54.6606 -168.9898 69.3003 67.7503 -46.5788 -168.2887 174.7235 -65.3374 52.7812 54.5318 174.4708 -67.4105 -68.3984 51.5406 169.6593 177.1219 -2.778 -63.7563 116.3437 60.8859 -119.0141 179.8129 -59.3002 58.9548 59.5692 -179.544 -61.2889 -59.3786 61.5083 179.7633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6454 LenP2D= 21553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.56D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00411 0.00555 0.00582 0.00717 0.01069 0.01277 0.01346 0.01430 0.01482 0.02314 0.02951 0.03098 0.04169 0.04787 0.04912 0.05043 0.05320 0.05445 0.05552 0.05647 0.05683 0.05773 0.05797 0.05838 0.06251 0.06829 0.06927 0.07398 0.08325 0.09164 0.10911 0.11478 0.11798 0.13561 0.15012 0.15817 0.15970 0.15999 0.16157 0.16289 0.16383 0.16924 0.17308 0.18572 0.19286 0.20481 0.20894 0.21966 0.23004 0.25431 0.26927 0.28184 0.28645 0.28880 0.29845 0.31182 0.33209 0.33831 0.33889 0.34050 0.34093 0.34104 0.34191 0.34234 0.34260 0.34367 0.34810 0.39490 0.39863 0.40745 0.41632 0.41738 0.43624 0.45761 0.50747 0.51318 0.52215 0.52997 0.53817 0.92988 RFO step: Lambda=-7.46413988D-07. 1 2 3 0.00188384 0.00000260 0.00000000 0.00000289 0.00000198 0.00000198 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 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.75971 2.85016 2.66224 2.81027 2.76863 1.87449 2.76624 1.87954 2.76180 1.87584 2.68261 1.88081 2.34088 2.90048 2.90498 2.10446 2.94132 2.09766 2.90276 2.09606 2.89025 2.11171 2.11230 2.88340 2.09991 2.08969 2.08864 2.08498 2.08482 1.96638 1.99639 1.87380 1.87801 1.86429 1.91006 1.94241 1.85094 1.91484 1.98241 1.87482 1.89787 1.82555 1.98398 1.94619 1.88142 1.92467 1.89973 1.90976 1.87994 1.94600 1.92026 1.91060 1.89704 1.90402 1.85274 1.94956 2.00569 1.88194 1.87105 1.86289 1.90885 1.87810 1.90804 1.96851 1.93519 2.12346 1.92949 2.23004 1.86493 1.89566 1.89911 1.94567 1.95418 1.90268 1.92287 1.92708 1.93087 1.89339 1.89726 1.89149 1.11443 -2.99823 -0.96437 -3.12584 -1.06354 1.04000 -1.24996 2.97039 0.80891 -3.07583 -0.97481 1.09429 0.94018 3.10409 -1.13233 -3.07219 -1.02448 1.13095 -0.93935 -3.02652 1.17678 0.01296 -3.10901 -1.11974 3.04654 0.97477 3.07604 0.95914 -1.11263 0.97659 -1.14031 3.07111 1.15228 -3.06874 -0.98513 -2.99218 -0.93001 1.15359 -0.90580 1.15636 -3.04322 -3.03742 1.16811 -0.91703 -1.02242 -3.10008 1.09797 1.06522 -1.01243 -3.09757 3.00545 -1.24385 0.93712 0.92496 2.95885 -1.14336 -1.16689 0.86700 3.04797 -2.70330 0.45943 -0.59725 2.56547 1.49393 -1.62653 3.13404 -1.05809 1.03574 1.06534 -3.12679 -1.03296 -1.07145 1.01960 3.11343 -0.00004 -0.00025 0.00015 0.00007 -0.00006 0.00000 -0.00014 0.00007 0.00001 0.00000 0.00031 0.00001 -0.00004 -0.00001 -0.00004 0.00003 0.00010 -0.00002 0.00002 0.00001 -0.00012 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 -0.00001 -0.00007 -0.00003 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00010 -0.00004 -0.00003 -0.00008 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00004 0.00007 -0.00002 -0.00017 0.00003 0.00004 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00009 0.00008 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00010 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00003 -0.00003 0.00007 0.00002 -0.00001 0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00006 -0.00003 -0.00002 -0.00004 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00006 -0.00007 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00019 -0.00036 0.00023 -0.00014 -0.00017 -0.00002 -0.00033 0.00002 0.00020 0.00008 0.00028 0.00000 -0.00002 0.00014 -0.00034 0.00004 0.00026 -0.00012 -0.00008 -0.00003 -0.00019 -0.00006 -0.00019 -0.00004 -0.00005 -0.00002 -0.00001 -0.00001 -0.00001 0.00030 -0.00002 0.00017 0.00030 0.00026 -0.00013 0.00057 0.00004 -0.00022 -0.00011 -0.00042 0.00014 0.00022 -0.00022 0.00000 -0.00054 0.00052 0.00004 0.00006 0.00018 -0.00033 0.00018 0.00014 -0.00022 0.00030 0.00015 0.00020 -0.00052 0.00004 -0.00018 -0.00003 0.00037 0.00033 -0.00055 -0.00019 0.00010 0.00018 -0.00038 0.00018 -0.00007 0.00008 -0.00001 -0.00004 -0.00005 0.00010 0.00003 0.00000 -0.00004 0.00003 0.00001 -0.00002 -0.00061 -0.00098 -0.00099 0.00182 0.00135 0.00188 -0.00072 -0.00085 -0.00044 0.00043 0.00039 0.00055 -0.00172 -0.00149 -0.00142 0.00362 0.00299 0.00287 0.00208 0.00172 0.00208 -0.00023 0.00033 0.00074 0.00115 0.00114 0.00036 0.00077 0.00075 0.00055 0.00096 0.00094 -0.00143 -0.00107 -0.00115 -0.00076 -0.00040 -0.00048 -0.00127 -0.00091 -0.00099 -0.00014 -0.00020 0.00030 -0.00034 -0.00040 0.00010 -0.00001 -0.00007 0.00043 -0.00041 -0.00055 -0.00111 -0.00069 -0.00083 -0.00139 -0.00083 -0.00097 -0.00153 -0.00028 0.00031 -0.00012 0.00047 -0.00052 0.00008 -0.00006 -0.00001 -0.00006 -0.00009 -0.00004 -0.00009 -0.00015 -0.00010 -0.00015 0.00005 -0.00025 0.00024 0.00025 -0.00012 0.00002 -0.00011 0.00010 -0.00012 -0.00004 0.00046 0.00004 -0.00005 -0.00010 0.00012 0.00010 0.00023 0.00002 0.00014 0.00006 -0.00009 -0.00003 0.00001 0.00006 -0.00002 0.00004 0.00002 0.00002 0.00002 -0.00015 0.00002 -0.00001 -0.00022 -0.00085 0.00004 -0.00001 0.00018 -0.00003 -0.00030 0.00002 0.00014 0.00057 0.00005 -0.00018 -0.00024 0.00002 -0.00020 -0.00007 -0.00040 -0.00001 0.00024 0.00025 -0.00001 0.00008 0.00021 -0.00024 -0.00013 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-0.00146 -0.00161 -0.00204 0.00167 0.00172 