Gaussian 09 GINC-KIMIK2031 CBGUSER 000065746 EM64L-G09RevD.01 29-May-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 150.11309999999997 0 1 AuxInfo=1/0/N:10,12,7,8,9,11,3,4,5,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ONC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s1s4;s3;s4;s5;s8s9;s6;s7s11;s7;s8;s9;s10;s11;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15018.inp" -scrdir="/scratch/" chk=000065746.chk nprocshared=4 mem=7GB #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 000065746 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 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 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 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 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 1 1 2 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 11 11 12 6 21 5 19 20 4 5 7 6 8 9 11 12 13 10 14 10 15 16 12 17 18 1.3658 0.9696 1.4166 1.0084 1.0121 1.4151 1.4043 1.4046 1.4043 1.4045 1.3952 1.3951 1.395 1.0855 1.3952 1.0861 1.3917 1.0872 1.0862 1.3918 1.0867 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 19 4 4 5 3 3 6 2 2 3 1 1 4 3 3 12 4 4 10 5 5 10 8 8 9 6 6 12 7 7 11 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 19 20 20 5 7 7 6 8 8 3 9 9 4 11 11 12 13 13 10 14 14 10 15 15 9 16 16 12 17 17 11 18 18 110.4237 122.3372 119.0721 118.5907 119.2787 119.2759 121.4454 119.2828 119.2795 121.4377 121.5686 117.7548 120.6766 121.3645 117.961 120.6745 120.6684 122.7012 116.6304 120.6726 122.5153 116.8048 120.052 120.8305 119.1175 120.0405 119.9703 119.9888 120.0466 120.3695 119.5839 120.0519 119.9815 119.9667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 19 19 20 20 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 2 2 3 3 1 1 4 4 3 3 13 13 4 4 14 14 5 5 15 15 6 6 17 17 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 6 6 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 12 12 12 12 4 11 3 9 3 9 6 8 6 8 2 9 2 9 12 13 12 13 1 11 1 11 10 14 10 14 10 15 10 15 12 17 12 17 11 18 11 18 9 16 9 16 8 16 8 16 7 18 7 18 27.9559 -152.0824 -0.0603 179.9399 -179.9592 0.041 -179.9953 -0.0044 0.0091 180.0 -179.9952 0.0046 0.0003 -179.9999 -0.0093 179.997 179.9952 0.0015 179.9514 -0.0093 -0.0393 180.0 0.0045 -178.9835 179.9952 1.0073 179.9951 -0.0507 -0.0048 179.9495 -179.9525 0.0319 0.0095 179.9939 0.0095 180.0 -179.9964 -0.0059 -0.0047 -179.7746 179.0392 -0.7308 0.0048 179.7747 -179.9503 -0.1804 -0.0095 180.0 -179.994 0.0155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 126 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3924 LenP2D= 14148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.16D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00330 0.01486 0.01582 0.01914 0.01981 0.02006 0.02023 0.02076 0.02093 0.02108 0.02156 0.02168 0.02173 0.02175 0.02183 0.02192 0.02426 0.15826 0.15996 0.16000 0.16001 0.16004 0.16015 0.16103 0.16226 0.17222 0.22082 0.22216 0.23418 0.23715 0.24579 0.25034 0.25233 0.26588 0.35145 0.35214 0.35258 0.35286 0.35329 0.35546 0.39391 0.41442 0.42162 0.42879 0.44419 0.44929 0.45629 0.45660 0.45856 0.45963 0.46417 0.46510 0.47183 0.50469 0.52493 0.53936 RFO step: Lambda=-2.72482574D-08. 