Gaussian 09 GINC-KIMIK2101 CBGUSER 000010982 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 110.09230000000001 0 1 AuxInfo=1/0/N:7,8,9,3,2,5,4,6,1/E:(1,2)/rA:28NCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s5;s4;s4;s6;s2;s2;s3;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28088.inp" -scrdir="/scratch/" chk=000010982.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000010982 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 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 1 1 1 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 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 R23 R24 R25 R26 R27 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 6 27 28 3 4 10 11 5 12 13 7 8 14 6 15 16 9 17 18 19 20 21 22 23 24 25 26 1.4628 1.0183 1.0192 1.5328 1.54 1.0972 1.0976 1.5342 1.095 1.0932 1.5293 1.5308 1.0972 1.5384 1.0982 1.0977 1.5284 1.0963 1.0944 1.0949 1.0957 1.0951 1.0943 1.0958 1.0957 1.0953 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 6 27 3 3 3 4 4 10 2 2 2 5 5 12 2 2 2 7 7 8 3 3 3 6 6 15 1 1 1 5 5 9 4 4 4 18 18 19 4 4 4 21 21 22 6 6 6 24 24 25 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 8 8 8 8 8 8 9 9 9 9 9 9 27 28 28 4 10 11 10 11 11 5 12 13 12 13 13 7 8 14 8 14 14 6 15 16 15 16 16 5 9 17 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 110.2754 109.9418 106.417 113.4938 109.5986 109.042 109.5088 108.4856 106.4653 111.0971 110.6063 109.4414 108.7698 109.1132 107.7373 112.5045 109.7991 107.7972 109.675 108.5202 108.4386 113.5275 109.1356 108.8487 109.7447 108.8482 106.4924 111.448 108.7427 108.4036 110.3958 109.3246 108.4547 112.4867 110.8772 110.1015 108.4725 107.099 107.6121 111.0594 112.439 110.1037 108.372 107.4801 107.1855 110.9653 110.6318 111.6351 107.5863 107.9805 107.8834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 27 27 27 28 28 28 4 4 4 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 2 2 2 8 8 8 14 14 14 2 2 2 7 7 7 14 14 14 3 3 3 15 15 15 16 16 16 1 1 1 5 5 5 17 17 17 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 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 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 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 9 17 5 9 17 5 12 13 5 12 13 5 12 13 7 8 14 7 8 14 7 8 14 6 15 16 6 15 16 6 15 16 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 9 17 1 9 17 1 9 17 24 25 26 24 25 26 24 25 26 64.7099 -173.3722 -55.6493 -52.3259 69.592 -172.6851 -177.053 62.0482 -56.4984 60.1746 -60.7241 -179.2707 -56.0041 -176.9028 64.5506 57.2955 -65.1493 176.9059 -179.8826 57.6726 -60.2722 -64.0655 173.4898 55.5449 -179.0207 58.2222 -57.6248 -57.047 -179.8041 64.349 60.2309 -62.5262 -178.3731 -69.7863 51.8751 170.8499 52.7284 174.3898 -66.6354 171.0241 -67.3144 51.6604 -52.8929 68.7367 -171.8198 -177.0006 -55.371 64.0725 64.653 -173.7174 -54.2739 -60.0475 178.996 59.7685 62.3733 -58.5832 -177.8106 178.5563 57.5998 -61.6277 58.5705 177.9112 -61.9345 -178.8738 -59.5331 60.6212 -59.12 60.2207 -179.625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 168 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 28 28 28 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= 4278 NPrTT= 20749 LenC2= 4092 LenP2D= 14097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.94D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00255 0.00283 0.00343 0.00356 0.00385 0.00427 0.00526 0.02329 0.03327 0.03400 0.03540 0.03717 0.04017 0.04713 0.04739 0.04799 0.04813 0.04830 0.05117 0.05469 0.05480 0.05535 0.05537 0.05583 0.05660 0.06037 0.08284 0.08538 0.08990 0.12140 0.12389 0.12613 0.15782 0.15937 0.15966 0.16000 0.16000 0.16006 0.16008 0.16018 0.16080 0.16131 0.16394 0.16754 0.17319 0.17631 0.18742 0.21906 0.22161 0.23579 0.28634 0.29099 0.29130 0.29376 0.29514 0.30515 0.31234 0.33577 0.33923 0.33952 0.34016 0.34031 0.34095 0.34128 0.34157 0.34165 0.34200 0.34217 0.34244 0.34262 0.34342 0.34462 0.34541 0.34970 0.37844 0.44252 0.44634 RFO step: Lambda=-3.21307563D-08. 1 2 3 0.00154101 0.00000122 0.00000000 0.00000094 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.80480 1.93866 1.94185 2.92377 2.94095 2.09866 2.09865 2.92059 2.09633 2.09569 2.92642 2.92594 2.10024 2.94776 2.10064 2.09902 2.91492 2.09763 2.09028 2.09105 2.09050 2.09090 2.09013 2.09035 2.08486 2.08834 2.09445 1.99086 1.97125 1.94374 2.02665 1.89383 1.89405 1.89439 1.89391 1.85353 1.96143 1.91745 1.91166 1.90096 1.90660 1.86309 1.96117 1.96112 1.85476 1.93536 1.87191 1.87318 1.99111 1.91275 1.90112 1.89708 1.89853 1.85862 2.00245 1.89377 1.85807 1.93590 1.87922 1.88999 1.94361 1.94220 1.93503 1.88297 1.87462 1.88261 1.94153 1.94296 1.93505 1.88288 1.88319 1.87551 1.92370 1.94055 1.93019 1.90200 1.88632 1.87962 1.07818 -3.02928 -0.99850 -1.16444 1.01129 