Gaussian 09 GINC-KIMIK2068 CBGUSER 000020139 EM64L-G09RevD.01 27-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 136.1064 0 1 AuxInfo=1/0/N:11,9,10,6,7,8,5,3,4,2,1/E:(2,3)(4,5)(8,9)/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:25OC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s4s5;s1s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18744.inp" -scrdir="/scratch/" chk=000020139.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000020139 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 4 5 5 5 6 7 8 8 9 9 9 10 10 10 11 11 11 8 25 3 4 8 6 9 7 10 6 7 11 12 13 14 15 16 17 18 19 20 21 22 23 24 1.4209 0.9719 1.3948 1.3948 1.4958 1.3949 1.4939 1.3949 1.4938 1.3948 1.3949 1.4913 1.0876 1.0874 1.0941 1.0939 1.0949 1.0947 1.096 1.0948 1.0946 1.0959 1.0954 1.0953 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 4 2 2 6 2 2 7 6 6 7 3 3 5 4 4 5 1 1 1 2 2 14 3 3 3 16 16 17 4 4 4 19 19 20 5 5 5 22 22 23 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 25 4 8 8 6 9 9 7 10 10 7 11 11 5 12 12 5 13 13 2 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 109.1757 120.0016 119.9721 120.0263 119.9951 121.055 118.9498 120.0033 121.0202 118.9764 119.9965 120.0153 119.9881 120.0077 120.2567 119.7353 119.9957 120.2761 119.7279 109.2319 108.5043 108.5722 112.5914 112.8735 104.871 111.0937 110.5706 111.5184 109.7422 106.5491 107.2142 110.5839 111.256 111.4767 109.7416 107.1137 106.5051 111.1608 111.1748 110.062 106.9657 108.6891 108.6859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 4 4 8 8 3 3 8 8 3 3 3 4 4 4 2 2 9 9 2 2 2 6 6 6 2 2 10 10 2 2 2 7 7 7 7 7 11 11 6 6 11 11 6 6 6 7 7 7 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 3 3 3 3 4 4 4 4 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 6 6 6 6 7 7 7 7 11 11 11 11 11 11 2 14 15 6 9 6 9 7 10 7 10 1 14 15 1 14 15 5 12 5 12 16 17 18 16 17 18 5 13 5 13 19 20 21 19 20 21 3 12 3 12 4 13 4 13 22 23 24 22 23 24 35.5243 -87.5551 158.9946 -0.0199 -179.9342 -179.9807 0.105 0.0246 -179.9182 179.9854 0.0426 90.0001 -149.3876 -30.8829 -89.9607 30.6516 149.1563 0.0052 -179.8124 179.9213 0.1037 -53.3882 68.7166 -172.0905 126.6966 -111.1986 7.9943 -0.0147 179.8395 179.9293 -0.2165 -68.3775 53.8472 172.574 111.679 -126.0962 -7.3694 0.0047 179.8233 179.9254 -0.256 0.0 -179.855 -179.9207 0.2243 -149.1861 -30.141 90.339 30.7346 149.7797 -89.7403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4310 LenP2D= 15161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.68D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00488 0.00850 0.00878 0.01045 0.01595 0.01609 0.01690 0.01764 0.02098 0.02153 0.02163 0.02169 0.02205 0.06449 0.06662 0.07025 0.07180 0.07234 0.07264 0.07286 0.07338 0.11730 0.14373 0.15644 0.15895 0.15977 0.16000 0.16000 0.16000 0.16001 0.16007 0.16032 0.16052 0.16128 0.16530 0.22579 0.23447 0.23509 0.24946 0.24998 0.25001 0.25163 0.26741 0.32371 0.33015 0.33158 0.33687 0.34124 0.34163 0.34192 0.34213 0.34250 0.34266 0.34273 0.34290 0.34358 0.34558 0.34881 0.35106 0.35184 0.39255 0.42642 0.42939 0.46172 0.46581 0.47261 0.48135 0.52707 RFO step: Lambda=-4.00392378D-08. 1 2 0.00063538 0.00000036 0.00000035 0.00000004 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 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 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 2.81460 1.87298 2.70114 2.69818 2.86963 2.67253 2.87285 2.67786 2.88042 2.67651 2.67412 2.87053 2.07422 2.07432 2.08972 2.08349 2.08623 2.09413 2.08510 2.09142 2.09005 2.08489 2.08695 2.08696 2.09329 1.88459 2.08855 2.08359 2.11091 2.08376 2.10815 2.09127 2.08089 2.12980 2.07249 2.06054 2.11124 2.11130 2.12539 2.07619 2.08160 2.12719 2.07634 2.07966 1.97077 1.91265 1.79977 1.94450 1.94438 1.88493 1.94145 1.94290 1.93723 1.86771 1.89766 1.87403 1.95231 1.96370 1.92824 1.86679 1.87357 1.87483 1.94715 1.94637 1.93776 1.88644 1.87152 1.87104 0.86217 -1.31650 2.96278 0.00612 -3.13528 -3.11804 0.02374 -0.00474 3.13378 3.11914 -0.02552 1.24756 -2.87440 -0.76817 -1.87637 0.28486 2.39108 -0.00862 3.13366 3.13278 -0.00812 -0.83871 1.24259 -2.95412 2.30308 -1.89881 0.18766 0.00582 -3.13560 -3.13281 0.00895 -1.16458 0.93731 3.03254 1.97396 -2.20734 -0.11211 0.00944 -3.13285 -3.11640 0.02449 -0.00802 3.13341 3.11782 -0.02394 -2.64356 -0.53219 1.55315 0.51425 2.62561 -1.57223 0.00009 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00014 0.00006 -0.00001 0.00005 0.00006 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00003 0.00003 0.00002 0.00001 0.00002 0.00002 0.00001 0.00003 0.00004 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00006 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00001 -0.00013 -0.00003 0.00016 -0.00006 0.00009 -0.00005 -0.00004 0.00002 0.00004 0.00000 -0.00002 -0.00004 -0.00011 0.00007 0.00011 -0.00002 -0.00003 -0.00001 0.00011 -0.00002 -0.00003 0.00006 0.00022 0.00003 -0.00020 -0.00025 0.00002 -0.00004 0.00010 0.00007 -0.00012 -0.00015 0.00032 0.00024 0.00033 0.00054 0.00046 0.00055 0.00014 0.00010 0.00020 0.00015 0.00011 0.00008 0.00016 0.00005 0.00002 0.00010 0.00006 0.00003 0.00009 0.00006 0.00036 0.00020 0.00030 0.00033 0.00017 0.00027 0.00001 0.00006 0.00006 0.00010 -0.00011 -0.00009 -0.00016 -0.00013 -0.00022 -0.00012 -0.00018 -0.00017 -0.00008 -0.00013 0.00020 -0.00001 -0.00004 -0.00004 -0.00004 0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00002 -0.00004 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00001 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00011 -0.00012 0.00001 0.00003 -0.00004 -0.00001 -0.00005 0.00005 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00001 -0.00003 -0.00001 -0.00005 0.00002 0.00000 -0.00002 0.00007 0.00005 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00004 0.00004 -0.00002 0.00000 -0.00002 0.00004 0.00006 -0.00004 0.00000 -0.00001 -0.00004 0.00015 0.00020 0.00013 -0.00003 -0.00005 -0.00008 -0.00010 -0.00001 -0.00003 0.00004 0.00002 0.00004 -0.00004 0.00004 -0.00001 -0.00009 -0.00001 0.00004 -0.00001 0.00006 0.00002 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00006 0.00002 0.00105 0.00103 0.00101 0.00104 0.00101 0.00099 -0.00001 0.00004 -0.00001 0.00003 -0.00003 0.00001 -0.00003 0.00001 -0.00150 -0.00144 -0.00148 -0.00151 -0.00144 -0.00149 0.00007 0.00004 -0.00005 0.00000 0.00002 0.00001 0.00002 -0.00005 -0.00003 -0.00003 0.00004 -0.00006 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00003 0.00001 0.00000 0.00017 -0.00017 0.00001 0.00003 -0.00004 -0.00001 -0.00008 0.00008 -0.00005 0.00003 0.00002 0.00002 -0.00006 0.00004 0.00003 -0.00001 -0.00002 -0.00001 -0.00003 0.00003 -0.00014 -0.00004 0.00023 -0.00002 0.00004 -0.00004 -0.00005 0.00003 0.00003 0.00003 -0.00005 0.00001 -0.00013 0.00006 0.00009 0.00001 0.00003 -0.00005 0.00010 -0.00003 -0.00006 0.00020 0.00042 0.00016 -0.00023 -0.00031 -0.00006 -0.00014 0.00009 0.00004 -0.00008 -0.00013 0.00036 0.00020 0.00037 0.00053 0.00037 0.00054 0.00018 0.00009 0.00026 0.00017 0.00014 0.00010 0.00014 0.00006 0.00002 0.00006 0.00010 0.00003 0.00015 0.00008 0.00141 0.00123 0.00131 0.00136 0.00118 0.00126 0.00000 0.00009 0.00004 0.00014 -0.00015 -0.00008 -0.00019 -0.00012 -0.00173 -0.00156 -0.00166 -0.00168 -0.00152 -0.00162 2.81467 1.87302 2.70109 2.69818 2.86965 2.67254 2.87287 2.67782 2.88039 2.67648 2.67416 2.87047 2.07424 2.07434 2.08972 2.08347 2.08624 2.09414 2.08508 2.09143 2.09009 2.08486 2.08694 2.08696 2.09332 1.88460 2.08854 2.08376 2.11074 2.08377 2.10818 2.09123 2.08088 2.12972 2.07257 2.06049 2.11127 2.11131 2.12541 2.07613 2.08164 2.12722 2.07632 2.07964 1.97075 1.91261 1.79979 1.94437 1.94434 1.88516 1.94143 1.94294 1.93719 1.86766 1.89769 1.87407 1.95235 1.96364 1.92825 1.86665 1.87363 1.87492 1.94716 1.94640 1.93771 1.88655 1.87149 1.87097 0.86237 -1.31608 2.96294 0.00589 -3.13559 -3.11810 0.02361 -0.00466 3.13382 3.11906 -0.02565 1.24792 -2.87420 -0.76780 -1.87584 0.28523 