Gaussian 09 GINC-KIMIK2072 CBGUSER 000278165 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 277.57379999999984 0 1 AuxInfo=1/0/N:18,19,15,12,14,16,17,13,9,11,10,1,8,4,5,6,7,2,3/E:(1,2)(6,7)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1/rA:29ClOOO1O1O1O1NC3CC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s6s7;;s2s3s9;s1s9;s9;s8;s11s13;s12s13;s2s4;s3s5;s16;s17;s10;s12;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30451.inp" -scrdir="/scratch/" chk=000278165.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 000278165 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 35 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 2 2 3 3 4 5 6 7 8 9 9 9 10 11 12 12 13 13 14 15 16 17 18 18 18 19 19 19 11 10 16 10 17 16 17 8 8 13 10 11 12 20 14 15 21 14 15 22 23 18 19 24 25 26 27 28 29 1.7108 1.4371 1.3976 1.448 1.3958 1.2026 1.2039 1.2189 1.2185 1.4877 1.5088 1.4049 1.401 1.1133 1.3968 1.397 1.0936 1.4007 1.4017 1.0974 1.0965 1.4838 1.4829 1.1023 1.103 1.1043 1.1035 1.104 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 7 10 10 11 2 2 2 3 3 9 1 1 9 9 9 15 8 8 14 11 11 13 12 12 13 2 2 4 3 3 5 16 16 16 24 24 25 17 17 17 27 27 28 2 3 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 17 7 13 13 11 12 12 3 9 20 9 20 20 9 14 14 15 21 21 14 15 15 13 22 22 13 23 23 4 18 18 5 19 19 24 25 26 25 26 26 27 28 29 28 29 29 119.4624 118.5405 125.2417 117.3162 117.4421 120.8095 119.6392 119.5498 103.3716 105.3314 111.6524 108.0399 110.8204 116.6602 119.521 119.2414 121.2373 120.1871 120.2349 119.5773 119.0164 119.2275 121.7561 118.0834 121.3321 120.5845 119.1857 120.856 119.9583 121.2263 107.7072 131.0592 120.6732 108.2363 131.0743 110.9816 110.7016 112.4983 107.1894 107.835 107.4069 110.5974 112.4721 111.0381 107.3672 107.1628 107.9773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 10 10 17 17 17 10 10 6 6 7 7 11 11 11 12 12 12 10 10 12 12 10 10 11 11 1 1 9 9 9 9 21 21 8 8 15 15 8 8 14 14 2 2 2 4 4 4 3 3 3 5 5 5 2 2 2 2 2 3 3 3 3 3 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 10 10 10 16 16 10 10 10 17 17 13 13 13 13 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 3 9 20 4 18 2 9 20 5 19 14 15 14 15 2 3 20 2 3 20 1 14 1 14 15 21 15 21 13 22 13 22 13 23 13 23 11 22 11 22 12 23 12 23 24 25 26 24 25 26 27 28 29 27 28 29 84.8372 -161.8829 -34.3357 4.1023 -176.7702 -135.5641 113.1367 -15.8187 -7.2096 174.101 179.7 -0.3473 -0.2678 179.6849 -55.9216 54.0459 179.6237 124.5222 -125.5103 0.0675 -0.0275 -179.8271 179.5291 -0.2705 179.7586 0.0612 0.1967 -179.5006 -179.6794 0.2833 0.1208 -179.9165 0.0203 -179.9573 179.7197 -0.258 -179.9455 0.0915 0.1031 -179.8599 179.8749 -0.1472 -0.1738 179.8041 -121.3395 119.7601 -0.4165 57.6711 -61.2294 178.594 -112.6001 7.4357 128.5639 68.8952 -171.069 -49.9408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 174 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= 9591 NPrTT= 49256 LenC2= 8320 LenP2D= 26664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.27D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00064 0.00510 0.00531 0.00639 0.01060 0.01493 0.01635 0.01924 0.02045 0.02078 0.02089 0.02102 0.02104 0.02107 0.02209 0.02532 0.03435 0.04758 0.05274 0.07192 0.07447 0.07578 0.07706 0.08159 0.09615 0.09849 0.15188 0.15354 0.15932 0.15995 0.16002 0.16011 0.16096 0.16214 0.16464 0.16672 0.18952 0.20411 0.22051 0.22180 0.23533 0.24564 0.24893 0.25003 0.25016 0.25057 0.25122 0.25242 0.26014 0.26342 0.27932 0.29876 0.30241 0.32313 0.33051 0.33125 0.33230 0.33308 0.33388 0.33488 0.33546 0.34047 0.34079 0.34206 0.34330 0.34432 0.35018 0.40900 0.41725 0.43316 0.43506 0.44901 0.45581 0.45806 0.47487 0.52003 0.78513 0.95987 1.00101 1.02681 RFO step: Lambda=-8.73644550D-09. 1 2 0.00082818 0.00000078 0.00000076 0.00000003 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 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 3.42343 2.75198 2.69416 2.80809 2.67974 2.35243 2.35813 2.43698 2.43725 2.81300 2.85720 2.68317 2.67999 2.08847 2.65618 2.65923 2.06871 2.66414 2.66275 2.06458 2.06391 2.84768 2.84928 2.07717 2.08760 2.08354 2.08840 2.08235 2.07770 2.01798 2.01323 2.17134 2.05393 2.05792 2.17462 2.04699 2.06142 1.85553 1.90721 1.93039 1.94597 1.87686 1.94582 2.12442 2.03823 2.12049 2.12620 2.06940 2.08751 2.06776 2.08041 2.13501 2.06453 2.12531 2.09335 2.05858 2.13107 2.09353 2.13626 1.91229 2.23459 2.13964 1.91997 2.22357 1.91746 1.90972 1.92875 1.90957 1.92705 1.87063 1.90602 1.93159 1.91635 1.87695 1.90206 1.93012 1.33797 -2.84291 -0.69449 0.04795 -3.08422 -2.49146 1.71464 -0.42340 -0.13134 3.00803 -3.14151 -0.00338 0.00110 3.13923 -0.96176 1.08429 -3.10098 2.19911 -2.03803 0.05989 -0.00914 -3.13926 3.11303 -0.01708 3.13827 0.00904 0.01466 -3.11457 -3.12333 0.01588 0.00733 -3.13665 -0.00257 3.14107 3.12653 -0.01301 -3.13967 0.00427 0.00550 -3.13375 3.13736 -0.00623 -0.00783 3.13176 -2.98110 1.20536 -0.85047 0.17060 -1.92613 2.30123 -1.32847 0.73452 2.87016 1.81076 -2.40944 -0.27380 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00002 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 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00007 -0.00001 -0.00008 0.00005 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 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00005 0.00000 0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00002 -0.00006 0.00004 -0.00002 -0.00002 0.00003 -0.00007 0.00001 0.00006 0.00007 -0.00004 -0.00003 -0.00004 0.00008 -0.00004 0.00004 0.00006 0.00002 -0.00009 -0.00011 0.00003 0.00007 0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00004 0.00000 -0.00013 -0.00013 -0.00009 0.00003 -0.00009 0.00011 -0.00001 0.00005 