Gaussian 09 GINC-KIMIK2105 CBGUSER 000140992 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 108.0963 0 1 AuxInfo=1/0/N:8,7,9,4,6,3,2,5,1/CRV:3.3,8.3/rA:23CCCCC3CCCC3HHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s4;s7;s5s8;s1;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3663.inp" -scrdir="/scratch/" chk=000140992.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000140992 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 2 3 4 10 5 11 12 6 13 14 7 15 16 6 9 17 18 8 19 20 9 21 22 23 1.5181 1.5539 1.5534 1.0968 1.4974 1.093 1.0963 1.5439 1.0963 1.0958 1.5494 1.0975 1.0986 1.498 1.3431 1.0948 1.0942 1.5474 1.0983 1.0976 1.5068 1.0968 1.0949 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 4 1 1 1 5 5 11 1 1 1 6 6 13 1 1 1 7 7 15 2 2 6 3 3 3 5 5 17 4 4 4 8 8 19 7 7 7 9 9 21 5 5 8 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 3 4 10 4 10 10 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 6 9 9 5 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 8 23 23 103.8223 110.2625 110.4671 115.122 109.5625 107.5807 97.6709 113.8258 112.01 115.2344 110.2554 107.6912 107.0283 110.5716 111.3547 109.3816 111.334 107.1885 119.8272 108.2309 107.29 107.8158 107.099 105.7523 106.7152 123.9683 119.8334 99.2291 111.7034 111.2783 110.9352 114.5508 108.9264 117.513 108.4664 107.3942 109.2157 107.8419 105.7886 109.5102 108.6008 111.7913 108.0595 112.2089 106.4997 117.4222 119.2823 115.3758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3 3 3 4 4 4 10 10 10 2 2 2 4 4 4 10 10 10 2 2 2 3 3 3 10 10 10 1 1 11 11 12 12 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 2 2 2 9 9 9 2 2 6 6 4 4 4 19 19 19 20 20 20 7 7 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 6 9 6 9 6 9 5 17 18 5 17 18 5 17 18 8 19 20 8 19 20 8 19 20 3 17 18 3 17 18 8 23 8 23 9 21 22 9 21 22 9 21 22 5 23 5 23 5 23 -39.1162 -161.103 76.4299 84.7239 -37.2629 -159.73 -156.4958 81.5174 -40.9497 15.8492 -103.2064 137.7385 -104.7665 136.1778 17.1227 133.8566 14.8009 -104.2542 -55.4919 -179.5589 66.7453 61.5333 -62.5337 -176.2295 -176.0204 59.9126 -53.7833 51.9771 -93.9805 172.9134 26.9558 -64.9452 149.0972 14.488 -102.5313 135.4871 134.3101 17.2909 -104.6908 -107.4143 135.5665 13.5848 49.2628 -75.1517 170.9434 173.5287 49.1143 -64.7906 -73.0679 162.5176 48.6127 -41.6013 75.9985 -160.1838 106.0411 -136.359 -12.5414 20.8249 168.4414 -121.0005 26.6161 -72.3348 169.8732 52.6616 51.7038 -66.0882 176.7002 166.2159 48.4239 -68.7877 58.8709 -89.9958 177.0007 28.134 -65.8835 145.2498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3374 LenP2D= 12591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.56D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00352 0.00410 0.00924 0.01517 0.01806 0.02050 0.02751 0.02892 0.03125 0.03899 0.04066 0.04476 0.04640 0.04788 0.04939 0.05168 0.05366 0.05658 0.06159 0.06411 0.06531 0.07241 0.07300 0.07526 0.07667 0.07934 0.08201 0.08460 0.09152 0.09414 0.09710 0.09915 0.10400 0.12872 0.14796 0.16985 0.17205 0.17649 0.19852 0.25414 0.25879 0.26743 0.26857 0.27163 0.28233 0.28957 0.30879 0.32083 0.33705 0.33853 0.33905 0.33957 0.34003 0.34031 0.34073 0.34109 0.34205 0.34311 0.34338 0.34578 0.34667 0.35090 0.57194 RFO step: Lambda=-1.88605239D-06. 1 2 3 0.00178081 0.00000209 0.00000000 0.00001438 0.00001430 0.00001430 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.94172 3.00085 2.96133 2.09341 2.87974 2.08098 2.09216 3.00364 2.08943 2.08950 2.96480 2.09783 2.09906 2.87317 2.57079 2.09065 2.08435 2.96584 2.09638 2.09738 2.87688 2.08957 2.08947 2.07839 1.79619 1.90718 1.95138 2.04488 1.91138 1.85482 1.70072 1.97670 1.94659 2.01448 1.93227 1.88903 1.85954 1.93730 1.92978 1.94821 1.91363 1.87603 2.11443 1.89605 1.84767 1.86560 1.87627 1.84773 1.82179 2.12506 2.14505 1.70319 1.92543 1.95808 1.98163 1.98989 1.89972 2.05753 1.90698 1.86081 1.86954 1.90707 1.85208 1.83502 1.90765 1.92935 1.94913 1.97262 1.87019 2.09773 2.08234 2.03966 -0.67533 -2.80162 1.34547 1.50972 -0.61656 -2.75266 -2.72508 1.43182 -0.70428 0.18628 -1.93817 2.26460 -1.90612 2.25262 0.17220 2.26410 0.13966 -1.94076 -0.93980 -3.10752 1.19794 1.09276 -1.07496 -3.05269 -3.04813 1.06734 -0.91039 0.99133 -1.53778 3.08919 0.56007 -1.04076 2.71331 0.38272 -1.68752 2.47444 2.50023 0.42999 -1.69124 -1.70610 2.50684 0.38562 0.80803 -1.33044 2.95823 2.98988 0.85141 -1.14310 -1.31605 2.82867 0.83416 -0.85336 1.17317 -2.92074 1.66678 -2.58987 -0.40060 0.13498 2.88983 -2.28143 0.47342 -1.24567 2.94291 0.88852 0.91169 -1.18291 3.04589 2.91080 0.81620 -1.23819 1.19605 -1.56796 -3.02025 0.49893 -0.90989 2.60929 -0.00016 -0.00011 0.00004 -0.00001 -0.00016 -0.00005 0.00007 -0.00017 -0.00008 0.00010 0.00015 -0.00003 0.00003 0.00007 0.00064 0.00020 -0.00009 -0.00003 -0.00002 0.00001 0.00003 0.00003 0.00001 0.00007 -0.00002 0.00013 -0.00007 -0.00013 0.00006 0.00002 -0.00002 -0.00004 0.00003 -0.00004 0.00007 0.00000 0.00007 0.00002 -0.00006 -0.00010 0.00007 0.00000 0.00005 -0.00009 0.00009 0.00003 -0.00009 0.00000 0.00000 0.00006 -0.00006 -0.00010 0.00009 0.00004 0.00002 -0.00002 -0.00003 0.00003 -0.00004 0.00005 0.00002 -0.00007 0.00000 -0.00008 0.00007 -0.00004 0.00003 0.00007 -0.00005 0.00005 -0.00008 0.00001 -0.00003 0.00004 0.00006 -0.00012 -0.00005 -0.00003 -0.00005 0.00002 0.00003 -0.00002 0.00005 0.00007 -0.00011 -0.00003 -0.00001 -0.00009 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00007 0.00009 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00002 -0.00004 0.00004 0.00003 -0.00003 0.00002 0.00001 -0.00004 0.00007 0.00004 0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -0.00005 0.00001 -0.00003 -0.00002 0.00004 0.00000 0.00008 0.00002 0.00008 0.00001 0.00002 0.00000 0.00004 0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00001 -0.00012 -0.00004 -0.00007 0.00001 -0.00006 0.00003 -0.00021 -0.00012 -0.00003 -0.00003 -0.00005 -0.00014 -0.00004 -0.00008 -0.00003 -0.00009 0.00023 -0.00007 -0.00006 0.00018 0.00042 0.00005 -0.00013 -0.00010 -0.00002 -0.00014 0.00029 0.00004 -0.00009 -0.00013 -0.00004 -0.00004 -0.00003 -0.00006 -0.00003 0.00018 0.00013 0.00001 0.00002 0.00008 -0.00003 -0.00018 -0.00005 0.00017 -0.00010 0.00002 0.00014 -0.00017 -0.00001 -0.00035 0.00025 0.00024 -0.00002 -0.00015 -0.00012 0.00065 -0.00026 0.00022 0.00009 -0.00010 -0.00010 0.00007 -0.00015 0.00031 0.00009 -0.00002 0.00027 -0.00053 -0.00019 0.00039 -0.00017 0.00007 0.00008 -0.00006 -0.00032 0.00044 -0.00058 -0.00068 -0.00044 -0.00061 -0.00040 -0.00055 -0.00073 -0.00051 -0.00037 -0.00055 -0.00033 0.00071 0.00063 0.00080 0.00082 0.00074 0.00091 0.00065 0.00057 0.00073 -0.00128 -0.00129 -0.00108 -0.00139 -0.00140 -0.00120 -0.00132 -0.00133 -0.00113 -0.00020 -0.00046 -0.00007 -0.00034 -0.00027 -0.00054 -0.00074 -0.00078 -0.00059 -0.00056 -0.00060 -0.00040 -0.00068 -0.00072 -0.00052 0.00170 0.00101 0.00120 0.00144 0.00075 0.00094 0.00137 0.00069 0.00088 0.00063 0.00082 0.00060 0.00129 0.00149 0.00127 0.00238 0.00027 0.00193 -0.00018 0.00051 0.00029 0.00075 0.00109 0.00088 0.00133 0.00075 0.00053 0.00099 -0.00279 -0.00075 -0.00273 -0.00069 -0.00314 -0.00110 -0.00030 -0.00026 -0.00021 -0.00003 -0.00062 0.00005 0.00019 -0.00075 -0.00030 0.00037 -0.00003 -0.00006 0.00008 0.00021 0.00073 0.00061 -0.00025 -0.00014 -0.00007 0.00013 -0.00017 0.00000 0.00021 0.00035 -0.00002 0.00070 -0.00074 -0.00133 0.00076 0.00054 -0.00007 -0.00032 0.00010 -0.00055 0.00056 0.00026 0.00033 0.00028 -0.00028 -0.00073 0.00048 -0.00008 -0.00048 -0.00020 0.00104 0.00020 -0.00063 0.00014 -0.00015 -0.00007 0.00014 -0.00105 0.00091 0.00033 -0.00007 -0.00034 0.00019 -0.00041 -0.00012 0.00045 0.00023 -0.00025 0.00015 0.00019 0.00018 -0.00066 -0.00023 0.00069 -0.00018 0.00001 -0.00053 0.00046 0.00144 0.00226 0.00207 0.00023 0.00105 0.00086 0.00090 0.00172 0.00153 -0.00275 -0.00223 -0.00213 -0.00287 -0.00235 -0.00225 -0.00326 -0.00274 -0.00264 -0.00072 -0.00042 -0.00100 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0.00061 0.00000 -0.00059 -0.00018 0.00065 -0.00050 0.00056 -0.00109 -0.00020 0.00100 0.00164 0.00167 -0.00031 0.00033 0.00036 0.00053 0.00116 0.00120 -0.00204 -0.00160 -0.00133 -0.00206 -0.00162 -0.00135 -0.00261 -0.00217 -0.00190 -0.00200 -0.00171 -0.00208 -0.00245 -0.00217 -0.00254 -0.00186 -0.00157 -0.00194 0.00036 0.00016 -0.00017 -0.00038 0.00002 -0.00019 0.00201 0.00224 0.00133 0.00232 0.00255 0.00164 0.00195 0.00218 0.00127 0.00241 0.00181 0.00165 0.00168 0.00108 0.00092 0.00157 0.00098 0.00082 -0.00142 -0.00078 -0.00112 -0.00088 -0.00024 -0.00057 0.00259 0.00040 0.00230 0.00012 -0.00012 -0.00026 