Gaussian 09 GINC-KIMIK2122 CBGUSER 000150923 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 138.1024 0 1 AuxInfo=1/0/N:7,10,11,8,9,3,4,5,6,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:20O1NCC3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s3;s2s4;s1s2s3;s3;s4;s5;s8;s9s10;s3;s2;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29232.inp" -scrdir="/scratch/" chk=000150923.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 000150923 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 3 4 4 5 7 7 7 8 8 9 9 10 10 11 6 5 6 13 4 6 7 12 5 8 9 14 15 16 10 17 11 18 11 19 20 1.2218 1.39 1.3991 1.0131 1.5022 1.5413 1.5188 1.0956 1.3932 1.3827 1.3805 1.0963 1.0953 1.0951 1.3986 1.0844 1.3957 1.0838 1.4071 1.0868 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 4 6 6 7 3 3 5 2 2 4 1 1 2 3 3 3 14 14 15 4 4 10 5 5 11 8 8 11 9 9 10 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 13 13 6 7 12 7 12 12 5 8 8 4 9 9 2 3 3 14 15 16 15 16 16 10 17 17 11 18 18 11 19 19 10 20 20 111.2567 123.6835 125.0569 102.2492 113.549 109.871 110.9941 108.1861 111.5093 109.4808 130.1006 120.4122 109.8162 127.5181 122.665 127.1761 125.6431 107.1808 111.5513 110.69 111.2183 107.3786 107.8098 108.0246 118.0815 121.3631 120.5553 117.2177 121.8672 120.9151 120.8812 119.6476 119.4712 120.7415 119.7619 119.4965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 13 13 5 5 13 13 6 6 7 7 12 12 4 4 7 7 12 12 4 4 4 6 6 6 12 12 12 3 3 8 8 3 3 5 5 2 2 4 4 4 4 17 17 5 5 18 18 8 8 19 19 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 5 5 5 5 6 6 6 6 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 9 4 9 1 3 1 3 5 8 5 8 5 8 1 2 1 2 1 2 14 15 16 14 15 16 14 15 16 2 9 2 9 10 17 10 17 11 18 11 18 11 19 11 19 10 20 10 20 9 20 9 20 0.0743 -179.6208 179.4865 -0.2086 179.1635 -0.8564 -0.239 179.7411 -1.2055 179.7347 -120.8453 60.0948 113.5068 -65.553 -178.7961 1.2235 -57.3817 122.6379 65.2637 -114.7168 57.3939 176.8946 -63.0102 -57.1343 62.3663 -177.5385 -177.835 -58.3344 61.7608 0.7718 -179.5155 179.938 -0.3494 179.3217 -0.5532 0.3495 -179.5254 179.7989 -0.1744 0.1397 -179.8336 -0.164 179.9337 179.7119 -0.1904 0.0513 179.9917 -179.9752 -0.0348 -0.0371 -179.9777 179.8653 -0.0752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3440 LenP2D= 12581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 6.40D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00367 0.00679 0.01491 0.01761 0.01786 0.02043 0.02064 0.02085 0.02125 0.02219 0.02238 0.02254 0.02865 0.04588 0.05158 0.05683 0.05781 0.06850 0.13910 0.14561 0.15997 0.16000 0.16000 0.16000 0.16006 0.16046 0.16115 0.21210 0.21968 0.23101 0.23986 0.24663 0.25310 0.26827 0.30177 0.31265 0.34079 0.34181 0.34218 0.34257 0.35177 0.35193 0.35473 0.35580 0.39415 0.42657 0.43351 0.44334 0.45437 0.46061 0.46528 0.47795 0.50751 0.86867 RFO step: Lambda=-2.35657962D-06. 1 2 3 0.00198837 0.00000522 0.00000000 0.00000507 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.37751 2.67937 2.65626 1.92795 2.87515 2.93380 2.92809 2.09550 2.69059 2.65090 2.65806 2.08609 2.08548 2.08680 2.68481 2.07130 2.67986 2.06986 2.67302 2.06942 2.07081 1.95944 2.18858 2.13500 1.80117 2.02064 1.93646 1.94257 1.86719 1.88957 1.90174 2.29354 2.08791 1.89839 2.25237 2.13242 2.19017 2.22909 1.86391 1.93522 1.91442 1.92989 1.89418 1.88967 1.89964 2.07988 2.10543 2.09788 2.05072 2.12481 2.10765 2.10128 2.09211 2.08980 2.11416 2.08071 2.08832 0.00615 -3.13254 3.12868 -0.01001 