Gaussian 09 GINC-KIMIK2077 CBGUSER 000000736 EM64L-G09RevD.01 13-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 168.06059999999997 0 1 AuxInfo=1/0/N:11,9,7,8,10,12,5,2,3,4,6,1/CRV:6.3,11.1/rA:22OOOOOO1CCCCCC3HHHHHHHHHH/rB:;;;;;s2;s3s7;s1s7;s4s8;s5s9;s1s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10188.inp" -scrdir="/scratch/" chk=000000736.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 000000736 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 9 12 7 19 8 20 10 21 11 22 12 8 9 13 10 14 11 15 12 16 17 18 1.4436 1.3623 1.4267 0.9725 1.4317 0.9726 1.4171 0.9725 1.4156 0.9724 1.2258 1.5334 1.5354 1.097 1.5267 1.0961 1.5257 1.0985 1.5136 1.0957 1.0942 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 8 10 11 2 2 2 8 8 9 3 3 3 7 7 10 1 1 1 7 7 11 4 4 4 8 8 12 5 5 5 9 9 17 1 1 6 1 2 3 4 5 7 7 7 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 12 12 12 12 19 20 21 22 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 9 17 18 17 18 18 6 10 10 118.5397 107.5356 107.3453 107.5741 107.1651 108.3646 109.1486 107.4222 111.8899 110.0708 109.8247 107.9952 109.1304 106.2498 111.4112 111.9049 109.9629 110.9501 107.2882 107.5674 111.9669 111.2377 107.6172 110.5331 108.9967 107.5523 109.7672 111.0589 108.8718 108.5217 108.9723 107.7119 111.2884 110.8822 109.3729 122.1809 113.9583 123.8606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 12 12 12 9 9 19 19 19 20 20 20 21 21 21 22 22 22 2 2 2 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 3 3 3 7 7 7 14 14 14 1 1 1 7 7 7 15 15 15 4 4 8 8 16 16 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 12 12 7 7 7 8 8 8 10 10 10 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 7 11 15 6 10 8 9 13 7 10 14 8 12 16 9 17 18 3 10 14 3 10 14 3 10 14 1 11 15 1 11 15 1 11 15 4 12 16 4 12 16 4 12 16 5 17 18 5 17 18 5 17 18 1 6 1 6 1 6 -54.1378 -176.7306 67.7372 -172.7782 7.0575 -62.1953 175.7243 56.6966 178.1297 56.8682 -61.6547 -174.3765 64.9006 -52.9832 179.8937 -58.7697 59.7865 129.473 -110.6929 12.8752 -110.1386 9.6955 133.2637 12.2685 132.1026 -104.3292 162.4083 -77.7533 42.7032 42.4781 162.3165 -77.227 -80.0693 39.7691 160.2256 -55.7498 64.5128 -175.0443 -174.9099 -54.6474 65.7955 60.4252 -179.3122 -58.8693 -58.5153 -178.4174 59.5981 179.5247 59.6226 -62.3618 56.9839 -62.9182 175.0973 169.2207 -10.9467 48.0293 -132.1381 -73.7307 106.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 132 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 4054 LenP2D= 14352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.83D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00111 0.00336 0.00548 0.00869 0.01019 0.01227 0.01396 0.02994 0.03426 0.04101 0.04465 0.04774 0.05089 0.05478 0.05663 0.05795 0.06275 0.06562 0.06784 0.07118 0.08235 0.08339 0.11027 0.11794 0.13399 0.14504 0.15890 0.16022 0.16329 0.16538 0.17425 0.18031 0.19475 0.19979 0.21847 0.22413 0.24589 0.27766 0.29294 0.29948 0.30502 0.31273 0.33890 0.34048 0.34153 0.34195 0.34327 0.34388 0.34941 0.41615 0.42101 0.42926 0.43912 0.45599 0.52142 0.52890 0.52963 0.53282 0.90848 RFO step: Lambda=-5.65837013D-08. 1 2 0.00101692 0.00000093 0.00000073 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.85863 2.61128 2.76359 1.87184 2.74677 1.88782 2.74537 1.89028 2.77489 1.86889 2.36396 2.91884 2.91734 2.09947 2.96344 2.09832 2.86975 2.09257 2.90434 2.09609 2.09265 2.09616 2.03493 1.88942 1.85490 1.86816 1.91488 1.95498 1.87381 1.93911 1.93057 1.86647 1.89885 1.87623 1.93142 1.93083 1.94327 1.89520 1.88698 1.85713 1.86299 1.89601 2.00221 1.94679 1.89415 1.89768 1.91471 1.92177 1.96601 1.89196 1.87146 1.85341 1.94594 1.95424 1.88608 1.90729 1.91447 2.12897 2.02829 2.12572 -0.84647 -2.99217 1.25167 3.01707 -0.14565 -1.02744 3.13309 1.05879 2.68549 0.55996 -1.53102 2.35571 0.19866 -1.85705 2.98979 -1.24305 0.90933 1.60068 -2.56437 -0.48882 -2.59278 -0.47465 1.60090 -0.52767 1.59046 -2.61717 -2.98395 -0.92828 1.23425 1.16137 -3.06614 -0.90361 -0.88391 1.17176 -2.94890 -0.52841 1.59769 -2.61749 -2.61403 -0.48793 1.58007 1.58869 -2.56839 -0.50039 -1.38573 2.80763 0.72524 2.84511 0.75528 -1.32710 0.65485 -1.43498 2.76582 2.97328 -0.18940 0.85685 -2.30583 -1.22312 1.89739 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00006 0.00000 0.00000 0.00002 -0.00005 0.00000 -0.00003 0.00000 0.00004 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00027 0.00003 -0.00002 -0.00005 -0.00007 0.00002 -0.00001 0.00007 -0.00002 -0.00011 -0.00003 -0.00016 0.00001 -0.00009 0.00001 0.00023 -0.00001 -0.00027 0.00008 -0.00007 0.00000 0.00005 0.00003 0.00012 0.00019 0.00001 0.00005 -0.00002 -0.00001 0.00003 -0.00007 0.00002 -0.00006 0.00002 0.00016 -0.00012 0.00011 -0.00009 0.00002 -0.00010 0.00003 0.00011 0.00017 -0.00023 -0.00016 0.00025 0.00009 0.00015 -0.00016 -0.00017 -0.00014 0.00001 -0.00014 0.00024 -0.00021 0.00023 -0.00008 -0.00023 0.00031 0.00022 0.00013 0.00044 -0.00008 -0.00029 0.00090 0.00084 0.00084 0.00140 0.00159 0.00159 0.00069 0.00045 0.00045 0.00171 0.00193 0.00213 -0.00001 -0.00011 -0.00022 0.00002 -0.00008 -0.00020 0.00002 -0.00008 -0.00020 0.00008 0.00003 -0.00005 0.00000 -0.00004 -0.00013 0.00006 0.00002 -0.00007 -0.00060 -0.00031 -0.00053 -0.00045 -0.00016 -0.00038 -0.00046 -0.00016 -0.00039 -0.00102 -0.00108 -0.00139 -0.00104 -0.00110 -0.00141 -0.00116 -0.00122 -0.00153 0.00035 0.00014 0.00029 0.00007 0.00050 0.00029 -0.00006 -0.00010 0.00005 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00010 0.00002 0.00004 0.00010 -0.00005 -0.00001 -0.00005 0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00008 -0.00033 -0.00011 0.00006 -0.00009 -0.00004 0.00013 -0.00008 0.00002 -0.00001 0.00004 0.00005 -0.00002 0.00001 -0.00008 0.00013 -0.00006 0.00005 -0.00001 -0.00004 -0.00006 0.00004 0.00005 -0.00015 -0.00002 0.00005 0.00003 -0.00021 0.00002 0.00001 -0.00001 0.00007 0.00012 0.00001 -0.00001 0.00000 -0.00013 -0.00015 -0.00007 0.00023 0.00025 0.00002 -0.00012 -0.00007 0.00038 0.00039 0.00042 -0.00021 -0.00024 -0.00021 0.00101 0.00088 0.00106 0.00073 0.00077 0.00067 0.00075 0.00079 0.00069 0.00080 0.00084 0.00074 -0.00034 -0.00034 -0.00046 -0.00044 -0.00044 -0.00056 -0.00043 -0.00043 -0.00055 -0.00070 -0.00063 -0.00057 -0.00071 -0.00063 -0.00058 -0.00066 -0.00059 -0.00053 -0.00047 -0.00038 -0.00055 -0.00059 -0.00049 -0.00066 -0.00048 -0.00039 -0.00056 0.00019 0.00021 0.00012 0.00014 0.00005 0.00007 -0.00010 0.00017 0.00008 -0.00002 -0.00008 -0.00008 0.00001 -0.00001 0.00017 0.00000 -0.00007 0.00007 -0.00021 0.00000 -0.00014 0.00001 0.00021 0.00001 -0.00024 0.00007 -0.00009 -0.00001 0.00004 0.00006 0.00020 -0.00014 -0.00010 0.00012 -0.00011 -0.00005 0.00017 -0.00015 0.00004 -0.00007 0.00006 0.00021 -0.00014 0.00012 -0.00017 0.00015 -0.00016 0.00007 0.00010 0.00013 -0.00029 -0.00013 0.00030 -0.00006 0.00013 -0.00011 -0.00014 -0.00034 0.00003 -0.00014 0.00023 -0.00015 0.00035 -0.00007 -0.00024 0.00031 0.00009 -0.00003 0.00036 0.00014 -0.00004 0.00092 0.00072 0.00077 0.00179 0.00197 0.00201 0.00048 0.00022 0.00024 0.00272 0.00281 0.00319 0.00072 0.00066 0.00045 0.00077 0.00071 0.00049 0.00082 0.00076 0.00054 -0.00026 -0.00031 -0.00051 -0.00044 -0.00048 -0.00068 -0.00037 -0.00041 -0.00062 -0.00131 -0.00093 -0.00110 -0.00116 -0.00079 -0.00096 -0.00112 -0.00075 -0.00092 -0.00149 -0.00146 -0.00194 -0.00163 -0.00160 -0.00207 -0.00164 -0.00161 -0.00208 0.00054 0.00035 0.00040 0.00022 0.00055 0.00037 2.85853 2.61144 2.76367 1.87182 2.74669 1.88773 2.74538 1.89027 2.77506 1.86890 2.36389 2.91891 2.91713 2.09946 2.96330 2.09833 2.86996 2.09257 2.90410 2.09616 2.09256 2.09615 2.03498 1.88948 1.85510 1.86802 1.91477 1.95510 1.87370 1.93906 1.93074 1.86632 1.89889 1.87616 1.93148 1.93103 1.94312 1.89533 1.88681 1.85728 1.86283 1.89608 2.00231 1.94692 1.89386 1.89755 1.91501 1.92171 1.96614 1.89185 1.87133 1.85307 1.94598 1.95410 1.88631 1.90714 1.91482 2.12890 2.02805 2.12603 -0.84638 -2.99220 1.25203 3.01722 -0.14569 -1.02652 3.13381 1.05956 2.68728 0.56194 -1.52901 2.35620 0.19888 -1.85681 2.99251 -1.24024 0.91252 1.60140 -2.56371 -0.48837 -2.59201 -0.47394 1.60139 -0.52685 1.59122 -2.61663 -2.98422 -0.92859 1.23373 1.16094 -3.06662 -0.90430 -0.88428 1.17135 -2.94951 -0.52972 1.59676 -2.61859 -2.61519 -0.48872 1.57911 1.58757 -2.56914 -0.50131 -1.38722 2.80617 0.72331 2.84348 0.75368 -1.32917 0.65321 -1.43659 2.76374 2.97381 -0.18905 0.85725 -2.30561 -1.22256 1.89775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000014 0.004501 0.001017 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.489042e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 