Gaussian 09 GINC-KIMIK2072 CBGUSER 000268934 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.2034999999999 0 1 AuxInfo=1/0/N:15,14,13,12,11,10,6,7,8,5,4,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:25SO1C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s3;;s1s6;s5;s2s4s6;s4;s8s10;s5;s8;s12;s13s14;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26631.inp" -scrdir="/scratch/" chk=000268934.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000268934 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 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 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 0 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 4 4 5 5 6 6 6 6 7 7 8 8 10 10 11 12 12 13 13 14 14 15 3 7 9 4 5 9 10 8 12 7 9 16 17 18 19 11 13 11 20 21 14 22 15 23 15 24 25 1.7536 1.8166 1.2134 1.3774 1.4325 1.4894 1.4326 1.4227 1.4311 1.5105 1.5181 1.1144 1.1139 1.1085 1.1092 1.4322 1.4304 1.3682 1.0954 1.0894 1.3736 1.0919 1.3724 1.0893 1.4241 1.0892 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 3 1 1 4 3 3 9 3 3 8 7 7 7 9 9 16 1 1 1 6 6 18 5 5 11 2 2 4 4 4 11 8 8 10 5 5 14 8 8 15 12 12 15 13 13 14 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 4 5 5 9 10 10 8 12 12 9 16 17 16 17 17 6 18 19 18 19 19 11 13 13 4 6 6 11 20 20 10 21 21 14 22 22 15 23 23 15 24 24 14 25 25 103.5843 122.1373 116.0803 121.777 124.4833 119.1914 116.3206 118.0785 123.1981 118.7233 112.5936 110.4396 111.5529 108.7947 108.5244 104.5902 109.4636 110.0419 106.7646 111.8122 111.768 106.8421 119.6379 119.442 120.9197 121.6647 119.8992 118.3974 120.7996 117.6502 121.5502 120.5 118.6695 120.8304 120.595 119.9888 119.4159 120.4372 118.6266 120.9362 120.5379 120.6952 118.7668 120.2627 120.9119 118.8254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 7 7 3 3 3 1 1 5 5 1 1 4 4 3 3 10 10 3 3 9 9 3 3 12 12 3 3 8 8 9 9 9 16 16 16 17 17 17 7 7 16 16 17 17 5 5 13 13 5 5 11 11 4 4 20 20 5 5 22 22 8 8 23 23 12 12 24 24 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 3 3 7 7 7 4 4 4 4 5 5 5 5 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 4 5 6 18 19 9 10 9 10 8 12 8 12 2 6 2 6 11 20 11 20 11 13 11 13 14 22 14 22 1 18 19 1 18 19 1 18 19 2 4 2 4 2 4 10 21 10 21 15 23 15 23 8 21 8 21 15 24 15 24 14 25 14 25 13 25 13 25 -15.831 164.9977 46.3277 -76.9304 167.4754 -1.2763 179.5464 177.8481 -1.3291 179.5959 -0.5005 0.4214 -179.675 171.221 -11.0416 -9.5803 168.1571 1.2746 -178.7602 -177.9688 1.9965 0.5624 -179.6421 -179.3456 0.4498 179.6461 -0.5245 -0.4509 179.3786 -63.1112 59.0937 178.8199 175.0528 -62.7423 56.9839 59.1887 -178.6065 -58.8803 -136.2196 46.0018 -13.4562 168.7652 99.7888 -77.9898 -0.6162 179.3096 179.5914 -0.4828 -0.1487 179.8408 179.6441 -0.3664 -0.3034 179.7725 179.7328 -0.1914 0.1444 -179.9393 -179.686 0.2302 -0.1644 179.9387 179.8464 -0.0506 0.1688 -179.9321 -179.749 