Gaussian 09 GINC-KIMIK2034 CBGUSER 000039145 EM64L-G09RevD.01 8-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 84.0749 0 1 AuxInfo=1/0/N:7,3,4,6,5,2,1/E:(2,3)/CRV:5.3,6.3/rA:21CC3CCC3CCHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s5;s6;s1;s2;s3;s3;s3;s4;s4;s4;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18542.inp" -scrdir="/scratch/" chk=000039145.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 000039145 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 12 12 12 12 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 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 2 3 4 8 5 9 10 11 12 13 14 15 6 16 7 17 18 19 20 21 1.5076 1.5284 1.5285 1.0976 1.3416 1.0879 1.096 1.0957 1.0954 1.0953 1.0958 1.096 1.5001 1.087 1.5206 1.0966 1.0958 1.0953 1.0947 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 5 1 1 1 10 10 11 1 1 1 13 13 14 2 2 6 5 5 5 7 7 17 6 6 6 19 19 20 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 4 8 4 8 8 5 9 9 10 11 12 11 12 12 13 14 15 14 15 15 6 16 16 7 17 18 17 18 18 19 20 21 20 21 21 110.1921 110.2052 109.9047 110.5993 107.9415 107.94 123.7283 117.166 119.1046 111.5864 110.972 110.6779 107.8874 107.8529 107.7078 110.6709 110.9679 111.5954 107.7084 107.8496 107.8922 123.7728 119.5705 116.6509 111.3551 110.3383 109.0602 109.352 110.0437 106.5767 111.1905 110.1476 111.3414 107.9594 108.1482 107.925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 8 8 2 2 2 4 4 4 8 8 8 2 2 2 3 3 3 8 8 8 1 1 9 9 2 2 2 16 16 16 5 5 5 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 9 5 9 5 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 6 16 6 16 7 17 18 7 17 18 19 20 21 19 20 21 19 20 21 118.816 -61.5843 -118.8534 60.7463 -0.0156 179.5841 61.2606 -59.0975 -178.6248 -60.8372 178.8047 59.2773 -178.7146 60.9273 -58.6 178.6273 59.1064 -61.2611 -59.2826 -178.8034 60.8291 58.5957 -60.9251 178.7073 179.8371 -1.0715 0.2447 179.3362 89.9998 -31.6271 -148.3698 -89.1161 149.257 32.5144 59.3566 178.9931 -61.3161 -178.4449 -58.8083 60.8824 -61.7003 57.9362 177.627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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= 2485 NPrTT= 12124 LenC2= 2417 LenP2D= 8716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.39D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00336 0.00385 0.00475 0.00637 0.01602 0.01661 0.02906 0.04103 0.04194 0.04847 0.05349 0.05523 0.05547 0.05571 0.05598 0.05602 0.05671 0.05748 0.08807 0.12916 0.14737 0.15617 0.15978 0.16000 0.16000 0.16000 0.16001 0.16011 0.16060 0.16110 0.16285 0.16603 0.17874 0.21440 0.21828 0.22344 0.28938 0.29588 0.29923 0.31807 0.33584 0.33964 0.34055 0.34120 0.34135 0.34157 0.34162 0.34177 0.34208 0.34216 0.34247 0.34458 0.34729 0.35053 0.35901 0.58220 RFO step: Lambda=-1.65078301D-08. 1 2 3 0.00178206 0.00000177 0.00000000 0.00000128 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2.87091 2.93370 2.93346 2.09622 2.56733 2.08579 2.09226 2.08774 2.09096 2.09080 2.08769 2.09219 2.86471 2.08447 2.93088 2.09219 2.09793 2.09048 2.08961 2.08792 1.93236 1.93264 1.88874 1.92879 1.89006 1.88976 2.19078 2.01587 2.07654 1.93077 1.93943 1.93564 1.88317 1.88095 1.89190 1.93543 1.93925 1.93095 1.89217 1.88115 1.88291 2.18893 2.07172 2.02248 1.96450 1.91356 1.91107 1.91579 1.89480 1.86115 1.93632 1.93929 1.93319 1.88243 1.88041 1.89009 2.07006 -1.07225 -2.06749 1.07339 0.00119 -3.14112 1.06021 -1.03118 -3.13684 -1.08767 3.10413 0.99847 3.12828 1.03689 -1.06877 3.13615 1.03041 -1.06066 -0.99933 -3.10507 1.08705 1.06809 -1.03765 -3.12872 -3.13485 -0.00573 0.00749 3.13661 2.10426 -0.03349 -2.06971 -1.02517 3.12027 1.08405 1.01394 3.10801 -1.07355 -3.13275 -1.03868 1.06294 -1.10457 0.98950 3.09113 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00009 0.00003 -0.00010 0.00001 0.00005 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00005 -0.00001 -0.00002 -0.00005 0.00007 -0.00001 0.00001 0.00001 -0.00004 0.00002 -0.00001 0.00001 0.00001 0.00015 0.00007 0.00015 0.00008 0.00015 0.00007 -0.00003 -0.00004 -0.00005 -0.00003 -0.00004 -0.00005 -0.00002 -0.00003 -0.00005 -0.00005 -0.00007 -0.00006 -0.00004 -0.00006 -0.00005 -0.00004 -0.00006 -0.00005 -0.00012 -0.00015 -0.00004 -0.00007 0.00262 0.00254 0.00257 0.00265 0.00257 0.00260 -0.00003 -0.00006 -0.00006 0.00000 -0.00003 -0.00003 0.00005 0.00002 0.00002 0.00002 0.00000 0.00009 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00006 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00002 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00004 0.00005 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00016 -0.00001 0.00007 0.00004 0.00005 0.00006 0.00000 -0.00001 -0.00001 -0.00004 0.00000 0.00061 0.00044 0.00058 0.00042 0.00058 0.00041 -0.00026 -0.00025 -0.00030 -0.00025 -0.00023 -0.00029 -0.00026 -0.00024 -0.00029 -0.00019 -0.00024 -0.00022 -0.00020 -0.00025 -0.00023 -0.00017 -0.00022 -0.00020 -0.00020 -0.00004 -0.00003 0.00013 0.00000 0.00002 0.00005 -0.00015 -0.00014 -0.00010 0.00028 0.00031 0.00030 0.00014 0.00016 0.00016 0.00026 0.00028 0.00028 0.00002 -0.00004 0.00008 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00015 0.00002 -0.00007 0.00002 0.00006 0.00003 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00006 0.00005 -0.00002 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00007 0.00006 0.00001 0.00002 0.00002 0.00005 -0.00007 0.00000 -0.00017 -0.00006 0.00014 0.00003 0.00007 0.00007 -0.00004 0.00001 -0.00002 -0.00003 0.00001 0.00076 0.00052 0.00074 0.00050 0.00072 0.00048 -0.00029 -0.00028 -0.00035 -0.00028 -0.00027 -0.00033 -0.00028 -0.00028 -0.00034 -0.00024 -0.00031 -0.00028 -0.00024 -0.00031 -0.00028 -0.00021 -0.00028 -0.00026 -0.00032 -0.00019 -0.00007 0.00005 0.00262 0.00256 0.00262 0.00250 0.00244 0.00249 0.00026 0.00025 0.00024 0.00014 0.00013 0.00012 0.00031 0.00030 0.00030 2.87094 2.93366 2.93354 2.09624 2.56733 2.08580 2.09228 2.08774 2.09096 2.09080 2.08768 2.09219 2.86456 2.08450 2.93080 2.09221 2.09798 2.09051 2.08960 2.08793 1.93237 1.93264 1.88873 1.92877 1.89009 1.88976 2.19079 2.01587 2.07653 1.93071 1.93947 1.93562 1.88317 1.88094 1.89194 1.93542 1.93924 1.93088 1.89223 1.88116 1.88293 2.18895 2.07177 2.02241 1.96451 1.91339 1.91101 1.91594 1.89483 1.86121 1.93639 1.93925 1.93320 1.88241 1.88038 1.89010 2.07082 -1.07174 -2.06675 1.07388 0.00191 -3.14064 1.05992 -1.03147 -3.13719 -1.08794 3.10386 0.99814 3.12799 1.03661 -1.06911 3.13591 1.03010 -1.06095 -0.99957 -3.10538 1.08676 1.06787 -1.03793 -3.12898 -3.13517 -0.00593 0.00741 3.13666 2.10688 -0.03093 -2.06709 -1.02267 3.12270 1.08654 1.01420 3.10826 -1.07331 -3.13261 -1.03855 1.06307 -1.10425 0.98980 3.09142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000008 0.006428 0.001782 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.285484e-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 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 2 3 4 8 5 9 10 11 12 13 14 15 6 16 7 17 18 19 20 21 1.5192 1.5524 1.5523 1.1093 1.3586 1.1038 1.1072 1.1048 1.1065 1.1064 1.1048 1.1071 1.5159 1.1031 1.551 1.1071 