Gaussian 09 GINC-KIMIK2124 CBGUSER 000008900 EM64L-G09RevD.01 17-Apr-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 84.0749 0 1 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/rA:23CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16404.inp" -scrdir="/scratch/" chk=000008900.chk nprocshared=8 mem=31GB #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 000008900 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 2 3 8 9 4 10 11 5 12 13 6 14 15 7 16 17 18 19 20 21 22 23 1.5304 1.5304 1.0966 1.0967 1.5301 1.0971 1.0972 1.5286 1.0967 1.0968 1.5208 1.0965 1.0965 1.5203 1.0962 1.0962 1.0943 1.0946 1.0945 1.0947 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 8 1 1 1 4 4 10 1 1 1 5 5 12 2 2 2 6 6 14 3 3 3 7 7 16 4 4 4 18 18 19 5 5 5 21 21 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 8 9 8 9 9 4 10 11 10 11 11 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 111.2222 109.5857 109.3842 109.7157 109.6555 107.189 113.3487 109.3285 109.1814 108.9496 109.0745 106.7459 111.3298 109.6443 109.5111 109.6559 109.4716 107.1333 113.5463 109.3188 109.308 108.861 108.7538 106.8343 111.494 109.8361 109.8881 109.2334 109.0648 107.2224 110.353 110.8617 110.8769 108.178 108.1801 108.2945 111.0092 110.9928 110.2575 108.3144 108.0727 108.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 8 8 8 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 10 11 4 10 11 4 10 11 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 179.0234 57.2716 -59.1712 -59.491 178.7572 62.3145 57.7484 -64.0034 179.5539 -178.447 60.0323 -57.2478 60.1432 -61.3775 -178.6576 -57.3309 -178.8516 63.8683 178.9342 -59.3004 57.3146 -59.1024 62.6629 179.278 57.069 178.8344 -64.5506 178.6442 -60.1293 57.5951 -59.8419 61.3846 179.109 57.4219 178.6484 -63.6272 179.9714 60.1393 -60.184 57.9515 -61.8807 177.7961 -58.1003 -177.9325 61.7443 -60.3438 60.1805 179.9228 178.0793 -61.3963 58.346 61.1844 -178.2913 -58.549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 13398 LenC2= 2646 LenP2D= 9372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 2.06D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00324 0.00364 0.00367 0.00387 0.00491 0.00497 0.03444 0.03455 0.03462 0.03539 0.03553 0.04409 0.04815 0.04818 0.04866 0.04884 0.05537 0.05542 0.05600 0.05625 0.08322 0.08437 0.08459 0.08465 0.08470 0.12266 0.12271 0.12292 0.12298 0.12300 0.15892 0.15999 0.16000 0.16000 0.16038 0.16248 0.21001 0.21902 0.21907 0.21982 0.23841 0.28985 0.29406 0.29609 0.29783 0.30284 0.32748 0.33407 0.33997 0.34016 0.34034 0.34039 0.34057 0.34074 0.34080 0.34096 0.34107 0.34196 0.34276 0.34289 0.34294 0.34331 0.34517 RFO step: Lambda=-1.73372177D-07. 1 2 3 0.00138490 0.00000155 0.00000000 0.00000091 0.00000011 0.00000011 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 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.92111 2.92133 2.09821 2.09823 2.92129 2.09825 2.09826 2.92161 2.09817 2.09814 2.91817 2.09636 2.09634 2.91824 2.09625 2.09625 2.08962 2.09105 2.09105 2.09105 2.09106 2.08960 1.97802 1.90689 1.90709 1.90672 1.90691 1.85412 1.97854 1.90773 1.90790 1.90600 1.90601 1.85350 1.97826 1.90773 1.90796 1.90586 1.90594 1.85399 1.97211 1.90481 1.90490 1.91210 1.91210 1.85408 1.97157 1.90481 1.90474 1.91216 1.91231 1.85457 1.94732 1.93636 1.93640 1.88166 1.88171 1.87763 1.93631 1.93626 1.94727 1.87781 1.88177 1.88167 3.14025 1.00968 -1.01223 -1.01241 3.14021 1.11830 1.00933 -1.12124 3.14003 -3.14004 1.01295 -1.00958 1.01252 -1.11768 -3.14021 -1.00902 -3.13921 1.12144 3.13893 -1.01235 1.00696 -1.01272 1.11918 3.13849 1.00717 3.13908 -1.12480 3.14112 -1.01045 1.00936 -1.01082 1.12079 3.14060 1.00954 3.14115 -1.12223 3.13961 1.04113 -1.04500 1.01180 -1.08669 3.11037 -1.01564 -3.11413 1.08293 -1.04361 1.04263 3.14103 3.11209 -1.08485 1.01354 1.08390 -3.11305 -1.01465 -0.00006 -0.00010 0.00002 0.00002 0.00005 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00010 -0.00003 -0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00005 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00004 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00015 -0.00030 0.00000 -0.00002 -0.00002 -0.00011 -0.00011 -0.00028 0.00000 -0.00001 -0.00012 -0.00014 -0.00014 -0.00027 -0.00005 -0.00004 -0.00010 -0.00009 -0.00008 -0.00010 -0.00009 -0.00012 0.00055 -0.00001 -0.00014 0.00003 0.00001 -0.00049 0.00013 0.00015 0.00009 -0.00015 -0.00009 -0.00015 0.00022 0.00019 0.00011 -0.00002 -0.00010 -0.00046 -0.00002 -0.00012 -0.00016 0.00016 0.00016 -0.00001 0.00011 -0.00008 -0.00005 0.00021 0.00013 -0.00035 0.00051 -0.00028 -0.00024 0.00004 0.00002 -0.00006 -0.00011 -0.00016 0.00024 -0.00017 0.00009 0.00012 0.00087 0.00087 0.00091 0.00127 0.00127 0.00131 0.00060 0.00059 0.00063 -0.00131 -0.00158 -0.00119 -0.00168 -0.00195 -0.00157 -0.00111 -0.00138 -0.00100 0.00118 0.00128 0.00111 0.00135 0.00145 0.00128 0.00103 0.00113 0.00096 0.00119 0.00146 0.00098 0.00157 0.00185 0.00136 0.00096 0.00124 0.00075 0.00004 -0.00017 0.00025 0.00010 -0.00011 0.00031 -0.00007 -0.00028 0.00014 0.00037 -0.00003 0.00017 0.00025 -0.00015 0.00005 0.00047 0.00008 0.00027 -0.00020 -0.00025 0.00012 0.00013 0.00024 0.00010 0.00010 0.00022 0.00009 0.00011 0.00006 0.00008 0.00009 0.00016 0.00008 0.00010 -0.00008 0.00009 0.00009 0.00008 0.00008 -0.00002 0.00021 0.00000 -0.00013 0.00008 -0.00007 -0.00012 -0.00010 0.00007 0.00005 -0.00001 0.00003 -0.00004 0.00011 0.00011 -0.00008 0.00009 -0.00003 -0.00021 -0.00027 -0.00001 0.00001 0.00019 0.00014 -0.00006 0.00013 0.00002 -0.00003 0.00008 0.00001 -0.00023 -0.00017 0.00018 0.00018 -0.00007 -0.00009 -0.00004 0.00010 0.00017 0.00016 -0.00012 -0.00019 -0.00014 -0.00003 0.00001 -0.00001 0.00022 0.00025 0.00023 0.00001 0.00004 0.00002 0.00013 -0.00013 0.00011 -0.00007 -0.00033 -0.00009 0.00007 -0.00020 0.00004 0.00098 0.00104 0.00097 0.00100 0.00105 0.00098 0.00096 0.00102 0.00095 -0.00035 -0.00014 -0.00042 -0.00007 0.00014 -0.00014 -0.00029 -0.00008 -0.00037 0.00048 0.00056 0.00038 0.00054 0.00062 0.00043 0.00042 0.00050 0.00031 0.00050 0.00052 0.00057 0.00032 0.00035 0.00039 0.00055 0.00058 0.00063 -0.00035 -0.00056 0.00012 0.00011 0.00021 0.00000 -0.00001 -0.00006 0.00009 0.00010 -0.00006 -0.00005 -0.00005 -0.00011 0.00004 0.00005 -0.00017 0.00000 0.00001 -0.00002 -0.00002 -0.00015 0.00076 -0.00001 -0.00027 0.00010 -0.00006 -0.00061 0.00003 0.00022 0.00014 -0.00016 -0.00006 -0.00019 0.00034 0.00030 0.00003 0.00007 -0.00013 -0.00068 -0.00029 -0.00013 -0.00015 0.00035 0.00030 -0.00008 0.00024 -0.00006 -0.00008 0.00029 0.00014 -0.00058 0.00035 -0.00010 -0.00006 -0.00003 -0.00007 -0.00010 -0.00001 0.00001 0.00040 -0.00029 -0.00011 -0.00002 0.00085 0.00088 0.00090 0.00149 0.00152 0.00154 0.00061 0.00063 0.00066 -0.00117 -0.00171 -0.00108 -0.00175 -0.00229 -0.00166 -0.00105 -0.00158 -0.00096 0.00216 0.00232 0.00208 0.00234 0.00250 