Gaussian 09 GINC-KIMIK2065 CBGUSER 000278351 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:9,8,5,13,14,3,11,12,4,7,10,6,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONCC3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s6;s4;s5;s2s7;s7;s10;s11;s12s13;s3;s3;s5;s5;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17069.inp" -scrdir="/scratch/" chk=000278351.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000278351 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 14 12 12 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 15.9949146 14.0030740 12.0000000 12.0000000 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 0 2 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 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 R31 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 6 29 10 30 31 4 5 15 16 6 8 9 17 18 7 10 11 19 20 21 22 23 24 12 13 25 14 26 14 27 28 1.3964 0.9938 1.4106 1.0094 1.0168 1.5051 1.5376 1.1089 1.1121 1.3506 1.4927 1.5257 1.1083 1.1077 1.4712 1.4205 1.4027 1.1 1.0989 1.0985 1.0964 1.0963 1.0954 1.4153 1.3946 1.0913 1.3906 1.0863 1.4011 1.086 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 10 30 4 4 4 5 5 15 3 3 6 3 3 3 9 9 17 1 1 4 6 6 10 4 4 4 19 19 20 5 5 5 22 22 23 2 2 7 7 7 13 10 10 14 11 11 14 12 12 13 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 29 30 31 31 5 15 16 15 16 16 6 8 8 9 17 18 17 18 18 4 7 7 10 11 11 19 20 21 20 21 21 22 23 24 23 24 24 7 12 12 13 25 25 14 26 26 14 27 27 13 28 28 111.2717 116.3302 115.8754 112.1974 111.3556 109.9545 110.498 109.9483 109.8201 105.0815 121.2637 116.4467 122.2885 111.8001 109.4936 109.8627 109.9692 110.1541 105.3605 122.0011 109.4125 128.5863 121.6503 119.2527 119.0946 112.4711 111.2328 111.1385 106.7548 107.5637 107.4172 111.079 111.6557 111.9168 107.2448 107.319 107.3769 120.9308 119.362 119.5726 121.0029 119.1582 119.8383 119.9661 119.9191 120.1122 119.6891 120.1905 120.12 120.667 119.6624 119.67 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 30 30 31 31 5 5 15 15 16 16 4 4 4 15 15 15 16 16 16 3 3 8 8 3 3 3 6 6 6 3 3 3 17 17 17 18 18 18 1 1 4 4 6 6 11 11 6 6 10 10 2 2 7 7 7 7 25 25 10 10 26 26 11 11 27 27 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 10 10 10 10 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 7 7 12 7 12 6 8 6 8 6 8 9 17 18 9 17 18 9 17 18 1 7 1 7 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 11 10 11 2 12 2 12 13 25 13 25 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 28 5.1867 -174.9455 158.5716 -25.6625 23.4551 -160.779 93.2375 -86.3975 -144.6433 35.7217 -29.0961 151.2689 -177.4771 60.3975 -54.858 60.4001 -61.7253 -176.9808 -54.7532 -176.8786 67.8659 -2.1525 178.007 177.461 -2.3796 160.3002 40.6048 -79.0331 -19.3308 -139.0262 101.3359 -179.2637 -59.6015 60.8042 -57.4114 62.2508 -177.3435 58.2835 177.9457 -61.6486 -53.7987 125.6295 126.0579 -54.5139 -3.9733 -179.7303 176.5977 0.8407 179.6102 -0.6714 -0.9469 178.7715 -175.955 3.455 -0.1309 179.2791 0.332 -179.915 -179.3846 0.3685 -0.4956 179.7873 -179.9045 0.3784 0.4013 -179.8816 -179.3519 0.3652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 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= 7021 NPrTT= 35325 LenC2= 6515 LenP2D= 21829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.54D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00422 0.00662 0.00722 0.01021 0.01288 0.01503 0.01617 0.01761 0.01820 0.02009 0.02033 0.02076 0.02099 0.02121 0.02159 0.02186 0.02235 0.02654 0.03484 0.03753 0.03914 0.04779 0.05501 0.05502 0.05557 0.07068 0.07387 0.08368 0.09458 0.12208 0.12879 0.14423 0.15899 0.15998 0.15999 0.16000 0.16000 0.16000 0.16003 0.16005 0.16035 0.16065 0.16148 0.16361 0.21504 0.21834 0.21998 0.22518 0.23724 0.24627 0.25022 0.25274 0.26643 0.28697 0.29801 0.31165 0.32338 0.32529 0.32723 0.32809 0.32977 0.33545 0.33795 0.33846 0.33931 0.34114 0.34169 0.34347 0.34715 0.34837 0.35250 0.35457 0.36020 0.39233 0.40553 0.41790 0.43489 0.43973 0.45182 0.45415 0.45885 0.46240 0.48253 0.48923 0.56692 0.58928 RFO step: Lambda=-4.54835769D-07. 1 2 0.00109762 0.00000099 0.00000158 0.00000150 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 R31 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 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 2.72039 1.87006 2.63247 1.92101 1.92903 2.88678 2.94340 2.09429 2.10465 2.59523 2.86790 2.91656 2.09263 2.09470 2.80440 2.72291 2.68365 2.08165 2.09473 2.09594 2.08848 2.09061 2.09164 2.69638 2.66417 2.07008 2.65785 2.07400 2.67598 2.06845 2.07166 1.91662 2.08399 2.05560 2.08556 1.98110 1.89700 1.96021 1.88633 1.90366 1.82783 2.11524 2.01073 2.15509 1.96639 1.89605 1.91486 1.91501 1.92026 1.84734 2.10274 1.94687 2.23356 2.12401 2.09193 2.06724 1.96180 1.91642 1.95387 1.88438 1.88346 1.85977 1.94372 1.93649 1.94251 1.88076 1.88054 1.87692 2.11591 2.09229 2.07462 2.13334 2.06345 2.08626 2.11555 2.07390 2.09372 2.07538 2.10066 2.10709 2.09916 2.08575 2.09815 0.00199 -3.13318 3.10974 -0.06112 0.32905 -2.84180 