3.04207 -3.11238 1.05135 -0.98981 1.03243 -1.08702 -3.12818 -0.97447 -3.09392 1.14810 1.11999 -1.07718 -3.12094 -3.02512 1.06090 -0.98286 -1.01799 3.06803 1.02427 -3.09763 1.05410 -0.97294 -0.96878 -3.10024 1.15590 1.06011 -1.07135 -3.09839 -1.16294 0.93868 3.03404 1.04814 -3.13344 -1.03808 3.08826 -1.09332 1.00204 -0.92071 1.17989 -3.01638 -3.13182 -1.03121 1.05570 1.11203 -3.07055 -0.98364 -1.04837 3.08145 1.01642 1.09167 -1.06169 -3.12672 3.10870 0.95534 -1.10969 0.96731 3.07842 -1.11747 -3.10127 -0.99015 1.09714 -1.04277 1.06834 -3.12755 0.00004 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 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 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00012 0.00011 0.00011 0.00003 -0.00001 -0.00002 0.00000 0.00006 0.00000 -0.00001 -0.00004 0.00004 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00034 -0.00028 -0.00038 -0.00016 0.00002 0.00006 -0.00006 0.00008 0.00008 -0.00005 -0.00003 -0.00002 -0.00004 0.00009 0.00005 0.00006 -0.00014 0.00008 -0.00007 0.00003 0.00006 0.00001 -0.00001 -0.00003 0.00004 -0.00005 0.00005 0.00001 0.00003 -0.00007 0.00000 -0.00002 0.00006 0.00000 0.00005 -0.00004 0.00003 -0.00001 -0.00002 0.00000 -0.00007 0.00004 0.00004 -0.00003 0.00002 0.00003 0.00001 -0.00004 -0.00006 -0.00001 0.00007 -0.00004 -0.00001 0.00004 0.00104 0.00107 0.00112 -0.00006 0.00004 0.00001 0.00011 0.00022 0.00018 -0.00003 0.00008 0.00005 -0.00015 0.00002 -0.00003 -0.00028 -0.00011 -0.00016 -0.00018 -0.00001 -0.00006 0.00061 0.00057 0.00053 0.00052 0.00047 0.00043 0.00060 0.00056 0.00052 -0.00075 -0.00068 -0.00071 -0.00096 -0.00088 -0.00091 -0.00090 -0.00083 -0.00086 0.00011 0.00011 0.00012 0.00020 0.00020 0.00021 0.00017 0.00017 0.00018 0.00049 0.00045 0.00039 0.00051 0.00046 0.00040 0.00056 0.00052 0.00046 0.00017 0.00012 0.00019 0.00020 0.00015 0.00022 0.00021 0.00016 0.00023 0.00008 0.00002 0.00002 0.00000 -0.00004 0.00000 -0.00002 -0.00005 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00001 -0.00002 -0.00008 0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 0.00002 -0.00025 -0.00019 -0.00011 0.00005 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00002 0.00005 0.00008 -0.00008 0.00000 -0.00003 -0.00004 -0.00002 0.00003 -0.00002 0.00014 -0.00011 -0.00002 0.00000 -0.00020 0.00003 0.00003 0.00006 0.00009 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00004 0.00001 -0.00002 -0.00004 -0.00001 0.00004 0.00002 -0.00004 -0.00003 -0.00002 0.00008 0.00001 0.00000 -0.00094 -0.00105 -0.00104 -0.00038 -0.00050 -0.00048 0.00040 0.00036 0.00040 0.00032 0.00028 0.00032 0.00038 0.00033 0.00037 0.00043 0.00032 0.00038 0.00047 0.00035 0.00041 0.00045 0.00034 0.00040 0.00144 0.00125 0.00127 0.00146 0.00127 0.00129 0.00146 0.00127 0.00128 0.00013 0.00009 0.00013 0.00029 0.00025 0.00028 0.00022 0.00018 0.00022 0.00001 -0.00001 -0.00003 -0.00013 -0.00015 -0.00016 -0.00007 -0.00009 -0.00011 -0.00017 0.00007 -0.00009 -0.00004 0.00020 0.00004 -0.00006 0.00019 0.00003 0.00035 0.00040 0.00037 0.00022 0.00028 0.00025 0.00037 0.00042 0.00039 0.00020 0.00013 0.00014 0.00004 -0.00005 -0.00002 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00001 -0.00006 0.00000 -0.00002 -0.00006 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00059 -0.00047 -0.00048 -0.00011 -0.00001 0.00004 -0.00001 0.00004 0.00006 -0.00005 -0.00003 -0.00004 -0.00001 0.00010 0.00003 0.00011 -0.00006 0.00000 -0.00007 0.00000 0.00002 -0.00001 0.00002 -0.00005 0.00018 -0.00016 0.00003 0.00001 -0.00017 -0.00004 0.00003 0.00004 0.00015 0.00002 0.00003 -0.00005 0.00000 -0.00002 0.00001 0.00001 -0.00009 0.00000 0.00003 0.00001 0.00004 -0.00001 -0.00002 -0.00006 0.00002 0.00000 0.00007 -0.00098 -0.00107 -0.00100 0.00066 0.00057 0.00063 0.00034 0.00040 0.00041 0.00044 0.00050 0.00051 0.00035 0.00041 0.00042 0.00029 0.00034 0.00035 0.00019 0.00024 0.00025 0.00028 0.00033 0.00034 0.00205 0.00182 0.00180 0.00198 0.00174 0.00172 0.00206 0.00183 0.00180 -0.00062 -0.00058 -0.00057 -0.00067 -0.00064 -0.00063 -0.00068 -0.00065 -0.00064 0.00011 0.00010 0.00009 0.00007 0.00005 0.00004 0.00009 0.00008 0.00007 0.00032 0.00052 0.00030 0.00047 0.00066 0.00045 0.00051 0.00071 0.00049 0.00052 0.00052 0.00056 0.00043 0.00043 0.00047 0.00058 0.00058 0.00062 2.80499 1.93879 1.94198 2.92381 2.94090 2.09864 2.09863 2.92059 2.09635 2.09567 2.92640 2.92597 2.10025 2.94770 2.10064 2.09900 2.91485 2.09765 2.09029 2.09104 2.09050 2.09090 2.09013 2.09034 2.08485 2.08833 2.09445 1.99027 1.97077 1.94326 2.02654 1.89382 1.89409 1.89438 1.89396 1.85359 1.96138 1.91742 1.91163 1.90096 1.90670 1.86312 1.96128 1.96105 1.85476 1.93530 1.87191 1.87320 1.99110 1.91277 1.90107 1.89725 1.89837 1.85865 2.00246 1.89360 1.85802 1.93593 1.87926 1.89014 1.94363 1.94223 1.93499 1.88297 