1.1102 1.1062 1.1058 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 5 1 1 1 10 10 11 1 1 1 13 13 14 2 2 6 5 5 5 7 7 17 6 6 6 19 19 20 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 4 8 4 8 8 5 9 9 10 11 12 11 12 12 13 14 15 14 15 15 6 16 16 7 17 18 17 18 18 19 20 21 20 21 21 110.716 110.7323 108.217 110.5115 108.2923 108.2755 125.5225 115.5008 118.9767 110.6247 111.121 110.9039 107.8975 107.7704 108.398 110.892 111.1106 110.6353 108.4134 107.7821 107.8828 125.4163 118.7006 115.8796 112.5578 109.639 109.4962 109.767 108.5642 106.6359 110.9428 111.1134 110.7637 107.8555 107.7397 108.2939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 8 8 2 2 2 4 4 4 8 8 8 2 2 2 3 3 3 8 8 8 1 1 9 9 2 2 2 16 16 16 5 5 5 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 9 5 9 5 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 6 16 6 16 7 17 18 7 17 18 19 20 21 19 20 21 19 20 118.6056 -61.4357 -118.4582 61.5005 0.0682 -179.9731 60.7454 -59.0824 -179.7278 -62.3187 177.8535 57.2081 179.2371 59.4093 -61.2361 179.6879 59.0379 -60.7715 -57.2575 -177.9074 62.2831 61.197 -59.453 -179.2625 -179.6135 -0.3284 0.4291 179.7142 120.5653 -1.9188 -118.5856 -58.7378 178.7781 62.1113 58.0948 178.0758 -61.5098 -179.4932 -59.5122 60.9022 -63.2869 56.6941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 84.0749 AuxInfo=1/0/N:7,3,4,6,5,2,1/E:(2,3)/CRV:5.3,6.3/rA:21CC3CCC3CCHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s5;s6;s1;s2;s3;s3;s3;s4;s4;s4;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.507604 0.000000 1.528364 2.489863 0.000000 1.528466 2.490145 2.513144 0.000000 2.513726 1.341587 3.546012 3.546541 0.000000 3.915298 2.507502 4.814371 4.813023 1.500077 0.000000 4.669988 3.329727 5.165861 5.812511 2.494759 1.520628 0.000000 1.097561 2.145742 2.138694 2.138763 2.627535 4.127146 4.892180 0.000000 2.225785 1.087918 2.843125 2.837176 2.098398 2.720845 3.415367 3.107147 0.000000 2.183950 2.768773 1.095996 2.786083 3.987378 5.054080 5.343378 3.067278 2.684324 0.000000 2.176044 2.742238 1.095694 3.473315 3.498019 4.666038 4.724765 2.490026 3.168107 1.771848 0.000000 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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 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 1.17429 0.81414 0.73014 0.54533 0.86980 0.85988 0.91003 0.06418 0.03035 0.14076 1.17445 0.81405 0.75754 0.45307 0.91111 0.76416 0.91842 0.01349 0.23384 0.13403 1.17424 0.81430 0.72825 0.67520 0.91692 0.88073 0.91947 0.22126 0.14775 0.22285 1.17425 0.81431 0.72816 0.67539 0.90035 0.90175 0.91476 0.18803 0.19174 0.21117 1.17444 0.81408 0.75599 0.47366 0.90838 0.76526 0.92211 0.02734 0.24310 0.13163 1.17423 0.81426 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2.121738 3.882525 3.884446 1.103055 2.230368 2.877749 2.413786 3.099662 4.550552 3.753699 4.643332 4.644394 3.756916 4.552629 0.000000 4.195320 2.676369 4.975298 4.965026 2.156850 1.107140 2.189215 4.649111 2.440862 4.949972 4.920661 6.040411 6.031758 4.902058 4.939858 3.123459 0.000000 4.586426 3.252519 5.710055 5.286841 2.157294 1.110175 2.175843 4.670252 3.526161 5.972787 5.667720 6.659822 6.298776 4.912066 5.555039 2.591436 1.778205 0.000000 5.145186 4.054047 5.837720 6.373161 2.808683 2.203572 1.106234 4.943906 4.580659 6.304880 5.326737 6.744742 7.214629 6.292267 6.821459 2.691327 3.113173 2.546868 0.000000 5.944268 4.568662 6.580282 7.031906 3.509354 2.205387 1.105775 6.041029 4.687685 6.769104 6.144738 7.611895 8.006845 6.949988 7.224842 3.888860 2.541386 2.506372 1.787912 