0.00226 0.00199 0.00215 0.00191 0.00084 0.00133 0.00055 0.00150 0.00199 0.00122 0.00066 0.00115 0.00038 0.00052 0.00039 0.00063 0.00063 0.00050 0.00074 0.00035 0.00022 0.00046 0.00086 0.00049 0.00074 0.00057 0.00020 0.00044 0.00103 0.00066 0.00090 2.92076 2.92077 2.09833 2.09834 2.92150 2.09825 2.09826 2.92155 2.09826 2.09824 2.91811 2.09631 2.09628 2.91812 2.09628 2.09631 2.08945 2.09105 2.09105 2.09103 2.09105 2.08945 1.97878 1.90687 1.90683 1.90682 1.90684 1.85351 1.97858 1.90795 1.90804 1.90584 1.90595 1.85331 1.97860 1.90803 1.90798 1.90592 1.90581 1.85331 1.97181 1.90468 1.90475 1.91245 1.91240 1.85400 1.97181 1.90474 1.90466 1.91244 1.91245 1.85399 1.94767 1.93626 1.93634 1.88163 1.88164 1.87753 1.93630 1.93627 1.94766 1.87752 1.88167 1.88165 3.14110 1.01055 -1.01133 -1.01092 -3.14146 1.11984 1.00993 -1.12061 3.14069 -3.14122 1.01124 -1.01067 1.01077 -1.11996 3.14132 -1.01006 -3.14080 1.12049 3.14109 -1.01003 1.00903 -1.01038 1.12169 3.14075 1.00916 3.14123 -1.12289 -3.14122 -1.00912 1.00991 -1.00932 1.12278 -3.14137 1.01020 -3.14089 -1.12185 3.14014 1.04152 -1.04437 1.01243 -1.08618 3.11111 -1.01529 -3.11391 1.08338 -1.04274 1.04312 -3.14142 3.11267 -1.08465 1.01399 1.08493 -3.11239 -1.01375 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000022 0.004590 0.001385 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.942917e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 2 3 8 9 4 10 11 5 12 13 6 14 15 7 16 17 18 19 20 21 22 23 1.5458 1.5459 1.1103 1.1103 1.5459 1.1103 1.1104 1.5461 1.1103 1.1103 1.5442 1.1093 1.1093 1.5443 1.1093 1.1093 1.1058 1.1065 1.1065 1.1065 1.1065 1.1058 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 8 1 1 1 4 4 10 1 1 1 5 5 12 2 2 2 6 6 14 3 3 3 7 7 16 4 4 4 18 18 19 5 5 5 21 21 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 8 9 8 9 9 4 10 11 10 11 11 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 113.3324 109.2566 109.2684 109.247 109.2576 106.2333 113.3621 109.3048 109.3144 109.2057 109.2063 106.1975 113.3458 109.305 109.3178 109.1975 109.2021 106.2258 112.9933 109.1376 109.1425 109.5552 109.5553 106.2307 112.9627 109.1373 109.1334 109.5584 109.5674 106.2591 111.5732 110.9451 110.9476 107.8113 107.8139 107.5801 110.9421 110.9395 111.5701 107.5908 107.8176 107.812 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 8 8 8 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 10 11 4 10 11 4 10 11 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 179.9229 57.8501 -57.9965 -58.0067 -180.0795 64.0738 57.8302 -64.2426 179.9107 -179.9112 58.0376 -57.8449 58.013 -64.0381 180.0794 -57.8125 -179.8636 64.2539 179.8473 -58.0035 57.6945 -58.0247 64.1245 179.8224 57.7066 179.8558 -64.4462 -180.027 -57.8946 57.832 -57.9159 64.2164 -180.0569 57.8422 -180.0255 -64.2988 179.8867 59.6523 -59.874 57.9718 -62.2625 178.2111 -58.1922 -178.4265 62.0471 -59.7943 59.7383 -180.0325 178.3099 -62.1576 58.0717 62.103 -178.3644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|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|22 H 1S|2S|23 H 1S|2S 1.17427 0.81421 0.72609 0.59945 0.86906 0.88376 0.92081 0.04389 0.13905 0.20658 1.17428 0.81422 0.72662 0.59458 0.86805 0.88346 0.92007 0.03770 0.14077 0.19692 1.17427 0.81422 0.72678 0.59438 0.86878 0.88276 0.92055 0.03947 0.13676 0.20038 1.17426 0.81426 0.72630 0.58709 0.86373 0.88769 0.92285 0.04576 0.14251 0.20408 1.17426 0.81426 