1 2 3 0.00082088 0.00000120 0.00000000 0.00000142 0.00000072 0.00000072 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.65546 1.86791 2.63337 1.91566 1.91927 2.73963 2.74788 2.70757 2.73012 2.70984 2.66551 2.63997 2.64284 2.07006 2.64126 2.07468 2.68319 2.07247 2.07022 2.68816 2.06657 2.06943 1.94195 2.12917 2.09427 2.05973 2.06791 2.08276 2.13252 2.05651 2.09626 2.13041 2.10299 2.09165 2.08854 2.12791 2.03024 2.12504 2.10831 2.11071 2.06417 2.09286 2.12328 2.06704 2.10912 2.08597 2.08810 2.11169 2.09365 2.07785 2.08719 2.07608 2.11992 2.10656 2.09668 2.07994 -0.00110 3.14034 0.00495 -3.13703 3.13967 -0.00231 3.14153 0.00000 -0.00002 -3.14155 -3.14134 0.00064 0.00021 -3.14100 0.00068 -3.13998 -3.14087 0.00166 3.14069 -0.00074 -0.00097 3.14079 -0.00059 3.14031 3.14107 -0.00121 3.14128 0.00010 -0.00070 3.14131 -3.14060 0.00036 0.00084 -3.14139 -0.00060 3.14150 3.14009 -0.00101 0.00056 3.14155 -3.14037 0.00062 0.00009 -3.14091 3.14127 0.00027 -0.00016 3.14094 -3.14110 -0.00001 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00004 0.00007 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 -0.00012 0.00000 -0.00002 0.00001 0.00009 -0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00017 0.00008 -0.00006 0.00001 0.00006 0.00001 -0.00007 0.00002 -0.00005 0.00004 0.00006 -0.00006 0.00001 0.00005 -0.00008 0.00003 -0.00002 0.00007 -0.00005 0.00002 0.00007 -0.00009 -0.00002 0.00009 -0.00007 -0.00001 0.00000 0.00000 -0.00003 0.00007 -0.00004 -0.00001 -0.00002 0.00003 -0.00016 0.00008 -0.00336 -0.00315 0.00033 0.00054 0.00012 0.00016 0.00008 0.00012 -0.00029 -0.00051 -0.00025 -0.00046 -0.00029 -0.00099 -0.00033 -0.00103 0.00055 0.00030 0.00051 0.00026 0.00027 0.00065 0.00031 0.00069 0.00021 0.00004 0.00042 0.00025 -0.00072 -0.00033 -0.00048 -0.00009 0.00012 0.00003 0.00080 0.00071 -0.00037 -0.00005 -0.00073 -0.00041 0.00002 -0.00030 0.00019 -0.00013 0.00027 0.00035 -0.00014 -0.00005 -0.00008 0.00004 -0.00001 -0.00001 0.00001 0.00006 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00005 -0.00004 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00001 -0.00004 0.00000 0.00002 0.00030 -0.00005 0.00000 0.00005 -0.00003 -0.00001 0.00004 0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00004 0.00001 0.00005 -0.00006 0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00005 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00005 -0.00007 0.00002 0.00000 -0.00003 0.00003 0.00059 0.00034 -0.00094 -0.00070 0.00028 0.00051 0.00003 0.00001 0.00005 0.00003 0.00010 -0.00013 0.00008 -0.00016 -0.00029 -0.00024 -0.00027 -0.00022 -0.00011 0.00015 -0.00010 0.00017 0.00010 0.00009 0.00008 0.00008 -0.00008 -0.00016 0.00015 0.00007 0.00013 0.00012 -0.00012 -0.00013 0.00033 0.00011 0.00029 0.00007 -0.00008 -0.00004 -0.00008 -0.00003 -0.00004 -0.00009 0.00004 -0.00001 -0.00012 0.00009 -0.00011 0.00011 -0.00001 0.00000 0.00005 -0.00001 0.00000 0.00004 -0.00007 -0.00005 -0.00010 0.00001 -0.00001 0.00006 0.00005 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00006 -0.00001 -0.00001 0.00014 0.00003 -0.00006 0.00005 0.00003 0.00000 -0.00003 0.00003 -0.00007 0.00005 0.00001 -0.00005 0.00004 0.00006 -0.00003 -0.00003 -0.00001 0.00006 -0.00005 0.00005 0.00009 -0.00014 -0.00004 0.00007 -0.00003 -0.00001 -0.00002 0.00004 0.00002 0.00000 -0.00002 -0.00001 -0.00005 0.00006 0.00043 0.00042 -0.00430 -0.00386 0.00060 0.00105 0.00015 0.00018 0.00014 0.00016 -0.00019 -0.00064 -0.00018 -0.00062 -0.00058 -0.00123 -0.00060 -0.00125 0.00044 0.00045 0.00042 0.00043 0.00037 0.00074 0.00039 0.00076 0.00013 -0.00012 0.00057 0.00032 -0.00059 -0.00021 -0.00060 -0.00022 0.00045 0.00014 0.00108 0.00078 -0.00045 -0.00008 -0.00081 -0.00044 -0.00002 -0.00039 0.00023 -0.00014 0.00014 0.00045 -0.00025 0.00006 2.65544 1.86791 2.63342 1.91565 1.91926 2.73967 2.74781 2.70752 2.73003 2.70985 2.66550 2.64004 2.64289 2.07005 2.64126 2.07470 2.68321 2.07246 2.07022 2.68811 2.06657 2.06943 1.94209 2.12920 2.09420 2.05978 2.06793 2.08276 2.13249 2.05654 2.09619 2.13046 2.10300 2.09160 2.08858 2.12797 2.03021 2.12501 2.10829 2.11077 2.06412 2.09291 2.12337 2.06690 2.10908 2.08604 2.08807 