1.87460 1.88263 1.94154 1.94287 1.93505 1.88291 1.88321 1.87554 1.92370 1.94053 1.93013 1.90201 1.88632 1.87969 1.07720 -3.03035 -0.99950 -1.16378 1.01186 3.04270 -3.11204 1.05175 -0.98941 1.03287 -1.08652 -3.12768 -0.97412 -3.09351 1.14852 1.12028 -1.07683 -3.12059 -3.02493 1.06114 -0.98261 -1.01771 3.06836 1.02460 -3.09558 1.05592 -0.97115 -0.96680 -3.09849 1.15763 1.06216 -1.06953 -3.09659 -1.16355 0.93809 3.03346 1.04747 -3.13407 -1.03870 3.08757 -1.09397 1.00140 -0.92060 1.17999 -3.01629 -3.13175 -1.03116 1.05575 1.11213 -3.07047 -0.98357 -1.04805 3.08197 1.01672 1.09214 -1.06103 -3.12628 3.10921 0.95605 -1.10920 0.96783 3.07894 -1.11691 -3.10084 -0.98972 1.09760 -1.04219 1.06892 -3.12693 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000009 0.005365 0.001541 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.081483e-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 R23 R24 R25 R26 R27 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 6 27 28 3 4 10 11 5 12 13 7 8 14 6 15 16 9 17 18 19 20 21 22 23 24 25 26 1.4842 1.0259 1.0276 1.5472 1.5563 1.1106 1.1106 1.5455 1.1093 1.109 1.5486 1.5483 1.1114 1.5599 1.1116 1.1108 1.5425 1.11 1.1061 1.1065 1.1062 1.1065 1.106 1.1062 1.1033 1.1051 1.1083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 6 27 3 3 3 4 4 10 2 2 2 5 5 12 2 2 2 7 7 8 3 3 3 6 6 15 1 1 1 5 5 9 4 4 4 18 18 19 4 4 4 21 21 22 6 6 6 24 24 25 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 8 8 8 8 8 8 9 9 9 9 9 9 27 28 28 4 10 11 10 11 11 5 12 13 12 13 13 7 8 14 8 14 14 6 15 16 15 16 16 5 9 17 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 114.0678 112.944 111.3682 116.1185 108.5087 108.5208 108.5406 108.5132 106.1995 112.3816 109.8616 109.5302 108.9171 109.24 106.7473 112.3668 112.3637 106.2699 110.8882 107.2527 107.3254 114.0824 109.5926 108.9262 108.6946 108.778 106.4912 114.7319 108.5049 106.4593 110.9191 107.6713 108.2884 111.3609 111.2796 110.8692 107.8861 107.4076 107.8658 111.2416 111.3232 110.8704 107.8813 107.899 107.4586 110.2201 111.1853 110.5919 108.9765 108.0782 107.6942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 27 27 27 28 28 28 4 4 4 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 2 2 2 8 8 8 14 14 14 2 2 2 7 7 7 14 14 14 3 3 3 15 15 15 16 16 16 1 1 1 5 5 5 17 17 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 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 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 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 5 9 17 5 9 17 5 12 13 5 12 13 5 12 13 7 8 14 7 8 14 7 8 14 6 15 16 6 15 16 6 15 16 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 9 17 1 9 17 1 9 17 24 25 26 24 25 26 24 25 61.7749 -173.5649 -57.21 -66.7175 57.9427 174.2976 -178.3262 60.238 -56.712 59.1541 -62.2817 -179.2318 -55.833 -177.2688 65.7811 64.1707 -61.7177 -178.8166 -173.3264 60.7852 -56.3137 -58.3265 175.7852 58.6863 -177.4809 60.3955 -55.7454 -55.507 -177.6306 66.2285 60.7396 -61.384 -177.5249 -66.6313 53.7822 173.8376 60.0538 -179.5327 -59.4773 176.944 -62.6425 57.4129 -52.7529 67.6028 -172.8258 -179.4398 -59.084 60.4873 63.7147 -175.9295 -56.3582 -60.0672 176.5542 58.2365 62.5482 -60.8304 -179.1481 178.1157 54.7371 -63.5806 55.4226 176.3806 -64.0266 -177.6896 -56.7316 62.8613 -59.7465 61.2115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:7,8,9,3,2,5,4,6,1/E:(1,2)/rA:28NCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s5;s4;s4;s6;s2;s2;s3;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.435202 0.000000 3.022162 1.532762 0.000000 5.421104 1.540032 2.569648 0.000000 2.480432 2.529047 1.534214 3.919924 0.000000 1.462848 3.919003 2.570025 5.138398 1.538441 0.000000 5.300189 2.552165 3.051901 1.529342 4.448728 5.436444 0.000000 5.882334 2.512373 3.078207 1.530775 4.482744 5.486579 2.501714 0.000000 2.431579 5.045722 3.906634 6.417690 2.518241 1.528357 6.798666 6.839202 0.000000 5.016134 1.097211 2.163667 2.168906 2.768202 4.200751 3.492481 2.726047 5.153304 0.000000 4.577641 1.097641 2.156847 2.156028 2.726432 4.178802 2.812693 3.453844 5.123906 1.758235 0.000000 3.340675 2.174827 1.095030 2.845999 2.152684 2.779754 3.434467 2.765517 4.184431 2.511864 3.071221 0.000000 2.688773 2.158694 1.093225 2.784452 2.155767 2.809156 2.668936 3.435559 4.215579 3.064453 2.510764 1.767383 0.000000 6.363296 2.146722 3.490323 1.097182 4.672412 6.017324 2.146782 2.146979 7.190167 2.472874 2.426531 3.837392 3.761947 0.000000 2.755321 2.746134 2.159728 4.173530 1.098183 2.171250 4.567009 5.048145 2.746019 3.092336 2.484151 3.057726 2.495361 4.779867 0.000000 3.414082 2.736710 2.155672 4.195763 1.097699 2.159371 5.038032 4.605700 2.724072 2.519691 3.023228 2.498914 3.056078 4.815369 1.759372 0.000000 2.086686 4.217871 2.811049 5.292602 2.164433 1.096250 