Gaussian 09 GINC-KIMIK2076 CBGUSER 000078612 EM64L-G09RevD.01 13-Jun-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:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:25CCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27258.inp" -scrdir="/scratch/" chk=000078612.chk nprocshared=4 mem=3GB #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 000078612 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 2 3 10 11 4 12 13 5 14 15 6 16 17 7 18 19 8 20 9 21 22 23 24 25 1.5317 1.5319 1.0965 1.0967 1.5327 1.0969 1.0971 1.5319 1.0976 1.0977 1.504 1.0972 1.0972 1.5005 1.0968 1.0972 1.3381 1.0884 1.3377 1.0867 1.085 1.0832 1.0845 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 10 1 1 1 4 4 12 1 1 1 5 5 14 2 2 2 6 6 16 3 3 3 7 7 18 4 4 8 5 5 9 6 6 22 7 7 24 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 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 10 11 10 11 11 4 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 20 9 21 21 22 23 23 24 25 25 111.2149 109.7197 109.6515 109.5852 109.3608 107.2214 111.2131 109.3832 109.0619 109.9301 109.7513 107.4175 113.0658 109.2662 109.0996 109.2365 109.3191 106.6514 116.6006 109.0871 108.7817 107.655 107.6658 106.6091 113.0251 109.2667 109.1665 108.2083 110.4164 106.5429 127.5019 115.2018 117.2955 124.0014 117.321 118.6744 120.084 122.4907 117.4253 120.4145 121.5756 118.0099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 10 10 10 11 11 11 2 2 2 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 1 1 1 14 14 14 15 15 15 2 2 16 16 17 17 3 3 18 18 19 19 4 4 20 20 5 5 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 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 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 4 12 13 4 12 13 4 12 13 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 8 20 8 20 9 21 9 21 9 21 22 23 22 23 24 25 24 25 178.3544 -60.0328 57.1799 -60.2385 61.3742 178.587 57.275 178.8878 -63.8995 -178.863 -56.9802 59.2682 59.6515 -178.4658 -62.2173 -57.6133 64.2695 -179.4821 -178.994 -56.8395 59.0831 59.7126 -178.1329 -62.2103 -58.2242 63.9303 179.8529 -179.0383 60.4164 -55.7399 59.0622 -61.483 -177.6394 -57.2929 -177.8381 66.0055 2.7147 -177.622 -120.1856 59.4777 125.2207 -55.116 119.8938 -60.7694 -118.9598 60.377 -2.7107 176.6261 179.8292 -0.1996 0.1719 -179.8568 179.6702 -0.3768 0.3418 -179.7053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3465 LenP2D= 11950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.72D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00308 0.00340 0.00347 0.00443 0.00740 0.01620 0.01696 0.02880 0.02908 0.02914 0.02999 0.03464 0.03496 0.03506 0.03682 0.04119 0.04727 0.04809 0.04892 0.05233 0.05472 0.08306 0.08357 0.08424 0.09268 0.10034 0.12176 0.12239 0.12258 0.12913 0.13256 0.15602 0.15993 0.16000 0.16002 0.16036 0.16133 0.20971 0.21904 0.21939 0.21989 0.21996 0.22140 0.24693 0.28961 0.29199 0.29265 0.30636 0.32422 0.33269 0.33731 0.33952 0.33961 0.33974 0.34007 0.34026 0.34038 0.34060 0.34074 0.34832 0.35060 0.35363 0.35417 0.35510 0.35597 0.37397 0.57650 0.61757 RFO step: Lambda=-3.18394652D-08. 1 2 3 0.00111477 0.00000112 0.00000000 0.00000064 0.00000008 0.00000008 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 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 2.92007 2.91975 2.09816 2.09860 2.91483 2.09551 2.09602 2.93443 2.09745 2.09421 2.86706 2.10124 2.10138 2.86121 2.09999 2.09292 2.56556 2.08211 2.56445 2.08340 2.07117 2.07051 2.07120 2.07392 1.97360 1.90953 1.90918 1.90752 1.90595 1.85426 1.96630 1.90887 1.90792 1.91042 1.90947 1.85768 1.96990 1.90818 1.91586 1.90614 1.90357 1.85674 2.02734 1.90583 1.90654 1.89144 1.89134 1.83126 1.96826 1.88814 1.91446 1.90849 1.91794 1.86335 2.21161 2.00682 2.06475 2.19186 2.01679 2.07450 2.11603 2.13323 2.03393 2.12492 2.12057 2.03769 3.13236 -1.02208 1.00550 -1.02038 1.10837 3.13595 1.00417 3.13292 -1.12268 3.14096 -1.01701 1.01354 1.00939 3.13460 -1.11803 -1.01223 1.11298 -3.13965 -3.13900 -0.99443 0.99916 1.01631 -3.12230 -1.12871 -1.01302 1.13155 3.12514 3.08046 0.96738 -1.05896 0.95410 -1.15898 3.09787 -1.06840 3.10171 1.07537 -0.00149 3.14026 -2.15358 0.98818 2.15146 -0.98997 2.12094 -1.01142 -2.06079 1.09003 -0.02088 3.12994 3.14153 -0.00063 -0.00023 3.14080 -3.13560 0.00591 -0.00351 3.13800 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00006 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00008 0.00003 -0.00001 -0.00002 0.00005 -0.00001 -0.00001 -0.00011 0.00001 0.00006 0.00001 -0.00005 -0.00001 0.00003 0.00004 0.00004 0.00006 0.00004 0.00008 0.00000 0.00003 0.00002 0.00002 0.00000 -0.00017 0.00003 -0.00002 -0.00002 0.00009 0.00011 -0.00011 -0.00007 0.00003 0.00002 0.00005 0.00008 0.00005 -0.00008 -0.00004 0.00006 0.00000 0.00000 -0.00009 0.00003 -0.00006 0.00006 -0.00011 0.00020 0.00016 0.00013 0.00002 -0.00021 -0.00003 -0.00009 0.00010 -0.00005 -0.00005 -0.00010 0.00012 -0.00001 -0.00008 0.00002 