2.39162 -0.00844 3.13375 3.13304 -0.00795 -0.83856 1.24269 -2.95398 2.30314 -1.89879 0.18772 0.00592 -3.13557 -3.13266 0.00904 -1.16317 0.93853 3.03384 1.97532 -2.20616 -0.11086 0.00944 -3.13276 -3.11636 0.02463 -0.00816 3.13333 3.11763 -0.02406 -2.64528 -0.53376 1.55149 0.51257 2.62409 -1.57385 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000011 0.002739 0.000635 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.135071e-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 1 1 2 2 2 3 3 4 4 5 5 5 6 7 8 8 9 9 9 10 10 10 11 11 11 8 25 3 4 8 6 9 7 10 6 7 11 12 13 14 15 16 17 18 19 20 21 22 23 24 1.4894 0.9911 1.4294 1.4278 1.5185 1.4142 1.5202 1.4171 1.5243 1.4163 1.4151 1.519 1.0976 1.0977 1.1058 1.1025 1.104 1.1082 1.1034 1.1067 1.106 1.1033 1.1044 1.1044 1.1077 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 3 3 4 2 2 6 2 2 7 6 6 7 3 3 5 4 4 5 1 1 1 2 2 14 3 3 3 16 16 17 4 4 4 19 19 20 5 5 5 22 22 23 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 25 4 8 8 6 9 9 7 10 10 7 11 11 5 12 12 5 13 13 2 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 107.9788 119.6648 119.3811 120.9463 119.3909 120.7881 119.8211 119.2262 122.0286 118.745 118.0603 120.965 120.9684 121.7761 118.9568 119.2671 121.879 118.9653 119.1557 112.9166 109.5867 103.119 111.4119 111.405 107.9988 111.2368 111.3198 110.9952 107.012 108.7277 107.3742 111.8594 112.5116 110.4799 106.9589 107.3476 107.4198 111.5635 111.519 111.0254 108.0852 107.2304 107.2026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 4 4 8 8 3 3 8 8 3 3 3 4 4 4 2 2 9 9 2 2 2 6 6 6 2 2 10 10 2 2 2 7 7 7 7 7 11 11 6 6 11 11 6 6 6 7 7 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 3 3 3 3 4 4 4 4 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 6 6 6 6 7 7 7 7 11 11 11 11 11 2 14 15 6 9 6 9 7 10 7 10 1 14 15 1 14 15 5 12 5 12 16 17 18 16 17 18 5 13 5 13 19 20 21 19 20 21 3 12 3 12 4 13 4 13 22 23 24 22 23 49.3986 -75.4299 169.755 0.3507 -179.6384 -178.6505 1.3604 -0.2719 179.5524 178.7134 -1.4624 71.48 -164.6908 -44.013 -107.5081 16.3212 136.999 -0.4941 179.5456 179.4951 -0.4652 -48.0543 71.1953 -169.2588 131.9567 -108.7937 10.7521 0.3335 -179.6569 -179.4966 0.513 -66.7254 53.7038 173.7515 113.0997 -126.4712 -6.4235 0.5406 -179.4992 -178.5568 1.4034 -0.4594 179.531 178.638 -1.3716 -151.4647 -30.4924 88.9891 29.4642 150.4365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,9,10,6,7,8,5,3,4,2,1/E:(2,3)(4,5)(8,9)/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:25OC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s4s5;s1s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.378351 0.000000 3.215421 1.394809 0.000000 3.215773 1.394810 2.415900 0.000000 4.939055 2.789771 2.416032 2.416031 0.000000 4.439358 2.415924 1.394929 2.789608 1.394756 0.000000 4.439687 2.416016 2.789777 1.394918 1.394934 2.415900 0.000000 1.420884 1.495819 2.503515 2.504199 4.285590 3.785751 3.786257 0.000000 3.447386 2.515332 1.493869 3.792703 3.775268 2.488938 4.283481 2.912761 0.000000 3.445991 2.514836 3.792353 1.493795 3.775497 4.283248 2.489204 2.913166 5.029900 0.000000 6.386788 4.281100 3.781915 3.781718 1.491329 2.500083 2.499892 5.776918 4.987544 4.987633 0.000000 5.254752 3.403248 2.158105 3.877151 2.152402 1.087553 3.399729 4.659998 2.691269 5.370749 2.702558 0.000000 5.255132 3.403320 3.877190 2.158193 2.152376 3.399528 1.087423 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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 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 1 O 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 1.13227 0.85955 0.94335 0.88473 1.21343 1.26604 0.99152 0.45555 0.45574 0.21816 1.17426 0.81379 0.74691 0.43090 0.90485 0.92692 0.81125 -0.06889 -0.03069 0.24274 1.17436 0.81384 0.75997 0.34834 0.93215 0.91775 0.75341 -0.12385 -0.17064 0.19427 1.17435 0.81386 0.75791 0.34245 0.93184 0.91436 0.76205 -0.13179 -0.17539 0.21331 1.17437 0.81397 0.76164 