5.679955 5.327332 2.144385 4.386899 4.721477 2.573838 3.162039 6.231099 3.072204 2.493349 0.000000 4.670285 2.913883 2.838539 2.194714 4.264326 4.973921 1.094367 2.720773 6.421694 3.890492 3.328366 3.052857 2.215201 3.075139 4.523551 4.979712 5.125674 0.000000 5.229054 2.751112 3.290546 2.175122 4.448832 5.475677 1.094904 3.462381 6.717884 3.765180 2.570788 3.955602 2.782009 2.540070 4.302402 5.122941 5.918979 1.776448 0.000000 6.320513 3.492928 4.095537 2.165935 5.526088 6.496478 1.095702 2.796919 7.881030 4.311898 3.752694 4.348036 3.721971 2.428054 5.654244 6.069337 6.678220 1.761627 1.767869 0.000000 6.250886 2.709218 3.369299 2.178851 4.546243 5.604498 3.465165 1.095140 6.831278 2.463044 3.694780 2.958106 4.008147 2.525071 5.179961 4.404090 5.369650 3.734669 4.316753 3.804494 0.000000 5.295547 2.856782 2.838977 2.195384 4.266452 4.996565 2.740387 1.094345 6.429776 3.194792 3.863808 2.246684 3.076398 3.077149 4.976800 4.506276 4.701199 2.502051 3.735653 3.140956 1.775500 0.000000 6.823548 3.465656 4.106541 2.167311 5.550023 6.528940 2.775708 1.095816 7.910151 3.695892 4.285848 3.798266 4.317175 2.444187 6.067839 5.697114 6.350475 3.077267 3.797126 2.623681 1.766660 1.762683 0.000000 2.683629 5.996058 4.733168 7.293130 3.480084 2.175951 7.575302 7.616461 1.095688 6.142392 6.126090 4.878744 4.923691 8.128797 3.761191 3.730883 2.485406 7.079711 7.524734 8.640136 7.640442 7.090274 8.667092 0.000000 3.390109 5.158786 4.196145 6.591721 2.763302 2.171465 7.199279 6.919425 1.095298 5.030644 5.296192 4.375537 4.744584 7.286241 3.089811 2.512068 2.487334 6.917704 7.185253 8.270774 6.736902 6.589347 8.011713 1.767883 0.000000 2.720427 5.201060 4.229383 6.616864 2.787416 2.184507 6.914116 7.260473 1.095938 5.378321 5.044042 4.746860 4.432041 7.303911 2.561990 3.091615 3.071430 6.629654 6.659622 8.008645 7.307213 6.955297 8.319564 1.772844 1.771435 0.000000 1.018251 4.152683 2.710700 4.888525 2.729499 2.051613 4.614520 5.257873 3.327864 4.854878 4.423756 2.907115 2.141840 5.896477 3.134844 3.716580 2.355094 3.858030 4.656931 5.573999 5.751979 4.587158 6.122586 3.596330 4.181833 3.681122 0.000000 1.019231 4.442236 3.238038 5.462704 2.631075 2.048364 5.235042 6.171303 2.709758 5.105856 4.338627 3.836877 2.784660 6.313445 2.479386 3.634090 2.937306 4.724749 4.954255 6.267278 6.591376 5.718721 7.092869 3.094143 3.704932 2.575385 1.631657 0.000000 3.3341472 0.6040064 0.5718502 -9.87786 -9.87385 -9.87183 -9.86805 -0.81011 -0.73800 -0.69209 -0.65605 -0.61193 -0.60213 -0.54677 -0.51405 -0.48509 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4.742538 1.110557 2.172267 2.180123 2.766451 4.245899 2.795915 3.522370 5.217093 1.776190 0.000000 3.418084 2.188761 1.109329 2.898575 2.175056 2.810117 3.602624 2.853972 4.219458 2.521618 3.094573 0.000000 2.814652 2.184236 1.108991 2.866662 2.178999 2.855926 2.849849 3.515784 4.286648 3.091565 2.540548 1.780298 0.000000 6.565792 2.150907 3.539497 1.111401 4.720573 6.096402 2.157374 2.158122 7.272559 2.435711 2.451340 3.869891 3.857227 0.000000 2.838032 2.819612 2.185514 4.274186 1.111612 2.186434 4.695512 5.186334 2.791346 3.157601 2.556424 3.095639 2.521512 4.870002 0.000000 3.492940 2.771840 2.176227 4.253582 1.110751 2.186892 5.158445 4.733270 2.743053 2.533130 3.049075 2.539384 3.091431 4.824567 1.780574 0.000000 2.090144 4.235674 2.815406 5.345724 2.171775 1.110020 5.867420 5.403770 2.164732 4.381927 4.754115 2.564380 3.180868 6.256957 3.087238 2.513375 0.000000 4.926192 2.902900 2.949547 2.206695 4.366045 5.153122 1.106127 2.816693 6.602904 3.917677 3.246884 3.235041 2.316355 3.094334 4.573284 5.088818 5.317464 0.000000 5.669098 2.800826 3.495496 2.205978 4.649971 5.767459 1.106536 3.521352 7.015305 3.789029 2.561183 4.170866 3.062447 2.526137 4.487895 5.273007 6.185851 1.788788 0.000000 6.630837 3.538871 4.232648 2.200561 5.668028 6.695739 1.106246 2.804620 8.091896 4.354526 3.780603 4.490991 3.887565 2.485277 5.798483 6.189830 6.845230 1.783101 1.788655 0.000000 6.388202 2.792259 3.443460 2.205216 4.648002 5.691847 3.521026 1.106457 6.927575 2.576739 3.794954 2.998319 4.069062 2.533649 5.323254 4.521848 5.393732 3.833087 4.381225 3.826356 0.000000 5.447507 2.910003 2.931945 2.205936 4.385629 5.124765 2.808282 1.106048 6.569778 3.288111 3.913629 2.353423 3.124502 3.094077 5.100178 4.656848 4.796185 2.621701 3.831180 3.154638 1.788606 0.000000 7.025586 3.537731 4.218148 2.200294 5.676563 6.670549 2.812665 1.106166 8.058534 3.789103 4.355468 3.907605 4.417107 2.479362 6.212815 5.831669 6.448631 3.179598 3.828177 2.613131 1.788904 1.783555 0.000000 2.671042 6.067852 4.776945 7.399879 3.516185 2.184692 7.805519 7.733650 1.103259 6.179415 6.221216 4.901188 4.991063 8.211797 3.807910 3.753628 2.499156 7.280416 7.851312 8.862520 