1.54216 -1.53180 -2.64153 0.56770 -0.62746 2.58177 3.08856 0.96298 -1.04889 0.98304 -1.14254 3.12878 -0.99469 -3.12027 1.15104 -0.05021 3.08380 3.01801 -0.13117 2.83511 0.73718 -1.32477 -0.23712 -2.33505 1.88618 -3.13484 -1.03983 1.04953 -1.02003 1.07498 -3.11884 1.00563 3.10064 -1.09319 -0.75339 2.39304 2.39523 -0.74153 0.02508 -3.08754 -3.12128 0.04929 3.09407 -0.06556 -0.04284 3.08070 -3.13592 0.01372 -0.02290 3.12674 0.00815 3.13902 -3.11517 0.01570 -0.01227 -3.13621 3.12118 -0.00276 0.01994 -3.13943 -3.11089 0.01292 -0.00006 0.00003 -0.00001 0.00000 0.00004 -0.00001 0.00005 0.00002 0.00001 0.00003 0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00008 -0.00001 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00004 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00016 -0.00003 0.00020 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00008 -0.00003 0.00011 -0.00021 0.00017 0.00004 0.00001 -0.00004 0.00000 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00012 0.00013 -0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00005 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00001 -0.00004 0.00005 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00035 0.00002 0.00007 0.00003 0.00010 -0.00002 0.00014 0.00000 0.00003 -0.00003 0.00012 0.00007 -0.00004 -0.00004 -0.00013 0.00012 -0.00008 -0.00005 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00011 0.00003 -0.00002 0.00002 0.00003 -0.00006 -0.00001 -0.00001 -0.00028 -0.00025 -0.00019 0.00002 -0.00011 0.00000 0.00024 0.00004 -0.00011 -0.00005 -0.00002 -0.00024 0.00022 -0.00011 0.00003 -0.00009 0.00001 0.00002 0.00016 -0.00026 -0.00005 0.00031 -0.00026 0.00023 0.00003 -0.00001 -0.00019 -0.00010 0.00021 0.00011 -0.00001 -0.00008 -0.00005 -0.00004 0.00010 0.00005 0.00003 -0.00011 0.00020 -0.00009 0.00000 0.00002 -0.00002 0.00008 0.00000 -0.00008 0.00000 -0.00006 0.00006 -0.00002 -0.00007 0.00009 0.00079 0.00044 -0.00081 -0.00072 0.00031 0.00041 -0.00075 -0.00019 -0.00076 -0.00021 -0.00069 -0.00014 -0.00024 -0.00019 -0.00035 -0.00020 -0.00015 -0.00031 -0.00010 -0.00006 -0.00021 -0.00003 0.00037 -0.00066 -0.00025 -0.00089 -0.00103 -0.00083 -0.00031 -0.00044 -0.00025 0.00011 0.00014 0.00012 0.00008 0.00011 0.00009 0.00029 0.00032 0.00030 0.00066 0.00012 0.00028 -0.00025 -0.00048 -0.00058 0.00004 -0.00006 0.00036 0.00012 -0.00016 -0.00039 0.00010 0.00000 0.00020 0.00010 0.00023 -0.00003 0.00046 0.00020 -0.00013 -0.00001 -0.00003 0.00009 -0.00008 -0.00020 0.00018 0.00006 -0.00050 0.00003 -0.00007 0.00000 -0.00001 0.00005 -0.00002 0.00003 -0.00002 0.00007 -0.00007 -0.00002 0.00002 0.00003 0.00023 -0.00024 0.00007 0.00000 0.00008 0.00006 0.00005 0.00005 0.00006 0.00014 -0.00002 0.00003 -0.00002 0.00003 0.00014 0.00002 0.00002 0.00025 -0.00012 -0.00013 -0.00021 0.00020 -0.00016 -0.00015 0.00004 0.00000 0.00005 -0.00040 0.00019 0.00020 0.00012 0.00008 0.00000 -0.00007 -0.00007 -0.00008 0.00013 0.00013 -0.00027 -0.00019 0.00010 0.00009 0.00005 -0.00003 0.00013 -0.00005 0.00000 -0.00012 0.00002 0.00001 0.00004 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-0.00035 -0.00031 -0.00017 0.00009 -0.00016 0.00009 0.00009 -0.00011 0.00000 -0.00042 -0.00004 0.00042 0.00001 0.00011 -0.00009 -0.00006 -0.00004 0.00008 -0.00013 0.00008 0.00005 -0.00045 0.00033 0.00012 0.00004 -0.00022 0.00003 0.00017 0.00011 -0.00013 -0.00005 -0.00005 0.00000 0.00008 0.00005 -0.00003 -0.00023 0.00033 -0.00006 -0.00006 -0.00008 0.00014 0.00001 -0.00007 0.00006 -0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00047 -0.00037 -0.00209 -0.00029 0.00044 0.00224 0.00044 0.00111 0.00050 0.00117 0.00045 0.00112 -0.00034 -0.00035 -0.00046 -0.00026 -0.00027 -0.00037 -0.00024 -0.00025 -0.00036 0.00034 0.00022 -0.00041 -0.00053 -0.00033 -0.00042 -0.00014 0.00040 0.00031 0.00059 0.00000 0.00005 -0.00002 0.00011 0.00015 0.00008 0.00014 0.00019 0.00012 0.00011 -0.00121 0.00022 -0.00109 0.00035 -0.00144 0.00164 -0.00015 0.00078 0.00078 -0.00049 -0.00049 -0.00123 -0.00144 0.00053 0.00032 0.00074 -0.00013 0.00074 -0.00012 -0.00028 -0.00022 -0.00007 -0.00001 -0.00035 -0.00041 0.00052 0.00046 2.72024 1.87011 2.63247 1.92104 1.92911 2.88681 2.94352 2.09432 2.10467 2.59527 2.86795 2.91660 2.09261 2.09469 2.80450 2.72279 2.68363 2.08159 2.09478 2.09599 2.08851 2.09065 2.09169 2.69642 2.66418 2.07008 2.65785 2.07406 2.67606 2.06846 2.07167 1.91658 2.08364 2.05529 2.08539 1.98119 1.89684 1.96030 1.88642 1.90355 1.82782 2.11482 2.01069 2.15551 1.96640 1.89615 1.91477 1.91495 1.92021 1.84741 2.10260 1.94695 2.23361 2.12356 2.09226 2.06736 1.96184 1.91621 1.95390 1.88455 1.88356 1.85964 1.94367 1.93644 1.94251 1.88084 1.88059 1.87689 2.11568 2.09262 2.07457 2.13327 2.06337 2.08641 2.11556 2.07383 2.09377 2.07537 2.10069 2.10707 2.09916 2.08577 2.09813 0.00152 -3.13355 3.10765 -0.06141 0.32949 -2.83956 1.54261 -1.53068 -2.64103 0.56886 -0.62701 2.58288 3.08822 0.96263 -1.04934 0.98279 -1.14280 3.12841 -0.99494 -3.12053 1.15069 -0.04987 3.08402 3.01760 -0.13170 2.83478 