Gaussian 09 GINC-KIMIK2030 CBGUSER 000142495 EM64L-G09RevD.01 17-Jul-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 134.1137 0 1 AuxInfo=1/0/N:9,11,10,4,8,7,6,5,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26NC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;;s2s6;s5s6;s4;s5;s6;s4;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10194.inp" -scrdir="/scratch/" chk=000142495.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 000142495 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 14 12 12 12 12 12 12 12 12 12 12 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 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 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 2 3 4 4 4 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 3 25 26 3 4 7 5 9 12 13 8 10 7 8 11 14 15 16 17 18 19 20 21 22 23 24 1.4143 1.0097 1.0107 1.3949 1.4943 1.3949 1.3949 1.5253 1.0953 1.0985 1.3948 1.4944 1.395 1.3948 1.4916 1.0876 1.0876 1.0954 1.0946 1.095 1.095 1.0951 1.0957 1.0953 1.0954 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 25 3 3 4 1 1 2 2 2 2 9 9 12 3 3 8 7 7 8 2 2 6 5 5 6 4 4 4 16 16 17 5 5 5 19 19 20 6 6 6 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 25 26 26 4 7 7 2 5 5 9 12 13 12 13 13 8 10 10 8 11 11 6 14 14 6 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 121.2752 120.2702 118.0377 121.214 119.996 118.7901 119.9964 120.0086 119.995 112.2617 112.0717 109.1177 110.6265 108.306 104.0584 120.0084 121.1966 118.7949 120.0 120.0025 119.9975 120.0012 120.1668 119.8314 119.9994 120.3031 119.6974 111.2742 110.1538 111.341 108.0114 107.8814 108.0492 110.5759 110.5802 111.7997 109.5404 107.1154 107.1005 111.1735 111.1372 110.0585 106.9734 108.685 108.712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 26 26 4 4 7 7 3 3 3 7 7 7 3 3 4 4 1 1 2 2 2 2 2 12 12 12 13 13 13 3 3 10 10 3 3 3 8 8 8 8 8 11 11 7 7 11 11 7 7 7 8 8 8 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 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 4 4 4 4 4 4 7 7 7 7 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 11 11 2 5 2 5 1 5 1 5 9 12 13 9 12 13 6 14 6 14 8 10 8 10 16 17 18 16 17 18 16 17 18 6 15 6 15 19 20 21 19 20 21 2 14 2 14 5 15 5 15 22 23 24 22 23 24 7.5557 -172.4805 179.9998 -0.0364 -0.033 -179.9969 179.9679 0.0041 -90.0014 35.2197 149.9264 89.9977 -144.7812 -30.0746 -0.0094 179.7206 179.9915 -0.2785 -179.9635 -0.0542 0.0003 179.9096 -58.9127 -178.6724 61.4775 175.0775 55.3179 -64.5322 61.6298 -58.1298 -177.9799 0.0007 -179.8946 -179.9108 0.1939 -60.7845 60.7202 179.9599 119.1258 -119.3694 -0.1297 0.0103 -179.7206 179.9513 0.2204 -0.006 179.8899 -179.9469 -0.051 29.9658 149.0043 -90.5098 -150.0932 -31.0547 89.4312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4489 LenP2D= 15661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.25D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00334 0.00567 0.00844 0.00878 0.01404 0.01593 0.01651 0.01671 0.02077 0.02122 0.02156 0.02157 0.02167 0.02997 0.04233 0.05474 0.05610 0.05645 0.07065 0.07173 0.07207 0.07224 0.09572 0.13220 0.15695 0.15961 0.15990 0.16000 0.16000 0.16000 0.16000 0.16002 0.16016 0.16035 0.16119 0.16340 0.16722 0.21957 0.23348 0.23624 0.24627 0.24899 0.25007 0.25102 0.27179 0.30596 0.33037 0.33241 0.33832 0.34155 0.34172 0.34190 0.34205 0.34207 0.34240 0.34263 0.34277 0.34311 0.34744 0.34898 0.35110 0.35566 0.42267 0.42579 0.43383 0.45774 0.46040 0.46145 0.46439 0.48092 0.49690 RFO step: Lambda=-4.83109794D-08. 1 2 0.00074654 0.00000043 0.00000982 0.00000982 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 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 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 2.65379 1.91663 1.91702 2.70359 2.87876 2.67108 2.70339 2.93855 2.10021 2.08992 2.66907 2.86930 2.67556 2.67709 2.87290 2.07624 2.07553 2.08716 2.09030 2.08881 2.09768 2.09664 2.08414 2.08830 2.08841 2.09448 2.10824 2.10491 2.06275 2.11052 2.07338 2.09913 2.10441 2.08665 2.09212 1.97486 1.93350 1.90426 1.90783 1.89568 1.84264 2.07783 2.09518 2.11017 2.04865 2.11795 2.11648 2.13915 2.06477 2.07927 2.13519 2.06769 2.08030 1.92437 1.94031 1.94714 1.88811 1.87190 1.88962 1.95515 1.95293 1.93673 1.87284 1.86946 1.87226 1.94528 1.94601 1.94807 1.88045 1.87014 1.86989 -0.05378 3.08784 -3.06363 0.07799 -0.02228 3.11929 3.13807 -0.00354 -1.35030 0.79921 2.82048 1.77226 -2.36142 -0.34015 0.00932 -3.13207 -3.11364 0.02816 3.14119 -0.00490 -0.00038 3.13671 -1.08237 3.10688 0.99568 3.03719 0.94326 -1.16795 1.03489 -1.05905 3.11293 -0.00115 3.13948 -3.13821 0.00243 -1.05123 