0.00071 0.00020 0.00007 0.00103 0.00004 -0.00010 0.00086 -0.00268 -0.00035 -0.00241 -0.00007 -0.00273 -0.00039 2.94122 3.00046 2.96109 2.09335 2.87906 2.08090 2.09231 3.00281 2.08909 2.08977 2.96500 2.09771 2.09908 2.87356 2.57195 2.09130 2.08397 2.96559 2.09629 2.09737 2.87701 2.08960 2.08959 2.07861 1.79614 1.90784 1.95061 2.04350 1.91211 1.85554 1.70080 1.97638 1.94671 2.01402 1.93279 1.88912 1.85985 1.93774 1.92940 1.94748 1.91424 1.87579 2.11398 1.89550 1.84894 1.86603 1.87561 1.84773 1.82154 2.12567 2.14491 1.70241 1.92642 1.95830 1.98145 1.98959 1.89977 2.05742 1.90697 1.86124 1.87005 1.90630 1.85204 1.83563 1.90765 1.92875 1.94895 1.97327 1.86969 2.09828 2.08124 2.03946 -0.67433 -2.79998 1.34714 1.50942 -0.61624 -2.75230 -2.72455 1.43298 -0.70309 0.18424 -1.93977 2.26327 -1.90818 2.25100 0.17085 2.26149 0.13748 -1.94267 -0.94180 -3.10923 1.19586 1.09030 -1.07713 -3.05523 -3.04998 1.06577 -0.91233 0.99170 -1.53763 3.08902 0.55970 -1.04074 2.71313 0.38473 -1.68528 2.47577 2.50255 0.43253 -1.68960 -1.70415 2.50902 0.38689 0.81043 -1.32863 2.95988 2.99156 0.85250 -1.14218 -1.31447 2.82965 0.83497 -0.85478 1.17239 -2.92186 1.66590 -2.59011 -0.40117 0.13757 2.89023 -2.27913 0.47354 -1.24579 2.94265 0.88923 0.91190 -1.18284 3.04692 2.91084 0.81610 -1.23733 1.19336 -1.56830 -3.02266 0.49886 -0.91261 2.60890 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000636 0.000079 0.009280 0.001781 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.616067e-06 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 2 3 4 10 5 11 12 6 13 14 7 15 16 6 9 17 18 8 19 20 9 21 22 23 1.5567 1.588 1.5671 1.1078 1.5239 1.1012 1.1071 1.5895 1.1057 1.1057 1.5689 1.1101 1.1108 1.5204 1.3604 1.1063 1.103 1.5695 1.1094 1.1099 1.5224 1.1058 1.1057 1.0998 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0002|-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 = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 4 1 1 1 5 5 11 1 1 1 6 6 13 1 1 1 7 7 15 2 2 6 3 3 3 5 5 17 4 4 4 8 8 19 7 7 7 9 9 21 5 5 8 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 3 4 10 4 10 10 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 6 9 9 5 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 8 23 23 102.9139 109.2735 111.8057 117.1629 109.514 106.2733 97.4441 113.2564 111.5315 115.4214 110.7108 108.2334 106.5436 110.999 110.5685 111.6242 109.6428 107.4887 121.1478 108.6359 105.8634 106.891 107.5021 105.8674 104.3809 121.7571 122.9023 97.5853 110.3193 112.1897 113.5388 114.0123 108.8462 117.8878 109.2621 106.6168 107.1169 109.267 106.1163 105.1389 109.3001 110.5433 111.6767 113.0228 107.1541 120.1909 119.3091 116.8638 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3 3 3 4 4 4 10 10 10 2 2 2 4 4 4 10 10 10 2 2 2 3 3 3 10 10 10 1 1 11 11 12 12 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 2 2 2 9 9 9 2 2 6 6 4 4 4 19 19 19 20 20 20 7 7 21 21 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 6 9 6 9 6 9 5 17 18 5 17 18 5 17 18 8 19 20 8 19 20 8 19 20 3 17 18 3 17 18 8 23 8 23 9 21 22 9 21 22 9 21 22 5 23 5 23 5 -38.6936 -160.521 77.0895 86.5009 -35.3265 -157.716 -156.1355 82.0371 -40.3524 10.673 -111.0488 129.7519 -109.2126 129.0656 9.8663 129.7236 8.0018 -111.1976 -53.8467 -178.0476 68.6368 62.6104 -61.5905 -174.9061 -174.6448 61.1543 -52.1613 56.7992 -88.1085 176.9975 32.0898 -59.6309 155.4615 21.9285 -96.6878 141.775 143.2526 24.6363 -96.9009 -97.7523 143.6314 22.0942 46.2965 -76.2288 169.4939 171.3076 48.7823 -65.495 -75.4039 162.0708 47.7936 -48.8939 67.2178 -167.3463 95.4997 -148.3886 -22.9528 7.7338 165.5751 -130.7163 27.125 -71.3718 168.6163 50.9085 52.2362 -67.7756 174.5165 166.7766 46.7648 -70.9431 68.5286 -89.8373 -173.0475 28.5867 -52.1328 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:8,7,9,4,6,3,2,5,1/CRV:3.3,8.3/rA:23CCCCC3CCCC3HHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s4;s7;s5s8;s1;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.518139 0.000000 1.553884 2.417952 0.000000 1.553388 2.520157 2.622422 0.000000 2.270187 1.497375 2.317181 3.002921 0.000000 2.490636 2.403381 1.543899 3.510061 1.497956 0.000000 2.684793 3.128512 3.299425 1.549449 2.955022 3.668397 0.000000 3.241690 2.912809 3.843657 2.647745 2.436947 3.606799 1.547434 0.000000 3.121211 