0.73676 -1.32491 -0.23672 -2.33474 1.88677 -3.13484 -1.03978 1.04951 -1.01992 1.07513 -3.11876 1.00577 3.10082 -1.09307 -0.75328 2.39183 2.39546 -0.74262 0.02543 -3.08898 -3.11963 0.04914 3.09486 -0.06478 -0.04333 3.08021 -3.13715 0.01228 -0.02238 3.12706 0.00888 3.13889 -3.11443 0.01558 -0.01255 -3.13643 3.12111 -0.00277 0.01959 -3.13984 -3.11037 0.01338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000040 0.003430 0.001098 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.846212e-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 R31 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 6 29 10 30 31 4 5 15 16 6 8 9 17 18 7 10 11 19 20 21 22 23 24 12 13 25 14 26 14 27 28 1.4396 0.9896 1.393 1.0166 1.0208 1.5276 1.5576 1.1082 1.1137 1.3733 1.5176 1.5434 1.1074 1.1085 1.484 1.4409 1.4201 1.1016 1.1085 1.1091 1.1052 1.1063 1.1068 1.4269 1.4098 1.0954 1.4065 1.0975 1.4161 1.0946 1.0963 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 10 10 30 4 4 4 5 5 15 3 3 6 3 3 3 9 9 17 1 1 4 6 6 10 4 4 4 19 19 20 5 5 5 22 22 23 2 2 7 7 7 13 10 10 14 11 11 14 12 12 13 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 29 30 31 31 5 15 16 15 16 16 6 8 8 9 17 18 17 18 18 4 7 7 10 11 11 19 20 21 20 21 21 22 23 24 23 24 24 7 12 12 13 25 25 14 26 26 14 27 27 13 28 28 109.814 119.4038 117.7772 119.4938 113.5088 108.69 112.3116 108.0789 109.0719 104.7267 121.1944 115.2064 123.4776 112.6656 108.6354 109.7136 109.722 110.0227 105.8445 120.478 111.5473 127.9735 121.6969 119.8587 118.4439 112.403 109.8029 111.9482 107.9672 107.9142 106.5568 111.3669 110.9527 111.2978 107.7595 107.7469 107.5397 121.2325 119.8795 118.8671 122.2312 118.2267 119.5341 121.2119 118.8255 119.9611 118.9107 120.3591 120.7273 120.2729 119.5044 120.2149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 29 29 30 30 31 31 5 5 15 15 16 16 4 4 4 15 15 15 16 16 16 3 3 8 8 3 3 3 6 6 6 3 3 3 17 17 17 18 18 18 1 1 4 4 6 6 11 11 6 6 10 10 2 2 7 7 7 7 25 25 10 10 26 26 11 11 27 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 10 10 10 10 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 7 7 12 7 12 6 8 6 8 6 8 9 17 18 9 17 18 9 17 18 1 7 1 7 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 11 10 11 2 12 2 12 13 25 13 25 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 0.1139 -179.5179 178.1748 -3.5018 18.8534 -162.8233 88.3595 -87.7654 -151.3485 32.5266 -35.9508 147.9243 176.9616 55.1748 -60.0967 56.3243 -65.4625 179.266 -56.9918 -178.7786 65.9499 -2.8768 176.6886 172.9192 -7.5154 162.44 42.2372 -75.904 -13.5858 -133.7885 108.0703 -179.6131 -59.5778 60.1338 -58.4436 61.5917 -178.6966 57.6181 177.6535 -62.6349 -43.1658 137.1109 137.2368 -42.4865 1.4371 -176.9029 -178.8359 2.8242 177.2774 -3.7565 -2.4548 176.5113 -179.6751 0.7861 -1.3122 179.1491 0.4667 179.8524 -178.4862 0.8994 -0.7032 -179.6915 178.8304 -0.1579 1.1426 -179.8763 -178.2407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:9,8,5,13,14,3,11,12,4,7,10,6,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONCC3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s6;s4;s5;s2s7;s7;s10;s11;s12s13;s3;s3;s5;s5;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.877367 0.000000 2.873872 4.961484 0.000000 2.402678 3.987857 1.505078 0.000000 3.557014 5.070701 1.537625 2.512974 0.000000 1.396414 2.919076 2.489809 1.350566 3.349715 0.000000 2.340956 2.463200 3.902921 2.543031 4.693874 1.471211 0.000000 3.784236 4.735982 2.548412 1.492665 3.323874 2.491152 3.067953 0.000000 4.608464 6.364481 2.536625 3.869602 1.525697 4.676980 6.091887 4.679523 0.000000 2.915771 1.410588 4.923599 3.665577 5.398808 2.524962 1.420481 4.190242 6.794428 0.000000 3.461045 3.731333 4.593528 3.179043 5.619386 2.479723 1.402728 3.237885 7.001390 2.433758 0.000000 4.249219 2.439393 6.239474 4.888221 6.756848 3.811112 2.450561 5.151801 8.181791 1.415307 2.801116 0.000000 4.627866 4.221099 5.967708 4.522173 6.918197 3.769703 2.434703 4.402427 8.337278 2.812216 1.394594 2.425725 0.000000 4.938503 3.710243 6.665998 5.221975 7.401496 4.281997 2.811099 5.228587 8.850705 2.429586 2.417314 1.390580 1.401067 0.000000 3.849573 5.967848 1.108854 2.152656 2.181110 3.325804 4.633544 2.665412 2.792395 5.787572 5.063295 7.028885 6.431666 7.290904 0.000000 2.529670 5.084601 1.112062 2.161978 2.181865 2.655630 4.103597 3.444199 2.747265 5.092651 4.830194 6.432236 6.211660 6.893298 1.762933 0.000000 4.287553 5.352106 2.174878 2.763938 1.108337 3.771397 4.941302 3.065887 2.170521 5.621086 5.771997 6.890646 6.998830 7.479514 2.524113 3.096472 0.000000 3.117882 4.258038 2.179136 2.725951 1.107682 3.139421 4.379517 3.712221 2.172388 4.821175 5.509155 6.198543 6.731300 7.016270 3.097594 2.570487 1.762321 0.000000 4.043786 4.330919 3.478815 2.166346 4.105440 2.662204 2.693690 1.099957 5.556098 3.638682 2.747562 4.396092 3.685916 4.405778 3.742136 4.305299 3.775217 4.266179 0.000000 4.481784 5.299510 2.706958 2.150257 3.044361 3.307792 3.997274 1.098865 4.312806 4.961522 4.285319 5.947039 5.384899 6.116377 2.677125 