3.12172 -0.01350 -0.00148 -3.13671 -0.01160 3.13001 -2.13817 1.00344 1.98278 -1.15879 -3.12015 0.01489 -0.94185 2.19319 1.11914 -2.02900 0.93321 3.02498 -1.16302 -1.11607 0.97570 3.07088 3.11967 -1.07174 1.02344 0.00421 -3.14004 -3.13740 0.00153 3.14054 -0.00089 -0.00103 3.14072 3.13762 -0.00344 -0.00073 3.14140 -0.00020 -3.14091 3.14123 0.00053 -0.00054 -3.14143 3.14052 -0.00037 0.00101 -3.14129 -3.14147 -0.00058 -0.00106 -0.00015 0.00010 -0.00004 0.00007 0.00000 -0.00018 -0.00010 -0.00012 0.00001 -0.00008 -0.00006 0.00002 -0.00007 0.00003 -0.00007 0.00004 -0.00002 0.00012 -0.00002 -0.00006 -0.00004 -0.00009 0.00013 -0.00002 -0.00002 -0.00006 0.00004 -0.00001 0.00006 -0.00004 -0.00004 0.00008 0.00012 -0.00009 -0.00003 0.00024 -0.00022 -0.00002 0.00000 0.00005 0.00014 -0.00005 -0.00005 -0.00010 -0.00005 0.00007 -0.00002 0.00008 -0.00001 -0.00008 0.00001 0.00000 -0.00001 -0.00010 0.00008 0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00003 0.00004 -0.00003 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00003 -0.00004 0.00001 -0.00005 0.00010 0.00004 0.00000 -0.00003 -0.00003 0.00000 -0.00002 -0.00003 -0.00004 -0.00007 -0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00007 0.00000 0.00004 0.00000 0.00005 0.00008 -0.00005 -0.00002 -0.00004 0.00002 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00008 0.00008 0.00000 -0.00007 -0.00003 -0.00004 0.00004 0.00010 -0.00001 -0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00007 -0.00003 -0.00003 0.00000 0.00009 0.00004 -0.00006 -0.00003 -0.00005 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00002 0.00009 0.00004 0.00012 0.00007 0.00031 -0.00014 0.00028 -0.00016 -0.00008 0.00000 0.00001 0.00009 -0.00005 0.00003 -0.00033 0.00013 -0.00044 0.00002 -0.00031 0.00014 0.00034 0.00033 0.00035 0.00042 0.00041 0.00043 0.00033 0.00032 0.00034 0.00000 0.00005 -0.00006 -0.00002 -0.00005 -0.00005 0.00004 0.00004 0.00004 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00117 -0.00042 0.00018 -0.00010 0.00016 0.00000 -0.00065 -0.00029 -0.00037 -0.00004 -0.00027 -0.00018 0.00004 -0.00024 0.00004 -0.00021 0.00003 -0.00010 0.00025 -0.00007 -0.00020 -0.00025 -0.00059 0.00082 -0.00008 -0.00009 -0.00122 0.00036 0.00022 0.00079 -0.00016 -0.00012 0.00027 0.00042 -0.00028 -0.00014 0.00089 -0.00096 0.00006 0.00003 0.00020 0.00090 -0.00046 -0.00009 -0.00063 -0.00022 0.00037 -0.00014 0.00032 0.00006 -0.00038 0.00015 -0.00005 -0.00010 -0.00038 0.00038 0.00000 -0.00037 0.00015 -0.00090 -0.00038 -0.00185 -0.00009 -0.00132 0.00044 -0.00069 -0.00028 -0.00103 -0.00062 -0.00101 -0.00060 0.00227 0.00047 0.00231 0.00050 0.00359 0.00179 -0.00578 -0.00620 -0.00628 -0.00587 -0.00629 -0.00637 -0.00682 -0.00724 -0.00732 0.00067 0.00020 0.00032 -0.00016 -0.00049 -0.00035 -0.00004 0.00010 -0.00034 -0.00048 0.00024 0.00010 0.00016 -0.00013 0.00001 -0.00027 -0.00012 -0.00003 0.00002 0.00010 -0.00007 -0.00016 0.00021 0.00013 -0.00124 -0.00042 0.00023 -0.00011 0.00022 0.00008 -0.00071 -0.00030 -0.00041 -0.00002 -0.00024 -0.00018 0.00005 -0.00023 0.00004 -0.00022 0.00004 -0.00009 0.00028 -0.00006 -0.00021 -0.00024 -0.00067 0.00090 -0.00008 -0.00016 -0.00124 0.00032 0.00025 0.00089 -0.00017 -0.00013 0.00029 0.00046 -0.00030 -0.00016 0.00096 -0.00099 0.00002 0.00004 0.00029 0.00094 -0.00052 -0.00012 -0.00067 -0.00023 0.00038 -0.00014 0.00034 0.00005 -0.00039 0.00016 -0.00003 -0.00012 -0.00040 0.00042 -0.00003 -0.00028 0.00019 -0.00078 -0.00031 -0.00154 -0.00023 -0.00104 0.00028 -0.00077 -0.00029 -0.00102 -0.00053 -0.00106 -0.00057 0.00194 0.00060 0.00187 0.00053 0.00328 0.00193 -0.00544 -0.00587 -0.00593 -0.00545 -0.00588 -0.00594 -0.00649 -0.00692 -0.00698 0.00068 0.00024 0.00026 -0.00018 -0.00054 -0.00039 -0.00001 0.00014 -0.00030 -0.00044 0.00023 0.00008 0.00013 -0.00014 -0.00001 -0.00029 -0.00010 -0.00003 0.00004 0.00011 -0.00008 -0.00015 0.00019 0.00012 2.37627 2.67895 2.65649 1.92784 2.87537 2.93389 2.92738 2.09520 2.69018 2.65088 2.65782 2.08591 2.08553 2.08656 2.68486 2.07108 2.67990 2.06977 2.67331 2.06936 2.07060 1.95920 2.18792 2.13590 1.80109 2.02048 1.93522 1.94289 1.86744 1.89046 1.90157 2.29341 2.08820 1.89885 2.25207 2.13226 2.19113 2.22810 1.86393 1.93525 1.91471 1.93083 1.89367 1.88956 1.89897 2.07965 2.10580 2.09773 2.05106 2.12486 2.10726 2.10143 2.09207 2.08968 2.11376 2.08113 2.08829 0.00587 -3.13235 3.12789 -0.01032 3.12018 -0.01373 -0.00252 -3.13643 -0.01237 3.12973 -2.13919 1.00291 1.98173 -1.15936 -3.11821 0.01548 -0.93998 2.19372 1.12242 -2.02707 0.92777 3.01911 -1.16895 -1.12153 0.96981 3.06494 3.11318 -1.07866 1.01646 0.00489 -3.13980 -3.13714 0.00136 3.14000 -0.00128 -0.00104 3.14086 3.13732 -0.00388 -0.00050 3.14148 -0.00007 -3.14105 3.14122 0.00024 -0.00064 -3.14146 3.14057 -0.00025 0.00093 -3.14144 -3.14128 -0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001056 0.000118 0.009246 0.001988 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.760193e-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 1 2 2 2 3 3 3 3 4 4 5 7 7 7 8 8 9 9 10 10 11 6 5 6 13 4 6 7 12 5 8 9 14 15 16 10 17 11 18 11 19 20 1.2581 1.4179 1.4056 1.0202 1.5215 1.5525 1.5495 1.1089 1.4238 1.4028 1.4066 1.1039 1.1036 1.1043 1.4207 1.0961 1.4181 1.0953 1.4145 1.0951 1.0958 -DE/DX = -0.0011|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 5 6 4 4 4 6 6 7 3 3 5 2 2 4 1 1 2 3 3 3 14 14 15 4 4 10 5 5 11 8 8 11 9 9 10 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 13 13 6 7 12 7 12 12 5 8 8 4 9 9 2 3 3 14 15 16 15 16 16 10 17 17 11 18 18 11 19 19 10 20 20 112.2678 125.3967 122.3262 103.1994 115.7744 110.9511 111.3012 106.9819 108.2646 108.9616 131.4101 119.6283 108.7699 129.0512 122.1786 125.4876 127.7173 106.7939 110.8797 109.688 110.5747 108.5288 108.2704 108.8415 119.1686 120.632 120.1994 117.4978 121.7428 120.7594 120.3942 119.8688 119.7369 121.1323 119.2158 119.6518 -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|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 6 6 13 13 5 5 13 13 6 6 7 7 12 12 4 4 7 7 12 12 4 4 4 6 6 6 12 12 12 3 3 8 8 3 3 5 5 2 2 4 4 4 4 17 17 5 5 18 18 8 8 19 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 5 5 5 5 6 6 6 6 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 9 4 9 1 3 1 3 5 8 5 8 5 8 1 2 1 2 1 2 14 15 16 14 15 16 14 15 16 2 9 2 9 10 17 10 17 11 18 11 18 11 19 11 19 10 20 10 20 9 20 9 0.3521 -179.4816 179.26 -0.5737 178.8617 -0.7736 -0.0848 -179.72 -0.6647 179.3364 -122.5081 57.4929 113.6051 -66.3938 -178.7716 0.853 -53.9638 125.6608 64.1221 -116.2533 53.4688 173.3184 -66.6362 -63.9463 55.9033 175.9487 178.744 -61.4064 58.639 0.2413 -179.9113 -179.7597 0.0878 179.9398 -0.0511 -0.059 179.9501 179.7722 -0.197 -0.0418 179.989 -0.0116 -179.9607 179.9793 0.0302 -0.0309 -179.9906 179.9387 -0.021 0.058 -179.9826 -179.9929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 