2.508687 3.238405 3.220939 1.343122 2.459602 2.494515 1.506842 0.000000 1.096793 2.161518 2.181473 2.155272 3.235919 3.315677 3.571418 4.224724 4.181860 0.000000 2.200012 1.093018 3.400643 2.653734 2.198250 3.403409 3.139160 2.717786 2.760379 2.691287 0.000000 2.180386 1.096295 2.807347 3.467194 2.140241 2.681797 4.213284 3.951831 3.341812 2.420535 1.767718 0.000000 2.193967 3.035819 1.096270 3.444865 3.163149 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4.006972 4.764228 1.097586 2.154071 3.418915 4.297749 3.854916 5.134809 5.295261 4.020536 2.481044 2.363892 5.787402 4.948957 1.751280 0.000000 4.291722 3.985649 4.751336 3.551012 3.327174 4.403624 2.163402 1.096816 2.120916 5.285203 3.753035 4.997955 5.836599 4.719082 4.313778 3.855256 5.328274 4.417501 2.526714 2.391567 0.000000 3.437011 2.836570 4.372786 2.890385 2.812308 4.186108 2.202541 1.094871 2.171752 4.260102 2.241060 3.800498 5.350457 4.672737 3.901116 2.816749 4.952297 4.625060 3.094398 2.569315 1.756094 0.000000 3.924516 3.479584 3.666825 3.984574 2.101867 2.692858 3.048599 2.204567 1.088179 5.010063 3.838978 4.225616 4.647606 3.765768 4.716657 4.693087 3.494077 2.413453 2.846749 3.907383 2.365742 3.054463 0.000000 2.3933094 1.8387217 1.4133373 -9.88335 -9.88231 -9.87817 -9.87440 -0.78622 -0.70773 -0.68799 -0.64194 -0.59322 -0.57736 -0.51524 -0.47978 -0.46093 -0.42700 -0.41717 -0.39480 -0.38944 -0.35527 -0.34731 -0.34200 -0.31790 -0.30466 -0.29977 -0.28931 -0.27979 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1 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.17431 0.81413 0.72485 0.55221 0.86747 0.89343 0.86156 0.05093 0.09876 0.05677 1.17420 0.81413 0.72510 0.65663 0.93345 0.87151 0.90273 0.30183 0.09527 0.13895 1.17429 0.81420 0.72635 0.62047 0.91550 0.85168 0.89914 0.18934 0.09869 0.15861 1.17431 0.81420 0.72573 0.62793 0.86189 0.88505 0.91013 0.09579 0.17354 0.17714 1.17443 0.81384 0.75883 0.36043 0.92759 0.79377 0.84508 -0.09548 0.07694 -0.08875 1.17424 0.81419 0.72774 0.63587 0.91261 0.86908 0.90900 0.21718 0.12266 0.23019 1.17431 0.81421 0.72660 0.61770 0.89794 0.86134 0.89755 0.15329 0.06499 0.20319 1.17426 0.81421 0.72776 0.63479 0.89594 0.86303 0.91996 0.16289 0.09927 0.18905 1.17438 0.81404 0.74363 0.53608 0.90863 0.84390 0.85321 0.04416 0.19299 0.22370 0.52436 0.25664 0.51920 0.24428 0.51790 0.26573 0.51999 0.25953 0.51918 0.26449 0.51991 0.27033 0.51919 0.28867 0.51993 0.25946 0.51949 0.25107 0.51883 0.26794 0.51926 0.28049 0.51967 0.27139 0.51744 0.26787 0.52174 0.26740 -0.0887 -1.1883 -0.4434 1.2714 -54.3966 -59.0299 -54.7971 -0.0024 -0.4473 -1.9194 1.6779 -2.9554 1.2774 -0.0024 -0.4473 -1.9194 -3.8819 -0.6959 3.1132 -1.0513 2.2012 3.1670 -0.2564 2.4267 -3.8622 -0.8340 -663.9370 -512.3407 -256.0650 2.4446 -8.3151 2.7239 -6.3848 1.3152 1.6661 -193.5854 -156.3217 -123.7255 -0.6423 -3.5069 0.2162 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:8,7,9,4,6,3,2,5,1/CRV:3.3,8.3/rA:23CCCCC3CCCC3HHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s4;s7;s5s8;s1;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.556691 0.000000 1.587979 2.459650 0.000000 1.567071 2.547432 2.692485 0.000000 2.315215 1.523893 2.340095 3.059044 0.000000 2.546658 2.405163 1.589460 3.641287 1.520413 0.000000 2.731404 3.162312 3.418406 1.568905 3.036311 3.887030 0.000000 3.293393 2.933398 3.935415 2.688515 2.500268 3.777058 1.569454 0.000000 3.092589 2.520950 3.198267 3.174177 1.360406 2.531695 2.455364 1.522380 0.000000 1.107786 2.220727 2.219032 2.157733 3.297515 3.355046 3.606626 4.277988 4.174891 0.000000 2.233757 1.101208 3.446385 2.657734 2.230617 3.423566 3.119181 2.692968 2.781392 2.750917 0.000000 2.216768 1.107122 2.848992 3.495686 2.177449 2.637687 4.259782 3.985357 3.393274 2.478381 1.789221 0.000000 2.236644 3.151435 1.105677 3.480128 3.261890 2.245927 4.429748 5.013582 4.259326 2.358724 4.168835 3.207855 0.000000 2.231152 3.284119 1.105714 2.723534 2.907375 2.220487 3.176390 3.957042 3.348778 2.906831 4.141593 3.865096 1.783235 0.000000 2.190870 3.505402 2.948532 1.110126 3.935533 4.201780 2.169318 3.585992 4.038678 2.478083 3.726769 4.350255 3.543438 2.683982 0.000000 2.154328 2.800531 3.589201 1.110774 3.678424 4.464425 2.177954 3.043014 3.808493 2.373970 2.516995 3.656525 4.262820 3.781567 