3.773950 2.454663 3.571314 1.764736 0.000000 4.353094 5.592601 2.981501 2.148777 4.029998 3.102655 3.593809 1.098461 5.213772 4.869339 3.373652 5.715285 4.502035 5.554185 2.743989 3.749420 3.836027 4.576101 1.773625 1.771083 0.000000 5.337510 6.734099 3.494419 4.681348 2.175562 5.433524 6.782158 5.398579 1.096395 7.327875 7.778245 8.702989 9.067804 9.470564 3.793909 3.766928 2.503402 2.511385 6.183181 4.896097 6.034921 0.000000 5.297549 7.204872 2.803675 4.211485 2.182650 5.211250 6.629663 4.802504 1.096254 7.484004 7.372380 8.842431 8.731357 9.381769 2.607343 3.089148 2.542691 3.095462 5.782877 4.350556 5.144344 1.765358 0.000000 4.411731 6.437260 2.816665 4.195744 2.185266 4.782134 6.230260 5.247752 1.095434 6.909358 7.178143 8.320611 8.527779 9.024633 3.176604 2.572416 3.095697 2.544666 6.122926 5.072580 5.728042 1.765540 1.766082 0.000000 3.721745 4.614472 4.295004 3.003993 5.514972 2.673896 2.156422 2.923014 6.808947 3.421316 1.091271 3.892324 2.156432 3.406825 4.547311 4.535143 5.669792 5.614375 2.698036 4.010401 2.719750 7.675207 7.028371 6.994693 0.000000 4.967414 2.665154 7.078085 5.786354 7.441105 4.692290 3.435808 6.081866 8.840928 2.171813 3.887386 1.086284 3.409342 2.151607 7.929196 7.255159 7.564198 6.768383 5.301347 6.795525 6.718344 9.269512 9.575976 8.965624 4.978597 0.000000 5.534972 5.306973 6.653522 5.236351 7.704749 4.634795 3.417116 4.935724 9.099637 3.898177 2.155793 3.407422 1.085977 2.160873 6.976964 6.908025 7.745080 7.622271 4.241976 5.914247 4.818183 9.875561 9.398566 9.307822 2.483692 4.302809 0.000000 5.999431 4.586261 7.745899 6.290675 8.469213 5.372055 3.901240 6.205319 9.928230 3.417244 3.403621 2.150028 2.159528 1.090160 8.346831 7.978999 8.508964 8.070934 5.323698 7.066214 6.481396 10.530368 10.456583 10.111148 4.304750 2.475091 2.485676 0.000000 0.993780 3.690563 2.383861 2.484111 3.018038 1.986072 3.222914 3.973445 3.833367 3.872455 4.257735 5.229364 5.506670 5.903731 3.357743 1.779187 3.924683 2.688200 4.464259 4.524695 4.497893 4.612826 4.520065 3.507580 4.333654 5.932258 6.362138 6.972346 0.000000 3.652219 1.009442 5.907046 4.986496 5.942974 3.878737 3.324996 5.737376 7.164739 2.066848 4.487664 2.615797 4.759463 3.992586 6.936158 5.957034 6.244984 5.051775 5.286067 6.287041 6.585959 7.463586 8.058629 7.176008 5.438250 2.435788 5.828917 4.704321 4.442538 0.000000 2.175616 1.016843 4.308392 3.585458 4.352139 2.560827 2.637412 4.591069 5.538769 2.067769 4.022522 3.314166 4.773245 4.484397 5.373789 4.317137 4.790531 3.484469 4.423521 5.105451 5.457620 5.919273 6.423942 5.521733 4.739959 3.636320 5.845091 5.431022 2.848026 1.681821 0.000000 1.4520581 0.3666590 0.3221370 -9.89700 -9.89522 -9.89120 -9.89060 -9.88924 -9.88651 -9.88311 -9.88004 -9.87841 -0.96564 -0.82999 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13227 0.85947 0.94298 0.90175 1.09504 1.26107 1.11167 0.29391 0.50001 0.34713 1.15916 0.83119 0.82484 0.78531 0.99353 0.96546 1.16697 0.20481 0.20235 0.51247 1.17427 0.81417 0.72068 0.68235 0.88459 0.89641 0.89502 0.09562 0.17998 0.19167 1.17427 0.81405 0.73784 0.35999 0.88564 0.84767 0.88206 -0.09200 0.19277 -0.08334 1.17430 0.81428 0.72701 0.58872 0.86571 0.87960 0.91176 0.05573 0.14065 0.18562 1.17439 0.81379 0.76301 0.38556 0.93888 0.84558 0.77105 0.03528 0.23543 0.04110 1.17421 0.81386 0.74742 0.39744 0.89427 0.91366 0.84417 -0.09848 -0.17538 0.23322 1.17417 0.81426 0.72350 0.72604 0.93985 0.91850 0.88531 0.24531 0.22936 0.17112 1.17422 0.81435 0.72625 0.67307 0.88022 0.92507 0.91570 0.14131 0.23411 0.21638 1.17442 0.81385 0.76437 0.38222 0.91845 0.85872 0.78492 -0.05111 -0.04004 0.18290 1.17438 0.81396 0.75465 0.53228 0.93019 0.92935 0.76382 0.06514 0.17470 0.23685 1.17429 0.81409 0.74584 0.52541 0.90133 0.93414 0.81361 0.08383 0.15711 0.26031 1.17433 0.81417 0.74831 0.50822 0.91708 0.92534 0.79845 0.03511 0.10347 0.26018 1.17440 0.81412 0.75630 0.51400 0.93642 0.91863 0.76249 0.14512 -0.03582 0.23293 0.51172 0.26330 0.51760 0.30915 0.51377 0.27603 0.51453 0.27144 0.51011 0.23344 0.51398 0.26557 0.51334 0.26088 0.51453 0.25963 0.51455 0.26752 0.51547 0.27558 0.51920 0.23956 0.51985 0.25539 0.52075 0.25112 0.51973 0.25670 0.48175 0.17752 0.50647 0.21335 0.49323 0.18099 2.1543 -0.5521 0.4299 2.2651 -75.8460 -77.6891 -87.7859 2.6637 2.0668 -5.2631 4.5943 2.7513 -7.3456 2.6637 2.0668 -5.2631 -49.5423 0.4882 18.8782 -27.1546 -2.6050 4.0203 4.1281 3.3971 17.2296 4.6822 -3610.9031 -640.1158 -414.4611 -23.7171 40.6025 -14.7103 53.3058 22.2994 106.6279 -690.9213 -699.9158 -190.0168 17.4247 -8.2027 -16.2809 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 0 174.13449999999995 AuxInfo=1/0/N:9,8,5,13,14,3,11,12,4,7,10,6,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONCC3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s6;s4;s5;s2s7;s7;s10;s11;s12s13;s3;s3;s5;s5;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.750896 0.000000 2.896176 5.119208 0.000000 2.442117 4.151388 1.527617 0.000000 3.517300 5.318522 1.557579 2.580289 0.000000 