2.11168 2.09362 2.07789 2.08721 2.07607 2.11990 2.10656 2.09663 2.08000 -0.00067 3.14076 0.00065 -3.14089 3.14028 -0.00126 -3.14151 0.00017 0.00012 -3.14139 -3.14153 0.00000 0.00003 3.14156 0.00010 -3.14122 -3.14146 0.00041 3.14113 -0.00029 -0.00055 3.14121 -0.00023 3.14105 3.14146 -0.00045 3.14141 -0.00002 -0.00012 -3.14155 -3.14119 0.00015 0.00024 3.14158 -0.00015 -3.14155 3.14117 -0.00023 0.00010 3.14147 -3.14118 0.00018 0.00007 -3.14129 3.14150 0.00014 -0.00002 3.14138 -3.14135 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000010 0.006153 0.000821 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.860162e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 11 11 12 6 21 5 19 20 4 5 7 6 8 9 11 12 13 10 14 10 15 16 12 17 18 1.4052 0.9885 1.3935 1.0137 1.0156 1.4497 1.4541 1.4328 1.4447 1.434 1.4105 1.397 1.3985 1.0954 1.3977 1.0979 1.4199 1.0967 1.0955 1.4225 1.0936 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 5 19 4 4 5 3 3 6 2 2 3 1 1 4 3 3 12 4 4 10 5 5 10 8 8 9 6 6 12 7 7 11 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 19 20 20 5 7 7 6 8 8 3 9 9 4 11 11 12 13 13 10 14 14 10 15 15 9 16 16 12 17 17 11 18 18 111.2656 121.9922 119.9926 118.014 118.4823 119.3334 122.1843 117.8296 120.1069 122.0636 120.4927 119.8429 119.6644 121.9204 116.3239 121.7557 120.7972 120.9346 118.2682 119.9122 121.6551 118.4327 120.8435 119.5173 119.6392 120.9907 119.957 119.0523 119.587 118.9505 121.4625 120.6971 120.1311 119.1717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 19 19 20 20 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 2 2 3 3 1 1 4 4 3 3 13 13 4 4 14 14 5 5 15 15 6 6 17 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 6 6 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 12 12 12 4 11 3 9 3 9 6 8 6 8 2 9 2 9 12 13 12 13 1 11 1 11 10 14 10 14 10 15 10 15 12 17 12 17 11 18 11 18 9 16 9 16 8 16 8 16 7 18 7 -0.0631 179.9283 0.2835 -179.7386 179.8899 -0.1321 -180.0038 -0.0001 -0.0011 -179.9974 -179.9854 0.0366 0.0118 180.0338 0.0387 -179.9078 -179.9584 0.095 179.9484 -0.0425 -0.0553 179.9537 -0.034 179.9266 179.9698 -0.0695 179.982 0.0056 -0.0399 -180.0162 -179.9432 0.0204 0.0482 180.0118 -0.0342 -180.0056 179.9138 -0.0576 0.0319 179.9976 -179.93 0.0357 0.0054 -179.9606 179.9817 0.0157 -0.0093 179.9623 -179.972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:10,12,7,8,9,11,3,4,5,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ONC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s1s4;s3;s4;s5;s8s9;s6;s7s11;s7;s8;s9;s10;s11;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.127780 0.000000 3.693765 2.462124 0.000000 2.415404 3.743631 1.415137 0.000000 4.847751 1.416631 1.404347 2.432829 0.000000 1.365794 4.894759 2.432875 1.404342 3.712047 0.000000 4.154074 2.878740 1.404575 2.432991 2.450119 2.788889 0.000000 2.847954 4.204737 2.432995 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124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13222 0.85952 0.94525 0.88164 1.20591 1.01845 1.26479 0.41418 0.21409 0.47445 1.15903 0.83142 0.80910 0.76205 0.96598 0.96053 1.22632 0.21048 0.20803 0.57464 1.17419 0.81378 0.75349 0.38870 0.92062 0.93323 0.82159 -0.10775 -0.20993 0.21116 1.17421 0.81378 0.75279 0.39601 0.92354 0.93664 0.81216 -0.09149 -0.23621 0.22182 1.17438 0.81389 0.76696 0.32256 0.92284 0.87132 0.78405 -0.15350 -0.01328 0.18552 1.17435 0.81387 0.77263 0.29067 0.91163 0.84207 0.81862 0.02342 0.04419 0.20355 1.17429 0.81405 0.74652 0.52204 0.92859 0.92677 0.79287 0.13620 0.10783 0.26690 1.17425 0.81410 0.74154 0.52243 0.92253 0.92178 0.81430 0.17245 0.09135 0.28450 1.17425 0.81413 0.74420 0.52333 0.93074 0.91458 0.82108 0.17443 