1.772142 0.000000 3.105791 2.743581 2.229705 4.445371 2.208879 1.106324 4.874621 4.672214 3.406344 3.657049 3.787963 2.503294 2.421536 3.066149 5.016375 5.143020 0.000000 3.441754 3.407096 2.251047 4.287440 2.212035 1.102990 4.236538 4.107080 2.744981 4.303089 4.348062 3.716001 2.859502 2.410429 4.729726 5.223481 1.796914 0.000000 3.124768 3.731779 3.290517 2.200107 3.240712 3.748575 1.109357 2.172267 2.575982 4.053960 3.946023 4.779835 4.299353 2.728466 2.419715 3.078647 4.827057 3.828362 0.000000 3.606628 4.079520 4.427739 2.165461 4.100849 4.994507 1.109884 2.201043 3.420399 4.313219 3.826217 5.169013 5.379951 4.109683 2.490239 2.381073 5.972894 5.324340 1.773720 0.000000 4.361282 4.017423 4.882365 3.601634 3.416901 4.632492 2.198419 1.105752 2.187212 5.349659 3.722475 5.043481 5.980804 4.752254 4.363045 3.922072 5.559559 4.766740 2.547599 2.446257 0.000000 3.429462 2.775392 4.401032 2.902997 2.813045 4.253895 2.214425 1.105699 2.203832 4.253682 2.138433 3.739487 5.401554 4.635754 3.927209 2.863763 4.982561 4.785788 3.098068 2.619330 1.779457 0.000000 3.899763 3.507186 3.617122 3.941656 2.127254 2.791790 3.024998 2.245101 1.099836 5.002142 3.873072 4.294971 4.651508 3.532799 4.634624 4.708922 3.705391 2.548729 2.751706 3.927319 2.478335 3.119317 0.000000 2.4004588 1.7449656 1.3510583 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3370 LenP2D= 12509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.62D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -350.568804413190 -350.626805880159 -0.058001466969 -350.795443232671 -0.168637352513 -350.793645259558 0.001797973114 -350.797358645591 -0.003713386034 -350.797712750650 -0.000354105058 -350.797730136662 -0.000017386012 -350.797730300170 -0.000000163509 -350.797903350077 -0.000173049907 -350.797903670360 -0.000000320283 -350.797903649808 0.000000020552 -350.797903678558 -0.000000028750 -350.797903681687 -0.000000003129 -350.797903681859 -0.000000000172 -350.797903681858 0.000000000001 -350.797903682 15 3.494274969590e+02 -1.765187999787e+03 5.891647477893e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25719154. IVT= 62020 IEndB= 62020 NGot= 2818572288 MDV= 2793859538 LenX= 2793859538 LenY= 2793845173 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.48832909e-02 -4.67523792e-01 -1.74445849e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002818860 -0.016822356 -0.001705582 0.002487506 0.006285388 0.007665878 -0.009207194 -0.009257859 -0.003799661 -0.001063392 0.000116656 0.003255383 -0.003960312 0.014995531 -0.001814637 -0.013986313 0.016320596 0.003053749 -0.002725975 -0.000036600 0.000892252 0.014000993 0.012789747 0.005403932 0.011388347 -0.007371776 -0.007574729 -0.001319586 -0.007828733 0.001458869 0.004557971 0.000046615 0.003051168 -0.006835306 0.000452556 0.003931472 -0.004873003 -0.004823371 -0.000705824 0.002662256 -0.001673936 -0.005001038 -0.000283538 -0.005748031 -0.005158904 0.001825972 -0.003000308 0.007225406 -0.011477549 -0.000465750 -0.000872256 0.001347299 0.005644954 -0.002162507 -0.001418598 0.004536266 -0.006451047 0.006208438 -0.004729339 -0.000541175 0.008470254 0.000562179 -0.000877501 0.002852620 -0.004498584 0.007251673 -0.001469752 0.004506153 -0.006524919 0.016822356 0.006402208 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -350.809197107362 -350.809230898625 -0.000033791263 -350.809230400478 0.000000498147 -350.809231246304 -0.000000845826 -350.809231288158 -0.000000041854 -350.809231297086 -0.000000008928 -350.809231297145 -0.000000000059 -350.809231297157 -0.000000000012 -350.809231297155 0.000000000002 -350.809231297 9 3.488141645673e+02 -1.750775814099e+03 5.823473008285e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25717644. IVT= 62020 IEndB= 62020 NGot= 2818572288 MDV= 2793859538 LenX= 2793859538 LenY= 2793845173 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= 7021 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 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 -9.898819 -9.892520 -9.890968 -9.890763 -9.890205 -9.889267 -9.889166 -9.883753 -9.882382 -0.772671 -0.701608 -0.680068 -0.631783 -0.588508 -0.574282 -0.515850 -0.475379 -0.456269 -0.420194 -0.412257 -0.393012 -0.385998 -0.352109 -0.344094 -0.335786 -0.315983 -0.305835 -0.296337 -0.293017 -0.277925 -0.265548 -0.263169 -0.252281 -0.185007 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1.17271 -0.23345 0.18411 -0.56263 0.14159 -0.87900 0.11350 -0.28738 0.14661 -0.26893 -0.14827 -0.10644 1.81908 1.34641 -0.10784 -1.95442 1.91620 -1.84749 -0.39274 -0.93678 -1.03327 -1.05203 -1.05807 -0.73515 0.32832 0.19416 -1.31910 -0.66922 -1.77676 0.52625 -0.61604 0.75198 0.27395 -0.04821 0.68320 -2.93583 -0.87443 -0.48494 -0.76229 2.10725 0.09767 0.77722 -1.07128 -0.11980 0.02034 -0.00115 -0.02582 0.04035 0.03283 -0.02837 0.07974 0.05052 1 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.17439 0.81415 0.72360 0.57819 0.85645 0.88061 0.84836 0.04549 0.09238 0.06970 1.17427 0.81415 0.72316 0.68182 0.92680 0.85518 0.89084 0.28737 0.10262 0.14151 1.17438 0.81421 0.72549 0.64203 0.90388 0.83400 0.88889 0.18758 0.10182 0.16363 1.17436 0.81422 0.72475 0.64211 0.85211 0.87691 0.90452 0.09265 0.17815 0.17454 1.17449 0.81389 0.75598 0.39674 0.90969 0.78958 0.84201 -0.09682 0.10811 -0.08707 1.17431 0.81422 0.72628 0.66359 0.89552 0.85360 0.90586 0.18293 0.13211 0.23652 1.17436 0.81424 0.72515 0.63203 0.88640 0.85197 0.89237 0.15621 0.06663 0.20417 1.17430 0.81423 0.72533 0.66163 0.89077 0.85393 0.91382 0.16034 0.10062 0.18038 1.17443 0.81409 0.74542 0.52976 0.90098 0.82623 0.85692 0.02841 0.21167 0.21162 0.51953 0.27600 0.51656 0.25994 0.51427 0.27991 0.51619 0.27335 0.51475 0.27221 0.51458 0.28195 0.51432 0.29462 0.51447 0.27895 0.51523 0.26163 0.51462 0.27467 0.51450 0.28951 0.51516 0.27658 0.51325 0.27830 0.51562 0.26815 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 C C C C C C C C C H H H H H H H H H H H H H H -0.083324 -0.597727 -0.435918 -0.434309 0.393408 -0.584935 -0.403532 -0.475355 -0.299512 0.204466 0.223494 0.205818 0.210459 0.213046 0.203477 0.191064 0.206589 0.223145 0.210706 0.195993 0.208259 0.208451 0.216236 0.00000 8.07725648e-03 -4.41456865e-01 -1.55071941e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0205 -1.1221 -0.3942 1.1895 -54.1531 -59.1113 -55.0290 0.0835 -0.3132 -1.9349 1.9447 -3.0135 1.0688 0.0835 -0.3132 -1.9349 -3.3145 -1.9276 4.6466 -1.2148 2.6088 3.6548 0.0136 2.9883 -2.9099 -0.6857 -705.3179 -517.6307 -256.1864 11.8064 -8.9408 10.9100 -4.2886 -0.2222 2.7432 -200.9573 -163.8853 -123.0441 -0.0161 -2.9034 2.4190 0 -350.8092313 2.195E-9 1.366E-4 1.445867,-2.2405004,0.7946334,0.0620522,-0.232876,-1.4385184 C01 [X(C9H14)] 0.0080773 -0.4414569 -0.1550719 @ 0.000033625 0.000049754 0.000016087 -0.000234999 0.000085190 -0.000168109 0.000215142 0.000213938 0.000149064 -0.000183358 -0.000064180 -0.000021706 -0.000360441 -0.000360072 0.000232203 -0.000161437 -0.000282184 -0.000179131 -0.000015967 0.000040184 0.000002581 0.000005198 -0.000055054 -0.000165508 0.000604844 0.000179435 -0.000056872 -0.000019394 0.000071989 0.000079523 -0.000013104 0.000013633 -0.000057250 -0.000032178 -0.000016639 0.000075587 0.000039461 0.000098624 -0.000007915 0.000035797 -0.000093978 -0.000062498 -0.000068476 0.000002052 0.000055931 0.000104232 -0.000003879 -0.000016428 -0.000147146 0.000131673 0.000102703 0.000040978 -0.000001380 0.000106959 -0.000000261 -0.000042417 0.000008438 0.000032848 0.000029400 -0.000003410 0.000052481 -0.000006835 0.000000236 0.000105259 -0.000025577 -0.000021675 -0.000033103 0.000036324 -0.000068812 108.0963 AuxInfo=1/0/N:8,7,9,4,6,3,2,5,1/CRV:3.3,8.3/rA:23CCCCC3CCCC3HHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s4;s7;s5s8;s1;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000140992 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0963 0 1 AuxInfo=1/0/N:8,7,9,4,6,3,2,5,1/CRV:3.3,8.3/rA:23CCCCC3CCCC3HHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s4;s7;s5s8;s1;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13852.inp" -scrdir="/scratch/" chk=000140992-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000140992 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 (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| 0.000697 0.000158 0.044047 0.010907 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.922642e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 468.8051025865 118 272 118 34 34 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 23 23 23 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 