1.05287 -3.13975 2.08578 -2.09331 -0.00274 -0.01064 3.13074 3.11566 -0.02614 0.00645 -3.13418 -3.11986 0.02269 0.51376 2.61592 -1.57666 -2.64371 -0.54156 1.54905 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00008 0.00004 -0.00001 -0.00001 -0.00005 -0.00002 -0.00001 0.00002 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00005 0.00003 -0.00003 0.00007 -0.00001 0.00021 0.00011 -0.00001 -0.00003 -0.00011 -0.00004 -0.00002 0.00008 -0.00011 0.00005 0.00005 -0.00001 -0.00004 0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00003 -0.00007 -0.00001 -0.00016 -0.00009 0.00003 0.00006 0.00001 0.00009 -0.00009 -0.00016 -0.00011 0.00011 -0.00010 0.00003 0.00025 0.00000 -0.00009 0.00008 -0.00014 0.00009 0.00004 0.00010 -0.00016 0.00006 0.00010 -0.00013 0.00004 -0.00007 0.00000 -0.00001 0.00009 -0.00004 0.00004 0.00002 0.00000 0.00010 -0.00010 0.00000 -0.00002 0.00004 0.00006 -0.00009 0.00013 -0.00007 -0.00008 0.00067 0.00075 0.00106 0.00114 0.00002 -0.00006 0.00022 0.00014 -0.00066 -0.00099 -0.00068 -0.00086 -0.00119 -0.00088 -0.00008 0.00013 0.00012 0.00032 -0.00011 -0.00014 -0.00003 -0.00007 0.00078 0.00072 0.00068 0.00111 0.00105 0.00100 0.00085 0.00078 0.00074 -0.00014 -0.00008 -0.00011 -0.00005 0.00020 0.00009 0.00012 0.00017 0.00005 0.00009 -0.00008 -0.00029 -0.00026 -0.00046 0.00020 0.00014 0.00037 0.00031 -0.00007 0.00016 0.00004 -0.00025 -0.00002 -0.00014 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00004 -0.00002 -0.00001 -0.00003 -0.00006 -0.00004 0.00000 -0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00002 -0.00008 0.00006 0.00002 -0.00007 0.00012 -0.00009 -0.00003 0.00004 0.00007 -0.00005 0.00012 -0.00017 -0.00001 0.00002 -0.00004 0.00002 0.00002 0.00003 -0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00006 -0.00004 -0.00004 -0.00004 0.00006 0.00001 0.00000 0.00002 0.00005 -0.00008 0.00000 0.00004 -0.00006 0.00006 0.00003 0.00002 0.00001 -0.00004 -0.00001 -0.00001 0.00023 0.00021 0.00088 0.00085 0.00004 0.00007 -0.00007 -0.00005 -0.00037 -0.00013 -0.00013 -0.00025 -0.00002 -0.00002 0.00002 0.00001 -0.00009 -0.00010 0.00000 0.00006 -0.00003 0.00003 0.00017 0.00020 0.00017 -0.00004 0.00000 -0.00003 0.00000 0.00004 0.00001 0.00013 0.00001 0.00007 -0.00005 0.00000 0.00003 0.00004 0.00006 0.00009 0.00010 0.00007 0.00008 0.00006 0.00008 -0.00015 -0.00003 -0.00014 -0.00002 -0.00014 -0.00016 -0.00015 -0.00015 -0.00017 -0.00016 -0.00005 0.00005 0.00003 -0.00004 0.00006 0.00001 0.00022 0.00015 -0.00003 -0.00004 -0.00014 -0.00009 -0.00006 0.00008 -0.00015 0.00003 0.00004 0.00000 -0.00003 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00005 0.00002 0.00004 -0.00018 -0.00003 0.00005 -0.00001 0.00012 0.00000 -0.00012 -0.00012 -0.00004 0.00006 0.00002 -0.00014 0.00024 0.00003 -0.00013 0.00010 -0.00012 0.00012 0.00000 0.00009 -0.00016 0.00007 0.00008 -0.00008 0.00000 -0.00012 -0.00004 0.00004 0.00010 -0.00004 0.00006 0.00006 -0.00008 0.00010 -0.00006 -0.00006 0.00003 0.00007 0.00008 -0.00007 0.00009 -0.00008 -0.00009 0.00090 0.00095 0.00194 0.00200 0.00006 0.00001 0.00015 0.00009 -0.00102 -0.00112 -0.00081 -0.00111 -0.00120 -0.00090 -0.00006 0.00013 0.00003 0.00022 -0.00011 -0.00009 -0.00006 -0.00004 0.00095 0.00092 0.00085 0.00107 0.00105 0.00097 0.00085 0.00082 0.00075 -0.00001 -0.00007 -0.00004 -0.00010 0.00020 0.00011 0.00017 0.00022 0.00014 0.00019 -0.00001 -0.00021 -0.00019 -0.00039 0.00005 0.00011 0.00023 0.00029 -0.00022 0.00000 -0.00011 -0.00041 -0.00019 -0.00030 2.65375 1.91667 1.91705 2.70354 2.87883 2.67109 2.70361 2.93870 2.10018 2.08988 2.66894 2.86920 2.67550 2.67717 2.87275 2.07627 2.07557 2.08716 2.09027 2.08882 2.09771 2.09665 2.08415 2.08830 2.08840 2.09453 2.10826 2.10496 2.06257 2.11049 2.07342 2.09912 2.10453 2.08665 2.09200 1.97474 1.93346 1.90432 1.90785 1.89554 1.84288 2.07785 2.09505 2.11027 2.04853 2.11807 2.11647 2.13924 2.06461 2.07934 2.13527 2.06762 2.08030 1.92425 1.94027 1.94719 1.88821 1.87186 1.88967 1.95522 1.95285 1.93682 1.87278 1.86940 1.87229 1.94536 1.94609 1.94800 1.88054 1.87005 1.86979 -0.05288 3.08879 -3.06168 0.07998 -0.02222 3.11930 3.13822 -0.00345 -1.35132 0.79809 2.81967 1.77114 -2.36263 -0.34105 0.00926 -3.13193 -3.11361 0.02838 3.14108 -0.00499 -0.00044 3.13668 -1.08142 3.10781 0.99653 3.03826 0.94430 -1.16698 1.03574 -1.05823 3.11368 -0.00116 3.13941 -3.13824 0.00233 -1.05104 1.05298 -3.13958 2.08600 -2.09317 -0.00254 -0.01066 3.13053 3.11546 -0.02653 0.00650 -3.13406 -3.11963 0.02299 0.51355 2.61592 -1.57677 -2.64412 -0.54175 1.54874 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000013 0.003203 