0.00007 -0.00012 0.00001 0.00011 -0.00023 -0.00032 -0.00025 -0.00035 -0.00044 -0.00037 -0.00020 -0.00030 -0.00023 -0.00066 -0.00060 -0.00067 -0.00058 -0.00052 -0.00059 -0.00075 -0.00069 -0.00076 0.00071 0.00075 0.00097 0.00085 0.00090 0.00111 0.00072 0.00076 0.00098 0.00062 0.00069 0.00070 0.00064 0.00071 0.00072 0.00060 0.00067 0.00069 -0.00110 -0.00095 -0.00113 -0.00098 -0.00133 -0.00119 0.00122 0.00115 0.00135 0.00128 0.00111 0.00104 0.00011 0.00012 -0.00004 -0.00004 -0.00014 -0.00036 -0.00006 -0.00028 0.00005 0.00004 -0.00001 -0.00001 0.00005 0.00000 -0.00002 -0.00013 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00003 0.00004 0.00000 -0.00006 0.00000 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00004 -0.00002 0.00004 -0.00003 0.00002 0.00008 -0.00003 -0.00003 -0.00001 -0.00007 0.00004 -0.00001 -0.00004 -0.00007 0.00001 0.00010 0.00002 -0.00004 0.00000 -0.00001 0.00002 0.00005 -0.00002 0.00004 -0.00001 0.00005 0.00007 -0.00009 -0.00006 -0.00006 0.00008 -0.00001 0.00004 0.00001 -0.00005 -0.00002 -0.00003 0.00005 -0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00003 0.00005 -0.00001 0.00002 0.00004 0.00043 0.00041 0.00037 0.00044 0.00042 0.00037 0.00041 0.00039 0.00034 -0.00031 -0.00031 -0.00034 -0.00033 -0.00033 -0.00036 -0.00034 -0.00034 -0.00036 0.00054 0.00044 0.00050 0.00059 0.00049 0.00055 0.00051 0.00041 0.00046 -0.00045 -0.00047 -0.00044 -0.00046 -0.00045 -0.00047 0.00115 0.00073 0.00120 0.00078 0.00111 0.00070 0.00005 0.00018 0.00007 0.00020 -0.00057 0.00008 -0.00014 0.00051 0.00013 0.00007 -0.00002 -0.00003 0.00010 0.00000 -0.00002 -0.00024 0.00002 0.00003 0.00002 -0.00007 0.00000 0.00006 0.00008 0.00004 0.00000 0.00004 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00014 -0.00001 -0.00004 0.00002 0.00006 0.00014 -0.00002 -0.00009 0.00001 0.00001 -0.00001 0.00011 0.00004 -0.00012 -0.00012 0.00007 0.00010 0.00002 -0.00014 0.00004 -0.00007 0.00009 -0.00006 0.00017 0.00019 0.00012 0.00007 -0.00014 -0.00012 -0.00015 0.00004 0.00002 -0.00006 -0.00006 0.00012 -0.00006 -0.00010 -0.00001 0.00012 -0.00014 -0.00001 0.00015 -0.00026 -0.00033 -0.00024 -0.00035 -0.00041 -0.00032 -0.00021 -0.00027 -0.00019 -0.00023 -0.00019 -0.00031 -0.00013 -0.00010 -0.00021 -0.00034 -0.00030 -0.00042 0.00040 0.00044 0.00063 0.00052 0.00056 0.00075 0.00038 0.00043 0.00062 0.00116 0.00113 0.00120 0.00123 0.00120 0.00127 0.00112 0.00108 0.00115 -0.00154 -0.00141 -0.00156 -0.00144 -0.00178 -0.00165 0.00237 0.00188 0.00255 0.00206 0.00223 0.00173 0.00017 0.00029 0.00003 0.00016 -0.00071 -0.00028 -0.00020 0.00023 2.92020 2.91982 2.09814 2.09857 2.91493 2.09550 2.09599 2.93418 2.09747 2.09425 2.86708 2.10118 2.10138 2.86127 2.10007 2.09296 2.56555 2.08215 2.56449 2.08340 2.07118 2.07052 2.07121 2.07391 1.97345 1.90952 1.90913 1.90753 1.90601 1.85440 1.96628 1.90878 1.90793 1.91044 1.90946 1.85780 1.96994 1.90806 1.91574 1.90622 1.90367 1.85676 2.02720 1.90586 1.90648 1.89153 1.89128 1.83143 1.96845 1.88826 1.91453 1.90836 1.91783 1.86320 2.21165 2.00684 2.06469 2.19180 2.01691 2.07444 2.11593 2.13321 2.03405 2.12479 2.12056 2.03784 3.13210 -1.02240 1.00527 -1.02072 1.10796 3.13563 1.00396 3.13265 -1.12287 3.14073 -1.01720 1.01324 1.00926 3.13451 -1.11824 -1.01257 1.11268 -3.14006 -3.13861 -0.99398 0.99979 1.01683 -3.12173 -1.12795 -1.01264 1.13198 3.12576 3.08162 0.96851 -1.05776 0.95534 -1.15778 3.09914 -1.06728 3.10279 1.07652 -0.00304 3.13885 -2.15514 0.98674 2.14968 -0.99162 2.12331 -1.00955 -2.05824 1.09209 -0.01865 3.13168 -3.14149 -0.00033 -0.00020 3.14096 -3.13631 0.00563 -0.00372 3.13823 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000009 0.005151 0.001115 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.081158e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 2 3 10 11 4 12 13 5 14 15 6 16 17 7 18 19 8 20 9 21 22 23 24 25 1.5452 1.5451 1.1103 1.1105 1.5425 1.1089 1.1092 1.5528 1.1099 1.1082 1.5172 1.1119 1.112 1.5141 1.1113 1.1075 1.3576 1.1018 1.357 1.1025 1.096 1.0957 1.096 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 10 1 1 1 4 4 12 1 1 1 5 5 14 2 2 2 6 6 16 3 3 3 7 7 18 4 4 8 5 5 9 6 6 22 7 7 24 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 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 10 11 10 11 11 4 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 20 9 21 21 22 23 23 24 25 25 113.0787 109.408 109.3877 109.2926 109.203 106.2413 112.6606 109.3704 109.3159 109.4593 109.4046 106.4374 112.867 109.3304 109.7704 109.214 109.0665 106.3836 116.158 109.1958 109.2369 108.3717 108.3656 104.9234 112.7729 108.1826 109.6905 109.3486 109.8901 106.7621 126.716 114.9823 118.3017 125.5844 115.5534 118.8602 121.2396 122.2249 116.5355 121.7492 121.4995 116.7513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 10 10 10 11 11 11 2 2 2 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 1 1 1 14 14 14 15 15 15 2 2 16 16 17 17 3 3 18 18 19 19 4 4 20 20 5 5 