0.00201 0.00205 0.00157 0.00162 -0.00020 -0.00012 -0.00021 -0.00015 -0.00006 -0.00015 -0.00027 -0.00019 -0.00028 2.75957 2.84954 2.66270 2.81038 2.76834 1.87449 2.76579 1.87967 2.76188 1.87589 2.68335 1.88085 2.34080 2.90052 2.90476 2.10461 2.94181 2.09756 2.90282 2.09609 2.88997 2.11162 2.11213 2.88342 2.09984 2.08971 2.08864 2.08498 2.08483 1.96654 1.99639 1.87396 1.87809 1.86370 1.90996 1.94297 1.85116 1.91459 1.98200 1.87443 1.89815 1.82634 1.98380 1.94602 1.88065 1.92521 1.89956 1.90975 1.87971 1.94566 1.92069 1.91099 1.89681 1.90441 1.85309 1.94952 2.00503 1.88195 1.87099 1.86275 1.90930 1.87824 1.90763 1.96828 1.93540 2.12336 1.92934 2.23028 1.86487 1.89564 1.89910 1.94569 1.95413 1.90279 1.92298 1.92711 1.93080 1.89339 1.89724 1.89144 1.11399 -2.99902 -0.96505 -3.12377 -1.06178 1.04235 -1.25142 2.96869 0.80740 -3.07486 -0.97386 1.09535 0.93610 3.09999 -1.13611 -3.06888 -1.02169 1.13324 -0.93568 -3.02321 1.18071 0.01248 -3.10944 -1.11836 3.04809 0.97668 3.07703 0.96028 -1.11112 0.97775 -1.13899 3.07279 1.15120 -3.06984 -0.98603 -2.99266 -0.93052 1.15330 -0.90685 1.15529 -3.04408 -3.03878 1.16645 -0.91821 -1.02341 -3.10136 1.09717 1.06435 -1.01361 -3.09826 3.00465 -1.24478 0.93575 0.92408 2.95783 -1.14482 -1.16836 0.86539 3.04593 -2.70162 0.46115 -0.59524 2.56753 1.49550 -1.62492 3.13384 -1.05821 1.03553 1.06519 -3.12686 -1.03312 -1.07173 1.01941 3.11315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000312 0.000050 0.008068 0.001884 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.068881e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 14 14 14 15 15 15 11 12 12 14 8 21 9 22 10 23 13 29 13 9 10 16 11 17 12 18 13 19 20 15 24 25 26 27 28 1.4604 1.5082 1.4088 1.4871 1.4651 0.9919 1.4638 0.9946 1.4615 0.9927 1.4196 0.9953 1.2387 1.5349 1.5373 1.1136 1.5565 1.11 1.5361 1.1092 1.5295 1.1175 1.1178 1.5258 1.1112 1.1058 1.1053 1.1033 1.1032 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 11 12 8 9 10 13 3 3 3 9 9 10 4 4 4 8 8 11 5 5 5 8 8 12 1 1 1 9 9 13 1 1 1 2 2 10 6 6 7 2 2 2 15 15 24 14 14 14 26 26 27 1 2 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 14 21 22 23 29 9 10 16 10 16 16 8 11 17 11 17 17 8 12 18 12 18 18 9 13 19 13 19 19 2 10 20 10 20 20 7 11 11 15 24 25 24 25 25 26 27 28 27 28 28 112.6653 114.3848 107.3606 107.6019 106.8158 109.4382 111.2918 106.0513 109.7121 113.5838 107.4195 108.7398 104.5965 113.6736 111.5088 107.7973 110.2756 108.8466 109.4212 107.7124 111.4978 110.023 109.4695 108.6924 109.0925 106.154 111.7014 114.9175 107.8271 107.2033 106.7358 109.369 107.607 109.3224 112.7871 110.8781 121.6653 110.5518 127.7717 106.8527 108.6133 108.811 111.4785 111.9662 109.0156 110.1724 110.4137 110.6307 108.4832 108.7049 108.3743 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 12 12 12 11 11 11 14 14 14 12 12 12 21 21 21 22 22 22 23 23 23 29 29 3 3 3 10 10 10 16 16 16 3 3 3 9 9 9 16 16 16 4 4 4 8 8 8 17 17 17 5 5 5 8 8 8 18 18 18 1 1 9 9 19 19 2 2 2 24 24 24 25 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 11 11 11 12 12 12 12 12 12 14 14 14 8 8 8 9 9 9 10 10 10 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 9 13 19 2 10 20 1 10 20 15 24 25 9 10 16 8 11 17 8 12 18 7 11 4 11 17 4 11 17 4 11 17 5 12 18 5 12 18 5 12 18 1 13 19 1 13 19 1 13 19 1 2 20 1 2 20 1 2 20 6 7 6 7 6 7 26 27 28 26 27 28 26 27 63.8519 -171.7858 -55.2545 -179.0976 -60.9362 59.5874 -71.6176 170.1905 46.3471 -176.2319 -55.8527 62.698 53.8682 177.8512 -64.8778 -176.0235 -58.6985 64.7986 -53.821 -173.4068 67.4244 0.7424 -178.1331 -64.1564 174.5537 55.8504 176.2443 54.9544 -63.7489 55.9547 -65.3352 175.9615 66.0209 -175.8256 -56.444 -171.4392 -53.2857 66.0959 -51.8988 66.2547 -174.3637 -174.0312 66.928 -52.5417 -58.5805 -177.6213 62.909 61.0328 -58.0079 -177.4777 172.1993 -71.2673 53.6931 52.9965 169.5298 -65.5097 -66.858 49.6754 174.6358 -154.8874 26.3235 -34.22 146.9909 85.5956 -93.1935 179.5671 -60.6243 59.3434 61.0394 -179.152 -59.1843 -61.3897 58.4189 -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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 208.08139999999992 AuxInfo=1/0/N:15,14,8,9,10,11,13,12,3,4,5,6,7,2,1/CRV:7.3,13.1/rA:29OOOOOOO1CCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s7s11;s2;s14;s8;s9;s10;s11;s12;s3;s4;s5;s14;s14;s15;s15;s15;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332911 0.000000 4.107593 4.790050 0.000000 3.657661 5.509650 2.906584 0.000000 3.652769 2.825739 2.945113 4.788855 0.000000 3.523752 5.851672 5.247632 2.735213 6.404605 0.000000 2.506459 4.602115 5.638602 4.115804 6.054062 2.286253 0.000000 2.873181 3.753722 1.428388 2.408171 2.413106 4.381320 4.650947 0.000000 2.430462 4.186169 2.393573 1.426617 3.761422 2.923832 3.415348 1.528997 0.000000 2.425991 2.391731 2.415838 3.757549 1.427454 5.122006 4.697619 1.529023 2.526139 0.000000 1.423133 3.615197 3.738331 2.398365 4.127356 2.368526 2.386326 2.512083 1.523612 2.875058 0.000000 1.425385 1.427102 3.761661 4.138735 2.396561 4.712604 3.931717 2.523586 2.889755 1.528889 2.366810 0.000000 2.288506 4.612423 4.851170 2.981501 5.537656 1.354668 1.221780 3.830323 2.487087 4.203682 1.494472 3.608222 0.000000 2.763301 1.419040 6.043762 6.276145 4.120336 6.066917 4.583682 4.869714 5.036199 3.679553 4.073452 2.350260 4.799971 0.000000 4.141161 2.388530 7.164558 7.691156 4.998769 7.452709 5.749724 6.128225 