0.000747 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.727684e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 2 3 4 4 4 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 3 25 26 3 4 7 5 9 12 13 8 10 7 8 11 14 15 16 17 18 19 20 21 22 23 24 1.4043 1.0142 1.0144 1.4307 1.5234 1.4135 1.4306 1.555 1.1114 1.1059 1.4124 1.5184 1.4158 1.4167 1.5203 1.0987 1.0983 1.1045 1.1061 1.1054 1.11 1.1095 1.1029 1.1051 1.1051 1.1084 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 25 3 3 4 1 1 2 2 2 2 9 9 12 3 3 8 7 7 8 2 2 6 5 5 6 4 4 4 16 16 17 5 5 5 19 19 20 6 6 6 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 25 26 26 4 7 7 2 5 5 9 12 13 12 13 13 8 10 10 8 11 11 6 14 14 6 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 120.7931 120.6027 118.1869 120.9239 118.7958 120.2715 120.5737 119.5564 119.8699 113.1512 110.7814 109.1063 109.3104 108.6146 105.5756 119.0507 120.045 120.9038 117.3791 121.3499 121.2651 122.5645 118.3023 119.1332 122.3375 118.4701 119.1924 110.2581 111.1716 111.5631 108.1805 107.252 108.2671 112.0221 111.8944 110.9663 107.3058 107.1123 107.2726 111.4564 111.498 111.6163 107.7419 107.1509 107.1367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 26 26 4 4 7 7 3 3 3 7 7 7 3 3 4 4 1 1 2 2 2 2 2 12 12 12 13 13 13 3 3 10 10 3 3 3 8 8 8 8 8 11 11 7 7 11 11 7 7 7 8 8 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 11 2 5 2 5 1 5 1 5 9 12 13 9 12 13 6 14 6 14 8 10 8 10 16 17 18 16 17 18 16 17 18 6 15 6 15 19 20 21 19 20 21 2 14 2 14 5 15 5 15 22 23 24 22 23 -3.0811 176.9201 -175.5329 4.4683 -1.2767 178.7221 179.7981 -0.2031 -77.3665 45.7911 161.6016 101.5428 -135.2995 -19.4891 0.5339 -179.4542 -178.3985 1.6134 179.977 -0.2808 -0.0218 179.7204 -62.015 178.0113 57.0482 174.0183 54.0446 -66.9185 59.2946 -60.6791 178.3578 -0.0661 179.879 -179.806 0.1391 -60.2311 60.3248 -179.8942 119.5062 -119.9378 -0.1569 -0.6098 179.3781 178.5141 -1.498 0.3697 -179.575 -178.755 1.3003 29.4365 149.8811 -90.3361 -151.4737 -31.029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 134.1137 AuxInfo=1/0/N:9,11,10,4,8,7,6,5,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26NC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;;s2s6;s5s6;s4;s5;s6;s4;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.432823 0.000000 1.414271 1.394939 0.000000 2.876903 1.494326 2.517813 0.000000 2.432977 2.416050 1.394945 3.794586 0.000000 4.204081 2.416130 2.789810 3.774470 2.415840 0.000000 3.708846 1.394910 2.416031 2.487274 2.789676 1.394980 0.000000 3.708909 2.789869 2.416062 4.283977 1.394764 1.394817 2.416034 0.000000 3.518625 2.507327 3.350912 1.525341 4.571662 4.548504 3.319106 5.062616 0.000000 2.876823 3.794508 2.517661 5.035277 1.494391 3.774295 4.283852 2.487269 5.725979 0.000000 5.695682 3.782164 4.281411 4.986052 3.781848 1.491602 2.500351 2.500148 5.668331 4.985841 0.000000 2.589552 2.159327 2.717648 1.095281 4.079489 4.522544 3.346134 4.814127 2.168728 5.114903 5.816188 0.000000 3.867471 2.124823 3.359234 1.098479 4.504892 3.970668 2.599187 4.747110 2.141467 5.838634 4.954811 1.729397 0.000000 4.587330 2.157201 3.402833 2.686642 3.877299 2.153696 1.087634 3.400547 3.374428 5.371434 2.704396 3.649278 2.390513 0.000000 4.588679 3.877430 3.403692 5.371479 2.158464 2.152068 3.399609 1.087573 6.114096 2.689006 2.701751 5.883933 5.811006 4.295325 0.000000 4.243898 2.773314 3.772457 2.176933 4.786497 4.302459 3.135388 5.005050 1.095396 6.038619 5.213545 3.083409 2.502169 2.990787 6.001438 0.000000 4.266718 3.450168 4.299246 2.162240 5.586043 5.546706 4.247888 6.111039 1.094584 6.700942 6.611817 2.478768 2.462336 4.140549 7.174506 1.771859 0.000000 3.084762 2.793835 3.189974 2.177461 4.366302 4.817973 3.784640 5.057937 1.094994 5.311532 6.046888 2.554689 3.066189 4.085958 6.060749 1.770729 1.771958 0.000000 2.867879 4.148325 2.837201 5.245785 2.140621 4.407981 4.785272 3.205050 6.101625 1.094951 5.648283 5.110652 6.019104 5.853904 3.438550 6.565410 6.987779 5.719756 0.000000 2.866382 4.148995 2.836907 5.246123 2.140775 4.409969 4.786819 3.206646 5.672914 1.095083 5.650363 5.311346 6.172494 5.854251 3.439410 6.002741 6.627484 5.067775 1.788917 0.000000 3.959254 4.572302 3.430872 5.922850 2.156326 3.974522 4.787342 2.581254 6.614748 1.095651 4.933069 6.091851 6.650490 5.852466 2.313855 6.808285 7.629974 6.236629 1.762241 1.762179 0.000000 6.176565 4.025359 4.787503 5.001115 4.525238 2.145868 2.654375 3.364722 5.748244 5.824121 1.095299 5.846637 4.728708 2.452531 3.687725 5.264401 6.578090 6.306941 6.380813 6.524195 5.860515 0.000000 6.175997 4.522531 4.786964 5.819924 