9 12 7 19 8 20 10 21 11 22 12 8 9 13 10 14 11 15 12 16 17 18 1.5127 1.3818 1.4624 0.9905 1.4535 0.999 1.4528 1.0003 1.4684 0.989 1.251 1.5446 1.5438 1.111 1.5682 1.1104 1.5186 1.1073 1.5369 1.1092 1.1074 1.1092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 7 8 10 11 2 2 2 8 8 9 3 3 3 7 7 10 1 1 1 7 7 11 4 4 4 8 8 12 5 5 5 9 9 17 1 1 6 1 2 3 4 5 7 7 7 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 12 12 12 12 19 20 21 22 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 9 17 18 17 18 18 6 10 10 116.593 108.2557 106.2782 107.0378 109.7143 112.0122 107.3614 111.1027 110.6138 106.9411 108.796 107.5 110.6624 110.6281 111.3411 108.5871 108.1159 106.4057 106.7413 108.6333 114.7179 111.5431 108.527 108.729 109.7049 110.1093 112.6441 108.4014 107.227 106.1925 111.4944 111.9695 108.0642 109.2796 109.691 121.9813 116.2127 121.7945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 12 12 12 9 9 19 19 19 20 20 20 21 21 21 22 22 22 2 2 2 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 3 3 3 7 7 7 14 14 14 1 1 1 7 7 7 15 15 15 4 4 8 8 16 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 9 9 9 12 12 7 7 7 8 8 8 10 10 10 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 7 11 15 6 10 8 9 13 7 10 14 8 12 16 9 17 18 3 10 14 3 10 14 3 10 14 1 11 15 1 11 15 1 11 15 4 12 16 4 12 16 4 12 16 5 17 18 5 17 18 5 17 18 1 6 1 6 1 -48.4989 -171.4386 71.7154 172.8656 -8.345 -58.8679 179.5131 60.6642 153.8675 32.0835 -87.721 134.9724 11.3823 -106.4011 171.3023 -71.2216 52.1008 91.7124 -146.9277 -28.0073 -148.5555 -27.1956 91.7248 -30.2331 91.1268 -149.9528 -170.968 -53.1868 70.717 66.5417 -175.6772 -51.7733 -50.6443 67.1369 -168.9593 -30.2758 91.5409 -149.9714 -149.773 -27.9563 90.5313 91.0254 -147.158 -28.6703 -79.3964 160.8653 41.5534 163.0128 43.2745 -76.0373 37.5201 -82.2182 158.47 170.3563 -10.8519 49.0938 -132.1143 -70.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.06059999999997 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13231 0.85932 0.94981 0.87578 1.06227 1.15529 1.23784 0.17425 0.31642 0.40960 1.13227 0.85953 0.94071 0.90845 1.28263 0.97486 1.21296 0.48367 0.20104 0.43651 1.13228 0.85950 0.94217 0.90860 1.04756 1.35327 1.06555 0.25558 0.52775 0.34198 1.13224 0.85954 0.93953 0.89928 1.01659 1.19070 1.26942 0.28492 0.38762 0.44994 1.13228 0.85952 0.94427 0.90001 1.05514 1.11996 1.29240 0.25935 0.36263 0.48837 1.13251 0.85916 0.97886 0.83969 1.22526 1.10679 1.05392 0.37601 0.25775 0.36619 1.17435 0.81403 0.74323 0.56456 0.87753 0.80575 0.90439 0.05966 0.05032 0.11707 1.17438 0.81397 0.74553 0.56455 0.89206 0.92518 0.76239 0.09942 0.19205 0.03199 1.17436 0.81398 0.74909 0.53007 0.87023 0.76828 0.94351 0.00461 0.00998 0.15814 1.17428 0.81401 0.74162 0.56884 0.74933 0.91116 0.95889 0.03824 0.07462 0.22214 1.17431 0.81415 0.74628 0.61359 0.88214 0.80793 0.94042 0.14139 0.08690 0.19279 1.17450 0.81398 0.80136 0.19953 0.81419 0.90003 0.77264 0.10802 0.09138 0.13107 0.51661 0.23500 0.52033 0.21998 0.51474 0.23720 0.51746 0.24910 0.51896 0.25743 0.51978 0.27440 0.49504 0.14940 0.48837 0.13759 0.48793 0.13945 0.49851 0.14874 1.5019 4.5305 1.4988 5.0028 -59.0934 -75.3848 -70.1007 -1.7420 -9.6303 -4.5947 9.0995 -7.1918 -1.9077 -1.7420 -9.6303 -4.5947 49.8695 43.3893 7.0532 -5.9425 -10.3515 -13.8487 -8.9453 -13.4166 1.2789 8.0736 -1096.7257 -736.8123 -224.4260 -44.8975 -47.1155 -20.6944 -9.0131 -8.6471 1.7070 -382.8845 -252.9210 -181.8269 -16.5979 -25.2090 13.1948 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:11,9,7,8,10,12,5,2,3,4,6,1/CRV:6.3,11.1/rA:22OOOOOO1CCCCCC3HHHHHHHHHH/rB:;;;;;s2;s3s7;s1s7;s4s8;s5s9;s1s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.721632 0.000000 3.919985 3.205019 0.000000 3.702050 4.932778 2.645888 0.000000 2.987129 4.088150 6.095424 6.312436 0.000000 2.303351 5.399420 4.046605 2.712659 5.194809 0.000000 2.447609 1.462431 2.418409 3.758525 3.789616 3.946808 0.000000 2.974885 2.493529 1.453528 2.456183 4.895828 3.623227 1.544582 0.000000 1.512724 2.422680 3.715367 4.165679 2.388742 3.634691 1.543791 2.539298 0.000000 2.479453 3.792697 2.486075 1.452785 4.887530 2.439863 2.570584 1.568185 2.745189 0.000000 2.432681 2.895322 4.946740 5.649951 1.468409 4.723355 2.578777 3.922076 