0.09500 0.27010 1.17437 0.81410 0.75490 0.51137 0.93006 0.93993 0.75479 0.02920 0.10726 0.23924 1.17430 0.81410 0.74991 0.52213 0.94815 0.91246 0.79200 0.17657 0.04509 0.25169 1.17436 0.81412 0.75363 0.51132 0.92937 0.93895 0.76061 0.00603 0.10418 0.24521 0.52491 0.27684 0.52298 0.27949 0.51945 0.25883 0.52111 0.25112 0.51556 0.23177 0.52076 0.24807 0.49963 0.18720 0.49784 0.19457 0.49211 0.15107 2.7280 1.0202 0.7276 3.0020 -62.6302 -55.7130 -75.9639 1.9788 -1.7775 -2.0464 2.1389 9.0560 -11.1949 1.9788 -1.7775 -2.0464 49.4630 -0.4035 -0.5787 5.3615 23.8603 3.2293 -6.0557 -3.4871 4.6713 4.7663 -1313.5269 -776.7263 -83.2312 -16.1509 -6.0682 34.4162 -10.4510 0.8478 0.9680 -344.7422 -286.9947 -189.8003 -9.6743 -11.3309 4.2289 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:10,12,7,8,9,11,3,4,5,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ONC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s1s4;s3;s4;s5;s8s9;s6;s7s11;s7;s8;s9;s10;s11;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.229783 0.000000 3.785500 2.472403 0.000000 2.491714 3.776668 1.449749 0.000000 4.985636 1.393518 1.454114 2.495370 0.000000 1.405207 4.950840 2.478825 1.444719 3.804073 0.000000 4.229702 2.924411 1.432783 2.487935 2.527205 2.826259 0.000000 2.949041 4.256045 2.498745 1.433988 2.862753 2.518552 3.800078 0.000000 5.189296 2.426466 2.476745 2.843995 1.410529 4.288325 3.800611 2.452205 0.000000 4.345765 3.730161 2.858511 2.451289 2.461563 3.785671 4.290909 1.397693 1.419882 0.000000 2.380609 5.175219 2.858322 2.482599 4.312212 1.397012 2.451663 3.798122 5.143320 4.933874 0.000000 3.693862 4.322567 2.461839 2.859736 3.802711 2.436718 1.398533 4.293690 4.938376 5.129963 1.422514 0.000000 5.323647 2.622680 2.206010 3.489755 2.785673 3.921116 1.095430 4.698977 4.185861 4.959457 3.431537 2.146384 0.000000 2.660728 5.352942 3.504801 2.216776 3.959988 2.792182 4.700558 1.097876 3.434307 2.149442 4.183629 4.963224 5.669245 0.000000 6.261273 2.656513 3.471425 3.940616 2.171787 5.385019 4.693427 3.438184 1.096705 2.181515 6.215996 5.919291 4.900324 4.324182 0.000000 5.009107 4.598894 3.953929 3.446750 3.443715 4.678148 5.386407 2.164002 2.174154 1.095515 5.912505 6.201072 6.038011 2.467520 2.494238 0.000000 2.567390 6.249153 3.951804 3.463280 5.405559 2.150953 3.448047 4.667938 6.205138 5.896085 1.093584 2.200766 4.337810 4.868198 7.286001 6.822839 0.000000 4.557068 4.979140 3.454756 3.954791 4.690439 3.422732 2.166270 5.388762 5.917336 6.200888 2.177476 1.095096 2.467109 6.041081 6.849507 7.279229 2.527188 0.000000 6.454028 1.013722 2.697276 4.131522 2.113379 5.092583 2.611414 4.880652 3.357075 4.567700 5.037826 3.962730 1.962854 5.971181 3.668979 5.505945 6.057970 4.426701 0.000000 7.074052 1.015632 3.393058 4.587482 2.094848 5.850400 3.940034 4.832803 2.625746 4.039655 6.163302 5.338119 3.586286 5.906675 2.415846 4.730410 7.243913 5.981817 1.739625 0.000000 0.988454 6.301287 3.978763 2.545941 4.965974 1.989772 4.713446 2.478891 4.895155 3.842165 3.225351 4.421276 5.800786 1.882926 5.912909 4.336967 3.540662 5.369146 6.673212 7.052618 0.000000 1.5210850 0.8873375 0.5604149 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3918 LenP2D= 14070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.11D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -515.553696304454 -515.632238956108 -0.078542651654 -515.754769599661 -0.122530643553 -515.759117217632 -0.004347617971 -515.763646214161 -0.004528996529 -515.764285710054 -0.000639495893 -515.764332100472 -0.000046390418 -515.764337376351 -0.000005275879 -515.764297216372 0.000040159980 -515.764297388899 -0.000000172528 -515.764297352804 0.000000036095 -515.764297445792 -0.000000092987 -515.764297450342 -0.000000004550 -515.764297450596 -0.000000000254 -515.764297450620 -0.000000000024 -515.764297450624 -0.000000000005 -515.764297451 16 5.139355459462e+02 -2.505899375728e+03 8.241267547911e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07327759e+00 4.01389402e-01 2.86240428e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.025584298 -0.009967559 -0.003756447 -0.010330409 -0.014120081 0.000026441 -0.007998136 0.013402717 0.000044564 0.007851583 -0.009267066 0.000361831 0.044381651 0.021805455 0.000150001 -0.013287512 0.025769122 0.001696495 -0.012872105 0.018512313 0.000053173 0.010678934 -0.021354977 0.000118879 0.011975096 0.002664404 -0.000056434 -0.011480326 -0.012003804 0.000846431 -0.015441780 -0.013973293 -0.002077567 0.013653110 0.014122199 -0.001379619 0.005758932 0.004122906 0.000118426 -0.005758890 -0.005445912 -0.001489983 0.006226470 0.002043975 -0.000074289 0.002718203 -0.005367879 -0.000097259 -0.005256938 -0.003731930 0.000478286 -0.002977724 0.005078717 0.000096704 -0.001777215 0.004162446 -0.000036176 0.002682200 0.000297943 -0.000004460 0.006839152 -0.016749696 0.004981001 0.044381651 0.011081378 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -515.775261565574 -515.775280496577 -0.000018931003 -515.775299292235 -0.000018795658 -515.775298398841 0.000000893395 -515.775299652658 -0.000001253817 -515.775299619490 0.000000033168 -515.775299660388 -0.000000040897 -515.775299660765 -0.000000000377 -515.775299660789 -0.000000000024 -515.775299660793 -0.000000000004 -515.775299661 10 5.131789620504e+02 -2.484652980035e+03 8.139567281581e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787884 -14.012352 -9.962555 -9.954021 -9.917216 -9.915955 -9.904702 -9.903653 -9.900963 -9.899608 -9.896900 -9.896292 -0.966510 -0.846892 -0.779746 -0.738991 -0.684129 -0.672062 -0.646764 -0.570922 -0.565873 -0.538675 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5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13230 0.85945 0.94805 0.89842 1.16126 0.98242 1.31228 0.40475 0.19789 0.52833 1.15901 0.83142 0.80987 0.75691 0.97062 0.96482 1.22292 0.21104 0.20450 0.56357 1.17429 0.81386 0.74773 0.46938 0.89587 0.91382 0.81061 -0.10120 -0.21304 0.22273 1.17430 0.81386 0.74790 0.46064 0.89912 0.91955 0.80297 -0.11657 -0.25580 0.22934 1.17442 0.81394 0.76588 0.33950 0.90820 0.87339 0.77683 -0.14532 -0.02009 0.18995 1.17445 0.81388 0.77160 0.34447 0.88994 0.83025 0.80857 0.01344 0.05158 0.20812 1.17432 0.81408 0.74563 0.53427 0.92175 0.91391 0.79375 0.12902 0.10531 0.27270 1.17429 0.81413 0.74102 0.53419 0.91590 0.90569 0.81573 0.14805 0.08179 0.29001 1.17429 0.81418 0.74210 0.54000 0.92037 0.89873 0.82328 0.16866 0.09940 0.27932 1.17441 0.81413 0.75411 0.52631 0.92285 0.92968 0.75283 0.02780 0.10525 0.24107 1.17432 0.81414 0.74844 0.53999 0.94179 0.90084 0.79301 0.16317 0.05195 0.25638 1.17440 0.81415 0.75306 0.52571 0.92144 0.92847 0.75757 0.00634 0.10795 0.24727 0.52057 0.28610 0.51888 0.30090 0.51522 0.27005 0.51689 0.26177 0.51139 0.23881 0.51655 0.25766 0.49667 0.18727 0.49542 0.19451 0.48462 0.15978 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C C C C C H H H H H H H H H -0.425139 -0.694681 0.265962 0.324693 0.323293 0.093705 -0.404759 -0.420812 -0.460336 -0.248447 -0.384036 -0.236378 0.193327 0.180221 0.214729 0.221344 0.249800 0.225788 0.316063 0.310063 0.355599 0.00000 1.18601710e+00 4.19818450e-01 -1.56367398e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0146 1.0671 -0.0397 3.1981 -62.7365 -54.5880 -77.0671 2.7696 -0.0924 -0.3157 2.0607 10.2092 -12.2699 2.7696 -0.0924 -0.3157 54.9182 -3.7383 -4.8422 5.1483 