Gaussian 09 GINC-KIMIK2133 CBGUSER 000092837 EM64L-G09RevD.01 19-Jun-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 168.10519999999997 0 1 AuxInfo=1/0/N:5,7,4,9,6,11,8,12,10,13,1,2,3/CRV:6.3,8.3,10.3,13.1/rA:31OOO1CCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s11;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s1;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26208.inp" -scrdir="/scratch/" chk=000092837.chk nprocshared=8 mem=31GB #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 000092837 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R30 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 10 29 13 31 13 5 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 11 24 25 26 27 12 28 13 30 1.4218 0.9724 1.3533 0.981 1.2193 1.5307 1.5326 1.0969 1.0968 1.5342 1.0968 1.0964 1.5295 1.0975 1.0976 1.5325 1.098 1.0973 1.5225 1.0975 1.0975 1.5021 1.0968 1.0967 1.0941 1.0944 1.3396 1.0873 1.4744 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 10 13 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 1 1 1 8 8 26 9 9 12 11 11 13 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 29 31 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 12 28 28 13 30 30 3 12 12 107.5841 111.9964 113.2531 109.1699 109.3805 108.804 109.2233 106.806 113.287 109.4402 108.3908 109.1961 109.5414 106.7776 115.6481 108.6717 108.5816 108.7604 108.4387 106.3503 115.3542 108.921 108.6819 108.8698 108.3655 106.2698 113.755 109.348 109.6076 109.3298 109.0317 105.4348 112.9841 109.1388 108.7057 110.9053 108.1745 106.7124 108.7443 108.2435 108.6961 110.9922 111.5334 108.5496 123.2981 116.3052 120.394 119.8903 121.4556 118.6502 124.8968 108.6992 126.4038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 31 31 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 24 24 25 25 9 9 28 28 11 11 30 30 1 1 1 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 8 26 27 3 12 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 1 26 27 1 26 27 1 26 27 12 28 12 28 12 28 13 30 13 30 2 3 2 3 61.4737 -177.8504 -60.1292 -0.0605 -179.9261 -176.7979 61.0943 -55.0051 -55.4115 -177.5192 66.3813 61.1261 -60.9816 -177.0811 177.6399 -59.7553 55.5281 56.0479 178.6527 -66.0639 -60.1965 62.4083 177.6917 176.3974 53.6616 -61.7135 -61.3589 175.9053 60.5303 55.2506 -67.4852 177.1397 -178.6897 58.7741 -56.3463 58.7526 -63.7836 -178.904 -56.5017 -179.0379 65.8417 -62.0966 61.7842 177.8162 60.6664 -175.4527 -59.4207 175.8444 -60.2748 55.7572 -179.2669 61.7665 -59.4124 -56.7207 -175.6872 63.1338 58.0728 -60.8938 177.9273 124.3398 -56.2673 1.4356 -179.1716 -115.2692 64.1237 -179.5402 -0.27 1.0908 -179.639 179.1929 -0.6702 -0.0977 -179.9608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 186 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 5645 LenP2D= 18447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.81D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00318 0.00331 0.00350 0.00375 0.00468 0.00646 0.00978 0.01105 0.01604 0.02043 0.02308 0.02874 0.03434 0.03464 0.03476 0.03482 0.03600 0.04084 0.04768 0.04800 0.04806 0.04807 0.04865 0.05416 0.05481 0.05938 0.05961 0.08313 0.08373 0.08411 0.08416 0.08476 0.09407 0.11946 0.12180 0.12253 0.12266 0.12306 0.12321 0.12905 0.14042 0.14529 0.16003 0.16053 0.17102 0.21248 0.21819 0.21905 0.21943 0.21982 0.21994 0.22083 0.22162 0.22692 0.24044 0.26697 0.29034 0.29153 0.29206 0.29407 0.29542 0.30314 0.31852 0.33569 0.33911 0.33949 0.33962 0.33980 0.33990 0.34026 0.34035 0.34040 0.34064 0.34080 0.34109 0.34267 0.34528 0.34962 0.35240 0.35936 0.43390 0.48154 0.51489 0.53183 0.57920 0.88116 RFO step: Lambda=-2.11233399D-07. 1 2 3 0.00251455 0.00000504 0.00000000 0.00000277 0.00000031 0.00000031 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 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 2.78423 1.87208 2.66279 1.88090 2.37482 2.91948 2.92057 2.09736 2.09820 2.91892 2.09816 2.09499 2.92195 2.09831 2.09691 2.94093 2.09635 2.09452 2.90844 2.10024 2.09297 2.84733 2.09162 2.09906 2.08519 2.10216 2.57539 2.08223 2.79125 2.06882 1.89613 1.89669 1.97421 1.90877 1.90827 1.90599 1.90794 1.85485 1.96950 1.90832 1.91023 1.90642 1.91183 1.85396 1.97331 1.90596 1.90647 1.91238 1.90749 1.85444 1.98139 1.91097 1.90980 1.90648 1.89263 1.85851 1.96640 1.90635 1.92047 1.90917 1.89563 1.86292 1.97117 1.91860 1.88661 1.92629 1.89013 1.86747 1.96890 1.81752 1.93241 1.93039 1.92295 1.88772 2.19043 2.04192 2.05083 2.11295 2.13244 2.03779 2.12154 1.93346 2.22819 1.03828 3.13220 -1.12585 -0.00206 3.14070 -3.13085 1.02694 -0.99716 -1.00249 -3.12788 1.13120 1.02183 -1.10356 -3.12767 -3.12866 -0.99474 1.02651 1.02462 -3.12465 -1.10340 -0.99796 1.13595 -3.12598 -3.09694 1.05071 -0.98011 -0.97047 -3.10601 1.14636 1.05346 -1.08208 -3.11290 -3.14013 1.01763 -1.02196 1.01274 -1.11269 3.13090 -1.01268 -3.13811 1.10548 -1.14057 1.01913 3.05178 0.99745 -3.12603 -1.09339 3.01620 -1.10728 0.92536 3.10713 1.07945 -1.00672 -1.05223 -3.07991 1.11711 0.97490 -1.05278 -3.13895 2.19833 -0.94708 0.04287 -3.10254 -1.99604 1.14174 3.13266 -0.00719 -0.00510 3.13824 -3.13676 0.00609 0.00318 -3.13716 -0.00003 0.00006 -0.00003 0.00001 -0.00004 0.00004 0.00002 0.00003 0.00003 0.00002 0.00004 0.00003 -0.00002 0.00003 0.00004 -0.00002 0.00003 0.00005 0.00005 0.00006 0.00005 0.00006 0.00003 0.00005 0.00003 0.00007 0.00000 0.00003 0.00010 0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00005 -0.00004 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00006 -0.00004 -0.00002 -0.00004 -0.00003 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00010 -0.00011 -0.00014 -0.00041 0.00000 -0.00007 0.00002 0.00003 0.00011 -0.00002 0.00002 -0.00004 0.00004 0.00006 -0.00013 0.00004 0.00004 -0.00002 0.00011 0.00008 0.00018 0.00005 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00039 0.00002 0.00020 0.00051 -0.00018 0.00003 0.00011 0.00005 0.00003 -0.00003 -0.00008 0.00004 0.00001 0.00002 0.00007 -0.00007 0.00007 0.00010 0.00000 -0.00004 -0.00008 -0.00006 0.00016 0.00001 -0.00011 0.00019 -0.00014 -0.00013 0.00030 0.00001 -0.00001 0.00002 -0.00014 -0.00021 0.00010 0.00004 -0.00005 0.00001 -0.00003 -0.00009 -0.00011 0.00011 -0.00001 0.00002 0.00003 -0.00002 -0.00024 -0.00020 0.00044 0.00005 -0.00026 0.00022 0.00056 -0.00040 -0.00015 -0.00205 -0.00203 -0.00200 0.00009 -0.00001 0.00138 0.00138 0.00143 0.00134 0.00134 0.00139 0.00139 0.00138 0.00144 -0.00026 -0.00019 -0.00020 -0.00021 -0.00013 -0.00015 -0.00022 -0.00014 -0.00016 0.00015 -0.00022 -0.00001 0.00016 -0.00021 0.00001 0.00013 -0.00024 -0.00002 0.00020 -0.00004 0.00022 0.00005 -0.00019 0.00007 0.00019 -0.00005 0.00021 0.00135 0.00147 0.00135 0.00162 0.00174 0.00162 0.00149 0.00161 0.00149 0.00015 0.00007 0.00007 0.00038 0.00030 0.00030 0.00006 -0.00001 -0.00001 0.00084 0.00077 0.00070 0.00063 0.00082 0.00075 -0.00005 -0.00012 0.00002 -0.00005 0.00006 -0.00005 0.00012 0.00002 0.00002 0.00019 0.00015 0.00012 0.00007 0.00012 0.00012 0.00008 0.00005 -0.00003 0.00010 0.00006 -0.00005 0.00005 0.00008 -0.00005 0.00003 0.00014 0.00011 0.00011 0.00011 0.00009 0.00003 0.00017 0.00009 0.00018 -0.00001 0.00007 0.00006 0.00006 -0.00034 0.00005 0.00007 -0.00001 -0.00010 0.00005 0.00003 -0.00005 0.00005 0.00007 -0.00003 -0.00010 0.00004 -0.00003 -0.00015 -0.00002 0.00000 0.00008 0.00018 -0.00008 0.00001 -0.00011 0.00002 -0.00006 0.00006 0.00009 -0.00007 0.00001 0.00011 -0.00025 0.00014 0.00008 0.00011 0.00013 0.00006 -0.00017 -0.00014 0.00000 0.00029 -0.00036 0.00007 -0.00002 -0.00002 0.00001 0.00002 0.00004 -0.00006 0.00005 0.00013 -0.00018 -0.00015 0.00003 0.00012 -0.00314 -0.00323 -0.00338 0.00002 0.00000 0.00097 0.00102 0.00103 0.00107 0.00112 0.00113 0.00095 0.00100 0.00101 -0.00021 -0.00022 -0.00033 -0.00027 -0.00029 -0.00040 -0.00026 -0.00028 -0.00039 -0.00003 0.00013 0.00007 0.00002 0.00018 0.00012 -0.00005 0.00011 0.00005 -0.00003 0.00033 0.00017 0.00003 0.00040 0.00024 -0.00001 0.00035 0.00019 0.00005 0.00001 0.00011 -0.00014 -0.00018 -0.00007 -0.00003 -0.00007 0.00003 0.00014 0.00042 0.00043 -0.00008 0.00020 0.00021 -0.00004 0.00023 0.00025 0.00117 0.00095 0.00105 0.00083 0.00123 0.00101 -0.00034 -0.00031 -0.00012 -0.00009 0.00001 -0.00001 -0.00002 -0.00004 -0.00009 0.00009 0.00004 -0.00002 -0.00034 0.00012 0.00005 0.00010 0.00008 0.00008 0.00009 0.00008 -0.00009 0.00009 0.00014 -0.00018 0.00007 0.00018 0.00009 0.00022 0.00019 0.00027 0.00008 0.00016 0.00009 0.00016 -0.00002 0.00005 0.00045 0.00008 -0.00014 0.00056 -0.00011 0.00001 0.00001 0.00010 0.00006 -0.00007 -0.00003 0.00011 -0.00002 -0.00008 0.00011 -0.00010 -0.00008 0.00009 0.00000 0.00004 0.00010 -0.00014 0.00017 -0.00010 -0.00009 0.00013 -0.00008 -0.00004 0.00023 0.00002 0.00009 -0.00024 0.00000 -0.00013 0.00022 0.00017 0.00001 -0.00016 -0.00017 -0.00009 0.00018 -0.00025 0.00006 0.00000 0.00001 -0.00001 -0.00022 -0.00016 0.00038 0.00010 -0.00014 0.00004 0.00042 -0.00038 -0.00004 -0.00519 -0.00526 -0.00538 0.00011 -0.00001 0.00236 0.00239 0.00246 0.00242 0.00246 0.00252 0.00234 0.00238 0.00245 -0.00046 -0.00041 -0.00053 -0.00048 -0.00042 -0.00054 -0.00048 -0.00042 -0.00055 0.00011 -0.00010 0.00006 0.00018 -0.00003 0.00013 0.00008 -0.00013 0.00002 0.00016 0.00030 0.00039 0.00008 0.00021 0.00031 0.00017 0.00031 0.00040 0.00140 0.00148 0.00147 0.00148 0.00156 0.00155 0.00145 0.00154 0.00152 0.00029 0.00049 0.00050 0.00030 0.00051 0.00052 0.00002 0.00022 0.00023 0.00202 0.00172 0.00175 0.00146 0.00205 0.00176 -0.00039 -0.00043 -0.00010 -0.00014 0.00007 -0.00006 0.00011 -0.00002 2.78414 1.87216 2.66283 1.88088 2.37448 2.91960 2.92061 2.09746 2.09827 2.91900 2.09825 2.09507 2.92186 2.09840 2.09704 2.94075 2.09643 2.09470 2.90853 2.10046 2.09316 2.84761 2.09171 2.09923 2.08529 2.10232 2.57538 2.08229 2.79170 2.06889 1.89599 1.89726 1.97410 1.90878 1.90828 1.90609 1.90800 1.85478 1.96947 1.90843 1.91021 1.90635 1.91194 1.85386 1.97323 1.90604 1.90647 1.91242 1.90759 1.85430 1.98156 1.91087 1.90971 1.90660 1.89255 1.85847 1.96663 1.90637 1.92056 1.90894 1.89564 1.86279 1.97138 1.91878 1.88663 1.92613 1.88996 1.86737 1.96908 1.81726 1.93247 1.93039 1.92296 1.88771 2.19021 2.04176 2.05121 2.11305 2.13230 2.03783 2.12195 1.93308 2.22815 1.03309 3.12695 -1.13123 -0.00195 3.14069 -3.12849 1.02934 -0.99470 -1.00007 -3.12543 1.13372 1.02417 -1.10118 -3.12522 -3.12912 -0.99515 1.02598 1.02414 -3.12507 -1.10395 -0.99844 1.13553 -3.12653 -3.09683 1.05062 -0.98005 -0.97029 -3.10604 1.14648 1.05354 -1.08221 -3.11287 -3.13996 1.01793 -1.02158 1.01282 -1.11248 3.13121 -1.01251 -3.13780 1.10588 -1.13917 1.02061 3.05324 0.99893 -3.12447 -1.09184 3.01766 -1.10575 0.92688 3.10742 1.07994 -1.00622 -1.05192 -3.07940 1.11762 0.97492 -1.05256 -3.13872 2.20034 -0.94536 0.04462 -3.10109 -1.99399 1.14350 3.13226 -0.00762 -0.00520 3.13810 -3.13669 0.00603 0.00329 -3.13718 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000023 0.008721 0.002514 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.890551e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 10 29 13 31 13 5 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 11 24 25 26 27 12 28 13 30 1.4734 0.9907 1.4091 0.9953 1.2567 1.5449 1.5455 1.1099 1.1103 1.5446 1.1103 1.1086 1.5462 1.1104 1.1096 1.5563 1.1093 1.1084 1.5391 1.1114 1.1075 1.5067 1.1068 1.1108 1.1034 1.1124 1.3628 1.1019 1.4771 1.0948 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 10 13 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 1 1 1 8 8 26 9 9 12 11 11 13 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 29 31 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 12 28 28 13 30 30 3 12 12 108.6401 108.6724 113.1139 109.3643 109.3361 109.2053 109.3171 106.2749 112.8439 109.3385 109.4481 109.2299 109.5396 106.2242 113.0626 109.2033 109.2326 109.5714 109.2912 106.2515 113.5252 109.4906 109.4233 109.2332 108.4397 106.4845 112.6665 109.2256 110.035 109.3877 108.6118 106.7374 112.9396 109.9279 108.095 110.368 108.2964 106.9981 112.8096 104.136 110.7189 110.6034 110.1772 108.1585 125.5022 116.9935 117.504 121.0631 122.18 116.7568 121.5551 110.779 127.6658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 29 29 29 31 31 