7.710773 7.212652 8.802369 0.000000 3.429280 5.208043 4.228266 6.666197 2.789582 2.198327 7.373110 7.035855 1.105102 5.044050 5.356314 4.404041 4.802003 7.315350 3.124443 2.514381 2.524202 7.079258 7.420819 8.439012 6.818904 6.729867 8.140607 1.797598 0.000000 2.748585 5.302958 4.289809 6.753277 2.831406 2.193245 7.129271 7.418383 1.108338 5.452157 5.162198 4.797460 4.510287 7.423048 2.610908 3.119629 3.094415 6.783751 6.957183 8.230840 7.442940 7.107256 8.490726 1.790108 1.787233 0.000000 1.025893 4.342681 2.880706 5.134167 2.856334 2.120695 4.978038 5.488455 3.385659 5.031708 4.615618 3.056751 2.307849 6.153851 3.235912 3.856000 2.417896 4.162318 5.132071 5.920056 5.943870 4.783493 6.374104 3.610814 4.265314 3.725223 0.000000 1.027581 4.836903 3.563488 5.917667 2.877759 2.109028 5.787824 6.584752 2.683929 5.458113 4.761990 4.098467 3.136105 6.790579 2.740481 3.849576 2.978330 5.160948 5.639537 6.819339 6.966572 6.072737 7.529303 2.961359 3.723236 2.542489 1.696051 0.000000 3.2467879 0.5689881 0.5431225 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= 127 127 127 127 127 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 4278 NPrTT= 20749 LenC2= 4074 LenP2D= 13959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.07D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 127 127 127 127 127 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -370.140113747123 -370.237482716754 -0.097368969631 -370.462327814582 -0.224845097828 -370.463007573487 -0.000679758905 -370.465058441423 -0.002050867936 -370.465078727417 -0.000020285994 -370.465081286816 -0.000002559399 -370.465124064229 -0.000042777413 -370.465124200656 -0.000000136427 -370.465124200214 0.000000000442 -370.465124208092 -0.000000007879 -370.465124208300 -0.000000000208 -370.465124208307 -0.000000000007 -370.465124208303 0.000000000005 -370.465124208 14 3.689053161572e+02 -1.822624086332e+03 6.015833374602e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227726. IVT= 69550 IEndB= 69550 NGot= 2818572288 MDV= 2784417843 LenX= 2784417843 LenY= 2784401018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.38014308e-01 2.37944615e-01 2.88529486e-01 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 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002046053 -0.012564047 -0.006795387 -0.002869097 -0.006553077 -0.000094133 0.004853128 0.008437429 0.007181826 0.006997592 0.001566196 -0.007544908 -0.003830715 0.005206527 -0.007254337 0.004428224 0.006851477 0.011015636 -0.004777969 -0.001624049 0.005095790 -0.009206503 0.002911818 -0.001218859 0.004122575 0.003693440 -0.004669563 0.000089137 0.007464528 -0.001136110 0.002774459 -0.001345764 0.007884635 -0.001416904 0.000945345 -0.008065459 -0.001073012 -0.008725472 0.000222632 -0.005472574 0.003239060 0.004626059 0.002713019 -0.002320641 0.007609497 -0.000743159 0.008405007 0.000356060 -0.001533932 0.000578824 -0.007532746 0.004453586 -0.002333736 -0.004355869 0.002328101 -0.003838899 0.006659867 -0.006503249 -0.002925049 -0.000875921 0.001052064 0.007059966 -0.001970195 0.004695866 -0.003139215 -0.003476792 -0.006779986 -0.001420361 -0.003285824 0.003439955 -0.003580745 -0.002484199 -0.000021902 0.007371542 0.000643182 -0.000028527 -0.002226402 0.006825404 -0.005513253 -0.007282951 -0.008838487 0.005777024 -0.003850751 0.011478203 0.012564047 0.005265362 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -370.471982806875 -370.471991152071 -0.000008345196 -370.471990993282 0.000000158789 -370.471991238078 -0.000000244796 -370.471991238485 -0.000000000407 -370.471991238600 -0.000000000115 -370.471991238598 0.000000000002 -370.471991239 7 3.683429184000e+02 -1.804443436302e+03 5.929073397529e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227726. IVT= 69550 IEndB= 69550 NGot= 2818572288 MDV= 2784417843 LenX= 2784417843 LenY= 2784401018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.961948 -9.919477 -9.897242 -9.884330 -9.884210 -9.881426 -9.876984 -9.876395 -9.873891 -0.793664 -0.727810 -0.686325 -0.651019 -0.607404 -0.598553 -0.542305 -0.508844 -0.480819 -0.436815 -0.411444 -0.405711 -0.386141 -0.380925 -0.366116 -0.353072 -0.343045 -0.330245 -0.319084 -0.314193 -0.305623 -0.297247 -0.288519 -0.279995 -0.269767 -0.266017 -0.258010 -0.166860 0.067263 0.081172 0.100486 0.106166 0.111050 0.116919 0.126568 0.129318 0.139284 0.146443 0.150879 0.159339 0.166732 0.167214 0.169822 0.182252 0.191859 0.195718 0.201039 0.202613 0.217468 0.221096 0.228187 0.236442 0.241984 0.250280 0.258712 0.274683 0.284337 0.294570 0.299347 0.322132 0.332111 0.333562 0.351154 0.357851 0.366506 0.375360 0.406290 0.417482 0.422250 0.438893 0.449025 0.472610 0.477377 0.505961 0.509329 0.521743 0.529570 0.559791 0.575359 0.622309 0.689132 0.747102 0.810023 0.865004 