Gaussian 09 GINC-KIMIK2073 CBGUSER 000285462 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.1171 0 1 AuxInfo=1/0/N:9,4,5,12,10,11,7,8,6,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26O1CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s3;s6;s7;s8;s10s11;s4;s4;s4;s5;s5;s5;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29800.inp" -scrdir="/scratch/" chk=000285462.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 000285462 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 16 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 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 6 3 4 5 6 7 8 13 14 15 16 17 18 9 10 19 11 20 21 22 23 12 24 12 25 26 1.2092 1.5227 1.5362 1.5356 1.5546 1.4071 1.4007 1.0944 1.0973 1.0979 1.0955 1.0972 1.0973 1.5017 1.3954 1.0905 1.3995 1.0884 1.098 1.1 1.0983 1.3995 1.0891 1.3964 1.0889 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 7 2 2 2 13 13 14 2 2 2 16 16 17 1 1 2 3 3 10 3 3 11 6 6 6 21 21 22 7 7 12 8 8 12 10 10 11 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 4 5 6 5 6 6 7 8 8 13 14 15 14 15 15 16 17 18 17 18 18 2 9 9 10 19 19 11 20 20 21 22 23 22 23 23 12 24 24 12 25 25 11 26 26 108.3437 113.6495 109.086 109.7008 109.2984 106.6943 118.9306 122.0437 119.0043 111.4614 111.251 111.4386 108.3052 107.8204 106.3443 112.1539 111.2178 111.1425 107.9209 107.5816 106.5711 121.6287 121.6316 116.7363 120.4953 120.0934 119.4096 120.3611 120.642 118.9954 112.7052 110.9693 110.9905 107.7709 107.3904 106.7448 120.198 119.8516 119.9502 120.3635 119.6553 119.981 119.5731 120.1442 120.2823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 4 4 5 5 2 2 8 8 2 2 7 7 1 1 1 2 2 2 3 3 19 19 3 3 20 20 7 7 24 24 8 8 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 8 7 8 7 8 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 9 1 9 1 9 10 19 10 19 11 20 11 20 21 22 23 21 22 23 12 24 12 24 12 25 12 25 11 26 11 26 10 26 10 26 -74.3604 103.94 163.437 -18.2626 44.5314 -137.1682 -60.0783 178.925 60.4291 64.5056 -56.4911 -174.987 -178.8358 60.1675 -58.3284 -52.4147 -173.3762 68.0584 -173.8634 65.1751 -53.3903 67.8509 -53.1106 -171.676 -121.282 59.3676 -2.9871 177.6625 115.5619 -63.7885 179.0952 -0.4245 0.7425 -178.7772 -179.009 0.5446 -0.7098 178.8438 140.3897 19.4139 -99.1094 -40.2599 -161.2357 80.241 -0.2554 179.9183 179.2676 -0.5587 0.1923 -179.9509 -179.3685 0.4882 -0.2714 179.9653 179.5548 -0.2085 0.3036 -179.9335 -179.5527 0.2102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4867 LenP2D= 17188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 8.26D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00289 0.00355 0.00491 0.00602 0.01409 0.02037 0.02075 0.02092 0.02109 0.02118 0.02121 0.02124 0.02137 0.02966 0.05014 0.05268 0.05450 0.05578 0.05606 0.05732 0.06691 0.07134 0.07541 0.14092 0.14881 0.15433 0.15695 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16024 0.16123 0.16312 0.16627 0.21954 0.22002 0.23087 0.23831 0.24967 0.25718 0.26959 0.28670 0.29583 0.31568 0.32901 0.33732 0.33850 0.33897 0.33961 0.33979 0.34001 0.34216 0.34287 0.34585 0.34813 0.34922 0.34946 0.35075 0.35518 0.41467 0.42262 0.44982 0.45721 0.45971 0.47204 0.82699 RFO step: Lambda=-1.28911895D-07. 1 2 0.00081287 0.00000073 0.00000047 0.00000018 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 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 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 2.37987 2.92693 2.93385 2.93652 2.95044 2.68838 2.67891 2.08748 2.08682 2.08198 2.08628 2.08815 2.08811 2.88361 2.66604 2.07291 2.67355 2.06839 2.08484 2.08144 2.09267 2.67359 2.07095 2.66882 2.07143 2.07052 1.91195 1.96976 1.87319 1.90285 1.91560 1.88986 2.07412 2.14633 2.06262 1.91680 1.92877 1.94338 1.90407 1.89658 1.87319 1.96675 1.91925 1.92420 1.88888 1.88728 1.87472 2.11898 2.11032 2.05386 2.11309 2.08607 2.08402 2.10947 2.09886 2.07485 1.95155 1.91343 1.91129 1.92239 1.87928 1.88440 2.09772 2.09017 2.09529 2.10123 2.08788 2.09407 2.08222 2.10060 2.10036 -1.13752 1.98739 3.02206 -0.13622 0.94134 -2.21694 -1.06459 3.11709 1.03696 1.09874 -1.00276 -3.08289 -3.11709 1.06459 -1.01554 -0.97497 -3.08387 1.13539 -3.10370 1.07059 -0.99335 1.09607 -1.01283 -3.07676 -1.97488 1.17490 0.10163 -3.03177 2.17700 -0.95640 3.12464 -0.02160 -0.00107 3.13587 -3.11853 0.01833 0.00648 -3.13984 2.50030 0.36306 -1.70141 -0.64944 -2.78668 1.43204 -0.00423 3.13749 -3.14117 0.00055 -0.00665 3.13513 3.13961 -0.00180 0.00413 -3.13875 -3.13759 0.00271 0.00124 -3.13906 -3.14054 0.00234 -0.00002 -0.00007 -0.00001 -0.00003 0.00014 -0.00006 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00005 0.00001 0.00001 0.00000 -0.00004 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00006 0.00002 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00022 0.00003 0.00008 -0.00008 -0.00004 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00002 -0.00005 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00010 0.00008 0.00009 0.00002 -0.00009 0.00000 -0.00006 0.00005 -0.00006 -0.00003 -0.00007 0.00005 0.00002 0.00009 -0.00004 -0.00002 -0.00005 0.00008 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00004 -0.00016 -0.00002 -0.00009 0.00014 0.00003 0.00010 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00012 -0.00007 -0.00016 0.00005 -0.00005 0.00007 0.00007 0.00002 0.00000 -0.00001 -0.00005 -0.00004 -0.00004 -0.00009 0.00048 0.00042 0.00046 0.00049 0.00043 0.00047 0.00046 0.00040 0.00044 -0.00117 -0.00080 -0.00112 -0.00075 -0.00104 -0.00068 -0.00019 -0.00017 -0.00010 -0.00007 0.00023 0.00031 0.00013 0.00021 -0.00007 -0.00013 -0.00018 -0.00043 -0.00049 -0.00055 0.00000 0.00000 -0.00002 -0.00002 -0.00007 -0.00003 -0.00015 -0.00011 0.00006 -0.00001 0.00007 -0.00001 -0.00003 0.00005 -0.00007 0.00001 -0.00020 0.00003 -0.00020 -0.00028 0.00063 -0.00014 0.00000 0.00005 0.00001 -0.00001 -0.00002 0.00005 0.00007 0.00002 -0.00002 0.00002 -0.00005 -0.00001 -0.00008 0.00005 0.00003 -0.00007 -0.00001 -0.00004 -0.00001 0.00000 -0.00005 0.00017 0.00004 0.00007 -0.00016 -0.00009 0.00015 -0.00012 -0.00003 0.00015 0.00003 -0.00018 -0.00005 -0.00001 0.00007 0.00002 0.00012 0.00013 -0.00004 -0.00006 -0.00020 -0.00009 0.00008 0.00002 0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00000 0.00019 -0.00042 0.00005 0.00033 -0.00016 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00005 0.00049 0.00008 0.00031 -0.00009 0.00029 -0.00011 -0.00030 -0.00035 -0.00033 -0.00007 -0.00012 -0.00010 -0.00022 -0.00027 -0.00026 0.00103 0.00097 0.00106 0.00093 0.00087 0.00096 0.00112 0.00107 0.00115 -0.00067 -0.00073 -0.00079 -0.00086 -0.00085 -0.00091 -0.00024 -0.00029 0.00015 0.00010 0.00016 0.00050 -0.00024 0.00010 0.00202 0.00183 0.00216 0.00209 0.00189 0.00223 -0.00003 -0.00001 0.00003 0.00004 0.00021 0.00001 -0.00013 -0.00032 -0.00001 0.00002 -0.00003 0.00000 -0.00008 -0.00010 0.00012 0.00009 -0.00013 -0.00019 -0.00017 -0.00020 0.00056 -0.00018 -0.00003 0.00007 0.00000 0.00000 -0.00002 0.00006 0.00007 0.00000 -0.00006 0.00004 -0.00010 0.00002 -0.00007 0.00004 0.00004 -0.00007 -0.00001 -0.00004 -0.00001 0.00000 -0.00006 0.00007 0.00012 0.00017 -0.00013 -0.00017 0.00015 -0.00018 0.00002 0.00008 0.00000 -0.00025 0.00000 0.00001 0.00015 -0.00001 0.00010 0.00008 0.00004 -0.00003 -0.00019 -0.00010 0.00008 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00016 0.00016 -0.00051 0.00019 0.00037 -0.00006 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00006 0.00001 -0.00004 0.00004 0.00047 -0.00004 0.00025 -0.00026 0.00034 -0.00016 -0.00022 -0.00028 -0.00031 -0.00007 -0.00012 -0.00016 -0.00026 -0.00031 -0.00034 0.00151 0.00139 0.00151 0.00142 0.00130 0.00142 0.00159 0.00147 0.00159 -0.00183 -0.00154 -0.00191 -0.00161 -0.00189 -0.00159 -0.00043 -0.00046 0.00005 0.00002 0.00039 0.00081 -0.00011 0.00031 0.00195 0.00170 0.00198 0.00165 0.00140 0.00168 -0.00002 -0.00001 0.00001 0.00002 0.00014 -0.00001 -0.00028 -0.00043 0.00005 0.00000 0.00004 -0.00001 -0.00011 -0.00006 0.00004 0.00009 2.37974 2.92674 2.93368 2.93632 2.95100 2.68819 2.67888 2.08755 2.08682 2.08198 2.08626 2.08820 2.08818 2.88361 2.66599 2.07296 2.67344 2.06840 2.08478 2.08148 2.09271 2.67351 2.07095 2.66878 2.07142 2.07052 1.91189 1.96983 1.87332 1.90302 1.91546 1.88969 2.07428 2.14615 2.06264 1.91689 1.92877 1.94314 1.90407 1.89660 1.87335 1.96673 1.91935 1.92428 1.88892 1.88725 1.87453 2.11887 2.11039 2.05389 2.11310 2.08607 2.08401 2.10946 2.09885 2.07486 1.95139 1.91359 1.91079 1.92259 1.87965 1.88434 2.09771 2.09018 2.09529 2.10121 2.08785 2.09413 2.08223 2.10056 2.10039 -1.13706 1.98734 3.02231 -0.13648 0.94168 -2.21710 -1.06481 3.11681 1.03665 1.09867 -1.00288 -3.08305 -3.11735 1.06427 -1.01589 -0.97346 -3.08247 1.13690 -3.10228 1.07189 -0.99192 1.09766 -1.01136 -3.07517 -1.97671 1.17336 0.09972 -3.03339 2.17511 -0.95799 3.12421 -0.02207 -0.00102 3.13589 -3.11814 0.01915 0.00637 -3.13953 2.50225 0.36475 -1.69943 -0.64778 -2.78528 1.43372 -0.00425 3.13748 -3.14117 0.00057 -0.00651 3.13512 3.13933 -0.00223 0.00418 -3.13875 -3.13756 0.00270 0.00114 -3.13912 -3.14049 0.00243 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000020 0.004311 0.000813 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.691841e-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 1 2 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 6 3 4 5 6 7 8 13 14 15 16 17 18 9 10 19 11 20 21 22 23 12 24 12 25 26 1.2594 1.5489 1.5525 1.5539 1.5613 1.4226 1.4176 1.1046 1.1043 1.1017 1.104 1.105 1.105 1.5259 1.4108 1.0969 1.4148 1.0945 1.1033 1.1015 1.1074 1.4148 1.0959 1.4123 1.0962 1.0957 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 5 2 2 7 2 2 2 13 13 14 2 2 2 16 16 17 1 1 2 3 3 10 3 3 11 6 6 6 21 21 22 7 7 12 8 8 12 10 10 11 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 4 5 6 5 6 6 7 8 8 13 14 15 14 15 15 16 17 18 17 18 18 2 9 9 10 19 19 11 20 20 21 22 23 22 23 23 12 24 24 12 25 25 11 26 26 109.5465 112.8591 107.3261 109.0255 109.7557 108.281 118.8385 122.9757 118.1792 109.8248 110.5103 111.3476 109.095 108.6663 107.326 112.6863 109.965 110.2487 108.2249 108.1333 107.4138 121.4084 120.9123 117.6777 121.0713 119.5229 119.4053 120.8635 120.2557 118.8802 111.8153 109.6314 109.5091 110.1451 107.6748 107.9683 120.1903 119.7582 120.0515 120.3917 119.6268 119.9815 119.3025 120.3558 120.3417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 4 4 5 5 2 2 8 8 2 2 7 7 1 1 1 2 2 2 3 3 19 19 3 3 20 20 7 7 24 24 8 8 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 8 7 8 7 8 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 9 1 9 1 9 10 19 10 19 11 20 11 20 21 22 23 21 22 23 12 24 12 24 12 25 12 25 11 26 11 26 10 26 10 -65.1752 113.8688 173.1512 -7.8048 53.9348 -127.0212 -60.9964 178.5963 59.4135 62.9533 -57.4539 -176.6367 -178.5964 60.9964 -58.1864 -55.8614 -176.6925 65.0529 -177.8289 61.3401 -56.9146 62.8004 -58.0307 -176.2853 -113.1523 67.3169 5.8231 -173.7077 124.7329 -54.7979 179.0288 -1.2378 -0.0614 179.672 -178.6786 1.0505 0.3713 -179.8996 143.2567 20.8016 -97.4834 -37.21 -159.6652 82.0499 -0.2423 179.7651 -179.976 0.0314 -0.381 179.6298 179.8862 -0.103 0.2365 -179.8372 -179.7709 0.1553 0.0712 -179.855 -179.9396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:9,4,5,12,10,11,7,8,6,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26O1CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s3;s6;s7;s8;s10s11;s4;s4;s4;s5;s5;s5;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.418729 0.000000 3.447709 1.522660 0.000000 2.729683 1.536216 2.480077 0.000000 3.383203 1.535592 2.559769 2.511669 0.000000 1.209151 1.554577 2.506636 2.520949 2.479167 0.000000 3.571709 2.524153 1.407104 3.145412 3.842479 2.906651 0.000000 4.758651 2.558091 1.400746 3.453826 2.919130 3.717869 2.419381 0.000000 2.370987 2.602338 3.056931 3.909263 3.058628 1.501661 3.378135 3.986301 0.000000 4.922024 3.815569 2.433060 4.398423 4.978784 4.244167 1.395375 2.794536 4.456462 0.000000 5.841566 3.839752 2.429477 4.625295 4.309563 4.837130 2.790522 1.399492 4.934537 2.416075 0.000000 5.914176 4.335505 2.813363 5.016216 5.171579 5.053966 2.422820 2.425740 5.135226 1.399471 1.396404 0.000000 3.818752 2.188163 2.737523 1.094443 2.807760 3.490420 3.533720 3.319182 4.764058 4.579411 4.417428 4.954669 0.000000 2.671686 2.187692 3.451612 1.097300 2.741135 2.774344 4.131058 4.404146 4.207923 5.437848 5.649910 6.089150 1.776583 0.000000 2.683861 2.190486 2.741509 1.097886 3.479325 2.762476 2.883149 3.889392 4.177136 4.085947 4.848882 4.935703 1.771611 1.757115 0.000000 3.876247 2.197014 2.792768 3.481843 1.095492 2.800866 4.047288 2.890905 2.803335 5.034833 4.165851 5.087093 3.785254 3.784790 4.348941 0.000000 3.281701 2.186645 3.506429 2.810869 1.097195 2.663801 4.669565 4.008819 3.312597 5.904819 5.400779 6.214032 3.242167 2.592769 3.790948 1.773031 0.000000 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5.863672 5.163862 4.503769 4.850036 2.470490 2.980200 3.993141 4.298994 4.496230 1.769945 1.764216 