6.388689 4.774536 5.514667 3.678636 6.144104 1.513908 0.000000 3.413520 4.183586 2.031736 2.573482 2.561847 4.683036 5.240138 1.097068 2.179925 2.168281 2.897054 2.898647 4.293782 5.187559 6.501867 0.000000 2.773235 4.472374 2.537902 2.040527 4.212378 3.141286 3.324214 2.163561 1.096943 2.892170 2.174663 3.390246 2.655863 5.371668 6.596585 3.065565 0.000000 2.761200 2.586898 2.573768 4.215691 2.039540 5.450568 4.761426 2.170722 2.895940 1.097086 3.374070 2.170100 4.462611 3.935318 4.813182 3.062346 2.839191 0.000000 2.069405 3.947591 4.206477 2.633233 4.326055 2.628746 3.066629 2.877020 2.199907 3.322790 1.096878 2.653377 2.110423 4.237706 5.745717 2.840898 3.099885 4.068248 0.000000 2.077045 2.055046 4.178022 4.290043 2.603587 4.903858 4.432319 2.836549 3.295972 2.171981 2.633954 1.098653 3.954598 2.589260 3.980151 2.783873 4.049720 3.076617 2.444403 0.000000 4.634695 5.606226 0.972651 2.517678 3.794122 5.105841 5.875022 1.953863 2.520007 3.253593 3.977990 4.457763 4.965406 6.787133 7.987053 2.269681 2.705785 3.486598 4.357826 4.764130 0.000000 3.838038 5.581480 3.270244 0.972460 4.764435 3.025264 4.514900 2.571830 1.959817 3.911214 2.551521 4.158801 3.316381 6.269415 7.733976 2.321486 2.846511 4.583133 2.365121 4.055335 2.885672 0.000000 4.359551 3.696936 2.562103 4.905236 0.972619 6.825889 6.632094 2.536890 4.002381 1.952303 4.675545 3.238832 6.059417 5.041720 5.857394 2.713010 4.346507 2.285302 4.936053 3.499859 3.407854 4.945467 0.000000 3.155813 2.066175 6.326642 6.386042 4.265068 6.217084 5.016188 5.054024 5.289524 4.006875 4.240498 2.610418 5.065803 1.095818 2.146510 5.140721 5.818618 4.513813 4.116947 2.363766 7.006617 6.211204 5.233511 0.000000 2.419901 2.077558 6.222540 6.048609 4.765200 5.405141 3.706835 5.016179 4.845260 4.019659 3.703627 2.619948 4.112891 1.095416 2.133623 5.423617 5.093345 4.198132 3.961878 2.976184 6.889696 6.115282 5.650341 1.783210 0.000000 4.788368 3.344841 8.118645 8.390923 5.990585 7.864844 6.092609 7.006876 7.144784 5.730880 6.108664 4.499934 6.583890 2.161652 1.093658 7.327002 7.382728 5.824142 6.250576 4.670786 8.902407 8.391136 6.879807 2.491723 2.475363 0.000000 4.300720 2.650340 7.177935 7.844930 5.230562 7.583706 5.714665 6.277723 6.475461 4.889679 5.722229 3.983230 6.236184 2.158402 1.095050 6.814799 6.500231 4.679993 6.143608 4.536575 8.030695 8.019683 5.993913 3.061668 2.484829 1.779905 0.000000 4.757873 2.647614 7.280900 8.118635 4.797012 8.186102 6.635846 6.321176 6.823037 4.891199 6.090557 3.987490 6.903900 2.158370 1.095055 6.608978 7.087887 4.971971 6.255402 4.176564 8.144310 8.106462 5.619724 2.498344 3.052316 1.779672 1.759384 0.000000 4.234036 6.557895 6.103070 3.604623 7.305578 0.981019 2.424025 5.302163 3.810191 5.984628 3.240062 5.520521 1.947070 6.663949 7.981690 5.653422 3.849776 6.221526 3.531679 5.758844 5.942669 3.944044 7.730164 6.860685 5.889523 8.315953 8.055307 8.791743 0.000000 0.7168587 0.4675099 0.2979276 -18.76724 -18.75955 -10.04453 -10.00539 -9.98633 -9.97811 -9.97133 -9.95975 -9.92818 -9.87294 -1.04996 -1.01136 -0.98857 -0.96654 -0.96320 -0.94740 -0.94215 -0.74379 -0.73113 -0.68241 -0.63899 -0.60734 -0.58560 -0.55642 -0.54469 -0.51183 -0.50225 -0.48555 -0.47302 -0.46716 -0.45316 -0.43610 -0.41976 -0.41585 -0.40937 -0.39990 -0.38521 -0.37708 -0.35057 -0.34140 -0.33444 -0.32264 -0.30988 -0.30806 -0.30656 -0.29185 -0.28445 -0.27491 -0.26146 -0.24777 -0.23946 -0.22914 -0.22146 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S 1.13232 0.85932 0.94297 0.90774 0.98253 1.17277 1.29495 0.16967 0.34838 0.41043 1.13232 0.85934 0.94460 0.90650 1.03257 1.13375 1.27711 0.23256 0.28760 0.42121 1.13226 0.85953 0.93986 0.91010 1.06039 1.17403 1.23688 0.26102 0.40506 0.44817 1.13229 0.85948 0.94415 0.91263 1.09518 1.34563 1.02439 0.35718 0.50571 0.20921 1.13228 0.85950 0.94226 0.91035 1.22020 0.97546 1.27228 0.44387 0.19737 0.47100 1.13230 0.85941 0.95375 0.86697 1.06210 1.16788 1.24653 0.25075 0.36670 0.47699 1.13251 0.85915 0.97984 0.83708 1.23547 1.12781 1.02579 0.38669 0.28767 0.30376 1.17436 0.81397 0.74104 0.54575 0.90176 0.80433 0.88060 0.15116 0.09791 0.10887 1.17437 0.81398 0.74599 0.53675 0.76034 0.88882 0.93737 0.05027 0.08806 0.22882 1.17434 0.81397 0.74476 0.53912 0.83852 0.81085 0.94341 0.07996 0.02158 0.16255 1.17428 0.81395 0.74752 0.53163 0.76170 0.92169 0.94050 0.03558 0.06239 0.15602 1.17444 0.81393 0.75795 0.50952 0.75227 0.82587 0.94643 0.00156 0.05660 0.17246 1.17451 0.81386 0.80868 0.18262 0.81251 0.89018 0.78516 0.10130 0.15260 0.15696 1.17430 0.81421 0.74641 0.57421 0.90738 0.79975 0.92346 0.06106 0.08845 0.13248 1.17419 0.81432 0.72765 0.67132 0.87800 0.93032 0.92693 0.14057 0.21355 0.21896 0.51930 0.24711 0.51462 0.17237 0.51340 0.22506 0.51629 0.23699 0.52140 0.29079 0.49008 0.14482 0.49786 0.16929 0.49265 0.14421 0.52369 0.30059 0.51807 0.24500 0.51297 0.28078 0.51225 0.25555 0.51293 0.26027 0.47646 0.13395 3.1455 0.1464 -3.2820 4.5483 -86.3936 -87.7336 -85.5845 2.5106 -1.9894 2.1980 0.1770 -1.1630 0.9861 2.5106 -1.9894 2.1980 26.4534 12.1885 -1.4377 37.8550 -43.4232 -1.6980 13.2275 1.5863 -10.6827 -11.8397 -2619.3239 -1514.4604 -192.1095 -69.1357 22.7164 -100.6348 24.4317 -13.0274 -6.8628 -555.1959 -454.3157 -324.7457 -11.6378 -24.6896 -2.2299 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 0 0 208.08139999999992 