0.00004 -0.00002 -0.00003 -0.00009 -0.00008 0.00002 0.00004 0.00003 0.00000 0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 0.00002 0.00109 0.00120 0.00112 0.00108 0.00119 0.00111 0.00212 0.00209 0.00199 0.00215 0.00211 0.00202 0.00001 0.00007 -0.00007 -0.00007 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00005 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00005 -0.00004 -0.00006 0.00009 0.00004 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00003 -0.00001 0.00006 -0.00006 0.00000 -0.00006 0.00000 0.00005 -0.00008 0.00002 0.00008 0.00003 0.00008 0.00003 -0.00003 -0.00017 0.00035 0.00038 0.00027 0.00015 0.00006 0.00004 0.00003 0.00000 0.00000 -0.00009 -0.00012 0.00001 -0.00009 -0.00012 0.00001 -0.00005 0.00000 -0.00004 0.00001 0.00002 0.00003 0.00002 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00003 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00012 -0.00019 -0.00021 -0.00026 -0.00034 -0.00035 -0.00015 -0.00029 -0.00017 -0.00024 -0.00038 -0.00026 0.00000 0.00014 -0.00008 -0.00016 0.00004 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00004 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00004 -0.00010 -0.00006 0.00013 0.00005 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 -0.00002 -0.00004 0.00006 -0.00005 0.00001 0.00003 -0.00001 -0.00004 0.00006 0.00001 -0.00005 0.00002 -0.00013 0.00010 0.00003 0.00006 0.00014 0.00005 -0.00012 -0.00028 0.00037 0.00044 0.00031 0.00011 0.00006 0.00002 0.00003 0.00000 0.00001 -0.00013 -0.00016 0.00001 -0.00022 -0.00025 -0.00008 -0.00002 -0.00009 0.00007 0.00000 0.00007 0.00008 -0.00001 0.00000 -0.00006 -0.00004 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00098 0.00101 0.00091 0.00081 0.00085 0.00075 0.00197 0.00180 0.00182 0.00191 0.00173 0.00176 3.42343 2.75212 2.69408 2.80793 2.67978 2.35246 2.35811 2.43699 2.43726 2.81298 2.85720 2.68317 2.67998 2.08847 2.65617 2.65923 2.06871 2.66413 2.66276 2.06458 2.06391 2.84770 2.84926 2.07718 2.08758 2.08354 2.08841 2.08236 2.07768 2.01794 2.01329 2.17133 2.05393 2.05792 2.17461 2.04700 2.06142 1.85550 1.90712 1.93033 1.94610 1.87691 1.94583 2.12439 2.03823 2.12051 2.12620 2.06941 2.08752 2.06775 2.08041 2.13502 2.06451 2.12532 2.09335 2.05859 2.13107 2.09353 2.13626 1.91234 2.23455 2.13962 1.91993 2.22363 1.91741 1.90973 1.92877 1.90957 1.92701 1.87069 1.90603 1.93154 1.91637 1.87682 1.90216 1.93016 1.33803 -2.84277 -0.69444 0.04782 -3.08449 -2.49108 1.71508 -0.42309 -0.13122 3.00808 -3.14149 -0.00334 0.00109 3.13924 -0.96189 1.08412 -3.10097 2.19889 -2.03828 0.05980 -0.00916 -3.13934 3.11310 -0.01708 3.13834 0.00912 0.01466 -3.11457 -3.12339 0.01583 0.00733 -3.13663 -0.00256 3.14108 3.12654 -0.01301 -3.13966 0.00426 0.00550 -3.13377 3.13735 -0.00624 -0.00783 3.13176 -2.98013 1.20636 -0.84956 0.17141 -1.92528 2.30198 -1.32650 0.73632 2.87198 1.81267 -2.40770 -0.27203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.004539 0.000828 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.266145e-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 2 2 3 3 4 5 6 7 8 9 9 9 10 11 12 12 13 13 14 15 16 17 18 18 18 19 19 19 11 10 16 10 17 16 17 8 8 13 10 11 12 20 14 15 21 14 15 22 23 18 19 24 25 26 27 28 29 1.8116 1.4563 1.4257 1.486 1.4181 1.2449 1.2479 1.2896 1.2897 1.4886 1.512 1.4199 1.4182 1.1052 1.4056 1.4072 1.0947 1.4098 1.4091 1.0925 1.0922 1.5069 1.5078 1.0992 1.1047 1.1026 1.1051 1.1019 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 6 6 7 10 10 11 2 2 2 3 3 9 1 1 9 9 9 15 8 8 14 11 11 13 12 12 13 2 2 4 3 3 5 16 16 16 24 24 25 17 17 17 27 27 28 2 3 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 17 7 13 13 11 12 12 3 9 20 9 20 20 9 14 14 15 21 21 14 15 15 13 22 22 13 23 23 4 18 18 5 19 19 24 25 26 25 26 26 27 28 29 28 29 29 115.6219 115.3498 124.4085 117.6814 117.91 124.5967 117.2836 118.1109 106.3143 109.2754 110.6035 111.4957 107.5361 111.4872 121.7201 116.7818 121.495 121.8224 118.5681 119.6057 118.4739 119.1988 122.3271 118.2889 121.7711 119.9399 117.9482 122.1013 119.9504 122.3988 109.5663 128.0323 122.5925 110.0061 127.4013 109.8622 109.4187 110.5091 109.4105 110.4118 107.1791 109.2069 110.6719 109.7986 107.5411 108.9798 110.588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 10 10 17 17 17 10 10 6 6 7 7 11 11 11 12 12 12 10 10 12 12 10 10 11 11 1 1 9 9 9 9 21 21 8 8 15 15 8 8 14 14 2 2 2 4 4 4 3 3 3 5 5 2 2 2 2 2 3 3 3 3 3 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 10 10 10 16 16 10 10 10 17 17 13 13 13 13 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 3 9 20 4 18 2 9 20 5 19 14 15 14 15 2 3 20 2 3 20 1 14 1 14 15 21 15 21 13 22 13 22 13 23 13 23 11 22 11 22 12 23 12 23 24 25 26 24 25 26 27 28 29 27 28 76.6599 -162.8867 -39.7913 2.7472 -176.7125 -142.7499 98.2416 -24.2589 -7.5251 172.3473 -179.9953 -0.1934 0.0628 179.8647 -55.1047 62.1251 -177.673 125.9996 -116.7707 3.4312 -0.5237 -179.8661 178.3637 -0.9787 179.8096 0.5181 0.8401 -178.4514 -178.9535 0.9097 0.4199 -179.7169 -0.1471 179.97 179.1372 -0.7456 -179.8898 0.2444 0.315 -179.5509 179.7576 -0.357 -0.4486 179.4369 -170.8047 69.0618 -48.7283 9.7745 -110.359 131.8509 -76.1158 42.0849 164.448 103.7489 -138.0505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 277.57379999999984 AuxInfo=1/0/N:18,19,15,12,14,16,17,13,9,11,10,1,8,4,5,6,7,2,3/E:(1,2)(6,7)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1/rA:29ClOOO1O1O1O1NC3CC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s6s7;;s2s3s9;s1s9;s9;s8;s11s13;s12s13;s2s4;s3s5;s16;s17;s10;s12;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.845227 0.000000 2.853313 2.263732 0.000000 4.912546 2.267662 3.202673 0.000000 5.033102 3.899075 2.261043 