0.000000 5.389566 4.679130 3.418138 5.141130 5.945143 4.884814 2.155493 3.883641 5.063529 1.089117 3.403975 2.160229 5.389069 6.141846 4.636421 6.016762 6.811981 6.290637 2.472985 4.971784 4.405347 5.300839 6.050287 0.000000 6.831546 4.713022 3.412701 5.483268 4.924765 5.783118 3.879431 2.156934 5.799005 3.404493 1.088925 2.157640 5.141285 6.472648 5.799346 4.684082 6.019131 4.663983 4.969771 2.465870 4.937625 6.648111 6.187516 4.305680 0.000000 6.938756 5.423260 3.901162 6.063396 6.228503 6.101470 3.408537 3.412362 6.097918 2.161205 2.159910 1.087801 5.949644 7.145582 5.926854 6.091391 7.282279 6.262424 4.303063 4.299882 5.182256 6.628132 6.827153 2.489484 2.489096 0.000000 1.6047898 0.6823423 0.6214748 -9.90522 -9.90383 -9.90315 -9.90245 -9.89336 -9.89118 -9.87736 -0.98189 -0.79331 -0.74718 -0.68250 -0.67506 -0.66810 -0.62443 -0.57282 -0.55004 -0.53102 -0.48215 -0.45073 -0.42946 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13245 0.85920 0.97546 0.83572 1.03915 1.08299 1.28324 0.28089 0.30552 0.36127 1.17430 0.81384 0.72577 0.53154 0.86561 0.86895 0.87564 0.01724 0.00218 0.00005 1.17439 0.81388 0.75423 0.40415 0.89886 0.92163 0.77268 -0.14453 -0.21231 0.18614 1.17423 0.81424 0.72609 0.69868 0.93280 0.93525 0.85222 0.22182 0.24331 0.12621 1.17420 0.81425 0.72298 0.72480 0.92715 0.87613 0.92406 0.25871 0.15766 0.21315 1.17464 0.81374 0.79563 0.35758 0.76524 0.78274 0.91500 0.10550 0.10818 0.04884 1.17434 0.81400 0.75089 0.53555 0.93252 0.92557 0.77880 0.09639 0.14742 0.24500 1.17434 0.81399 0.74999 0.54971 0.92128 0.93888 0.77635 0.02686 0.21456 0.24497 1.17415 0.81424 0.72619 0.71012 0.94080 0.93729 0.88113 0.22844 0.24030 0.15348 1.17438 0.81409 0.75473 0.52287 0.92103 0.93809 0.76327 -0.00732 0.13618 0.22952 1.17438 0.81408 0.75441 0.52288 0.92782 0.92940 0.76447 0.07535 0.04377 0.23981 1.17438 0.81413 0.75471 0.52721 0.93779 0.91538 0.77024 0.13962 -0.01393 0.22980 0.51424 0.26725 0.51237 0.25768 0.51307 0.24750 0.51572 0.24878 0.51363 0.24743 0.51374 0.26273 0.51940 0.22171 0.52114 0.23340 0.50769 0.22947 0.50660 0.24177 0.50643 0.24659 0.51941 0.24931 0.51977 0.25154 0.51951 0.24683 1.7247 1.7083 1.3713 2.7881 -75.2706 -68.7917 -73.0622 -6.1334 -2.4941 -0.3204 -2.8958 3.5832 -0.6874 -6.1334 -2.4941 -0.3204 55.5114 -9.3079 3.0815 16.9534 13.8184 14.8581 -7.8104 -3.7809 0.9068 6.1547 -1679.5209 -587.9799 -456.4277 -51.5681 -12.1764 5.4604 22.9041 -22.1238 18.8231 -385.3466 -369.9570 -177.7640 3.6736 -8.7108 8.6950 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 0 148.1171 AuxInfo=1/0/N:9,4,5,12,10,11,7,8,6,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26O1CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s3;s6;s7;s8;s10s11;s4;s4;s4;s5;s5;s5;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.464364 0.000000 3.430396 1.548866 0.000000 2.772381 1.552525 2.533452 0.000000 3.529431 1.553938 2.585278 2.529421 0.000000 1.259374 1.561308 2.505401 2.546895 2.524773 0.000000 3.530507 2.559003 1.422627 3.122464 3.899359 2.979552 0.000000 4.747358 2.607450 1.417618 3.609413 2.939527 3.678163 2.436851 0.000000 2.426725 2.641868 3.151453 3.962015 3.050970 1.525939 3.664800 3.945266 0.000000 4.870047 3.870026 2.466972 4.418227 5.049646 4.309283 1.410809 2.820496 4.736057 0.000000 5.816552 3.903452 2.463532 4.774727 4.352457 4.822337 2.815490 1.414781 4.961066 2.439676 0.000000 5.874937 4.404533 2.856508 5.111630 5.239365 5.084939 2.449395 2.453124 5.302715 1.414801 1.412280 0.000000 3.867691 2.189485 2.778360 1.104648 2.787954 3.509794 3.475793 3.509226 4.806919 4.571490 4.594990 5.048241 0.000000 2.765812 2.198002 3.501240 1.104298 2.752455 2.800381 4.126516 4.543641 4.211295 5.468763 5.790677 6.185701 1.799400 0.000000 2.664596 2.206686 2.787281 1.101734 3.503306 2.789156 2.834194 4.034777 4.268984 4.083570 4.992231 5.020241 1.792512 1.777061 0.000000 3.988137 2.226409 2.847198 3.515539 1.104011 2.820148 4.171554 2.886271 2.755292 5.174024 4.208912 5.196675 3.797427 3.791790 4.389411 0.000000 3.486128 2.192793 3.534256 2.776923 1.104999 2.739928 4.729742 4.037070 3.314755 5.980506 5.450948 6.288114 3.165713 2.540338 3.776391 1.789671 0.000000 4.436644 2.196415 2.881883 2.744699 1.104978 3.496559 4.248442 2.887148 4.100068 5.259264 4.235381 5.260648 2.544952 3.049728 3.781885 1.788618 1.781240 0.000000 