1.439571 2.943989 2.528417 1.373338 3.391898 0.000000 2.417424 2.469481 3.949747 2.568351 4.766573 1.484026 0.000000 3.860830 5.000886 2.571283 1.517629 3.403816 2.547274 3.129138 0.000000 4.666949 6.668636 2.580848 3.949920 1.543375 4.777082 6.212699 4.724150 0.000000 2.927998 1.393045 5.024925 3.761385 5.547847 2.554527 1.440903 4.350565 6.996514 0.000000 3.622611 3.743750 4.613706 3.152787 5.654981 2.513482 1.420127 3.184127 7.075558 2.458093 0.000000 4.310942 2.440688 6.327831 4.958883 6.893559 3.843429 2.469272 5.267029 8.372005 1.426864 2.806843 0.000000 4.809491 4.252598 6.006920 4.521298 6.978624 3.823370 2.477895 4.367035 8.433847 2.859787 1.409818 2.447751 0.000000 5.079172 3.732625 6.738418 5.264804 7.507249 4.335057 2.852092 5.275276 9.001424 2.468607 2.433750 1.406473 1.416068 0.000000 3.909298 6.122805 1.108249 2.155656 2.173851 3.372818 4.678208 2.636855 2.775878 5.884082 5.074900 7.105836 6.453101 7.347154 0.000000 2.635927 5.228308 1.113735 2.205866 2.190918 2.750800 4.200431 3.476772 2.799006 5.222777 4.921090 6.562892 6.323026 7.026523 1.759591 0.000000 4.180914 5.563925 2.180513 2.781882 1.107372 3.740340 4.937651 3.116888 2.182147 5.702899 5.720662 6.950077 6.965769 7.495287 2.525750 3.097543 0.000000 3.030987 4.557085 2.195343 2.837176 1.108467 3.204478 4.501698 3.870031 2.186829 5.024091 5.605158 6.402002 6.865027 7.195458 3.094324 2.563295 1.767837 0.000000 4.126495 4.643502 3.511341 2.188814 4.212420 2.710068 2.748941 1.101560 5.635228 3.825216 2.629367 4.524216 3.592171 4.430399 3.718666 4.356320 3.839798 4.474732 0.000000 4.498817 5.581853 2.708182 2.161433 3.092528 3.328606 4.035768 1.108485 4.309270 5.110469 4.220306 6.054179 5.334900 6.148973 2.626966 3.780191 2.491968 3.696977 1.787596 0.000000 4.493705 5.857610 2.991113 2.188981 4.080845 3.214995 3.721519 1.109125 5.206624 5.069574 3.417805 5.883065 4.552301 5.673178 2.696915 3.759015 3.876771 4.700584 1.787513 1.777526 0.000000 5.361309 7.068173 3.544988 4.773202 2.201437 5.526330 6.904805 5.469354 1.105176 7.540727 7.851807 8.906270 9.166236 9.627843 3.793244 3.819129 2.530628 2.530624 6.293618 4.921590 6.054706 0.000000 5.374675 7.474661 2.841989 4.250705 2.197059 5.288717 6.709968 4.770691 1.106306 7.644609 7.394013 8.979451 8.763664 9.470293 2.582669 3.151682 2.545144 3.110911 5.772380 4.266545 5.055884 1.786394 0.000000 4.533039 6.761415 2.851882 4.290681 2.201831 4.925456 6.399195 5.302476 1.106847 7.156261 7.309029 8.567288 8.688987 9.240447 3.140390 2.616017 3.110903 2.562435 6.223270 5.077905 5.719193 1.786688 1.785238 0.000000 3.895897 4.626982 4.272792 2.920937 5.500664 2.697336 2.165243 2.767975 6.824608 3.444709 1.095437 3.901880 2.170285 3.427405 4.517820 4.590533 5.573702 5.657556 2.457780 3.861241 2.666516 7.689060 6.992168 7.062475 0.000000 4.997804 2.661474 7.187615 5.883214 7.609234 4.728286 3.460414 6.240316 9.067404 2.179576 3.904324 1.097513 3.441744 2.173593 8.028590 7.396560 7.662778 7.001677 5.485721 6.953698 6.920145 9.515184 9.751072 9.245792 4.999254 0.000000 5.740505 5.346978 6.672067 5.211853 7.738885 4.691299 3.464846 4.846519 9.160990 3.954168 2.178433 3.442579 1.094579 2.187990 6.972527 7.005562 7.682845 7.735361 4.078274 5.810059 4.812359 9.937323 9.388071 9.436543 2.503083 4.349796 0.000000 6.147112 4.606751 7.822975 6.338171 8.578592 5.431187 3.948320 6.253256 10.081613 3.455662 3.431867 2.167650 2.183927 1.096273 8.406573 8.118647 8.526276 8.256633 5.348144 7.100094 6.602990 10.690246 10.543981 10.333379 4.339696 2.494492 2.527077 0.000000 0.989594 3.581537 2.368235 2.484450 2.878383 2.004356 3.274867 3.996163 3.828632 3.875348 4.397232 5.276338 5.667706 6.025548 3.402139 1.905505 3.728451 2.444210 4.489219 4.473560 4.589941 4.553867 4.566540 3.586265 4.494388 5.951643 6.550489 7.103524 0.000000 3.670807 1.016554 6.092316 5.156304 6.180612 3.960412 3.383657 5.956506 7.488703 2.089130 4.545172 2.627384 4.821742 4.028039 7.111872 6.180546 6.400382 5.339180 5.526836 6.496617 6.829844 7.799632 8.345305 7.565089 5.501894 2.408592 5.900397 4.724658 4.460125 0.000000 1.999238 1.020797 4.483893 3.767181 4.623563 2.599407 2.659042 4.861074 5.872644 2.075577 4.054662 3.337041 4.825147 4.528718 5.545132 4.471181 5.025841 3.801217 4.730933 5.393163 5.715589 6.281244 6.729087 5.871331 4.767860 3.651212 5.902974 5.473237 2.710490 1.759882 0.000000 1.4162104 0.3582771 0.3078308 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= 171 171 171 171 171 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 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= 7021 NPrTT= 35325 LenC2= 6483 LenP2D= 21670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.61D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 171 171 171 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.311128161761 -596.411421450782 -0.100293289022 -596.608506543638 -0.197085092856 -596.609432149580 -0.000925605942 -596.635128165016 -0.025696015435 -596.636215603344 -0.001087438328 -596.636239018033 -0.000023414689 -596.636246966526 -0.000007948493 -596.636150175257 0.000096791269 -596.636150217040 -0.000000041783 -596.636150447762 -0.000000230722 -596.636150526744 -0.000000078981 -596.636150535779 -0.000000009035 -596.636150536401 -0.000000000621 -596.636150536490 -0.000000000090 -596.636150536503 -0.000000000013 -596.636150537 16 5.941164320595e+02 -3.146569053569e+03 1.076852179078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 402653184 MDV= 286633732 LenX= 286633732 LenY= 286603015 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.47573534e-01 -2.17231636e-01 1.69135397e-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 7 6 6 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 0.010958979 -0.012387833 0.025057222 0.000922022 0.008216907 0.004275136 -0.001589441 0.003315974 0.002873957 0.001895055 0.008706272 -0.004770855 0.001375760 -0.003821395 -0.002255562 -0.008924938 -0.003150101 -0.002705621 0.002768376 0.002749239 -0.004711025 -0.005743185 0.000052319 -0.009692038 0.005283548 -0.003837531 -0.002518859 0.005047299 -0.014810344 0.000469220 0.001703409 0.005396018 -0.001491989 0.003722697 -0.003420678 0.001671462 -0.006586146 0.009330273 -0.002819430 -0.011593995 0.001693061 -0.001619459 0.000523859 -0.001172094 -0.000254542 0.004679952 0.000597050 0.001111962 -0.000239806 0.001123402 0.000550306 -0.000638132 0.000419784 0.001001759 -0.002125398 0.000181351 0.000125241 0.005078608 -0.000457390 -0.003094694 0.000606642 0.006962186 -0.001920544 0.003666834 -0.004772005 -0.001808256 0.002400309 0.005767970 -0.002184112 -0.000505817 0.000050108 0.007398011 0.001991352 0.002101216 0.000493284 -0.002410418 -0.006661057 0.000184938 -0.003188768 0.005236869 -0.001245789 -0.004192903 -0.000440481 -0.000573779 -0.002802007 -0.001127525 -0.000630689 -0.008251896 -0.009406233 -0.001325195 0.006168151 0.003564667 0.000409938 0.025057222 0.005311744 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -596.644534708788 -596.644553650040 -0.000018941252 -596.644552824882 0.000000825158 -596.644553852295 -0.000001027413 -596.644553880004 -0.000000027709 -596.644553886200 -0.000000006197 -596.644553886404 -0.000000000204 -596.644553886404 0.000000000000 -596.644553886426 -0.000000000022 -596.644553886 9 5.934887766999e+02 -3.125187595041e+03 1.066561099678e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 402653184 MDV= 286633732 LenX= 286633732 LenY= 286603015 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= 15225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.783318 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13231 0.85947 0.94247 0.91403 1.07409 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-88.3982 2.9669 2.2568 -5.0871 4.3600 3.7646 -8.1246 2.9669 2.2568 -5.0871 -42.9229 -2.7853 16.0995 -28.1758 -4.3278 2.4946 4.6117 4.8034 13.8268 3.9276 -3739.1698 -637.1706 -427.6780 -43.1630 47.8406 -20.0225 84.7095 18.2336 136.4043 -711.5689 -724.2678 -192.8260 20.4498 -6.6594 -26.3169 0 -596.6445539 5.203E-9 4.274E-5 3.2415403,2.7988641,-6.0404044,2.2057982,1.6778686,-3.7821513 C01 [X(C12H17N1O1)] 0.8886266 -0.3576387 0.0009047 @ -0.000033396 0.000019916 -0.000049350 0.000072530 0.000037143 0.000013800 -0.000043412 -0.000023098 0.000046342 -0.000070397 0.000092083 -0.000037213 -0.000003871 -0.000047325 -0.000044588 0.000051784 -0.000137884 0.000156341 -0.000064050 0.000067759 -0.000101474 -0.000031926 -0.000035650 -0.000083969 0.000031464 -0.000007011 -0.000010095 0.000040444 -0.000102774 -0.000093262 -0.000051954 0.000011520 0.000053464 -0.000019824 0.000104775 0.000046075 0.000033188 0.000005956 -0.000052742 -0.000020995 -0.000036598 0.000030074 -0.000014818 0.000024443 -0.000008070 0.000009871 -0.000013479 0.000007585 0.000014158 -0.000002875 0.000006933 0.000004724 0.000012705 0.000017965 0.000025610 0.000002866 0.000014342 0.000038964 -0.000000553 0.000008629 0.000022295 0.000014485 -0.000008310 -0.000008215 -0.000010891 -0.000005182 -0.000005962 0.000019753 -0.000001785 -0.000001297 0.000010514 0.000020246 0.000005687 -0.000011350 0.000016956 -0.000001234 -0.000032030 0.000001187 -0.000007542 0.000001078 0.000011900 -0.000002087 -0.000004169 -0.000001607 0.000030125 0.000001867 -0.000015252 -0.000022390 0.000013232 0.000019221 0.000022525 0.000025591 0.000041837 174.13449999999995 AuxInfo=1/0/N:9,8,5,13,14,3,11,12,4,7,10,6,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONCC3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s6;s4;s5;s2s7;s7;s10;s11;s12s13;s3;s3;s5;s5;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000278351 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:9,8,5,13,14,3,11,12,4,7,10,6,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONCC3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s6;s4;s5;s2s7;s7;s10;s11;s12s13;s3;s3;s5;s5;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17647.inp" -scrdir="/scratch/" chk=000278351-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 000278351 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 