1.518605 4.248318 0.000000 1.381829 4.229874 3.333054 2.445071 4.276471 1.250955 2.808204 2.584019 2.463585 1.536911 3.714004 0.000000 2.588541 2.131421 2.412522 4.018253 4.240636 3.838791 1.110990 2.149438 2.173206 3.045129 2.883893 2.926383 0.000000 3.770319 2.532252 2.117288 2.953429 5.204225 4.526798 2.170722 1.110383 3.041483 2.185184 4.363837 3.452091 3.018607 0.000000 2.141251 2.785032 4.134005 4.200753 2.437310 4.023762 2.205664 2.743935 1.107339 2.758278 2.145000 2.826663 3.101942 2.889082 0.000000 2.809586 4.057108 3.368507 2.109261 4.687386 3.057582 3.059108 2.188087 2.866267 1.109205 4.336720 2.145270 3.789660 2.322978 2.440975 0.000000 3.371658 2.406728 5.079922 6.181639 2.138728 5.616663 2.685663 4.124366 2.139014 4.792203 1.107384 4.530027 3.060354 4.388030 2.610085 4.869710 0.000000 2.511938 3.458470 5.134378 5.923449 2.146011 4.622779 2.959248 4.346485 2.156140 4.628442 1.109239 3.813278 2.835769 4.991982 3.040854 4.923300 1.812317 0.000000 4.436681 0.990535 2.939776 5.080224 5.063561 5.848692 2.006847 2.659476 3.288768 4.158347 3.813669 4.749520 2.392606 2.636871 3.676064 4.549074 3.290587 4.239419 0.000000 4.290403 4.125356 0.998990 2.027473 6.716087 3.887936 3.233768 1.981100 4.333587 2.432720 5.675466 3.398580 3.247751 2.536680 4.645109 3.329360 5.919235 5.858094 3.897065 0.000000 3.703601 5.584302 3.292260 1.000293 6.513590 2.110908 4.275216 3.191853 4.504121 1.990668 5.911709 2.328328 4.361456 3.849026 4.641302 2.662189 6.575457 6.045278 5.784608 2.666466 0.000000 3.776769 4.740146 6.914344 7.242428 0.988976 5.954010 4.564355 5.783328 3.260483 5.828063 2.028313 5.119047 4.888637 6.113152 3.409758 5.668980 2.486989 2.379805 5.688910 7.577011 7.402241 0.000000 1.2905598 0.7270692 0.5109049 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= 138 138 138 138 139 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 4037 LenP2D= 14259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.19D-03 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= 22 MxSgA2= 22. 1 Closed 1 0 1 -684.844269518415 -684.926125011153 -0.081855492738 -685.012323306575 -0.086198295422 -684.267401071762 0.744922234813 -685.043972426395 -0.776571354633 -685.119503629929 -0.075531203534 -685.122654232374 -0.003150602446 -685.123001947351 -0.000347714976 -685.123023773305 -0.000021825955 -685.123025218091 -0.000001444786 -685.122851037674 0.000174180417 -685.122851056575 -0.000000018900 -685.122851126208 -0.000000069633 -685.122851212960 -0.000000086752 -685.122851220602 -0.000000007642 -685.122851220810 -0.000000000208 -685.122851220830 -0.000000000020 -685.122851220828 0.000000000002 -685.122851221 18 6.831169059198e+02 -3.207190465140e+03 1.040386950065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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. 5.90880556e-01 1.78245405e+00 5.89685437e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.011782400 -0.018104039 -0.018362216 0.022756066 0.003736586 0.025724202 0.008621436 0.000131542 -0.023722224 -0.022087854 0.020054229 -0.006396202 0.002274083 -0.026456047 0.019917702 -0.012098004 -0.023648255 -0.006125949 -0.007012617 -0.002188399 -0.004310779 -0.007071160 -0.004048126 -0.001709476 0.019611409 0.013921921 0.004949842 0.005489953 -0.000629759 0.009715124 -0.007996408 0.007938648 -0.008073280 0.003228266 0.008642150 0.004985546 -0.005766906 -0.006167635 -0.011641210 0.002749612 0.005662262 0.013479528 -0.000455774 0.004440449 0.007488873 0.012958642 0.004170882 0.008385550 -0.003563766 0.015204063 0.002704023 -0.007078778 0.007512052 -0.011904617 -0.003342908 0.015296199 -0.002660415 -0.018190327 -0.004840968 -0.002592059 -0.009804087 -0.013571408 0.002599043 0.014996720 -0.007056348 -0.002451007 0.026456047 0.011691963 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -685.150044371353 -685.150062003480 -0.000017632127 -685.150060927101 0.000001076379 -685.150062220943 -0.000001293842 -685.150062238348 -0.000000017405 -685.150062249310 -0.000000010962 -685.150062249561 -0.000000000250 -685.150062249594 -0.000000000033 -685.150062249599 -0.000000000005 -685.150062250 9 6.822378916699e+02 -3.176765450091e+03 1.025579095832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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 