Gaussian 09 GINC-KIMIK2032 CBGUSER 000106251 EM64L-G09RevD.01 31-Jul-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 140.0951 0 1 AuxInfo=1/0/N:11,9,10,7,6,8,3,5,4,2,1/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s5;s3;s2s6;s3;s5;s7;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8667.inp" -scrdir="/scratch/" chk=000106251.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000106251 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 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 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 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 (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 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 4 5 4 8 4 7 9 12 13 6 10 14 8 15 16 11 17 18 19 20 21 22 23 24 25 26 27 28 29 1.4302 1.431 1.43 1.4271 1.5192 1.5425 1.5332 1.0983 1.0986 1.53 1.5212 1.0973 1.5236 1.095 1.0976 1.5221 1.0967 1.0971 1.0943 1.0962 1.0952 1.0947 1.0948 1.0953 1.0942 1.0956 1.0949 1.0944 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 A56 4 4 4 4 4 7 7 9 1 1 1 2 2 3 1 1 1 6 6 10 5 5 5 8 8 15 3 3 3 11 11 17 2 2 2 6 6 19 3 3 3 21 21 22 5 5 5 24 24 25 7 7 7 27 27 28 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 8 7 9 12 9 12 12 2 3 13 3 13 13 6 10 14 10 14 14 8 15 16 15 16 16 11 17 18 17 18 18 6 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 111.0568 110.9202 110.2355 110.1472 108.4252 111.9688 108.7561 107.1876 112.4437 107.7833 109.7489 107.8104 109.3068 109.6935 109.4043 108.1426 108.6189 111.4894 110.2783 108.8371 109.9618 111.164 108.874 110.6488 107.992 108.1089 113.9724 110.5385 108.8814 108.3026 108.2059 106.6638 109.9234 108.0558 109.3234 110.3254 111.3256 107.8035 111.7214 110.8635 111.7973 107.6602 108.0453 106.5121 110.3227 111.3252 111.0425 108.6261 106.6082 108.7676 109.9998 111.0381 111.5926 108.0155 107.4543 108.6043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 5 5 5 4 4 4 8 8 8 4 4 4 7 7 7 9 9 9 12 12 12 4 4 4 9 9 9 12 12 12 4 4 4 7 7 7 12 12 12 1 1 1 10 10 10 14 14 14 1 1 1 6 6 6 14 14 14 5 5 5 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 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 4 4 4 5 5 5 4 4 4 8 8 8 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 2 3 13 6 10 14 1 3 13 6 19 20 1 2 13 1 2 13 1 2 13 11 17 18 11 17 18 11 17 18 21 22 23 21 22 23 21 22 23 8 15 16 8 15 16 8 15 16 24 25 26 24 25 26 24 25 26 2 19 20 2 19 20 2 19 20 27 28 29 27 28 29 27 28 29 -60.7637 -179.4509 61.1319 56.6861 178.2957 -63.7394 60.5097 179.1809 -61.6366 -56.6057 -177.054 65.8745 -63.2453 175.1431 56.2071 60.8064 -60.8052 -179.7411 177.8067 56.1951 -62.7409 -177.2171 60.534 -56.3233 59.79 -62.459 -179.3162 -58.4711 179.28 62.4227 -67.789 172.1244 53.4388 55.2539 -64.8327 176.4817 174.4434 54.3568 -64.3289 -53.7905 -176.6742 64.3395 -173.3597 63.7566 -55.2297 65.6166 -57.2671 -176.2534 59.0123 179.6903 -58.9611 179.3262 -59.9958 61.3528 -58.8128 61.8652 -176.7861 53.9114 172.978 -67.3765 177.0978 -63.8357 55.8098 -64.7623 54.3043 173.9498 173.2987 53.7858 -67.5358 -63.2318 177.2553 55.9337 52.029 -67.4839 171.1946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 174 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= 5253 NPrTT= 25936 LenC2= 5045 LenP2D= 17321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.46D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00325 0.00407 0.00485 0.00501 0.00711 0.01326 0.02061 0.03415 0.03519 0.03586 0.03628 0.04155 0.04757 0.04878 0.05098 0.05211 0.05246 0.05511 0.05573 0.05593 0.05611 0.05627 0.05686 0.05759 0.06064 0.06218 0.07832 0.08170 0.08536 0.08954 0.09979 0.11573 0.12135 0.12370 0.14527 0.15320 0.15798 0.15913 0.16000 0.16000 0.16001 0.16009 0.16015 0.16051 0.16389 0.17232 0.17627 0.18848 0.20222 0.21341 0.23083 0.26893 0.28639 0.28914 0.29558 0.30113 0.30340 0.32387 0.33462 0.33833 0.33938 0.33989 0.34037 0.34066 0.34105 0.34157 0.34206 0.34235 0.34262 0.34279 0.34290 0.34295 0.34322 0.34381 0.34823 0.34870 0.36145 0.36514 0.39028 0.40458 RFO step: Lambda=-2.61375792D-08. 1 2 0.00038434 0.00000012 0.00000012 0.00000004 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 A52 A53 A54 A55 A56 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 D75 2.76682 2.80978 2.76959 2.79128 2.90124 2.93463 2.92092 2.09794 2.11754 2.92076 2.88688 2.10977 2.91356 2.09373 2.08923 2.91697 2.09121 2.09840 2.08180 2.10532 2.08661 2.08663 2.08466 2.08545 2.08861 2.08673 2.08936 2.09187 2.08788 1.94412 1.92499 1.91678 1.94045 1.83978 1.97416 1.89140 1.89560 1.94646 1.90456 1.88490 1.89675 1.88429 1.94740 1.90294 1.85927 1.88315 1.99126 1.89900 1.92505 1.91491 1.92240 1.90182 1.92098 1.91193 1.89151 1.98416 1.89681 1.89982 1.92286 1.89872 1.85710 1.92988 1.84138 1.90592 1.95982 1.92272 1.90190 1.92743 1.93507 1.92533 1.89656 1.88788 1.89040 1.92785 1.92996 1.92355 1.89646 1.88853 1.89657 1.93556 1.93902 1.94950 1.88080 