0.000000 4.834187 3.634591 5.156731 6.140007 2.831768 2.200275 1.104877 4.962013 3.826333 5.375772 4.560206 6.171788 7.017281 6.313172 6.357182 3.236149 2.544567 3.101400 1.785870 1.791782 0.000000 5.7359222 1.0338455 0.9348866 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= 98 98 98 98 98 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 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= 2485 NPrTT= 12124 LenC2= 2410 LenP2D= 8625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.51D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -274.482053095361 -274.563991207768 -0.081938112408 -274.721100360267 -0.157109152498 -274.719775382986 0.001324977281 -274.722173022439 -0.002397639454 -274.722294305582 -0.000121283142 -274.722297087880 -0.000002782298 -274.722310538070 -0.000013450190 -274.722310602030 -0.000000063960 -274.722310603426 -0.000000001396 -274.722310610754 -0.000000007328 -274.722310611459 -0.000000000705 -274.722310611499 -0.000000000040 -274.722310611497 0.000000000002 -274.722310611 14 2.735287522380e+02 -1.235795895115e+03 3.878609850090e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12760912. IVT= 48580 IEndB= 48580 NGot= 939524096 MDV= 927706991 LenX= 927706991 LenY= 927696946 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.28716291e-02 -2.28847655e-03 2.58607617e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001898990 -0.001503364 -0.006445013 0.009972386 -0.000047659 0.007344101 0.002300641 -0.006679138 0.002074622 0.003952757 0.005875834 0.000884847 -0.007173778 0.005149418 0.000162992 0.002776132 0.005333659 0.000388215 -0.009155308 -0.005164844 -0.000599953 -0.003565495 0.001239671 0.006672401 0.001248121 -0.000019649 -0.010004534 0.000289790 -0.000473990 -0.006878328 -0.003834788 -0.004637571 0.001740327 0.007346703 -0.001544479 0.001998720 0.007414318 -0.000806301 0.002036508 -0.002005198 0.005806389 0.000733407 0.000161391 -0.000841000 -0.006889721 0.001675285 -0.000322007 0.009241560 0.001001796 0.002593859 -0.006167743 -0.005558350 0.004476481 0.003442018 -0.000439751 -0.003827779 0.005531979 -0.008155702 -0.000899038 -0.002398598 0.003648042 -0.003708491 -0.002867807 0.010004534 0.004604448 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -274.727298891168 -274.727347482647 -0.000048591480 -274.727478948360 -0.000131465713 -274.727478937123 0.000000011237 -274.727479098029 -0.000000160906 -274.727479141583 -0.000000043554 -274.727479149039 -0.000000007456 -274.727479149086 -0.000000000048 -274.727479149088 -0.000000000001 -274.727479149 9 2.730973850113e+02 -1.224066216999e+03 3.822524849861e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12758867. IVT= 48580 IEndB= 48580 NGot= 939524096 MDV= 927706991 LenX= 927706991 LenY= 927696946 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= 4851 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 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 -9.900087 -9.891746 -9.889725 -9.887838 -9.879857 -9.877482 -9.877370 -0.731106 -0.698404 -0.638202 -0.606184 -0.559431 -0.506816 -0.484415 -0.411250 -0.395081 -0.375352 -0.368539 -0.354503 -0.331367 -0.329533 -0.324566 -0.309783 -0.291713 -0.287632 -0.279217 -0.269797 -0.203421 -0.007059 0.090299 0.111222 0.114172 0.115672 0.121850 0.130717 0.144792 0.165078 0.171763 0.174371 0.182609 0.184392 0.190701 0.192757 0.195694 0.201757 0.210034 0.226882 0.245572 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2.082784 1.663572 2.273017 2.253277 2.366176 2.149275 1.635051 1.574564 1.688308 