4.027405 2.145508 3.361136 2.658076 6.613148 5.005008 1.095415 6.548765 5.817001 3.684889 2.457177 6.234394 7.574686 6.931253 5.610429 5.777927 4.742916 1.760718 0.000000 6.157066 4.267721 4.768447 5.416099 4.261907 2.131341 3.019153 3.011208 5.823958 5.407216 1.094482 6.340157 5.444987 3.126773 3.111780 5.206655 6.781231 6.138574 6.212010 5.910656 5.308012 1.779233 1.779627 0.000000 1.009664 2.661737 2.121842 2.539203 3.349576 4.806385 4.047748 4.529750 3.012396 3.881090 6.279453 2.026177 3.551044 4.757675 5.477237 3.916005 3.566234 2.569119 3.837238 3.782853 4.963862 6.645041 6.867687 6.713965 0.000000 1.010742 3.346814 2.112554 3.887442 2.642739 4.793726 4.523213 4.030130 4.451630 2.514143 6.266271 3.539980 4.870747 5.472305 4.739386 5.158696 5.178711 3.884172 2.338446 2.335483 3.598779 6.850120 6.621377 6.715617 1.732168 0.000000 1.3188905 1.0132873 0.6068570 -9.88128 -9.87879 -9.87649 -9.87399 -9.87367 -9.86876 -0.82772 -0.75976 -0.71679 -0.69172 -0.65537 -0.61335 -0.59811 -0.56638 -0.51515 -0.49863 -0.46641 -0.45638 -0.40071 -0.39647 -0.38014 -0.37633 -0.36785 -0.35955 -0.35674 -0.34292 -0.33807 -0.32084 -0.31810 -0.29836 -0.29247 -0.27828 -0.27387 -0.24520 -0.19665 -0.15321 -0.01165 0.00704 0.05845 0.09125 0.10699 0.11432 0.11630 0.12610 0.13434 0.14041 0.14824 0.15982 0.16870 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103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -13.98972 -9.92219 -9.88661 -9.88620 -9.88260 -9.88128 -9.87879 -9.87649 -9.87399 -9.87367 -9.86876 -0.82772 -0.75976 -0.71679 -0.69172 -0.65537 -0.61335 -0.59811 -0.56638 -0.51515 -0.49863 -0.46641 -0.45638 -0.40071 -0.39647 -0.38014 -0.37633 -0.36785 -0.35955 -0.35674 -0.34292 -0.33807 -0.32084 -0.31810 -0.29836 -0.29247 -0.27828 -0.27387 -0.24520 -0.19665 -0.15321 -0.01165 0.00704 0.05845 0.09125 0.10699 0.11432 0.11630 0.12610 0.13434 0.14041 0.14824 0.15982 0.16870 0.17203 0.17684 0.17945 0.18100 0.18745 0.20093 0.20535 0.20892 0.21881 0.24074 0.25034 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3.291820 5.627761 1.109492 5.793651 5.470612 6.296655 5.949123 3.510877 5.924907 6.588389 4.936060 1.787706 0.000000 3.973412 4.648427 3.472426 6.018525 2.172593 4.060448 4.846198 2.644682 6.623704 1.102879 5.050246 6.209884 6.787816 5.925684 2.364796 6.818603 7.648774 6.156441 1.780166 1.781559 0.000000 6.286888 4.123426 4.904089 5.128165 4.629293 2.182092 2.726769 3.433197 6.047004 5.960040 1.105082 5.908918 4.824085 2.517298 3.759340 5.655815 6.899632 6.577811 6.550975 6.679126 5.991471 0.000000 6.284025 4.629658 4.905100 5.956953 4.125634 2.182654 3.428678 2.732771 6.864681 5.139251 1.105139 6.639049 5.941877 3.750859 2.530019 6.554545 7.846395 7.144012 5.778849 5.929244 4.871809 1.785175 0.000000 6.270167 4.379499 4.892343 5.547521 4.369967 2.186583 3.105093 3.093496 6.113003 5.547163 1.108352 6.448463 5.501474 3.215559 3.194967 5.553542 7.084339 6.434060 6.378435 6.074799 5.443108 1.781017 1.780899 0.000000 1.014235 2.676243 2.111667 2.569252 3.374274 4.872549 4.076688 4.555742 2.902012 3.897259 6.374932 2.127697 3.625189 4.786024 5.504633 3.807646 3.467300 2.389488 3.822538 3.841156 4.986713 6.743878 6.966402 6.852923 0.000000 1.014443 3.382096 2.109909 3.942358 2.653789 4.860009 4.553567 4.055512 4.326773 2.508138 6.360702 3.670677 4.983245 5.507043 4.758746 5.017258 5.065635 3.649110 2.310264 2.355021 3.600930 6.956259 6.725039 6.838676 1.740618 0.000000 1.3041410 0.9612073 0.5857030 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= 138 138 138 138 138 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4481 LenP2D= 15559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.53D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -443.922250786022 -444.023236554657 -0.100985768636 -444.203232784373 -0.179996229715 -444.200825675856 0.002407108517 -444.207897997916 -0.007072322060 -444.208161998462 -0.000264000546 -444.208167163500 -0.000005165038 -444.208085416170 0.000081747330 -444.208085303266 0.000000112904 -444.208085610700 -0.000000307434 -444.208085648255 -0.000000037555 -444.208085658129 -0.000000009874 -444.208085658301 -0.000000000172 -444.208085658330 -0.000000000030 -444.208085658324 0.000000000007 -444.208085658 15 4.425143147805e+02 -2.248154271738e+03 7.532441290335e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.76762062e-01 4.78552561e-01 -7.39913716e-02 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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006882666 -0.001602838 -0.000990544 0.010331988 -0.014746611 0.006697457 0.022429496 0.020262181 