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AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/rA:23CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.545785 0.000000 1.545901 2.583053 0.000000 2.583475 1.545880 3.966939 0.000000 2.583474 3.966914 1.546051 5.166947 0.000000 3.962065 2.576700 5.159746 1.544230 6.508342 0.000000 3.961872 5.159461 2.576415 6.508098 1.544264 7.736142 0.000000 1.110325 2.180448 2.180426 2.812813 2.812617 4.250971 4.251584 0.000000 1.110334 2.180609 2.180571 2.811623 2.811220 4.251852 4.250460 1.776214 0.000000 2.181088 1.110344 2.811808 2.179887 4.254554 2.804202 5.276345 3.096406 2.537151 0.000000 2.181219 1.110354 2.813107 2.179901 4.256396 2.801715 5.278688 2.535969 3.096618 1.775829 0.000000 2.181164 2.813292 1.110305 4.256341 2.179900 5.278346 2.802793 2.535523 3.096477 3.136576 2.586576 0.000000 2.181317 2.811979 1.110289 4.254758 2.179948 5.277584 2.802280 3.096474 2.537337 2.583743 3.136239 1.776075 0.000000 2.810554 2.178263 4.252460 1.109348 5.283014 2.182221 6.685750 3.135911 2.581981 2.532488 3.093636 4.788179 4.444857 0.000000 2.808208 2.178316 4.251739 1.109334 5.281902 2.182213 6.685580 2.580735 3.130013 3.093654 2.534762 4.446713 4.786125 1.774603 0.000000 2.809592 4.252583 2.178363 5.283386 1.109286 6.686337 2.182247 2.582045 3.131945 4.786717 4.447032 2.533089 3.093610 5.460915 5.162772 0.000000 2.809041 4.251276 2.178314 5.281419 1.109289 6.685192 2.182365 3.133507 2.579920 4.444114 4.787193 3.093548 2.533654 5.161893 5.456834 1.774847 0.000000 4.782429 3.540567 6.100367 2.205248 7.363994 1.105782 8.667899 4.940804 4.940263 3.820227 3.819387 6.268966 6.267390 2.530281 2.531663 7.466013 7.464030 0.000000 4.284266 2.842031 5.316700 2.197893 6.724431 1.106537 7.853842 4.814903 4.475609 2.616432 3.161262 5.496663 5.200174 2.548792 3.108318 7.072460 6.844301 1.787660 0.000000 4.283886 2.843797 5.317968 2.197922 6.725029 1.106534 7.855577 4.471704 4.815306 3.167972 2.615721 5.202278 5.498635 3.108310 2.547414 6.844617 7.071912 1.787687 1.785633 0.000000 4.283695 5.316607 2.842654 6.723704 2.197884 7.854296 1.106534 4.815087 4.472715 5.199098 5.497998 3.164941 2.615368 6.843198 7.071265 3.108281 2.547889 8.823961 7.815523 8.019279 0.000000 4.283640 5.317059 2.842179 6.724734 2.197856 7.854649 1.106542 4.473367 4.814032 5.495941 5.201954 2.615380 3.163352 7.072419 6.845037 2.548073 3.108360 8.825066 8.016635 7.817641 1.785760 0.000000 4.782361 6.100176 3.540386 7.363911 2.205229 8.668006 1.105768 4.940958 4.939582 6.266690 6.268967 3.819444 3.819369 7.465364 7.464790 2.530906 2.531445 9.553944 8.824254 8.825437 1.787718 1.787661 0.000000 11.8132850 0.7101735 0.6903189 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= 101 101 101 101 101 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 13398 LenC2= 2642 LenP2D= 9328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 2.38D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -275.674406753760 -275.763138956887 -0.088732203127 -275.941267993303 -0.178129036416 -275.941485617497 -0.000217624195 -275.941714655252 -0.000229037754 -275.941717449500 -0.000002794249 -275.941900511562 -0.000183062062 -275.941900553979 -0.000000042416 -275.941900572543 -0.000000018564 -275.941900578821 -0.000000006278 -275.941900578860 -0.000000000039 -275.941900578867 -0.000000000007 -275.941900579 12 2.747267248101e+02 -1.255840762524e+03 