2.561614 2.642236 2.251886 2.984469 3.117270 2.939683 3.174625 3.107353 2.919549 2.744609 2.615259 2.519970 2.549359 2.583010 2.642663 2.623002 2.617873 2.589815 2.582125 2.539633 2.675117 2.817864 2.829176 57.404160 57.413091 57.400611 57.397075 57.381593 57.376916 57.396906 2.730973850113D+02 PT453S Mon May 8 08:16:28 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C H H H H H H H H H H H H H H -0.138894 -0.174161 -0.700991 -0.699902 -0.216003 -0.450643 -0.675051 0.210256 0.242821 0.206824 0.227170 0.213056 0.213613 0.228051 0.207001 0.234532 0.212981 0.204838 0.216899 0.213199 0.224403 0.00000 -9.87748 -9.87737 -0.73111 -0.69840 -0.63820 -0.60618 -0.55943 -0.50682 -0.48442 -0.41125 -0.39508 -0.37535 -0.36854 -0.35450 -0.33137 -0.32953 -0.32457 -0.30978 -0.29171 -0.28763 -0.27922 -0.26980 -0.20342 -0.00706 0.09030 0.11122 0.11417 0.11567 0.12185 0.13072 0.14479 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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 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 1.17434 0.81417 0.72832 0.56506 0.86078 0.84846 0.90351 0.06076 0.03594 0.14435 1.17449 0.81407 0.75738 0.46692 0.90661 0.75602 0.90870 0.01495 0.24540 0.13106 1.17429 0.81433 0.72687 0.68716 0.90780 0.87639 0.90990 0.21827 0.16060 0.21408 1.17429 0.81433 0.72679 0.68715 0.89299 0.88843 0.91268 0.19132 0.18143 0.22003 1.17448 0.81412 0.75632 0.48330 0.90407 0.75761 0.91121 0.02017 0.24770 0.12145 1.17429 0.81428 0.72683 0.63593 0.86694 0.88637 0.91030 0.09877 0.14334 0.18019 1.17428 0.81440 0.72697 0.67563 0.89263 0.88748 0.91432 0.18467 0.17920 0.22074 0.51668 0.28005 0.51542 0.25517 0.51034 0.28553 0.51106 0.26389 0.51100 0.27810 0.51110 0.27791 0.51101 0.26346 0.51035 0.28522 0.51559 0.26395 0.51395 0.27960 0.51101 0.28718 0.51110 0.27878 0.51126 0.27469 0.51040 0.26782 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C H H H H H H H H H H H H H H -0.135686 -0.175610 -0.689691 -0.689435 -0.190445 -0.437231 -0.670307 0.203274 0.229407 0.204135 0.225056 0.210903 0.210988 0.225524 0.204435 0.220460 0.206453 0.201814 0.210127 0.214052 0.221778 0.00000 -1.95491135e-02 -4.22229877e-03 2.14560115e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0497 -0.0107 0.0545 0.0746 -44.5355 -47.8637 -44.3387 -0.6920 0.1252 -0.0428 1.0438 -2.2844 1.2406 -0.6920 0.1252 -0.0428 -4.3372 4.9616 3.7656 -2.1267 3.2955 2.5883 -1.0977 2.1381 2.2472 -0.4637 -1423.2796 -273.5387 -107.9202 -25.0209 19.8918 -11.9726 1.5617 0.1587 -1.3034 -294.0007 -255.6093 -67.3286 -0.3837 3.6929 -4.0428 0 -274.7274791 8.932E-9 1.082E-5 0.7760336,-1.6983936,0.9223601,-0.5144822,0.0931014,-0.031847 C01 [X(C7H14)] -0.0195491 -0.0042223 0.021456 @ -0.000002922 -0.000019164 -0.000003642 -0.000003042 -0.000006018 -0.000002821 -0.000001474 -0.000002782 0.000010133 0.000020828 0.000033457 0.000007652 -0.000042514 0.000019588 -0.000031397 0.000017811 -0.000012414 0.000005122 0.000001322 0.000006222 0.000004527 -0.000003114 -0.000005241 0.000005104 -0.000000123 0.000003069 -0.000000435 -0.000001663 0.000004765 -0.000005730 0.000000201 -0.000000745 -0.000002745 -0.000000607 0.000004643 -0.000002090 -0.000001234 -0.000005397 0.000002432 -0.000003110 -0.000006921 -0.000000123 -0.000002130 -0.000004135 0.000004455 -0.000008103 -0.000009420 0.000004182 0.000021485 -0.000007007 -0.000005207 0.000003759 0.000009114 0.000011168 -0.000006420 -0.000006775 0.000005143 0.000004602 0.000006640 -0.000003657 0.000006449 -0.000001479 -0.000002071 84.0749 