1.87566 1.88032 -1.06089 3.12667 1.00678 1.00221 -3.12451 -1.05754 1.04823 -3.13473 -1.01981 -1.00221 -3.12517 1.11614 -1.16056 2.99664 0.92092 1.03774 -1.08824 3.11923 3.08858 0.96260 -1.11312 -2.97890 1.15617 -0.85961 1.12528 -1.02283 -3.03861 -0.97757 -3.12569 1.14172 -1.15622 3.02382 0.92978 1.00989 -1.09325 3.09590 3.11035 1.00721 -1.08683 -0.95067 -3.06792 1.14252 -3.02654 1.13940 -0.93335 1.09907 -1.01817 -3.09093 1.02087 3.12083 -1.06507 3.12135 -1.06188 1.03541 -1.01839 1.08157 -3.10433 0.96484 3.01636 -1.14354 3.08294 -1.14873 0.97456 -1.12217 0.92935 3.05263 3.07613 0.98481 -1.11526 -1.07327 3.11860 1.01853 0.95622 -1.13510 3.04802 -0.00004 0.00000 0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00002 0.00005 0.00001 0.00001 0.00002 0.00003 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00008 -0.00006 -0.00014 0.00005 0.00011 0.00014 0.00022 0.00017 0.00022 0.00020 0.00015 0.00020 0.00023 0.00018 0.00023 -0.00005 -0.00002 -0.00004 -0.00007 -0.00005 -0.00006 -0.00007 -0.00004 -0.00006 0.00009 0.00010 0.00010 0.00007 0.00008 0.00008 0.00006 0.00008 0.00008 0.00003 -0.00007 -0.00005 0.00006 -0.00004 -0.00002 0.00009 -0.00001 0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00004 -0.00011 0.00009 0.00006 0.00000 0.00005 0.00002 -0.00004 0.00007 0.00009 0.00006 0.00005 0.00006 0.00004 0.00004 0.00006 0.00003 -0.00010 0.00008 0.00006 -0.00006 0.00004 0.00002 0.00000 0.00004 0.00008 0.00000 0.00004 0.00003 0.00005 0.00000 -0.00001 0.00006 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00004 -0.00001 0.00001 -0.00001 -0.00013 0.00001 0.00000 0.00012 -0.00002 -0.00001 0.00009 -0.00006 0.00003 -0.00002 0.00002 0.00004 -0.00006 0.00007 -0.00009 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00004 -0.00004 -0.00006 0.00006 0.00004 0.00004 -0.00005 0.00006 0.00002 -0.00001 0.00003 -0.00011 0.00002 -0.00005 -0.00003 0.00001 -0.00001 0.00000 0.00007 0.00000 -0.00003 -0.00004 -0.00001 0.00007 0.00001 0.00005 -0.00003 0.00003 0.00000 -0.00001 -0.00004 -0.00002 0.00008 0.00007 -0.00004 0.00007 0.00009 0.00004 -0.00004 -0.00008 0.00001 -0.00007 -0.00010 0.00013 0.00021 0.00022 0.00014 0.00022 0.00023 0.00020 0.00027 0.00029 0.00020 0.00021 0.00027 0.00021 0.00022 0.00027 0.00005 0.00006 0.00011 0.00053 0.00059 0.00050 0.00053 0.00059 0.00051 0.00062 0.00068 0.00060 0.00015 0.00018 0.00014 0.00005 0.00007 0.00004 0.00004 0.00006 0.00003 -0.00017 -0.00020 -0.00024 -0.00008 -0.00011 -0.00015 -0.00013 -0.00016 -0.00020 -0.00008 0.00000 -0.00003 -0.00011 -0.00003 -0.00006 -0.00006 0.00002 -0.00001 0.00049 0.00049 0.00054 0.00043 0.00042 0.00047 0.00042 0.00041 0.00046 -0.00017 0.00002 0.00002 -0.00015 0.00008 -0.00001 -0.00002 0.00004 0.00015 0.00001 0.00004 0.00007 0.00010 0.00000 0.00005 0.00006 0.00001 0.00004 0.00003 0.00007 0.00002 0.00002 0.00001 0.00002 0.00003 0.00001 0.00003 0.00002 0.00004 0.00010 0.00004 -0.00003 0.00003 -0.00014 -0.00001 0.00001 0.00012 0.00002 -0.00002 0.00012 -0.00005 0.00001 -0.00008 0.00001 0.00004 -0.00004 0.00002 -0.00003 -0.00001 0.00001 0.00004 -0.00005 0.00003 -0.00005 0.00002 -0.00004 -0.00007 0.00008 0.00003 0.00003 -0.00004 0.00004 0.00004 0.00005 -0.00003 -0.00006 -0.00003 -0.00007 -0.00004 0.00000 0.00000 0.00003 0.00009 0.00002 -0.00009 -0.00001 0.00000 0.00005 0.00004 -0.00001 -0.00002 0.00004 0.00000 0.00001 -0.00003 0.00008 0.00014 0.00019 -0.00011 -0.00005 -0.00006 -0.00004 -0.00009 -0.00021 0.00006 0.00005 0.00004 0.00035 0.00037 0.00044 0.00035 0.00037 0.00043 0.00043 0.00045 0.00052 0.00016 0.00019 0.00023 0.00014 0.00017 0.00021 -0.00002 0.00002 0.00005 0.00061 0.00069 0.00060 0.00060 0.00067 0.00059 0.00069 0.00076 0.00068 0.00018 0.00010 0.00009 0.00011 0.00003 0.00002 0.00012 0.00005 0.00004 -0.00015 -0.00019 -0.00021 -0.00009 -0.00014 -0.00016 -0.00012 -0.00017 -0.00018 -0.00010 -0.00005 -0.00014 -0.00002 0.00004 -0.00006 -0.00001 0.00004 -0.00005 0.00056 0.00057 0.00060 0.00047 0.00048 0.00051 0.00046 0.00047 0.00050 2.76665 2.80979 2.76960 2.79113 2.90133 2.93462 2.92090 2.09799 2.11769 2.92077 2.88692 2.10984 2.91366 2.09373 2.08928 2.91703 2.09122 2.09844 2.08184 2.10540 2.08664 2.08665 2.08467 2.08547 2.08865 2.08674 2.08939 2.09189 2.08792 1.94422 1.92503 1.91675 1.94048 1.83964 1.97415 1.89140 1.89573 1.94648 1.90453 1.88502 1.89670 1.88431 1.94732 1.90295 1.85931 1.88311 1.99129 1.89898 1.92505 1.91492 1.92244 1.90177 1.92102 1.91188 1.89153 1.98413 1.89675 1.89990 1.92289 1.89875 1.85706 1.92991 1.84142 1.90597 1.95979 1.92266 1.90187 1.92736 1.93503 1.92532 1.89656 1.88791 1.89049 1.92787 1.92987 1.92354 1.89646 1.88858 1.89661 1.93555 1.93901 1.94954 1.88080 1.87567 1.88029 -1.06080 3.12681 1.00697 1.00210 -3.12457 -1.05760 1.04818 -3.13483 -1.02002 -1.00215 -3.12513 1.11618 -1.16021 2.99701 0.92136 1.03809 -1.08787 3.11966 3.08901 0.96305 -1.11260 -2.97874 1.15636 -0.85938 1.12542 -1.02266 -3.03840 -0.97759 -3.12567 