0.1501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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= 6555 NPrTT= 33240 LenC2= 6064 LenP2D= 20523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.16D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00892 0.01556 0.01614 0.01697 0.01704 0.01720 0.01818 0.01939 0.01949 0.02032 0.02037 0.02067 0.02102 0.02162 0.02206 0.02267 0.02962 0.04010 0.04932 0.05484 0.06387 0.09258 0.10165 0.11465 0.12172 0.15582 0.15990 0.15999 0.16000 0.16011 0.16040 0.18631 0.19641 0.21758 0.22002 0.22587 0.22850 0.24400 0.24594 0.24920 0.24997 0.25552 0.27954 0.30003 0.30576 0.32118 0.32204 0.32681 0.32786 0.32950 0.34204 0.34616 0.34841 0.34891 0.34902 0.34949 0.37043 0.38613 0.38923 0.39586 0.40875 0.41274 0.43330 0.46867 0.48437 0.49751 0.49994 0.88836 RFO step: Lambda=-8.54213260D-08. 1 2 0.00081150 0.00000068 0.00000180 0.00000172 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.46280 3.56901 2.39765 2.67574 2.73578 2.82921 2.72376 2.73965 2.71100 2.89176 2.89040 2.08786 2.09697 2.08472 2.08206 2.71399 2.70564 2.61694 2.06833 2.07061 2.64054 2.06949 2.64007 2.07163 2.70019 2.06959 2.07003 1.72435 2.14432 2.03565 2.10319 2.17934 2.07789 2.02494 2.07534 2.14164 2.06620 1.97522 1.93716 1.91097 1.87661 1.88812 1.87224 1.93257 1.88168 1.82570 1.95506 1.95484 1.90828 2.08505 2.08109 2.11703 2.11059 2.08690 2.08493 2.12291 2.03291 2.12718 2.10148 2.07686 2.10482 2.11385 2.08482 2.08448 2.11214 2.06923 2.10182 2.10044 2.09331 2.08942 2.09255 2.10008 2.09054 -0.32454 2.82442 0.88376 -1.26055 2.99276 -0.07429 3.11770 3.05966 -0.03154 -3.13832 -0.00016 0.01046 -3.13457 -3.13336 -0.03404 -0.04079 3.05853 0.02931 -3.13284 -3.06627 0.05476 0.01375 -3.13391 -3.12455 0.01098 3.13072 -0.01950 -0.01430 3.11867 -1.11961 0.98152 3.13304 3.05178 -1.13028 1.02124 0.98815 3.08927 -1.04239 -2.50833 0.67495 -0.36264 2.82064 1.65419 -1.44571 -0.01649 3.13182 3.13129 -0.00358 -0.00016 3.14159 3.13525 -0.00618 -0.00510 3.12966 -3.12502 0.00974 0.00666 -3.14079 -3.12631 0.00943 -0.00773 3.14042 3.13370 -0.00134 0.00456 3.13963 -3.13119 0.00388 0.00004 -0.00006 0.00009 0.00000 -0.00001 0.00004 -0.00006 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00004 0.00002 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00007 0.00007 0.00011 0.00009 0.00013 -0.00005 0.00000 0.00001 -0.00005 0.00015 0.00002 0.00001 0.00001 0.00004 0.00001 0.00001 0.00003 0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00008 0.00003 0.00012 -0.00016 -0.00001 0.00011 -0.00010 0.00006 -0.00007 0.00001 0.00035 -0.00018 0.00021 -0.00009 -0.00029 -0.00003 0.00025 -0.00003 0.00006 -0.00008 -0.00012 -0.00007 0.00003 -0.00001 -0.00002 -0.00007 -0.00001 0.00007 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00003 0.00000 -0.00003 0.00003 0.00001 -0.00005 0.00004 0.00001 0.00002 -0.00003 -0.00002 0.00006 -0.00004 -0.00052 -0.00063 0.00008 0.00004 0.00010 0.00012 0.00010 