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 -18.830919 -18.794851 -18.788068 -18.786548 -18.772918 -18.772046 -10.052384 -9.995677 -9.990589 -9.983807 -9.980829 -9.962228 -1.034686 -0.978196 -0.967503 -0.953895 -0.939106 -0.936075 -0.750782 -0.723538 -0.649090 -0.591382 -0.586306 -0.532685 -0.526709 -0.486375 -0.481861 -0.465516 -0.460856 -0.425437 -0.423062 -0.402951 -0.396154 -0.385370 -0.381784 -0.369465 -0.348748 -0.318034 -0.307628 -0.302124 -0.295141 -0.278003 -0.266363 -0.256926 -0.246621 -0.234868 -0.229049 -0.071098 -0.002969 0.009953 0.028096 0.050376 0.074021 0.079782 0.085352 0.100104 0.105112 0.116611 0.124232 0.135136 0.145518 0.152940 0.158712 0.170615 0.197884 0.202151 0.208963 0.230037 0.256589 0.267817 0.272961 0.298618 0.315639 0.331163 0.336628 0.338854 0.346239 0.362729 0.384124 0.400987 0.407523 0.420806 0.430243 0.441920 0.465903 0.495601 0.505212 0.533544 0.582808 0.613689 0.639226 0.643791 0.661294 0.708360 0.733300 0.736870 0.759716 0.771239 0.793363 0.806831 0.825846 0.843903 0.858184 0.879636 0.889702 0.908408 0.923502 0.931711 0.951212 0.993591 1.001563 1.014514 1.022821 1.063498 1.080606 1.086645 1.127678 1.163600 1.220487 1.227000 1.266167 1.427525 1.584363 1.637676 1.674844 1.704412 1.735382 1.811214 22.352070 22.461214 22.532520 22.543029 22.590243 22.629454 41.462049 41.472703 41.486106 41.494708 41.518156 41.551920 29.115159 29.118071 29.118016 29.117233 29.117977 29.118942 15.955742 15.957408 15.957690 15.958255 15.958401 15.958325 2.452278 2.493278 2.488262 2.689032 2.571707 2.690390 1.802512 1.758021 1.779244 1.725101 1.890134 1.622391 1.305726 1.559276 1.519772 1.777813 1.648954 1.910115 1.583824 1.723750 1.400481 1.819136 2.045933 1.722646 2.041516 2.150559 2.290604 2.277606 2.181123 2.340621 2.332320 2.311045 2.258819 2.254916 2.248824 2.312721 2.174804 1.837628 1.577936 1.921759 1.566085 1.904893 1.670305 1.830871 1.654337 2.335211 1.577346 1.740207 1.833519 1.807866 1.565273 1.955088 1.821728 1.979631 1.730171 1.882388 2.254525 1.910252 2.040985 1.483203 1.914329 1.822742 2.261636 1.773921 1.846306 2.079464 2.329124 1.765112 1.969448 2.504341 1.982163 1.999684 1.872159 2.884577 2.172734 2.127196 2.422006 2.554745 2.536834 2.429017 2.513785 2.596378 2.383900 2.660661 2.609731 2.688644 2.778710 2.788807 2.826479 2.935498 3.010703 2.964274 2.999848 2.843715 3.017713 2.786000 2.924286 2.835508 2.895829 2.757770 2.685935 2.699883 2.900925 2.840873 2.703397 2.993237 2.902381 3.125014 2.996965 3.536060 4.910615 4.615363 4.901649 5.075563 4.859058 5.232984 57.412514 57.405217 57.410179 57.396335 57.387819 57.374685 105.853134 105.852529 105.848657 105.846449 105.842799 105.841270 6.822378916699D+02 PT2528.700S 2017-04-13T03:12:57.000+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 O O O O O O C C C C C C H H H H H H H H H H -0.172875 -0.432618 -0.434241 -0.429783 -0.413935 -0.196130 -0.110893 -0.201523 -0.022261 -0.253119 -0.399887 0.193298 0.248387 0.259695 0.248054 0.233438 0.223613 0.205814 0.355554 0.374047 0.372619 0.352746 0.00000 -18.77205 -10.05238 -9.99568 -9.99059 -9.98381 -9.98083 -9.96223 -1.03469 -0.97820 -0.96750 -0.95390 -0.93911 -0.93608 -0.75078 -0.72354 -0.64909 -0.59138 -0.58631 -0.53269 -0.52671 -0.48638 -0.48186 -0.46552 -0.46086 -0.42544 -0.42306 -0.40295 -0.39615 -0.38537 -0.38178 -0.36947 -0.34875 -0.31803 -0.30763 -0.30212 -0.29514 -0.27800 -0.26636 -0.25693 -0.24662 -0.23487 -0.22905 -0.07110 -0.00297 0.00995 0.02810 0.05038 0.07402 0.07978 0.08535 0.10010 0.10511 0.11661 0.12423 0.13514 0.14552 0.15294 0.15871 0.17062 0.19788 0.20215 0.20896 0.23004 0.25659 0.26782 0.27296 0.29862 0.31564 0.33116 0.33663 0.33885 0.34624 0.36273 0.38412 0.40099 0.40752 0.42081 0.43024 0.44192 0.46590 0.49560 0.50521 0.53354 0.58281 0.61369 0.63923 0.64379 0.66129 0.70836 0.73330 0.73687 0.75972 0.77124 0.79336 0.80683 0.82585 0.84390 0.85818 0.87964 0.88970 0.90841 0.92350 0.93171 0.95121 0.99359 1.00156 1.01451 1.02282 1.06350 1.08061 1.08665 1.12768 1.16360 1.22049 1.22700 1.26617 1.42752 1.58436 1.63768 1.67484 1.70441 1.73538 1.81121 22.35207 22.46121 22.53252 22.54303 22.59024 22.62945 41.46205 41.47270 41.48611 41.49471 41.51816 41.55192 