AuxInfo=1/0/N:7,10,11,8,9,3,4,5,6,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:20O1NCC3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s3;s2s4;s1s2s3;s3;s4;s5;s8;s9s10;s3;s2;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.348593 0.000000 2.462321 2.367892 0.000000 3.559545 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0.68708 -0.33512 -0.24254 0.78722 0.21760 0.45743 -0.68772 0.07356 0.70283 1.46650 2.30890 -1.48722 2.00659 -1.10860 -1.27151 -0.27497 2.88440 -0.57477 -0.16458 -0.09479 -0.06077 -0.09841 -0.04550 -0.02367 -0.00847 0.04815 -0.05383 -0.02070 -0.08458 -0.01983 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13245 0.85923 0.97337 0.83078 1.07130 1.30097 1.03415 0.20428 0.41882 0.36425 1.15911 0.83108 0.82769 0.72245 0.97975 1.00098 1.16021 0.08071 0.18459 0.46624 1.17420 0.81404 0.72411 0.60765 0.87508 0.88148 0.92283 0.03629 0.09840 0.18623 1.17426 0.81392 0.75255 0.36184 0.92024 0.91404 0.80637 -0.10355 -0.14792 0.19360 1.17429 0.81387 0.76672 0.28235 0.87572 0.92501 0.82230 -0.07881 -0.01919 0.18907 1.17453 0.81401 0.79172 0.24514 0.87092 0.88812 0.73751 0.07882 0.18219 0.15862 1.17421 0.81432 0.72764 0.68554 0.93620 0.89436 0.89696 0.22045 0.17752 0.17494 1.17433 0.81404 0.75169 0.53335 0.92643 0.94515 0.77186 0.03847 0.21615 0.23568 1.17427 0.81411 0.74666 0.50356 0.91560 0.93967 0.80806 0.03131 0.17853 0.25215 1.17436 0.81416 0.75244 0.51356 0.93176 0.91583 0.77981 0.10144 0.03333 0.24333 1.17439 0.81414 0.75638 0.51932 0.93800 0.91574 0.76327 0.10345 -0.00617 0.23410 0.51254 0.21324 0.49167 0.19014 0.51250 0.25600 0.51151 0.24025 0.51446 0.26479 0.52078 0.23109 0.51934 0.23794 0.51987 0.24911 0.51973 0.24820 -2.9947 -0.0697 -0.2176 3.0034 -74.4611 -53.5209 -65.9963 -3.7783 -0.2338 -2.4140 -9.8017 11.1385 -1.3368 -3.7783 -0.2338 -2.4140 -73.0626 23.2640 4.4988 -2.6312 -11.0980 -2.9111 9.0231 2.1507 -0.6003 1.2122 -1537.1792 -531.3360 -116.0930 -35.2100 1.9824 30.8344 -17.9418 6.5462 -1.1665 -325.0132 -272.6170 -127.1679 -9.2601 0.5045 4.7753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:7,10,11,8,9,3,4,5,6,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:20O1NCC3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s3;s2s4;s1s2s3;s3;s4;s5;s8;s9s10;s3;s2;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.368957 0.000000 2.526460 2.376361 0.000000 3.641302 2.310121 1.521466 0.000000 3.550398 1.417859 2.397882 1.423797 0.000000 1.258126 1.405631 1.552502 2.409115 2.344472 0.000000 3.115709 3.538077 1.549476 2.601140 3.583823 2.561031 0.000000 5.011024 3.631251 2.665734 1.402795 2.443326 3.799104 3.351076 0.000000 4.866330 2.549850 3.745423 2.477658 1.406586 3.711292 4.842932 2.866537 0.000000 6.019470 4.200281 3.910533 2.434964 2.799124 4.763736 4.662792 1.420741 2.466998 0.000000 5.954364 3.780827 4.319398 2.820105 2.414853 4.723103 5.264954 2.460257 1.418120 1.414502 0.000000 2.862776 3.067247 1.108892 2.179690 3.109608 2.155349 2.169680 3.066847 4.392851 4.352024 4.875079 0.000000 2.686470 1.020226 3.357639 3.291933 2.174156 2.133157 4.438602 4.555636 2.906707 4.947796 4.284422 3.991954 0.000000 3.423244 3.559433 2.199716 2.835844 3.575405 2.851321 1.103909 3.544772 4.702859 4.669015 5.144212 3.096860 4.365048 0.000000 2.854146 4.006033 2.184254 3.529291 4.370785 2.768258 1.103588 4.391775 5.709360 5.721085 6.263524 2.507728 4.794815 1.791871 0.000000 4.140600 4.404009 2.196123 2.928829 4.170095 3.521651 1.104285 3.223184 5.305461 4.582261 5.450903 2.503235 5.364068 1.789524 1.795690 0.000000 5.484266 