0.00023 0.00022 -0.00010 -0.00020 -0.00021 -0.00031 0.00106 0.00096 0.00108 0.00098 -0.00007 -0.00003 -0.00008 -0.00005 0.00005 0.00000 0.00014 0.00009 0.00002 -0.00001 -0.00008 -0.00011 0.00078 0.00086 0.00061 0.00078 0.00085 0.00061 0.00079 0.00087 0.00063 -0.00152 -0.00142 -0.00159 -0.00149 -0.00182 -0.00172 0.00010 0.00006 0.00015 0.00011 -0.00004 -0.00002 -0.00009 -0.00007 -0.00009 -0.00005 -0.00012 -0.00008 0.00001 0.00001 0.00005 0.00004 -0.00002 0.00001 -0.00005 -0.00001 0.00004 0.00000 0.00004 0.00001 -0.00004 -0.00025 0.00002 -0.00007 -0.00009 0.00005 -0.00007 -0.00004 -0.00002 -0.00005 -0.00009 0.00000 -0.00006 -0.00001 -0.00002 -0.00003 0.00000 0.00003 -0.00002 -0.00002 -0.00002 0.00000 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00004 -0.00006 0.00001 -0.00010 -0.00002 0.00011 0.00003 -0.00007 0.00004 0.00009 -0.00026 0.00012 0.00000 -0.00018 0.00024 0.00017 0.00013 -0.00009 -0.00009 -0.00019 0.00008 -0.00002 -0.00004 0.00006 0.00006 -0.00025 0.00019 0.00003 -0.00005 0.00001 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00005 0.00001 -0.00005 0.00004 -0.00066 0.00033 0.00015 0.00007 -0.00004 0.00069 0.00096 -0.00034 -0.00007 -0.00086 -0.00061 0.00011 0.00036 0.00011 0.00000 -0.00015 -0.00026 -0.00005 -0.00013 0.00020 0.00012 -0.00002 0.00003 -0.00026 -0.00021 0.00002 -0.00013 0.00027 0.00012 0.00047 0.00070 0.00059 0.00060 0.00083 0.00072 0.00039 0.00062 0.00051 -0.00074 -0.00064 -0.00101 -0.00092 -0.00083 -0.00073 -0.00010 0.00021 -0.00015 0.00016 0.00004 0.00002 0.00009 0.00006 0.00014 -0.00018 0.00022 -0.00009 -0.00016 -0.00018 -0.00001 -0.00003 0.00007 -0.00003 0.00010 0.00000 -0.00001 0.00009 0.00000 0.00010 0.00008 -0.00032 0.00009 0.00004 0.00000 0.00019 -0.00012 -0.00005 -0.00001 -0.00010 0.00007 0.00001 -0.00005 0.00000 0.00002 -0.00003 0.00001 0.00006 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00012 0.00008 0.00006 -0.00014 -0.00010 0.00008 0.00001 0.00009 -0.00014 0.00005 0.00045 -0.00045 0.00034 -0.00009 -0.00047 0.00021 0.00043 0.00010 -0.00003 -0.00017 -0.00031 0.00001 0.00001 -0.00005 0.00003 -0.00001 -0.00026 0.00026 0.00004 -0.00006 0.00002 -0.00008 0.00005 0.00003 -0.00001 -0.00002 0.00003 0.00003 -0.00006 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00118 -0.00030 0.00023 0.00011 0.00007 0.00081 0.00106 -0.00011 0.00014 -0.00096 -0.00081 -0.00010 0.00005 0.00116 0.00096 0.00092 0.00072 -0.00012 -0.00016 0.00011 0.00007 0.00003 0.00002 -0.00011 -0.00012 0.00004 -0.00014 0.00019 0.00001 0.00125 0.00155 0.00120 0.00138 0.00168 0.00133 0.00118 0.00149 0.00114 -0.00226 -0.00207 -0.00260 -0.00241 -0.00264 -0.00245 -0.00001 0.00027 0.00000 0.00027 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00023 0.00010 -0.00018 -0.00015 -0.00017 0.00003 0.00002 0.00005 -0.00001 0.00005 -0.00001 0.00003 0.00009 0.00005 0.00011 3.46288 3.56869 2.39773 2.67578 2.73577 2.82940 2.72364 2.73960 