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 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 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 4 12 13 4 12 13 4 12 13 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 8 20 8 20 9 21 9 21 9 21 22 23 22 23 24 25 24 179.4709 -58.5608 57.6112 -58.4634 63.5048 179.6768 57.5348 179.5031 -64.325 179.964 -58.2703 58.0718 57.8338 179.5994 -64.0584 -57.9963 63.7693 -179.8885 -179.8517 -56.9764 57.2478 58.2304 -178.8944 -64.6702 -58.042 64.8332 179.0574 176.4973 55.4266 -60.6739 54.666 -66.4047 177.4948 -61.2147 177.7146 61.6141 -0.0855 179.9237 -123.3909 56.6183 123.2696 -56.7212 121.5209 -57.9503 -118.0746 62.4542 -1.1963 179.3325 -180.0036 -0.0359 -0.0131 179.9546 -179.6567 0.3386 -0.2014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 108.0963 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:25CCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.531699 0.000000 1.531940 2.528074 0.000000 2.528670 1.532694 3.890185 0.000000 2.555902 3.907259 1.531947 5.083936 0.000000 3.912416 2.583711 5.109574 1.504006 6.435605 0.000000 3.896016 5.057133 2.529118 6.383852 1.500474 7.638248 0.000000 4.532782 3.021298 5.436442 2.550091 6.895613 1.338108 7.919665 0.000000 4.890350 6.064152 3.589650 7.367460 2.507113 8.629161 1.337669 8.913754 0.000000 1.096502 2.163750 2.162246 2.770570 2.798379 4.194551 4.188057 4.963609 4.950202 0.000000 1.096698 2.163027 2.159520 2.745951 2.779114 4.166370 4.183576 4.923177 5.277014 1.765536 0.000000 2.159763 1.096923 2.763509 2.167620 4.198337 2.851275 5.180862 2.997365 6.034717 2.499256 3.066385 0.000000 2.155792 1.097129 2.735770 2.165496 4.165638 2.837722 5.149486 2.945506 6.279214 3.064041 2.510369 1.768447 0.000000 2.158979 2.737618 1.097601 4.156347 2.158603 5.212491 2.768058 5.362857 3.992083 3.065273 2.512046 3.074072 2.486200 0.000000 2.156896 2.753351 1.097679 4.182932 2.159721 5.251483 2.755780 5.422839 3.529978 2.499152 3.062094 2.533525 3.061897 1.760710 0.000000 2.734201 2.157045 4.152424 1.097202 5.170664 2.113492 6.533810 3.219635 7.599723 3.076538 2.493309 3.067240 2.513578 4.326991 4.691838 0.000000 2.747405 2.153099 4.176405 1.097187 5.208313 2.113620 6.566928 3.245136 7.409335 2.534582 3.063794 2.500117 3.063203 4.689547 4.369247 1.759512 0.000000 2.799649 4.204693 2.158418 5.213248 1.096829 6.606214 2.117302 7.163764 3.185722 3.153348 2.574000 4.737539 4.357835 2.491724 3.063120 5.065872 5.407988 0.000000 2.761872 4.191762 2.157408 5.196899 1.097202 6.606390 2.145666 7.190307 2.632986 2.554118 3.067112 4.393085 4.697024 3.061678 2.521993 5.336749 5.087498 1.758467 0.000000 4.727725 3.547875 6.040347 2.200177 7.282112 1.088421 8.556824 2.076287 9.533227 4.877496 4.858526 3.848277 3.856298 6.195646 6.224450 2.511607 2.485377 7.384748 7.371949 0.000000 4.323399 5.314534 2.888337 6.702434 2.220186 7.862982 1.086731 8.021705 2.089352 4.838358 4.523584 5.486969 5.178829 2.692946 3.180470 6.804546 7.046630 2.551115 3.105749 8.823874 0.000000 5.614008 4.105877 6.510337 3.517421 7.977536 2.103182 8.979579 1.085025 9.966538 6.013837 5.974925 4.028128 3.985574 6.401626 6.461631 4.098666 4.117346 8.240456 8.269323 2.381295 9.053218 0.000000 4.245693 2.729139 4.872149 2.849348 6.386535 2.126304 7.261635 1.083240 8.249977 4.803295 4.754178 2.539958 2.446396 4.689838 4.766209 3.579264 3.622417 6.735053 6.779512 3.064303 7.287483 1.852943 0.000000 5.860231 6.950721 4.471427 8.314660 3.489810 9.523017 2.105795 9.712606 1.084509 5.986536 6.246352 6.873428 7.071269 4.706237 4.340061 8.561158 8.407120 4.087253 3.713915 10.462676 2.408227 10.745606 8.977836 0.000000 4.968645 6.204000 3.882072 7.392628 2.763167 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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 24 H 1S 2S 25 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 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|24 H 1S|2S|25 H 1S|2S 1.17426 0.81418 0.72451 0.61124 0.86723 0.88476 0.92182 0.04433 0.13715 0.20088 1.17425 0.81423 0.72483 0.60525 0.86231 0.88755 0.92673 0.04983 0.13219 0.20221 1.17428 0.81422 0.72676 0.60013 0.85856 0.88671 0.92488 0.03333 0.14168 0.22285 1.17424 0.81419 0.72843 0.61735 0.87084 0.89889 0.92207 0.03369 0.16858 0.19254 1.17424 0.81419 0.72818 0.63333 0.87306 0.88964 0.92931 0.07654 0.13768 0.20817 1.17448 0.81413 0.76120 0.45547 0.90674 0.93622 0.73737 0.04058 0.02303 0.23590 1.17448 0.81409 0.76291 0.43198 0.87576 0.81321 0.89354 0.04151 0.13952 0.10406 1.17440 0.81425 0.75329 0.56974 0.93882 0.93207 0.76439 0.22290 0.12255 0.29117 1.17443 0.81425 0.75564 0.56869 0.89545 0.84070 0.89353 0.18960 0.27871 0.19662 0.51922 0.28147 0.51879 0.28924 0.51783 0.27487 0.51806 0.28142 0.51895 0.28173 0.51783 0.26683 0.51509 0.27362 0.51545 0.27477 0.51607 0.27971 0.51747 0.27667 0.52213 0.27543 0.52212 0.25317 0.51762 0.27220 0.52022 0.24916 0.51853 0.26403 0.51862 0.25603 -0.1453 -0.5527 -0.1538 