3.746244 0.000000 6.244895 7.068391 7.132699 8.928764 7.843168 0.000000 5.235600 6.837399 6.893484 8.972374 8.130280 2.164379 0.000000 5.172736 6.320926 6.381372 8.330068 7.383583 1.218886 1.218525 0.000000 2.696121 2.342698 2.392945 4.146973 3.641598 4.949536 4.956063 4.272675 0.000000 3.026786 1.437108 1.448002 2.738228 2.715985 6.428520 6.438538 5.781413 1.508765 0.000000 1.710775 2.882014 2.926728 5.018483 4.646335 4.714006 4.127093 3.761066 1.404898 2.534054 0.000000 3.995817 3.461355 3.514044 4.937290 4.055378 4.130799 4.729607 3.772580 1.400973 2.515897 2.424426 0.000000 3.975966 4.879389 4.938010 6.861423 6.000801 2.315859 2.317091 1.487697 2.784987 4.293734 2.399015 2.413736 0.000000 2.685597 4.190547 4.242009 6.345835 5.756329 3.572120 2.732477 2.489363 2.441334 3.823947 1.396806 2.820303 1.400742 0.000000 4.507060 4.605444 4.663283 6.276435 5.279360 2.735081 3.575543 2.492887 2.425380 3.803247 2.796319 1.396980 1.401714 2.448186 0.000000 4.027359 1.397649 3.034078 1.202571 4.248368 8.371166 8.210470 7.673903 3.651268 2.448376 4.276650 4.621215 6.235697 5.583379 5.849024 0.000000 4.151950 3.449004 1.395807 3.637570 1.203944 7.857772 7.818708 7.226773 3.407541 2.444647 4.113762 4.195863 5.825200 5.311697 5.369559 3.896322 0.000000 4.362389 2.327369 4.202748 2.447852 5.683197 9.030370 8.644335 8.253535 4.621815 3.691544 4.917758 5.650958 6.906068 6.117495 6.722585 1.483810 5.199855 0.000000 4.541535 4.444790 2.332999 4.591156 2.448410 8.821292 8.525908 8.092832 4.555929 3.698279 4.922618 5.472088 6.764190 6.068909 6.521189 4.794545 1.482941 5.899350 0.000000 4.140052 2.117882 2.117112 2.458831 2.315812 6.831710 7.150455 6.355040 2.241253 1.113312 3.505453 2.710305 4.892628 4.680335 4.104844 2.626769 2.536577 4.041338 3.965680 0.000000 4.864226 3.759639 3.801276 4.747825 3.774893 4.794530 5.693053 4.648741 2.168370 2.722593 3.419000 1.093647 3.405332 3.913934 2.157743 4.677568 4.215580 5.844101 5.616741 2.449050 0.000000 2.857633 4.909768 4.956130 7.131460 6.632661 3.912170 2.431436 2.704280 3.441185 4.712211 2.179304 3.917619 2.174964 1.097358 3.440599 6.276418 6.059494 6.631344 6.626227 5.650184 5.011236 0.000000 5.603452 5.534875 5.591982 7.029477 5.894381 2.424629 3.905952 2.698258 3.424636 4.688292 3.892701 2.173731 2.168443 3.435294 1.096496 6.698142 6.155135 7.604853 7.353547 4.799405 2.499197 4.336380 0.000000 5.315397 3.092572 5.103023 2.829081 6.359516 9.460140 9.215599 8.769301 5.278450 4.395684 5.685004 6.128720 7.462380 6.806077 7.180772 2.141973 6.031933 1.102292 6.835695 4.554332 6.206782 7.358487 7.970868 0.000000 4.757047 3.079882 4.543252 2.842724 6.025531 9.930931 9.416097 9.095330 5.395290 4.355050 5.595849 6.524376 7.739804 6.838592 7.620702 2.139025 5.425822 1.103006 5.875353 4.725320 6.730047 7.269003 8.542991 1.774910 0.000000 3.756537 2.352175 4.323145 3.314051 6.098200 8.470312 7.901192 7.622861 4.388701 3.785957 4.401870 5.470734 6.358635 5.477884 6.372391 2.162242 5.513222 1.104330 6.180739 4.370207 5.852031 5.868655 7.300382 1.783326 1.779033 0.000000 5.312261 4.863019 3.033780 4.525039 2.881488 9.833938 9.560915 9.113908 5.376156 4.300856 5.817524 6.304018 7.748704 7.037158 7.443389 4.901727 2.137369 5.953473 1.103541 4.421050 6.342704 7.598983 8.262460 6.842667 5.773157 6.390199 0.000000 3.877580 4.329336 2.366375 4.839430 3.310870 8.726258 8.164663 7.877568 4.525381 3.812779 4.581364 5.620890 6.588639 5.702308 6.569090 4.786936 2.160872 5.684070 1.103963 4.354864 5.959556 6.105319 7.495991 6.707122 5.591491 5.811442 1.778716 0.000000 5.202088 5.367802 3.142879 5.579308 2.794193 8.914129 8.676411 8.244035 5.091260 4.447444 5.429938 5.841065 7.011472 6.419694 6.768682 5.818194 2.141906 6.963725 1.102283 4.656720 5.968812 6.953961 7.522189 7.892374 6.971704 7.206965 1.775029 1.784634 0.000000 0.5636577 0.1915125 0.1795915 -18.78269 -18.77920 -14.23373 -10.04953 -10.04749 -10.04064 -9.99399 -9.98577 -9.96076 -9.95244 -9.94886 -9.94747 -9.91977 -9.91857 -9.20396 -7.02968 -7.01594 -7.01450 -1.18538 -1.06515 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0.60458 0.61814 0.62120 0.64564 0.64947 0.66299 0.66680 0.67435 0.68802 0.70548 0.71888 0.72750 0.75422 0.75898 0.76784 0.80795 0.82074 0.82777 0.83737 0.85395 0.86339 0.87661 0.88436 0.88759 0.90644 0.91093 0.93092 0.94741 0.98045 1.02010 1.02952 1.04290 1.04917 1.06882 1.09639 1.11586 1.12563 1.17544 1.17885 1.19497 1.24112 1.28382 1.31309 1.33032 1.35602 1.42706 1.55941 1.59257 1.63159 1.66278 1.79685 1.82924 5.88087 5.89704 5.94757 8.91607 22.25507 22.34771 22.37331 22.49052 22.54578 22.55172 22.59894 22.60159 22.63574 22.69155 22.76213 31.32313 41.45813 41.47956 41.49811 41.51614 41.53873 41.58528 217.84300 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 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0.36632 0.65176 0.94340 -0.14499 -0.14417 -0.58236 -0.01667 0.21941 0.01852 -0.07349 0.03550 -0.01450 0.02314 0.02279 -0.12356 -0.10877 -0.00890 -0.02962 0.00762 0.00658 0.01374 -0.02474 -0.02775 0.06799 -0.08281 0.00304 0.00062 0.01161 0.07938 -0.09960 0.00716 -0.00124 0.00096 0.00157 -0.00070 -0.00176 -0.01117 0.01567 0.00808 0.00053 -0.00493 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22402 0.97476 1.00887 1.09508 0.91515 1.79717 1.80194 1.78980 0.22706 0.22726 0.22784 0.86063 0.91441 0.76538 0.78494 0.93292 0.64289 1.13238 0.85923 0.95234 0.87922 1.07414 1.12476 1.24318 0.22613 0.32038 0.43403 1.13239 0.85922 0.95375 0.87945 1.22339 1.03419 1.17992 0.43634 0.17419 0.36419 1.13246 0.85921 0.97573 0.83309 1.22226 1.14779 1.04220 0.37023 0.31252 0.29511 1.13245 0.85922 0.97547 0.83116 1.06419 1.25654 1.09199 0.36890 0.41343 0.20152 