3.967260959400e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14803291. IVT= 51236 IEndB= 51236 NGot= 4160749568 MDV= 4146898702 LenX= 4146898702 LenY= 4146887857 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.22869255e-03 -3.70537073e-02 1.50259629e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003331818 0.009333295 -0.000284041 -0.003461221 -0.004892704 0.000347046 -0.000525464 -0.011447011 -0.000475975 0.002074718 -0.000842159 0.000381323 0.000853640 0.005741434 0.000185804 -0.002958190 0.000600388 -0.000207812 0.006750707 -0.002021444 0.000122411 0.000175355 -0.005450857 0.005916415 0.000475707 -0.005446116 -0.005974075 0.000462576 0.005647854 -0.006040629 -0.000019594 0.005568245 0.006129624 0.000191176 0.005232326 0.006009878 0.000029566 0.005344642 -0.005865040 0.001191126 -0.005867718 -0.005929360 0.001136234 -0.006180233 0.005652584 -0.001207676 -0.005699118 0.005586819 -0.001696731 -0.005601699 -0.005562230 -0.007490364 -0.002422866 -0.000136162 -0.001249864 0.005362302 -0.005359450 -0.001281639 0.005029692 0.005645838 0.000708617 0.004918824 -0.005383200 0.001038794 0.004994910 0.005379509 0.008134344 -0.001901988 -0.000139276 0.011447011 0.004486164 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -275.945598481892 -275.945617923375 -0.000019441483 -275.945617826301 0.000000097073 -275.945618045250 -0.000000218948 -275.945618045765 -0.000000000515 -275.945618045835 -0.000000000070 -275.945618045837 -0.000000000002 -275.945618046 7 2.742832770996e+02 -1.246808339363e+03 3.924794909773e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14802271. IVT= 51236 IEndB= 51236 NGot= 4160749568 MDV= 4146898702 LenX= 4146898702 LenY= 4146887857 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= 5253 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 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 -9.884072 -9.884067 -9.881336 -9.881291 -9.881221 -9.876096 -9.876093 -0.721562 -0.694444 -0.651232 -0.596534 -0.539903 -0.506523 -0.505798 -0.419901 -0.395770 -0.376003 -0.369177 -0.360125 -0.346051 -0.320926 -0.318504 -0.306554 -0.288885 -0.285184 -0.273002 -0.271450 -0.267352 -0.256949 0.088928 0.090755 0.099709 0.115126 0.116890 0.147211 0.148353 0.152939 0.159538 0.162892 0.177379 0.180860 0.184223 0.185501 0.196619 0.200228 0.204199 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2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|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|22 H 1S|2S|23 H 1S|2S 1.17431 0.81423 0.72448 0.61579 0.85966 0.87730 0.91376 0.04462 0.14345 0.19258 1.17432 0.81424 0.72520 0.61025 0.85851 0.87664 0.91364 0.03972 0.13983 0.19648 1.17432 0.81424 0.72519 0.61030 0.85845 0.87661 0.91366 0.03977 0.13982 0.19653 1.17431 0.81428 0.72474 0.60602 0.85290 0.87934 0.91620 0.04737 0.14212 0.19754 1.17431 0.81428 0.72475 0.60604 0.85287 0.87931 0.91623 0.04746 0.14202 0.19759 1.17427 0.81436 0.72503 0.68393 0.88383 0.89881 0.91562 0.16810 0.19804 0.23336 1.17427 0.81436 0.72503 0.68393 0.88391 0.89872 0.91561 0.16824 0.19790 0.23332 0.51343 0.30129 0.51342 0.30141 0.51342 0.30061 0.51341 0.30068 0.51344 0.30058 0.51343 0.30064 0.51414 0.29163 0.51414 0.29167 0.51416 0.29161 0.51415 0.29162 0.51139 0.27400 0.51095 0.27959 0.51095 0.27957 0.51095 0.27959 0.51094 0.27959 0.51140 0.27399 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C C H H H H H H H H H H H H H H H H -0.360189 -0.348822 -0.348890 -0.354838 -0.354861 -0.695330 -0.695287 0.185281 0.185173 0.185965 0.185912 0.185990 0.185923 0.194230 0.194196 0.194237 0.194224 0.214604 0.209464 0.209484 0.209466 0.209461 0.214608 0.00000 6.61703847e-05 -2.41859630e-02 -1.23887629e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 -0.0615 -0.0003 0.0615 -48.9446 -47.9162 -46.5141 -0.0007 0.0035 -0.0124 -1.1530 -0.1246 1.2775 -0.0007 0.0035 -0.0124 0.1110 -1.9881 0.3118 0.0310 -4.2919 0.0675 0.0410 0.1234 0.0790 0.0025 -2154.1220 -168.3916 -95.0374 -0.6622 0.8954 -0.6511 -0.5065 0.7646 -0.1518 -382.5031 -366.8941 -37.4665 -0.1135 0.2877 -0.2192 0 -275.945618 8.89E-9 5.727E-5 -0.8572034,-0.0926208,0.9498243,-0.0005037,0.0026323,-0.0091933 C01 [X(C7H16)] 0.0000662 -0.024186 -0.0001239 @ 0.000041010 0.000274101 0.000017094 0.000098019 -0.000074220 -0.000002483 -0.000100180 -0.000245501 0.000020011 -0.000103509 -0.000036996 -0.000007060 0.000046043 0.000136939 0.000011170 -0.000013905 -0.000037452 -0.000007832 0.000014449 -0.000089368 0.000003285 -0.000005615 -0.000046995 -0.000006231 -0.000010256 -0.000028444 -0.000004687 -0.000024773 0.000008407 0.000008965 -0.000005036 0.000005940 -0.000010168 0.000010947 0.000056009 -0.000023464 0.000008332 0.000029287 -0.000000558 0.000030918 -0.000006400 0.000023724 0.000017890 0.000007506 -0.000010502 -0.000021619 -0.000032086 -0.000018624 -0.000008419 -0.000035130 0.000017495 0.000024901 0.000044984 0.000005790 -0.000002841 -0.000001930 -0.000000745 -0.000003772 0.000007093 -0.000006607 0.000007627 0.000006682 0.000014555 0.000008345 0.000008971 -0.000016450 -0.000008556 0.000048603 -0.000006678 84.0749 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/rA:23CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000008900 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 84.0749 0 1 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/rA:23CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16981.inp" -scrdir="/scratch/" chk=000008900-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 000008900 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000274 0.000057 0.006141 0.002337 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.501995e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 304.0999533564 102 232 102 29 29 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/rA:23CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.545784 0.000000 1.545902 2.583053 0.000000 2.583474 1.545880 3.966939 0.000000 2.583474 3.966914 1.546051 5.166946 0.000000 3.962065 2.576700 5.159746 1.544231 6.508343 0.000000 3.961872 5.159461 2.576415 6.508097 1.544264 7.736142 0.000000 1.110324 2.180447 2.180426 2.812813 2.812617 4.250971 4.251584 0.000000 1.110334 2.180608 2.180572 2.811622 2.811220 4.251853 4.250460 1.776214 0.000000 2.181089 1.110344 2.811808 2.179887 4.254554 2.804202 5.276345 3.096406 2.537152 0.000000 2.181219 1.110354 2.813108 2.179901 4.256395 2.801715 5.278688 2.535969 3.096618 1.775829 0.000000 2.181164 2.813292 1.110305 4.256340 2.179900 5.278346 2.802793 2.535522 3.096477 3.136575 2.586576 0.000000 2.181317 2.811979 1.110289 4.254758 2.179948 5.277584 2.802281 3.096474 2.537337 2.583742 3.136239 1.776075 0.000000 2.810555 2.178262 4.252461 1.109347 5.283014 2.182221 6.685750 3.135911 2.581981 2.532489 3.093635 4.788179 4.444856 0.000000 2.808208 2.178315 4.251738 1.109334 5.281902 2.182214 6.685580 2.580734 3.130013 3.093654 