0.5918 -61.6536 -56.9991 -57.7570 2.3887 -0.3598 -1.5912 -2.8504 1.8041 1.0462 2.3887 -0.3598 -1.5912 -17.9456 0.2470 -0.7697 -5.6373 2.8364 4.4824 10.4606 -2.9332 -2.1747 -3.2548 -3345.0173 -258.0043 -125.7709 80.7209 7.7357 -2.7742 2.3299 -6.1541 -0.0673 -588.4937 -606.3539 -61.4034 -25.2414 -4.8120 5.3377 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:25CCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.545233 0.000000 1.545065 2.578127 0.000000 2.569727 1.542463 3.953303 0.000000 2.581309 3.965048 1.552831 5.150994 0.000000 3.955851 2.596995 5.174092 1.517185 6.509790 0.000000 3.930275 5.131550 2.554192 6.465669 1.514088 7.726380 0.000000 4.555667 3.023380 5.476416 2.570583 6.952076 1.357635 7.987751 0.000000 4.988539 6.193936 3.654898 7.513181 2.554468 8.774567 1.357050 9.022135 0.000000 1.110298 2.181906 2.180265 2.802801 2.806368 4.233589 4.233397 4.981347 5.074368 0.000000 1.110529 2.181816 2.179275 2.795254 2.806334 4.226691 4.196867 4.977935 5.354219 1.776442 0.000000 2.180376 1.108895 2.812002 2.179095 4.257829 2.847543 5.273444 2.952016 6.182824 2.533956 3.096684 0.000000 2.179871 1.109164 2.803800 2.178588 4.252482 2.845392 5.236196 2.949783 6.406674 3.096413 2.538653 1.776503 0.000000 2.180476 2.809454 1.109924 4.242310 2.185779 5.304334 2.761508 5.439289 4.008634 3.096037 2.532575 3.142061 2.577892 0.000000 2.184881 2.814115 1.108209 4.253597 2.182591 5.315597 2.809344 5.446648 3.618959 2.541431 3.097901 2.592764 3.131267 1.775940 0.000000 2.787638 2.177941 4.229618 1.111931 5.252276 2.145148 6.616577 3.277299 7.745659 3.114151 2.551781 3.094881 2.538815 4.423845 4.776801 0.000000 2.790453 2.178529 4.237235 1.112004 5.259349 2.145123 6.648458 3.276660 7.565593 2.563178 3.106235 2.539026 3.095081 4.773942 4.446897 1.763461 0.000000 2.772287 4.220237 2.173280 5.224852 1.111269 6.638526 2.154599 7.203351 3.247428 3.085133 2.536307 4.762182 4.422999 2.541056 3.088130 5.087837 5.386059 0.000000 2.835955 4.271638 2.190169 5.297684 1.107528 6.704195 2.158726 7.252369 2.681371 2.607343 3.167235 4.456706 4.802364 3.101541 2.526056 5.466260 5.170520 1.780852 0.000000 4.787495 3.573320 6.119300 2.219868 7.368409 1.101803 8.656848 2.115549 9.699428 4.936754 4.927325 3.869606 3.867173 6.295587 6.309408 2.528644 2.529209 7.417174 7.492099 0.000000 4.298799 5.332785 2.870490 6.724090 2.224414 7.892959 1.102486 8.041712 2.121638 4.836989 4.467198 5.533736 5.204155 2.626738 3.207579 6.819761 7.074953 2.585237 3.121804 8.859664 0.000000 5.650523 4.119394 6.554596 3.558523 8.041341 2.141919 9.049369 1.096016 10.074794 6.050155 6.046108 3.992579 3.989944 6.477189 6.485089 4.176001 4.175547 8.291835 8.340509 2.448652 9.072007 0.000000 4.237688 2.714113 4.881100 2.863591 6.414875 2.151761 7.302603 1.095667 8.317475 4.786940 4.787279 2.454123 2.453239 4.745841 4.748249 3.639457 3.638101 6.764176 6.798486 3.109858 7.292250 1.864060 0.000000 5.959704 7.084819 4.541763 8.463616 3.550126 9.671533 2.146667 9.824198 1.096030 6.119192 6.318676 7.032008 7.197372 4.719558 4.440647 8.705344 8.572697 4.167389 3.774233 10.631168 2.466155 10.853717 9.050764 0.000000 5.118615 6.378077 3.979720 7.590240 2.827023 8.890652 2.145309 9.227049 1.097473 4.962747 5.543148 6.307297 6.767057 4.580813 3.852512 7.867013 7.480985 3.561636 2.495833 9.761497 3.111179 10.284068 8.592420 1.867777 0.000000 6.3392002 0.4134878 0.3986590 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= 120 120 120 120 120 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3452 LenP2D= 11886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.88D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -351.737856852185 -351.832002500411 -0.094145648226 -351.992604302324 -0.160601801914 -351.991327994395 0.001276307929 -351.993934939388 -0.002606944993 -351.994060467697 -0.000125528309 -351.994062994508 -0.000002526811 -351.994035792402 0.000027202106 -351.994035811487 -0.000000019085 -351.994035873919 -0.000000062432 -351.994035908737 -0.000000034818 -351.994035911603 -0.000000002866 -351.994035911620 -0.000000000017 -351.994035911620 0.000000000000 -351.994035912 14 3.504337902867e+02 -1.637777140835e+03 5.242520325482e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29207023. IVT= 64716 IEndB= 64716 NGot= 402653184 MDV= 374437213 LenX= 374437213 LenY= 374421888 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.71575335e-02 -2.17454333e-01 -6.05179488e-02 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 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001430008 0.007638432 -0.001767928 -0.003059051 -0.007240205 -0.000084927 -0.000822520 -0.001858594 0.000251068 -0.001839076 0.007484841 0.000413976 0.001233472 0.000778360 -0.001172484 0.003117040 -0.011929768 0.001269110 -0.008962306 -0.005550232 -0.002570758 -0.003299714 0.012388650 -0.001414913 0.011721888 0.004275865 0.006076545 0.000713943 -0.004898399 0.006519594 -0.000330772 -0.006269179 -0.005424752 -0.000615242 0.005445699 0.004665599 -0.000940589 0.004686164 -0.005565082 -0.001058046 0.004615271 -0.006122962 0.000907545 0.004873559 0.004661285 0.001160936 -0.007579037 -0.005003834 0.001262708 -0.006742523 0.006194348 -0.002526526 -0.006475800 -0.006767740 0.002294307 -0.003065715 0.005651471 -0.006270538 -0.006938727 0.001297649 -0.001758961 0.005189567 -0.008558232 -0.006391350 0.004656438 -0.000333256 0.005360477 0.006299534 -0.001007115 0.007480291 0.004201027 0.001475956 0.001192075 -0.003985231 0.007317382 0.012388650 0.005101262 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -351.998134885831 -351.998145008260 -0.000010122429 -351.998145020794 -0.000000012534 -351.998145031533 -0.000000010739 -351.998145036941 -0.000000005408 -351.998145037512 -0.000000000571 -351.998145037518 -0.000000000006 -351.998145037515 0.000000000002 -351.998145038 8 3.499288133146e+02 -1.627941050821e+03 5.196365649867e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29205545. IVT= 64716 IEndB= 64716 NGot= 402653184 MDV= 374437213 LenX= 374437213 LenY= 374421888 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= 7503 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 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 -9.901804 -9.901398 -9.896024 -9.894008 -9.890334 -9.889533 -9.888649 -9.886883 -9.885075 -0.735084 -0.717498 -0.685416 -0.646274 -0.602770 -0.554134 -0.517920 -0.491793 -0.477147 -0.426898 -0.412854 -0.405510 -0.384046 -0.379899 -0.362549 -0.347975 -0.335340 -0.319428 -0.309139 -0.297633 -0.290948 -0.284984 -0.277013 -0.270551 -0.218655 -0.218488 -0.018489 -0.015345 0.085672 0.095072 0.100414 0.113008 0.119834 0.129000 0.132822 0.145150 0.151106 0.158668 0.166891 0.174157 0.178775 0.185928 0.188773 0.192801 0.204455 0.216222 0.216518 0.236707 0.238369 0.247658 0.254955 0.284767 0.290866 0.298281 0.305296 0.310745 0.314041 0.320004 0.341585 0.346539 0.359109 0.363477 0.380112 0.391312 0.392512 0.413192 0.417713 0.441584 0.452417 0.459806 0.489380 0.506193 0.514599 0.528331 0.568728 0.574987 0.598974 0.604150 0.686509 0.768401 0.833837 0.866555 0.883451 0.890506 0.945851 0.959883 0.993906 0.998834 1.002895 1.011920 1.058070 1.089853 1.139015 1.140884 1.148606 1.164233 1.173394 1.175862 1.217459 1.254494 1.294224 1.363981 1.395165 1.499700 22.395417 22.445396 22.539208 22.598187 22.640652 22.663938 22.685310 22.697185 22.701425 15.957692 15.957211 15.957569 15.957591 15.958388 15.957993 15.958013 15.957045 15.956875 1.349861 1.427642 1.487540 1.505536 1.473753 1.412130 1.227180 1.238806 1.295236 0.855026 0.967566 0.990288 1.018278 1.121337 1.202090 1.148206 1.106379 1.176200 1.215518 1.166772 1.113374 1.203619 1.031112 1.399369 1.130038 1.083173 1.313056 1.289191 0.949903 1.101109 0.961944 1.019701 1.096147 1.014910 1.180580 1.199984 1.067685 1.372001 1.074136 1.124265 1.140951 1.257609 1.104729 1.112783 1.249257 1.180139 0.941991 1.461306 1.432492 1.217771 1.296908 1.172752 1.197448 1.297876 1.311263 1.089673 1.195368 1.495434 1.425618 1.404994 1.455392 1.564287 2.087642 1.681496 1.697974 1.436519 1.874916 1.837980 2.078655 2.121711 1.519553 1.772699 2.374039 2.130649 1.990795 2.479604 1.998874 2.792495 2.353920 1.792827 3.009635 2.932198 2.998314 3.058899 3.015426 3.092432 2.913394 2.894525 2.749735 2.920376 2.602257 2.527641 2.586629 2.580865 2.545416 2.595114 2.634671 2.572504 2.718914 2.666730 2.751359 2.814034 2.749972 2.786623 57.401601 57.396063 57.411557 57.412104 57.402405 57.393336 57.374927 57.390110 57.383865 3.499288133146D+02 PT454S 2017-06-13T08:57:15.000+02:00 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 C C C C C C C C C H H H H H H H H H H H H H H H H -0.380360 -0.379382 -0.383394 -0.420811 -0.464338 -0.085118 -0.051050 -0.583586 -0.607619 0.199315 0.191967 0.207299 0.200518 0.199324 0.215339 0.211285 0.209782 0.204222 0.205863 0.202448 0.224710 0.210177 0.230615 0.217441 0.225353 0.00000 -9.88953 -9.88865 -9.88688 -9.88508 -0.73508 -0.71750 -0.68542 -0.64627 -0.60277 -0.55413 -0.51792 -0.49179 -0.47715 -0.42690 -0.41285 -0.40551 -0.38405 -0.37990 -0.36255 -0.34797 -0.33534 -0.31943 -0.30914 -0.29763 -0.29095 -0.28498 -0.27701 -0.27055 -0.21865 -0.21849 -0.01849 -0.01534 0.08567 0.09507 0.10041 0.11301 0.11983 0.12900 0.13282 0.14515 0.15111 0.15867 0.16689 0.17416 0.17877 0.18593 0.18877 0.19280 0.20446 0.21622 0.21652 0.23671 0.23837 0.24766 0.25496 0.28477 0.29087 0.29828 0.30530 0.31074 0.31404 0.32000 0.34158 0.34654 0.35911 0.36348 0.38011 0.39131 0.39251 0.41319 0.41771 0.44158 0.45242 0.45981 0.48938 0.50619 0.51460 0.52833 0.56873 0.57499 0.59897 0.60415 0.68651 0.76840 0.83384 0.86655 0.88345 0.89051 0.94585 0.95988 0.99391 0.99883 1.00290 1.01192 1.05807 1.08985 1.13901 1.14088 1.14861 1.16423 1.17339 1.17586 1.21746 1.25449 1.29422 1.36398 1.39516 1.49970 22.39542 22.44540 22.53921 22.59819 22.64065 22.66394 22.68531 22.69718 22.70143 