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 24 24 25 25 9 9 28 28 11 11 30 1 1 1 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 10 10 10 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 8 26 27 3 12 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 1 26 27 1 26 27 1 26 27 12 28 12 28 12 28 13 30 13 30 2 3 2 59.4893 179.4621 -64.5066 -0.118 179.9486 -179.3843 58.8395 -57.1331 -57.4383 -179.2145 64.8129 58.5467 -63.2296 -179.2022 -179.2588 -56.9944 58.8147 58.7061 -179.0295 -63.2203 -57.1791 65.0852 -179.1056 -177.4416 60.2014 -56.1562 -55.604 -177.9611 65.6814 60.3586 -61.9984 -178.3559 -179.9159 58.3058 -58.5543 58.0257 -63.7525 179.3874 -58.0223 -179.8005 63.3394 -65.3497 58.392 174.8539 57.1497 -179.1086 -62.6467 172.8156 -63.4427 53.0192 178.0254 61.8479 -57.6809 -60.2882 -176.4656 64.0055 55.8577 -60.3198 -179.8486 125.9549 -54.2639 2.4561 -177.7627 -114.3645 65.4167 179.488 -0.412 -0.2922 179.8078 -179.7229 0.3488 0.1824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 168.10519999999997 AuxInfo=1/0/N:5,7,4,9,6,11,8,12,10,13,1,2,3/CRV:6.3,8.3,10.3,13.1/rA:31OOO1CCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s11;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s1;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.854492 0.000000 10.289349 2.281693 0.000000 4.985675 7.103551 6.459969 0.000000 6.306191 5.744801 5.297241 1.530675 0.000000 3.778654 7.458934 7.002683 1.532633 2.558177 0.000000 7.542741 5.830606 5.167766 2.559993 1.534211 3.930831 0.000000 2.393884 8.903022 8.300121 2.591813 3.948120 1.529467 5.149704 0.000000 8.874606 4.798071 4.373356 3.949223 2.591502 5.146775 1.532481 6.497950 0.000000 1.421788 9.492325 9.051655 3.946497 5.112640 2.556034 6.459718 1.522495 7.698346 0.000000 9.153751 3.550304 2.871278 4.502442 3.121868 5.472079 2.530307 6.862465 1.502087 7.922817 0.000000 9.665054 2.298892 2.407131 5.294137 3.837912 6.001400 3.615065 7.470533 2.502033 8.348195 1.339601 0.000000 10.207224 1.353341 1.219255 6.219789 4.894103 6.747911 4.819830 8.157026 3.850218 8.896330 2.436606 1.474425 0.000000 5.092966 7.355349 6.370137 1.096935 2.156138 2.153145 2.763824 2.805978 4.191448 4.220181 4.600359 5.539906 6.333441 0.000000 5.137109 7.900934 7.339540 1.096792 2.158732 2.158436 2.811422 2.843607 4.261598 4.260411 5.111182 5.964044 7.031628 1.761230 0.000000 6.517639 5.749952 5.734323 2.159514 1.096814 2.810443 2.159488 4.253858 2.850197 5.261825 3.511920 3.951450 5.115555 3.061649 2.491622 0.000000 6.425712 4.968142 4.439984 2.145680 1.096378 2.746538 2.163588 4.179675 2.809507 5.163429 2.766428 3.299228 4.112502 2.509051 3.053350 1.760477 0.000000 4.073809 7.470547 7.346648 2.151830 2.788788 1.097467 4.230923 2.150204 5.301659 2.783527 5.719156 6.087833 6.919429 3.053611 2.489292 2.593389 3.072249 0.000000 4.065095 6.835217 6.333282 2.150761 2.754546 1.097597 4.174848 2.146141 5.209371 2.761188 5.225302 5.621990 6.157451 2.506704 3.056375 3.105973 2.486983 1.757086 0.000000 7.559732 6.187516 5.112252 2.748075 2.156835 4.172308 1.098013 5.210401 2.154659 6.581624 2.775852 4.028051 5.023411 2.496578 3.088622 3.060169 2.533474 4.718023 4.338154 0.000000 7.685464 6.747745 6.206134 2.806486 2.153222 4.241960 1.097302 5.317740 2.147611 6.693523 3.456067 4.499439 5.798203 3.112613 2.612053 2.477910 3.060530 4.435074 4.729904 1.756362 0.000000 2.615928 9.588011 9.032687 2.834305 4.264446 2.157778 5.315488 1.097493 6.733428 2.151431 7.314341 7.998577 8.827119 3.135942 2.645350 4.469210 4.739716 2.499212 3.054712 5.427935 5.255230 0.000000 2.621915 9.106920 8.232137 2.820283 4.233539 2.161076 5.255786 1.097464 6.649039 2.147590 6.928497 7.648191 8.245711 2.588887 3.164544 4.778660 4.381164 3.059830 2.512270 5.084000 5.486785 1.746434 0.000000 9.093498 4.779365 4.871587 4.281124 2.852192 5.336211 2.157203 6.750074 1.096772 7.865079 2.152875 2.630732 4.100695 4.763695 4.484770 2.672728 3.165610 5.263084 5.461812 3.057665 2.468971 6.925389 7.067044 0.000000 9.689159 5.403046 4.831547 4.710241 3.512381 6.034837 2.151543 7.297534 1.096662 8.580358 2.118147 3.160632 4.416092 4.820100 4.883396 3.818840 3.811703 6.241222 6.160854 2.464731 2.432830 7.451842 7.369389 1.759927 0.000000 2.047530 9.068787 8.588393 4.264956 5.264180 2.837920 6.652253 2.169885 7.787308 1.094060 7.801867 8.134653 8.509466 4.435148 4.813009 5.485452 5.083293 3.173352 2.597758 6.718961 7.051733 3.068144 2.500423 8.004792 8.711371 0.000000 2.053466 9.538927 9.356676 4.274744 5.282743 2.828213 6.698243 2.176886 7.854390 1.094393 8.142516 8.455510 9.066511 4.785967 4.488293 5.202236 5.389647 2.610471 3.119657 6.988751 6.871131 2.527542 3.071062 7.868673 8.778981 1.776645 0.000000 9.153265 3.952918 2.584211 4.638881 3.486289 5.636688 2.842822 6.906777 2.210448 7.997031 1.087318 2.109663 2.646555 4.478684 5.324917 4.136156 3.024155 6.074074 5.312058 2.651231 3.827184 7.418446 6.801646 3.104669 2.561156 7.810935 8.355384 0.000000 0.972407 11.298020 10.776176 5.049264 6.426947 3.977155 7.593343 2.553934 8.973485 1.949977 9.405959 9.972831 10.634607 5.226876 4.989906 6.573190 6.704335 4.165333 4.493253 7.655618 7.596254 2.347527 2.899441 9.145505 9.742258 2.845972 2.290541 9.458000 0.000000 9.875115 2.450682 3.335426 5.550076 4.037123 6.181079 3.920408 7.698014 2.750155 8.518448 2.118366 1.084655 2.209967 5.984612 6.115859 3.849688 3.650761 6.074291 5.887918 4.569608 4.643586 8.157633 8.018408 2.419080 3.443430 8.369163 8.487663 3.082517 10.129549 0.000000 11.345004 0.981018 2.420006 7.823276 6.534062 8.096867 6.661663 9.491506 5.679101 10.000859 4.346072 3.182755 1.946399 8.008567 8.678470 6.597400 5.677693 8.153710 7.382137 6.929446 7.619494 10.242256 9.646598 5.730994 6.253733 9.487509 10.080904 4.578249 11.850730 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6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13228 0.85955 0.94421 0.88927 1.04654 1.14780 1.27352 0.28789 0.35643 0.47989 1.13230 0.85941 0.95314 0.86849 1.19422 1.08811 1.19488 0.42560 0.29012 0.40123 1.13246 0.85924 0.97375 0.83112 1.10799 1.22050 1.07817 0.39612 0.41206 0.22015 