0 108.0963 AuxInfo=1/0/N:8,7,9,4,6,3,2,5,1/CRV:3.3,8.3/rA:23CCCCC3CCCC3HHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s4;s7;s5s8;s1;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.556691 0.000000 1.587979 2.459651 0.000000 1.567071 2.547432 2.692485 0.000000 2.315215 1.523893 2.340096 3.059044 0.000000 2.546658 2.405164 1.589460 3.641287 1.520413 0.000000 2.731405 3.162313 3.418407 1.568906 3.036312 3.887030 0.000000 3.293393 2.933398 3.935415 2.688515 2.500268 3.777058 1.569454 0.000000 3.092589 2.520950 3.198267 3.174177 1.360406 2.531695 2.455364 1.522380 0.000000 1.107787 2.220727 2.219032 2.157734 3.297516 3.355047 3.606627 4.277989 4.174891 0.000000 2.233757 1.101208 3.446385 2.657734 2.230618 3.423565 3.119182 2.692968 2.781391 2.750918 0.000000 2.216768 1.107122 2.848992 3.495685 2.177450 2.637687 4.259782 3.985357 3.393274 2.478381 1.789221 0.000000 2.236645 3.151435 1.105676 3.480127 3.261891 2.245928 4.429748 5.013582 4.259326 2.358724 4.168835 3.207854 0.000000 2.231152 3.284119 1.105714 2.723534 2.907376 2.220488 3.176391 3.957042 3.348778 2.906831 4.141593 3.865096 1.783235 0.000000 2.190870 3.505402 2.948531 1.110126 3.935533 4.201780 2.169318 3.585992 4.038678 2.478084 3.726769 4.350254 3.543437 2.683982 0.000000 2.154328 2.800531 3.589201 1.110773 3.678424 4.464425 2.177953 3.043014 3.808493 2.373971 2.516995 3.656525 4.262819 3.781566 1.772142 0.000000 3.105791 2.743581 2.229706 4.445370 2.208879 1.106324 4.874622 4.672214 3.406344 3.657049 3.787963 2.503295 2.421536 3.066149 5.016374 5.143020 0.000000 3.441754 3.407095 2.251048 4.287440 2.212035 1.102990 4.236538 4.107080 2.744981 4.303090 4.348062 3.716001 2.859502 2.410429 4.729725 5.223480 1.796914 0.000000 3.124768 3.731779 3.290517 2.200108 3.240712 3.748575 1.109357 2.172267 2.575983 4.053961 3.946024 4.779835 4.299353 2.728467 2.419715 3.078647 4.827057 3.828361 0.000000 3.606628 4.079519 4.427738 2.165462 4.100849 4.994507 1.109884 2.201042 3.420399 4.313220 3.826217 5.169013 5.379951 4.109683 2.490239 2.381073 5.972894 5.324340 1.773720 0.000000 4.361282 4.017422 4.882365 3.601634 3.416901 4.632491 2.198418 1.105751 2.187212 5.349659 3.722475 5.043481 5.980803 4.752254 4.363044 3.922071 5.559559 4.766740 2.547598 2.446256 0.000000 3.429462 2.775393 4.401032 2.902997 2.813046 4.253895 2.214424 1.105699 2.203832 4.253683 2.138433 3.739487 5.401554 4.635754 3.927209 2.863763 4.982562 4.785788 3.098068 2.619329 1.779457 0.000000 3.899762 3.507185 3.617122 3.941655 2.127254 2.791789 3.024998 2.245101 1.099836 5.002142 3.873072 4.294971 4.651507 3.532799 4.634623 4.708921 3.705391 2.548729 2.751705 3.927318 2.478335 3.119317 0.000000 C9H14 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 0 108.0963 AuxInfo=1/0/N:8,7,9,4,6,3,2,5,1/CRV:3.3,8.3/rA:23CCCCC3CCCC3HHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s4;s7;s5s8;s1;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.4004585 1.7449655 1.3510583 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= 3403 NPrTT= 16884 LenC2= 3370 LenP2D= 12509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.62D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -350.601884904407 -350.654714652793 -0.052829748386 -350.807582581366 -0.152867928573 -350.807562297568 0.000020283799 -350.808424096146 -0.000861798578 -350.809010282755 -0.000586186609 -350.809033961378 -0.000023678623 -350.809080993064 -0.000047031686 -350.809081535869 -0.000000542805 -350.809081472410 0.000000063459 -350.809081586367 -0.000000113957 -350.809081601655 -0.000000015288 -350.809081602034 -0.000000000379 -350.809081602030 0.000000000004 -350.809081602041 -0.000000000011 -350.809081602 15 3.488148641816e+02 -1.750776419349e+03 5.823473709785e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25717608. IVT= 61984 IEndB= 61984 NGot= 939524096 MDV= 914811382 LenX= 914811382 LenY= 914797017 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= 7021 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25722356. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 3.97D-15 1.39D-09 XBig12= 1.40D+02 8.04D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 3.97D-15 1.39D-09 XBig12= 4.07D+01 2.06D+00. 69 vectors produced by pass 2 Test12= 3.97D-15 1.39D-09 XBig12= 3.83D-02 2.08D-02. 