2.71100 2.89166 2.89047 2.08788 2.09693 2.08472 2.08208 2.71397 2.70565 2.61699 2.06832 2.07059 2.64054 2.06948 2.64005 2.07164 2.70019 2.06959 2.07002 1.72423 2.14440 2.03571 2.10305 2.17924 2.07797 2.02495 2.07544 2.14150 2.06625 1.97566 1.93672 1.91131 1.87652 1.88765 1.87244 1.93300 1.88177 1.82567 1.95489 1.95453 1.90829 2.08506 2.08105 2.11706 2.11058 2.08664 2.08519 2.12295 2.03284 2.12720 2.10140 2.07691 2.10485 2.11384 2.08480 2.08451 2.11218 2.06917 2.10184 2.10043 2.09330 2.08944 2.09254 2.10009 2.09054 -0.32572 2.82413 0.88399 -1.26044 2.99283 -0.07348 3.11876 3.05955 -0.03140 -3.13928 -0.00098 0.01036 -3.13453 -3.13220 -0.03308 -0.03987 3.05925 0.02919 -3.13300 -3.06616 0.05483 0.01378 -3.13388 -3.12466 0.01086 3.13076 -0.01964 -0.01410 3.11868 -1.11836 0.98307 3.13424 3.05316 -1.12860 1.02257 0.98933 3.09076 -1.04126 -2.51059 0.67288 -0.36524 2.81824 1.65155 -1.44816 -0.01650 3.13209 3.13129 -0.00330 -0.00016 3.14159 3.13525 -0.00619 -0.00505 3.12944 -3.12492 0.00956 0.00651 -3.14096 -3.12627 0.00944 -0.00769 3.14040 3.13375 -0.00135 0.00459 3.13972 -3.13114 0.00399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000016 0.005498 0.000811 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.719120e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 4 4 5 5 6 6 6 6 7 7 8 8 10 10 11 12 12 13 13 14 14 15 3 7 9 4 5 9 10 8 12 7 9 16 17 18 19 11 13 11 20 21 14 22 15 23 15 24 25 1.8324 1.8886 1.2688 1.4159 1.4477 1.4972 1.4414 1.4498 1.4346 1.5303 1.5295 1.1049 1.1097 1.1032 1.1018 1.4362 1.4318 1.3848 1.0945 1.0957 1.3973 1.0951 1.3971 1.0963 1.4289 1.0952 1.0954 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 3 1 1 4 3 3 9 3 3 8 7 7 7 9 9 16 1 1 1 6 6 18 5 5 11 2 2 4 4 4 11 8 8 10 5 5 14 8 8 15 12 12 15 13 13 14 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 4 5 5 9 10 10 8 12 12 9 16 17 16 17 17 6 18 19 18 19 19 11 13 13 4 6 6 11 20 20 10 21 21 14 22 22 15 23 23 15 24 24 14 25 25 98.798 122.8607 116.634 120.504 124.867 119.0543 116.0207 118.9083 122.7067 118.3847 113.1715 110.9913 109.4906 107.5219 108.1814 107.2712 110.7282 107.812 104.605 112.0167 112.0043 109.3363 119.4645 119.2379 121.2966 120.9278 119.5708 119.4574 121.6338 116.4769 121.8784 120.4061 118.9954 120.5973 121.1147 119.4514 119.432 121.0168 118.558 120.4252 120.3465 119.9376 119.7151 119.894 120.3255 119.7794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 7 7 3 3 3 1 1 5 5 1 1 4 4 3 3 10 10 3 3 9 9 3 3 12 12 3 3 8 8 9 9 9 16 16 16 17 17 17 7 7 16 16 17 17 5 5 13 13 5 5 11 11 4 4 20 20 5 5 22 22 8 8 23 23 12 12 24 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 3 3 7 7 7 4 4 4 4 5 5 5 5 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 4 5 6 18 19 9 10 9 10 8 12 8 12 2 6 2 6 11 20 11 20 11 13 11 13 14 22 14 22 1 18 19 1 18 19 1 18 19 2 4 2 4 2 4 10 21 10 21 15 23 15 23 8 21 8 21 15 24 15 24 14 25 14 25 13 25 13 -18.5946 161.8275 