1.17426 0.81421 0.72540 0.60399 0.87160 0.89131 0.91129 0.06193 0.13730 0.18123 1.17426 0.81421 0.72519 0.60587 0.87051 0.89811 0.90786 0.05651 0.14095 0.17625 1.17425 0.81423 0.72390 0.60593 0.87177 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2.4690 3.6754 127.4478 -26.2191 0.1930 58.3708 54.3538 -70.4552 -4.8185 7.8222 -6.7292 6.0564 -6569.6620 -901.9169 -256.7603 -801.5917 239.8181 -143.5980 9.9591 -6.6397 -2.6304 -1160.8172 -1166.7500 -224.9188 99.1028 -19.9276 32.2931 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 0 0 168.10519999999997 AuxInfo=1/0/N:5,7,4,9,6,11,8,12,10,13,1,2,3/CRV:6.3,8.3,10.3,13.1/rA:31OOO1CCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s11;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s1;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.259855 0.000000 10.747358 2.327705 0.000000 5.088117 7.312816 6.652681 0.000000 6.427734 5.910230 5.419276 1.544923 0.000000 3.882870 7.696155 7.249852 1.545497 2.578752 0.000000 7.662022 5.986706 5.259632 2.574006 1.544626 3.957629 0.000000 2.509522 9.193879 8.616628 2.579081 3.961102 1.546231 5.153081 0.000000 9.004972 4.925413 4.459787 3.971239 2.593618 5.172121 1.556271 6.515200 0.000000 1.473352 9.832720 9.432268 3.951174 5.146561 2.567835 6.488859 1.539081 7.739744 0.000000 9.393294 3.654817 2.953237 4.576857 3.148003 5.566577 2.553459 6.980374 1.506744 8.075975 0.000000 9.923231 2.375715 2.455512 5.395546 3.902132 6.116799 3.686446 7.616182 2.551984 8.529189 1.362840 0.000000 10.572344 1.409089 1.256699 6.362881 4.981176 6.930345 4.889475 8.393962 3.899917 9.188119 2.473138 1.477068 0.000000 5.209665 7.599437 6.600155 1.109875 2.180753 2.179197 2.798456 2.811628 4.267542 4.242290 4.729624 5.686860 6.517347 0.000000 5.215739 8.088590 7.504715 1.110319 2.180718 2.180976 2.806915 2.801565 4.246475 4.237356 5.150066 6.038711 7.146444 1.776327 0.000000 6.612868 5.859784 5.808077 2.180736 1.110299 2.814927 2.179067 4.250832 2.802415 5.269556 3.477133 3.952829 5.146070 3.096593 2.530993 0.000000 6.599477 5.154569 4.577693 2.180904 1.108621 2.802610 2.181827 4.250909 2.843833 5.262235 2.822277 3.387966 4.224220 2.542686 3.096243 1.774718 0.000000 4.183491 7.635500 7.524937 2.179545 2.798500 1.110378 4.243567 2.184956 5.274327 2.800815 5.746846 6.132710 7.029799 3.094382 2.541865 2.576931 3.108534 0.000000 4.158503 7.143471 6.646135 2.179374 2.812956 1.109635 4.246780 2.180777 5.305961 2.796094 5.392499 5.810836 6.414750 2.527326 3.095415 3.152282 2.580290 1.775910 0.000000 7.760246 6.292754 5.149451 2.822009 2.181730 4.255554 1.109342 5.291190 2.188616 6.682718 2.782203 4.063880 5.046927 2.590222 3.162135 3.095868 2.526457 4.786887 4.434942 0.000000 7.734893 6.928870 6.305519 2.788744 2.180140 4.239297 1.108375 5.254834 2.177541 6.658305 3.485216 4.591357 5.883297 3.096474 2.563344 2.546075 3.095826 4.443559 4.774983 1.776775 0.000000 2.771030 9.814901 9.287440 2.809583 4.246027 2.181238 5.271449 1.111402 6.682009 2.177071 7.364973 8.078353 8.997210 3.143126 2.573565 4.432653 4.782447 2.538136 3.096650 5.482088 5.136849 0.000000 2.723246 9.444032 8.598179 2.822656 4.267256 2.188813 5.287199 1.107550 6.719327 2.164141 7.102642 7.846113 8.533095 2.600588 3.135611 4.800769 4.466798 3.103787 2.540882 5.190746 5.440140 1.780691 0.000000 9.137905 4.914006 4.966711 4.261672 2.836653 5.300690 2.195742 6.695832 1.106839 7.825772 2.157839 2.684780 4.156603 4.801795 4.430063 2.591709 3.189828 5.168323 5.507198 3.105580 2.535185 6.796821 7.069888 0.000000 9.828921 5.521557 4.914737 4.743201 3.526829 6.073299 2.174772 7.320694 1.110777 8.628082 2.134229 3.211644 4.462872 4.914091 4.866686 3.785464 3.859412 6.224843 6.273496 2.516657 2.440408 7.397827 7.451817 1.782626 0.000000 2.045099 9.467478 9.027003 4.275827 5.316583 2.842309 6.711806 2.186682 7.879522 1.103436 8.008689 8.370436 8.862275 4.455153 4.803030 5.513122 5.199255 3.180824 2.619011 6.833387 7.050310 3.098467 2.509423 8.021849 8.816189 0.000000 2.137268 9.789889 9.650795 4.251158 5.270882 2.806529 6.679255 2.187995 7.819818 1.112414 8.210621 8.548331 9.269245 4.788125 4.447560 5.157014 5.439693 2.580168 3.125402 7.044779 6.803767 2.545932 3.092772 7.748054 8.747669 1.794468 0.000000 9.465712 4.020455 2.621480 4.747817 3.525182 5.777360 2.864335 7.087181 2.234172 8.217200 1.101871 2.111500 2.649533 4.642407 5.402086 4.126101 3.073448 6.150148 5.511376 2.646039 3.849035 7.539859 7.038948 3.130313 2.600661 8.078133 8.492450 0.000000 0.990660 11.723214 11.238585 5.189044 6.586584 4.132589 7.734818 2.690304 9.117378 2.021190 9.655743 10.248747 11.010544 5.368312 5.103098 6.718030 6.914910 4.346501 4.636047 7.878119 7.665234 2.533177 2.995971 9.208803 9.885304 2.876854 2.427106 9.776083 0.000000 10.083600 2.493114 3.374303 5.655268 4.125370 6.276376 4.038509 7.812162 2.836832 8.653059 2.155243 1.094770 2.199150 6.134376 6.201497 3.872117 3.757463 6.096665 6.054083 4.653879 4.796436 8.207669 8.185301 2.514429 3.528990 8.555438 8.531280 3.106561 10.365306 0.000000 11.785571 0.995331 2.388835 8.020141 6.680766 8.343226 6.781535 9.802205 5.777543 10.380734 4.415680 3.235909 1.968315 8.227233 8.856573 6.705978 5.840541 8.340195 7.696653 6.982635 7.766113 10.491044 9.993096 5.853680 6.338972 9.927692 10.381880 4.592681 12.308125 3.477746 0.000000 1.2545774 0.1857465 0.1691814 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 160 160 160 160 160 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 5603 LenP2D= 18265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.82D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 160 160 160 160 160 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -616.350035173679 -616.382843579075 -0.032808405396 -616.607605260788 -0.224761681713 -615.706578734270 0.901026526517 -616.613734829880 -0.907156095609 -616.713611656737 -0.099876826857 -616.715382989120 -0.001771332384 -616.715603617076 -0.000220627956 -616.715636586711 -0.000032969635 -616.715646788259 -0.000010201548 -616.715646575517 0.000000212742 -616.715646927319 -0.000000351802 -616.715646948926 -0.000000021607 -616.715646963618 -0.000000014692 -616.715646964777 -0.000000001159 -616.715646964838 -0.000000000061 -616.715646964842 -0.000000000004 -616.715646965 17 6.145118071601e+02 -2.932918493255e+03 9.553957014524e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502843. IVT= 103604 IEndB= 103604 NGot= 4160749568 MDV= 4064575374 LenX= 4064575374 LenY= 4064547377 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42188307e-01 9.90394718e-01 -9.59604291e-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 28 29 30 31 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025639351 -0.017841690 0.017260689 0.014751929 -0.017832842 -0.029968308 0.003886939 -0.018610654 0.052612418 -0.003092826 0.000129594 0.000449729 0.002274901 -0.000478465 0.001238746 0.002145893 -0.001616093 -0.002754313 -0.006511806 0.001748902 0.003642734 0.011957507 0.004265043 0.000996308 0.001387570 -0.003535580 -0.001804387 0.014793183 0.005927073 -0.003488611 -0.010866963 0.019863157 -0.000287651 0.004848553 -0.008966498 -0.000833735 -0.015808017 0.034481618 -0.029165973 0.000021463 0.001160807 0.008408829 -0.003806694 0.007864559 -0.001268515 0.000551106 -0.000859346 -0.008527930 0.004089281 -0.006957670 0.000945263 0.000883311 -0.001022799 -0.008742991 0.004115160 -0.007091068 0.001345624 -0.000977093 0.000082948 0.007700968 -0.002694615 0.007045488 -0.001331952 -0.004740073 0.007525923 -0.003913550 -0.001043825 -0.002242844 0.006837505 0.002317872 -0.000966435 -0.006636603 0.003113136 0.007699095 0.003451253 -0.000313034 -0.005437698 0.003293626 0.006658240 -0.001307288 -0.012746346 0.000631674 -0.004191902 0.008207300 -0.009693598 0.012267523 -0.002914162 0.001413950 -0.001168730 -0.006448635 0.005346228 -0.009934129 0.004442669 0.052612418 0.010823019 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -616.727991820078 -616.728024059999 -0.000032239920 -616.728023383604 0.000000676394 -616.728024312300 -0.000000928696 -616.728024334736 -0.000000022436 -616.728024354669 -0.000000019933 -616.728024356350 -0.000000001681 -616.728024356406 -0.000000000055 -616.728024356428 -0.000000000022 -616.728024356 9 6.136383895839e+02 -2.907293975205e+03 9.431237851787e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502843. IVT= 103604 IEndB= 103604 NGot= 4160749568 MDV= 4064575374 LenX= 4064575374 LenY= 4064547377 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806395 -18.759810 -18.753339 -10.033969 -9.938924 -9.932319 -9.920889 -9.914544 -9.905510 -9.897383 -9.895776 -9.895569 -9.895508 -1.009170 -0.928706 -0.918458 -0.754351 -0.731181 -0.704909 -0.669206 -0.624745 -0.590112 -0.555923 -0.527806 -0.522457 -0.501331 -0.458311 -0.446888 -0.431506 -0.418309 -0.407807 -0.401244 -0.389827 -0.388546 -0.373101 -0.366577 -0.358123 -0.346561 -0.330933 -0.330192 -0.313122 -0.306861 -0.298368 -0.291351 -0.290029 -0.282655 -0.272242 -0.264106 -0.243122 -0.230655 -0.212329 -0.089493 0.024048 0.042163 0.044014 0.076337 0.081469 0.086374 0.099560 0.112545 0.117523 0.123024 0.125365 0.135784 0.140871 0.146927 0.149288 0.156967 0.164407 0.170109 0.181794 0.183934 0.185110 0.195111 0.204279 0.209847 0.219607 0.225919 0.232160 0.237020 0.242381 0.253977 0.274250 0.283699 0.290103 0.292304 0.297067 0.305367 0.313184 0.320711 0.333960 0.340608 0.353389 0.354302 0.374000 0.381251 0.387079 0.397860 0.409314 0.416161 0.436359 0.448028 0.453683 0.470097 0.475691 0.493175 0.498154 0.512449 0.527667 0.544548 0.561105 0.590858 0.625486 0.655076 0.660678 0.686789 0.718777 0.750871 0.767857 0.775607 0.797811 0.810313 0.831137 0.845841 0.856490 0.890306 0.910390 0.927478 0.959396 0.968735 0.980097 0.992850 0.994206 1.006313 1.014388 1.024388 1.079795 1.104746 1.115386 1.142979 1.154166 1.157155 1.175130 1.216938 1.237646 1.256335 1.310000 1.343269 1.363739 1.494130 1.559577 1.646780 1.708947 22.324835 22.461292 22.493069 22.547599 22.587515 22.624496 22.652007 22.669039 22.679689 22.699607 41.455942 41.488203 41.537763 29.116323 29.117447 29.119168 15.958178 15.960075 15.956098 15.954707 15.957233 15.958406 15.958377 15.958412 15.957679 15.957391 2.506727 2.849345 2.544702 1.436278 1.407580 1.480657 1.507219 1.594435 1.657214 1.581572 1.425295 1.179896 1.363256 1.483408 1.246469 1.116440 1.479150 1.588789 1.271348 1.526984 1.328289 1.242821 1.327320 1.275037 1.629044 1.440526 1.615528 1.281362 1.325128 1.472943 1.145344 1.201224 1.020984 2.312642 1.927195 1.441994 2.432468 2.223088 1.810564 1.955840 1.435100 1.563917 1.036349 1.027071 1.168635 1.064292 1.110305 1.331480 1.226817 1.418384 1.134147 1.125526 1.347841 2.277935 1.443759 1.298406 1.246263 1.239441 1.236739 1.166696 1.222661 1.567047 1.566624 1.297577 1.525312 1.486389 1.440259 1.480188 1.544821 1.388723 1.295803 1.270935 1.343224 1.098146 1.417950 1.319120 1.727284 1.970035 1.590455 1.508381 1.685362 1.722806 1.698783 1.911878 1.859910 2.147967 2.168599 1.623270 2.097398 2.046605 2.031536 2.052704 2.455905 2.340645 2.012146 1.539393 2.287114 2.987293 2.480977 2.215283 2.386558 2.565829 2.315969 2.183812 2.729870 2.711446 2.637798 2.630749 2.555097 3.030210 3.126339 3.036242 2.944072 2.907154 2.916746 3.031811 2.746369 2.841353 2.940148 2.844040 2.686360 2.925109 2.859882 2.524715 2.594762 2.681523 2.535481 2.561485 2.623848 2.584672 2.723449 2.789477 2.735875 2.741297 2.814441 2.757301 2.950099 4.863257 4.606580 5.157170 57.406163 57.411336 57.400577 57.409361 57.407969 57.400113 57.385286 57.377614 57.372507 57.393794 105.854966 105.851562 105.842390 6.136383895839D+02 PT901.400S 2017-06-19T17:43:17.000+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 28 29 30 31 O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.417388 -0.407510 -0.231550 -0.372534 -0.369719 -0.373941 -0.400603 -0.416838 -0.488873 -0.344334 -0.083063 -0.354944 0.157699 0.195732 0.194715 0.196184 0.212959 0.192859 0.196483 0.203763 0.212054 0.186793 0.224597 0.214165 0.223055 0.220110 0.187072 0.270999 0.332372 0.263952 0.375735 0.00000 -9.93232 -9.92089 -9.91454 -9.90551 -9.89738 -9.89578 -9.89557 -9.89551 -1.00917 -0.92871 -0.91846 -0.75435 -0.73118 -0.70491 -0.66921 -0.62475 -0.59011 -0.55592 -0.52781 -0.52246 -0.50133 -0.45831 -0.44689 -0.43151 -0.41831 -0.40781 -0.40124 -0.38983 -0.38855 -0.37310 -0.36658 -0.35812 -0.34656 -0.33093 -0.33019 -0.31312 -0.30686 -0.29837 -0.29135 -0.29003 -0.28265 -0.27224 -0.26411 -0.24312 -0.23065 -0.21233 -0.08949 0.02405 0.04216 0.04401 0.07634 0.08147 0.08637 0.09956 0.11255 0.11752 0.12302 0.12537 0.13578 0.14087 0.14693 0.14929 0.15697 0.16441 0.17011 0.18179 0.18393 0.18511 0.19511 0.20428 0.20985 0.21961 0.22592 0.23216 0.23702 0.24238 0.25398 0.27425 0.28370 0.29010 0.29230 0.29707 0.30537 0.31318 0.32071 0.33396 0.34061 0.35339 0.35430 0.37400 0.38125 0.38708 0.39786 0.40931 0.41616 0.43636 0.44803 0.45368 0.47010 0.47569 0.49318 0.49815 0.51245 0.52767 0.54455 0.56111 0.59086 0.62549 0.65508 0.66068 0.68679 0.71878 0.75087 0.76786 0.77561 0.79781 0.81031 0.83114 0.84584 0.85649 0.89031 0.91039 0.92748 0.95940 0.96873 0.98010 0.99285 0.99421 1.00631 1.01439 1.02439 1.07980 1.10475 1.11539 1.14298 1.15417 1.15715 1.17513 1.21694 1.23765 1.25633 1.31000 1.34327 1.36374 1.49413 1.55958 1.64678 1.70895 22.32483 22.46129 22.49307 22.54760 22.58752 22.62450 22.65201 22.66904 22.67969 22.69961 41.45594 41.48820 41.53776 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80639 -18.75981 -18.75334 -10.03397 -9.93892 -9.93232 -9.92089 -9.91454 -9.90551 -9.89738 -9.89578 -9.89557 -9.89551 -1.00917 -0.92871 -0.91846 -0.75435 -0.73118 -0.70491 -0.66921 -0.62475 -0.59011 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13238 0.85947 0.94879 0.90551 1.01729 1.12907 1.28369 0.30101 0.36095 0.49958 1.13239 0.85936 0.95514 0.89292 1.17705 1.08554 1.17604 0.42351 0.31736 0.41157 1.13254 0.85917 0.97692 0.84962 1.11545 1.20055 1.05835 0.40749 0.42155 0.23300 1.17431 0.81423 0.72385 0.61969 0.86387 0.88376 0.90475 0.06027 0.13516 0.18088 1.17430 0.81423 0.72381 0.61988 0.86499 0.88912 0.90163 0.06077 0.13985 0.17710 1.17430 0.81425 0.72288 0.62192 0.85936 0.88911 0.90509 0.06008 0.14813 0.17392 1.17432 0.81424 0.72424 0.63012 0.84585 0.89515 0.90593 0.06353 0.15918 0.18182 1.17431 0.81422 0.72642 0.60900 0.86371 0.88120 0.91417 0.10440 0.11658 0.19355 1.17427 0.81420 0.72427 0.66631 0.86910 0.88721 0.91770 0.10478 0.13954 0.18509 1.17443 0.81423 0.74269 0.60835 0.71800 0.93344 0.92188 0.05724 0.16774 0.19078 1.17454 0.81403 0.76834 0.49051 0.75474 0.84186 0.94935 0.12817 0.05279 0.09128 1.17438 0.81414 0.75683 0.50659 0.82546 0.85518 0.94140 0.19256 0.11597 0.14523 1.17468 0.81401 0.81041 0.22881 0.77027 0.83415 0.82791 0.15903 0.14104 0.07180 0.51323 0.29106 0.51343 0.29868 0.51311 0.29736 0.51330 0.27244 0.51323 0.29684 0.51287 0.28922 0.51335 0.28252 0.51396 0.27827 0.51297 0.30266 0.51166 0.26985 0.51256 0.27309 0.50755 0.27144 0.51680 0.26616 0.51517 0.30251 0.50983 0.23182 0.49157 0.17965 0.51026 0.23018 0.47425 0.14980 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 30 31 O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.437734 -0.430869 -0.254649 -0.360754 -0.365675 -0.369026 -0.394380 -0.397567 -0.482474 -0.328776 -0.065609 -0.327737 0.167902 0.195709 0.187890 0.189530 0.214258 0.189929 0.197914 0.204129 0.207777 0.184365 0.218490 0.214358 0.221013 0.217036 0.182323 0.258348 0.328779 0.259558 0.375942 0.00000 2.18239153e-02 1.17143150e+00 -8.44966723e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0555 2.9775 -2.1477 3.6717 -97.2216 -76.3816 -83.9346 -11.9638 1.8165 2.5484 -11.3756 9.4643 1.9113 -11.9638 1.8165 2.5484 124.9225 -23.7693 2.6556 53.6830 65.9577 -62.8747 -10.1198 7.1136 -2.3310 5.4344 -7128.8390 -869.9105 -261.3477 -847.9440 205.6737 -116.3398 -7.6847 -8.5385 -13.5723 -1228.3223 -1247.5681 -221.1365 69.6962 -13.5455 42.7115 0 -616.7280244 4.58E-9 4.323E-5 -8.457513,7.0365049,1.4210081,-8.8947636,1.350509,1.8946472 C01 [X(C10H18O3)] 0.0218239 1.1714315 -0.8449667 @ 0.000023092 -0.000137880 -0.000043458 -0.000029282 0.000041060 0.000027537 -0.000020898 0.000034646 -0.000029256 -0.000031224 -0.000009137 0.000011913 0.000006226 0.000004503 0.000028935 -0.000057145 0.000007812 0.000011404 0.000065157 -0.000030022 -0.000008027 0.000125228 -0.000008849 -0.000032417 -0.000111738 0.000012056 -0.000000723 -0.000092875 0.000084030 0.000036024 0.000047566 -0.000060570 -0.000005120 -0.000042387 0.000087829 -0.000012026 0.000088913 -0.000138037 0.000070360 -0.000000695 0.000020356 0.000032287 -0.000008469 0.000024055 -0.000012866 0.000010745 0.000007823 -0.000034980 0.000006431 -0.000032867 -0.000007680 0.000006317 -0.000006839 -0.000033312 0.000028180 -0.000037287 -0.000004055 -0.000010226 -0.000000173 0.000027044 -0.000018154 0.000044698 -0.000021321 -0.000039587 0.000043291 -0.000025850 -0.000010294 0.000007693 0.000050776 0.000016973 -0.000007291 -0.000024943 0.000038564 0.000036276 0.000018573 -0.000007608 -0.000024833 0.000035747 0.000020876 -0.000025616 -0.000069227 -0.000019290 -0.000000766 0.000030933 0.000005288 0.000088756 0.000023041 -0.000000506 -0.000005617 -0.000028867 0.000010821 -0.000019100 -0.000010446 168.10519999999997 AuxInfo=1/0/N:5,7,4,9,6,11,8,12,10,13,1,2,3/CRV:6.3,8.3,10.3,13.1/rA:31OOO1CCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s11;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s1;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000092837 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:5,7,4,9,6,11,8,12,10,13,1,2,3/CRV:6.3,8.3,10.3,13.1/rA:31OOO1CCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s11;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s1;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31360.inp" -scrdir="/scratch/" chk=000092837-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092837 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000172 0.000048 0.044451 0.011311 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.009478e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 733.8037625934 166 384 166 51 51 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 31 31 31 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 0 0 