1.14177 -1.15561 3.02451 0.93038 1.01049 -1.09258 3.09648 3.11104 1.00797 -1.08616 -0.95049 -3.06781 1.14261 -3.02643 1.13943 -0.93333 1.09919 -1.01813 -3.09089 1.02073 3.12064 -1.06528 3.12126 -1.06202 1.03526 -1.01851 1.08140 -3.10451 0.96474 3.01632 -1.14368 3.08292 -1.14869 0.97449 -1.12218 0.92939 3.05258 3.07669 0.98538 -1.11467 -1.07279 3.11909 1.01904 0.95668 -1.13462 3.04851 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.001508 0.000384 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.992710e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 4 5 4 8 4 7 9 12 13 6 10 14 8 15 16 11 17 18 19 20 21 22 23 24 25 26 27 28 29 1.4641 1.4869 1.4656 1.4771 1.5353 1.5529 1.5457 1.1102 1.1206 1.5456 1.5277 1.1164 1.5418 1.108 1.1056 1.5436 1.1066 1.1104 1.1016 1.1141 1.1042 1.1042 1.1032 1.1036 1.1052 1.1042 1.1056 1.107 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 A56 4 4 4 4 4 7 7 9 1 1 1 2 2 3 1 1 1 6 6 10 5 5 5 8 8 15 3 3 3 11 11 17 2 2 2 6 6 19 3 3 3 21 21 22 5 5 5 24 24 25 7 7 7 27 27 28 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 8 7 9 12 9 12 12 2 3 13 3 13 13 6 10 14 10 14 14 8 15 16 15 16 16 11 17 18 17 18 18 6 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 111.3901 110.2936 109.8233 111.1794 105.4116 113.1108 108.369 108.61 111.524 109.1231 107.9968 108.6759 107.962 111.5778 109.0303 106.5281 107.8963 114.091 108.8049 110.2975 109.716 110.1456 108.9663 110.0642 109.5457 108.3757 113.6842 108.6794 108.8519 110.1716 108.7884 106.4039 110.5738 105.5035 109.2012 112.2892 110.164 108.971 110.4337 110.8712 110.313 108.6647 108.1677 108.3119 110.4574 110.5785 110.2113 108.6593 108.2049 108.6653 110.8995 111.0977 111.6982 107.7617 107.4673 107.7343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D74 5 5 5 4 4 4 8 8 8 4 4 4 7 7 7 9 9 9 12 12 12 4 4 4 9 9 9 12 12 12 4 4 4 7 7 7 12 12 12 1 1 1 10 10 10 14 14 14 1 1 1 6 6 6 14 14 14 5 5 5 15 15 15 16 16 16 3 3 3 17 17 17 18 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 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 4 4 4 5 5 5 4 4 4 8 8 8 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 2 3 13 6 10 14 1 3 13 6 19 20 1 2 13 1 2 13 1 2 13 11 17 18 11 17 18 11 17 18 21 22 23 21 22 23 21 22 23 8 15 16 8 15 16 8 15 16 24 25 26 24 25 26 24 25 26 2 19 20 2 19 20 2 19 20 27 28 29 27 28 29 27 28 -60.7843 179.1447 57.6845 57.4227 -179.0214 -60.5923 60.059 -179.6069 -58.4305 -57.4222 -179.0592 63.9504 -66.4954 171.6947 52.765 59.4584 -62.3515 178.7187 176.9627 55.1528 -63.7769 -170.6783 66.2436 -49.252 64.4741 -58.6041 -174.0997 -56.0104 -179.0886 65.4158 -66.2466 173.2522 53.2725 57.8626 -62.6386 177.3817 178.2098 57.7086 -62.271 -54.4696 -175.7787 65.4613 -173.4081 65.2828 -53.4772 62.972 -58.337 -177.097 58.4918 178.8104 -61.0238 178.8404 -60.841 59.3249 -58.3493 61.9692 -177.8649 55.2812 172.8247 -65.5201 176.6392 -65.8172 55.8379 -64.2956 53.2479 174.903 176.249 56.4254 -63.8999 -61.4936 178.6828 58.3575 54.7874 -65.0362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:11,9,10,7,6,8,3,5,4,2,1/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s5;s3;s2s6;s3;s5;s7;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.377369 0.000000 2.383382 2.383641 0.000000 1.430183 1.429993 1.519184 0.000000 1.431025 2.829776 3.679637 2.358799 0.000000 2.417340 2.416627 4.169897 2.786817 1.529995 0.000000 2.893490 3.751713 1.542479 2.511606 4.205051 5.121823 0.000000 2.822685 1.427125 3.674938 2.353498 2.500809 1.523639 4.862844 0.000000 2.860934 2.861340 1.533237 2.502657 4.172067 4.454559 2.549420 4.166412 0.000000 2.391174 4.204766 4.768499 3.684804 1.521238 2.521963 5.048908 3.857492 4.984665 0.000000 4.309802 4.948986 2.569782 3.891381 5.676750 6.533494 1.522085 6.197239 3.073010 6.424436 0.000000 3.328737 2.582198 1.098254 2.137467 4.483381 4.759033 2.162130 3.927286 2.133579 5.712058 2.797044 0.000000 2.077073 2.071400 2.154012 1.098624 2.623187 3.177425 2.714738 2.615673 3.458888 4.022106 4.134862 2.484025 0.000000 2.062671 3.245063 4.005836 2.627277 1.097311 2.169957 4.333329 2.792922 4.824077 2.143875 5.852552 4.693410 2.411236 0.000000 3.373403 3.367069 5.214592 3.774055 2.179334 1.094957 6.101513 2.167264 5.549448 2.816253 7.550224 5.761942 3.970827 2.506270 0.000000 2.694110 2.685746 4.338471 3.200712 2.152214 1.097578 5.386237 2.135240 4.232453 2.714853 6.682537 4.981347 3.871037 3.066485 1.775023 0.000000 2.568422 4.097633 2.183776 2.768028 3.842511 4.970687 1.096674 5.045114 2.824919 4.388450 2.137249 3.077656 3.064632 4.046769 5.913500 5.178634 0.000000 3.238395 3.998271 2.162905 2.709095 4.325981 5.301163 1.097110 4.947143 3.486779 5.275784 2.136318 2.494985 2.448326 4.173109 6.179663 5.768901 1.759652 0.000000 3.794078 2.049965 4.432675 3.290413 3.454906 2.162722 5.757624 1.094333 4.710021 4.664764 6.997798 4.541939 3.615749 3.812699 2.533614 2.433675 5.996878 5.899436 0.000000 3.269638 2.067255 