AuxInfo=1/0/N:7,3,4,6,5,2,1/E:(2,3)/CRV:5.3,6.3/rA:21CC3CCC3CCHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s5;s6;s1;s2;s3;s3;s3;s4;s4;s4;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000039145 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 84.0749 0 1 AuxInfo=1/0/N:7,3,4,6,5,2,1/E:(2,3)/CRV:5.3,6.3/rA:21CC3CCC3CCHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s5;s6;s1;s2;s3;s3;s3;s4;s4;s4;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19062.inp" -scrdir="/scratch/" chk=000039145-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000039145 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 12 12 12 12 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 0 0 0 0 0 0 0 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 (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| 0.000047 0.000014 0.005581 0.001614 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.091067e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 293.9888533755 98 224 98 28 28 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 84.0749 AuxInfo=1/0/N:7,3,4,6,5,2,1/E:(2,3)/CRV:5.3,6.3/rA:21CC3CCC3CCHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s5;s6;s1;s2;s3;s3;s3;s4;s4;s4;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.519223 0.000000 1.552446 2.527194 0.000000 1.552319 2.527338 2.551198 0.000000 2.559722 1.358570 3.610437 3.609573 0.000000 3.980365 2.555546 4.895529 4.899349 1.515941 0.000000 4.938990 3.645522 5.571042 6.112614 2.550962 1.550953 0.000000 1.109273 2.142940 2.172920 2.172588 2.655870 4.171572 4.981503 0.000000 2.229385 1.103754 2.861358 2.862095 2.125298 2.784913 3.926177 3.111797 0.000000 2.201551 2.793468 1.107176 2.823093 4.031521 5.114656 5.853832 3.100389 2.680464 0.000000 2.206055 2.786811 1.104784 3.520349 3.568095 4.751336 5.121195 2.520048 3.200640 1.788351 0.000000 2.204587 3.492674 1.106487 2.785742 4.537448 5.905416 6.575061 2.529597 3.880224 1.788280 1.793459 0.000000 2.204258 3.492589 2.785878 1.106401 4.536379 5.908283 7.041377 2.528744 3.880817 3.158004 3.799477 2.562137 0.000000 2.205793 2.786491 3.520286 1.104760 3.566138 4.757482 6.089490 2.519786 3.201016 3.843505 4.379165 3.799646 1.793544 0.000000 2.201547 2.794020 2.822912 1.107139 4.031181 5.118998 6.389833 3.100198 2.681762 2.643286 3.843678 3.157206 1.788314 1.788133 0.000000 2.784023 2.121739 3.882526 3.884447 1.103055 2.230368 2.877749 2.413787 3.099662 4.550552 3.753700 4.643332 4.644394 3.756916 4.552630 0.000000 4.195320 2.676368 4.975298 4.965026 2.156850 1.107140 2.189215 4.649111 2.440862 4.949973 4.920662 6.040411 6.031758 4.902058 4.939859 3.123459 0.000000 4.586425 3.252518 5.710055 5.286840 2.157294 1.110174 2.175843 4.670251 3.526160 5.972786 5.667720 6.659822 6.298776 4.912066 5.555039 2.591435 1.778205 0.000000 5.145187 4.054048 5.837721 6.373162 2.808684 2.203571 1.106234 4.943907 4.580659 6.304880 5.326737 6.744743 7.214629 6.292268 6.821460 2.691327 3.113173 2.546869 0.000000 5.944269 4.568662 6.580283 7.031907 3.509355 2.205387 1.105775 6.041030 4.687685 6.769104 6.144739 7.611895 8.006845 6.949988 7.224843 3.888861 2.541386 2.506372 1.787911 0.000000 4.834187 3.634591 5.156732 6.140007 2.831769 2.200274 1.104876 4.962014 3.826333 5.375772 4.560206 6.171788 7.017280 6.313172 6.357183 3.236148 2.544567 3.101399 1.785869 1.791782 0.000000 C7H14 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 84.0749 AuxInfo=1/0/N:7,3,4,6,5,2,1/E:(2,3)/CRV:5.3,6.3/rA:21CC3CCC3CCHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s5;s6;s1;s2;s3;s3;s3;s4;s4;s4;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 