1.13260 0.85892 0.98312 0.90655 1.23941 1.05850 1.05078 0.34940 0.35303 0.24403 1.13260 0.85892 0.98303 0.90596 1.31924 1.03639 0.99368 0.39670 0.33983 0.20942 1.15950 0.83052 0.90158 0.55733 1.03074 0.98397 0.96882 0.19107 0.28040 0.05599 1.17432 0.81384 0.75834 0.35192 0.90442 0.79657 0.91395 -0.15128 0.16658 -0.41382 1.17446 0.81393 0.75372 0.65565 0.88865 0.71496 0.91075 0.07504 0.01355 0.22925 1.17432 0.81378 0.74299 0.70455 0.91466 0.83671 0.85975 0.05366 0.23076 -0.03876 1.17436 0.81398 0.75236 0.57931 0.92373 0.76827 0.93584 0.10275 0.22859 0.17058 1.17438 0.81394 0.76960 0.36498 0.78498 0.84420 0.95368 -0.04091 0.19879 -0.24358 1.17433 0.81396 0.75062 0.55484 0.90911 0.77564 0.94893 0.08381 0.20041 0.16936 1.17435 0.81403 0.75274 0.56173 0.93934 0.76066 0.92961 0.13312 0.20414 0.11465 1.17461 0.81399 0.81697 0.18594 0.78993 0.88259 0.79337 0.08067 0.04069 0.10601 1.17461 0.81398 0.81695 0.18219 0.74394 0.80955 0.91262 0.13304 0.05598 0.04422 1.17413 0.81435 0.72685 0.71498 0.95437 0.88299 0.92675 0.22259 0.15798 0.20164 1.17413 0.81436 0.72699 0.71221 0.93569 0.93270 0.89581 0.21426 0.19849 0.16954 0.49875 0.19268 0.51278 0.22586 0.50078 0.19380 0.50507 0.20603 0.50252 0.24605 0.50197 0.24641 0.50317 0.22794 0.50116 0.24190 0.50341 0.23039 0.50288 0.24709 -3.5119 0.5209 -1.3795 3.8089 -139.7130 -107.7394 -114.7905 -9.2119 11.8913 7.1178 -18.9654 13.0083 5.9571 -9.2119 11.8913 7.1178 -137.4448 -14.0586 32.7339 -27.2067 -15.7458 -36.4009 12.5153 -4.3551 -18.1331 -15.0066 -6315.9658 -1438.0405 -940.5467 -494.1879 128.5008 -305.2219 122.5325 -2.6266 33.1662 -1014.6587 -1128.2082 -436.5421 54.9591 50.5959 -114.3196 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 0 277.57379999999984 AuxInfo=1/0/N:18,19,15,12,14,16,17,13,9,11,10,1,8,4,5,6,7,2,3/E:(1,2)(6,7)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1/rA:29ClOOO1O1O1O1NC3CC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s6s7;;s2s3s9;s1s9;s9;s8;s11s13;s12s13;s2s4;s3s5;s16;s17;s10;s12;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.124190 0.000000 3.282720 2.354707 0.000000 5.259901 2.341818 3.077624 0.000000 5.345700 4.033585 2.339747 3.827869 0.000000 6.387386 7.268291 7.293594 9.032564 7.382426 0.000000 5.276197 7.048064 7.127853 9.152954 7.863466 2.281718 0.000000 5.231736 6.477930 6.530315 8.424128 6.982814 1.289594 1.289738 0.000000 2.828915 2.420846 2.478046 4.186326 3.461466 5.039430 5.033593 4.304208 0.000000 3.244440 1.456284 1.485975 2.735589 2.746416 6.502514 6.529434 5.813988 1.511964 0.000000 1.811601 3.041588 3.156186 5.169450 4.584344 4.795740 4.171074 3.773982 1.419874 2.596145 0.000000 4.127739 3.535454 3.520744 4.921952 3.616112 4.182315 4.795651 3.778239 1.418190 2.502625 2.434109 0.000000 4.064928 5.030631 5.081863 6.949394 5.639532 2.379595 2.382561 1.488573 2.815675 4.325546 2.416907 2.413362 0.000000 2.748150 4.362538 4.459435 6.495649 5.575311 3.645112 2.766205 2.490868 2.465154 3.878798 1.405588 2.822972 1.409800 0.000000 4.640228 4.729029 4.730639 6.300908 4.800695 2.776460 3.652711 2.499564 2.469027 3.819671 2.829833 1.407206 1.409069 2.469329 0.000000 4.372580 1.425686 3.006916 1.244853 4.374618 8.564923 8.456445 7.843788 3.716315 2.439051 4.459730 4.659643 6.391576 5.785023 5.946344 0.000000 4.564939 3.564836 1.418055 3.563252 1.247866 7.705988 7.822603 7.107848 3.338497 2.454255 4.204470 3.952534 5.717100 5.344714 5.147736 3.937794 0.000000 4.809043 2.396331 4.270481 2.476288 5.862774 9.429956 9.103458 8.629829 4.796920 3.743954 5.244853 5.814349 7.247670 6.502632 6.980295 1.506928 5.327697 0.000000 5.186262 4.633717 2.397340 4.434400 2.473090 8.864712 8.784405 8.198216 4.629396 3.766615 5.226343 5.355972 6.867321 6.346834 6.456597 4.844256 1.507774 6.070970 0.000000 4.341418 2.115393 2.102183 2.452953 2.314002 6.758313 7.128384 6.259064 2.175220 1.105172 3.498592 2.578243 4.801660 4.639563 3.985185 2.595960 2.485220 4.041051 3.927927 0.000000 4.993905 3.770558 3.695743 4.634128 3.201757 4.847090 5.770069 4.663776 2.166679 2.662378 3.422844 1.094716 3.410031 3.917537 2.168115 4.625400 3.839100 5.897404 5.316219 2.261874 0.000000 2.880672 5.100431 5.217406 7.325170 6.513697 3.969164 2.422188 2.689211 3.462681 4.779875 2.187787 3.915282 2.172235 1.092528 3.450334 6.521063 6.163959 7.079883 7.016575 5.628055 5.009863 0.000000 5.731561 5.644955 5.620384 7.019650 5.319325 2.440969 3.983144 2.703691 3.467019 4.694913 3.921751 2.192388 2.171398 3.450192 1.092176 6.771003 5.860787 7.838320 7.188938 4.664261 2.528598 4.337649 0.000000 5.886411 3.342849 5.031223 2.653436 6.384771 10.373193 10.149632 9.628769 5.732471 4.568313 6.291285 6.655444 8.238069 7.556531 7.870219 2.145834 5.917635 1.099190 6.585224 4.669027 6.602084 8.164192 8.669273 0.000000 4.448867 2.723990 4.292673 3.119859 6.180556 9.728634 9.159180 8.817267 5.055004 4.061490 5.259197 6.242940 7.453800 6.530709 7.360569 2.144330 5.442564 1.104710 5.971203 4.577756 6.463826 6.975678 8.301195 1.798805 0.000000 4.786600 2.580888 4.797310 3.233505 6.389217 9.012628 8.666737 8.225251 4.761405 3.994949 5.103258 5.694470 6.925190 6.220879 6.725244 2.156546 5.945139 1.102562 6.833392 4.328564 5.856500 6.757181 7.558757 1.808097 1.776381 0.000000 5.603484 4.689312 2.783936 4.070468 3.078431 9.744573 9.626500 9.049908 5.212368 4.101752 5.841590 6.033211 7.665502 7.071746 7.234419 4.588702 2.142676 5.698805 1.105133 4.209385 5.931514 7.732521 7.991225 6.068404 5.564529 6.584335 0.000000 4.665747 4.780192 2.544186 5.010891 3.257818 8.752322 8.410399 7.972621 4.664114 4.010543 4.957937 5.541837 6.700586 6.019164 6.516203 5.178193 2.158861 6.268334 1.101931 4.439983 5.712631 6.544608 7.331860 