4.023926 2.648911 2.820831 2.176650 5.035504 1.096161 4.836504 4.250028 6.411261 4.151583 2.433426 2.669554 2.499072 3.060373 5.289588 4.876675 1.769937 0.000000 2.615294 3.364603 2.189317 2.834202 3.905530 4.371016 2.783998 4.462645 1.095172 4.401080 3.375910 3.063078 3.826141 4.677083 5.439356 4.034332 2.616994 3.787416 5.072328 5.196795 0.000000 3.890499 3.804360 2.178215 3.457649 5.241692 5.541966 2.845833 5.169159 1.094673 6.007586 2.786542 2.438891 4.300419 5.850582 6.636376 5.291509 3.251048 3.832142 5.646816 5.798522 1.767797 0.000000 3.179850 2.496217 2.190009 2.721538 4.260806 4.155226 3.509544 3.744634 1.094840 5.141290 4.094658 2.517390 3.742128 5.000999 5.221584 3.792870 3.811490 4.329466 4.059574 4.554895 1.772266 1.754494 0.000000 2.641139 4.810612 4.882494 3.989334 2.161329 3.473945 4.818995 4.654038 5.192631 1.095337 6.130060 5.883150 4.217193 2.473489 3.814094 3.723144 4.005009 4.996185 5.560380 4.932127 4.529489 6.130967 5.561932 0.000000 3.354462 4.869415 5.732537 4.516391 2.173037 2.786216 6.052241 4.221153 5.994241 1.094199 7.464317 6.615274 4.725269 2.507541 2.637133 3.063685 5.422188 6.181084 4.919356 4.504358 5.450496 7.040077 6.056334 1.778377 0.000000 2.651711 4.356634 4.875208 3.983537 2.170584 2.793336 5.265740 4.153691 4.745377 1.095620 6.517419 5.858493 4.568695 3.064771 3.205934 2.532545 4.570561 5.698453 4.819068 4.777681 4.023765 5.729389 4.822718 1.756750 1.780182 0.000000 4.944041 5.845751 3.506037 4.663476 6.238743 7.256733 2.157659 7.008110 4.095983 6.870930 1.094894 3.761039 4.745730 6.298794 8.225347 7.473888 2.489895 2.416581 7.877141 7.129469 4.249000 3.832936 5.145156 6.416045 7.888568 7.039219 0.000000 4.905160 5.049093 2.790849 4.185989 6.244828 6.932384 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43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13231 0.85937 0.93989 0.91707 1.03408 1.13591 1.27760 0.23022 0.30662 0.41378 1.13230 0.85939 0.94164 0.89818 1.01351 1.13791 1.29805 0.19439 0.31563 0.42384 1.17429 0.81403 0.72648 0.57713 0.85854 0.90335 0.87772 0.03172 0.08778 0.02431 1.17448 0.81394 0.76150 0.50896 0.89396 0.69956 0.92325 0.01360 0.02953 0.19217 1.17438 0.81407 0.74583 0.49790 0.73235 0.90926 0.93272 -0.00179 0.03990 0.12144 1.17422 0.81421 0.72864 0.58217 0.90419 0.87059 0.92219 0.18626 0.04814 0.18196 1.17426 0.81424 0.72520 0.60180 0.86938 0.89647 0.90892 0.06036 0.16513 0.17554 1.17432 0.81413 0.74453 0.59143 0.73779 0.94314 0.94211 0.06313 0.16921 0.17337 1.17420 0.81431 0.72381 0.69798 0.92900 0.93761 0.86196 0.22914 0.26395 0.14192 1.17420 0.81426 0.72773 0.68426 0.92142 0.89092 0.92101 0.20781 0.17055 0.21922 1.17421 0.81434 0.72597 0.67578 0.87817 0.92168 0.92499 0.13911 0.22659 0.23571 0.51839 0.27214 0.52500 0.27095 0.52385 0.28486 0.51526 0.27861 0.51295 0.26052 0.51612 0.24758 0.52067 0.29255 0.52101 0.24413 0.52115 0.29277 0.51303 0.25723 0.51748 0.26646 0.51245 0.24180 0.51286 0.25408 0.51339 0.27977 0.51190 0.25890 0.51566 0.26932 0.51603 0.27576 0.51660 0.25582 -1.9612 0.3894 -1.4046 2.4436 -62.5928 -71.5002 -68.2390 0.3995 0.4387 0.5443 4.8512 -4.0562 -0.7950 0.3995 0.4387 0.5443 -31.2885 -2.6261 -4.4000 -8.0995 -6.7205 -2.6347 -5.0689 -2.7998 -1.5189 0.2031 -2017.0481 -647.5036 -281.4982 4.1391 2.8005 14.7889 -2.7083 -5.2437 3.1895 -424.0404 -383.0446 -154.4697 -1.4593 -2.9602 3.1310 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 0 140.0951 AuxInfo=1/0/N:11,9,10,7,6,8,3,5,4,2,1/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s5;s3;s2s6;s3;s5;s7;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.422038 0.000000 2.444085 2.438458 0.000000 1.464138 1.465602 1.535273 0.000000 1.486869 2.899235 3.785996 2.437711 0.000000 2.469481 2.481831 4.278946 2.867606 1.545599 0.000000 2.982520 3.805690 1.552940 2.527002 4.323930 5.236558 0.000000 2.866443 1.477083 3.763383 2.414832 2.524647 1.541792 4.936795 0.000000 2.930321 2.952435 1.545684 2.541833 4.309439 4.611519 2.585554 4.307128 0.000000 2.415976 4.284509 4.855018 3.745044 1.527669 2.578807 5.151969 3.912214 5.110509 0.000000 4.449579 5.010687 2.592320 3.920362 5.842508 6.689844 1.543595 6.284370 3.164491 6.603702 0.000000 3.369261 2.581330 1.110185 2.120256 4.551580 4.819681 2.175028 3.960270 2.171838 5.774374 2.794255 0.000000 2.100747 2.101558 2.208635 1.120553 2.647615 3.204199 2.738346 2.628267 3.527766 4.031007 4.149451 2.504812 0.000000 2.115998 3.279136 4.076787 2.674535 1.116443 2.178942 4.408870 2.777234 4.929744 2.182548 5.951247 4.715969 2.392260 0.000000 3.433900 3.439062 5.326587 3.858469 2.189978 1.107955 6.211814 2.185586 5.719075 2.884465 7.698307 5.820651 3.989583 2.505089 0.000000 2.749379 2.767040 4.473212 3.293838 2.172994 1.105571 5.537944 2.177145 4.423111 2.774133 6.900249 5.076485 3.918965 3.089755 1.795036 0.000000 2.672797 4.170402 2.176467 2.803618 3.999158 5.118369 1.106618 5.150758 2.808513 4.523339 2.187547 3.084303 3.120204 