AuxInfo=1/0/N:15,14,8,9,10,11,13,12,3,4,5,6,7,2,1/CRV:7.3,13.1/rA:29OOOOOOO1CCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s7s11;s2;s14;s8;s9;s10;s11;s12;s3;s4;s5;s14;s14;s15;s15;s15;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341621 0.000000 4.180040 4.789863 0.000000 3.775785 5.584712 2.849078 0.000000 3.747397 2.916157 2.863821 4.808813 0.000000 3.610525 5.940948 5.181374 2.720293 6.454550 0.000000 2.779318 4.907384 6.147092 4.406410 6.444868 2.322911 0.000000 2.864258 3.744803 1.465097 2.372982 2.448091 4.284166 4.933679 0.000000 2.458111 4.202611 2.476981 1.463830 3.829922 2.803205 3.733158 1.534868 0.000000 2.484155 2.403396 2.398982 3.784034 1.461482 5.132652 5.122089 1.537250 2.570402 0.000000 1.460374 3.661376 3.814771 2.528856 4.217151 2.424629 2.488904 2.497765 1.556478 2.945726 0.000000 1.508238 1.408795 3.769759 4.267299 2.421047 4.865753 4.244063 2.517875 2.966840 1.536076 2.470829 0.000000 2.390559 4.723124 5.066346 3.168635 5.706967 1.419575 1.238738 3.903755 2.601494 4.370707 1.529454 3.772125 0.000000 2.953663 1.487132 6.140121 6.537161 4.184249 6.436612 4.946780 4.950833 5.216811 3.769786 4.284360 2.434381 5.077269 0.000000 4.286894 2.419794 7.186432 7.890963 5.009467 7.784363 6.180232 6.158063 6.508677 4.798831 5.695120 3.718066 6.420013 1.525830 0.000000 3.284379 4.120926 2.118331 2.540712 2.624343 4.534955 5.217867 1.113632 2.149278 2.168709 2.739587 2.798295 4.178481 5.142134 6.443808 0.000000 2.707221 4.355743 2.713281 2.136936 4.224053 2.978872 3.825559 2.183764 1.110036 2.862768 2.184273 3.367943 2.834486 5.448887 6.589725 3.081587 0.000000 2.770189 2.573383 2.606494 4.169524 2.134091 5.345766 5.289274 2.174871 2.869807 1.109186 3.395895 2.163773 4.615618 4.034787 4.834691 3.087040 2.717605 0.000000 2.142032 4.007590 4.113975 2.715916 4.297627 2.872287 3.012037 2.730845 2.176311 3.297781 1.117469 2.719153 2.144518 4.461807 5.962267 2.497382 3.092420 4.024309 0.000000 2.131696 2.110439 4.158883 4.429039 2.639529 5.094489 4.514140 2.825187 3.372935 2.198359 2.702086 1.117783 4.029702 2.645756 4.042855 2.645800 4.048304 3.102162 2.470521 0.000000 4.707755 5.627997 0.991938 2.420029 3.758544 5.000584 6.317718 1.999431 2.592272 3.263937 4.046135 4.495558 5.150329 6.915471 8.043877 2.391260 2.896087 3.512330 4.266409 4.780265 0.000000 4.039065 6.093976 3.765969 0.994610 5.675833 1.968271 4.004496 3.247008 2.003149 4.537189 2.690096 4.821507 2.806080 6.928205 8.296409 3.442315 2.418127 4.832875 2.957605 5.007792 3.319958 0.000000 4.450275 3.816495 2.417720 4.826691 0.992652 6.787422 7.058293 2.546577 4.027568 1.990144 4.733223 3.273687 6.212962 5.145386 5.913696 2.783286 4.352798 2.420663 4.847729 3.527303 3.298229 5.753916 0.000000 3.382538 2.121626 6.327798 6.666686 4.200740 6.707418 5.322820 5.081682 5.476814 4.023400 4.490520 2.666751 5.381108 1.111225 2.191946 5.030801 5.909955 4.545027 4.387762 2.395716 7.058790 7.105685 5.193279 0.000000 2.629057 2.120122 6.411148 6.360377 4.872236 5.817833 4.072214 5.134045 5.069540 4.163638 3.923436 2.718867 4.410159 1.105817 2.193919 5.363962 5.252516 4.374669 4.180123 2.976222 7.097743 6.597773 5.805221 1.805106 0.000000 5.007714 3.394388 8.179457 8.686249 5.988210 8.357702 6.559368 7.074327 7.341899 5.783884 6.369843 4.575655 6.954055 2.170919 1.105262 7.277250 7.467618 5.884367 6.552900 4.742487 9.005973 9.032533 6.920303 2.541773 2.548406 0.000000 4.378062 2.671161 7.254683 7.991719 5.328271 7.773795 6.152178 6.323222 6.554751 4.949491 5.836561 4.017516 6.441762 2.172525 1.103323 6.782865 6.448863 4.739352 6.294725 4.592531 8.122876 8.345866 6.153859 3.106084 2.532318 1.792241 0.000000 4.858741 2.663717 7.170053 8.227735 4.715640 8.450251 7.034286 6.271342 6.863764 4.822115 6.223501 3.975256 7.132613 2.175210 1.103241 6.516463 6.981181 4.883232 6.429431 4.237610 8.078042 8.742664 5.572641 2.535836 3.107270 1.794669 1.789376 0.000000 4.336505 6.670764 6.139919 3.651034 7.400351 0.995279 2.403902 5.267060 3.772155 6.052813 3.294276 5.690587 1.986493 7.041332 8.344505 5.523915 3.821537 6.205412 3.717389 5.926508 5.937186 2.801948 7.755381 7.346335 6.309114 8.841342 8.285496 9.090191 0.000000 0.6945867 0.4413682 0.2788127 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6411 LenP2D= 21320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.71D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -838.415431548583 -838.358317162898 0.057114385685 -838.653611198873 -0.295294035974 -838.592556140557 0.061055058316 -838.740174606447 -0.147618465890 -838.761231766355 -0.021057159908 -838.761915895730 -0.000684129374 -838.762046702536 -0.000130806806 -838.762049079844 -0.000002377308 -838.762203550513 -0.000154470669 -838.762203575769 -0.000000025256 -838.762203730879 -0.000000155110 -838.762203775304 -0.000000044425 -838.762203800208 -0.000000024904 -838.762203801595 -0.000000001387 -838.762203801603 -0.000000000009 -838.762203801626 -0.000000000023 -838.762203802 17 8.363561512786e+02 -4.251984916156e+03 1.435819346440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890790. IVT= 116864 IEndB= 116864 NGot= 2818572288 MDV= 2691549079 LenX= 2691549079 LenY= 2691516954 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23754163e+00 5.75879250e-02 -1.29123637e+00 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 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011792300 -0.013015693 0.013385657 0.016717935 0.020198383 0.016094081 -0.013372142 0.020064826 0.018862369 0.030133344 0.012514559 0.012430773 -0.018178143 0.005476128 -0.019621996 0.022488912 0.005323260 -0.016209865 -0.008955461 -0.032611831 0.023365106 -0.002994134 -0.016642147 0.008488879 -0.008807088 0.001100805 -0.010218748 0.001881411 0.005787216 0.003641541 -0.002269130 -0.008697605 0.002581181 -0.018523333 0.024374658 0.003049065 -0.003698538 0.004396346 -0.004106143 -0.017017631 -0.027085275 -0.004349466 -0.004573280 0.006593551 0.003384467 -0.004366749 -0.006974577 -0.015150771 0.000212446 -0.000061321 0.002722163 0.005538316 -0.009832880 0.009173417 0.004634746 0.007148445 -0.012582249 0.003770680 0.001394671 -0.014849555 0.016990722 0.004137518 -0.001137008 0.002261994 -0.000205041 -0.017908205 0.003631958 0.015851239 0.005355466 0.001263638 -0.000789550 -0.012307861 0.006749187 -0.005004593 -0.000158829 -0.002233487 -0.005913318 -0.002521838 0.000843893 -0.001809302 0.005947244 -0.004447137 0.004279279 -0.002576139 0.004109373 -0.009997752 0.005217265 0.032611831 0.011756355 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -838.797064759960 -838.798482423299 -0.001417663339 -838.798491165670 -0.000008742370 -838.798492597507 -0.000001431838 -838.798495227699 -0.000002630191 -838.798592852235 -0.000097624536 -838.798593001743 -0.000000149508 -838.798593007431 -0.000000005688 -838.798593093781 -0.000000086350 -838.798593114777 -0.000000020996 -838.798593115109 -0.000000000332 -838.798593115147 -0.000000000038 -838.798593115147 0.000000000000 -838.798593115 13 8.351422139401e+02 -4.202211079907e+03 1.411817289605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890790. IVT= 116864 IEndB= 116864 NGot= 2818572288 MDV= 2691549079 LenX= 2691549079 LenY= 2691516954 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.843740 -18.797181 -18.785337 -18.775797 -18.775125 -18.772809 -18.758960 -10.066509 -10.008133 -9.993391 -9.975053 -9.965834 -9.960116 -9.943368 -9.883998 -1.046085 -0.984442 -0.969111 -0.956544 -0.940726 -0.928543 -0.922164 -0.731876 -0.723293 -0.683327 -0.636295 -0.587249 -0.574544 -0.549167 -0.540553 -0.496635 -0.491614 -0.480514 -0.456641 -0.451521 -0.445779 -0.432874 -0.424327 -0.406647 -0.401066 -0.396813 -0.379399 -0.373555 -0.363164 -0.337564 -0.336354 -0.323336 -0.313793 -0.307911 -0.305059 -0.294025 -0.284421 -0.276472 -0.262387 -0.248899 -0.235982 -0.229175 -0.225986 -0.218805 -0.081107 -0.002397 0.016131 0.045847 0.059489 0.071117 0.080119 0.086461 0.093748 0.100644 0.109311 0.117579 0.121080 0.129021 0.140433 0.151135 0.153075 0.153883 0.167047 0.176721 0.180200 0.193413 0.194374 0.198829 0.207352 0.218790 0.220629 0.238447 0.242589 0.270765 0.279945 0.283419 0.295149 0.298631 0.307942 0.322140 0.331727 0.348066 0.354698 0.367449 0.372066 0.385788 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1.708685 1.611243 1.307422 1.508406 2.032724 1.767749 1.908596 1.790986 1.219698 1.648380 1.787526 2.173177 1.586655 1.474617 1.246781 1.573540 2.197715 1.191250 2.377503 2.149952 2.263224 2.192261 2.164886 2.430523 2.290466 2.209332 2.183519 2.319358 2.317893 2.326788 1.986956 1.857001 2.000363 2.080927 1.877244 1.886650 1.711369 1.652530 1.568071 1.549455 1.715603 1.903594 1.703123 1.868599 1.958465 1.557901 1.559704 2.105449 1.240727 1.519545 1.316122 1.738913 1.598325 2.243307 2.185953 2.067303 2.357097 1.676382 1.523239 1.425214 1.666895 2.015024 1.399777 1.684186 1.780942 1.612328 1.794343 1.599045 2.084322 1.967074 2.008665 2.302019 1.870947 2.060804 2.017776 2.317603 2.510824 3.009168 2.121997 2.045906 2.196595 2.061313 2.063899 2.788994 2.603619 2.421503 2.297245 2.551547 2.350869 2.603853 2.753899 2.657991 2.520914 2.691797 2.743819 2.756705 2.780824 2.872670 2.792549 2.974562 2.983471 2.917992 3.028262 2.803954 2.961661 2.879301 2.901929 2.817578 2.872715 2.863153 2.798052 2.740745 2.846004 2.724788 2.756853 2.686787 2.968901 3.023305 2.764844 2.944013 3.065801 2.835922 3.024790 2.953091 3.237255 3.378915 4.718013 4.979940 4.700309 4.857745 5.243448 5.079849 5.361505 57.410893 57.407434 57.403523 57.403988 57.397746 57.381354 57.379924 57.389625 105.854696 105.852754 105.844371 105.847737 105.844649 105.844376 105.841736 8.351422139401D+02 PT5426.200S Sat Sep 2 11:45:21 2017 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 28 29 O O O O O O O C C C C C C C C H H H H H H H H H H H H H H -0.221080 -0.227550 -0.427300 -0.385864 -0.424564 -0.383369 -0.175776 -0.219752 -0.224764 -0.129045 -0.145258 -0.011038 0.121609 -0.221711 -0.695804 0.233593 0.313009 0.261546 0.246721 0.187811 0.365094 0.332847 0.363147 0.175722 0.236929 0.206250 0.232200 0.226803 0.389595 0.00000 -18.77281 -18.75896 -10.06651 -10.00813 -9.99339 -9.97505 -9.96583 -9.96012 -9.94337 -9.88400 -1.04609 -0.98444 -0.96911 -0.95654 -0.94073 -0.92854 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1.06923 1.07201 1.08456 1.09275 1.09948 1.15137 1.16664 1.17302 1.18644 1.22636 1.23486 1.27825 1.29084 1.38279 1.45684 1.55665 1.65532 1.67706 1.70844 1.74545 1.76652 1.84806 22.34055 22.45935 22.51124 22.53520 22.56435 22.62128 22.63028 22.64682 41.41534 41.47131 41.49961 41.50864 41.54363 41.54424 41.59016 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.84374 -18.79718 -18.78534 -18.77580 -18.77512 -18.77281 -18.75896 -10.06651 -10.00813 -9.99339 -9.97505 -9.96583 -9.96012 -9.94337 -9.88400 -1.04609 -0.98444 -0.96911 -0.95654 -0.94073 -0.92854 -0.92216 -0.73188 -0.72329 -0.68333 -0.63630 -0.58725 -0.57454 -0.54917 -0.54055 -0.49663 -0.49161 -0.48051 -0.45664 -0.45152 -0.44578 -0.43287 -0.42433 -0.40665 -0.40107 -0.39681 -0.37940 -0.37356 -0.36316 -0.33756 -0.33635 -0.32334 -0.31379 -0.30791 -0.30506 -0.29402 -0.28442 -0.27647 -0.26239 -0.24890 -0.23598 -0.22917 -0.22599 -0.21881 -0.08111 -0.00240 0.01613 0.04585 0.05949 0.07112 0.08012 0.08646 0.09375 0.10064 0.10931 0.11758 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S 1.13246 0.85923 0.95100 0.92232 0.96002 1.16033 1.27262 0.19367 0.38056 0.42134 1.13238 0.85932 0.94726 0.91264 1.04613 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1.17422 0.81436 0.72697 0.68144 0.87274 0.92948 0.91678 0.14291 0.21659 0.20426 0.51048 0.26847 0.51048 0.24481 0.50883 0.24754 0.50455 0.25516 0.51198 0.29878 0.47722 0.15423 0.46950 0.14820 0.48002 0.15559 0.51553 0.29606 0.51334 0.25190 0.50795 0.28729 0.50846 0.25858 0.50849 0.25931 0.46634 0.13358 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 28 29 O O O O O O O C C C C C C C C H H H H H H H H H H H H H H -0.253567 -0.239207 -0.461931 -0.471510 -0.446314 -0.473391 -0.173662 -0.145141 -0.157880 -0.097945 -0.091708 0.005333 0.153995 -0.214676 -0.679755 0.221049 0.244713 0.243631 0.240282 0.189242 0.368549 0.382306 0.364396 0.188416 0.234765 0.204765 0.232961 0.232199 0.400086 0.00000 1.26832462e+00 -5.59276842e-01 -5.28177433e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2238 -1.4215 -1.3425 3.7704 -75.4414 -93.4983 -87.5496 -1.2435 3.3748 1.5352 10.0550 -8.0019 -2.0531 -1.2435 3.3748 1.5352 55.8228 25.7584 18.0325 26.2366 -64.5390 10.9130 4.1769 -6.8951 4.5636 -5.2778 -2527.4632 -1675.5042 -170.7672 -99.8207 81.2827 -45.8633 -18.5448 35.2295 -7.6504 -619.3716 -512.5675 -320.5264 7.6263 2.2622 -11.9103 0 -838.7985931 6.238E-9 9.191E-5 7.475654,-5.9492059,-1.5264481,-0.9245276,2.5090617,1.1413756 C01 [X(C8H14O7)] 1.2683246 -0.5592768 -0.5281774 @ -0.000130038 0.000165153 -0.000092408 -0.000087123 0.000033267 0.000136144 -0.000030459 -0.000009199 -0.000129960 -0.000110026 -0.000062760 0.000107508 -0.000071688 0.000011498 0.000012638 0.000304895 0.000106420 0.000017013 0.000038373 0.000017313 -0.000020169 -0.000075168 0.000023355 0.000145485 0.000231527 0.000219686 -0.000018992 0.000122573 -0.000026100 -0.000007887 -0.000147941 -0.000187666 -0.000072289 0.000307216 -0.000146765 -0.000058338 -0.000356960 0.000013933 0.000001912 -0.000054690 -0.000053373 -0.000096128 0.000012247 0.000004975 -0.000011593 0.000016698 0.000008188 -0.000031049 0.000027596 -0.000007027 -0.000023723 -0.000045017 -0.000007796 0.000003321 -0.000011455 0.000000019 0.000036372 -0.000020841 -0.000011670 0.000030095 0.000022728 -0.000026574 0.000057423 0.000028649 -0.000085453 -0.000027481 0.000056377 -0.000013514 -0.000016311 0.000009343 0.000010190 0.000020535 -0.000002800 0.000007346 0.000019563 -0.000010407 0.000011287 0.000000922 -0.000006566 0.000012066 0.000002242 -0.000001553 0.000014596 0.000001470 -0.000015489 -0.000021392 0.000013685 208.08139999999992 AuxInfo=1/0/N:15,14,8,9,10,11,13,12,3,4,5,6,7,2,1/CRV:7.3,13.1/rA:29OOOOOOO1CCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s7s11;s2;s14;s8;s9;s10;s11;s12;s3;s4;s5;s14;s14;s15;s15;s15;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000152226 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H14O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.08139999999992 0 1 AuxInfo=1/0/N:15,14,8,9,10,11,13,12,3,4,5,6,7,2,1/CRV:7.3,13.1/rA:29OOOOOOO1CCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s7s11;s2;s14;s8;s9;s10;s11;s12;s3;s4;s5;s14;s14;s15;s15;s15;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32261.inp" -scrdir="/scratch/" chk=000152226-Freq.chk nprocshared=12 mem=21GB #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 000152226 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000353 0.000091 0.018257 0.005586 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.513008e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1116.4529701938 178 416 178 59 59 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 29 29 29 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 0 0 208.08139999999992 AuxInfo=1/0/N:15,14,8,9,10,11,13,12,3,4,5,6,7,2,1/CRV:7.3,13.1/rA:29OOOOOOO1CCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s7s11;s2;s14;s8;s9;s10;s11;s12;s3;s4;s5;s14;s14;s15;s15;s15;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341622 0.000000 4.180040 4.789862 0.000000 3.775785 5.584712 2.849078 0.000000 3.747397 2.916157 2.863820 4.808813 0.000000 3.610525 5.940948 5.181373 2.720292 6.454549 0.000000 2.779318 4.907385 6.147092 4.406410 6.444868 2.322912 0.000000 2.864258 3.744803 1.465097 2.372982 2.448091 4.284165 4.933678 0.000000 2.458110 4.202611 2.476981 1.463831 3.829922 2.803204 3.733158 1.534868 0.000000 2.484156 2.403396 2.398981 3.784034 1.461482 5.132652 5.122090 1.537251 2.570403 0.000000 1.460374 3.661376 3.814771 2.528856 4.217152 2.424628 2.488904 2.497765 1.556478 2.945727 0.000000 1.508238 1.408795 3.769759 4.267299 2.421047 4.865753 4.244063 2.517876 2.966840 1.536077 2.470829 0.000000 2.390559 4.723124 5.066346 3.168636 5.706968 1.419575 