2.534761 4.446713 4.786124 1.774603 0.000000 2.809592 4.252583 2.178363 5.283386 1.109286 6.686337 2.182247 2.582045 3.131945 4.786717 4.447032 2.533088 3.093609 5.460915 5.162771 0.000000 2.809041 4.251275 2.178314 5.281419 1.109288 6.685193 2.182365 3.133507 2.579921 4.444114 4.787193 3.093547 2.533653 5.161894 5.456834 1.774846 0.000000 4.782429 3.540567 6.100368 2.205249 7.363994 1.105782 8.667899 4.940804 4.940263 3.820228 3.819388 6.268966 6.267390 2.530281 2.531664 7.466013 7.464030 0.000000 4.284265 2.842031 5.316700 2.197893 6.724430 1.106537 7.853842 4.814903 4.475609 2.616432 3.161262 5.496663 5.200173 2.548792 3.108318 7.072459 6.844300 1.787660 0.000000 4.283885 2.843797 5.317968 2.197922 6.725029 1.106533 7.855576 4.471703 4.815306 3.167971 2.615720 5.202278 5.498635 3.108309 2.547414 6.844617 7.071912 1.787687 1.785634 0.000000 4.283695 5.316607 2.842654 6.723703 2.197884 7.854297 1.106535 4.815087 4.472715 5.199098 5.497998 3.164941 2.615368 6.843198 7.071264 3.108282 2.547889 8.823961 7.815522 8.019279 0.000000 4.283640 5.317059 2.842179 6.724734 2.197856 7.854650 1.106542 4.473368 4.814033 5.495941 5.201955 2.615380 3.163353 7.072420 6.845037 2.548073 3.108359 8.825066 8.016635 7.817641 1.785761 0.000000 4.782360 6.100176 3.540386 7.363911 2.205229 8.668006 1.105768 4.940957 4.939582 6.266689 6.268966 3.819444 3.819369 7.465364 7.464789 2.530905 2.531444 9.553944 8.824253 8.825436 1.787719 1.787661 0.000000 C7H16 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/rA:23CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 11.8132839 0.7101735 0.6903189 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= 13398 LenC2= 2642 LenP2D= 9328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 2.38D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -275.697579834601 -275.778382463309 -0.080802628708 -275.944989411215 -0.166606947906 -275.945208814794 -0.000219403579 -275.945424920780 -0.000216105986 -275.945427778241 -0.000002857461 -275.945618606587 -0.000190828347 -275.945618640573 -0.000000033986 -275.945618649186 -0.000000008613 -275.945618654648 -0.000000005462 -275.945618654679 -0.000000000031 -275.945618654690 -0.000000000010 -275.945618655 12 2.742832760894e+02 -1.246808330976e+03 3.924794828757e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14802447. IVT= 51412 IEndB= 51412 NGot= 4160749568 MDV= 4146898526 LenX= 4146898526 LenY= 4146887681 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749232 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14801958. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 2.94D-15 1.39D-09 XBig12= 6.16D+01 3.09D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.94D-15 1.39D-09 XBig12= 1.48D+00 3.76D-01. 69 vectors produced by pass 2 Test12= 2.94D-15 1.39D-09 XBig12= 3.24D-03 9.82D-03. 67 vectors produced by pass 3 Test12= 2.94D-15 1.39D-09 XBig12= 5.79D-07 1.22D-04. 21 vectors produced by pass 4 Test12= 2.94D-15 1.39D-09 XBig12= 7.29D-12 4.68D-07. 2 vectors produced by pass 5 Test12= 2.94D-15 1.39D-09 XBig12= 7.48D-16 5.95D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 297 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.248 0.000 69.273 0.002 0.000 66.289 114.166 0.000 111.021 0.001 0.001 113.