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 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 -9.90180 -9.90140 -9.89602 -9.89401 -9.89033 -9.88953 -9.88865 -9.88688 -9.88508 -0.73508 -0.71750 -0.68542 -0.64627 -0.60277 -0.55413 -0.51792 -0.49179 -0.47715 -0.42690 -0.41285 -0.40551 -0.38405 -0.37990 -0.36255 -0.34797 -0.33534 -0.31943 -0.30914 -0.29763 -0.29095 -0.28498 -0.27701 -0.27055 -0.21865 -0.21849 -0.01849 -0.01534 0.08567 0.09507 0.10041 0.11301 0.11983 0.12900 0.13282 0.14515 0.15111 0.15867 0.16689 0.17416 0.17877 0.18593 0.18877 0.19280 0.20446 0.21622 0.21652 0.23671 0.23837 0.24766 0.25496 0.28477 0.29087 0.29828 0.30530 0.31074 0.31404 0.32000 0.34158 0.34654 0.35911 0.36348 0.38011 0.39131 0.39251 0.41319 0.41771 0.44158 0.45242 0.45981 0.48938 0.50619 0.51460 0.52833 0.56873 0.57499 0.59897 0.60415 0.68651 0.76840 0.83384 0.86655 0.88345 0.89051 0.94585 0.95988 0.99391 0.99883 1.00290 1.01192 1.05807 1.08985 1.13901 1.14088 1.14861 1.16423 1.17339 1.17586 1.21746 1.25449 1.29422 1.36398 1.39516 1.49970 22.39542 22.44540 22.53921 22.59819 22.64065 22.66394 22.68531 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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 24 H 1S 2S 25 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 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|24 H 1S|2S|25 H 1S|2S 1.17430 0.81420 0.72283 0.62696 0.85937 0.87815 0.91487 0.04481 0.14124 0.18825 1.17429 0.81425 0.72342 0.61771 0.85541 0.88224 0.92039 0.05026 0.13516 0.19794 1.17432 0.81424 0.72535 0.61606 0.84878 0.87988 0.91910 0.03725 0.14241 0.22220 1.17428 0.81421 0.72641 0.63425 0.86408 0.89189 0.91419 0.03546 0.16868 0.19479 1.17429 0.81421 0.72637 0.64891 0.86309 0.88273 0.92244 0.07957 0.13829 0.20484 1.17452 0.81417 0.76068 0.47314 0.89871 0.92892 0.73110 0.04200 0.01464 0.24017 1.17452 0.81412 0.76248 0.44611 0.87087 0.80301 0.88577 0.03630 0.14155 0.09996 1.17444 0.81429 0.75265 0.58437 0.93214 0.92443 0.75678 0.21510 0.11697 0.29832 1.17446 0.81429 0.75430 0.58485 0.89015 0.83073 0.88747 0.18374 0.27904 0.19846 0.51357 0.29578 0.51326 0.30198 0.51305 0.28661 0.51302 0.28934 0.51369 0.29240 0.51340 0.27475 0.50940 0.28391 0.50934 0.28334 0.50998 0.29265 0.51301 0.28192 0.51592 0.28547 0.51559 0.27230 0.51267 0.28080 0.51501 0.26066 0.51324 0.27287 0.51302 0.26970 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 C C C C C C C C C H H H H H H H H H H H H H H H H -0.364988 -0.371078 -0.379591 -0.418229 -0.454742 -0.078065 -0.034691 -0.569477 -0.597489 0.190641 0.184755 0.200343 0.197638 0.193912 0.211851 0.206694 0.207319 0.197368 0.205063 0.198612 0.212112 0.206529 0.224328 0.213896 0.217287 0.00000 -6.89764731e-02 -2.14048877e-01 -4.94384296e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1753 -0.5441 -0.1257 0.5853 -61.6181 -57.0465 -58.1391 2.3803 -0.0178 -1.4119 -2.6836 1.8881 0.7955 2.3803 -0.0178 -1.4119 -17.3211 0.3189 -0.6298 -7.1240 3.5374 5.2609 11.2967 -2.8679 -1.9309 -3.8556 -3427.6827 -265.7731 -123.9836 81.5692 16.4474 -7.3128 1.2638 -6.2993 -1.8562 -603.9949 -624.5091 -62.6937 -23.8673 -6.7637 5.0100 0 -351.998145 2.936E-9 2.128E-5 -1.9951625,1.4037378,0.5914246,1.7697087,-0.0132105,-1.0497415 C01 [X(C9H16)] -0.0689765 -0.2140489 -0.0494384 @ 0.000021186 -0.000049988 -0.000002092 -0.000012688 0.000056794 -0.000013906 0.000076468 -0.000011824 0.000005433 -0.000014215 -0.000054784 -0.000016711 -0.000076777 0.000050790 0.000000083 0.000013687 0.000023560 -0.000009482 -0.000004880 0.000011823 0.000001850 0.000000390 0.000003104 0.000017877 0.000009471 -0.000006820 0.000032940 -0.000003029 -0.000001335 -0.000007738 -0.000004442 0.000014141 -0.000019306 0.000002262 -0.000014265 0.000016734 0.000002192 0.000002645 0.000003980 -0.000013338 0.000010188 -0.000002009 -0.000010155 0.000000897 0.000017459 0.000003364 0.000013625 -0.000016906 0.000001602 -0.000002331 -0.000011280 0.000017004 -0.000008325 -0.000023140 0.000004443 -0.000018974 0.000000273 -0.000013580 -0.000008907 -0.000019308 0.000008417 0.000030855 0.000015208 -0.000007407 -0.000013778 0.000014585 0.000008025 -0.000004378 0.000014444 -0.000000241 -0.000001625 -0.000001419 -0.000007762 -0.000021089 0.000002431 108.0963 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:25CCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000078612 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0963 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:25CCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16871.inp" -scrdir="/scratch/" chk=000078612-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 000078612 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000086 0.000023 0.007378 0.002970 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.037631e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 406.3775225662 122 280 122 35 35 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 25 25 25 