6.892201 5.998824 6.982496 1.780344 0.000000 6.113639 5.591285 3.331120 5.248007 2.652918 9.180449 9.259612 8.621103 5.331564 4.584027 5.987160 5.843671 7.363009 6.990761 6.867097 5.788072 2.145981 7.073985 1.099473 4.583966 5.699730 7.681704 7.481624 7.538023 7.031180 7.834024 1.794581 1.809740 0.000000 0.5264817 0.1866900 0.1713857 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= 210 210 210 210 210 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 9591 NPrTT= 49256 LenC2= 8262 LenP2D= 26383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.74D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 210 210 210 210 210 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1389.49520100421 -1388.86805118810 0.627149816109 -1387.09083863253 1.777212555570 -1389.76447412989 -2.673635497357 -1389.97383819781 -0.209364067919 -1389.96475570839 0.009082489423 -1389.97223258505 -0.007476876664 -1390.01620276446 -0.043970179415 -1390.01674764573 -0.000544881269 -1390.01680115517 -0.000053509438 -1390.01681062287 -0.000009467702 -1390.01673169715 0.000078925723 -1390.01672815120 0.000003545950 -1390.01673263902 -0.000004487823 -1390.01673250842 0.000000130600 -1390.01673277323 -0.000000264807 -1390.01673284234 -0.000000069110 -1390.01673284625 -0.000000003906 -1390.01673284639 -0.000000000145 -1390.01673284641 -0.000000000017 -1390.01673285 20 1.386135608877e+03 -6.445007493594e+03 2.081961978284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38168993e+00 2.04918918e-01 -5.42720306e-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 17 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.017410347 0.008190609 -0.048129651 0.011056541 0.017725234 -0.001679212 -0.004274027 -0.001228418 -0.013311540 -0.043513795 -0.037508675 0.040910053 -0.001501130 -0.027638265 0.064276006 0.051576799 -0.010794290 0.080623597 0.032644964 0.023961672 -0.088312348 -0.070530924 -0.011025096 0.006297623 -0.007914815 -0.004376830 0.014226379 0.003152120 0.003466727 0.001944006 0.017000216 -0.002503254 0.021812187 -0.000848799 -0.001514410 0.004436901 -0.008139980 -0.001636684 0.001995635 0.006926575 0.002658575 -0.007229866 0.011943100 -0.000991804 0.011793594 0.033970313 0.027271570 -0.029208224 0.002872479 0.018407853 -0.044833102 -0.007555527 0.019099252 -0.010638237 -0.007015312 -0.013812669 -0.017242102 0.004993788 -0.000415211 -0.003749598 -0.001401511 -0.000261688 -0.000086075 -0.000585329 -0.000721136 0.002939001 -0.000205816 0.000631090 -0.002749939 -0.002137730 -0.000842444 0.002020969 -0.002293884 -0.001342891 0.001306730 -0.000371010 -0.004174450 0.003063787 -0.000861020 -0.000683215 0.002349597 0.000789514 0.001417472 0.004487461 -0.000365455 -0.001358626 0.002686368 0.088312348 0.022726611 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1390.05180525451 -1390.05187522059 -0.000069966082 -1390.05186484017 0.000010380422 -1390.05186058315 0.000004257023 -1390.05186527140 -0.000004688251 -1390.05186499909 0.000000272313 -1390.05186539368 -0.000000394592 -1390.05186548557 -0.000000091895 -1390.05186548572 -0.000000000144 -1390.05186548585 -0.000000000130 -1390.05186548580 0.000000000047 -1390.05186549 11 1.384728520734e+03 -6.369179072780e+03 2.044934251013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V -100.726494 -18.831609 -18.827239 -18.815801 -18.815750 -18.788826 -18.783366 -14.226558 -10.056499 -10.052456 -10.046034 -10.007425 -9.998272 -9.973082 -9.960815 -9.957021 -9.956270 -9.926058 -9.921877 -9.205467 -7.031686 -7.017506 -7.016603 -1.125613 -1.048447 -1.020921 -0.970675 -0.969394 -0.943930 -0.853603 -0.803783 -0.771630 -0.728979 -0.711553 -0.704565 -0.684139 -0.632124 -0.600113 -0.561519 -0.557430 -0.534757 -0.514079 -0.490758 -0.484034 -0.471015 -0.459559 -0.454187 -0.442794 -0.437946 -0.434033 -0.427251 -0.425054 -0.422026 -0.408759 -0.392478 -0.389289 -0.380218 -0.376087 -0.360072 -0.359342 -0.348102 -0.347645 -0.327352 -0.320533 -0.300014 -0.290839 -0.283929 -0.281909 -0.275166 -0.270609 -0.255274 -0.253689 -0.253120 -0.248165 -0.154966 -0.084577 -0.079502 -0.069644 -0.064821 -0.040464 0.036918 0.044341 0.048614 0.075907 0.081772 0.091303 0.100193 0.109574 0.113244 0.121185 0.128550 0.129484 0.133854 0.145406 0.148757 0.149443 0.157773 0.162542 0.167064 0.169398 0.186355 0.186933 0.213304 0.223867 0.232278 0.239485 0.242281 0.243546 0.250130 0.252521 0.259410 0.269440 0.281978 0.289181 0.303527 0.306039 0.309264 0.316968 0.331584 0.341653 0.349686 0.353559 0.361099 0.364302 0.369155 0.384141 0.390230 0.392256 0.409016 0.428383 0.437768 0.448777 0.461781 0.479717 0.486623 0.499184 0.517003 0.520466 0.525812 0.528919 0.548941 0.574851 0.589699 0.594401 0.608438 0.622147 0.634419 0.646277 0.652783 0.664429 0.672775 0.678650 0.692891 0.714970 0.721986 0.738180 0.770428 0.772436 0.807017 0.816947 0.821713 0.836432 0.847006 0.865078 0.868303 0.879401 0.886705 0.903090 0.913100 0.934084 0.950566 0.982410 1.012733 1.022899 1.044385 1.051746 1.071950 1.077733 1.088320 1.102377 1.144753 1.167633 1.185765 1.246966 1.258711 1.298821 1.319911 1.369138 1.426544 1.531773 1.584859 1.644799 1.646419 1.735379 1.816646 5.867724 5.893110 5.919367 8.852860 22.250601 22.340347 22.363316 22.479156 22.537570 22.549791 22.589323 22.593909 22.621897 22.671432 22.738144 31.326211 41.433705 41.467408 41.495141 41.502733 41.531298 41.541656 217.763963 137.016789 29.114836 29.115043 29.116551 29.116860 29.116849 29.116930 22.046788 15.958042 15.958131 15.959484 15.955222 15.954508 15.953553 15.952999 15.954076 15.953944 15.954671 15.954782 21.398234 20.478540 20.497605 20.498280 2.500670 2.402404 2.551867 2.819770 2.765266 2.895297 1.739111 2.339297 