4.185218 6.067556 5.346730 0.000000 3.244003 3.997351 2.181529 2.669350 4.335118 5.311710 1.110425 4.933786 3.527033 5.262654 2.172517 2.531403 2.401405 4.134506 6.174418 5.818928 1.775303 0.000000 3.844558 2.065258 4.502909 3.336525 3.500659 2.208882 5.819170 1.101643 4.845977 4.759525 7.068301 4.547183 3.619623 3.817086 2.593710 2.506030 6.094893 5.877761 0.000000 3.295366 2.122592 4.090807 2.693936 2.817566 2.191466 5.063285 1.114089 4.956134 4.270197 6.431644 4.166382 2.417163 2.607245 2.504357 3.101614 5.358235 4.812663 1.803550 0.000000 2.649361 3.435177 2.190910 2.847141 4.016774 4.507369 2.827307 4.578841 1.104188 4.506489 3.524565 3.094710 3.860499 4.763835 5.592248 4.208550 2.598737 3.807550 5.198242 5.285956 0.000000 3.967185 3.906210 2.196474 3.502320 5.385054 5.709479 2.871488 5.322019 1.104196 6.138982 2.867005 2.504226 4.376492 5.958330 6.816663 5.498823 3.207775 3.891226 5.797624 5.927700 1.794120 0.000000 3.221787 2.563556 2.188596 2.741391 4.375948 4.297035 3.536241 3.876866 1.103154 5.258198 4.169500 2.525099 3.792937 5.086301 5.383141 3.970346 3.802861 4.350627 4.192690 4.675776 1.787674 1.789309 0.000000 2.649351 4.869271 4.934618 4.019640 2.174885 3.528527 4.890511 4.694974 5.278907 1.103573 6.282266 5.918041 4.200771 2.514432 3.880861 3.786712 4.113559 4.954594 5.637985 4.930541 4.597512 6.219193 5.641411 0.000000 3.394603 4.966774 5.832493 4.593578 2.177681 2.850659 6.156574 4.287751 6.140524 1.105246 7.637964 6.685945 4.740767 2.540590 2.714932 3.126662 5.563161 6.161584 5.035284 4.535014 5.575430 7.191382 6.200463 1.794413 0.000000 2.667114 4.429711 4.970926 4.041343 2.172269 2.832794 5.396277 4.203498 4.883035 1.104250 6.748586 5.935759 4.585857 3.100427 3.261705 2.575982 4.718860 5.718409 4.910019 4.801489 4.149296 5.880427 4.945994 1.788484 1.795030 0.000000 5.090127 5.925902 3.547369 4.711535 6.410570 7.419947 2.196078 7.107316 4.177720 7.047551 1.105639 3.793025 4.782821 6.412092 8.379151 7.692539 2.549968 2.487931 7.960977 7.161591 4.375210 3.894063 5.219225 6.567367 8.057519 7.265752 0.000000 5.026776 5.088600 2.836949 4.196539 6.373139 7.052560 2.199594 6.410163 3.518705 7.312138 1.106972 2.584279 4.331057 6.416988 8.052531 7.307402 3.112875 2.558112 7.100064 6.488956 4.151014 3.114385 4.356948 7.088801 8.313499 7.490818 1.787332 0.000000 4.716891 5.304638 2.902926 4.339476 6.184524 6.965429 2.205556 6.648378 2.893470 6.820398 1.104859 3.208810 4.806789 6.474185 8.024148 7.002525 2.541665 3.105276 7.361732 6.962836 3.149214 2.313836 3.913803 6.530807 7.900808 6.787769 1.782272 1.786390 0.000000 1.7943518 0.6465524 0.5470949 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= 145 145 145 145 145 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25936 LenC2= 5033 LenP2D= 17189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.56D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -503.231755025178 -503.318786217737 -0.087031192559 -503.515000352700 -0.196214134963 -503.518239478102 -0.003239125402 -503.521532414616 -0.003292936514 -503.521581982591 -0.000049567975 -503.521590883976 -0.000008901384 -503.521591891748 -0.000001007773 -503.521580424084 0.000011467664 -503.521580608202 -0.000000184118 -503.521580606506 0.000000001696 -503.521580611990 -0.000000005484 -503.521580612091 -0.000000000101 -503.521580612133 -0.000000000043 -503.521580612122 0.000000000012 -503.521580612 15 5.016899025997e+02 -2.569066526346e+03 8.665264150404e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.71608453e-01 1.53208718e-01 -5.52617466e-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 8 8 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 0.014712531 0.011109978 0.010744165 0.013746739 -0.016732416 0.011150235 0.006031802 0.006195880 0.009108154 0.023169997 -0.003960396 0.000581712 -0.025409160 0.009554737 0.005241548 -0.003257601 -0.002101749 -0.000018850 -0.001887154 -0.000809494 -0.000905610 -0.020169496 -0.004709514 -0.001583236 0.003254637 -0.001706563 0.006386298 0.005103203 0.004717981 0.000540282 0.003479570 0.000533696 0.000020284 -0.000167714 -0.005447960 -0.005777749 -0.005357128 0.001619076 -0.014114616 -0.002172054 -0.001440675 -0.012620865 -0.006925721 0.001057742 -0.002882060 -0.000372055 0.001533133 0.005707034 -0.006302172 0.003342930 0.002117063 -0.002276012 0.000421836 -0.008750131 0.000654153 -0.006155876 0.002184826 -0.002639954 0.001092030 -0.012106423 -0.002813676 0.005332736 0.001007865 0.007027151 -0.000556784 0.001090991 -0.004967494 -0.003674999 -0.000232767 0.002521708 0.005316081 -0.002969727 -0.006192491 0.000257005 -0.002049046 -0.000218403 -0.002630598 0.005838702 0.004795599 0.004686584 -0.002977314 0.004664465 -0.006624633 -0.001232136 0.001966729 -0.000219765 0.006501370 0.025409160 0.007110366 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -503.530575238446 -503.530580699656 -0.000005461211 -503.530580684944 0.000000014712 -503.530580710793 -0.000000025849 -503.530580711412 -0.000000000619 -503.530580711521 -0.000000000109 -503.530580711538 -0.000000000017 -503.530580711532 0.000000000006 -503.530580712 8 5.009393075794e+02 -2.543576868293e+03 8.543271958273e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.759953 -18.757986 -9.982370 -9.952971 -9.944932 -9.900168 -9.893987 -9.886610 -9.881953 -9.874241 -9.862450 -0.961968 -0.899691 -0.739771 -0.705300 -0.657221 -0.643337 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6PY 6PZ 3 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13242 0.85930 0.94464 0.93275 1.01098 1.13274 1.26077 0.25064 0.32841 0.42041 1.13242 0.85930 0.94731 0.91527 0.99587 1.12056 1.28916 0.22308 0.32460 0.43358 1.17433 0.81405 0.72468 0.59293 0.84772 0.89852 0.87375 0.02516 0.09142 0.02461 1.17461 0.81392 0.76143 0.53948 0.87404 0.68537 0.90669 0.01219 0.03745 0.18208 1.17448 0.81406 0.74521 0.52583 0.71418 0.89933 0.91610 0.01119 0.03697 0.11906 1.17427 0.81424 0.72784 0.59504 0.89237 0.86021 0.92053 0.16641 0.04972 0.19165 1.17431 0.81426 0.72411 0.61723 0.85833 0.88962 0.90417 0.05757 0.16152 0.17217 1.17442 0.81413 0.74400 0.61402 0.72113 0.93528 0.92329 0.06798 0.17557 0.16484 1.17423 0.81433 0.72345 0.70349 0.92384 0.93360 0.85379 0.22260 0.25407 0.14130 1.17423 0.81429 0.72646 0.69512 0.91603 0.88457 0.91811 0.20404 0.16812 0.21724 1.17426 0.81436 0.72443 0.68786 0.86791 0.91460 0.91900 0.14045 0.22691 0.23918 0.51312 0.28615 0.51601 0.29562 0.51570 0.30272 0.50977 0.29263 0.50958 0.26432 0.51208 0.26138 0.51493 0.30255 0.51678 0.25146 0.51318 0.30586 0.50898 0.26485 0.51290 0.27908 0.50899 0.25008 0.50876 0.25817 0.50885 0.28889 0.50821 0.26428 0.51115 0.27456 0.51085 0.28246 0.51217 0.26579 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 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 -0.273059 -0.241151 -0.067157 0.012727 0.043589 -0.392281 -0.373279 -0.334670 -0.744698 -0.718206 -0.708969 0.200728 0.188369 0.181578 0.197606 0.226099 0.226547 0.182513 0.231761 0.180964 0.226170 0.208020 0.240939 0.233075 0.202255 0.227512 0.214289 0.206690 0.222040 0.00000 -7.80579752e-01 1.70802705e-01 -5.96402940e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9840 0.4341 -1.5159 2.5343 -61.7367 -71.7314 -68.4714 0.3574 0.8103 0.5308 5.5765 -4.4183 -1.1582 0.3574 0.8103 0.5308 -30.8845 -2.8362 -7.2719 -9.0090 -6.4658 -3.3991 -5.3458 -2.8991 -2.8126 -0.1383 -2104.1564 -653.2071 -295.9559 10.7070 5.3310 20.8383 -2.3215 -7.0945 3.2569 -441.2476 -400.2324 -158.6716 -0.9317 -3.2172 4.3090 0 -503.5305807 2.576E-9 1.903E-5 4.1459887,-3.2848706,-0.861118,0.2657219,0.6024716,0.3946226 C01 [X(C9H18O2)] -0.7805798 0.1708027 -0.5964029 @ 0.000017612 -0.000037306 -0.000026144 -0.000048751 -0.000012891 -0.000001428 0.000030059 0.000016488 0.000055380 -0.000035523 0.000045711 0.000039670 0.000007274 0.000004822 0.000029975 -0.000029352 0.000012342 -0.000002860 -0.000009488 -0.000010708 -0.000015190 0.000073041 -0.000021413 0.000041888 0.000005013 -0.000005459 0.000007386 0.000013597 0.000022719 0.000012559 0.000004857 -0.000001230 0.000000428 -0.000008978 -0.000014923 -0.000016395 0.000004484 -0.000009170 -0.000044599 -0.000003234 -0.000009104 -0.000027817 0.000000249 0.000000204 -0.000001701 0.000003120 0.000005616 0.000015259 -0.000008221 0.000001207 -0.000004998 -0.000004389 -0.000001908 -0.000012891 -0.000003419 -0.000006976 0.000014029 -0.000008658 0.000000601 -0.000016337 -0.000003996 0.000015635 -0.000003849 0.000009372 0.000015167 -0.000002704 -0.000005692 0.000005613 0.000000879 0.000000701 0.000002222 -0.000015470 -0.000009143 -0.000003051 -0.000017190 -0.000000426 -0.000000562 -0.000006603 0.000003269 0.000001846 -0.000009331 0.000001110 -0.000011024 -0.000002484 0.000005511 -0.000004466 0.000010539 140.0951 AuxInfo=1/0/N:11,9,10,7,6,8,3,5,4,2,1/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s5;s3;s2s6;s3;s5;s7;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000106251 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,9,10,7,6,8,3,5,4,2,1/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s5;s3;s2s6;s3;s5;s7;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16307.inp" -scrdir="/scratch/" chk=000106251-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000106251 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 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 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 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 (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| 0.000095 0.000022 0.003949 0.001039 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.139997e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 684.7797996017 146 336 146 44 44 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 0 140.0951 AuxInfo=1/0/N:11,9,10,7,6,8,3,5,4,2,1/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s5;s3;s2s6;s3;s5;s7;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.422038 