26.2994 -2.3804 -4.7643 -2.6734 -1.2406 -0.3355 -1363.2038 -789.5750 -85.0206 -13.1883 6.5336 44.6277 2.5159 8.1693 7.3383 -351.4390 -300.3165 -197.7820 1.7924 1.3924 3.2873 0 -515.7752997 3.881E-9 2.154E-5 1.5320939,7.5902592,-9.1223531,2.059097,-0.0686853,-0.2347171 C01 [X(C10H9N1O1)] 1.1860171 0.4198184 -0.0156367 @ 0.000035221 0.000043210 0.000014546 0.000020886 0.000024061 0.000044738 0.000023252 0.000022358 0.000003875 -0.000047659 0.000001791 0.000011791 -0.000038896 -0.000028107 -0.000037992 -0.000000349 -0.000073608 0.000005714 0.000040080 -0.000007191 -0.000004977 -0.000001332 0.000028788 -0.000001307 0.000014612 0.000015175 -0.000001500 0.000000550 -0.000023122 0.000009173 0.000006203 0.000050991 -0.000008845 -0.000039528 -0.000018305 -0.000000702 -0.000002642 0.000001033 0.000014523 0.000008706 -0.000016762 -0.000014211 -0.000004752 -0.000007866 0.000003425 -0.000008643 -0.000002722 -0.000003418 0.000002047 0.000002637 -0.000000252 0.000010061 0.000005126 -0.000003118 0.000000814 -0.000004520 -0.000017252 0.000000250 -0.000010480 -0.000011238 -0.000018884 -0.000002486 -0.000002972 150.11309999999997 AuxInfo=1/0/N:10,12,7,8,9,11,3,4,5,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ONC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s1s4;s3;s4;s5;s8s9;s6;s7s11;s7;s8;s9;s10;s11;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000065746 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H9NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:10,12,7,8,9,11,3,4,5,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ONC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s1s4;s3;s4;s5;s8s9;s6;s7s11;s7;s8;s9;s10;s11;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1783.inp" -scrdir="/scratch/" chk=000065746-Freq.chk nprocshared=8 mem=31GB #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 000065746 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 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 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 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 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| 0.000164 0.000047 0.006520 0.001581 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.816194e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 641.7419557532 138 324 138 42 42 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 21 21 21 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 0 150.11309999999997 AuxInfo=1/0/N:10,12,7,8,9,11,3,4,5,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ONC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s1s4;s3;s4;s5;s8s9;s6;s7s11;s7;s8;s9;s10;s11;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.229783 0.000000 3.785501 2.472403 0.000000 2.491714 3.776668 1.449750 0.000000 4.985636 1.393519 1.454114 2.495370 0.000000 1.405207 4.950839 2.478825 1.444718 3.804072 0.000000 4.229702 2.924412 1.432783 2.487936 2.527206 2.826259 0.000000 2.949041 4.256046 2.498746 1.433988 2.862753 2.518552 3.800078 0.000000 5.189297 2.426466 2.476745 2.843995 1.410528 4.288325 3.800611 2.452205 0.000000 4.345766 3.730161 2.858511 2.451289 2.461563 3.785670 4.290909 1.397693 1.419883 0.000000 2.380608 5.175219 2.858322 2.482599 4.312211 1.397012 2.451663 3.798122 5.143320 4.933874 0.000000 3.693862 4.322567 2.461839 2.859737 3.802711 2.436719 1.398533 4.293691 4.938376 5.129963 1.422514 0.000000 5.323648 2.622680 2.206010 3.489756 2.785673 3.921117 1.095430 4.698978 4.185861 4.959458 3.431538 2.146385 0.000000 2.660728 5.352943 3.504801 2.216776 3.959988 2.792182 4.700559 1.097876 3.434307 2.149442 4.183628 4.963225 5.669245 0.000000 6.261274 2.656513 3.471426 