2.911433 2.740051 2.182914 3.003194 4.256525 2.759311 1.096939 3.433464 3.661421 2.171019 3.912393 3.438907 3.594353 3.869147 2.405928 4.652369 4.888554 4.740099 0.000000 5.155032 2.834391 2.184329 3.867068 2.549823 4.002268 3.436873 1.094543 4.161849 3.914854 2.166900 3.435432 3.661010 4.641475 4.536453 2.355790 3.632262 2.283918 4.349797 0.000000 3.265197 2.790478 2.777062 4.277869 3.135044 2.190179 3.337446 3.260328 1.103252 4.176331 4.119573 4.520620 4.950680 4.746255 4.603789 2.603989 3.703791 4.036509 3.631242 3.514814 0.000000 2.571896 3.542424 3.951228 4.701733 4.118933 2.161259 4.132538 4.828745 1.101451 5.110375 5.693560 5.821697 5.637232 4.901222 4.808150 3.849864 4.287936 5.175748 3.927039 5.164214 1.807587 0.000000 3.002710 3.077598 3.851622 4.364722 2.946075 2.164131 4.607358 4.465353 1.107394 5.702113 5.592808 6.135898 5.158686 4.406661 4.870790 2.500184 2.950078 4.019799 4.654394 4.415413 1.784757 1.786637 0.000000 5.327040 4.732784 3.455290 5.127055 6.024478 4.974663 2.173977 3.916364 5.414092 1.095902 3.435269 2.180725 5.338110 6.142613 4.590300 6.179181 6.896196 6.279395 2.493333 5.010746 4.931797 5.603938 6.450253 0.000000 6.812091 4.781713 3.451222 5.666888 4.962338 5.753744 3.911621 2.176340 5.764219 3.435442 1.096156 2.177914 5.372240 6.646619 5.978869 4.697660 6.064814 4.702518 5.008537 2.485313 4.848926 6.531471 6.279971 4.345001 0.000000 6.897673 5.500128 3.952181 6.165990 6.304222 6.140160 3.443601 3.447020 6.279342 2.183797 2.181374 1.095674 6.051970 7.250371 6.018565 6.211347 7.364961 6.279114 4.344099 4.338538 5.445213 6.726264 7.122764 2.517327 2.513542 0.000000 1.5356323 0.6618273 0.6153391 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4858 LenP2D= 17116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 8.71D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.825963121062 -501.884092413571 -0.058129292509 -502.041473337708 -0.157380924137 -501.521612018557 0.519861319150 -502.050772270350 -0.529160251792 -502.105653681519 -0.054881411169 -502.105680138520 -0.000026457001 -502.105707810369 -0.000027671849 -502.105711594006 -0.000003783637 -502.105737360788 -0.000025766781 -502.105737514505 -0.000000153718 -502.105737491082 0.000000023424 -502.105737568245 -0.000000077164 -502.105737574596 -0.000000006351 -502.105737574766 -0.000000000170 -502.105737574810 -0.000000000045 -502.105737574803 0.000000000007 -502.105737575 17 5.001048702349e+02 -2.557454128224e+03 8.604199352650e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.78538391e-01 6.72084081e-01 5.39528149e-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 8 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 -0.049994302 -0.042091319 -0.038295009 -0.003805340 -0.001442415 -0.003460970 -0.007889276 0.002348075 0.001361238 -0.004818937 -0.002918808 -0.006686482 0.000166466 0.006116988 0.002249243 0.043723364 0.035908907 0.026593536 -0.002783318 -0.004053391 -0.002513706 0.000315097 0.006738201 0.001173235 0.002737835 -0.006289687 0.016883999 0.003039544 -0.009968188 -0.001449970 0.006369631 0.007917778 0.001949766 0.009940759 -0.002836009 0.001263356 0.004707223 0.005177285 -0.001205412 -0.004912852 0.001233864 0.000120826 0.001349011 -0.003457349 -0.000613217 0.001445253 0.000682564 0.005839625 -0.005301767 -0.000753632 -0.001093782 0.002543790 0.003443007 -0.003103403 -0.003451912 -0.002962480 -0.000804570 -0.001733845 0.003571897 0.001167013 0.003252831 0.002608655 -0.000298797 -0.002306958 -0.001920838 -0.001934368 -0.002730101 0.005146278 0.001424359 0.001487561 -0.004437784 -0.000437580 0.003417149 0.003431269 0.001083198 0.005233093 -0.001192865 0.000787873 0.049994302 0.011856179 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -502.112980787980 -502.113004342552 -0.000023554572 -502.113004445918 -0.000000103367 -502.113004492195 -0.000000046276 -502.113004536417 -0.000000044222 -502.113004539438 -0.000000003021 -502.113004539603 -0.000000000165 -502.113004539630 -0.000000000027 -502.113004539632 -0.000000000002 -502.113004540 9 4.994498490954e+02 -2.539033417882e+03 8.516348397093e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 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 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 -18.756108 -9.989646 -9.930268 -9.921670 -9.910494 -9.909606 -9.909062 -9.908641 -9.906353 -9.898109 -9.897605 -9.882029 -0.952242 -0.785816 -0.741901 -0.678214 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13255 0.85913 0.97742 0.86444 1.00938 1.06736 1.28888 0.31634 0.29977 0.38684 1.17436 0.81386 0.72454 0.55437 0.85244 0.85883 0.87028 0.03236 0.01109 0.01710 1.17443 0.81392 0.75290 0.42796 0.88258 0.90449 0.78091 -0.13690 -0.18842 0.15695 1.17426 0.81427 0.72574 0.70315 0.92535 0.93367 0.84462 0.21378 0.23528 0.12844 1.17424 0.81427 0.72198 0.73172 0.92213 0.86679 0.92012 0.25873 0.15553 0.21011 1.17475 0.81377 0.79643 0.38285 0.71962 0.78449 0.90925 0.11994 0.09215 0.03491 1.17438 0.81403 0.75141 0.55264 0.92465 0.91153 0.78016 0.09024 0.14875 0.24208 1.17438 0.81402 0.74949 0.56911 0.91217 0.92202 0.78233 0.02524 0.21728 0.24772 1.17419 0.81427 0.72572 0.71698 0.93217 0.94007 0.86645 0.22048 0.24397 0.15177 1.17442 0.81411 0.75464 0.53432 0.91191 0.92182 0.77023 0.00039 0.13872 0.22196 1.17442 0.81411 0.75423 0.53273 0.91811 0.91161 0.77347 0.07084 0.05567 0.23342 1.17442 0.81416 0.75488 0.53900 0.93149 0.89833 0.77337 0.13823 0.00510 0.21482 0.51006 0.27754 0.50978 0.26778 0.51102 0.24958 0.51296 0.25587 0.51054 0.25685 0.51001 0.26544 0.51546 0.22982 0.51864 0.23449 0.50618 0.23939 0.50539 0.24157 0.50302 0.25404 0.51601 0.25644 0.51624 0.25872 0.51581 0.25425 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 O 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 -0.202105 0.090749 0.431180 -0.698537 -0.775619 0.171842 -0.389863 -0.413746 -0.786080 -0.242511 -0.238605 -0.243794 0.212404 0.222437 0.239394 0.231170 0.232611 0.224549 0.254714 0.246873 0.254428 0.253037 0.242945 0.227548 0.225036 0.229941 0.00000 6.37962209e-01 8.22002286e-01 5.31769460e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6215 2.0893 1.3516 2.9701 -73.9230 -70.5046 -72.6189 -7.1939 -2.0973 0.7906 -1.5741 1.8442 -0.2701 -7.1939 -2.0973 0.7906 47.8780 -3.4231 3.2165 18.2204 15.1916 14.2273 -8.9291 -2.5996 0.5460 8.1526 -1682.8137 -599.1217 -494.9985 -52.7668 2.5853 2.3166 8.1905 -12.2002 -1.9538 -398.7716 -378.2539 -179.1844 4.0284 -6.7716 12.1245 0 -502.1130045 4.202E-9 3.452E-5 -1.1703262,1.3711497,-0.2008235,-5.3484696,-1.5593092,0.587807 C01 [X(C11H14O1)] 0.6379622 0.8220023 0.5317695 @ -0.000007548 0.000033452 0.000001000 0.000123767 0.000105195 -0.000080364 -0.000049190 -0.000077625 0.000005773 -0.000011799 -0.000012060 -0.000008796 0.000020951 -0.000056600 0.000025227 -0.000087384 -0.000064051 0.000054317 0.000012830 0.000058907 0.000018380 0.000029155 0.000007635 -0.000027713 0.000061054 -0.000044749 0.000087885 0.000008603 0.000017313 0.000000491 -0.000024367 -0.000010650 0.000009581 -0.000024617 -0.000010205 -0.000001012 0.000009157 0.000016259 -0.000010592 0.000012590 0.000013991 0.000004041 0.000018033 0.000010505 0.000020813 0.000016622 0.000003256 -0.000015714 -0.000004599 0.000009131 -0.000007280 -0.000008103 0.000025270 -0.000009974 -0.000007677 -0.000004766 -0.000003227 -0.000009756 -0.000004799 0.000026555 -0.000013427 -0.000001237 -0.000041692 -0.000008983 0.000004681 -0.000009376 -0.000045710 -0.000010140 -0.000039916 -0.000002479 0.000002021 0.000000589 -0.000005264 -0.000003051 0.000000455 -0.000001860 -0.000007685 0.000000550 148.1171 AuxInfo=1/0/N:9,4,5,12,10,11,7,8,6,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26O1CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s3;s6;s7;s8;s10s11;s4;s4;s4;s5;s5;s5;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000285462 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:9,4,5,12,10,11,7,8,6,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26O1CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s3;s6;s7;s8;s10s11;s4;s4;s4;s5;s5;s5;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30360.inp" -scrdir="/scratch/" chk=000285462-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 000285462 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 16 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 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000175 0.000041 0.017085 0.004289 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.002713e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 685.8357258993 148 344 148 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 