1.889072 1.720981 2.085071 1.539444 1.776997 1.986494 1.538325 1.990491 2.027659 1.629458 1.773358 1.870232 1.707492 1.909122 1.844161 1.770216 2.175634 1.495651 1.359217 1.423047 1.979126 1.682785 1.808717 1.437323 1.336159 1.317221 1.266754 1.713390 1.620700 1.639583 2.102743 2.185932 1.724580 2.324807 2.200023 2.345006 2.294371 1.947795 2.398772 2.085351 2.337531 2.476569 2.470496 2.438100 1.560269 2.051076 2.217119 2.255631 2.764995 2.109797 2.724409 2.957219 1.872523 1.594267 1.438915 1.724150 1.636518 1.696051 1.529125 1.543648 1.587149 1.761235 1.887141 1.517620 1.582704 1.734599 1.587352 1.682376 1.796529 1.565261 2.474203 1.438104 1.468443 1.417784 1.503130 1.532830 1.432224 1.371140 1.450744 1.804696 1.754816 1.644832 1.608017 1.482309 1.806276 1.516298 1.741682 1.838375 2.270005 2.022548 1.836762 2.416691 2.207294 2.398025 1.837969 2.010256 1.834668 1.901361 2.170751 2.060854 2.278519 2.352126 2.219997 2.719579 2.870144 2.041268 2.637007 2.512087 2.132272 2.413562 3.165800 2.263836 2.687553 2.724314 2.568483 2.337846 2.637432 2.645300 2.475789 2.621054 2.584881 2.608960 2.674835 2.318146 2.717266 2.741305 2.572279 2.637180 2.389968 2.771902 2.932097 2.704644 2.731361 2.993460 2.759582 2.687120 2.686712 2.878156 2.817989 2.922514 2.896840 2.963495 2.963426 2.608947 2.790257 2.897536 2.682741 2.830051 2.841875 3.246878 2.699418 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22399 0.97506 1.00931 1.09625 0.92154 1.79879 1.80157 1.78685 0.22728 0.22758 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-0.746624 0.292804 0.264387 0.311863 0.294428 0.249658 0.259711 0.255668 0.260300 0.255135 0.249483 0.00000 -1.63680184e+00 2.75057097e-01 -4.23858381e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1603 0.6991 -1.0773 4.3541 -139.0277 -107.5402 -116.4542 -7.9689 8.8849 6.8426 -18.0203 13.4671 4.5531 -7.9689 8.8849 6.8426 -189.4432 -30.4324 47.9051 -41.8193 -13.7950 -24.8477 6.4318 -7.4800 -7.7007 -11.4343 -6614.2399 -1479.8656 -1002.6862 -440.4811 74.3584 -212.3046 164.4527 -3.1384 87.2710 -1026.9554 -1170.6118 -456.5554 65.6315 37.9853 -90.4479 0 -1390.0518655 7.223E-9 1.002E-5 -13.3976395,10.0124884,3.3851511,-5.9247112,6.6056951,5.087278 C01 [X(C11H10Cl1N1O6)] -1.6368018 0.2750571 -0.4238584 @ -0.000001337 0.000000650 0.000004567 -0.000030817 0.000017241 -0.000005799 -0.000006297 0.000004934 0.000023662 -0.000005700 -0.000006376 0.000013226 -0.000001345 0.000000040 0.000016514 0.000003075 -0.000003957 -0.000000311 0.000003210 -0.000001757 -0.000006530 -0.000009607 -0.000001223 -0.000000023 0.000000310 0.000003139 0.000003899 0.000015892 -0.000036554 0.000000020 0.000005294 -0.000004019 -0.000001411 0.000000697 0.000002863 -0.000001587 -0.000001052 -0.000000867 -0.000004767 0.000001118 -0.000000593 -0.000001021 -0.000001133 -0.000001453 -0.000000651 0.000030293 0.000000443 -0.000022275 0.000003797 0.000011405 -0.000029441 -0.000003746 -0.000000531 -0.000018424 0.000015992 -0.000020018 0.000009001 -0.000001717 0.000001357 0.000000154 0.000000597 -0.000001381 -0.000000801 0.000000131 -0.000001067 -0.000001733 0.000000699 -0.000001926 -0.000001736 0.000003752 0.000005978 0.000009705 0.000002552 0.000000965 0.000010726 0.000000426 0.000007176 0.000007609 -0.000007228 0.000008965 -0.000006145 -0.000010785 0.000008666 -0.000001376 -0.000007072 0.000007901 0.000004950 277.57379999999984 AuxInfo=1/0/N:18,19,15,12,14,16,17,13,9,11,10,1,8,4,5,6,7,2,3/E:(1,2)(6,7)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1/rA:29ClOOO1O1O1O1NC3CC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s6s7;;s2s3s9;s1s9;s9;s8;s11s13;s12s13;s2s4;s3s5;s16;s17;s10;s12;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000278165 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H10ClNO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.57379999999984 0 1 AuxInfo=1/0/N:18,19,15,12,14,16,17,13,9,11,10,1,8,4,5,6,7,2,3/E:(1,2)(6,7)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1/rA:29ClOOO1O1O1O1NC3CC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s6s7;;s2s3s9;s1s9;s9;s8;s11s13;s12s13;s2s4;s3s5;s16;s17;s10;s12;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31766.inp" -scrdir="/scratch/" chk=000278165-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 000278165 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 35 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000128 0.000031 0.117610 0.031996 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.637199e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1549.4644713201 218 508 218 74 74 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 0 277.57379999999984 AuxInfo=1/0/N:18,19,15,12,14,16,17,13,9,11,10,1,8,4,5,6,7,2,3/E:(1,2)(6,7)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1/rA:29ClOOO1O1O1O1NC3CC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s6s7;;s2s3s9;s1s9;s9;s8;s11s13;s12s13;s2s4;s3s5;s16;s17;s10;s12;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.124190 0.000000 3.282720 2.354707 0.000000 5.259901 2.341818 3.077625 0.000000 5.345700 4.033585 2.339747 3.827870 0.000000 6.387386 7.268291 7.293594 9.032564 7.382426 0.000000 5.276196 7.048064 7.127853 9.152954 7.863465 2.281717 0.000000 5.231735 6.477931 6.530315 8.424128 6.982813 1.289594 1.289737 0.000000 2.828915 2.420846 2.478046 4.186326 3.461466 5.039430 5.033593 4.304208 0.000000 3.244440 1.456284 1.485974 2.735590 2.746415 6.502514 6.529434 5.813988 1.511964 0.000000 1.811600 3.041589 3.156186 5.169451 4.584343 4.795740 4.171073 3.773982 1.419874 2.596145 0.000000 4.127738 3.535454 3.520743 4.921952 3.616111 4.182315 4.795650 3.778240 1.418189 2.502624 2.434108 0.000000 4.064928 5.030632 