0.33733 0.91164 0.93595 0.75341 -0.12000 -0.28077 0.19279 1.17432 0.81393 0.74858 0.55525 0.92586 0.93138 0.79047 0.20879 0.25077 0.25840 1.17432 0.81394 0.74797 0.55419 0.92419 0.93144 0.79247 0.20485 0.25417 0.25879 1.17426 0.81412 0.73644 0.70036 0.88201 0.98851 0.77493 0.11792 0.21869 0.07873 1.17414 0.81426 0.72329 0.72719 0.93689 0.89139 0.93089 0.24128 0.18190 0.23579 1.17414 0.81426 0.72376 0.71909 0.93176 0.89625 0.92864 0.23464 0.18286 0.23093 1.17415 0.81429 0.72553 0.71480 0.88839 0.93961 0.92892 0.15413 0.24904 0.23179 0.52142 0.23073 0.52157 0.23139 0.52512 0.26789 0.52223 0.25058 0.51107 0.23335 0.51313 0.25582 0.51597 0.25319 0.51238 0.24779 0.51552 0.26573 0.51538 0.24806 0.51434 0.26213 0.51432 0.26119 0.51210 0.25144 0.49609 0.16082 -1.9091 -0.7886 -0.4888 2.1226 -71.8923 -60.8981 -67.2709 -1.9761 -3.6178 -1.6283 -5.2052 5.7890 -0.5838 -1.9761 -3.6178 -1.6283 -49.6752 1.0381 3.4621 -1.7954 -4.0025 -11.7102 6.1458 -2.2218 0.8623 -4.4080 -1631.2193 -876.3618 -139.5282 -7.5069 -38.6869 3.3721 2.4782 20.5125 -2.8359 -384.0024 -267.7410 -175.3699 -10.5695 -1.3836 -5.5671 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,9,10,6,7,8,5,3,4,2,1/E:(2,3)(4,5)(8,9)/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:25OC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s4s5;s1s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.507142 0.000000 3.191658 1.429380 0.000000 3.523746 1.427813 2.470214 0.000000 5.130645 2.861902 2.473005 2.475602 0.000000 4.475424 2.455070 1.414244 2.830126 1.416348 0.000000 4.715574 2.454079 2.827154 1.417063 1.415086 2.427780 0.000000 1.489423 1.518541 2.545375 2.564087 4.380198 3.841542 3.854787 0.000000 3.237483 2.564927 1.520247 3.870147 3.856039 2.539605 4.347241 2.952777 0.000000 3.917926 2.582717 3.884251 1.524255 3.851856 4.353647 2.531587 3.017275 5.147594 0.000000 6.609418 4.380763 3.864219 3.866761 1.519019 2.554873 2.553829 5.899123 5.091619 5.081491 0.000000 5.219925 3.445716 2.169788 3.927739 2.175060 1.097629 3.424129 4.713388 2.725371 5.451239 2.756331 0.000000 5.585493 3.445070 3.924832 2.172456 2.172760 3.423637 1.097685 4.733534 5.444918 2.707940 2.753186 4.332404 0.000000 2.132026 2.180577 3.459430 2.682635 4.904576 4.626487 4.089572 1.105831 4.024818 2.542690 6.398183 5.586003 4.781378 0.000000 2.044361 2.177983 2.764410 3.382551 4.892081 4.135112 4.565239 1.102535 2.698603 3.925066 6.382314 4.855667 5.501308 1.786592 0.000000 2.539193 2.812374 2.178484 4.183396 4.557325 3.336907 4.865944 2.754199 1.103985 5.286554 5.855862 3.596879 5.943651 3.852893 2.558153 0.000000 3.628021 2.967192 2.182703 4.284509 4.456111 3.207098 4.862488 3.085554 1.108164 5.447800 5.685558 3.382995 5.940310 4.053061 2.457883 1.778390 0.000000 4.190166 3.473088 2.174997 4.640753 4.048019 2.634695 4.843073 4.032298 1.103385 6.025150 5.034727 2.359437 5.919331 5.106722 3.794058 1.794003 1.782058 0.000000 4.231203 2.965291 4.291437 2.191897 4.481934 4.881792 3.233110 3.102090 5.427954 1.106734 5.716746 5.960538 3.414367 2.380668 3.796693 5.611613 5.506780 6.377666 0.000000 3.447084 2.891651 4.251517 2.199435 4.554694 4.900368 3.318041 2.918958 5.353885 1.106005 5.832011 5.979037 3.542570 2.349401 3.939270 5.262318 5.724930 6.271707 1.778253 0.000000 4.926672 3.483719 4.640789 2.171942 4.017350 4.828224 2.603255 4.099885 6.017165 1.103274 4.991957 5.902921 2.310895 3.637170 5.008921 6.219031 6.373351 6.806992 1.780511 1.780748 0.000000 7.051912 4.900597 4.624075 4.118723 2.181779 3.429778 2.719524 6.395107 5.948302 5.100019 1.104369 3.753308 2.506971 6.773702 7.014313 6.610396 6.594037 5.962235 5.826113 5.817037 4.787219 0.000000 6.932159 4.900401 4.118707 4.623635 2.181226 2.723551 3.425045 6.388721 5.119554 5.936602 1.104372 2.516981 3.744829 7.023632 6.816223 5.867805 5.802660 4.834912 6.619750 6.586518 5.923241 1.787874 0.000000 7.255036 4.877949 4.354535 4.362977 2.177583 3.081680 3.088505 6.372305 5.519996 