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|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 -18.83092 -18.79485 -18.78807 -18.78655 -18.77292 -18.77205 -10.05238 -9.99568 -9.99059 -9.98381 -9.98083 -9.96223 -1.03469 -0.97820 -0.96750 -0.95390 -0.93911 -0.93608 -0.75078 -0.72354 -0.64909 -0.59138 -0.58631 -0.53269 -0.52671 -0.48638 -0.48186 -0.46552 -0.46086 -0.42544 -0.42306 -0.40295 -0.39615 -0.38537 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6PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13244 0.85920 0.95786 0.89410 1.03751 1.12927 1.23921 0.18477 0.33884 0.42700 1.13233 0.85947 0.94299 0.92432 1.18104 0.96054 1.30187 0.44015 0.22196 0.48788 1.13233 0.85949 0.94258 0.91899 1.01328 1.26891 1.16412 0.24357 0.48673 0.42445 1.13232 0.85950 0.94116 0.91500 0.99733 1.14680 1.30333 0.29584 0.39495 0.49269 1.13236 0.85949 0.94577 0.91567 1.04719 1.22642 1.16204 0.27301 0.44004 0.44544 1.13255 0.85913 0.97801 0.86160 1.20357 1.09480 1.07059 0.38107 0.29262 0.36389 1.17441 0.81405 0.74035 0.57426 0.85300 0.76039 0.94671 0.06257 0.02303 0.19904 1.17443 0.81405 0.74146 0.55244 0.83724 0.86608 0.84870 0.06330 0.14883 0.07031 1.17447 0.81392 0.75132 0.55449 0.87370 0.72365 0.94359 -0.00419 0.02263 0.12396 1.17436 0.81404 0.73882 0.58377 0.73129 0.89600 0.94889 0.04801 0.07511 0.22016 1.17436 0.81418 0.74233 0.64311 0.84535 0.89321 0.86366 0.11612 0.15754 0.13193 1.17458 0.81396 0.80224 0.23953 0.81009 0.86407 0.77980 0.08447 0.09945 0.13227 0.50776 0.24321 0.51320 0.25279 0.50963 0.24279 0.50997 0.22899 0.50810 0.24665 0.50995 0.28067 0.48225 0.15094 0.46717 0.15518 0.46369 0.15445 0.48808 0.15822 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 O O O O O O C C C C C C H H H H H H H H H H -0.200206 -0.452554 -0.454447 -0.478926 -0.447438 -0.237842 -0.147801 -0.116847 0.022458 -0.230463 -0.381792 0.199547 0.249031 0.234012 0.247580 0.261043 0.245254 0.209381 0.366803 0.377644 0.381861 0.353701 0.00000 7.03959432e-01 9.15363635e-01 6.39971261e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7893 2.3266 0.1627 2.9396 -62.6501 -77.6951 -71.3554 -1.0416 -5.7775 -1.9586 7.9168 -7.1283 -0.7885 -1.0416 -5.7775 -1.9586 47.1663 13.2565 -2.0867 2.1522 -26.5366 -24.7735 -1.6678 -5.4845 3.4047 1.7644 -1183.8581 -804.8592 -187.1395 -65.1126 -1.7023 -3.4786 -14.1943 -17.9098 18.9234 -405.9492 -323.2567 -178.6847 10.1345 -32.1793 5.1336 0 -685.1500622 4.894E-9 3.1E-5 5.8859397,-5.2996811,-0.5862586,-0.774375,-4.2954345,-1.4561651 C01 [X(C6H10O6)] 0.7039594 0.9153636 0.0639971 @ 0.000006331 0.000023681 0.000015773 0.000018137 0.000014768 -0.000022490 -0.000000701 -0.000045794 0.000019195 -0.000020761 0.000046628 0.000021215 0.000009858 -0.000042607 0.000044149 0.000013391 -0.000005761 -0.000002041 0.000025343 -0.000065988 0.000034416 -0.000072133 0.000030361 -0.000019999 -0.000091451 0.000028359 -0.000016774 0.000055568 -0.000023078 -0.000058500 0.000045257 0.000089612 -0.000085814 -0.000017842 0.000012283 0.000015928 -0.000008206 -0.000001247 -0.000000608 0.000002420 -0.000014274 0.000014864 0.000024928 -0.000009368 0.000002143 0.000009997 -0.000001609 0.000014849 -0.000002329 -0.000024831 0.000001859 -0.000014493 -0.000024711 0.000006281 -0.000002137 -0.000001525 0.000012889 0.000007267 0.000025256 0.000002936 0.000011905 -0.000018110 0.000007751 -0.000000347 0.000007955 -0.000008025 168.06059999999997 AuxInfo=1/0/N:11,9,7,8,10,12,5,2,3,4,6,1/CRV:6.3,11.1/rA:22OOOOOO1CCCCCC3HHHHHHHHHH/rB:;;;;;s2;s3s7;s1s7;s4s8;s5s9;s1s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000000736 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H10O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.06059999999997 0 1 AuxInfo=1/0/N:11,9,7,8,10,12,5,2,3,4,6,1/CRV:6.3,11.1/rA:22OOOOOO1CCCCCC3HHHHHHHHHH/rB:;;;;;s2;s3s7;s1s7;s4s8;s5s9;s1s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8829.inp" -scrdir="/scratch/" chk=000000736-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 000000736 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000110 0.000038 0.016828 0.005675 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.402719e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 783.7984240616 140 328 140 47 47 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 22 22 22 