Gaussian 09 GINC-KIMIK2076 CBGUSER 000097924 EM64L-G09RevD.01 21-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 102.0703 0 1 AuxInfo=1/0/N:5,6,4,7,8,3,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s1s6;s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8732.inp" -scrdir="/scratch/" chk=000097924.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 000097924 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 1 1 1 1 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 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 2 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 3 7 8 20 21 4 8 9 5 10 11 6 12 13 7 14 15 16 17 18 19 1.4317 1.4274 1.4564 1.0194 1.0196 1.5304 1.5224 1.0986 1.5257 1.0956 1.0976 1.5246 1.0969 1.0956 1.5228 1.097 1.0949 1.0946 1.0964 1.0959 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 8 8 20 1 1 1 4 4 8 3 3 3 5 5 10 4 4 4 6 6 12 5 5 5 7 7 14 1 1 1 6 6 16 2 2 2 3 3 18 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 20 21 21 4 8 9 8 9 9 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 6 16 17 16 17 17 3 18 19 18 19 19 112.3199 109.5856 109.5163 105.8128 110.1758 107.8109 108.6805 111.0835 109.6662 109.3703 110.6481 110.6615 109.6504 110.0013 108.3036 107.4911 110.5598 109.4117 110.1213 109.4377 110.1265 107.1141 110.7195 108.5755 110.3703 109.0766 110.3996 107.6174 110.8051 107.7224 109.4315 109.8728 111.3407 107.5458 111.0656 107.8624 109.1219 110.3876 110.6261 107.6712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 7 7 7 3 3 3 20 20 20 21 21 21 1 1 1 8 8 8 9 9 9 1 1 1 4 4 4 9 9 9 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 1 1 1 1 1 1 2 2 2 2 2 2 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 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 8 9 6 16 17 3 18 19 3 18 19 5 10 11 5 10 11 5 10 11 2 18 19 2 18 19 2 18 19 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 1 16 17 1 16 17 1 16 17 61.7055 -176.9227 -58.4743 -61.679 178.1098 61.4725 59.0351 -179.8769 -63.1791 -56.6211 64.467 -178.8353 -55.988 -178.1795 63.4132 -175.389 62.4195 -55.9877 63.5952 -58.5963 -177.0035 60.2188 -59.3729 -178.4448 -178.9761 61.4322 -57.6397 -57.7865 -177.3782 63.5499 51.3951 -69.2029 173.3198 173.9724 53.3743 -64.1029 -68.8147 170.5873 53.11 -51.0537 68.6657 -173.5999 69.5288 -170.7518 -53.0174 -172.9753 -53.2559 64.4785 55.5672 174.4881 -66.4746 -63.8511 55.0698 174.1071 178.0963 -62.9828 56.0545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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= 2775 NPrTT= 13737 LenC2= 2725 LenP2D= 10025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.07D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00493 0.00638 0.00689 0.01351 0.02657 0.02916 0.03067 0.04002 0.04132 0.04317 0.04552 0.04818 0.05059 0.05212 0.05669 0.05772 0.06198 0.07557 0.07963 0.08006 0.08055 0.08154 0.09013 0.09902 0.11422 0.11778 0.12453 0.13107 0.14370 0.16020 0.16197 0.17208 0.18877 0.21336 0.22994 0.27686 0.28176 0.29131 0.29634 0.30345 0.30805 0.33946 0.33981 0.34034 0.34111 0.34167 0.34192 0.34216 0.34276 0.34293 0.34415 0.36412 0.39749 0.41276 0.44377 0.44699 RFO step: Lambda=-1.14628944D-07. 1 2 3 0.00102454 0.00000101 0.00000000 0.00000101 0.00000055 0.00000055 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 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.80268 2.78240 2.78519 1.93976 1.93982 2.91549 2.91937 2.11242 2.92565 2.09384 2.09464 2.92495 2.09774 2.09004 2.91156 2.09249 2.09327 2.08478 2.10588 2.09162 2.09169 1.95294 1.98097 1.94492 1.93667 1.92921 1.83667 1.88614 1.98648 1.90805 1.91401 1.93682 1.90981 1.89611 1.92950 1.91428 1.87601 1.92565 1.90760 1.92843 1.90660 1.92897 1.86544 1.92207 1.91410 1.93525 1.90122 1.91241 1.87799 1.94555 1.83350 1.91067 1.95343 