50.6359 -72.2243 171.4726 -4.2566 178.6309 175.3054 -1.8071 -179.8123 -0.0094 0.5993 -179.5978 -179.5283 -1.9501 -2.3371 175.2411 1.6795 -179.4985 -175.6843 3.1377 0.7881 -179.5595 -179.0234 0.629 179.377 -1.1173 -0.8191 178.6866 -64.149 56.2367 179.5097 174.8542 -64.7601 58.5129 56.6166 177.0022 -59.7248 -143.7169 38.6717 -20.7776 161.6109 94.7783 -82.8332 -0.945 179.44 179.41 -0.205 -0.0092 179.9998 179.6366 -0.3544 -0.2923 179.3164 -179.0505 0.5582 0.3815 -179.954 -179.1243 0.5402 -0.4429 179.9327 179.5478 -0.0765 0.2612 179.8876 -179.4041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.2034999999999 AuxInfo=1/0/N:15,14,13,12,11,10,6,7,8,5,4,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:25SO1C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s3;;s1s6;s5;s2s4s6;s4;s8s10;s5;s8;s12;s13s14;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 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6.891914 2.432830 6.563848 4.864217 3.742497 2.429483 1.372406 1.424052 0.000000 3.723285 2.494204 4.072526 3.496559 5.503556 1.114413 2.167733 6.268878 2.153265 4.634988 5.881289 6.427971 7.685155 7.763862 8.323493 0.000000 2.926565 2.955421 3.281459 2.985712 4.607890 1.113929 2.181403 5.447984 2.149392 4.195474 5.258433 5.439415 6.798199 6.743254 7.341866 1.763000 0.000000 2.430848 3.626337 3.160782 3.256969 4.402400 2.180456 1.108462 5.416411 2.796347 4.545597 5.454179 5.021745 6.700839 6.341722 7.085487 2.551114 3.114525 0.000000 2.386008 4.427559 3.749998 4.059650 4.993449 2.180507 1.109249 6.192129 3.491120 5.482602 6.376131 5.380970 7.445784 6.744715 7.675646 2.513979 2.542659 1.780903 0.000000 4.915715 2.414542 3.398105 2.170032 3.925631 4.127339 4.933268 3.437764 2.627154 1.095433 2.154194 5.356392 4.641478 6.150524 5.850749 4.689020 4.494036 5.009279 5.992801 0.000000 5.646954 4.806815 3.894601 3.430427 3.445792 5.965145 6.371544 2.176018 4.623859 2.141638 1.089376 4.629150 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172 173 174 175 176 177 178 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|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.10009 -18.75410 -9.98843 -9.95149 -9.94453 -9.92783 -9.92543 -9.91911 -9.91565 -9.91418 -9.91325 -9.91271 -9.91237 -9.90843 -9.90672 -7.70475 -5.72767 -5.72179 -5.71417 -0.98090 -0.82546 -0.78842 -0.75678 -0.72279 -0.69610 -0.68007 -0.66161 -0.59191 -0.58916 -0.56894 -0.53217 -0.50489 -0.47435 -0.46351 -0.45175 -0.42962 -0.41905 -0.40577 -0.39781 -0.39037 -0.38302 -0.37900 -0.36859 -0.36114 -0.35525 -0.33813 -0.32777 -0.31552 -0.30721 -0.30368 -0.28446 -0.27579 -0.23463 -0.22924 -0.20438 -0.19193 -0.09513 -0.06582 -0.02645 -0.00981 0.01743 0.03883 0.06000 0.09784 0.10198 0.10492 0.11673 0.12743 0.13098 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0.93750 0.92950 0.75623 0.03548 0.08108 0.24032 1.17439 0.81410 0.75578 0.52838 0.95011 0.92108 0.74908 0.14911 -0.03877 