4.486254 2.974233 2.176257 3.443664 4.368671 3.308860 1.096084 3.962599 2.187815 3.452782 3.164535 5.463334 3.647184 4.313873 2.825389 0.000000 5.244042 2.881114 4.585517 3.475424 2.190736 4.228460 5.699097 3.961856 1.095322 3.460235 2.190801 5.237645 2.846378 5.488072 6.484050 6.267828 5.057912 0.000000 7.056534 5.294191 4.831956 3.427839 3.894166 5.807328 5.437819 2.183436 3.453548 1.095090 2.176399 5.186802 6.038371 5.446251 6.513561 5.173935 2.517457 4.357807 0.000000 6.959467 4.703518 5.413494 3.915880 3.410386 5.749562 6.336094 3.449770 2.174609 2.176087 1.095825 5.953606 5.064594 6.157296 7.343694 6.494738 4.353285 2.513223 2.499823 0.000000 2.2958718 0.8853897 0.6641724 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3429 LenP2D= 12512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 6.96D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -477.492058335736 -477.453090734603 0.038967601133 -477.641624077991 -0.188533343388 -477.671108732671 -0.029484654680 -477.724862536459 -0.053753803788 -477.726818882023 -0.001956345564 -477.726961396496 -0.000142514473 -477.727008706347 -0.000047309851 -477.727010420155 -0.000001713808 -477.727002189052 0.000008231102 -477.727002351825 -0.000000162773 -477.727002325934 0.000000025891 -477.727002373911 -0.000000047977 -477.727002376995 -0.000000003084 -477.727002377124 -0.000000000129 -477.727002377145 -0.000000000021 -477.727002377155 -0.000000000010 -477.727002377 17 4.760601375872e+02 -2.272175037591e+03 7.387005139216e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227710. IVT= 69534 IEndB= 69534 NGot= 2818572288 MDV= 2784417859 LenX= 2784417859 LenY= 2784401034 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.17819374e+00 -2.74289701e-02 -8.56220373e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.049943557 0.014174255 -0.000951553 0.010144859 0.005727811 -0.000462039 -0.008210664 0.008493368 -0.002077388 0.006873721 -0.013806851 0.005645516 -0.000836248 0.007991130 -0.001974523 -0.028940457 -0.010700812 0.004452110 0.007972299 -0.008519146 -0.004217280 -0.001468254 -0.006295811 0.000806826 -0.008638036 0.011476066 -0.002592777 -0.015374317 -0.000863249 -0.000811321 -0.011382829 -0.005071015 0.000261007 0.004907649 -0.003601790 0.005710089 0.004861580 0.004898908 -0.000835088 -0.002163554 0.002230864 -0.004421537 0.005940914 -0.000530167 0.001043041 -0.003005489 -0.005305503 0.001013495 0.001009044 -0.007422057 0.001269168 -0.000880795 0.007811209 -0.001355697 -0.005247549 -0.002881859 0.000213667 -0.005505428 0.002194651 -0.000715716 0.049943557 0.009577349 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -477.734328567486 -477.734668867336 -0.000340299850 -477.734634554721 0.000034312615 -477.734675875346 -0.000041320625 -477.734676367521 -0.000000492175 -477.734678953749 -0.000002586228 -477.734679078935 -0.000000125186 -477.734679071541 0.000000007394 -477.734679134659 -0.000000063118 -477.734679139617 -0.000000004959 -477.734679139998 -0.000000000381 -477.734679140021 -0.000000000023 -477.734679140019 0.000000000003 -477.734679140 13 4.753449620808e+02 -2.252625902095e+03 7.293656022895e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227710. IVT= 69534 IEndB= 69534 NGot= 2818572288 MDV= 2784417859 LenX= 2784417859 LenY= 2784401034 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.744985 -14.045806 -10.008290 -9.958451 -9.928625 -9.920415 -9.917817 -9.915815 -9.915810 -9.910040 -9.897202 -0.957746 -0.883710 -0.777654 -0.735353 -0.680701 -0.666372 -0.617367 -0.566701 -0.537163 -0.533607 -0.490030 -0.445289 -0.430043 -0.410384 -0.405484 -0.396959 -0.379649 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6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13252 0.85917 0.97617 0.84762 1.04784 1.29342 1.03523 0.22338 0.42891 0.37622 1.15916 0.83108 0.82720 0.73442 0.96790 0.99667 1.15424 0.09252 0.19311 0.46839 1.17426 0.81406 0.72124 0.63369 0.86247 0.87180 0.91542 0.03012 0.09927 0.18211 1.17433 0.81397 0.75098 0.40965 0.90844 0.90053 0.79834 -0.10645 -0.14739 0.19987 1.17437 0.81394 0.76398 0.33156 0.85810 0.91027 0.81280 -0.08232 -0.03001 0.19691 1.17460 0.81404 0.79191 0.26357 0.85747 0.87964 0.72612 0.06861 0.18023 0.16747 1.17425 0.81434 0.72657 0.69723 0.92831 0.88307 0.89232 0.21594 0.17107 0.18092 1.17438 0.81407 0.75079 0.55699 0.91294 0.93732 0.76577 0.03798 0.20780 0.24172 1.17433 0.81416 0.74643 0.52294 0.89860 0.93213 0.80111 0.02953 0.16718 0.25751 1.17440 0.81419 0.75260 0.52385 0.92275 0.91091 0.77480 0.10114 0.03099 0.24729 1.17443 0.81417 0.75635 0.53037 0.92922 0.91025 0.75866 0.10064 -0.00889 0.23829 0.50662 0.22880 0.48807 0.19118 0.50937 0.26195 0.50759 0.24436 0.51071 0.27362 0.51550 0.24448 0.51382 0.24951 0.51556 0.25671 0.51553 0.25738 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C C C C C H H H H H H H H H -0.220481 -0.424675 -0.304433 0.297727 0.250403 0.076332 -0.684026 -0.399752 -0.343919 -0.252923 -0.203495 0.264587 0.320752 0.228680 0.248050 0.215668 0.240016 0.236671 0.227736 0.227081 0.00000 -1.25635469e+00 -8.52503323e-02 -7.96043725e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1933 -0.2167 -0.2023 3.2071 -74.5276 -53.4912 -66.6157 -4.1299 -0.1109 -2.3825 -9.6494 11.3870 -1.7376 -4.1299 -0.1109 -2.3825 -77.4329 22.1705 4.6604 -2.6912 -12.8356 -2.5695 9.4679 1.6149 -0.3589 1.1068 -1601.9059 -546.1134 -115.9076 -37.9814 4.4347 32.6244 -20.2117 8.3827 -2.6184 -336.9476 -285.4088 -131.0020 -10.2152 1.4250 5.4481 0 -477.7346791 4.875E-9 2.363E-4 -7.1741025,8.4659504,-1.2918479,-3.0704626,-0.0824373,-1.7712989 C01[X(C9H9N1O1)] -1.2563547 -0.0852503 -0.0796044 @ -0.000988360 -0.000425554 -0.000076858 -0.000125627 0.000038770 -0.000077092 0.000469020 -0.000240044 -0.000192300 -0.000220999 0.000214885 -0.000047150 0.000200352 -0.000042885 0.000061639 0.000994567 0.000442610 0.000249678 -0.000310749 0.000136096 0.000173281 0.000110104 -0.000171796 0.000015730 0.000212414 -0.000096762 0.000005391 0.000025497 -0.000085707 0.000040608 -0.000213707 0.000239836 -0.000044079 -0.000189509 0.000070193 -0.000037902 -0.000120088 -0.000020470 -0.000009942 0.000002403 -0.000046051 0.000044941 0.000027283 -0.000019860 -0.000068193 0.000146569 0.000006314 -0.000036875 -0.000046638 0.000062117 -0.000013213 -0.000029850 -0.000024605 0.000010026 0.000010445 0.000014132 -0.000009374 0.000046872 -0.000051220 0.000011683 138.1024 AuxInfo=1/0/N:7,10,11,8,9,3,4,5,6,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:20O1NCC3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s3;s2s4;s1s2s3;s3;s4;s5;s8;s9s10;s3;s2;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000150923 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H9NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:7,10,11,8,9,3,4,5,6,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:20O1NCC3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s3;s2s4;s1s2s3;s3;s4;s5;s8;s9s10;s3;s2;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29886.inp" -scrdir="/scratch/" chk=000150923-Freq.chk