1.91840 1.90005 2.01208 1.89177 1.90222 1.88129 1.90153 1.86990 1.02806 -3.10325 -1.05930 -1.04157 3.12252 1.08470 1.23021 -2.94335 -0.91383 -0.97145 1.13818 -3.11549 -0.97437 -3.10827 1.13151 -3.03677 1.11250 -0.93090 1.09973 -1.03418 -3.07758 1.04305 -1.07226 -3.09572 -3.12528 1.04260 -0.98087 -0.98186 -3.09717 1.16255 0.93611 -1.16069 3.07447 3.05853 0.96172 -1.08630 -1.15898 3.02740 0.97938 -0.93151 1.16052 -3.05114 1.16589 -3.02526 -0.95373 -3.06956 -0.97753 1.09400 0.98539 3.03318 -1.13640 -1.11444 0.93336 3.04696 3.11856 -1.11682 0.99677 -0.00009 -0.00006 0.00004 0.00001 0.00003 0.00004 0.00000 0.00007 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00005 0.00000 0.00001 0.00001 0.00005 0.00000 0.00003 0.00003 -0.00005 -0.00004 0.00004 0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00053 -0.00046 0.00013 -0.00003 0.00002 0.00017 -0.00001 0.00034 0.00011 0.00007 0.00005 -0.00002 -0.00007 0.00017 0.00022 0.00007 0.00009 0.00010 0.00026 0.00009 0.00013 0.00018 -0.00009 -0.00025 0.00026 0.00003 0.00027 0.00010 -0.00016 -0.00019 -0.00002 -0.00007 -0.00006 0.00001 -0.00012 0.00004 0.00021 0.00010 -0.00004 -0.00010 0.00007 -0.00018 0.00016 -0.00010 0.00002 -0.00013 0.00008 -0.00004 0.00018 0.00004 0.00021 0.00018 -0.00003 -0.00029 -0.00008 -0.00025 0.00012 0.00007 0.00013 -0.00022 0.00019 0.00009 0.00008 0.00024 -0.00011 -0.00023 -0.00033 0.00165 0.00175 0.00207 0.00158 0.00168 0.00200 0.00017 0.00041 0.00018 -0.00009 0.00015 -0.00008 0.00020 0.00043 0.00021 -0.00181 -0.00190 -0.00207 -0.00168 -0.00177 -0.00194 -0.00206 -0.00215 -0.00233 -0.00020 -0.00033 -0.00043 -0.00041 -0.00053 -0.00064 -0.00019 -0.00032 -0.00042 0.00020 0.00025 0.00039 0.00025 0.00030 0.00045 0.00038 0.00043 0.00058 -0.00013 0.00015 -0.00018 -0.00014 0.00014 -0.00019 -0.00038 -0.00011 -0.00044 -0.00003 0.00001 0.00002 0.00002 0.00005 0.00006 0.00008 -0.00008 -0.00002 -0.00005 -0.00004 0.00010 0.00005 -0.00011 0.00002 -0.00007 -0.00006 -0.00007 -0.00007 -0.00007 -0.00007 0.00014 -0.00023 -0.00013 -0.00007 0.00007 0.00009 0.00016 -0.00011 -0.00018 -0.00002 -0.00009 -0.00006 0.00002 0.00006 0.00007 0.00000 -0.00004 0.00002 -0.00003 -0.00003 0.00014 -0.00006 -0.00008 0.00010 0.00011 0.00004 -0.00017 0.00000 0.00007 -0.00005 -0.00004 0.00007 -0.00014 0.00009 0.00005 -0.00016 -0.00009 0.00012 0.00010 -0.00003 -0.00030 -0.00033 -0.00023 0.00032 0.00023 0.00016 0.00077 0.00084 0.00067 0.00115 0.00122 0.00105 0.00000 0.00002 0.00005 -0.00009 -0.00007 -0.00004 0.00014 0.00016 0.00019 -0.00045 -0.00037 -0.00046 -0.00037 -0.00028 -0.00037 -0.00068 -0.00060 -0.00069 0.00029 0.00034 0.00042 0.00020 0.00024 0.00032 0.00028 0.00033 0.00040 -0.00028 -0.00022 -0.00009 -0.00030 -0.00024 -0.00011 -0.00031 -0.00025 -0.00012 -0.00006 -0.00003 0.00004 -0.00016 -0.00013 -0.00006 -0.00009 -0.00006 0.00001 -0.00056 -0.00045 0.00015 -0.00001 0.00006 0.00022 0.00007 0.00026 0.00009 0.00002 0.00001 0.00008 -0.00002 0.00006 0.00024 0.00000 0.00003 0.00002 0.00020 0.00002 0.00006 0.00032 -0.00032 -0.00038 0.00019 0.00011 0.00035 0.00027 -0.00027 -0.00037 -0.00004 -0.00016 -0.00012 0.00003 -0.00005 0.00012 0.00021 0.00005 -0.00002 -0.00013 0.00005 -0.00004 0.00010 -0.00018 0.00011 -0.00003 0.00012 -0.00020 0.00018 0.00010 0.00017 0.00014 0.00004 -0.00043 0.00001 -0.00020 -0.00004 -0.00003 0.00025 -0.00012 0.00016 -0.00021 -0.00025 0.00001 0.00021 0.00000 -0.00016 0.00242 0.00258 0.00274 0.00274 0.00290 0.00305 0.00017 0.00043 0.00023 -0.00018 0.00008 -0.00012 0.00034 0.00059 0.00040 -0.00227 -0.00227 -0.00253 -0.00205 -0.00205 -0.00231 -0.00274 -0.00275 -0.00301 0.00009 0.00001 -0.00002 -0.00021 -0.00029 -0.00032 0.00009 0.00001 -0.00002 -0.00009 0.00002 0.00030 -0.00005 0.00006 0.00034 0.00007 0.00018 0.00046 -0.00019 0.00011 -0.00015 -0.00029 0.00001 -0.00025 -0.00047 -0.00016 -0.00043 2.80212 2.78195 2.78535 1.93974 1.93988 2.91571 2.91944 2.11269 2.92574 2.09386 2.09465 2.92503 2.09772 2.09010 2.91180 2.09250 2.09330 2.08480 2.10607 2.09164 2.09175 1.95326 1.98064 1.94455 1.93686 1.92932 1.83702 1.88641 1.98621 1.90769 1.91397 1.93666 1.90969 1.89614 1.92945 1.91440 1.87622 1.92571 1.90758 1.92830 1.90664 1.92892 1.86553 1.92189 1.91422 1.93522 1.90134 1.91221 1.87817 1.94565 1.83367 1.91082 1.95346 1.91797 1.90006 2.01189 1.89173 1.90219 1.88154 1.90142 1.87006 1.02785 -3.10350 -1.05928 -1.04136 3.12252 1.08454 1.23264 -2.94077 -0.91109 -0.96871 1.14107 -3.11244 -0.97419 -3.10784 1.13174 -3.03695 1.11258 -0.93102 1.10007 -1.03359 -3.07718 1.04079 -1.07453 -3.09825 -3.12733 1.04054 -0.98318 -0.98460 -3.09992 1.15954 0.93620 -1.16068 3.07445 3.05832 0.96144 -1.08662 -1.15890 3.02741 0.97936 -0.93160 1.16054 -3.05083 1.16584 -3.02520 -0.95339 -3.06949 -0.97735 1.09446 0.98520 3.03330 -1.13655 -1.11473 0.93337 3.04671 3.11809 -1.11699 0.99635 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000019 0.004745 0.001025 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.312139e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 3 7 8 20 21 4 8 9 5 10 11 6 12 13 7 14 15 16 17 18 19 1.4831 1.4724 1.4739 1.0265 1.0265 1.5428 1.5449 1.1178 1.5482 1.108 1.1084 1.5478 1.1101 1.106 1.5407 1.1073 1.1077 1.1032 1.1144 1.1068 1.1069 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 8 8 20 1 1 1 4 4 8 3 3 3 5 5 10 4 4 4 6 6 12 5 5 5 7 7 14 1 1 1 6 6 16 2 2 2 3 3 18 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 20 21 21 4 8 9 8 9 9 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 6 16 17 16 17 17 3 18 19 18 19 19 111.8953 113.501 111.4359 110.9631 110.5358 105.2334 108.068 113.8167 109.3235 109.6647 110.9716 109.4242 108.6392 110.5523 109.6801 107.4873 110.3319 109.2974 110.491 109.24 110.5216 106.8816 110.1263 109.6701 110.8816 108.9317 109.5731 107.6009 111.4715 105.0518 109.4735 111.9231 109.9165 108.8649 115.284 108.3903 108.9893 107.7901 108.9499 107.1375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 7 7 7 3 3 3 20 20 20 21 21 21 1 1 1 8 8 8 9 9 9 1 1 1 4 4 4 9 9 9 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 5 5 5 14 14 14 15 15 1 1 1 1 1 1 2 2 2 2 2 2 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 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 3 3 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 8 9 6 16 17 3 18 19 3 18 19 5 10 11 5 10 11 5 10 11 2 18 19 2 18 19 2 18 19 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 1 16 17 1 16 17 1 16 58.9033 -177.8032 -60.6932 -59.6776 178.9073 62.1488 70.4861 -168.6415 -52.3586 -55.6598 65.2126 -178.5044 -55.8271 -178.0909 64.8307 -173.9943 63.7418 -53.3366 63.0099 -59.254 -176.3324 59.7625 -61.4358 -177.3719 -179.0653 59.7364 -56.1997 -56.2562 -177.4545 66.6094 53.6351 -66.5028 176.1542 175.2406 55.1027 -62.2403 -66.4049 173.4571 56.1141 -53.3718 66.4928 -174.8172 66.8007 -173.3346 -54.6447 -175.8729 -56.0082 62.6817 56.4585 173.7886 -65.1111 -63.8525 53.4776 174.5779 178.6805 -63.9894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 102.0703 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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 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 H 1S|2S|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 1.13227 0.85948 0.93616 0.90319 1.09229 1.09794 1.26503 0.27561 0.27094 0.42156 1.15938 0.83101 0.84723 0.75078 1.15752 0.94178 0.96937 0.49557 0.16493 0.17490 1.17439 0.81403 0.74746 0.49388 0.91261 0.75820 0.90281 0.02582 0.02813 0.11443 1.17423 0.81422 0.72494 0.59702 0.87262 0.89750 0.91933 0.06180 0.17580 0.19718 1.17424 0.81424 0.72330 0.60793 0.88475 0.88304 