168.10519999999997 AuxInfo=1/0/N:5,7,4,9,6,11,8,12,10,13,1,2,3/CRV:6.3,8.3,10.3,13.1/rA:31OOO1CCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s11;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s1;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.259856 0.000000 10.747359 2.327705 0.000000 5.088117 7.312816 6.652681 0.000000 6.427735 5.910230 5.419276 1.544923 0.000000 3.882870 7.696155 7.249852 1.545498 2.578752 0.000000 7.662023 5.986706 5.259632 2.574006 1.544626 3.957629 0.000000 2.509522 9.193879 8.616628 2.579081 3.961103 1.546231 5.153081 0.000000 9.004973 4.925414 4.459787 3.971239 2.593618 5.172121 1.556271 6.515200 0.000000 1.473352 9.832721 9.432269 3.951174 5.146561 2.567835 6.488859 1.539081 7.739744 0.000000 9.393295 3.654818 2.953237 4.576856 3.148003 5.566577 2.553459 6.980374 1.506744 8.075975 0.000000 9.923231 2.375715 2.455512 5.395545 3.902131 6.116799 3.686446 7.616182 2.551984 8.529189 1.362840 0.000000 10.572344 1.409090 1.256698 6.362881 4.981176 6.930344 4.889475 8.393961 3.899917 9.188119 2.473138 1.477069 0.000000 5.209666 7.599437 6.600155 1.109874 2.180753 2.179197 2.798456 2.811629 4.267542 4.242290 4.729623 5.686859 6.517346 0.000000 5.215739 8.088591 7.504715 1.110320 2.180719 2.180977 2.806915 2.801565 4.246476 4.237356 5.150066 6.038711 7.146444 1.776327 0.000000 6.612869 5.859785 5.808077 2.180736 1.110299 2.814927 2.179067 4.250833 2.802415 5.269557 3.477133 3.952828 5.146070 3.096593 2.530994 0.000000 6.599477 5.154569 4.577693 2.180904 1.108621 2.802610 2.181827 4.250910 2.843834 5.262236 2.822276 3.387965 4.224219 2.542686 3.096243 1.774718 0.000000 4.183492 7.635500 7.524936 2.179545 2.798500 1.110378 4.243567 2.184956 5.274327 2.800816 5.746846 6.132709 7.029798 3.094382 2.541865 2.576931 3.108534 0.000000 4.158504 7.143470 6.646134 2.179374 2.812956 1.109636 4.246780 2.180777 5.305961 2.796094 5.392499 5.810835 6.414749 2.527326 3.095416 3.152282 2.580290 1.775911 0.000000 7.760246 6.292755 5.149451 2.822008 2.181730 4.255554 1.109342 5.291190 2.188617 6.682718 2.782203 4.063880 5.046927 2.590221 3.162135 3.095868 2.526457 4.786887 4.434941 0.000000 7.734894 6.928871 6.305519 2.788744 2.180141 4.239298 1.108375 5.254835 2.177542 6.658305 3.485215 4.591356 5.883298 3.096474 2.563344 2.546075 3.095827 4.443559 4.774983 1.776775 0.000000 2.771031 9.814901 9.287440 2.809583 4.246027 2.181239 5.271449 1.111402 6.682010 2.177071 7.364973 8.078353 8.997210 3.143126 2.573565 4.432653 4.782448 2.538137 3.096651 5.482088 5.136849 0.000000 2.723246 9.444032 8.598179 2.822655 4.267255 2.188813 5.287199 1.107550 6.719328 2.164140 7.102641 7.846113 8.533095 2.600589 3.135611 4.800769 4.466798 3.103788 2.540882 5.190746 5.440140 1.780692 0.000000 9.137906 4.914006 4.966710 4.261672 2.836654 5.300690 2.195742 6.695832 1.106838 7.825773 2.157839 2.684780 4.156602 4.801795 4.430063 2.591709 3.189828 5.168323 5.507198 3.105580 2.535185 6.796821 7.069888 0.000000 9.828921 5.521557 4.914736 4.743201 3.526829 6.073299 2.174771 7.320694 1.110777 8.628082 2.134228 3.211644 4.462872 4.914090 4.866686 3.785464 3.859412 6.224842 6.273496 2.516657 2.440408 7.397827 7.451816 1.782625 0.000000 2.045099 9.467479 9.027003 4.275827 5.316583 2.842309 6.711806 2.186682 7.879523 1.103436 8.008689 8.370436 8.862275 4.455153 4.803031 5.513123 5.199255 3.180824 2.619011 6.833387 7.050311 3.098467 2.509423 8.021850 8.816189 0.000000 2.137269 9.789890 9.650795 4.251158 5.270882 2.806529 6.679255 2.187995 7.819819 1.112414 8.210621 8.548330 9.269245 4.788125 4.447560 5.157014 5.439693 2.580169 3.125402 7.044779 6.803768 2.545932 3.092772 7.748054 8.747669 1.794467 0.000000 9.465712 4.020456 2.621480 4.747817 3.525181 5.777360 2.864336 7.087181 2.234172 8.217200 1.101871 2.111500 2.649533 4.642406 5.402086 4.126101 3.073448 6.150148 5.511376 2.646039 3.849035 7.539859 7.038947 3.130313 2.600661 8.078133 8.492449 0.000000 0.990660 11.723213 11.238585 5.189044 6.586584 4.132589 7.734818 2.690304 9.117378 2.021189 9.655743 10.248747 11.010543 5.368312 5.103098 6.718030 6.914910 4.346501 4.636047 7.878119 7.665234 2.533177 2.995971 9.208804 9.885304 2.876854 2.427106 9.776083 0.000000 10.083601 2.493113 3.374302 5.655268 4.125371 6.276377 4.038509 7.812163 2.836832 8.653060 2.155243 1.094770 2.199150 6.134376 6.201498 3.872117 3.757463 6.096665 6.054083 4.653880 4.796437 8.207669 8.185302 2.514430 3.528990 8.555438 8.531281 3.106561 10.365306 0.000000 11.785572 0.995332 2.388835 8.020141 6.680766 8.343226 6.781535 9.802206 5.777544 10.380735 4.415681 3.235910 1.968315 8.227233 8.856574 6.705978 5.840541 8.340195 7.696653 6.982636 7.766114 10.491044 9.993096 5.853680 6.338972 9.927693 10.381880 4.592682 12.308125 3.477746 0.000000 C10H18O3 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 0 0 168.10519999999997 AuxInfo=1/0/N:5,7,4,9,6,11,8,12,10,13,1,2,3/CRV:6.3,8.3,10.3,13.1/rA:31OOO1CCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s11;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s1;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2545773 0.1857465 0.1691814 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= 6555 NPrTT= 32712 LenC2= 5603 LenP2D= 18265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.82D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 160 160 160 160 160 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -616.379450567529 -616.376331668135 0.003118899394 -616.594639197530 -0.218307529395 -615.689480232501 0.905158965029 -616.638715184891 -0.949234952390 -616.726222711089 -0.087507526198 -616.727742596494 -0.001519885406 -616.728108862476 -0.000366265982 -616.728154259709 -0.000045397233 -616.728159660456 -0.000005400747 -616.728023627398 0.000136033058 -616.728023622016 0.000000005382 -616.728023703944 -0.000000081928 -616.728023720599 -0.000000016655 -616.728023733947 -0.000000013348 -616.728023734475 -0.000000000528 -616.728023734529 -0.000000000054 -616.728023734529 0.000000000000 -616.728023735 18 6.136384081300e+02 -2.907293994135e+03 9.431237996767e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 402653184 MDV= 306479042 LenX= 306479042 LenY= 306451045 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408342. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.11D-15 1.04D-09 XBig12= 1.32D+02 6.35D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.11D-15 1.04D-09 XBig12= 6.96D+01 2.29D+00. 93 vectors produced by pass 2 Test12= 6.11D-15 1.04D-09 XBig12= 1.37D-01 7.48D-02. 93 vectors produced by pass 3 Test12= 6.11D-15 1.04D-09 XBig12= 6.06D-05 9.86D-04. 43 vectors produced by pass 4 Test12= 6.11D-15 1.04D-09 XBig12= 3.60D-09 6.96D-06. 3 vectors produced by pass 5 Test12= 6.11D-15 1.04D-09 XBig12= 2.28D-13 6.26D-08. 1 vectors produced by pass 6 Test12= 6.11D-15 1.04D-09 XBig12= 1.79D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 419 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.118 -20.360 123.316 -3.858 2.601 101.753 182.820 -47.357 206.780 -11.608 8.096 199.480 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1076.900S 2017-06-19T17:48:59.000+02:00 -18.80639 -18.75981 -18.75334 -10.03397 -9.93892 -9.93232 -9.92089 -9.91454 -9.90551 -9.89738 -9.89578 -9.89557 -9.89551 -1.00917 -0.92871 -0.91846 -0.75435 -0.73118 -0.70491 -0.66921 -0.62475 -0.59011 -0.55592 -0.52781 -0.52246 -0.50133 -0.45831 -0.44689 -0.43151 -0.41831 -0.40781 -0.40124 -0.38983 -0.38855 -0.37310 -0.36658 -0.35812 -0.34656 -0.33093 -0.33019 -0.31312 -0.30686 -0.29837 -0.29135 -0.29003 -0.28265 -0.27224 -0.26411 -0.24312 -0.23066 -0.21233 -0.08950 0.02405 0.04216 0.04401 0.07634 0.08147 0.08638 0.09956 0.11255 0.11752 0.12302 0.12537 0.13579 0.14087 0.14693 0.14929 0.15697 0.16441 0.17011 0.18179 0.18393 0.18511 0.19511 0.20428 0.20985 0.21961 0.22592 0.23216 0.23702 0.24238 0.25398 0.27425 0.28369 0.29010 0.29230 0.29706 0.30537 0.31319 0.32071 0.33396 0.34061 0.35339 0.35431 0.37400 0.38125 0.38708 0.39786 0.40932 0.41616 0.43636 0.44803 0.45369 0.47011 0.47569 0.49318 0.49816 0.51245 0.52767 0.54455 0.56110 0.59085 0.62548 0.65508 0.66068 0.68679 0.71878 0.75087 0.76787 0.77561 0.79781 0.81032 0.83114 0.84584 0.85649 0.89031 0.91039 0.92748 0.95940 0.96874 0.98010 0.99285 0.99421 1.00631 1.01439 1.02439 1.07979 1.10475 1.11539 1.14298 1.15417 1.15716 1.17513 1.21694 1.23765 1.25633 1.31000 1.34327 1.36374 1.49412 1.55958 1.64678 1.70894 22.32484 22.46129 22.49307 22.54760 22.58751 22.62450 22.65201 22.66904 22.67969 22.69961 41.45594 41.48821 41.53776 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 30 31 O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.437732 -0.430862 -0.254644 -0.360787 -0.365693 -0.369018 -0.394347 -0.397584 -0.482454 -0.328774 -0.065596 -0.327742 0.167889 0.195717 0.187903 0.189528 0.214264 0.189927 0.197917 0.204111 0.207774 0.184372 0.218490 0.214351 0.221011 0.217040 0.182319 0.258343 0.328779 0.259561 0.375937 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.108953 -0.054925 -0.254644 0.022832 0.038099 0.018826 0.017539 0.005278 -0.047092 0.070585 0.192747 -0.068181 0.167889 0.00000 1.40904556e-02 1.13045070e+00 -8.99189424e-01 1.42117626e+02 -2.03597514e+01 1.23315735e+02 -3.85768714e+00 2.60059634e+00 1.01753483e+02 -8.0036 -5.7832 -3.7419 -0.0010 -0.0004 -0.0003 21.0604 31.2385 39.0712 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 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|A|A|A|A|A|A 20.9499 31.1970 39.0256 55.5305 70.5798 98.0191 110.3409 142.6837 144.0884 151.2119 175.3942 208.5931 243.8462 306.0446 327.2044 353.6179 373.8476 447.1720 478.0604 505.3859 587.3529 600.0159 685.9691 724.2172 744.4359 784.7503 817.1107 860.2585 892.3921 903.8689 943.1160 947.2290 986.4770 1000.9662 1012.1391 1021.9710 1041.0720 1061.5027 1071.7412 1077.6520 1087.2749 1106.8247 1152.9043 1176.4835 1210.7242 1224.3100 1239.5384 1258.6256 1274.2383 1279.8393 1283.6192 1292.1895 1293.5226 1309.3944 1316.8614 1340.1901 1348.4591 1357.5561 1358.1824 1381.6514 1452.1014 1461.3953 1462.9002 1465.2695 1471.3210 1481.1498 1488.3264 1640.1172 1662.0899 2946.3072 2954.1710 2956.3466 2957.5027 2960.8470 2966.0194 2974.0238 2991.5326 3005.2006 3018.7683 3029.6582 3037.8220 3047.3369 3073.3316 3090.0209 3156.2750 3524.2541 3560.0411 6.2881 6.5404 1.7150 4.3306 4.6211 1.8052 3.0350 2.5389 3.0982 2.3833 3.2844 3.0300 3.2266 1.5311 1.9180 4.0377 2.7919 3.6444 3.4475 2.6753 1.3717 3.5985 2.6289 1.0826 1.1530 1.2234 1.8013 1.3509 2.0794 4.2985 2.2721 2.2329 1.8742 1.7576 1.4254 2.9613 3.1599 1.9392 2.0760 2.3501 2.1304 1.5353 1.8642 1.3167 1.4706 1.3575 1.3776 1.3612 1.2969 1.1532 1.1189 1.1234 1.1426 1.4672 1.3042 1.3370 1.8245 1.6323 1.4836 1.2572 1.1016 1.0732 1.0818 1.0639 1.0914 1.0950 1.0984 8.5444 6.2368 1.0688 1.0591 1.0603 1.0613 1.0625 1.0619 1.0606 1.0953 1.0981 1.0999 1.0986 1.0999 1.1029 1.0978 1.0909 1.0926 1.0640 1.0661 0.0016 0.0038 0.0015 0.0079 0.0136 0.0102 0.0218 0.0305 0.0379 0.0321 0.0595 0.0777 0.1130 0.0845 0.1210 0.2975 0.2299 0.4294 0.4642 0.4026 0.2788 0.7633 0.7288 0.3345 0.3765 0.4439 0.7086 0.5890 0.9757 2.0691 1.1907 1.1804 1.0746 1.0375 0.8604 1.8222 2.0178 1.2874 1.4049 1.6081 1.4839 1.1082 1.4599 1.0738 1.2701 1.1989 1.2471 1.2705 1.2407 1.1129 1.0862 1.1052 1.1264 1.4821 1.3325 1.4149 1.9547 1.7724 1.6124 1.4140 1.3686 1.3504 1.3640 1.3458 1.3920 1.4154 1.4335 13.5419 10.1513 5.4666 5.4459 5.4600 5.4694 5.4878 5.5043 5.5269 5.7751 5.8431 5.9057 5.9411 5.9802 6.0344 6.1092 6.1369 6.4130 7.7861 7.9609 0.1215 0.8183 2.5212 2.5260 0.5258 1.8883 1.5257 0.5992 1.5734 1.6350 0.7095 0.2286 0.3268 71.3033 88.6162 13.5782 3.9936 8.0215 3.5916 15.3692 100.1020 28.9478 64.2540 11.5567 2.1700 3.4864 8.7024 19.4358 8.3884 6.8094 37.4168 22.4323 81.6266 39.3456 86.3627 35.8298 78.8132 139.9599 16.7747 2.6374 8.6338 26.9372 18.7377 7.9095 3.8744 11.6368 6.0090 2.7983 9.5326 4.4191 7.1291 0.7501 0.7206 9.0946 7.3778 5.0216 59.0526 4.0205 0.5449 26.2915 18.2254 0.2505 0.3606 0.3818 0.1676 0.6947 18.6783 249.8347 111.9600 54.4143 1.2939 4.6682 15.2814 10.6028 75.5200 102.6723 5.7268 4.4414 0.8852 20.4445 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