5.081862 6.949394 5.639532 2.379594 2.382560 1.488573 2.815675 4.325546 2.416908 2.413363 0.000000 2.748149 4.362538 4.459434 6.495649 5.575310 3.645111 2.766204 2.490868 2.465154 3.878798 1.405588 2.822972 1.409800 0.000000 4.640227 4.729030 4.730639 6.300909 4.800695 2.776459 3.652710 2.499563 2.469027 3.819671 2.829833 1.407206 1.409068 2.469328 0.000000 4.372580 1.425685 3.006917 1.244854 4.374619 8.564924 8.456445 7.843789 3.716315 2.439051 4.459731 4.659643 6.391576 5.785023 5.946345 0.000000 4.564939 3.564835 1.418055 3.563252 1.247866 7.705988 7.822603 7.107848 3.338497 2.454254 4.204470 3.952534 5.717101 5.344715 5.147737 3.937794 0.000000 4.809043 2.396331 4.270481 2.476288 5.862774 9.429957 9.103458 8.629830 4.796920 3.743955 5.244853 5.814350 7.247671 6.502633 6.980295 1.506927 5.327697 0.000000 5.186262 4.633717 2.397341 4.434400 2.473090 8.864712 8.784405 8.198216 4.629396 3.766615 5.226344 5.355972 6.867321 6.346834 6.456597 4.844257 1.507774 6.070970 0.000000 4.341417 2.115393 2.102182 2.452953 2.314002 6.758313 7.128384 6.259064 2.175219 1.105172 3.498592 2.578243 4.801660 4.639563 3.985185 2.595960 2.485220 4.041052 3.927926 0.000000 4.993904 3.770558 3.695743 4.634129 3.201757 4.847091 5.770069 4.663776 2.166679 2.662378 3.422844 1.094716 3.410031 3.917537 2.168116 4.625401 3.839100 5.897404 5.316219 2.261875 0.000000 2.880672 5.100431 5.217406 7.325171 6.513697 3.969164 2.422188 2.689211 3.462682 4.779875 2.187787 3.915282 2.172235 1.092528 3.450334 6.521063 6.163960 7.079883 7.016575 5.628055 5.009862 0.000000 5.731561 5.644956 5.620383 7.019651 5.319325 2.440969 3.983144 2.703691 3.467019 4.694914 3.921751 2.192388 2.171398 3.450191 1.092176 6.771004 5.860787 7.838321 7.188938 4.664262 2.528598 4.337649 0.000000 5.886411 3.342849 5.031224 2.653436 6.384772 10.373193 10.149632 9.628770 5.732471 4.568313 6.291285 6.655445 8.238070 7.556532 7.870219 2.145834 5.917635 1.099190 6.585224 4.669028 6.602085 8.164193 8.669274 0.000000 4.448868 2.723989 4.292673 3.119858 6.180556 9.728634 9.159180 8.817268 5.055003 4.061490 5.259197 6.242940 7.453800 6.530709 7.360569 2.144328 5.442564 1.104710 5.971203 4.577755 6.463826 6.975679 8.301195 1.798805 0.000000 4.786600 2.580888 4.797311 3.233506 6.389217 9.012628 8.666737 8.225251 4.761405 3.994949 5.103259 5.694471 6.925191 6.220880 6.725244 2.156546 5.945140 1.102562 6.833392 4.328564 5.856500 6.757182 7.558758 1.808098 1.776380 0.000000 5.603484 4.689311 2.783936 4.070468 3.078431 9.744573 9.626500 9.049909 5.212368 4.101751 5.841590 6.033211 7.665502 7.071747 7.234419 4.588702 2.142675 5.698805 1.105133 4.209384 5.931514 7.732521 7.991225 6.068404 5.564529 6.584335 0.000000 4.665746 4.780192 2.544186 5.010891 3.257818 8.752322 8.410398 7.972621 4.664114 4.010542 4.957936 5.541837 6.700586 6.019164 6.516203 5.178193 2.158861 6.268334 1.101931 4.439982 5.712630 6.544608 7.331860 6.892201 5.998824 6.982495 1.780344 0.000000 6.113639 5.591285 3.331120 5.248007 2.652919 9.180449 9.259611 8.621104 5.331564 4.584027 5.987160 5.843671 7.363009 6.990761 6.867097 5.788073 2.145981 7.073985 1.099472 4.583966 5.699730 7.681704 7.481624 7.538024 7.031180 7.834024 1.794582 1.809740 0.000000 C11H10ClNO6 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 0 277.57379999999984 AuxInfo=1/0/N:18,19,15,12,14,16,17,13,9,11,10,1,8,4,5,6,7,2,3/E:(1,2)(6,7)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1/rA:29ClOOO1O1O1O1NC3CC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s6s7;;s2s3s9;s1s9;s9;s8;s11s13;s12s13;s2s4;s3s5;s16;s17;s10;s12;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5264817 0.1866900 0.1713857 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= 9591 NPrTT= 49256 LenC2= 8262 LenP2D= 26383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.74D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 210 210 210 210 210 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1389.50963109627 -1388.73401749094 0.775613605326 -1387.02802137959 1.705996111347 -1389.74940216623 -2.721380786639 -1389.95504042573 -0.205638259493 -1389.75366156423 0.201378861497 -1389.99577950726 -0.242117943028 -1390.04840016599 -0.052620658737 -1390.04986048662 -0.001460320631 -1390.05173534773 -0.001874861110 -1390.05175388372 -0.000018535982 -1390.05180853631 -0.000054652591 -1390.05179855189 0.000009984412 -1390.05180916908 -0.000010617188 -1390.05180964764 -0.000000478554 -1390.05180996792 -0.000000320286 -1390.05181000445 -0.000000036531 -1390.05181001237 -0.000000007912 -1390.05181001258 -0.000000000214 -1390.05181001262 -0.000000000042 -1390.05181001263 -0.000000000013 -1390.05181001 21 1.384728831260e+03 -6.369180039680e+03 2.044934927088e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 402653184 MDV= 117564777 LenX= 117564777 LenY= 117516812 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= 23871 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184683. 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= 23871 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= 1.18D-14 1.11D-09 XBig12= 4.50D+02 1.04D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.18D-14 1.11D-09 XBig12= 2.73D+02 4.33D+00. 87 vectors produced by pass 2 Test12= 1.18D-14 1.11D-09 XBig12= 9.13D-01 1.59D-01. 87 vectors produced by pass 3 Test12= 1.18D-14 1.11D-09 XBig12= 1.21D-03 4.13D-03. 74 vectors produced by pass 4 Test12= 1.18D-14 1.11D-09 XBig12= 3.67D-07 8.56D-05. 