0.91334 0.12952 0.11747 0.19153 1.17424 0.81426 0.72732 0.58784 0.89821 0.87081 0.91975 0.13091 0.06768 0.19205 1.17434 0.81417 0.74697 0.58566 0.75522 0.92981 0.93235 0.04846 0.14959 0.18528 1.17427 0.81418 0.73247 0.62006 0.84153 0.87862 0.93907 0.11212 0.15319 0.24007 0.52299 0.29439 0.51796 0.27275 0.51544 0.27438 0.51881 0.28067 0.52002 0.25585 0.51612 0.27048 0.51735 0.28040 0.52143 0.25630 0.52118 0.30076 0.51715 0.25497 0.51911 0.26664 0.51285 0.24601 0.50531 0.21753 2.8642 0.5378 1.4825 3.2696 -59.0805 -48.1876 -48.3069 -1.3542 -2.7633 -1.2236 -7.2221 3.6707 3.5514 -1.3542 -2.7633 -1.2236 50.8253 -6.6866 -1.2256 -2.1712 -3.4333 6.4929 -4.7921 -1.0547 -0.1805 0.4984 -1195.0621 -345.5451 -105.5414 -4.2071 -23.9016 -1.3826 7.6078 -2.7868 0.6027 -206.7027 -168.3938 -79.0944 -3.4737 -2.4627 1.5279 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:5,6,4,7,8,3,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s1s6;s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.911597 0.000000 1.483114 2.550263 0.000000 2.487012 3.918520 1.542810 0.000000 2.934776 5.095540 2.546940 1.548188 0.000000 2.490484 5.254978 2.943183 2.541230 1.547816 0.000000 1.472383 4.275428 2.448714 2.921857 2.531943 1.540730 0.000000 2.406299 1.473861 1.544866 2.586849 3.943804 4.347233 3.755317 0.000000 2.116030 2.798355 1.117846 2.184308 2.811333 3.323914 2.689525 2.190539 0.000000 3.440102 4.228766 2.178289 1.108013 2.197501 3.508500 3.918016 2.865216 2.506278 0.000000 2.763122 4.168800 2.168416 1.108438 2.186631 2.833933 3.346453 2.771797 3.092956 1.787300 0.000000 3.369542 5.302988 2.838422 2.182899 1.110074 2.181828 2.822885 4.297424 2.646593 2.497764 3.097760 0.000000 3.929736 6.031527 3.509247 2.195208 1.106001 2.195271 3.497779 4.765960 3.832335 2.559493 2.507336 1.780047 0.000000 2.767308 5.504937 3.364897 2.833946 2.185327 1.107299 2.169559 4.533114 4.022335 3.855705 2.677382 3.095775 2.506098 0.000000 3.439833 6.234831 3.938318 3.510638 2.201139 1.107712 2.178162 5.397850 4.126836 4.363926 3.858837 2.498636 2.567233 1.787437 0.000000 2.056373 4.773446 3.362367 3.908752 3.506151 2.204585 1.103218 4.461738 3.660775 4.951839 4.145499 3.851843 4.361966 2.492663 2.568964 0.000000 2.122203 4.447037 2.718836 3.331813 2.818696 2.187570 1.114383 4.087419 2.477687 4.138319 4.028758 2.654226 3.839362 3.094564 2.500030 1.803876 0.000000 2.623275 2.103968 2.157906 2.807802 4.193963 4.450484 4.013314 1.106837 3.088599 3.219577 2.537002 4.790442 4.882444 4.359640 5.550977 4.576913 4.601100 0.000000 3.376273 2.111659 2.173102 2.798473 4.260115 4.990782 4.596177 1.106873 2.555321 2.628970 3.050621 4.511748 4.955266 5.225057 6.017330 5.415625 4.815804 1.781085 0.000000 3.432324 1.026474 2.902716 4.303849 5.384656 5.654823 4.620132 2.105347 2.743573 4.466077 4.766118 5.382576 6.358659 6.074302 6.555787 5.187371 4.542763 2.985199 2.410555 0.000000 2.568992 1.026508 2.766336 4.211824 5.198141 5.050406 3.886407 2.081301 3.073874 4.745260 4.405003 5.454325 6.183044 5.253362 5.982115 4.170025 4.124068 2.450863 2.981330 1.691542 0.000000 3.9094614 1.3474433 1.0786361 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= 106 106 106 106 106 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 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= 2775 NPrTT= 13737 LenC2= 2720 LenP2D= 9973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -365.708526120610 -365.762280671366 -0.053754550756 -365.900269928429 -0.137989257063 -365.901234088621 -0.000964160192 -365.904140140684 -0.002906052062 -365.904191804642 -0.000051663959 -365.904200236947 -0.000008432305 -365.904024195441 0.000176041506 -365.904024437934 -0.000000242492 -365.904024459913 -0.000000021980 -365.904024490479 -0.000000030566 -365.904024491084 -0.000000000605 -365.904024491195 -0.000000000111 -365.904024491200 -0.000000000005 -365.904024491197 0.000000000002 -365.904024491 15 3.646328057256e+02 -1.681495871311e+03 5.367459004846e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17101739. IVT= 53572 IEndB= 53572 NGot= 402653184 MDV= 386516657 LenX= 386516657 LenY= 386504980 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12685082e+00 2.11572541e-01 5.83240959e-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 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018147610 -0.018208021 -0.017249680 -0.014497886 -0.007063390 0.002564208 0.002074438 0.029142075 -0.007801451 0.004411253 0.002098659 0.001484375 0.004154785 0.004626431 0.002900822 0.005234653 0.000796737 -0.001034648 0.015638012 -0.008327723 -0.000900388 -0.001248373 -0.005031915 -0.000557657 -0.000436107 0.000553462 0.012861350 -0.003658582 0.006147746 0.002927361 -0.003639535 -0.000068644 -0.006815500 0.001107750 0.000699178 0.008353458 0.005202104 0.004722635 -0.001125788 0.000414093 -0.002250221 -0.006866901 0.006915801 -0.003577009 0.002417179 -0.002660840 -0.005862919 -0.003314518 0.001885703 0.000350386 0.012421506 0.002825511 0.001565651 -0.006181149 0.000124355 0.006559031 0.002302280 -0.006216474 0.001541196 0.011406111 0.000516947 -0.008413347 -0.007790972 0.029142075 0.007684515 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -365.912213183810 -365.912223251798 -0.000010067988 -365.912222718600 0.000000533198 -365.912223478181 -0.000000759582 -365.912223483673 -0.000000005492 -365.912223484261 -0.000000000589 -365.912223484278 -0.000000000017 -365.912223484282 -0.000000000004 -365.912223484 8 3.640359703954e+02 -1.665409176578e+03 5.291882026110e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17100062. IVT= 53572 IEndB= 53572 NGot= 402653184 MDV= 386516657 LenX= 386516657 LenY= 386504980 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= 5671 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 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 -18.752508 -13.958781 -9.937708 -9.936620 -9.910922 -9.897345 -9.894589 -9.893213 -0.922949 -0.786781 -0.720912 -0.691456 -0.606611 -0.571464 -0.536261 -0.501205 -0.444318 -0.427724 -0.408685 -0.397383 -0.392887 -0.378184 -0.345472 -0.341749 -0.322749 -0.314289 -0.300506 -0.289989 -0.283830 -0.250442 -0.197048 -0.164549 0.059083 0.081969 0.098415 0.101361 0.105406 0.114654 0.125529 0.137639 0.144310 0.163919 0.166813 0.176547 0.181841 0.190512 0.196536 0.208039 0.211431 0.218690 0.229968 0.235218 0.247198 0.276720 0.291884 0.299065 0.318066 0.333212 0.339041 0.352092 0.366630 0.386393 0.398425 0.414636 0.426422 0.448251 0.461531 0.493537 0.507114 0.519609 0.537722 0.625887 0.677741 0.705281 0.726754 0.828032 0.869883 0.887103 0.900989 0.936802 0.963193 0.981546 0.998742 1.011281 1.032076 1.052505 1.085779 1.103097 1.130984 1.153702 1.162081 1.189770 1.205906 1.243573 1.351552 1.437239 1.488280 1.750120 22.444550 22.547408 22.589195 22.634761 22.659986 22.667592 31.487150 41.552265 29.118017 22.049791 15.959509 15.959344 15.958516 15.958480 15.957794 15.957303 2.414102 1.791377 1.462299 1.537490 1.561777 1.517597 1.517228 1.185925 1.184687 1.063828 1.321276 1.109538 1.282644 1.258654 1.266849 1.321461 1.495415 1.201289 1.210511 1.151505 1.409395 1.942638 2.197955 1.693790 1.799903 1.212114 1.201119 1.095406 1.292690 1.086346 1.301110 1.173407 1.379673 1.283945 1.401024 1.326603 1.372064 1.230833 1.394223 1.278230 1.413975 1.301150 1.389818 1.509232 1.518749 1.333936 1.578512 1.403464 1.349471 1.594731 1.860883 1.986907 1.459263 1.508578 1.857660 2.159844 2.277373 2.364987 2.297167 2.199430 2.029792 2.023532 2.102099 1.841848 1.867569 1.955632 2.340100 2.775744 2.918521 2.859044 2.889441 3.003071 3.210276 