1.238738 3.903755 2.601494 4.370708 1.529454 3.772125 0.000000 2.953664 1.487133 6.140121 6.537161 4.184250 6.436612 4.946780 4.950834 5.216810 3.769786 4.284360 2.434381 5.077269 0.000000 4.286893 2.419793 7.186431 7.890963 5.009467 7.784362 6.180231 6.158063 6.508677 4.798831 5.695119 3.718066 6.420012 1.525830 0.000000 3.284380 4.120926 2.118331 2.540713 2.624342 4.534955 5.217867 1.113632 2.149279 2.168710 2.739587 2.798295 4.178482 5.142134 6.443808 0.000000 2.707220 4.355743 2.713282 2.136937 4.224053 2.978871 3.825559 2.183764 1.110035 2.862769 2.184274 3.367944 2.834485 5.448887 6.589725 3.081588 0.000000 2.770189 2.573382 2.606494 4.169524 2.134091 5.345765 5.289274 2.174872 2.869807 1.109186 3.395896 2.163773 4.615618 4.034786 4.834690 3.087040 2.717605 0.000000 2.142032 4.007590 4.113976 2.715916 4.297627 2.872287 3.012036 2.730844 2.176311 3.297782 1.117469 2.719152 2.144517 4.461806 5.962267 2.497382 3.092419 4.024308 0.000000 2.131697 2.110439 4.158882 4.429039 2.639529 5.094488 4.514140 2.825187 3.372935 2.198359 2.702087 1.117783 4.029702 2.645756 4.042855 2.645800 4.048304 3.102162 2.470521 0.000000 4.707756 5.627998 0.991939 2.420030 3.758544 5.000584 6.317719 1.999432 2.592272 3.263937 4.046136 4.495559 5.150329 6.915471 8.043877 2.391260 2.896088 3.512330 4.266409 4.780265 0.000000 4.039065 6.093976 3.765969 0.994610 5.675833 1.968271 4.004496 3.247008 2.003149 4.537190 2.690096 4.821508 2.806080 6.928206 8.296409 3.442316 2.418127 4.832876 2.957606 5.007793 3.319959 0.000000 4.450275 3.816495 2.417719 4.826691 0.992652 6.787421 7.058292 2.546577 4.027568 1.990144 4.733223 3.273687 6.212962 5.145385 5.913696 2.783285 4.352798 2.420663 4.847728 3.527302 3.298229 5.753916 0.000000 3.382538 2.121626 6.327798 6.666686 4.200740 6.707418 5.322819 5.081682 5.476814 4.023400 4.490519 2.666750 5.381108 1.111225 2.191947 5.030801 5.909955 4.545027 4.387761 2.395716 7.058790 7.105685 5.193278 0.000000 2.629057 2.120122 6.411147 6.360377 4.872236 5.817832 4.072214 5.134044 5.069540 4.163638 3.923436 2.718866 4.410159 1.105817 2.193919 5.363962 5.252516 4.374669 4.180122 2.976222 7.097743 6.597773 5.805221 1.805106 0.000000 5.007714 3.394389 8.179457 8.686249 5.988210 8.357702 6.559368 7.074327 7.341899 5.783884 6.369843 4.575655 6.954055 2.170919 1.105263 7.277250 7.467619 5.884367 6.552899 4.742487 9.005973 9.032533 6.920303 2.541773 2.548406 0.000000 4.378061 2.671161 7.254683 7.991719 5.328271 7.773794 6.152177 6.323222 6.554751 4.949491 5.836561 4.017515 6.441762 2.172525 1.103323 6.782864 6.448862 4.739351 6.294724 4.592531 8.122876 8.345866 6.153859 3.106085 2.532319 1.792242 0.000000 4.858741 2.663717 7.170053 8.227735 4.715641 8.450251 7.034286 6.271343 6.863764 4.822115 6.223502 3.975256 7.132613 2.175210 1.103242 6.516463 6.981181 4.883232 6.429431 4.237610 8.078043 8.742664 5.572641 2.535837 3.107270 1.794669 1.789376 0.000000 4.336504 6.670763 6.139919 3.651033 7.400351 0.995279 2.403902 5.267059 3.772155 6.052813 3.294275 5.690587 1.986493 7.041332 8.344504 5.523915 3.821536 6.205412 3.717388 5.926508 5.937186 2.801948 7.755380 7.346334 6.309114 8.841342 8.285495 9.090191 0.000000 C8H14O7 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 0 0 208.08139999999992 AuxInfo=1/0/N:15,14,8,9,10,11,13,12,3,4,5,6,7,2,1/CRV:7.3,13.1/rA:29OOOOOOO1CCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s7s11;s2;s14;s8;s9;s10;s11;s12;s3;s4;s5;s14;s14;s15;s15;s15;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6945866 0.4413682 0.2788127 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= 7021 NPrTT= 35868 LenC2= 6411 LenP2D= 21320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.71D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -838.471870166208 -838.570120701526 -0.098250535319 -838.661740692815 -0.091619991289 -837.805596181616 0.856144511199 -838.713842907659 -0.908246726043 -838.794552820526 -0.080709912867 -838.797638515423 -0.003085694897 -838.798479326234 -0.000840810811 -838.798504355835 -0.000025029601 -838.798508694313 -0.000004338478 -838.798611338557 -0.000102644244 -838.798611405174 -0.000000066616 -838.798611482919 -0.000000077746 -838.798611566688 -0.000000083769 -838.798611591728 -0.000000025040 -838.798611592215 -0.000000000487 -838.798611592287 -0.000000000072 -838.798611592262 0.000000000025 -838.798611592 18 8.351421508503e+02 -4.202210954162e+03 1.411817221526e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129891086. IVT= 117160 IEndB= 117160 NGot= 2818572288 MDV= 2691548783 LenX= 2691548783 LenY= 2691516658 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782534. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.80D-15 1.11D-09 XBig12= 1.28D+02 3.68D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.80D-15 1.11D-09 XBig12= 5.34D+01 3.01D+00. 87 vectors produced by pass 2 Test12= 7.80D-15 1.11D-09 XBig12= 1.86D-01 5.05D-02. 87 vectors produced by pass 3 Test12= 7.80D-15 1.11D-09 XBig12= 9.99D-05 8.93D-04. 58 vectors produced by pass 4 Test12= 7.80D-15 1.11D-09 XBig12= 1.02D-08 8.95D-06. 4 vectors produced by pass 5 Test12= 7.80D-15 1.11D-09 XBig12= 7.11D-13 7.38D-08. 