5.518571 1.107719 3.185513 3.195731 6.820200 6.735971 6.405338 5.932438 5.454471 5.980015 6.396206 5.408680 1.780845 1.780530 0.000000 0.991136 2.612462 3.373289 3.318567 4.927968 4.463095 4.424323 2.027818 3.707617 3.630772 6.349460 5.257294 5.199525 2.484322 2.866787 3.061133 4.295287 4.561453 4.170239 3.019353 4.519335 6.659348 6.672966 7.100176 0.000000 1.5593162 0.8588321 0.5882383 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4299 LenP2D= 15025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.13D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -463.788447446385 -463.877754223693 -0.089306777308 -464.039780604836 -0.162026381144 -464.046383086146 -0.006602481310 -464.049645904902 -0.003262818756 -464.049720180059 -0.000074275157 -464.049737453138 -0.000017273079 -464.049718453123 0.000019000015 -464.049718767614 -0.000000314491 -464.049718873040 -0.000000105426 -464.049718981376 -0.000000108335 -464.049718990763 -0.000000009387 -464.049718991140 -0.000000000377 -464.049718991171 -0.000000000031 -464.049718991171 0.000000000000 -464.049718991 15 4.624898267090e+02 -2.302842939341e+03 7.648927886703e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 402653184 MDV= 356577361 LenX= 356577361 LenY= 356557876 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.51078828e-01 -3.10265618e-01 -1.92304479e-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 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032627904 0.014753638 0.024655545 0.008995316 0.002203161 -0.012891259 -0.004124336 0.017152268 0.000109088 -0.004505828 -0.015202725 -0.000286203 -0.013003467 -0.000321072 0.003117487 -0.001167868 0.001531579 0.000803274 -0.001541624 -0.001732027 0.001105159 -0.005579704 -0.005479033 -0.020496113 0.000874552 0.008980777 0.002466779 -0.000270489 -0.009796058 0.000615288 -0.007508041 -0.000037610 0.004421202 -0.002419421 0.005295683 0.000918364 -0.002521139 -0.005447041 0.000932586 -0.001402550 -0.009313149 -0.007306657 0.001391706 0.007448900 0.002384846 0.007879348 0.000365259 0.000829717 0.006306037 0.003218087 -0.005184053 -0.004269082 0.003315904 0.000024149 0.006657862 -0.003191361 -0.004592234 0.008623563 -0.002636098 0.001001579 -0.003839982 -0.003285795 0.000589500 -0.003560076 -0.005415091 0.000807808 -0.003498536 0.005415650 0.000769261 -0.007035486 -0.000025557 -0.005382201 -0.007108658 -0.007798289 0.010587086 0.032627904 0.007875916 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -464.062715569626 -464.062725779954 -0.000010210328 -464.062725330222 0.000000449732 -464.062725948305 -0.000000618083 -464.062725951484 -0.000000003179 -464.062725955764 -0.000000004280 -464.062725955824 -0.000000000060 -464.062725955821 0.000000000003 -464.062725955831 -0.000000000010 -464.062725956 9 4.616228293207e+02 -2.276047019860e+03 7.520928162576e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 402653184 MDV= 356577361 LenX= 356577361 LenY= 356557876 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= 9591 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 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 -18.753059 -9.938820 -9.914024 -9.911303 -9.910427 -9.902739 -9.894577 -9.894149 -9.892859 -9.890541 -9.881384 -0.915239 -0.779643 -0.711582 -0.704824 -0.643883 -0.630763 -0.609013 -0.580331 -0.515069 -0.505004 -0.451681 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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 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 1 O 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 1.13240 0.85945 0.94961 0.90862 1.23009 1.23385 0.95905 0.49196 0.45401 0.21935 1.17435 0.81386 0.74498 0.47971 0.88767 0.90927 0.80035 -0.08083 -0.07119 0.24798 1.17443 0.81389 0.75856 0.38799 0.91761 0.90322 0.74545 -0.11765 -0.17246 0.19600 1.17443 0.81392 0.75572 0.39854 0.91604 0.89706 0.75459 -0.11272 -0.16713 0.21543 1.17443 0.81402 0.75971 0.37506 0.89816 0.92265 0.74893 -0.12214 -0.25572 0.19632 1.17437 0.81397 0.74824 0.57356 0.91510 0.92328 0.78353 0.18308 0.23745 0.26437 1.17437 0.81398 0.74817 0.56848 0.91195 0.92324 0.78533 0.18746 0.23788 0.26655 1.17437 0.81411 0.73484 0.72195 0.86685 0.96323 0.76742 0.12170 0.23011 0.10689 1.17418 0.81429 0.72100 0.74258 0.93370 0.87774 0.92492 0.23507 0.17690 0.24000 1.17419 0.81429 0.72193 0.73538 0.92605 0.88209 0.92118 0.25024 0.18671 0.22977 1.17420 0.81432 0.72349 0.73006 0.87369 0.93449 0.92287 0.15503 0.25357 0.23332 0.51706 0.24603 0.51726 0.24805 0.51892 0.25918 0.51674 0.26551 0.50489 0.22805 0.50753 0.26623 0.51246 0.26267 0.50821 0.25577 0.50998 0.26556 0.51229 0.25412 0.51038 0.26610 0.51024 0.26509 0.50694 0.25820 0.48975 0.17481 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 O C C C C C C C C C C H H H H H H H H H H H H H H -0.438397 0.093870 0.392952 0.354113 0.488566 -0.616943 -0.617417 -0.501487 -0.840379 -0.841829 -0.815038 0.236905 0.234689 0.221905 0.217744 0.267069 0.226247 0.224871 0.236014 0.224468 0.233594 0.223522 0.224671 0.234855 0.335439 0.00000 -6.56506664e-01 -4.77529903e-01 -9.06125086e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6687 -1.2138 -0.2303 2.0762 -70.3096 -61.7271 -67.1211 -3.9162 -2.3535 -1.5259 -3.9237 4.6588 -0.7352 -3.9162 -2.3535 -1.5259 -51.1534 -2.7933 5.5878 -3.4572 -12.8079 -6.5493 10.2687 -1.8610 -0.4440 -5.5103 -1700.2109 -914.9322 -137.9196 -59.0338 -24.7061 -20.7792 -11.6252 25.8358 -16.3059 -407.7921 -270.2167 -184.9734 -20.1861 -6.7429 -11.9292 0 -464.062726 3.588E-9 1.994E-5 -2.9171435,3.4637116,-0.5465681,-2.9116058,-1.749776,-1.1345064 C01 [X(C10H14O1)] -0.6565067 -0.4775299 -0.0906125 @ 0.000052347 0.000013655 0.000064379 -0.000001933 0.000025782 -0.000010228 0.000007037 -0.000022218 -0.000001136 0.000003129 -0.000012427 0.000005201 -0.000022017 0.000018137 0.000003102 -0.000013819 -0.000011652 -0.000015932 0.000026367 -0.000001844 0.000028571 -0.000047132 -0.000037482 -0.000106764 -0.000015832 0.000014485 0.000008413 -0.000012927 0.000008081 -0.000007645 0.000020693 -0.000009446 0.000024947 0.000003148 0.000001912 0.000001671 0.000000298 0.000001249 0.000005437 -0.000001834 0.000002248 0.000013647 -0.000012033 0.000004322 0.000002303 0.000000691 0.000001137 -0.000008485 0.000000544 -0.000000915 -0.000004701 0.000001367 -0.000006970 -0.000006496 0.000009824 0.000002936 0.000005278 0.000003493 0.000001671 0.000003552 0.000005309 0.000004640 -0.000006990 0.000001640 -0.000002598 -0.000010161 -0.000000815 -0.000008830 0.000010709 -0.000003106 0.000011814 0.000002194 -0.000004440 0.000002313 -0.000000866 136.1064 AuxInfo=1/0/N:11,9,10,6,7,8,5,3,4,2,1/E:(2,3)(4,5)(8,9)/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:25OC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s4s5;s1s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000020139 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,9,10,6,7,8,5,3,4,2,1/E:(2,3)(4,5)(8,9)/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:25OC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s4s5;s1s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5832.inp" -scrdir="/scratch/" chk=000020139-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 000020139 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000345 0.000057 0.172900 0.034608 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.234901e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 598.2686507129 138 320 138 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 25 25 25 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 0 136.1064 AuxInfo=1/0/N:11,9,10,6,7,8,5,3,4,2,1/E:(2,3)(4,5)(8,9)/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:25OC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s4s5;s1s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.507142 0.000000 3.191657 1.429380 0.000000 3.523745 1.427813 2.470213 0.000000 5.130645 2.861902 2.473006 2.475601 0.000000 