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 0 108.0963 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:25CCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.545233 0.000000 1.545066 2.578127 0.000000 2.569727 1.542462 3.953303 0.000000 2.581309 3.965048 1.552831 5.150994 0.000000 3.955851 2.596996 5.174093 1.517185 6.509790 0.000000 3.930276 5.131550 2.554191 6.465669 1.514088 7.726381 0.000000 4.555668 3.023380 5.476417 2.570584 6.952076 1.357635 7.987752 0.000000 4.988539 6.193937 3.654898 7.513181 2.554467 8.774567 1.357050 9.022136 0.000000 1.110298 2.181906 2.180265 2.802800 2.806369 4.233589 4.233398 4.981347 5.074369 0.000000 1.110529 2.181816 2.179274 2.795254 2.806334 4.226691 4.196868 4.977935 5.354219 1.776442 0.000000 2.180377 1.108896 2.812003 2.179095 4.257829 2.847543 5.273444 2.952015 6.182825 2.533956 3.096685 0.000000 2.179872 1.109165 2.803801 2.178588 4.252482 2.845392 5.236196 2.949783 6.406675 3.096413 2.538654 1.776504 0.000000 2.180476 2.809455 1.109924 4.242310 2.185779 5.304334 2.761508 5.439290 4.008634 3.096037 2.532575 3.142061 2.577893 0.000000 2.184880 2.814114 1.108210 4.253596 2.182591 5.315597 2.809345 5.446648 3.618960 2.541431 3.097900 2.592764 3.131267 1.775940 0.000000 2.787638 2.177941 4.229618 1.111931 5.252276 2.145148 6.616577 3.277299 7.745659 3.114150 2.551780 3.094881 2.538815 4.423845 4.776800 0.000000 2.790452 2.178529 4.237235 1.112003 5.259349 2.145123 6.648458 3.276660 7.565592 2.563177 3.106235 2.539026 3.095081 4.773942 4.446896 1.763461 0.000000 2.772287 4.220237 2.173280 5.224853 1.111269 6.638526 2.154599 7.203352 3.247428 3.085134 2.536307 4.762183 4.423000 2.541055 3.088131 5.087837 5.386060 0.000000 2.835954 4.271638 2.190169 5.297683 1.107527 6.704195 2.158726 7.252369 2.681371 2.607343 3.167235 4.456707 4.802364 3.101540 2.526056 5.466259 5.170519 1.780852 0.000000 4.787495 3.573320 6.119300 2.219868 7.368409 1.101803 8.656848 2.115549 9.699428 4.936754 4.927325 3.869606 3.867173 6.295587 6.309408 2.528644 2.529209 7.417175 7.492099 0.000000 4.298800 5.332785 2.870490 6.724090 2.224415 7.892960 1.102486 8.041713 2.121638 4.836990 4.467198 5.533737 5.204155 2.626738 3.207580 6.819761 7.074953 2.585237 3.121804 8.859664 0.000000 5.650523 4.119393 6.554596 3.558522 8.041340 2.141919 9.049369 1.096016 10.074793 6.050155 6.046108 3.992578 3.989943 6.477189 6.485088 4.176001 4.175546 8.291836 8.340508 2.448651 9.072007 0.000000 4.237688 2.714113 4.881101 2.863590 6.414875 2.151761 7.302604 1.095666 8.317475 4.786939 4.787280 2.454123 2.453239 4.745842 4.748249 3.639457 3.638100 6.764176 6.798486 3.109857 7.292251 1.864060 0.000000 5.959704 7.084819 4.541763 8.463616 3.550126 9.671533 2.146667 9.824198 1.096030 6.119193 6.318676 7.032008 7.197372 4.719558 4.440647 8.705344 8.572697 4.167389 3.774234 10.631168 2.466155 10.853717 9.050765 0.000000 5.118614 6.378077 3.979719 7.590240 2.827023 8.890652 2.145309 9.227049 1.097473 4.962747 5.543148 6.307298 6.767057 4.580812 3.852512 7.867013 7.480985 3.561635 2.495833 9.761497 3.111179 10.284068 8.592420 1.867776 0.000000 C9H16 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 0 108.0963 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:25CCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 6.3391998 0.4134877 0.3986589 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= 3741 NPrTT= 18382 LenC2= 3452 LenP2D= 11886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.88D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -351.759728024870 -351.845612452614 -0.085884427745 -351.996266583096 -0.150654130482 -351.994337091009 0.001929492087 -351.997861736134 -0.003524645125 -351.997998071001 -0.000136334867 -351.998000496670 -0.000002425669 -351.998168410436 -0.000167913766 -351.998168397506 0.000000012929 -351.998168490948 -0.000000093442 -351.998168518743 -0.000000027794 -351.998168522067 -0.000000003325 -351.998168522082 -0.000000000015 -351.998168522086 -0.000000000004 -351.998168522 14 3.499287319255e+02 -1.627940923854e+03 5.196365008403e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29205753. IVT= 64924 IEndB= 64924 NGot= 939524096 MDV= 911307917 LenX= 911307917 LenY= 911292592 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= 7503 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29203359. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.90D-15 1.28D-09 XBig12= 1.16D+02 7.18D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.90D-15 1.28D-09 XBig12= 2.26D+01 1.90D+00. 75 vectors produced by pass 2 Test12= 3.90D-15 1.28D-09 XBig12= 9.54D-02 6.23D-02. 74 vectors produced by pass 3 Test12= 3.90D-15 1.28D-09 XBig12= 1.22D-05 4.85D-04. 25 vectors produced by pass 4 Test12= 3.90D-15 1.28D-09 XBig12= 5.56D-10 1.90D-06. 