3.013744 3.050244 2.825233 2.855318 2.900311 2.623440 2.611635 2.704026 2.625084 2.729626 2.702129 2.800914 3.146302 2.771498 2.985252 3.028271 5.265189 57.414714 57.415155 57.401699 57.389022 57.381978 57.375629 80.073171 105.845763 3.640359703954D+02 PT454.800S 2017-06-21T18:46:53.000+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 O N C C C C C C H H H H H H H H H H H H H -0.254459 -0.492460 0.028235 -0.434637 -0.439355 -0.383065 -0.321868 -0.505582 0.182621 0.209295 0.210183 0.200529 0.224136 0.213408 0.202248 0.222270 0.178069 0.227883 0.214246 0.241144 0.277160 0.00000 -9.89734 -9.89459 -9.89321 -0.92295 -0.78678 -0.72091 -0.69146 -0.60661 -0.57146 -0.53626 -0.50120 -0.44432 -0.42772 -0.40868 -0.39738 -0.39289 -0.37818 -0.34547 -0.34175 -0.32275 -0.31429 -0.30051 -0.28999 -0.28383 -0.25044 -0.19705 -0.16455 0.05908 0.08197 0.09842 0.10136 0.10541 0.11465 0.12553 0.13764 0.14431 0.16392 0.16681 0.17655 0.18184 0.19051 0.19654 0.20804 0.21143 0.21869 0.22997 0.23522 0.24720 0.27672 0.29188 0.29907 0.31807 0.33321 0.33904 0.35209 0.36663 0.38639 0.39842 0.41464 0.42642 0.44825 0.46153 0.49354 0.50711 0.51961 0.53772 0.62589 0.67774 0.70528 0.72675 0.82803 0.86988 0.88710 0.90099 0.93680 0.96319 0.98155 0.99874 1.01128 1.03208 1.05250 1.08578 1.10310 1.13098 1.15370 1.16208 1.18977 1.20591 1.24357 1.35155 1.43724 1.48828 1.75012 22.44455 22.54741 22.58919 22.63476 22.65999 22.66759 31.48715 41.55226 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 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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 H 1S 2S 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 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 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 H 1S|2S|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 1.13240 0.85936 0.94390 0.92082 1.06509 1.07711 1.26298 0.28920 0.29152 0.43700 1.15933 0.83115 0.83817 0.74657 1.12182 0.94278 1.00614 0.47045 0.18222 0.23606 1.17450 0.81403 0.74666 0.52275 0.89672 0.73767 0.89392 0.01527 0.02977 0.12829 1.17428 0.81425 0.72429 0.61251 0.86222 0.88928 0.91426 0.06414 0.16097 0.19066 1.17430 0.81426 0.72249 0.62693 0.87349 0.87499 0.90441 0.12915 0.12306 0.17723 1.17429 0.81429 0.72609 0.60557 0.88953 0.86006 0.91264 0.12859 0.06997 0.19134 1.17443 0.81418 0.74591 0.60599 0.73589 0.91707 0.92440 0.05298 0.14954 0.18554 1.17433 0.81422 0.73053 0.63125 0.83149 0.86918 0.92992 0.10393 0.15267 0.22705 0.51460 0.31244 0.51257 0.28885 0.51083 0.28443 0.51301 0.29323 0.51520 0.26611 0.51186 0.27762 0.51205 0.29195 0.51726 0.26620 0.51360 0.31251 0.51275 0.26781 0.51429 0.28410 0.50479 0.24106 0.49884 0.21830 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 H H H H H H H H H H H H H -0.279388 -0.534698 0.040416 -0.406859 -0.420315 -0.372374 -0.305944 -0.464579 0.172968 0.198586 0.204738 0.193756 0.218690 0.210519 0.195997 0.216542 0.173886 0.219439 0.201614 0.254147 0.282859 0.00000 9.77888735e-01 2.58229732e-01 6.46659373e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4855 0.6564 1.6436 3.0513 -56.5106 -48.3048 -48.5660 -1.1745 -3.8020 -0.9653 -5.3835 2.8224 2.5611 -1.1745 -3.8020 -0.9653 39.3232 -6.5170 -1.1549 -2.8384 -4.8136 12.1356 -5.2732 -0.7940 -0.4504 0.5410 -1205.8595 -352.9428 -107.4705 0.2266 -45.3841 -1.9645 6.9537 -2.2361 -0.5163 -214.3902 -175.7042 -81.4519 -4.2243 -1.7541 0.3380 0 -365.9122235 5.297E-9 4.621E-5 -4.0024865,2.0983558,1.9041306,-0.8732485,-2.826721,-0.7176581 C01 [X(C6H13N1O1)] 0.9778887 0.2582297 0.6466594 @ 0.000050848 0.000069540 0.000092278 -0.000072878 -0.000066029 -0.000023835 -0.000025868 -0.000195747 -0.000102049 0.000009009 0.000069050 -0.000055626 -0.000015169 -0.000009954 0.000043156 0.000057414 0.000042194 -0.000036990 -0.000095456 -0.000028110 -0.000049920 0.000061250 0.000048586 -0.000034806 0.000006243 0.000034835 0.000068039 -0.000020809 0.000000655 0.000006582 -0.000009016 -0.000013790 -0.000018118 -0.000015217 0.000014749 0.000003396 -0.000005335 0.000024748 -0.000016236 0.000005910 0.000004804 0.000005757 0.000004780 0.000005170 0.000038321 0.000013763 -0.000000458 0.000013969 0.000027341 0.000030508 0.000064137 -0.000019713 -0.000024794 -0.000012321 -0.000014526 0.000005615 0.000018448 0.000007737 0.000026622 0.000004271 0.000049693 -0.000038195 -0.000008451 102.0703 AuxInfo=1/0/N:5,6,4,7,8,3,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s1s6;s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000097924 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 102.0703 0 1 AuxInfo=1/0/N:5,6,4,7,8,3,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s1s6;s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23075.inp" -scrdir="/scratch/" chk=000097924-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000097924 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 1 1 1 1 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 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 2 0 0 0 0 0 0 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 (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| 0.000193 0.000050 0.005897 0.001418 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.286510e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 406.2727834585 106 244 106 32 32 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 0 102.0703 AuxInfo=1/0/N:5,6,4,7,8,3,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s1s6;s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.911597 0.000000 1.483114 2.550262 0.000000 2.487013 3.918520 1.542810 0.000000 2.934776 5.095540 2.546940 1.548188 0.000000 2.490483 5.254978 2.943183 2.541231 1.547816 0.000000 1.472382 4.275428 2.448714 2.921857 2.531942 1.540729 0.000000 2.406299 1.473861 1.544865 2.586849 3.943804 4.347233 3.755317 0.000000 2.116030 2.798354 1.117846 2.184308 2.811333 3.323913 2.689524 2.190539 0.000000 3.440102 4.228767 2.178290 1.108013 2.197501 3.508499 3.918015 2.865216 2.506278 0.000000 2.763122 4.168800 2.168416 1.108437 2.186631 2.833932 3.346452 2.771797 3.092955 1.787299 0.000000 3.369542 5.302988 2.838423 2.182900 1.110075 2.181828 2.822885 4.297425 2.646593 2.497764 3.097760 0.000000 3.929735 6.031527 3.509247 2.195208 1.106001 2.195271 3.497779 4.765960 3.832335 2.559492 2.507336 1.780047 0.000000 2.767307 5.504937 3.364898 2.833947 2.185327 1.107299 2.169558 4.533114 4.022335 3.855704 2.677381 3.095775 2.506098 0.000000 3.439833 6.234831 3.938318 3.510638 2.201138 1.107713 2.178162 5.397851 4.126836 4.363926 3.858836 2.498636 2.567233 1.787437 0.000000 2.056373 4.773445 3.362367 3.908753 3.506151 2.204585 1.103219 4.461738 3.660774 4.951839 4.145499 3.851844 4.361966 2.492663 2.568965 0.000000 2.122203 4.447037 2.718837 3.331814 2.818696 2.187571 1.114383 4.087419 2.477687 4.138319 4.028758 2.654226 3.839363 3.094564 2.500031 1.803876 0.000000 2.623275 2.103968 2.157906 2.807802 4.193963 4.450483 4.013314 1.106837 3.088599 3.219577 2.537002 4.790443 4.882444 4.359640 5.550977 4.576913 4.601101 0.000000 3.376273 2.111659 2.173102 2.798473 4.260116 4.990782 4.596177 1.106873 2.555322 2.628971 3.050621 4.511749 4.955266 5.225057 6.017330 5.415625 4.815804 1.781085 0.000000 3.432324 1.026474 2.902715 4.303849 5.384656 5.654823 4.620132 2.105347 2.743572 4.466077 4.766118 5.382576 6.358659 6.074302 6.555787 5.187370 4.542762 2.985200 2.410555 0.000000 2.568993 1.026508 2.766336 4.211825 5.198141 5.050406 3.886407 2.081302 3.073874 4.745261 4.405003 5.454326 6.183045 5.253362 5.982116 4.170025 4.124068 2.450863 2.981330 