4.475424 2.455070 1.414244 2.830126 1.416348 0.000000 4.715573 2.454079 2.827154 1.417063 1.415086 2.427780 0.000000 1.489423 1.518541 2.545375 2.564086 4.380198 3.841542 3.854787 0.000000 3.237483 2.564927 1.520247 3.870146 3.856038 2.539605 4.347240 2.952777 0.000000 3.917926 2.582717 3.884250 1.524255 3.851856 4.353648 2.531587 3.017275 5.147594 0.000000 6.609418 4.380764 3.864220 3.866761 1.519019 2.554873 2.553830 5.899123 5.091619 5.081491 0.000000 5.219924 3.445716 2.169788 3.927739 2.175060 1.097629 3.424129 4.713388 2.725370 5.451239 2.756331 0.000000 5.585492 3.445070 3.924832 2.172456 2.172760 3.423638 1.097685 4.733534 5.444918 2.707940 2.753186 4.332404 0.000000 2.132025 2.180577 3.459429 2.682635 4.904576 4.626488 4.089572 1.105830 4.024818 2.542690 6.398184 5.586003 4.781378 0.000000 2.044361 2.177983 2.764410 3.382551 4.892080 4.135112 4.565239 1.102536 2.698603 3.925066 6.382314 4.855666 5.501308 1.786593 0.000000 2.539193 2.812375 2.178484 4.183396 4.557325 3.336908 4.865945 2.754199 1.103985 5.286555 5.855863 3.596880 5.943652 3.852893 2.558153 0.000000 3.628021 2.967192 2.182703 4.284509 4.456111 3.207098 4.862487 3.085555 1.108164 5.447800 5.685558 3.382995 5.940310 4.053061 2.457883 1.778391 0.000000 4.190166 3.473088 2.174998 4.640753 4.048019 2.634695 4.843073 4.032299 1.103385 6.025150 5.034728 2.359437 5.919331 5.106722 3.794058 1.794003 1.782057 0.000000 4.231203 2.965292 4.291438 2.191897 4.481934 4.881793 3.233110 3.102090 5.427955 1.106734 5.716747 5.960538 3.414367 2.380668 3.796694 5.611613 5.506780 6.377666 0.000000 3.447084 2.891651 4.251516 2.199435 4.554693 4.900368 3.318041 2.918958 5.353885 1.106005 5.832011 5.979036 3.542570 2.349401 3.939271 5.262318 5.724930 6.271706 1.778254 0.000000 4.926672 3.483719 4.640788 2.171942 4.017350 4.828224 2.603255 4.099885 6.017165 1.103275 4.991957 5.902921 2.310894 3.637170 5.008921 6.219031 6.373351 6.806992 1.780511 1.780748 0.000000 7.051912 4.900598 4.624075 4.118723 2.181779 3.429778 2.719524 6.395107 5.948302 5.100019 1.104368 3.753308 2.506971 6.773703 7.014314 6.610397 6.594037 5.962235 5.826114 5.817037 4.787219 0.000000 6.932159 4.900402 4.118708 4.623635 2.181227 2.723552 3.425046 6.388721 5.119554 5.936603 1.104373 2.516982 3.744829 7.023632 6.816223 5.867805 5.802660 4.834912 6.619751 6.586518 5.923241 1.787874 0.000000 7.255035 4.877949 4.354535 4.362977 2.177583 3.081680 3.088505 6.372305 5.519996 5.518571 1.107719 3.185513 3.195731 6.820200 6.735971 6.405338 5.932438 5.454471 5.980015 6.396205 5.408680 1.780845 1.780529 0.000000 0.991136 2.612462 3.373289 3.318567 4.927967 4.463095 4.424323 2.027818 3.707617 3.630772 6.349460 5.257294 5.199525 2.484322 2.866787 3.061133 4.295287 4.561453 4.170239 3.019353 4.519336 6.659348 6.672967 7.100176 0.000000 C10H14O 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 0 136.1064 AuxInfo=1/0/N:11,9,10,6,7,8,5,3,4,2,1/E:(2,3)(4,5)(8,9)/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:25OC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s4s5;s1s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5593162 0.8588322 0.5882383 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= 4465 NPrTT= 22428 LenC2= 4299 LenP2D= 15025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.13D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -463.823805684001 -463.901396204725 -0.077590520724 -464.049027307437 -0.147631102711 -464.056666771970 -0.007639464533 -464.062508034600 -0.005841262630 -464.062745541656 -0.000237507056 -464.062762766196 -0.000017224540 -464.062763480648 -0.000000714452 -464.062708537428 0.000054943220 -464.062708687298 -0.000000149871 -464.062708753213 -0.000000065914 -464.062708899499 -0.000000146286 -464.062708900185 -0.000000000686 -464.062708900224 -0.000000000039 -464.062708900249 -0.000000000025 -464.062708900252 -0.000000000003 -464.062708900 16 4.616228751637e+02 -2.276047224638e+03 7.520929898613e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 402653184 MDV= 356577129 LenX= 356577129 LenY= 356557644 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348533. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.10D-15 1.28D-09 XBig12= 2.46D+02 9.70D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.10D-15 1.28D-09 XBig12= 6.33D+01 1.34D+00. 75 vectors produced by pass 2 Test12= 5.10D-15 1.28D-09 XBig12= 1.92D-01 5.57D-02. 75 vectors produced by pass 3 Test12= 5.10D-15 1.28D-09 XBig12= 2.58D-05 6.96D-04. 40 vectors produced by pass 4 Test12= 5.10D-15 1.28D-09 XBig12= 3.56D-09 9.22D-06. 3 vectors produced by pass 5 Test12= 5.10D-15 1.28D-09 XBig12= 2.28D-13 6.63D-08. 1 vectors produced by pass 6 Test12= 5.10D-15 1.28D-09 XBig12= 3.33D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 344 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.452 0.310 124.202 4.344 1.019 69.340 248.832 3.008 226.112 9.720 1.882 112.593 (Enter /mnt/data/applications/G09/g09/l716.exe) PT812.100S 2017-04-27T01:37:56.000+02:00 -18.75306 -9.93883 -9.91401 -9.91130 -9.91042 -9.90274 -9.89458 -9.89414 -9.89285 -9.89054 -9.88138 -0.91524 -0.77964 -0.71158 -0.70482 -0.64388 -0.63077 -0.60901 -0.58033 -0.51506 -0.50500 -0.45168 -0.43740 -0.40886 -0.38619 -0.37867 -0.36887 -0.36553 -0.36277 -0.35683 -0.35344 -0.35141 -0.33991 -0.31787 -0.30350 -0.29019 -0.28841 -0.27011 -0.21680 -0.20915 -0.20249 -0.04047 -0.02788 0.05045 0.08152 0.09497 0.09818 0.10356 0.11077 0.13024 0.13828 0.14211 0.15035 0.15587 0.16024 0.16128 0.16770 0.17046 0.17792 0.18576 0.19071 0.20429 0.22197 0.23899 0.24740 0.25862 0.26907 0.26924 0.27762 0.29568 0.30124 0.31113 0.32047 0.33328 0.34626 0.36260 0.37748 0.38322 0.38751 0.39199 0.41714 0.42145 0.43074 0.43942 0.44953 0.45281 0.46315 0.47217 0.48714 0.50035 0.51785 0.56253 0.60349 0.64159 0.66019 0.66640 0.67310 0.75912 0.76454 0.78373 0.79309 0.83263 0.85319 0.89717 0.90862 0.92406 0.96361 0.99398 1.01153 1.02258 1.04647 1.06829 1.07584 1.09276 1.11938 1.12227 1.13661 1.16010 1.17796 1.18989 1.22362 1.27766 1.28991 1.32987 1.37688 1.41949 1.67045 22.31006 22.54862 22.59685 22.61244 22.63521 22.64456 22.65495 22.71131 22.71489 22.82530 41.49161 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 O C C C C C C C C C C H H H H H H H H H H H H H H -0.438386 0.093559 0.393207 0.354276 0.488440 -0.616955 -0.617283 -0.501480 -0.840419 -0.841859 -0.815024 0.236926 0.234636 0.221898 0.217757 0.267079 0.226238 0.224857 0.236004 0.224454 0.233580 0.223519 0.224678 0.234859 0.335440 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.102947 0.093559 0.393207 0.354276 0.488440 -0.380029 -0.382647 -0.061825 -0.122246 -0.147821 -0.131968 0.00000 6.87078796e-01 4.35456519e-01 -7.49587799e-02 1.40451865e+02 3.09923812e-01 1.24202149e+02 4.34398075e+00 1.01946830e+00 6.93395411e+01 -12.6740 -7.1523 -5.3274 -0.0011 -0.0010 -0.0004 8.7270 81.9652 83.3414 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 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 -11.9263 81.9588 83.3081 145.0141 158.1226 172.2374 214.3942 222.0329 267.4642 291.6275 300.8374 352.8556 392.7162 476.1298 493.8997 523.2857 538.5709 561.7743 585.7402 716.4732 775.4804 865.7701 888.4711 896.4883 916.2096 956.5221 977.2716 1014.7987 1018.1518 1039.1651 1046.3284 1050.6748 1054.4262 1148.4560 1161.0416 1219.0372 1258.7928 1293.6682 1314.8702 1367.9485 1374.7570 1395.7535 1396.5110 1400.1851 1415.7918 1445.3233 1468.1821 1472.9081 1473.6362 1474.9515 1484.4282 1487.4459 1504.5983 1589.2527 1620.0798 2971.9572 2973.2763 2974.7772 3006.2834 3050.6201 3054.2291 3054.8022 3072.3639 3082.3885 3083.3146 3090.3329 3110.6797 3115.1445 3556.4444 1.0158 3.4030 3.8018 1.0550 1.0874 2.7632 3.7073 2.8023 2.3795 1.5370 2.1723 1.8036 4.6728 3.5709 3.2488 3.0041 4.0537 4.1535 3.2302 3.2197 3.8552 1.3170 2.2210 1.3128 6.4246 3.5188 1.4079 1.6505 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