nprocshared=8 mem=21GB #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 000150923 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.001011 0.000237 0.028265 0.008209 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.694671e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 570.1806994751 128 300 128 39 39 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:7,10,11,8,9,3,4,5,6,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:20O1NCC3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s3;s2s4;s1s2s3;s3;s4;s5;s8;s9s10;s3;s2;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.368956 0.000000 2.526460 2.376361 0.000000 3.641302 2.310121 1.521465 0.000000 3.550398 1.417859 2.397881 1.423797 0.000000 1.258126 1.405630 1.552502 2.409114 2.344472 0.000000 3.115710 3.538077 1.549477 2.601140 3.583823 2.561031 0.000000 5.011023 3.631251 2.665733 1.402795 2.443326 3.799104 3.351075 0.000000 4.866330 2.549850 3.745423 2.477658 1.406586 3.711292 4.842932 2.866537 0.000000 6.019470 4.200280 3.910533 2.434964 2.799124 4.763736 4.662791 1.420741 2.466998 0.000000 5.954363 3.780826 4.319398 2.820104 2.414852 4.723103 5.264953 2.460257 1.418119 1.414502 0.000000 2.862776 3.067246 1.108891 2.179689 3.109608 2.155349 2.169680 3.066847 4.392851 4.352023 4.875078 0.000000 2.686469 1.020227 3.357639 3.291934 2.174156 2.133157 4.438602 4.555637 2.906708 4.947796 4.284422 3.991954 0.000000 3.423244 3.559433 2.199716 2.835844 3.575405 2.851321 1.103908 3.544772 4.702859 4.669015 5.144212 3.096859 4.365048 0.000000 2.854146 4.006032 2.184254 3.529291 4.370785 2.768257 1.103589 4.391775 5.709359 5.721084 6.263524 2.507727 4.794815 1.791870 0.000000 4.140599 4.404008 2.196123 2.928829 4.170095 3.521650 1.104285 3.223183 5.305460 4.582260 5.450903 2.503235 5.364068 1.789523 1.795689 0.000000 5.484265 4.486253 2.974232 2.176256 3.443664 4.368670 3.308859 1.096083 3.962598 2.187814 3.452781 3.164534 5.463334 3.647184 4.313873 2.825389 0.000000 5.244041 2.881114 4.585517 3.475424 2.190736 4.228460 5.699097 3.961856 1.095322 3.460235 2.190800 5.237644 2.846379 5.488073 6.484050 6.267827 5.057911 0.000000 7.056533 5.294190 4.831955 3.427839 3.894165 5.807328 5.437818 2.183436 3.453547 1.095090 2.176399 5.186801 6.038371 5.446251 6.513561 5.173935 2.517457 4.357806 0.000000 6.959466 4.703517 5.413493 3.915880 3.410386 5.749562 6.336094 3.449769 2.174608 2.176087 1.095825 5.953605 5.064594 6.157296 7.343693 6.494738 4.353285 2.513222 2.499823 0.000000 C9H9NO 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 0 138.1024 AuxInfo=1/0/N:7,10,11,8,9,3,4,5,6,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:20O1NCC3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s3;s2s4;s1s2s3;s3;s4;s5;s8;s9s10;s3;s2;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 2.2958718 0.8853899 0.6641725 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= 3570 NPrTT= 18403 LenC2= 3429 LenP2D= 12512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 6.96D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -477.509329306096 -477.424849929917 0.084479376180 -477.648625222843 -0.223775292926 -477.677593645843 -0.028968423001 -477.730821265396 -0.053227619552 -477.734404305092 -0.003583039696 -477.734615004849 -0.000210699758 -477.734671824641 -0.000056819792 -477.734674254786 -0.000002430145 -477.734669832280 0.000004422506 -477.734669901013 -0.000000068733 -477.734669947620 -0.000000046607 -477.734670007820 -0.000000060201 -477.734670014706 -0.000000006886 -477.734670015136 -0.000000000430 -477.734670015146 -0.000000000010 -477.734670015151 -0.000000000005 -477.734670015 17 4.753450020374e+02 -2.252626075001e+03 7.293657034731e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227922. IVT= 69746 IEndB= 69746 NGot= 2818572288 MDV= 2784417647 LenX= 2784417647 LenY= 2784400822 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= 8256 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2818571956 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164191. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.51D-15 1.59D-09 XBig12= 3.24D+02 1.19D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.51D-15 1.59D-09 XBig12= 7.88D+01 2.01D+00. 60 vectors produced by pass 2 Test12= 5.51D-15 1.59D-09 XBig12= 3.18D-01 5.81D-02. 60 vectors produced by pass 3 Test12= 5.51D-15 1.59D-09 XBig12= 1.60D-04 1.56D-03. 40 vectors produced by pass 4 Test12= 5.51D-15 1.59D-09 XBig12= 3.59D-08 2.26D-05. 6 vectors produced by pass 5 Test12= 5.51D-15 1.59D-09 XBig12= 3.86D-12 2.50D-07. 1 vectors produced by pass 6 Test12= 5.51D-15 1.59D-09 XBig12= 1.15D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 287 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.352 -1.107 106.154 -3.241 -6.198 53.137 287.741 -10.108 208.686 -11.348 -20.390 83.416 (Enter /mnt/data/applications/G09/g09/l716.exe) PT437.200S Sat Sep 2 19:53:54 2017 -18.74498 -14.04581 -10.00829 -9.95845 -9.92862 -9.92041 -9.91782 -9.91581 -9.91581 -9.91004 -9.89720 -0.95775 -0.88371 -0.77765 -0.73535 -0.68070 -0.66637 -0.61737 -0.56670 -0.53716 -0.53361 -0.49003 -0.44529 -0.43004 -0.41038 -0.40548 -0.39696 -0.37965 -0.36202 -0.34563 -0.33942 -0.33073 -0.32596 -0.32284 -0.30116 -0.27485 -0.23227 -0.21145 -0.19750 -0.05319 -0.04537 -0.01393 0.05914 0.08615 0.09432 0.09826 0.10878 0.12276 0.13194 0.14557 0.14987 0.16404 0.16695 0.17232 0.18473 0.18836 0.20699 0.21797 0.23626 0.25163 0.25525 0.26554 0.27771 0.28647 0.31138 0.32052 0.33328 0.33612 0.35676 0.35894 0.36165 0.37039 0.38377 0.39179 0.39993 0.40918 0.41484 0.42221 0.43283 0.44619 0.47107 0.48465 0.50095 0.50301 0.52127 0.56946 0.60205 0.60410 0.61691 0.61918 0.64664 0.69687 0.70362 0.75570 0.78468 0.80890 0.82902 0.86864 0.89671 0.90167 0.93400 0.95179 0.98135 0.99739 1.00322 1.07241 1.09380 1.11237 1.12764 1.14993 1.18869 1.20652 1.27791 1.38428 1.44408 1.46550 1.69746 22.28446 22.45446 22.52126 22.57320 22.59649 22.64158 22.65988 22.68544 22.77432 31.49352 41.55909 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 O N C C C C C C C C C H H H H H H H H H -0.220488 -0.424692 -0.304458 0.297781 0.250368 0.076357 -0.684014 -0.399734 -0.343938 -0.252923 -0.203490 0.264582 0.320757 0.228680 0.248048 0.215665 0.240016 0.236666 0.227740 0.227078 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.220488 -0.103935 -0.039875 0.297781 0.250368 0.076357 0.008379 -0.159718 -0.107272 -0.025183 0.023588 0.00000 -1.25229669e+00 1.25952416e-01 8.87653359e-02 1.45351946e+02 -1.10748161e+00 1.06153684e+02 -3.24056328e+00 -6.19761645e+00 5.31368661e+01 0.0007 0.0008 0.0009 3.3242 9.7570 11.2720 81.7647 134.7415 202.3718 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 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 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