2 vectors produced by pass 6 Test12= 7.80D-15 1.11D-09 XBig12= 2.99D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 412 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.490 -2.405 120.355 0.341 1.289 77.747 200.658 -12.519 194.574 -2.438 5.500 133.588 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1207.500S Sat Sep 2 11:47:17 2017 -18.84374 -18.79718 -18.78534 -18.77580 -18.77512 -18.77281 -18.75896 -10.06651 -10.00813 -9.99339 -9.97505 -9.96583 -9.96012 -9.94337 -9.88400 -1.04609 -0.98444 -0.96911 -0.95654 -0.94073 -0.92854 -0.92216 -0.73188 -0.72329 -0.68333 -0.63630 -0.58725 -0.57454 -0.54917 -0.54055 -0.49663 -0.49162 -0.48051 -0.45664 -0.45152 -0.44578 -0.43287 -0.42433 -0.40665 -0.40107 -0.39681 -0.37940 -0.37356 -0.36316 -0.33756 -0.33635 -0.32334 -0.31379 -0.30791 -0.30506 -0.29402 -0.28442 -0.27647 -0.26239 -0.24890 -0.23598 -0.22917 -0.22599 -0.21881 -0.08111 -0.00240 0.01613 0.04585 0.05949 0.07112 0.08012 0.08646 0.09375 0.10064 0.10931 0.11758 0.12108 0.12902 0.14043 0.15113 0.15308 0.15388 0.16705 0.17672 0.18020 0.19341 0.19437 0.19883 0.20735 0.21879 0.22062 0.23845 0.24259 0.27076 0.27995 0.28342 0.29514 0.29863 0.30794 0.32215 0.33172 0.34805 0.35470 0.36745 0.37206 0.38580 0.38914 0.40374 0.42196 0.43699 0.44686 0.45781 0.47054 0.48528 0.50525 0.51992 0.53030 0.55505 0.58642 0.61422 0.62337 0.64180 0.65408 0.67955 0.72088 0.74542 0.74819 0.76495 0.78942 0.79516 0.81480 0.83312 0.85286 0.85616 0.86631 0.87303 0.87913 0.90889 0.91894 0.93265 0.94226 0.95400 0.96689 0.99654 1.01813 1.04841 1.06923 1.07201 1.08456 1.09274 1.09948 1.15137 1.16664 1.17302 1.18644 1.22636 1.23486 1.27825 1.29083 1.38279 1.45683 1.55664 1.65532 1.67706 1.70844 1.74545 1.76653 1.84806 22.34055 22.45935 22.51124 22.53520 22.56435 22.62127 22.63028 22.64682 41.41534 41.47131 41.49961 41.50864 41.54363 41.54424 41.59016 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 28 29 O O O O O O O C C C C C C C C H H H H H H H H H H H H H H -0.253569 -0.239216 -0.461921 -0.471509 -0.446312 -0.473376 -0.173655 -0.145200 -0.157854 -0.097919 -0.091729 0.005344 0.153974 -0.214685 -0.679769 0.221055 0.244713 0.243630 0.240290 0.189245 0.368550 0.382304 0.364397 0.188414 0.234774 0.204768 0.232965 0.232205 0.400088 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O O O O C C C C C C C C -0.253569 -0.239216 -0.093371 -0.089205 -0.081915 -0.073288 -0.173655 0.075854 0.086858 0.145711 0.148561 0.194589 0.153974 0.208503 -0.009831 0.00000 -1.27379305e+00 -5.82224079e-01 4.88699205e-01 1.36489798e+02 -2.40520242e+00 1.20354845e+02 3.40882941e-01 1.28936001e+00 7.77472133e+01 -9.7480 -0.0008 -0.0005 -0.0002 6.2114 8.5544 23.4841 49.2267 59.9082 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 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|A|A|A|A|A|A 23.4269 49.1954 59.8397 72.3953 96.8349 97.6970 159.7093 175.3206 219.7519 236.9837 256.4221 267.1770 281.4302 297.3538 319.6223 364.5102 379.7385 401.7388 417.3857 449.7807 460.9575 512.6915 524.9730 541.0850 568.7027 588.2588 609.7675 623.9016 687.9365 813.5367 838.9711 847.0592 899.1690 962.4784 975.3588 996.5265 1023.1486 1029.5002 1039.1299 1059.8582 1068.3328 1069.5812 1089.3976 1119.4444 1128.8791 1137.1958 1181.5556 1216.3711 1223.1282 1227.8840 1251.2340 1256.6379 1266.3592 1291.4050 1301.1749 1312.0888 1321.8193 1341.8768 1367.7964 1382.5460 1395.6948 1398.2235 1417.5275 1460.0859 1480.3624 1490.9627 1699.9653 2898.6173 2905.2028 2952.3105 2955.8410 2994.2606 2996.5360 3007.2703 3041.5317 3093.8264 3106.5787 3502.5619 3518.7622 3543.9878 3555.5826 9.9876 4.2904 3.9866 2.1538 5.4433 5.7362 4.3869 5.3847 3.8017 1.2489 5.1543 4.3974 6.3996 4.1200 5.3976 5.4867 4.0334 2.5716 1.6187 1.3111 3.1916 2.9504 3.3578 1.3639 2.9642 2.8939 2.8587 2.1949 4.0894 1.1098 2.9663 6.9099 7.2907 6.1271 5.2288 5.7094 3.9858 3.2923 3.0770 2.4897 2.7960 3.8506 2.7136 2.0229 3.2981 1.5439 1.3444 1.2623 1.1961 1.2087 1.1528 1.2354 1.4755 1.2676 1.2172 1.2085 1.2380 1.3418 1.4036 1.7307 1.2742 1.4916 1.6801 1.0402 1.0536 1.0807 9.8558 1.0828 1.0793 1.0815 1.0629 1.0851 1.0362 1.0852 1.1003 1.0988 1.1015 1.0651 1.0640 1.0655 1.0655 0.0032 0.0061 0.0084 0.0067 0.0301 0.0323 0.0659 0.0975 0.1082 0.0413 0.1997 0.1849 0.2986 0.2146 0.3249 0.4295 0.3427 0.2445 0.1661 0.1563 0.3996 0.4569 0.5452 0.2353 0.5648 0.5900 0.6263 0.5034 1.1403 0.4328 1.2302 2.9211 3.4730 3.3442 2.9307 3.3406 2.4583 2.0559 1.9576 1.6478 1.8802 2.5954 1.8974 1.4936 2.4763 1.1764 1.1058 1.1004 1.0543 1.0737 1.0633 1.1494 1.3941 1.2456 1.2141 1.2258 1.2745 1.4236 1.5471 1.9491 1.4624 1.7182 1.9891 1.3065 1.3604 1.4155 16.7811 5.3600 5.3673 5.5538 5.4713 5.7317 5.4817 5.7823 5.9970 6.1965 6.2633 7.6988 7.7618 7.8850 7.9362 3.3001 0.6216 1.5887 2.9368 3.1816 3.1660 2.9252 2.8888 3.4018 1.2769 10.1677 7.4941 1.4455 10.2807 7.6268 1.4395 8.3217 39.8957 100.4040 136.9903 45.1151 10.9753 21.9725 93.1639 62.5822 102.2783 53.8199 86.1325 25.3168 6.7021 11.6460 59.0915 170.4626 0.9466 285.8529 213.8613 49.7281 105.1796 67.3632 26.8457 9.5878 2.3401 92.7300 2.9794 123.0564 22.3327 12.8539 15.5497 20.8334 13.0760 0.6581 8.4888 16.6977 11.6903 40.0708 41.2503 45.7973 22.2762 18.8143 3.4094 29.0356 15.7801 9.2742 11.1973 5.0963 6.9486 217.7966 40.5468 27.5272 19.9713 61.5729 14.6841 23.4467 68.1055 17.2635 31.7218 35.0665 92.2031 22.5561 18.0375 24.3555 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.01 0.02 0.01 -0.01 0.04 0.01 -0.02 -0.06 0.01 0.01 0.02 0.00 0.01 -0.09 -0.06 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