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 0 168.06059999999997 AuxInfo=1/0/N:11,9,7,8,10,12,5,2,3,4,6,1/CRV:6.3,11.1/rA:22OOOOOO1CCCCCC3HHHHHHHHHH/rB:;;;;;s2;s3s7;s1s7;s4s8;s5s9;s1s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.721632 0.000000 3.919985 3.205018 0.000000 3.702050 4.932778 2.645888 0.000000 2.987129 4.088150 6.095423 6.312436 0.000000 2.303351 5.399420 4.046605 2.712659 5.194808 0.000000 2.447609 1.462431 2.418409 3.758526 3.789616 3.946809 0.000000 2.974885 2.493530 1.453528 2.456183 4.895828 3.623227 1.544582 0.000000 1.512724 2.422680 3.715367 4.165679 2.388742 3.634691 1.543791 2.539299 0.000000 2.479454 3.792697 2.486074 1.452785 4.887530 2.439864 2.570584 1.568184 2.745189 0.000000 2.432681 2.895321 4.946739 5.649951 1.468409 4.723355 2.578776 3.922076 1.518605 4.248318 0.000000 1.381828 4.229874 3.333054 2.445072 4.276471 1.250955 2.808205 2.584019 2.463585 1.536912 3.714003 0.000000 2.588541 2.131421 2.412522 4.018253 4.240636 3.838792 1.110991 2.149438 2.173206 3.045129 2.883893 2.926383 0.000000 3.770319 2.532252 2.117287 2.953429 5.204225 4.526799 2.170723 1.110384 3.041483 2.185183 4.363837 3.452092 3.018607 0.000000 2.141251 2.785031 4.134004 4.200753 2.437310 4.023763 2.205663 2.743935 1.107340 2.758278 2.145001 2.826664 3.101942 2.889082 0.000000 2.809586 4.057108 3.368507 2.109261 4.687386 3.057583 3.059109 2.188088 2.866268 1.109205 4.336720 2.145270 3.789661 2.322979 2.440975 0.000000 3.371658 2.406729 5.079922 6.181639 2.138728 5.616663 2.685663 4.124367 2.139014 4.792203 1.107384 4.530027 3.060354 4.388031 2.610086 4.869710 0.000000 2.511938 3.458469 5.134378 5.923449 2.146011 4.622779 2.959248 4.346485 2.156140 4.628443 1.109239 3.813278 2.835770 4.991983 3.040854 4.923301 1.812316 0.000000 4.436681 0.990535 2.939775 5.080224 5.063560 5.848692 2.006846 2.659475 3.288767 4.158346 3.813669 4.749520 2.392605 2.636871 3.676064 4.549074 3.290587 4.239419 0.000000 4.290403 4.125356 0.998990 2.027473 6.716087 3.887936 3.233768 1.981099 4.333586 2.432720 5.675466 3.398580 3.247751 2.536680 4.645109 3.329361 5.919235 5.858094 3.897064 0.000000 3.703601 5.584302 3.292259 1.000292 6.513590 2.110909 4.275216 3.191852 4.504121 1.990668 5.911708 2.328329 4.361456 3.849025 4.641302 2.662189 6.575457 6.045279 5.784607 2.666465 0.000000 3.776769 4.740146 6.914344 7.242428 0.988976 5.954010 4.564354 5.783328 3.260483 5.828062 2.028313 5.119046 4.888638 6.113152 3.409758 5.668980 2.486988 2.379805 5.688910 7.577011 7.402241 0.000000 C6H10O6 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 0 168.06059999999997 AuxInfo=1/0/N:11,9,7,8,10,12,5,2,3,4,6,1/CRV:6.3,11.1/rA:22OOOOOO1CCCCCC3HHHHHHHHHH/rB:;;;;;s2;s3s7;s1s7;s4s8;s5s9;s1s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2905599 0.7270692 0.5109050 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 4037 LenP2D= 14259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.19D-03 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -684.888693717834 -684.960654038867 -0.071960321033 -685.031504565466 -0.070850526599 -684.359417001666 0.672087563800 -685.084106453436 -0.724689451769 -685.144470855732 -0.060364402296 -685.149539328976 -0.005068473245 -685.150117794795 -0.000578465819 -685.150136912290 -0.000019117495 -685.150139594285 -0.000002681995 -685.150068534232 0.000071060053 -685.150068634082 -0.000000099849 -685.150068629549 0.000000004533 -685.150068690354 -0.000000060805 -685.150068704194 -0.000000013839 -685.150068704464 -0.000000000271 -685.150068704481 -0.000000000017 -685.150068704487 -0.000000000005 -685.150068704 18 6.822378536420e+02 -3.176765388748e+03 1.025579042340e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121525. 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.33D-15 1.45D-09 XBig12= 1.06D+02 5.02D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.33D-15 1.45D-09 XBig12= 5.72D+01 2.99D+00. 66 vectors produced by pass 2 Test12= 6.33D-15 1.45D-09 XBig12= 1.06D-01 3.59D-02. 66 vectors produced by pass 3 Test12= 6.33D-15 1.45D-09 XBig12= 5.22D-05 7.37D-04. 46 vectors produced by pass 4 Test12= 6.33D-15 1.45D-09 XBig12= 8.66D-09 9.79D-06. 4 vectors produced by pass 5 Test12= 6.33D-15 1.45D-09 XBig12= 8.27D-13 1.32D-07. 