14 12 12 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 15.9949146 14.0030740 12.0000000 12.0000000 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 0 2 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 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| 0.000187 0.000055 0.026690 0.008698 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.623571e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 868.4931731098 174 404 174 52 52 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 0 174.13449999999995 AuxInfo=1/0/N:9,8,5,13,14,3,11,12,4,7,10,6,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONCC3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s6;s4;s5;s2s7;s7;s10;s11;s12s13;s3;s3;s5;s5;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.750896 0.000000 2.896176 5.119207 0.000000 2.442117 4.151388 1.527618 0.000000 3.517300 5.318522 1.557579 2.580289 0.000000 1.439571 2.943988 2.528417 1.373338 3.391898 0.000000 2.417425 2.469480 3.949748 2.568351 4.766573 1.484027 0.000000 3.860830 5.000886 2.571283 1.517628 3.403815 2.547274 3.129138 0.000000 4.666949 6.668635 2.580848 3.949921 1.543375 4.777082 6.212699 4.724150 0.000000 2.927998 1.393045 5.024925 3.761385 5.547847 2.554527 1.440902 4.350565 6.996515 0.000000 3.622612 3.743750 4.613707 3.152787 5.654982 2.513482 1.420128 3.184127 7.075558 2.458093 0.000000 4.310943 2.440688 6.327830 4.958883 6.893558 3.843429 2.469272 5.267029 8.372005 1.426864 2.806843 0.000000 4.809491 4.252598 6.006920 4.521298 6.978623 3.823369 2.477894 4.367035 8.433847 2.859787 1.409818 2.447751 0.000000 5.079172 3.732626 6.738418 5.264804 7.507249 4.335057 2.852092 5.275276 9.001424 2.468607 2.433750 1.406473 1.416068 0.000000 3.909298 6.122804 1.108249 2.155657 2.173852 3.372818 4.678208 2.636855 2.775878 5.884082 5.074900 7.105836 6.453100 7.347155 0.000000 2.635926 5.228308 1.113735 2.205866 2.190919 2.750799 4.200431 3.476771 2.799006 5.222776 4.921090 6.562892 6.323026 7.026523 1.759590 0.000000 4.180913 5.563925 2.180513 2.781883 1.107371 3.740340 4.937652 3.116888 2.182146 5.702900 5.720662 6.950077 6.965769 7.495287 2.525751 3.097543 0.000000 3.030987 4.557085 2.195343 2.837176 1.108467 3.204478 4.501698 3.870031 2.186829 5.024091 5.605158 6.402002 6.865026 7.195458 3.094325 2.563295 1.767837 0.000000 4.126495 4.643502 3.511341 2.188813 4.212420 2.710068 2.748941 1.101560 5.635228 3.825217 2.629367 4.524216 3.592171 4.430400 3.718666 4.356319 3.839799 4.474733 0.000000 4.498816 5.581853 2.708182 2.161432 3.092528 3.328606 4.035768 1.108485 4.309270 5.110470 4.220306 6.054179 5.334900 6.148973 2.626966 3.780190 2.491968 3.696977 1.787597 0.000000 4.493704 5.857609 2.991113 2.188981 4.080845 3.214995 3.721519 1.109124 5.206624 5.069573 3.417805 5.883064 4.552301 5.673178 2.696915 3.759015 3.876772 4.700584 1.787513 1.777525 0.000000 5.361309 7.068173 3.544989 4.773202 2.201437 5.526330 6.904805 5.469354 1.105176 7.540727 7.851808 8.906270 9.166236 9.627843 3.793245 3.819130 2.530628 2.530624 6.293618 4.921590 6.054706 0.000000 5.374675 7.474661 2.841989 4.250705 2.197060 5.288718 6.709969 4.770691 1.106306 7.644609 7.394013 8.979451 8.763665 9.470293 2.582670 3.151683 2.545144 3.110911 5.772381 4.266546 5.055885 1.786394 0.000000 4.533039 6.761415 2.851882 4.290682 2.201832 4.925457 6.399195 5.302476 1.106846 7.156261 7.309030 8.567288 8.688987 9.240447 3.140390 2.616018 3.110902 2.562436 6.223270 5.077905 5.719193 1.786688 1.785237 0.000000 3.895897 4.626982 4.272792 2.920937 5.500664 2.697337 2.165243 2.767975 6.824608 3.444709 1.095437 3.901879 2.170284 3.427404 4.517820 4.590533 5.573703 5.657556 2.457780 3.861241 2.666516 7.689060 6.992169 7.062475 0.000000 4.997804 2.661475 7.187615 5.883213 7.609233 4.728286 3.460414 6.240316 9.067403 2.179576 3.904324 1.097513 3.441744 2.173593 8.028590 7.396559 7.662778 7.001677 5.485721 6.953698 6.920144 9.515184 9.751072 9.245792 4.999254 0.000000 5.740505 5.346978 6.672067 5.211853 7.738885 4.691299 3.464846 4.846519 9.160990 3.954168 2.178433 3.442580 1.094579 2.187990 6.972527 7.005562 7.682845 7.735361 4.078275 5.810060 4.812359 9.937323 9.388072 9.436543 2.503083 4.349796 0.000000 6.147112 4.606751 7.822975 6.338171 8.578592 5.431187 3.948320 6.253257 10.081613 3.455662 3.431867 2.167650 2.183927 1.096273 8.406573 8.118646 8.526276 8.256633 5.348145 7.100094 6.602990 10.690246 10.543981 10.333379 4.339696 2.494492 2.527077 0.000000 0.989594 3.581537 2.368235 2.484450 2.878383 2.004356 3.274867 3.996163 3.828631 3.875348 4.397232 5.276338 5.667706 6.025549 3.402138 1.905505 3.728450 2.444210 4.489220 4.473560 4.589941 4.553867 4.566540 3.586265 4.494388 5.951643 6.550489 7.103524 0.000000 3.670806 1.016554 6.092315 5.156303 6.180611 3.960411 3.383656 5.956505 7.488702 2.089130 4.545173 2.627384 4.821742 4.028039 7.111871 6.180546 6.400381 5.339180 5.526835 6.496617 6.829843 7.799631 8.345304 7.565089 5.501893 2.408593 5.900397 4.724658 4.460124 0.000000 1.999238 1.020796 