3 vectors produced by pass 5 Test12= 3.90D-15 1.28D-09 XBig12= 1.51D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 327 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.911 0.130 90.573 8.329 -2.053 72.961 163.527 -1.146 163.691 22.215 -3.751 128.939 (Enter /mnt/data/applications/G09/g09/l716.exe) PT605.300S 2017-06-13T08:59:52.000+02:00 -9.90181 -9.90140 -9.89603 -9.89401 -9.89034 -9.88953 -9.88865 -9.88688 -9.88508 -0.73508 -0.71750 -0.68542 -0.64628 -0.60277 -0.55413 -0.51792 -0.49179 -0.47715 -0.42690 -0.41286 -0.40551 -0.38405 -0.37990 -0.36255 -0.34798 -0.33534 -0.31943 -0.30914 -0.29763 -0.29095 -0.28498 -0.27701 -0.27055 -0.21866 -0.21849 -0.01849 -0.01535 0.08567 0.09507 0.10041 0.11301 0.11983 0.12900 0.13282 0.14515 0.15111 0.15867 0.16689 0.17416 0.17877 0.18593 0.18877 0.19280 0.20445 0.21622 0.21652 0.23671 0.23837 0.24765 0.25495 0.28477 0.29086 0.29828 0.30529 0.31074 0.31404 0.32000 0.34158 0.34654 0.35911 0.36347 0.38011 0.39131 0.39251 0.41319 0.41771 0.44158 0.45242 0.45980 0.48938 0.50619 0.51460 0.52833 0.56873 0.57499 0.59898 0.60415 0.68651 0.76840 0.83383 0.86655 0.88345 0.89050 0.94585 0.95988 0.99390 0.99883 1.00289 1.01192 1.05807 1.08985 1.13901 1.14088 1.14861 1.16423 1.17339 1.17586 1.21746 1.25449 1.29422 1.36398 1.39516 1.49970 22.39541 22.44539 22.53921 22.59818 22.64065 22.66394 22.68531 22.69718 22.70142 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 C C C C C C C C C H H H H H H H H H H H H H H H H -0.365004 -0.371097 -0.379595 -0.418221 -0.454769 -0.078102 -0.034675 -0.569451 -0.597501 0.190650 0.184761 0.200346 0.197645 0.193918 0.211854 0.206697 0.207321 0.197375 0.205070 0.198620 0.212115 0.206526 0.224329 0.213900 0.217288 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 0.010408 0.026894 0.026176 -0.004204 -0.052323 0.120518 0.177441 -0.138596 -0.166313 0.00000 -6.95280649e-02 -2.11849390e-01 -5.73976538e-02 1.25910756e+02 1.29579951e-01 9.05732704e+01 8.32931043e+00 -2.05342711e+00 7.29606072e+01 -0.0004 -0.0003 -0.0003 4.7682 7.4876 26.0237 46.7477 53.1980 72.6552 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 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 45.9519 53.1365 72.5587 100.5442 120.0659 141.0708 167.1828 188.4389 253.2078 337.1357 411.9107 439.4251 551.6769 561.6780 637.7509 725.7427 752.2348 824.5823 903.4859 918.4645 926.5979 938.8314 944.2045 980.9207 1002.9197 1007.2574 1022.8656 1035.9129 1056.2981 1075.0497 1108.3023 1120.9535 1180.5991 1220.1169 1232.8868 1267.7190 1271.8242 1284.9745 1289.8025 1295.6209 1298.0550 1321.7316 1349.1630 1364.0531 1425.1451 1427.1772 1453.9797 1459.0465 1465.0123 1474.1079 1486.4511 1658.5911 1660.2786 2941.4162 2951.4670 2953.0019 2965.1396 2971.5665 2976.7167 2993.2252 3012.1314 3030.4922 3046.1120 3071.2013 3077.9747 3090.0365 3103.4081 3193.0633 3200.1613 2.9735 2.4695 2.7697 2.6506 1.9204 2.1583 1.5934 2.9565 3.1552 2.8851 2.7386 2.0952 1.2021 2.5575 1.5295 1.0746 1.1657 1.2908 3.1974 1.6523 1.4513 1.3490 1.4252 1.8475 1.1098 1.0784 1.8854 2.5174 2.2165 2.2471 1.4021 1.9903 1.8327 1.3043 1.3677 1.2108 1.2508 1.1616 1.0895 1.1881 1.2366 1.3916 1.5649 1.7520 1.1932 1.1789 1.0777 1.0954 1.0650 1.0966 1.1007 4.7139 4.4692 1.0596 1.0602 1.0604 1.0606 1.0600 1.0966 1.0975 1.0974 1.1029 1.1035 1.0790 1.0798 1.0745 1.0721 1.1144 1.1144 0.0037 0.0041 0.0086 0.0158 0.0163 0.0253 0.0262 0.0619 0.1192 0.1932 0.2738 0.2384 0.2155 0.4754 0.3665 0.3335 0.3886 0.5171 1.5378 0.8212 0.7342 0.7005 0.7486 1.0474 0.6577 0.6446 1.1622 1.5916 1.4571 1.5301 1.0147 1.4735 1.5051 1.1440 1.2248 1.1465 1.1920 1.1301 1.0679 1.1751 1.2276 1.4324 1.6783 1.9207 1.4278 1.4148 1.3423 1.3739 1.3467 1.4039 1.4329 7.6403 7.2585 5.4016 5.4414 5.4483 5.4943 5.5146 5.7252 5.7932 5.8663 5.9678 6.0328 5.9963 6.0271 6.0447 6.0836 6.6942 6.7241 0.0528 0.0363 0.0621 0.0777 0.0096 0.0522 0.1037 0.1488 0.0704 0.6901 0.6654 1.5774 19.2743 1.5191 15.7962 8.8809 0.7379 1.8814 4.1233 3.4986 38.6527 93.0585 23.8090 3.2614 16.2359 18.4793 5.0142 0.7906 2.8224 0.2614 1.3591 4.8604 4.5564 8.8512 0.0535 0.4721 1.0707 0.4911 0.5264 0.5341 0.4415 0.6771 0.5608 0.6899 2.9924 3.5393 15.1389 4.9075 0.9205 1.8134 17.1942 23.8958 21.9260 18.0132 1.2565 32.3642 5.5162 101.7643 15.1028 2.7421 4.4219 4.9060 132.2300 46.6883 38.7104 7.1367 9.7273 33.0482 37.7472 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.05 0.12 -0.02 0.03 0.12 -0.01 0.06 0.18 0.00 0.00 0.01 -0.02 0.06 -0.01 -0.02 -0.04 -0.10 -0.01 0.05 -0.02 -0.05 -0.05 -0.13 0.13 -0.15 -0.17 -0.02 0.01 0.09 0.02 0.09 0.09 -0.07 -0.02 0.15 0.01 0.07 0.15 -0.06 0.18 0.26 0.04 -0.04 0.27 0.09 0.00 0.00 -0.06 -0.01 0.01 -0.09 0.15 -0.08 0.06 -0.05 -0.08 -0.01 -0.06 -0.17 -0.13 0.22 0.10 -0.07 -0.07 -0.22 -0.07 -0.03 -0.07 0.13 -0.15 -0.18 0.25 -0.33 -0.29 -0.01 -0.05 0.07 0.00 -0.03 0.06 0.00 -0.05 0.08 -0.03 -0.01 -0.15 0.01 -0.04 0.13 0.00 0.03 -0.12 -0.02 -0.04 -0.06 0.05 0.05 0.10 0.00 0.14 -0.11 -0.02 -0.06 0.07 -0.01 -0.04 0.07 -0.05 -0.13 0.14 0.09 0.08 0.13 0.01 -0.09 0.05 -0.02 -0.02 0.05 0.00 0.12 -0.25 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