2 vectors produced by pass 6 Test12= 6.33D-15 1.45D-09 XBig12= 3.01D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 316 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.029 5.296 83.834 1.929 2.017 62.277 159.978 18.702 139.367 11.205 9.418 108.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT719.400S 2017-04-13T03:16:14.000+02:00 -18.83092 -18.79486 -18.78807 -18.78655 -18.77292 -18.77204 -10.05239 -9.99568 -9.99059 -9.98381 -9.98083 -9.96223 -1.03469 -0.97820 -0.96750 -0.95390 -0.93911 -0.93608 -0.75078 -0.72354 -0.64909 -0.59138 -0.58631 -0.53269 -0.52671 -0.48637 -0.48186 -0.46552 -0.46086 -0.42544 -0.42306 -0.40295 -0.39615 -0.38537 -0.38178 -0.36947 -0.34875 -0.31804 -0.30763 -0.30212 -0.29514 -0.27800 -0.26637 -0.25693 -0.24662 -0.23487 -0.22905 -0.07110 -0.00297 0.00995 0.02809 0.05037 0.07402 0.07978 0.08534 0.10010 0.10511 0.11661 0.12423 0.13514 0.14552 0.15294 0.15871 0.17061 0.19788 0.20215 0.20895 0.23003 0.25658 0.26781 0.27295 0.29861 0.31563 0.33116 0.33661 0.33885 0.34622 0.36271 0.38411 0.40097 0.40752 0.42080 0.43024 0.44191 0.46588 0.49559 0.50519 0.53355 0.58281 0.61369 0.63923 0.64379 0.66129 0.70836 0.73330 0.73687 0.75972 0.77124 0.79336 0.80683 0.82584 0.84390 0.85819 0.87963 0.88970 0.90841 0.92350 0.93171 0.95121 0.99359 1.00156 1.01451 1.02282 1.06350 1.08060 1.08664 1.12768 1.16360 1.22048 1.22700 1.26617 1.42752 1.58434 1.63767 1.67484 1.70441 1.73538 1.81121 22.35207 22.46121 22.53252 22.54303 22.59024 22.62945 41.46205 41.47270 41.48611 41.49471 41.51815 41.55192 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 O O O O O O C C C C C C H H H H H H H H H H -0.200201 -0.452533 -0.454417 -0.478900 -0.447438 -0.237826 -0.147879 -0.116879 0.022530 -0.230517 -0.381819 0.199549 0.249032 0.234016 0.247565 0.261051 0.245254 0.209390 0.366802 0.377645 0.381874 0.353702 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O O O C C C C C C -0.200201 -0.085732 -0.076772 -0.097026 -0.093735 -0.237826 0.101153 0.117137 0.270095 0.030534 0.072824 0.199549 0.00000 6.88723143e-01 9.23786578e-01 9.90531360e-02 1.02028885e+02 5.29596954e+00 8.38335545e+01 1.92929602e+00 2.01688468e+00 6.22770917e+01 -9.0122 -5.3712 -0.0004 0.0006 0.0008 8.3232 43.4845 78.1154 95.5727 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 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 43.3898 78.1084 95.5586 122.9591 168.8247 216.3614 248.2721 254.2617 296.6485 310.1959 324.2570 365.0366 379.4394 399.0225 442.7402 468.5347 520.6013 539.2847 573.1648 593.4910 616.7486 734.0808 800.2739 874.0579 957.2234 974.6070 992.4196 998.9379 1020.4941 1044.3646 1060.5159 1068.2821 1100.8623 1146.0241 1189.8438 1210.9662 1218.6235 1237.7675 1250.9644 1265.1119 1281.9918 1303.0719 1323.2073 1327.1565 1363.6414 1388.9719 1405.5934 1423.1893 1466.4619 1648.1635 2965.0306 2973.5944 2981.0908 2988.9390 3025.4337 3041.1587 3418.0097 3440.5018 3572.9018 3588.3383 6.8290 6.8879 4.1829 9.1009 1.2525 2.5235 4.2646 5.8311 4.6796 6.0291 3.7390 1.4350 2.7037 5.3487 2.4816 1.6087 5.6534 2.5085 2.2444 3.0412 3.3315 4.0538 5.2963 4.5458 4.3732 6.1621 3.6539 3.5639 2.3557 5.1351 3.8245 3.1222 1.7470 2.8051 1.2805 1.1019 1.2498 1.2925 1.1985 1.2421 1.2624 1.2092 1.3105 1.2710 1.3886 1.5877 1.4806 1.5844 1.0819 11.2282 1.0823 1.0575 1.0829 1.0857 1.0870 1.1035 1.0647 1.0641 1.0663 1.0668 0.0076 0.0248 0.0225 0.0811 0.0210 0.0696 0.1549 0.2221 0.2426 0.3418 0.2316 0.1127 0.2293 0.5018 0.2866 0.2081 0.9028 0.4298 0.4344 0.6311 0.7466 1.2871 1.9985 2.0461 2.3609 3.4486 2.1203 2.0953 1.4454 3.2999 2.5343 2.0993 1.2474 2.1706 1.0681 0.9520 1.0935 1.1667 1.1050 1.1713 1.2224 1.2097 1.3519 1.3190 1.5214 1.8047 1.7235 1.8908 1.3708 17.9706 5.6061 5.5091 5.6699 5.7149 5.8621 6.0129 7.3284 7.4214 8.0196 8.0929 3.0890 1.4912 0.6451 1.1802 146.1340 36.0011 20.5735 10.8412 28.0623 11.0798 7.5528 135.2001 46.6215 10.4068 18.4163 85.2018 11.5102 80.3657 71.0836 31.7858 36.8638 40.0347 1.7337 20.9250 57.6552 19.9923 26.8176 161.4166 22.0204 169.2992 19.4375 70.7113 20.3510 182.8669 23.7192 0.3969 9.4386 21.8562 74.4765 22.5987 11.7136 14.1940 54.4985 4.2024 8.6699 33.8096 11.0295 1.4789 9.9719 275.8636 12.6603 29.6067 5.5621 59.5858 13.0926 31.5553 67.7101 43.0850 18.4215 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