4.483893 3.767181 4.623563 2.599406 2.659042 4.861073 5.872644 2.075577 4.054662 3.337041 4.825146 4.528718 5.545132 4.471181 5.025841 3.801217 4.730933 5.393163 5.715588 6.281244 6.729087 5.871332 4.767860 3.651212 5.902974 5.473236 2.710490 1.759881 0.000000 C12H17NO 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 0 174.13449999999995 AuxInfo=1/0/N:9,8,5,13,14,3,11,12,4,7,10,6,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONCC3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s6;s4;s5;s2s7;s7;s10;s11;s12s13;s3;s3;s5;s5;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4162105 0.3582771 0.3078308 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35325 LenC2= 6483 LenP2D= 21670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.61D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.339033511907 -596.431385314681 -0.092351802774 -596.613360679852 -0.181975365171 -596.619273285065 -0.005912605213 -596.643278150514 -0.024004865449 -596.644568090359 -0.001289939845 -596.644604753770 -0.000036663411 -596.644613395399 -0.000008641628 -596.644536856409 0.000076538990 -596.644536707182 0.000000149226 -596.644537116108 -0.000000408926 -596.644537166798 -0.000000050690 -596.644537177893 -0.000000011094 -596.644537179006 -0.000000001113 -596.644537179085 -0.000000000080 -596.644537179089 -0.000000000004 -596.644537179 16 5.934887945780e+02 -3.125187528606e+03 1.066561023739e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 402653184 MDV= 286633440 LenX= 286633440 LenY= 286602723 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= 15225 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596630. 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= 15225 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= 6.61D-15 1.04D-09 XBig12= 3.97D+02 1.25D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.61D-15 1.04D-09 XBig12= 8.80D+01 1.88D+00. 93 vectors produced by pass 2 Test12= 6.61D-15 1.04D-09 XBig12= 3.01D-01 5.69D-02. 93 vectors produced by pass 3 Test12= 6.61D-15 1.04D-09 XBig12= 7.77D-05 9.67D-04. 48 vectors produced by pass 4 Test12= 6.61D-15 1.04D-09 XBig12= 8.09D-09 7.60D-06. 3 vectors produced by pass 5 Test12= 6.61D-15 1.04D-09 XBig12= 7.87D-13 6.45D-08. 2 vectors produced by pass 6 Test12= 6.61D-15 1.04D-09 XBig12= 5.08D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 425 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.261 1.459 148.803 -5.875 -6.775 87.922 340.642 10.145 309.941 -13.922 -18.895 148.094 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1444.600S 2018-03-25T14:22:52.000+02:00 -18.78332 -13.98757 -9.95034 -9.94011 -9.90501 -9.90045 -9.90029 -9.89977 -9.89365 -9.89195 -9.88838 -9.88823 -9.88467 -9.88271 -0.95469 -0.82655 -0.75157 -0.73578 -0.69867 -0.66825 -0.64697 -0.61617 -0.60438 -0.55326 -0.53688 -0.52596 -0.50340 -0.46493 -0.45840 -0.43400 -0.42300 -0.40400 -0.38455 -0.38041 -0.37501 -0.36949 -0.35913 -0.35216 -0.34026 -0.33542 -0.32372 -0.31614 -0.30747 -0.30366 -0.29875 -0.29673 -0.28662 -0.28040 -0.25719 -0.21710 -0.17900 -0.15672 -0.04026 -0.00861 0.02245 0.03316 0.08417 0.08532 0.09656 0.10857 0.11361 0.11557 0.12764 0.13036 0.13898 0.14974 0.15569 0.15841 0.16359 0.16778 0.17246 0.17882 0.18308 0.19056 0.19765 0.20272 0.21928 0.22287 0.23302 0.23751 0.24481 0.25827 0.26272 0.27223 0.27400 0.28381 0.29256 0.30276 0.30825 0.31450 0.33426 0.34204 0.35201 0.35912 0.36413 0.37510 0.38340 0.38896 0.39530 0.40473 0.41149 0.41544 0.42328 0.42545 0.43147 0.44267 0.45441 0.45936 0.46900 0.48730 0.49569 0.53057 0.54043 0.55200 0.55891 0.57213 0.58024 0.60606 0.62030 0.63741 0.64920 0.67279 0.68953 0.70992 0.71531 0.72265 0.81589 0.83023 0.86328 0.87879 0.90143 0.92093 0.93386 0.94190 0.94918 0.97090 0.99008 1.01642 1.02755 1.04278 1.05753 1.07109 1.08330 1.11156 1.11426 1.11884 1.13926 1.15263 1.17740 1.18324 1.19333 1.21223 1.22870 1.25122 1.29221 1.33108 1.42531 1.43995 1.49832 1.70140 22.31912 22.49781 22.54296 22.59223 22.59802 22.62654 22.64222 22.66721 22.68719 22.70605 22.75820 22.79663 31.52046 41.51979 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 N C C 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 -0.480447 -0.682713 -0.549099 0.261220 -0.352433 0.037569 0.222457 -0.823932 -0.682723 0.264194 -0.366809 -0.412567 -0.292552 -0.215397 0.221983 0.191887 0.211559 0.206280 0.262045 0.218536 0.223459 0.222767 0.213861 0.206010 0.243063 0.210288 0.223954 0.219521 0.353519 0.290217 0.354284 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N C C C C C C C C C C C C -0.126929 -0.038212 -0.135230 0.261220 0.065406 0.037569 0.222457 -0.119892 -0.040085 0.264194 -0.123746 -0.202279 -0.068599 0.004125 0.00000 -8.70367404e-01 3.52434529e-01 -1.89671694e-01 2.06261322e+02 1.45875855e+00 1.48802854e+02 -5.87528718e+00 -6.77501383e+00 8.79217003e+01 -14.5310 -4.4527 -0.0006 -0.0005 0.0001 6.5566 41.4992 49.1533 63.4541 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 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