1.691542 0.000000 C6H13NO 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 0 102.0703 AuxInfo=1/0/N:5,6,4,7,8,3,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s1s6;s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 3.9094614 1.3474434 1.0786362 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= 2775 NPrTT= 13737 LenC2= 2720 LenP2D= 9973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -365.731048812601 -365.778232684029 -0.047183871428 -365.906976763870 -0.128744079841 -365.908167931081 -0.001191167211 -365.912223529160 -0.004055598079 -365.912307136904 -0.000083607744 -365.912316251148 -0.000009114244 -365.912203663366 0.000112587781 -365.912203780979 -0.000000117613 -365.912203836930 -0.000000055951 -365.912203854291 -0.000000017361 -365.912203855328 -0.000000001038 -365.912203855443 -0.000000000115 -365.912203855452 -0.000000000009 -365.912203855452 0.000000000000 -365.912203855 15 3.640360501982e+02 -1.665409277482e+03 5.291882399702e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17100242. IVT= 53752 IEndB= 53752 NGot= 402653184 MDV= 386516477 LenX= 386516477 LenY= 386504800 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= 5671 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17100610. 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= 5671 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= 3.59D-15 1.52D-09 XBig12= 6.28D+01 1.83D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.59D-15 1.52D-09 XBig12= 4.32D+00 3.68D-01. 63 vectors produced by pass 2 Test12= 3.59D-15 1.52D-09 XBig12= 7.84D-03 8.41D-03. 63 vectors produced by pass 3 Test12= 3.59D-15 1.52D-09 XBig12= 1.07D-06 1.05D-04. 26 vectors produced by pass 4 Test12= 3.59D-15 1.52D-09 XBig12= 2.80D-11 7.70D-07. 3 vectors produced by pass 5 Test12= 3.59D-15 1.52D-09 XBig12= 1.58D-15 4.56D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 281 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.645 -1.590 72.940 -1.318 0.102 62.632 113.476 -1.870 112.719 -1.150 3.062 107.379 (Enter /mnt/data/applications/G09/g09/l716.exe) PT443.100S 2017-06-21T18:49:23.000+02:00 -18.75251 -13.95878 -9.93771 -9.93662 -9.91092 -9.89734 -9.89459 -9.89321 -0.92295 -0.78678 -0.72091 -0.69146 -0.60661 -0.57146 -0.53626 -0.50120 -0.44432 -0.42772 -0.40868 -0.39738 -0.39289 -0.37818 -0.34547 -0.34175 -0.32275 -0.31429 -0.30051 -0.28999 -0.28383 -0.25044 -0.19705 -0.16455 0.05908 0.08197 0.09842 0.10136 0.10541 0.11466 0.12553 0.13764 0.14431 0.16392 0.16681 0.17655 0.18184 0.19051 0.19654 0.20804 0.21143 0.21869 0.22997 0.23522 0.24720 0.27672 0.29189 0.29907 0.31807 0.33321 0.33904 0.35210 0.36663 0.38640 0.39842 0.41464 0.42643 0.44825 0.46154 0.49354 0.50711 0.51962 0.53772 0.62589 0.67774 0.70528 0.72676 0.82804 0.86989 0.88710 0.90099 0.93680 0.96319 0.98155 0.99874 1.01128 1.03208 1.05251 1.08578 1.10310 1.13098 1.15371 1.16208 1.18977 1.20591 1.24357 1.35155 1.43724 1.48828 1.75012 22.44455 22.54741 22.58920 22.63476 22.65999 22.66759 31.48715 41.55227 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 H H H H H H H H H H H H H -0.279399 -0.534696 0.040462 -0.406877 -0.420317 -0.372349 -0.305935 -0.464574 0.172957 0.198586 0.204736 0.193747 0.218688 0.210509 0.195993 0.216543 0.173878 0.219439 0.201609 0.254145 0.282856 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N C C C C C C -0.279399 0.002305 0.213419 -0.003554 -0.007882 0.034152 0.084486 -0.043526 0.00000 9.73013104e-01 2.38193048e-01 6.61557611e-01 8.26447583e+01 -1.58964088e+00 7.29400651e+01 -1.31768046e+00 1.02139302e-01 6.26320287e+01 -14.9759 -0.0011 -0.0008 -0.0005 13.7851 28.0966 92.8137 125.7377 194.1884 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 92.6911 125.6579 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