0.000126732 0.003457400 -0.007692404 0.006805798 -0.021657166 0.011069897 -0.004243656 -0.010410405 -0.012318331 0.001073175 -0.001227798 0.003384694 -0.000876870 0.003173958 -0.001085238 0.000871974 0.007515638 0.000409416 -0.003662098 -0.001559324 0.003831986 -0.000403537 -0.005971331 -0.005386735 0.002313670 0.004519690 0.007063040 0.003319593 -0.000495919 -0.005397167 0.002379199 0.002303606 -0.005701300 0.001789331 -0.005395725 0.002442551 -0.000416876 -0.003194194 -0.003500285 -0.002817582 0.008009988 -0.002332087 -0.000772528 0.000078219 0.005033176 -0.005268266 0.002713382 0.008441691 0.005118881 0.004242137 0.007627364 -0.005191945 -0.004289564 -0.000363385 -0.000493173 0.001056586 -0.006598430 0.001277874 -0.006722364 0.000956425 -0.000253252 -0.004320331 -0.005579427 -0.006659032 0.003054335 -0.001292954 0.000568148 -0.000759636 0.003074770 -0.000292474 0.022429496 0.006490766 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -444.217198509601 -444.217210720150 -0.000012210548 -444.217210841650 -0.000000121501 -444.217210859437 -0.000000017787 -444.217210907051 -0.000000047614 -444.217210908313 -0.000000001262 -444.217210908357 -0.000000000045 -444.217210908359 -0.000000000002 -444.217210908360 -0.000000000001 -444.217210908 9 4.417895628466e+02 -2.228961161844e+03 7.440734441902e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.995367 -9.929602 -9.895116 -9.893658 -9.890623 -9.888575 -9.886853 -9.880870 -9.880578 -9.880021 -9.876529 -0.828785 -0.750525 -0.707198 -0.684137 -0.648612 -0.610183 -0.595449 -0.561838 -0.514014 -0.499956 -0.464588 -0.453869 -0.396722 -0.392065 -0.378665 -0.370079 -0.364164 -0.354789 -0.352391 -0.339161 -0.336475 -0.319910 -0.316499 -0.299578 -0.292056 -0.282537 -0.272705 -0.246435 -0.195751 -0.153123 -0.014150 0.000493 0.054578 0.087086 0.104741 0.108792 0.111883 0.121016 0.129554 0.135659 0.146087 0.158138 0.164747 0.169745 0.172578 0.176225 0.179847 0.181420 0.195013 0.200432 0.206927 0.215303 0.231787 0.243266 0.252742 0.259791 0.265868 0.269268 0.288604 0.291659 0.308122 0.311346 0.330690 0.340048 0.347826 0.359958 0.379094 0.384722 0.397680 0.400475 0.411980 0.427572 0.436636 0.446682 0.447743 0.459082 0.470921 0.482901 0.492106 0.504562 0.529557 0.543523 0.570549 0.598240 0.601234 0.659727 0.669727 0.677169 0.747570 0.761691 0.809992 0.816629 0.855018 0.886854 0.916266 0.946418 0.984138 1.001907 1.007742 1.016575 1.026104 1.061436 1.085942 1.093055 1.095404 1.107374 1.113363 1.123681 1.136443 1.148385 1.205847 1.246427 1.277743 1.317846 1.318595 1.378118 1.424633 1.465889 22.331263 22.562695 22.590249 22.620187 22.644646 22.660256 22.670562 22.712227 22.743118 22.828217 31.513638 22.047047 15.955871 15.957809 15.955130 15.954907 15.956189 15.956194 15.957734 15.954303 15.954234 15.956373 1.807301 1.556012 1.415941 1.516408 1.449271 1.461707 1.565581 1.391854 1.355155 1.524590 1.317314 1.284664 1.231973 1.213018 1.041353 0.960970 1.229501 1.255873 0.949548 1.103478 1.195858 1.163464 1.162422 1.194112 1.234482 1.376108 1.440962 1.239741 1.185164 1.465162 1.408930 1.527695 1.255220 1.100324 1.136546 1.278986 1.041066 1.291082 1.131748 1.155938 0.981821 1.094056 1.065505 0.976310 1.040288 0.998897 1.058242 1.127624 1.233685 1.130988 1.222429 1.526038 1.183869 1.196285 1.473321 1.199865 1.300211 1.248497 1.253527 1.292159 1.542452 1.579026 1.323092 1.499896 1.641811 1.628373 2.066437 2.252322 1.825494 2.028808 1.731883 2.080199 2.055469 2.064065 1.847730 2.351058 2.500934 2.205382 1.723958 2.093975 1.938558 1.596863 1.748502 1.728971 2.895973 3.440100 2.355536 2.216689 2.393043 2.385619 2.243267 2.199681 2.790540 3.114385 3.106844 3.085741 3.053641 3.080444 3.054865 2.980487 2.796500 2.551201 2.614798 2.619410 2.574109 2.654199 2.671431 2.667193 2.742604 2.834092 2.906103 2.725934 2.687575 2.653033 2.724897 2.773085 2.963380 3.423717 57.412349 57.415939 57.410513 57.404650 57.393735 57.395102 57.388205 57.390922 57.395401 57.384144 80.070954 4.417895628466D+02 PT1028.400S 2017-07-17T20:34:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N C C C C C C C C C C H H H H H H H H H H H H H H H -0.708787 0.432061 0.091304 -0.580816 0.381790 0.508972 -0.641805 -0.648975 -0.688481 -0.865696 -0.830017 0.198351 0.225462 0.243496 0.240780 0.232913 0.216089 0.218226 0.224913 0.223866 0.238845 0.219009 0.218697 0.229017 0.306191 0.314595 0.00000 -9.88857 -9.88685 -9.88087 -9.88058 -9.88002 -9.87653 -0.82879 -0.75053 -0.70720 -0.68414 -0.64861 -0.61018 -0.59545 -0.56184 -0.51401 -0.49996 -0.46459 -0.45387 -0.39672 -0.39206 -0.37867 -0.37008 -0.36416 -0.35479 -0.35239 -0.33916 -0.33647 -0.31991 -0.31650 -0.29958 -0.29206 -0.28254 -0.27270 -0.24643 -0.19575 -0.15312 -0.01415 0.00049 0.05458 0.08709 0.10474 0.10879 0.11188 0.12102 0.12955 0.13566 0.14609 0.15814 0.16475 0.16975 0.17258 0.17623 0.17985 0.18142 0.19501 0.20043 0.20693 0.21530 0.23179 0.24327 0.25274 0.25979 0.26587 0.26927 0.28860 0.29166 0.30812 0.31135 0.33069 0.34005 0.34783 0.35996 0.37909 0.38472 0.39768 0.40047 0.41198 0.42757 0.43664 0.44668 0.44774 0.45908 0.47092 0.48290 0.49211 0.50456 0.52956 0.54352 0.57055 0.59824 0.60123 0.65973 0.66973 0.67717 0.74757 0.76169 0.80999 0.81663 0.85502 0.88685 0.91627 0.94642 0.98414 1.00191 1.00774 1.01657 1.02610 1.06144 1.08594 1.09306 1.09540 1.10737 1.11336 1.12368 1.13644 1.14838 1.20585 1.24643 1.27774 1.31785 1.31859 1.37812 1.42463 1.46589 22.33126 22.56270 22.59025 22.62019 22.64465 22.66026 22.67056 22.71223 22.74312 22.82822 31.51364 1 2 3 4 5 6 7 8 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6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15902 0.83141 0.80784 0.76800 0.97226 0.96644 1.21697 0.20342 0.19758 0.57389 1.17433 0.81398 0.74893 0.36855 0.89611 0.89562 0.80984 -0.11206 -0.21506 0.20920 1.17439 0.81388 0.75731 0.41934 0.87963 0.88180 0.80607 -0.02618 -0.01279 0.19406 1.17426 0.81422 0.71919 0.68883 0.87063 0.92388 0.87542 0.11970 0.24820 0.13143 1.17432 0.81399 0.74823 0.37320 0.89939 0.89022 0.81142 -0.19180 -0.08757 0.21751 1.17437 0.81409 0.75214 0.36633 0.89932 0.89929 0.79053 -0.18667 -0.18706 0.20028 1.17438 0.81397 0.74749 0.57837 0.91449 0.92029 0.78276 0.16577 0.24983 0.27303 1.17438 0.81397 0.74810 0.57492 0.91986 0.91511 0.78158 0.24344 0.17061 0.26608 1.17427 0.81437 0.72562 0.68135 0.89963 0.92330 0.87343 0.19780 0.24244 0.14924 1.17420 0.81431 0.72026 0.74268 0.92828 0.88513 0.91488 0.28953 0.17304 0.21739 1.17421 0.81432 0.72324 0.72884 0.90214 0.90321 0.92076 0.20918 0.21066 0.23783 0.51432 0.29625 0.51495 0.26184 0.51752 0.25290 0.51776 0.25417 0.51036 0.26031 0.51138 0.27631 0.51130 0.26841 0.50840 0.27195 0.50806 0.26760 0.51141 0.25177 0.51105 0.26993 0.51099 0.27021 0.50847 0.26411 0.49758 0.19295 0.49759 0.18509 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 N C C C C C C C C C C H H H H H H H H H H H H H H H -0.696832 0.410555 0.112480 -0.565773 0.351103 0.477395 -0.620382 -0.608054 -0.681462 -0.859694 -0.824390 0.189427 0.223207 0.229576 0.228066 0.229330 0.212311 0.220288 0.219653 0.224337 0.236814 0.219019 0.218801 0.227425 0.309476 0.317323 0.00000 5.03271473e-01 5.38555709e-01 3.68707369e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2792 1.3689 0.0937 1.8759 -60.9255 -58.9459 -72.0931 1.8120 2.0676 -0.1653 3.0627 5.0423 -8.1049 1.8120 2.0676 -0.1653 -1.9110 18.5044 2.4409 4.1886 8.1542 4.2180 -0.8238 0.1871 3.1266 1.2294 -1442.9342 -1036.9090 -165.8532 -1.6265 28.3251 11.1239 12.3491 13.0016 18.9054 -418.8741 -289.6369 -213.2758 7.4847 8.1097 -3.6352 0 -444.2172109 4.739E-9 2.935E-5 2.2770282,3.7487961,-6.0258243,1.3471456,1.5372123,-0.1228976 C01 [X(C10H15N1)] 0.5032715 0.5385557 0.0368707 @ -0.000044800 -0.000027055 -0.000005670 -0.000031828 0.000001635 0.000000952 0.000118411 -0.000000257 0.000014365 0.000008680 -0.000008167 0.000070079 -0.000131875 -0.000006531 -0.000032200 -0.000018806 -0.000080281 0.000009504 -0.000030663 0.000032747 -0.000012021 0.000055535 0.000041808 -0.000004484 0.000039852 -0.000003897 -0.000035394 0.000007128 -0.000037967 0.000006546 0.000029843 0.000041407 0.000028086 -0.000011553 0.000017488 -0.000014316 0.000005463 0.000003101 -0.000024929 0.000015338 -0.000001929 0.000007578 -0.000010111 0.000003594 0.000003999 -0.000010711 0.000010062 0.000000549 -0.000008728 0.000004229 0.000002769 0.000001292 -0.000003673 -0.000009574 -0.000003050 0.000007139 0.000004557 0.000000169 -0.000000450 -0.000001521 -0.000004548 0.000006852 0.000005934 0.000002259 -0.000006775 -0.000010813 -0.000000563 -0.000007555 -0.000008182 -0.000002093 -0.000005914 -0.000010915 0.000017246 0.000010905 -0.000007795 0.000008112 0.000009483 0.000022895 134.1137 AuxInfo=1/0/N:9,11,10,4,8,7,6,5,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26NC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;;s2s6;s5s6;s4;s5;s6;s4;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000142495 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:9,11,10,4,8,7,6,5,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26NC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;;s2s6;s5s6;s4;s5;s6;s4;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29825.inp" -scrdir="/scratch/" chk=000142495-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000142495 