0.000000 2.444084 2.438458 0.000000 1.464138 1.465601 1.535272 0.000000 1.486869 2.899235 3.785995 2.437711 0.000000 2.469480 2.481831 4.278945 2.867606 1.545598 0.000000 2.982520 3.805690 1.552939 2.527002 4.323930 5.236558 0.000000 2.866444 1.477083 3.763383 2.414832 2.524647 1.541792 4.936795 0.000000 2.930321 2.952435 1.545684 2.541833 4.309439 4.611518 2.585554 4.307129 0.000000 2.415976 4.284509 4.855018 3.745044 1.527669 2.578806 5.151969 3.912214 5.110508 0.000000 4.449578 5.010687 2.592320 3.920362 5.842508 6.689844 1.543595 6.284370 3.164491 6.603702 0.000000 3.369261 2.581330 1.110185 2.120256 4.551580 4.819681 2.175028 3.960270 2.171839 5.774373 2.794255 0.000000 2.100747 2.101558 2.208635 1.120553 2.647615 3.204198 2.738347 2.628267 3.527766 4.031007 4.149451 2.504812 0.000000 2.115998 3.279136 4.076787 2.674535 1.116443 2.178941 4.408871 2.777235 4.929744 2.182547 5.951246 4.715969 2.392260 0.000000 3.433900 3.439062 5.326586 3.858468 2.189977 1.107955 6.211813 2.185586 5.719074 2.884465 7.698306 5.820651 3.989582 2.505089 0.000000 2.749379 2.767040 4.473212 3.293838 2.172994 1.105571 5.537944 2.177145 4.423111 2.774134 6.900249 5.076485 3.918965 3.089755 1.795035 0.000000 2.672797 4.170402 2.176467 2.803618 3.999158 5.118368 1.106618 5.150759 2.808513 4.523338 2.187546 3.084303 3.120205 4.185218 6.067556 5.346730 0.000000 3.244002 3.997350 2.181528 2.669350 4.335118 5.311708 1.110425 4.933786 3.527033 5.262653 2.172517 2.531402 2.401405 4.134506 6.174417 5.818928 1.775303 0.000000 3.844558 2.065258 4.502908 3.336524 3.500658 2.208882 5.819170 1.101642 4.845977 4.759525 7.068301 4.547183 3.619623 3.817086 2.593710 2.506029 6.094893 5.877760 0.000000 3.295366 2.122592 4.090806 2.693935 2.817565 2.191465 5.063285 1.114089 4.956134 4.270196 6.431644 4.166382 2.417162 2.607245 2.504357 3.101613 5.358235 4.812662 1.803550 0.000000 2.649361 3.435177 2.190910 2.847141 4.016773 4.507369 2.827307 4.578841 1.104188 4.506489 3.524564 3.094710 3.860500 4.763835 5.592247 4.208551 2.598737 3.807549 5.198242 5.285955 0.000000 3.967185 3.906210 2.196475 3.502320 5.385054 5.709478 2.871488 5.322020 1.104196 6.138981 2.867005 2.504226 4.376493 5.958330 6.816662 5.498823 3.207775 3.891226 5.797623 5.927699 1.794121 0.000000 3.221788 2.563556 2.188597 2.741392 4.375948 4.297035 3.536241 3.876866 1.103154 5.258198 4.169501 2.525100 3.792938 5.086301 5.383141 3.970346 3.802861 4.350627 4.192690 4.675776 1.787675 1.789309 0.000000 2.649351 4.869271 4.934618 4.019640 2.174885 3.528527 4.890512 4.694974 5.278907 1.103573 6.282267 5.918042 4.200772 2.514432 3.880860 3.786713 4.113560 4.954594 5.637985 4.930541 4.597512 6.219194 5.641412 0.000000 3.394602 4.966774 5.832493 4.593577 2.177681 2.850659 6.156573 4.287751 6.140523 1.105246 7.637964 6.685945 4.740767 2.540590 2.714932 3.126662 5.563161 6.161583 5.035284 4.535014 5.575429 7.191381 6.200463 1.794413 0.000000 2.667115 4.429712 4.970926 4.041343 2.172269 2.832795 5.396277 4.203499 4.883034 1.104251 6.748586 5.935760 4.585857 3.100427 3.261705 2.575982 4.718860 5.718409 4.910019 4.801489 4.149296 5.880427 4.945995 1.788485 1.795030 0.000000 5.090127 5.925902 3.547369 4.711536 6.410570 7.419947 2.196078 7.107316 4.177720 7.047551 1.105640 3.793025 4.782822 6.412092 8.379150 7.692539 2.549968 2.487932 7.960977 7.161591 4.375210 3.894063 5.219226 6.567368 8.057519 7.265752 0.000000 5.026776 5.088600 2.836950 4.196539 6.373139 7.052560 2.199594 6.410164 3.518706 7.312138 1.106972 2.584279 4.331058 6.416988 8.052531 7.307403 3.112875 2.558112 7.100064 6.488956 4.151014 3.114385 4.356948 7.088802 8.313499 7.490818 1.787332 0.000000 4.716890 5.304638 2.902926 4.339476 6.184524 6.965428 2.205555 6.648378 2.893470 6.820398 1.104859 3.208809 4.806789 6.474185 8.024147 7.002525 2.541664 3.105276 7.361732 6.962835 3.149214 2.313837 3.913803 6.530807 7.900808 6.787769 1.782271 1.786389 0.000000 C9H18O2 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 0 140.0951 AuxInfo=1/0/N:11,9,10,7,6,8,3,5,4,2,1/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s5;s3;s2s6;s3;s5;s7;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7943517 0.6465524 0.5470949 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25936 LenC2= 5033 LenP2D= 17189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.56D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -503.257342607609 -503.334341632040 -0.076999024430 -503.520687506155 -0.186345874115 -503.526410551921 -0.005723045766 -503.530560965648 -0.004150413727 -503.530639627217 -0.000078661569 -503.530651883763 -0.000012256546 -503.530653658956 -0.000001775193 -503.530581544439 0.000072114517 -503.530581746144 -0.000000201705 -503.530581735609 0.000000010535 -503.530581753805 -0.000000018196 -503.530581754164 -0.000000000359 -503.530581754199 -0.000000000035 -503.530581754202 -0.000000000003 -503.530581754 15 5.009393144728e+02 -2.543576916281e+03 8.543272204528e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 939524096 MDV= 881856995 LenX= 881856995 LenY= 881835238 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179159. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.99D-15 1.11D-09 XBig12= 8.99D+01 1.82D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.99D-15 1.11D-09 XBig12= 1.52D+01 5.73D-01. 87 vectors produced by pass 2 Test12= 4.99D-15 1.11D-09 XBig12= 1.69D-02 1.36D-02. 87 vectors produced by pass 3 Test12= 4.99D-15 1.11D-09 XBig12= 2.39D-06 1.39D-04. 35 vectors produced by pass 4 Test12= 4.99D-15 1.11D-09 XBig12= 1.04D-10 1.03D-06. 3 vectors produced by pass 5 Test12= 4.99D-15 1.11D-09 XBig12= 3.44D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 386 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.033 0.654 98.562 0.016 -0.043 89.139 164.974 -0.162 156.136 2.580 0.284 148.135 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1137.100S 2017-07-31T16:33:20.000+02:00 -18.75995 -18.75798 -9.98237 -9.95297 -9.94493 -9.90017 -9.89399 -9.88661 -9.88195 -9.87424 -9.86245 -0.96197 -0.89969 -0.73977 -0.70530 -0.65722 -0.64334 -0.59870 -0.57360 -0.54605 -0.51538 -0.49166 -0.44299 -0.42937 -0.42205 -0.40256 -0.39601 -0.39037 -0.36941 -0.35790 -0.34127 -0.33716 -0.32879 -0.32143 -0.31626 -0.30760 -0.30068 -0.29277 -0.27497 -0.27085 -0.26325 -0.25582 -0.21332 -0.20596 0.06303 0.06662 0.08482 0.09516 0.10156 0.11083 0.11985 0.12688 0.13273 0.13597 0.14421 0.15029 0.15452 0.15916 0.16574 0.16757 0.17487 0.18084 0.19153 0.19530 0.19987 0.20619 0.21091 0.21565 0.22774 0.22897 0.23067 0.24006 0.26051 0.27133 0.27436 0.28479 0.29288 0.29974 0.31229 0.32174 0.33240 0.33694 0.34524 0.35907 0.36796 0.37877 0.39803 0.40931 0.41628 0.43317 0.43725 0.45949 0.47625 0.48932 0.49759 0.52070 0.54399 0.55260 0.58835 0.61358 0.73794 0.81456 0.84879 0.85861 0.87160 0.89389 0.90971 0.91169 0.94794 0.96660 0.99446 1.00607 1.01255 1.04525 1.04925 1.06715 1.07387 1.07931 1.08977 1.09955 1.11113 1.13861 1.14086 1.16783 1.18400 1.21043 1.24127 1.24760 1.27183 1.29321 1.34875 1.42257 1.46475 1.75871 1.82491 22.43914 22.51804 22.55692 22.59143 22.62541 22.63805 22.65695 22.67468 22.69340 41.55266 41.57573 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 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 -0.273049 -0.241154 -0.067152 0.012697 0.043564 -0.392264 -0.373257 -0.334670 -0.744693 -0.718205 -0.708978 0.200728 0.188382 0.181583 0.197604 0.226097 0.226542 0.182512 0.231759 0.180963 0.226168 0.208020 0.240938 0.233076 0.202257 0.227511 0.214289 0.206692 0.222042 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.273049 -0.241154 0.133575 0.201079 0.225147 0.031437 0.035796 0.078052 -0.069568 -0.055361 -0.065956 0.00000 -7.84505223e-01 1.61742840e-01 -5.93775425e-01 1.21032788e+02 6.54034253e-01 9.85617678e+01 1.60680730e-02 -4.25556926e-02 8.91385089e+01 -11.3017 -10.0358 -0.0006 -0.0005 0.0005 14.5031 57.1722 67.8035 102.7017 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 57.1633 67.7143 102.6821 131.5005 163.3147 194.3469 204.7823 235.3464 247.9042 272.8445 296.8654 313.9316 346.3846 417.4155 435.0598 463.0825 496.3226 609.4496 633.2318 768.7763 804.0030 813.2250 854.1603 863.1421 894.0345 899.7010 949.2113 962.9989 969.7249 986.0146 1021.5387 1032.8165 1061.4855 1083.6379 1108.1477 1141.2701 1150.9853 1165.4328 1183.5611 1206.8669 1224.8883 1256.7327 1285.4835 1292.6079 1301.5010 1325.0229 1339.7538 1349.1884 1357.6065 1362.8048 1367.4942 1384.9577 1390.1124 1391.2672 1435.8785 1459.2373 1463.7119 1466.2767 1469.4994 1479.0814 1479.7469 1485.9247 1492.6376 2862.3026 2906.1869 2931.1686 2965.8820 2975.1902 2981.8531 2989.2113 2993.1417 2994.0154 3032.9927 3062.9208 3068.8776 3076.0641 3084.9181 3089.2607 3089.7942 3097.6022 3098.3512 2.7317 2.0223 3.0098 2.5811 3.5092 1.0365 1.0784 1.2766 2.4951 2.4799 2.8086 2.6139 2.8003 5.3253 2.3733 2.1813 3.8288 2.5080 3.6306 1.3131 2.4026 2.3391 2.2998 2.9518 3.5409 3.3463 1.7355 1.2886 1.2468 1.7926 2.0699 2.7491 2.6358 2.7277 1.7503 2.1814 1.9542 2.2140 1.8824 1.3638 1.2245 1.3061 1.1796 1.1795 1.2756 1.4641 1.2258 1.5536 1.4181 1.3679 1.4500 1.2585 1.2432 1.2734 1.0950 1.0473 1.0911 1.0652 1.0496 1.0496 1.0458 1.0682 1.0495 1.0823 1.0829 1.0696 1.0627 1.0374 1.0823 1.0412 1.0522 1.0383 1.0968 1.1007 1.0990 1.1000 1.0955 1.0994 1.0995 1.1001 1.0996 0.0053 0.0055 0.0187 0.0263 0.0551 0.0231 0.0266 0.0417 0.0903 0.1088 0.1458 0.1518 0.1980 0.5467 0.2647 0.2756 0.5557 0.5488 0.8577 0.4572 0.9150 0.9114 0.9886 1.2957 1.6675 1.5959 0.9213 0.7041 0.6908 1.0268 1.2727 1.7278 1.7498 1.8872 1.2664 1.6740 1.5253 1.7717 1.5536 1.1704 1.0824 1.2153 1.1485 1.1612 1.2731 1.5145 1.2964 1.6662 1.5400 1.4969 1.5976 1.4223 1.4154 1.4522 1.3301 1.3140 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