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 0 148.1171 AuxInfo=1/0/N:9,4,5,12,10,11,7,8,6,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26O1CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s3;s6;s7;s8;s10s11;s4;s4;s4;s5;s5;s5;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.464364 0.000000 3.430395 1.548866 0.000000 2.772381 1.552526 2.533452 0.000000 3.529431 1.553938 2.585278 2.529422 0.000000 1.259374 1.561308 2.505401 2.546896 2.524773 0.000000 3.530506 2.559003 1.422627 3.122464 3.899359 2.979552 0.000000 4.747358 2.607449 1.417618 3.609413 2.939527 3.678163 2.436850 0.000000 2.426725 2.641867 3.151453 3.962016 3.050970 1.525939 3.664800 3.945265 0.000000 4.870048 3.870026 2.466973 4.418227 5.049647 4.309284 1.410810 2.820496 4.736057 0.000000 5.816551 3.903452 2.463532 4.774727 4.352457 4.822337 2.815490 1.414781 4.961066 2.439676 0.000000 5.874936 4.404533 2.856509 5.111630 5.239365 5.084940 2.449395 2.453124 5.302714 1.414801 1.412280 0.000000 3.867692 2.189485 2.778361 1.104648 2.787955 3.509795 3.475793 3.509226 4.806919 4.571490 4.594989 5.048241 0.000000 2.765813 2.198002 3.501240 1.104297 2.752455 2.800381 4.126516 4.543641 4.211296 5.468763 5.790677 6.185701 1.799399 0.000000 2.664596 2.206687 2.787281 1.101735 3.503307 2.789156 2.834194 4.034777 4.268985 4.083570 4.992230 5.020241 1.792512 1.777061 0.000000 3.988137 2.226408 2.847198 3.515539 1.104010 2.820147 4.171553 2.886271 2.755292 5.174024 4.208912 5.196675 3.797427 3.791790 4.389411 0.000000 3.486129 2.192793 3.534256 2.776923 1.104999 2.739928 4.729742 4.037069 3.314756 5.980507 5.450947 6.288114 3.165713 2.540338 3.776392 1.789671 0.000000 4.436643 2.196414 2.881883 2.744699 1.104978 3.496558 4.248441 2.887147 4.100068 5.259264 4.235381 5.260648 2.544952 3.049727 3.781884 1.788618 1.781240 0.000000 2.911434 2.740052 2.182914 3.003195 4.256526 2.759312 1.096939 3.433464 3.661422 2.171019 3.912392 3.438907 3.594353 3.869147 2.405928 4.652369 4.888555 4.740098 0.000000 5.155031 2.834391 2.184329 3.867068 2.549823 4.002268 3.436873 1.094544 4.161849 3.914854 2.166900 3.435432 3.661010 4.641474 4.536453 2.355791 3.632262 2.283918 4.349797 0.000000 3.265196 2.790478 2.777062 4.277870 3.135045 2.190179 3.337446 3.260328 1.103251 4.176332 4.119573 4.520620 4.950681 4.746255 4.603790 2.603990 3.703792 4.036509 3.631242 3.514814 0.000000 2.571896 3.542424 3.951228 4.701734 4.118933 2.161259 4.132539 4.828744 1.101451 5.110376 5.693559 5.821698 5.637233 4.901222 4.808151 3.849863 4.287936 5.175748 3.927040 5.164215 1.807587 0.000000 3.002709 3.077597 3.851621 4.364722 2.946075 2.164129 4.607356 4.465353 1.107393 5.702113 5.592807 6.135898 5.158686 4.406661 4.870790 2.500183 2.950078 4.019798 4.654394 4.415413 1.784756 1.786636 0.000000 5.327040 4.732785 3.455290 5.127055 6.024478 4.974663 2.173978 3.916364 5.414092 1.095902 3.435269 2.180725 5.338110 6.142614 4.590300 6.179182 6.896197 6.279395 2.493333 5.010746 4.931797 5.603939 6.450253 0.000000 6.812090 4.781713 3.451221 5.666888 4.962338 5.753743 3.911621 2.176340 5.764218 3.435442 1.096156 2.177914 5.372239 6.646619 5.978868 4.697660 6.064813 4.702518 5.008536 2.485313 4.848926 6.531471 6.279970 4.345000 0.000000 6.897673 5.500128 3.952182 6.165991 6.304222 6.140161 3.443602 3.447019 6.279342 2.183797 2.181373 1.095674 6.051970 7.250371 6.018564 6.211347 7.364961 6.279113 4.344099 4.338538 5.445213 6.726265 7.122764 2.517327 2.513541 0.000000 C11H14O 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 0 148.1171 AuxInfo=1/0/N:9,4,5,12,10,11,7,8,6,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26O1CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s3;s6;s7;s8;s10s11;s4;s4;s4;s5;s5;s5;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5356321 0.6618273 0.6153391 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= 5050 NPrTT= 25494 LenC2= 4858 LenP2D= 17116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 8.71D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.841584233005 -501.868182833056 -0.026598600051 -502.020028015358 -0.151845182302 -501.489295556473 0.530732458884 -502.065032398818 -0.575736842345 -502.112658306699 -0.047625907880 -502.112801725240 -0.000143418541 -502.112835795692 -0.000034070452 -502.112840949612 -0.000005153920 -502.112992949878 -0.000152000265 -502.112992886071 0.000000063807 -502.112993120474 -0.000000234403 -502.112993187799 -0.000000067325 -502.112993210264 -0.000000022465 -502.112993210760 -0.000000000496 -502.112993210874 -0.000000000114 -502.112993210874 0.000000000000 -502.112993211 17 4.994499136604e+02 -2.539033500957e+03 8.516348681861e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 402653184 MDV= 341774996 LenX= 341774996 LenY= 341752651 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453398. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.65D-15 1.23D-09 XBig12= 2.34D+02 7.56D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.65D-15 1.23D-09 XBig12= 4.35D+01 1.14D+00. 78 vectors produced by pass 2 Test12= 5.65D-15 1.23D-09 XBig12= 1.64D-01 4.36D-02. 78 vectors produced by pass 3 Test12= 5.65D-15 1.23D-09 XBig12= 3.30D-05 6.90D-04. 39 vectors produced by pass 4 Test12= 5.65D-15 1.23D-09 XBig12= 9.62D-09 7.98D-06. 4 vectors produced by pass 5 Test12= 5.65D-15 1.23D-09 XBig12= 8.46D-13 9.57D-08. 1 vectors produced by pass 6 Test12= 5.65D-15 1.23D-09 XBig12= 4.19D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 356 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.359 -0.755 114.736 7.609 9.890 88.140 251.929 9.931 230.240 25.998 37.881 141.068 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1013.600S 2018-03-28T23:12:56.000+02:00 -18.75611 -9.98965 -9.93027 -9.92167 -9.91049 -9.90960 -9.90906 -9.90864 -9.90635 -9.89811 -9.89761 -9.88203 -0.95224 -0.78581 -0.74190 -0.67821 -0.67282 -0.66471 -0.62184 -0.57209 -0.54676 -0.53057 -0.47807 -0.44840 -0.42424 -0.41343 -0.40647 -0.40054 -0.38645 -0.37865 -0.37638 -0.35649 -0.34630 -0.34190 -0.33417 -0.32376 -0.31396 -0.31095 -0.30884 -0.29176 -0.28991 -0.23010 -0.22682 -0.19646 -0.06711 -0.04334 -0.03567 0.07148 0.08468 0.09299 0.10259 0.10994 0.12143 0.12714 0.13189 0.13508 0.13970 0.14231 0.15203 0.15783 0.17054 0.17922 0.19331 0.19506 0.20006 0.21195 0.21707 0.22982 0.23860 0.24490 0.25033 0.25874 0.27150 0.27669 0.29506 0.30908 0.31711 0.32658 0.34129 0.34964 0.35837 0.36556 0.36932 0.37583 0.39257 0.39824 0.40084 0.41797 0.41850 0.42916 0.44177 0.45286 0.45782 0.47629 0.48935 0.50311 0.51653 0.52765 0.55650 0.57049 0.59605 0.61782 0.63024 0.63422 0.65534 0.67876 0.72293 0.74423 0.76697 0.83367 0.87219 0.89424 0.90721 0.92431 0.93299 0.95507 0.97190 1.00941 1.03690 1.04686 1.07076 1.08764 1.10314 1.11335 1.11525 1.12516 1.16352 1.16629 1.20229 1.24320 1.30019 1.32823 1.34043 1.43808 1.50987 1.69791 22.31327 22.48032 22.54936 22.55666 22.58644 22.62461 22.62642 22.66569 22.68464 22.71443 22.77776 41.54730 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 O 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 -0.202109 0.090721 0.431215 -0.698525 -0.775608 0.171870 -0.389857 -0.413776 -0.786087 -0.242516 -0.238595 -0.243796 0.212402 0.222430 0.239393 0.231166 0.232604 0.224545 0.254710 0.246879 0.254426 0.253040 0.242948 0.227547 0.225033 0.229940 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.202109 0.090721 0.431215 -0.024299 -0.087293 0.171870 -0.135147 -0.166897 -0.035674 -0.014969 -0.013562 -0.013857 0.00000 6.29064619e-01 8.35799447e-01 5.20734851e-01 1.43358763e+02 -7.55330519e-01 1.14736337e+02 7.60893899e+00 9.88953729e+00 8.81400498e+01 -3.2126 -0.0009 -0.0006 0.0004 8.7617 18.2391 45.5119 52.8855 94.9157 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 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 45.1867 52.8728 94.8846 137.3045 181.3858 200.6467 243.6850 249.0377 299.5819 311.9764 344.8286 367.5074 404.3880 423.6707 451.3006 540.0999 564.2158 613.3175 618.2660 669.8654 707.3543 762.6920 781.2993 855.5298 903.6711 924.8231 944.7748 952.9967 979.8400 989.6049 996.5759 1004.8857 1024.8560 1026.6320 1081.9782 1099.9719 1128.2475 1171.6554 1175.8243 1197.8844 1223.1602 1240.2831 1323.2643 1367.3829 1375.8366 1382.8704 1399.9703 1433.0542 1444.2848 1457.3182 1459.9304 1464.4145 1483.5686 1487.4983 1490.8114 1588.1493 1607.2218 1620.5038 2983.9592 2986.5922 2993.7222 3075.5270 3077.5467 3086.3466 3090.0326 3107.8642 3119.1678 3119.8606 3126.2973 3139.7152 3152.3895 3164.8551 4.0487 4.7393 3.9381 1.0444 3.0763 1.0539 2.3879 3.0369 2.0211 1.6402 2.1126 4.6626 2.8133 3.2178 3.1933 3.0896 3.4862 3.8383 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