0.885427 0.929180 0.953764 0.964322 0.978981 0.993259 1.016346 1.031444 1.036608 1.051285 1.058033 1.074951 1.089979 1.106958 1.126798 1.137119 1.169647 1.178180 1.211006 1.222913 1.247614 1.305375 1.320577 1.351591 1.411990 1.487361 22.480442 22.549921 22.609614 22.633501 22.651585 22.666394 22.682716 22.695722 31.480139 22.049723 15.961216 15.960328 15.958630 15.957520 15.957467 15.957330 15.957331 15.956653 1.712027 1.326953 1.451829 1.426809 1.339327 1.397434 1.362044 1.283854 1.304088 1.158515 0.950169 0.962640 1.064571 1.068885 1.036862 1.028416 1.163385 0.999102 1.164007 1.073993 1.182807 1.211343 1.219741 1.158499 1.136632 1.251949 1.350894 1.668485 1.166249 1.042142 0.975718 1.003645 1.001669 1.090208 1.113171 1.123088 1.179584 1.151800 0.972501 1.013730 0.995441 0.995510 1.309296 1.109598 1.087468 1.228975 1.310401 1.197722 1.298797 1.115484 1.274510 1.452491 1.320280 1.558140 1.589053 1.153326 1.173725 1.420147 1.454967 1.322856 1.413000 1.498081 1.484388 1.754638 1.509769 1.869109 1.661092 1.695456 2.436591 2.213448 2.233024 2.430166 2.188452 1.972839 2.075886 1.774747 2.290488 1.536486 2.036551 1.956363 1.991908 2.054637 2.316573 3.027365 2.979252 3.139520 3.168070 3.149449 2.774709 2.902233 3.066916 3.048661 2.610072 2.857504 2.611371 2.678675 2.547726 2.680078 2.665883 2.595435 2.740364 2.627430 2.658126 2.679418 2.596847 2.704955 2.811727 2.798218 3.184861 2.857848 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-0.01015 -0.05202 1 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15935 0.83114 0.83689 0.76398 1.12054 0.91301 1.03349 0.43198 0.19514 0.27774 1.17433 0.81419 0.72372 0.63376 0.85581 0.89686 0.89183 0.04042 0.18248 0.17831 1.17429 0.81422 0.72230 0.61809 0.86051 0.90155 0.89526 0.05538 0.18035 0.17526 1.17437 0.81418 0.72380 0.56152 0.87272 0.85900 0.86444 0.08825 0.03088 0.04007 1.17434 0.81416 0.72481 0.61859 0.86143 0.89868 0.88534 0.03848 0.18505 0.15715 1.17442 0.81418 0.73145 0.54336 0.87492 0.77264 0.91716 0.04053 0.02109 0.20124 1.17427 0.81434 0.72537 0.69158 0.91443 0.87067 0.91351 0.23313 0.14212 0.23570 1.17427 0.81434 0.72532 0.69267 0.91371 0.91256 0.87302 0.23093 0.23356 0.14624 1.17426 0.81429 0.72684 0.68545 0.88366 0.91085 0.90893 0.17231 0.21875 0.21459 0.51427 0.29211 0.51427 0.29318 0.51486 0.27876 0.51536 0.29466 0.51766 0.28573 0.51242 0.30378 0.51267 0.30787 0.51783 0.27996 0.51175 0.27892 0.51148 0.27679 0.51115 0.27745 0.51145 0.27635 0.51173 0.27556 0.51124 0.27833 0.50922 0.25069 0.51091 0.28318 0.51032 0.29326 0.50435 0.22952 0.50265 0.24615 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 24 25 26 27 28 N C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.563265 -0.391715 -0.397211 -0.029220 -0.358047 -0.091004 -0.715131 -0.716624 -0.709935 0.193619 0.192551 0.206380 0.189986 0.196614 0.183801 0.179462 0.202203 0.209332 0.211724 0.211401 0.212195 0.212710 0.210430 0.240083 0.205912 0.196416 0.266132 0.251201 0.00000 -4.82399061e-01 1.03642272e-01 3.28408282e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2261 0.2634 0.8347 1.5065 -66.1459 -59.3028 -59.9183 2.3444 3.3192 -1.9892 -4.3569 2.4862 1.8707 2.3444 3.3192 -1.9892 -25.6034 0.1194 3.3583 0.0218 12.7095 14.0338 2.3778 -1.4775 2.0981 -8.9597 -2515.4500 -349.5247 -248.6284 30.5909 27.5625 -21.1468 -2.0355 -15.0689 -0.5361 -493.0034 -457.5536 -104.2943 -25.7141 9.1948 -4.1655 0 -370.4719912 5.965E-9 1.851E-5 -3.239276,1.8484335,1.3908426,1.74304,2.4677078,-1.4788891 C01 [X(C8H19N1)] -0.4823991 0.1036423 0.3284083 @ 0.000073847 -0.000055733 -0.000029959 -0.000020940 0.000007134 0.000004961 0.000023798 0.000004986 0.000007803 0.000032342 -0.000001444 -0.000008140 -0.000004191 -0.000021283 -0.000005569 -0.000034179 0.000093857 0.000015767 -0.000022766 0.000003665 0.000008768 -0.000017812 0.000000187 -0.000008629 0.000008159 -0.000006893 -0.000015102 0.000005079 0.000000701 -0.000006287 -0.000001120 0.000007932 -0.000007442 0.000000030 -0.000009497 -0.000013670 -0.000005229 0.000003175 0.000006310 -0.000001778 0.000011421 0.000000471 -0.000004302 0.000003832 0.000001689 0.000007650 -0.000008243 -0.000004825 -0.000001776 -0.000016863 -0.000012090 0.000000672 0.000000433 0.000005017 0.000002274 0.000009376 -0.000000002 0.000004653 0.000008300 0.000003664 0.000004644 -0.000006345 -0.000001967 0.000006713 -0.000004786 0.000002062 0.000010846 -0.000003307 0.000006229 -0.000010469 -0.000010309 0.000002352 -0.000006271 -0.000014503 -0.000001321 -0.000002443 -0.000006339 0.000002203 -0.000033175 0.000008229 0.000016204 -0.000014258 0.000002315 0.000031503 110.09230000000001 AuxInfo=1/0/N:7,8,9,3,2,5,4,6,1/E:(1,2)/rA:28NCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s5;s4;s4;s6;s2;s2;s3;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000010982 