69 vectors produced by pass 3 Test12= 3.97D-15 1.39D-09 XBig12= 6.72D-06 2.51D-04. 30 vectors produced by pass 4 Test12= 3.97D-15 1.39D-09 XBig12= 3.79D-10 1.73D-06. 3 vectors produced by pass 5 Test12= 3.97D-15 1.39D-09 XBig12= 1.05D-14 9.80D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 309 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.197 3.945 87.547 2.324 2.808 78.557 179.406 15.258 141.499 13.001 9.287 136.989 (Enter /mnt/data/applications/G09/g09/l716.exe) PT716.600S 2017-07-15T00:25:37.000+02:00 -9.89882 -9.89250 -9.89095 -9.89075 -9.89021 -9.88927 -9.88915 -9.88373 -9.88238 -0.77267 -0.70160 -0.68007 -0.63179 -0.58851 -0.57428 -0.51585 -0.47538 -0.45627 -0.42017 -0.41226 -0.39301 -0.38600 -0.35211 -0.34410 -0.33579 -0.31598 -0.30584 -0.29634 -0.29302 -0.27793 -0.26555 -0.26317 -0.25228 -0.18499 -0.02002 0.08597 0.09707 0.10669 0.10930 0.11574 0.12585 0.13536 0.14008 0.14738 0.15005 0.15959 0.16628 0.18707 0.19053 0.19318 0.20574 0.20928 0.21751 0.22736 0.24121 0.25763 0.26869 0.28365 0.29010 0.29568 0.31058 0.31257 0.32257 0.32806 0.33016 0.34732 0.36882 0.38351 0.39941 0.40994 0.42650 0.43961 0.45233 0.46236 0.47991 0.49031 0.49518 0.50639 0.53187 0.53701 0.54671 0.58231 0.63236 0.66383 0.67603 0.71171 0.82833 0.89106 0.92653 0.95355 0.97086 0.98622 0.99703 1.04552 1.05553 1.07702 1.09092 1.12386 1.13742 1.14312 1.16055 1.18756 1.21996 1.24073 1.28285 1.30311 1.32965 1.47379 1.50201 22.42096 22.53767 22.57276 22.64235 22.64565 22.65661 22.68198 22.69579 22.75019 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 C C C C C C C C C H H H H H H H H H H H H H H -0.083354 -0.597720 -0.435644 -0.434167 0.393598 -0.585166 -0.403524 -0.474753 -0.299892 0.204462 0.223402 0.205824 0.210422 0.212957 0.203442 0.190984 0.206621 0.223177 0.210625 0.195963 0.208172 0.208262 0.216308 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 C C C C C C C C C 0.121108 -0.168494 -0.012265 -0.039740 0.393598 -0.155368 0.003064 -0.058319 -0.083584 0.00000 -4.07319032e-02 4.28047056e-01 -1.85012766e-01 1.03197366e+02 3.94491524e+00 8.75474930e+01 2.32373972e+00 2.80796266e+00 7.85566131e+01 -40.2006 -11.2980 0.0007 0.0008 0.0008 27.9338 150.3818 188.8396 290.4851 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 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 150.3569 188.8212 290.4064 299.4884 344.6848 401.9849 439.1527 491.1441 541.8890 625.8373 714.2337 718.2304 786.0600 810.9289 824.8609 841.8658 870.4682 879.7912 910.2453 940.3431 958.4161 988.8675 999.0036 1017.8866 1062.6458 1089.6569 1114.0508 1136.8030 1161.6367 1168.3977 1181.2829 1191.5485 1211.9958 1243.0869 1262.9129 1279.6886 1288.1168 1296.6376 1312.8314 1331.9430 1350.3123 1359.8436 1456.0887 1457.6976 1462.3604 1466.4700 1475.7965 1492.1025 1683.4092 2948.0719 2960.9082 2984.7415 2992.5121 2994.1521 2998.1704 3002.1193 3008.3887 3019.2742 3053.2021 3054.9000 3079.3133 3087.1931 3094.9719 2.0615 2.1728 2.2826 2.7059 1.9751 3.0874 2.1668 2.2799 1.7790 2.7182 3.1627 3.8206 1.8638 1.6202 2.5570 1.8907 1.6585 2.2728 2.2142 2.1026 2.0815 1.7638 1.8172 1.8113 1.9758 1.8967 1.3241 1.1932 1.2368 1.2016 1.8869 1.6779 1.3298 1.2576 1.2569 1.4316 1.3937 1.4612 1.2532 1.4962 1.4591 1.3192 1.0838 1.0801 1.1074 1.0856 1.1046 1.0984 7.6622 1.0604 1.0619 1.0730 1.0701 1.0649 1.0665 1.0863 1.0751 1.0986 1.1021 1.1029 1.1025 1.0983 1.0925 0.0275 0.0456 0.1134 0.1430 0.1383 0.2939 0.2462 0.3240 0.3078 0.6273 0.9506 1.1612 0.6785 0.6278 1.0250 0.7895 0.7404 1.0365 1.0809 1.0954 1.1265 1.0162 1.0685 1.1057 1.3145 1.3269 0.9683 0.9085 0.9833 0.9665 1.5514 1.4036 1.1509 1.1449 1.1811 1.3812 1.3625 1.4474 1.2726 1.5639 1.5675 1.4372 1.3538 1.3523 1.3953 1.3756 1.4174 1.4408 12.7932 5.4300 5.4848 5.6320 5.6462 5.6249 5.6484 5.7682 5.7327 5.9005 6.0531 6.0642 6.1592 6.1675 6.1658 0.1213 0.4905 0.0304 0.6295 1.5542 0.2736 0.5128 1.2753 1.1867 5.1997 0.8234 14.9289 1.9782 2.5378 9.9276 20.9744 21.6543 3.1971 3.4181 0.1487 2.3111 7.4202 4.4735 2.9070 0.6860 1.3892 0.1678 5.7961 0.1609 3.0781 3.0535 2.9906 0.2601 1.0455 2.1122 1.9609 2.4614 0.9728 0.6864 0.1740 1.4841 0.9225 1.4187 3.5379 5.3748 14.6942 17.0373 11.8248 8.7552 18.1884 53.4579 15.0809 13.7253 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