17 vectors produced by pass 5 Test12= 1.18D-14 1.11D-09 XBig12= 3.45D-11 5.05D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.11D-09 XBig12= 6.82D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 441 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.298 4.484 136.467 -8.034 -27.799 133.997 371.760 2.755 267.461 -13.378 -133.373 306.791 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1834S 2018-03-25T18:49:59.000+02:00 -100.72650 -18.83160 -18.82723 -18.81580 -18.81575 -18.78882 -18.78335 -14.22655 -10.05649 -10.05243 -10.04603 -10.00743 -9.99826 -9.97308 -9.96081 -9.95701 -9.95626 -9.92606 -9.92187 -9.20547 -7.03169 -7.01751 -7.01661 -1.12561 -1.04844 -1.02091 -0.97067 -0.96939 -0.94392 -0.85360 -0.80378 -0.77163 -0.72897 -0.71155 -0.70456 -0.68414 -0.63212 -0.60011 -0.56151 -0.55743 -0.53475 -0.51408 -0.49075 -0.48403 -0.47101 -0.45955 -0.45418 -0.44279 -0.43794 -0.43403 -0.42724 -0.42504 -0.42203 -0.40875 -0.39247 -0.38928 -0.38021 -0.37608 -0.36007 -0.35934 -0.34809 -0.34764 -0.32734 -0.32054 -0.30001 -0.29084 -0.28393 -0.28191 -0.27516 -0.27061 -0.25527 -0.25368 -0.25312 -0.24815 -0.15496 -0.08457 -0.07950 -0.06964 -0.06480 -0.04046 0.03692 0.04435 0.04862 0.07592 0.08179 0.09131 0.10021 0.10959 0.11327 0.12120 0.12858 0.12951 0.13388 0.14543 0.14877 0.14955 0.15779 0.16262 0.16710 0.16941 0.18637 0.18696 0.21333 0.22395 0.23233 0.23951 0.24234 0.24360 0.25016 0.25254 0.25947 0.26952 0.28205 0.28922 0.30357 0.30605 0.30929 0.31697 0.33162 0.34169 0.34976 0.35365 0.36112 0.36434 0.36922 0.38416 0.39027 0.39228 0.40901 0.42841 0.43780 0.44879 0.46180 0.47977 0.48663 0.49920 0.51702 0.52047 0.52581 0.52889 0.54894 0.57485 0.58975 0.59440 0.60846 0.62215 0.63442 0.64628 0.65279 0.66442 0.67276 0.67864 0.69289 0.71498 0.72199 0.73820 0.77045 0.77243 0.80703 0.81698 0.82170 0.83644 0.84701 0.86509 0.86831 0.87939 0.88673 0.90311 0.91312 0.93409 0.95058 0.98243 1.01275 1.02295 1.04439 1.05178 1.07199 1.07774 1.08834 1.10240 1.14481 1.16769 1.18583 1.24703 1.25875 1.29884 1.31996 1.36913 1.42655 1.53176 1.58486 1.64484 1.64646 1.73535 1.81669 5.86770 5.89311 5.91936 8.85285 22.25061 22.34036 22.36333 22.47916 22.53758 22.54979 22.58933 22.59392 22.62190 22.67144 22.73815 31.32622 41.43371 41.46742 41.49515 41.50275 41.53131 41.54166 217.76396 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 Cl O O O O O O N C C C C C C C C C C C H H H H H H H H H H 0.004996 -0.246820 -0.235727 -0.220095 -0.233947 -0.195201 -0.195582 0.027956 0.651452 -0.158121 -0.279675 -0.407832 0.403768 -0.363693 -0.375462 0.311560 0.315049 -0.749362 -0.746577 0.292689 0.264388 0.311858 0.294445 0.249666 0.259719 0.255679 0.260288 0.255110 0.249469 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O O O O N C C C C C C C C C C C 0.004996 -0.246820 -0.235727 -0.220095 -0.233947 -0.195201 -0.195582 0.027956 0.651452 0.134569 -0.279675 -0.143444 0.403768 -0.051835 -0.081017 0.311560 0.315049 0.015703 0.018291 0.00000 -1.60105632e+00 -5.58652692e-01 2.40227483e-01 2.17297957e+02 4.48354822e+00 1.36466558e+02 -8.03429752e+00 -2.77987030e+01 1.33997350e+02 -7.2962 -3.2817 0.0008 0.0019 0.0020 1.6807 18.7628 25.3019 40.7367 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 18.4011 25.2965 40.7326 47.8826 57.0931 57.8308 64.3293 77.9314 80.9083 112.6577 163.7649 165.5615 176.6519 199.4180 218.4984 235.8049 314.9612 329.7928 332.6217 386.1488 426.2027 436.6559 473.1154 516.1196 531.4445 541.4500 561.0007 564.5170 595.6313 627.1742 656.4218 693.5004 699.4191 733.0582 787.6375 821.9175 852.4658 862.9597 875.5615 909.1016 923.2851 972.4760 984.6645 986.5389 1015.0496 1042.2929 1043.5686 1043.7541 1101.3679 1143.5867 1170.9793 1191.3530 1209.4711 1219.8590 1252.9013 1322.9606 1344.2632 1376.0060 1385.3252 1386.0765 1388.3875 1416.3983 1450.6041 1451.6280 1452.0258 1453.0852 1468.3445 1588.0890 1603.0585 1661.7858 1677.5864 3008.8040 3009.5838 3044.1920 3098.5579 3100.5625 3145.2361 3146.6144 3155.7948 3189.0498 3193.5162 7.3199 8.7135 6.5697 1.5689 2.4968 6.9328 3.3941 1.4215 2.3472 6.0457 9.5525 8.0699 10.0701 7.8921 6.8816 7.1647 4.4408 9.7928 5.1560 9.6560 3.4567 6.4072 4.2446 7.4817 4.5396 4.4200 3.4358 3.3795 6.2362 5.5937 7.1278 6.4716 7.9691 4.5354 6.1832 3.5935 2.9032 3.6255 5.5413 6.0758 1.4544 2.8668 1.4821 1.8542 3.2172 1.6831 1.8230 2.3156 3.7950 1.3301 2.9826 3.8886 3.9863 3.0541 1.4328 1.2506 1.9413 4.0039 1.2565 1.2941 6.4420 3.1553 1.0512 1.0562 1.0558 1.0517 2.6991 8.6272 7.1016 9.7153 10.0944 1.0378 1.0374 1.0855 1.0961 1.0953 1.1020 1.1016 1.0911 1.0928 1.0955 0.0015 0.0033 0.0064 0.0021 0.0048 0.0137 0.0083 0.0051 0.0091 0.0452 0.1509 0.1303 0.1851 0.1849 0.1936 0.2347 0.2596 0.6275 0.3361 0.8483 0.3700 0.7198 0.5598 1.1742 0.7554 0.7635 0.6371 0.6345 1.3035 1.2964 1.8096 1.8338 2.2969 1.4360 2.2600 1.4303 1.2430 1.5907 2.5028 2.9585 0.7305 1.5974 0.8466 1.0632 1.9530 1.0773 1.1697 1.4863 2.7123 1.0248 2.4096 3.2518 3.4356 2.6776 1.3252 1.2896 2.0668 4.4666 1.4208 1.4648 7.3163 3.7296 1.3033 1.3113 1.3116 1.3084 3.4286 12.8194 10.7523 15.8073 16.7378 5.5353 5.5361 5.9267 6.2004 6.2041 6.4227 6.4262 6.4024 6.5480 6.5825 0.5690 0.0475 1.9309 2.0893 1.9092 0.6376 2.6045 0.8681 1.3688 3.3721 1.1098 0.8206 5.3394 0.1475 5.3591 2.3567 5.1880 1.1002 1.6637 5.1817 2.2167 21.9518 19.7306 3.3682 2.4343 7.8559 1.5848 11.1392 6.2128 5.4888 1.8534 21.8063 25.5264 2.1160 22.6587 38.4580 126.8728 50.0834 171.7872 197.9991 14.5807 100.8667 11.2819 13.4112 127.3309 7.7093 37.9726 30.1561 48.3762 14.9508 301.7740 560.2299 57.0138 57.8681 10.0445 6.5923 1.8928 51.8207 57.4398 72.0166 72.9385 44.0059 23.5723 34.4815 11.7271 16.7203 21.4664 6.1016 2.7749 106.8024 244.2488 0.5251 0.3348 6.0477 4.4373 4.5229 7.3925 8.6457 1.7140 8.4382 4.0503 17 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.02 -0.05 -0.01 -0.07 -0.06 0.05 -0.07 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