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.09230000000001 0 1 AuxInfo=1/0/N:7,8,9,3,2,5,4,6,1/E:(1,2)/rA:28NCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s5;s4;s4;s6;s2;s2;s3;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14244.inp" -scrdir="/scratch/" chk=000010982-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000010982 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 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000121 0.000033 0.101343 0.032703 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.883211e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 472.7211699616 128 292 128 37 37 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 28 28 28 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 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:7,8,9,3,2,5,4,6,1/E:(1,2)/rA:28NCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s5;s4;s4;s6;s2;s2;s3;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.580081 0.000000 3.132805 1.547194 0.000000 5.617602 1.556285 2.633603 0.000000 2.563876 2.569711 1.545508 3.992999 0.000000 1.484235 3.978060 2.605630 5.237961 1.559886 0.000000 5.619819 2.579608 3.199593 1.548593 4.591331 5.645456 0.000000 6.062189 2.579351 3.175594 1.548341 4.598980 5.610611 2.550551 0.000000 2.456738 5.122164 3.954766 6.527735 2.555544 1.542509 7.013500 6.972201 0.000000 5.134504 1.110563 2.172113 2.180488 2.792724 4.237403 3.521136 2.816006 5.196284 0.000000 4.742538 1.110556 2.172267 2.180123 2.766451 4.245899 2.795915 3.522369 5.217093 1.776189 0.000000 3.418083 2.188761 1.109328 2.898576 2.175056 2.810116 3.602625 2.853972 4.219458 2.521618 3.094573 0.000000 2.814651 2.184236 1.108992 2.866664 2.178999 2.855925 2.849849 3.515785 4.286648 3.091565 2.540549 1.780298 0.000000 6.565792 2.150908 3.539497 1.111401 4.720573 6.096402 2.157374 2.158123 7.272560 2.435712 2.451339 3.869892 3.857228 0.000000 2.838032 2.819611 2.185514 4.274187 1.111612 2.186435 4.695512 5.186334 2.791346 3.157601 2.556424 3.095639 2.521512 4.870002 0.000000 3.492939 2.771840 2.176227 4.253582 1.110750 2.186892 5.158445 4.733270 2.743053 2.533129 3.049074 2.539383 3.091431 4.824567 1.780574 0.000000 2.090144 4.235674 2.815407 5.345725 2.171775 1.110020 5.867421 5.403770 2.164732 4.381926 4.754115 2.564380 3.180868 6.256958 3.087238 2.513375 0.000000 4.926192 2.902900 2.949547 2.206695 4.366046 5.153122 1.106127 2.816693 6.602905 3.917677 3.246885 3.235042 2.316356 3.094334 4.573284 5.088818 5.317465 0.000000 5.669097 2.800826 3.495496 2.205978 4.649972 5.767459 1.106536 3.521353 7.015306 3.789029 2.561183 4.170867 3.062447 2.526137 4.487896 5.273008 6.185851 1.788789 0.000000 6.630837 3.538871 4.232648 2.200562 5.668028 6.695740 1.106246 2.804622 8.091897 4.354526 3.780604 4.490992 3.887566 2.485277 5.798483 6.189830 6.845231 1.783101 1.788654 0.000000 6.388201 2.792259 3.443460 2.205216 4.648002 5.691847 3.521026 1.106457 6.927575 2.576739 3.794953 2.998319 4.069063 2.533650 5.323254 4.521848 5.393732 3.833087 4.381225 3.826357 0.000000 5.447506 2.910003 2.931944 2.205936 4.385629 5.124765 2.808282 1.106048 6.569778 3.288112 3.913629 2.353423 3.124503 3.094077 5.100178 4.656848 4.796186 2.621701 3.831179 3.154638 1.788606 0.000000 7.025586 3.537732 4.218148 2.200294 5.676564 6.670548 2.812666 1.106166 8.058534 3.789103 4.355468 3.907605 4.417108 2.479363 6.212815 5.831669 6.448631 3.179598 3.828177 2.613131 1.788904 1.783555 0.000000 2.671043 6.067852 4.776946 7.399880 3.516185 2.184693 7.805520 7.733650 1.103258 6.179415 6.221217 4.901188 4.991063 8.211798 3.807910 3.753628 2.499157 7.280417 7.851313 8.862521 7.710774 7.212653 8.802370 0.000000 3.429279 5.208043 4.228266 6.666198 2.789582 2.198327 7.373110 7.035855 1.105102 5.044050 5.356314 4.404041 4.802002 7.315351 3.124443 2.514381 2.524202 7.079259 7.420820 8.439012 6.818904 6.729868 8.140607 1.797597 0.000000 2.748585 5.302958 4.289810 6.753277 2.831406 2.193246 7.129271 7.418383 1.108337 5.452157 5.162199 4.797460 4.510287 7.423048 2.610908 3.119630 3.094415 6.783752 6.957184 8.230841 7.442940 7.107256 8.490726 1.790108 1.787233 0.000000 1.025892 4.342681 2.880706 5.134168 2.856333 2.120695 4.978038 5.488455 3.385658 5.031708 4.615618 3.056751 2.307849 6.153852 3.235912 3.855999 2.417896 4.162319 5.132071 5.920056 5.943870 4.783493 6.374104 3.610815 4.265313 3.725223 0.000000 1.027582 4.836903 3.563489 5.917668 2.877759 2.109028 5.787825 6.584753 2.683930 5.458114 4.761991 4.098467 3.136105 6.790580 2.740482 3.849577 2.978331 5.160948 5.639538 6.819340 6.966572 6.072738 7.529303 2.961360 3.723236 2.542489 1.696050 0.000000 C8H19N 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 