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT311.100S 2017-04-17T05:39:35.000+02:00 -9.88407 -9.88407 -9.88134 -9.88129 -9.88122 -9.87610 -9.87609 -0.72156 -0.69444 -0.65123 -0.59653 -0.53990 -0.50652 -0.50580 -0.41990 -0.39577 -0.37600 -0.36918 -0.36013 -0.34605 -0.32093 -0.31850 -0.30655 -0.28888 -0.28518 -0.27300 -0.27145 -0.26735 -0.25695 0.08893 0.09076 0.09971 0.11513 0.11689 0.14721 0.14835 0.15294 0.15954 0.16289 0.17738 0.18086 0.18422 0.18550 0.19662 0.20023 0.20420 0.21776 0.22161 0.25001 0.25170 0.25628 0.25981 0.27694 0.28703 0.29820 0.31216 0.31286 0.32096 0.32390 0.36293 0.36623 0.37544 0.38614 0.42790 0.43737 0.45224 0.49421 0.49699 0.51683 0.52030 0.56805 0.67300 0.78357 0.84905 0.88615 0.94391 0.96027 0.98953 0.99079 1.00950 1.01175 1.05965 1.08709 1.08722 1.09698 1.09776 1.15791 1.15890 1.16396 1.17768 1.18839 1.20263 1.25834 1.36450 1.50160 22.48772 22.56666 22.60647 22.63791 22.66192 22.67852 22.69017 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C C H H H H H H H H H H H H H H H H -0.360189 -0.348823 -0.348891 -0.354840 -0.354861 -0.695329 -0.695286 0.185280 0.185174 0.185965 0.185913 0.185991 0.185923 0.194231 0.194196 0.194237 0.194225 0.214603 0.209464 0.209484 0.209465 0.209461 0.214607 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 C C C C C C C 0.010265 0.023055 0.023023 0.033587 0.033600 -0.061778 -0.061752 0.00000 -5.06233167e-05 2.41862324e-02 9.36830753e-05 9.52481777e+01 1.88469058e-04 6.92729814e+01 2.27690599e-03 1.35939215e-04 6.62893318e+01 -6.9395 -0.0003 0.0000 0.0008 16.4439 51.0055 64.8868 78.6794 94.4035 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.7914 78.6545 94.4035 134.9967 137.3033 223.8037 226.6879 235.0173 294.4434 403.0817 468.6111 723.4557 730.3340 764.7968 835.7909 871.7694 906.0430 923.4916 993.1467 1005.9872 1045.9416 1063.7950 1077.6052 1086.8661 1136.9154 1180.2489 1212.1135 1235.0190 1257.4242 1282.7264 1286.5319 1291.6055 1296.3292 1330.1186 1352.8126 1354.0076 1388.0483 1388.4301 1463.8163 1464.3648 1469.5815 1474.6857 1475.9985 1476.0865 1480.7198 1486.8275 1490.6315 2951.8023 2952.9138 2958.7947 2967.2445 2970.6658 2971.4335 2971.8961 2986.0069 2995.1908 3009.2214 3025.2471 3039.5947 3068.1899 3068.9196 3069.9462 3070.1464 2.7745 1.5020 2.9848 2.2754 1.6707 1.1085 1.1530 2.6695 3.6393 2.6217 2.9036 1.0610 1.0838 1.1311 1.1729 2.0688 1.6197 1.1717 4.4899 1.0993 3.2063 1.9757 2.5177 1.9248 2.6630 1.8968 1.4775 1.3057 1.2718 1.0403 1.3207 1.1455 1.0819 1.4207 1.5794 1.6884 1.2132 1.2206 1.0675 1.0729 1.0661 1.0630 1.0423 1.0426 1.0676 1.0815 1.0939 1.0587 1.0587 1.0589 1.0588 1.0575 1.0367 1.0377 1.0967 1.0993 1.1022 1.1040 1.1044 1.1007 1.1007 1.0993 1.0992 0.0069 0.0055 0.0157 0.0244 0.0186 0.0327 0.0349 0.0869 0.1859 0.2510 0.3757 0.3272 0.3406 0.3898 0.4827 0.9264 0.7834 0.5888 2.6092 0.6555 2.0667 1.3173 1.7225 1.3396 2.0280 1.5568 1.2790 1.1734 1.1847 1.0085 1.2879 1.1259 1.0712 1.4810 1.7030 1.8238 1.3772 1.3864 1.3477 1.3556 1.3566 1.3621 1.3379 1.3384 1.3791 1.4086 1.4321 5.4349 5.4393 5.4618 5.4924 5.4982 5.3928 5.4001 5.7614 5.8107 5.8805 5.9533 6.0118 6.1049 6.1079 6.1043 6.1045 0.0071 0.0000 0.0452 0.0000 0.0022 0.0000 0.0011 0.0000 0.0117 0.2291 0.1046 14.6573 0.0004 4.2060 0.0000 5.5886 4.0427 2.2170 0.0231 0.0000 0.1029 12.2648 0.6553 6.6319 2.7466 0.4329 0.0000 1.8462 0.0155 0.0000 0.0858 0.0000 0.8983 0.3616 0.5093 1.0737 9.6205 13.0548 0.0019 0.1124 0.0759 3.3956 0.3742 24.2507 0.2500 2.9388 29.8793 0.0431 0.0873 8.4151 3.1648 206.4940 57.2828 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