3.940617 2.171787 5.385020 4.693428 3.438185 1.096705 2.181515 6.215996 5.919292 4.900325 4.324183 0.000000 5.009108 4.598893 3.953929 3.446750 3.443715 4.678148 5.386408 2.164003 2.174155 1.095515 5.912505 6.201073 6.038012 2.467521 2.494238 0.000000 2.567389 6.249153 3.951805 3.463280 5.405559 2.150953 3.448047 4.667937 6.205138 5.896085 1.093584 2.200766 4.337811 4.868198 7.286002 6.822840 0.000000 4.557068 4.979140 3.454756 3.954791 4.690438 3.422733 2.166270 5.388762 5.917336 6.200888 2.177476 1.095096 2.467109 6.041081 6.849508 7.279229 2.527188 0.000000 6.454028 1.013723 2.697276 4.131523 2.113380 5.092583 2.611414 4.880652 3.357075 4.567700 5.037826 3.962731 1.962855 5.971182 3.668980 5.505945 6.057971 4.426701 0.000000 7.074053 1.015632 3.393059 4.587483 2.094849 5.850400 3.940035 4.832804 2.625746 4.039656 6.163302 5.338119 3.586286 5.906675 2.415846 4.730410 7.243914 5.981817 1.739625 0.000000 0.988454 6.301287 3.978763 2.545940 4.965973 1.989772 4.713446 2.478890 4.895155 3.842165 3.225351 4.421276 5.800786 1.882925 5.912909 4.336967 3.540662 5.369146 6.673212 7.052618 0.000000 C10H9NO 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 0 150.11309999999997 AuxInfo=1/0/N:10,12,7,8,9,11,3,4,5,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ONC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s1s4;s3;s4;s5;s8s9;s6;s7s11;s7;s8;s9;s10;s11;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5210848 0.8873374 0.5604149 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= 4095 NPrTT= 21189 LenC2= 3918 LenP2D= 14070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.11D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -515.576441409539 -515.650449640663 -0.074008231124 -515.762045429468 -0.111595788804 -515.769325019809 -0.007279590341 -515.774693457822 -0.005368438013 -515.775223220654 -0.000529762832 -515.775233262493 -0.000010041839 -515.775238909627 -0.000005647135 -515.775300233878 -0.000061324250 -515.775300316024 -0.000000082146 -515.775300331225 -0.000000015202 -515.775300430633 -0.000000099408 -515.775300437997 -0.000000007364 -515.775300438256 -0.000000000258 -515.775300438262 -0.000000000006 -515.775300438268 -0.000000000006 -515.775300438 16 5.131788959473e+02 -2.484652650239e+03 8.139564981006e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419060. IVT= 77884 IEndB= 77884 NGot= 4160749568 MDV= 4114673249 LenX= 4114673249 LenY= 4114653764 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 4160749216 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347509. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.11D-15 1.52D-09 XBig12= 5.10D+02 1.32D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.11D-15 1.52D-09 XBig12= 8.72D+01 1.69D+00. 63 vectors produced by pass 2 Test12= 6.11D-15 1.52D-09 XBig12= 6.37D-01 1.04D-01. 63 vectors produced by pass 3 Test12= 6.11D-15 1.52D-09 XBig12= 2.33D-04 1.94D-03. 48 vectors produced by pass 4 Test12= 6.11D-15 1.52D-09 XBig12= 3.76D-08 2.39D-05. 8 vectors produced by pass 5 Test12= 6.11D-15 1.52D-09 XBig12= 3.64D-12 2.24D-07. 2 vectors produced by pass 6 Test12= 6.11D-15 1.52D-09 XBig12= 1.49D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 310 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.646 -7.379 150.125 -0.015 0.005 47.741 359.702 -4.353 349.635 -0.072 0.000 69.276 (Enter /mnt/data/applications/G09/g09/l716.exe) PT533S 2017-05-29T12:37:18.000+02:00 -18.78789 -14.01235 -9.96256 -9.95402 -9.91723 -9.91597 -9.90470 -9.90365 -9.90097 -9.89962 -9.89690 -9.89629 -0.96651 -0.84689 -0.77975 -0.73899 -0.68413 -0.67207 -0.64677 -0.57092 -0.56588 -0.53868 -0.50011 -0.48810 -0.46860 -0.43640 -0.42201 -0.41919 -0.39266 -0.37214 -0.36454 -0.35091 -0.34208 -0.33116 -0.32078 -0.30574 -0.29009 -0.27883 -0.27261 -0.21912 -0.20034 -0.16182 -0.05541 -0.03745 0.01113 0.03305 0.04846 0.05638 0.08954 0.11062 0.12536 0.13159 0.14699 0.14983 0.16048 0.17216 0.18037 0.20943 0.21821 0.22568 0.24764 0.25614 0.26107 0.26638 0.26719 0.27933 0.30156 0.31146 0.33273 0.34741 0.34980 0.35002 0.36602 0.36706 0.37280 0.37830 0.38893 0.40142 0.40468 0.40558 0.41221 0.42164 0.42345 0.43073 0.44079 0.46023 0.48701 0.50170 0.50362 0.53427 0.53540 0.57500 0.58792 0.59739 0.62461 0.63892 0.65035 0.66486 0.72099 0.72752 0.74841 0.77358 0.79554 0.81777 0.85170 0.90598 0.91773 0.93920 0.96300 0.97673 0.99748 1.00899 1.01468 1.05435 1.08782 1.13526 1.16398 1.16678 1.18450 1.19655 1.27450 1.29537 1.40832 1.43264 1.45776 1.72509 22.24797 22.49255 22.56390 22.58579 22.61820 22.65567 22.69563 22.70851 22.76876 22.79538 31.49110 41.52483 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 O N C C C C C C C C C C H H H H H H H H H -0.425145 -0.694710 0.265650 0.324533 0.323495 0.093758 -0.404650 -0.420727 -0.460273 -0.248429 -0.384009 -0.236338 0.193300 0.180198 0.214715 0.221331 0.249801 0.225778 0.316065 0.310056 0.355601 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.069543 -0.068589 0.265650 0.324533 0.323495 0.093758 -0.211350 -0.240528 -0.245558 -0.027098 -0.134209 -0.010559 0.00000 1.22332461e+00 2.94196677e-01 3.12223673e-03 1.64646494e+02 -7.37852421e+00 1.50125481e+02 -1.50949010e-02 5.15634024e-03 4.77407142e+01 -11.7841 -8.3488 -0.0011 -0.0009 -0.0006 7.0451 58.9109 149.4229 171.3359 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 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 58.9045 149.4201 171.3358 243.6543 272.8163 283.1294 318.3026 353.3572 401.4193 452.3487 467.3948 496.8219 510.4454 511.7311 531.3114 584.5024 638.4637 671.6369 703.6197 753.1864 771.6482 801.6839 847.4096 848.5713 873.0615 916.1656 946.2680 953.5732 1015.9763 1072.7547 1107.5050 1142.9326 1163.7232 1185.8461 1206.5244 1244.3138 1279.3770 1318.6601 1385.6601 1416.1643 1425.5381 1449.0207 1465.1910 1535.5320 1593.7695 1598.4751 1635.9109 1645.7648 3096.3182 3121.6705 3127.3673 3150.8941 3152.2330 3175.5548 3577.6589 3588.0640 3716.6625 2.9167 1.9288 3.5374 2.4631 4.7028 1.8497 1.3663 4.0715 1.1522 6.6021 3.3938 4.0316 4.9667 4.1814 6.0584 2.9124 6.2062 4.0049 1.3148 1.4091 5.6141 4.4659 1.4904 4.3442 1.4300 4.6109 1.3326 1.3396 1.7936 2.2586 1.5142 1.3669 1.5198 1.2620 1.8217 1.7964 2.0586 1.9737 3.1541 3.7494 3.7076 2.8735 2.8269 4.6523 4.9864 6.5152 6.0994 1.2400 1.0875 1.0890 1.0854 1.0939 1.0977 1.0967 1.0454 1.0652 1.1029 0.0060 0.0254 0.0612 0.0862 0.2062 0.0874 0.0816 0.2995 0.1094 0.7959 0.4368 0.5863 0.7625 0.6451 1.0076 0.5862 1.4906 1.0644 0.3835 0.4710 1.9696 1.6911 0.6306 1.8430 0.6422 2.2803 0.7030 0.7177 1.0908 1.5314 1.0942 1.0520 1.2126 1.0456 1.5624 1.6387 1.9853 2.0221 3.5681 4.4304 4.4391 3.5548 3.5755 6.4630 7.4625 9.8083 9.6174 1.9789 6.1430 6.2522 6.2544 6.3986 6.4267 6.5159 7.8837 8.0802 8.9759 15.1183 3.1745 0.7671 53.8802 4.1561 33.6776 174.0316 2.6165 118.4875 1.0324 0.0653 4.5921 14.3083 1.6154 4.0652 14.5480 7.0763 2.1335 4.1077 185.7950 4.7335 3.6697 8.8987 0.3571 4.7221 30.6096 1.5460 1.9492 3.2752 68.5049 32.9206 130.1325 24.6598 6.8200 56.8134 2.3733 4.8622 16.0954 82.0007 0.6364 56.3508 35.2173 4.1096 159.3589 47.4186 3.5589 0.8761 240.4970 14.0820 23.4075 8.8330 40.5557 20.8676 11.3661 58.0694 21.9800 20.7989 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.20 0.00 0.00 0.19 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 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