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 14 12 12 12 12 12 12 12 12 12 12 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 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 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000140 0.000047 0.153901 0.033945 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.606969e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 598.8809696900 140 324 140 41 41 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 26 26 26 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 0 134.1137 AuxInfo=1/0/N:9,11,10,4,8,7,6,5,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26NC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;;s2s6;s5s6;s4;s5;s6;s4;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.462284 0.000000 1.404326 1.430675 0.000000 2.929607 1.523376 2.570515 0.000000 2.449624 2.476287 1.430572 3.879403 0.000000 4.269633 2.481305 2.865353 3.867492 2.478387 0.000000 3.738576 1.413474 2.448042 2.547447 2.824006 1.415844 0.000000 3.731580 2.828946 2.450254 4.352004 1.412412 1.416654 2.419985 0.000000 3.388078 2.569324 3.319592 1.555012 4.598877 4.740931 3.512831 5.153009 0.000000 2.885011 3.867433 2.554811 5.124903 1.518366 3.866698 4.342353 2.550142 5.703345 0.000000 5.789713 3.873440 4.385465 5.104056 3.870684 1.520274 2.560381 2.560016 5.927970 5.107639 0.000000 2.732047 2.181111 2.800987 1.111381 4.182664 4.583378 3.360237 4.873942 2.190028 5.237834 5.890151 0.000000 3.977352 2.155617 3.449615 1.105937 4.619935 4.040953 2.631760 4.822752 2.176934 5.975002 5.036031 1.765878 0.000000 4.620263 2.162790 3.437470 2.724863 3.922663 2.174030 1.098700 3.418987 3.631526 5.440997 2.762666 3.622130 2.362463 0.000000 4.609415 3.927242 3.439674 5.450316 2.163382 2.175093 3.418908 1.098324 6.214065 2.736682 2.762577 5.952207 5.900402 4.331630 0.000000 4.098238 2.847222 3.740167 2.197106 4.815533 4.545185 3.390991 5.121448 1.104475 6.010359 5.544770 3.106164 2.511815 3.353875 6.131637 0.000000 4.162011 3.526156 4.290850 2.209986 5.630756 5.751683 4.451288 6.216323 1.106137 6.689353 6.888548 2.507069 2.535404 4.409747 7.289212 1.790467 0.000000 2.841992 2.829639 3.085335 2.214339 4.320281 4.980970 3.948887 5.099053 1.105353 5.192900 6.283857 2.595121 3.108867 4.321668 6.106196 1.779271 1.792157 0.000000 2.886470 4.238941 2.890337 5.352628 2.191254 4.526302 4.866282 3.291154 6.067628 1.110042 5.800076 5.237347 6.208097 5.942448 3.509180 6.541877 6.961894 5.561597 0.000000 2.882295 4.239556 2.888732 5.343357 2.189243 4.527659 4.869925 3.291820 5.627761 1.109492 5.793651 5.470611 6.296654 5.949122 3.510877 5.924907 6.588389 4.936059 1.787706 0.000000 3.973412 4.648427 3.472426 6.018525 2.172594 4.060447 4.846197 2.644682 6.623704 1.102879 5.050246 6.209883 6.787816 5.925684 2.364795 6.818603 7.648774 6.156441 1.780167 1.781559 0.000000 6.286888 4.123426 4.904089 5.128166 4.629293 2.182092 2.726769 3.433197 6.047004 5.960040 1.105082 5.908918 4.824085 2.517298 3.759340 5.655815 6.899633 6.577811 6.550974 6.679126 5.991472 0.000000 6.284024 4.629659 4.905101 5.956953 4.125634 2.182655 3.428678 2.732772 6.864682 5.139251 1.105139 6.639049 5.941877 3.750859 2.530020 6.554546 7.846396 7.144012 5.778848 5.929243 4.871809 1.785176 0.000000 6.270167 4.379499 4.892343 5.547521 4.369967 2.186583 3.105093 3.093497 6.113003 5.547163 1.108352 6.448463 5.501474 3.215560 3.194968 5.553542 7.084339 6.434060 6.378435 6.074799 5.443109 1.781017 1.780900 0.000000 1.014235 2.676243 2.111667 2.569252 3.374274 4.872549 4.076688 4.555742 2.902012 3.897259 6.374933 2.127696 3.625189 4.786024 5.504633 3.807646 3.467300 2.389487 3.822538 3.841156 4.986713 6.743878 6.966403 6.852924 0.000000 1.014444 3.382096 2.109909 3.942358 2.653789 4.860009 4.553567 4.055512 4.326773 2.508138 6.360703 3.670676 4.983245 5.507043 4.758746 5.017257 5.065634 3.649110 2.310264 2.355021 3.600931 6.956259 6.725040 6.838677 1.740618 0.000000 C10H15N 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 0 134.1137 AuxInfo=1/0/N:9,11,10,4,8,7,6,5,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26NC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;;s2s6;s5s6;s4;s5;s6;s4;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3041412 0.9612073 0.5857030 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= 4656 NPrTT= 23281 LenC2= 4481 LenP2D= 15559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.53D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -443.953872731095 -444.044965933132 -0.091093202038 -444.210209177021 -0.165243243889 -444.207232294157 0.002976882864 -444.216857135872 -0.009624841716 -444.217161857709 -0.000304721837 -444.217167173465 -0.000005315756 -444.217168122363 -0.000000948898 -444.217224495539 -0.000056373175 -444.217224488998 0.000000006541 -444.217224625093 -0.000000136095 -444.217224679888 -0.000000054795 -444.217224683950 -0.000000004062 -444.217224684010 -0.000000000060 -444.217224684020 -0.000000000010 -444.217224684020 0.000000000000 -444.217224684 16 4.417894089087e+02 -2.228960965741e+03 7.440733624580e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 402653184 MDV= 353860482 LenX= 353860482 LenY= 353840441 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= 9870 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122549. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.01D-15 1.23D-09 XBig12= 2.58D+02 9.28D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.01D-15 1.23D-09 XBig12= 6.48D+01 1.43D+00. 78 vectors produced by pass 2 Test12= 5.01D-15 1.23D-09 XBig12= 1.75D-01 4.71D-02. 78 vectors produced by pass 3 Test12= 5.01D-15 1.23D-09 XBig12= 3.27D-05 7.42D-04. 36 vectors produced by pass 4 Test12= 5.01D-15 1.23D-09 XBig12= 3.41D-09 4.62D-06. 3 vectors produced by pass 5 Test12= 5.01D-15 1.23D-09 XBig12= 1.95D-13 4.28D-08. 1 vectors produced by pass 6 Test12= 5.01D-15 1.23D-09 XBig12= 2.35D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 352 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.391 -5.468 134.461 5.386 2.167 70.465 256.491 -19.727 249.430 17.564 7.037 110.563 (Enter /mnt/data/applications/G09/g09/l716.exe) PT876.800S 2017-07-17T20:38:08.000+02:00 -13.99537 -9.92960 -9.89512 -9.89366 -9.89063 -9.88858 -9.88686 -9.88087 -9.88058 -9.88003 -9.87653 -0.82879 -0.75053 -0.70720 -0.68414 -0.64861 -0.61018 -0.59545 -0.56184 -0.51402 -0.49996 -0.46459 -0.45387 -0.39672 -0.39207 -0.37867 -0.37008 -0.36416 -0.35479 -0.35239 -0.33916 -0.33648 -0.31991 -0.31650 -0.29958 -0.29206 -0.28254 -0.27271 -0.24644 -0.19574 -0.15312 -0.01415 0.00049 0.05458 0.08708 0.10471 0.10879 0.11188 0.12101 0.12955 0.13565 0.14609 0.15813 0.16474 0.16975 0.17258 0.17622 0.17984 0.18142 0.19501 0.20043 0.20692 0.21530 0.23179 0.24326 0.25273 0.25980 0.26588 0.26927 0.28860 0.29166 0.30812 0.31134 0.33066 0.34002 0.34773 0.35997 0.37910 0.38471 0.39766 0.40045 0.41202 0.42758 0.43660 0.44665 0.44769 0.45902 0.47092 0.48291 0.49212 0.50457 0.52955 0.54354 0.57055 0.59828 0.60123 0.65972 0.66976 0.67716 0.74755 0.76170 0.81000 0.81667 0.85503 0.88685 0.91626 0.94643 0.98413 1.00190 1.00774 1.01655 1.02608 1.06143 1.08594 1.09306 1.09540 1.10736 1.11335 1.12368 1.13646 1.14838 1.20585 1.24643 1.27773 1.31784 1.31860 1.37812 1.42463 1.46590 22.33126 22.56269 22.59025 22.62018 22.64465 22.66026 22.67056 22.71222 22.74311 22.82821 31.51364 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 N C C C C C C C C C C H H H H H H H H H H H H H H H -0.696919 0.410573 0.112852 -0.565791 0.350757 0.477304 -0.620409 -0.607995 -0.681437 -0.859670 -0.824406 0.189444 0.223206 0.229598 0.228072 0.229322 0.212311 0.220287 0.219658 0.224344 0.236818 0.219026 0.218809 0.227438 0.309486 0.317325 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.070108 0.410573 0.112852 -0.153142 0.350757 0.477304 -0.390811 -0.379923 -0.019518 -0.178850 -0.159133 0.00000 -5.48423027e-01 4.90181038e-01 -6.02585386e-02 1.43390594e+02 -5.46789438e+00 1.34460684e+02 5.38638428e+00 2.16710395e+00 7.04654469e+01 -16.4095 -10.4234 -3.8538 -0.0006 -0.0001 0.0005 9.6808 82.4067 94.2852 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 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 -15.6313 82.3868 94.2808 147.4203 185.7731 195.1462 202.2417 264.2631 268.7697 282.5963 304.0681 344.5481 360.8544 373.4621 451.1936 485.9343 526.0212 554.8844 563.7092 600.5006 750.1662 759.8011 802.6130 870.0120 873.9310 898.4831 942.0285 972.5015 1007.3788 1013.2387 1039.3508 1046.0720 1051.8472 1063.6915 1125.9342 1165.5824 1234.5497 1265.8583 1281.4859 1307.7965 1339.5860 1379.6743 1387.1329 1395.3590 1396.3563 1427.7128 1465.5180 1470.6962 1472.8155 1473.5163 1479.6758 1483.1684 1495.4623 1506.6014 1598.0194 1624.0341 1642.3060 2945.1702 2949.6805 2964.0030 2978.3021 3010.7451 3027.7070 3042.5277 3073.0477 3073.1742 3080.8522 3082.6438 3101.6116 3107.5205 3579.6544 3717.4400 1.0139 2.5149 2.9881 2.9582 1.3415 1.1427 1.7456 2.0312 1.4515 2.5233 2.3547 2.5546 1.2019 3.1115 5.1411 3.0100 3.4237 3.8422 3.1612 3.2823 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