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:7,8,9,3,2,5,4,6,1/E:(1,2)/rA:28NCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s5;s4;s4;s6;s2;s2;s3;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.2467873 0.5689880 0.5431224 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= 4278 NPrTT= 20749 LenC2= 4074 LenP2D= 13959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.07D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 127 127 127 127 127 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -370.165067690029 -370.255779418093 -0.090711728063 -370.469176378713 -0.213396960620 -370.469681467410 -0.000505088697 -370.471873797839 -0.002192330429 -370.471891440740 -0.000017642901 -370.471893920146 -0.000002479405 -370.471981349026 -0.000087428880 -370.471981434312 -0.000000085286 -370.471981433274 0.000000001038 -370.471981438694 -0.000000005420 -370.471981438776 -0.000000000082 -370.471981438788 -0.000000000012 -370.471981438787 0.000000000001 -370.471981439 14 3.683429945875e+02 -1.804443516676e+03 5.929073706883e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35228458. IVT= 70282 IEndB= 70282 NGot= 2818572288 MDV= 2784417111 LenX= 2784417111 LenY= 2784400286 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35184511. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 3.87D-15 1.15D-09 XBig12= 7.74D+01 2.07D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 3.87D-15 1.15D-09 XBig12= 3.44D+00 3.25D-01. 84 vectors produced by pass 2 Test12= 3.87D-15 1.15D-09 XBig12= 5.80D-03 1.04D-02. 84 vectors produced by pass 3 Test12= 3.87D-15 1.15D-09 XBig12= 4.50D-07 8.15D-05. 26 vectors produced by pass 4 Test12= 3.87D-15 1.15D-09 XBig12= 1.78D-11 4.37D-07. 3 vectors produced by pass 5 Test12= 3.87D-15 1.15D-09 XBig12= 8.82D-16 5.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 365 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.189 -1.591 89.082 -2.312 -0.475 84.093 142.777 0.539 143.781 -2.832 -0.263 139.379 (Enter /mnt/data/applications/G09/g09/l716.exe) PT655.800S 2017-04-16T23:03:14.000+02:00 -13.96195 -9.91948 -9.89724 -9.88433 -9.88421 -9.88143 -9.87698 -9.87639 -9.87389 -0.79366 -0.72781 -0.68632 -0.65102 -0.60741 -0.59855 -0.54230 -0.50884 -0.48082 -0.43681 -0.41144 -0.40571 -0.38614 -0.38092 -0.36612 -0.35307 -0.34304 -0.33025 -0.31908 -0.31419 -0.30562 -0.29725 -0.28852 -0.28000 -0.26977 -0.26601 -0.25801 -0.16686 0.06727 0.08118 0.10049 0.10617 0.11105 0.11692 0.12657 0.12932 0.13929 0.14644 0.15089 0.15934 0.16673 0.16721 0.16982 0.18225 0.19186 0.19572 0.20104 0.20261 0.21747 0.22110 0.22819 0.23644 0.24199 0.25029 0.25871 0.27469 0.28434 0.29457 0.29935 0.32213 0.33212 0.33356 0.35115 0.35785 0.36651 0.37536 0.40630 0.41749 0.42226 0.43890 0.44903 0.47262 0.47738 0.50597 0.50933 0.52175 0.52958 0.55979 0.57537 0.62232 0.68914 0.74711 0.81003 0.86501 0.88543 0.92918 0.95375 0.96432 0.97898 0.99327 1.01635 1.03145 1.03661 1.05128 1.05803 1.07495 1.08998 1.10696 1.12679 1.13712 1.16965 1.17818 1.21101 1.22291 1.24761 1.30537 1.32058 1.35160 1.41199 1.48737 22.48044 22.54992 22.60962 22.63350 22.65159 22.66640 22.68272 22.69573 31.48014 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 24 25 26 27 28 N C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.563241 -0.391713 -0.397098 -0.029054 -0.358096 -0.091027 -0.715213 -0.716671 -0.709945 0.193595 0.192543 0.206349 0.189955 0.196589 0.183812 0.179471 0.202206 0.209333 0.211743 0.211392 0.212195 0.212698 0.210425 0.240087 0.205916 0.196420 0.266130 0.251198 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N C C C C C C C C -0.045913 -0.005575 -0.000794 0.167536 0.005187 0.111179 -0.082745 -0.081354 -0.067522 0.00000 -4.77860993e-01 -9.62547081e-02 -3.37186459e-01 1.10188680e+02 -1.59073183e+00 8.90819980e+01 -2.31162857e+00 -4.74959389e-01 8.40926752e+01 -28.9720 -6.5805 -0.0006 -0.0005 -0.0004 13.2568 28.1834 59.2747 98.6043 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6141 58.9299 98.5472 109.6518 131.8854 212.0972 222.5745 233.3055 235.6536 244.6773 286.2128 354.7087 361.6826 388.6301 442.5702 458.6640 551.0962 627.4548 734.4996 775.4196 816.3350 847.2497 909.8356 928.0792 950.9740 957.4736 970.9095 984.7179 998.6766 1043.2809 1066.3260 1113.4614 1138.7303 1157.7851 1183.0843 1192.6443 1231.0976 1235.0140 1276.0119 1289.6846 1296.4403 1321.8904 1333.1809 1335.7348 1358.9411 1367.1266 1375.2170 1383.1455 1393.0213 1450.7406 1456.6336 1465.7061 1467.1839 1475.8162 1478.0109 1479.0844 1485.8661 1490.2383 1633.8267 2942.6725 2944.8443 2959.9367 2964.4846 2968.6019 2968.6538 2973.2564 2973.8743 2991.1604 3003.5894 3032.9305 3062.6350 3064.3229 3065.3513 3067.6986 3070.1786 3095.4052 3428.5188 3558.9209 2.6077 2.9134 3.1038 1.7621 2.1634 2.1706 1.0982 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