5.7359218 1.0338454 0.9348865 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= 2485 NPrTT= 12124 LenC2= 2410 LenP2D= 8625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.51D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -274.505244033935 -274.580817867336 -0.075573833401 -274.726057545071 -0.145239677735 -274.724359651494 0.001697893577 -274.727236167875 -0.002876516380 -274.727365321244 -0.000129153369 -274.727367769978 -0.000002448734 -274.727480762239 -0.000112992262 -274.727480881332 -0.000000119092 -274.727480891051 -0.000000009719 -274.727480902591 -0.000000011540 -274.727480904157 -0.000000001567 -274.727480904243 -0.000000000085 -274.727480904241 0.000000000001 -274.727480904 14 2.730973858377e+02 -1.224066174733e+03 3.822524546157e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12759035. IVT= 48748 IEndB= 48748 NGot= 939524096 MDV= 927706823 LenX= 927706823 LenY= 927696778 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= 4851 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12758002. 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= 4851 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= 2.97D-15 1.52D-09 XBig12= 1.17D+02 8.16D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.97D-15 1.52D-09 XBig12= 2.34D+01 1.68D+00. 63 vectors produced by pass 2 Test12= 2.97D-15 1.52D-09 XBig12= 4.86D-02 3.72D-02. 63 vectors produced by pass 3 Test12= 2.97D-15 1.52D-09 XBig12= 4.90D-06 2.68D-04. 20 vectors produced by pass 4 Test12= 2.97D-15 1.52D-09 XBig12= 1.72D-10 1.37D-06. 1 vectors produced by pass 5 Test12= 2.97D-15 1.52D-09 XBig12= 5.06D-15 8.11D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 273 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.135 2.173 65.621 4.574 0.176 66.156 150.363 7.416 96.006 16.359 1.682 114.892 (Enter /mnt/data/applications/G09/g09/l716.exe) PT393.400S Mon May 8 08:18:23 2017 -9.90009 -9.89175 -9.88973 -9.88784 -9.87986 -9.87748 -9.87737 -0.73111 -0.69840 -0.63820 -0.60618 -0.55943 -0.50682 -0.48442 -0.41125 -0.39508 -0.37535 -0.36854 -0.35450 -0.33137 -0.32953 -0.32457 -0.30978 -0.29171 -0.28763 -0.27922 -0.26980 -0.20342 -0.00706 0.09030 0.11122 0.11417 0.11567 0.12185 0.13072 0.14479 0.16508 0.17176 0.17437 0.18261 0.18439 0.19070 0.19276 0.19569 0.20176 0.21003 0.22688 0.24557 0.26345 0.26572 0.28219 0.29482 0.30873 0.31610 0.32311 0.32979 0.34001 0.34719 0.38578 0.39978 0.41998 0.43210 0.45044 0.45781 0.48182 0.51183 0.54421 0.55025 0.61136 0.65096 0.70885 0.82485 0.89762 0.93184 0.95637 0.96547 0.99411 1.03701 1.05358 1.07522 1.08504 1.08984 1.09827 1.12382 1.13837 1.16573 1.20066 1.24094 1.33720 1.37902 1.39113 22.41310 22.53964 22.58032 22.63069 22.65366 22.67313 22.74326 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 C C C C C C C H H H H H H H H H H H H H H -0.135696 -0.175650 -0.689661 -0.689415 -0.190436 -0.437238 -0.670306 0.203276 0.229426 0.204129 0.225050 0.210897 0.210987 0.225517 0.204432 0.220465 0.206450 0.201817 0.210125 0.214052 0.221779 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 0.067580 0.053776 -0.049585 -0.048479 0.030029 -0.028971 -0.024351 0.00000 -1.98018521e-02 3.81521219e-03 -2.13120905e-02 1.03134663e+02 2.17269261e+00 6.56214164e+01 4.57445788e+00 1.75999340e-01 6.61562622e+01 -13.2892 -0.0007 -0.0006 0.0003 6.9676 14.4492 47.2709 102.9695 115.6557 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 47.0598 102.9346 115.6490 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