0.23745 0.50409 0.24439 0.50237 0.24405 0.50685 0.21457 0.50559 0.22112 0.50983 0.21198 0.51821 0.23638 0.51554 0.23051 0.51859 0.23299 0.51851 0.24613 0.51848 0.24653 1.5424 1.9759 0.0968 2.5085 -85.7731 -89.8323 -97.2147 -12.4922 -0.1873 -1.5293 5.1670 1.1077 -6.2747 -12.4922 -0.1873 -1.5293 78.5981 -53.1829 16.4840 26.4960 33.7311 10.5164 -5.6289 -15.1649 4.9170 6.1926 -2988.6746 -1237.4223 -137.3241 -88.7738 -51.1458 32.3096 4.4117 -43.9945 4.9797 -710.6819 -574.2690 -258.8209 -13.6736 -11.9272 21.1330 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.2034999999999 AuxInfo=1/0/N:15,14,13,12,11,10,6,7,8,5,4,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:25SO1C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s3;;s1s6;s5;s2s4s6;s4;s8s10;s5;s8;s12;s13s14;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.550592 0.000000 1.832436 3.717118 0.000000 2.859787 2.409119 1.415941 0.000000 2.798600 4.893638 1.447710 2.486318 0.000000 2.820363 2.421711 3.063815 2.614045 4.507758 0.000000 1.888640 3.647630 2.825501 3.006641 4.174019 1.530253 0.000000 4.155976 5.069466 2.495367 2.867717 1.449760 5.343916 5.281907 0.000000 3.282448 1.268780 2.582657 1.497154 3.893462 1.529534 2.554038 4.358530 0.000000 4.184225 2.789670 2.462648 1.441353 2.851073 3.897878 4.416104 2.448181 2.492451 0.000000 4.687363 4.173138 2.856134 2.467593 2.492539 5.072997 5.355198 1.436183 3.787022 1.384824 0.000000 3.074681 6.206144 2.529505 3.813640 1.434602 5.433174 4.795608 2.477366 5.109630 4.284775 3.790488 0.000000 5.279631 6.467251 3.801302 4.299357 2.485851 6.746388 6.588849 1.431762 5.789472 3.760946 2.499781 2.831142 0.000000 4.465838 7.358101 3.803512 4.952276 2.466236 6.789803 6.184754 2.847024 6.343349 5.119222 4.283132 1.397312 2.446081 0.000000 5.409951 7.473791 4.307846 5.152428 2.860573 7.363011 6.970950 2.462347 6.634609 4.910494 3.778212 2.451865 1.397062 1.428879 0.000000 3.813797 2.519012 4.103501 3.488260 5.547813 1.104851 2.184874 6.309864 2.139564 4.624480 5.897969 6.496930 7.729492 7.853661 8.401016 0.000000 2.963188 2.963557 3.341724 3.048070 4.702745 1.109670 2.169372 5.576937 2.151752 4.294407 5.387291 5.534222 6.932416 6.871633 7.486660 1.783273 0.000000 2.461435 3.768350 3.082695 3.169865 4.327937 2.196451 1.103187 5.332510 2.811605 4.437479 5.351942 4.982099 6.614953 6.314964 7.034325 2.585353 3.103536 0.000000 2.414595 4.525508 3.771105 4.070471 5.047180 2.195221 1.101778 6.253888 3.517107 5.494222 6.414888 5.463528 7.512121 6.849826 7.770161 2.545001 2.532135 1.798846 0.000000 5.023032 2.374122 3.430098 2.163825 3.944597 4.137799 4.918424 3.454703 2.612603 1.094512 2.171782 5.378739 4.667127 6.194853 5.899743 4.647524 4.570931 4.897865 5.981268 0.000000 5.782884 4.810899 3.951847 3.462983 3.480776 6.029283 6.399439 2.188342 4.650636 2.159404 1.095717 4.662864 2.724005 4.913684 4.116213 6.783820 6.342170 6.349512 7.471176 2.520631 0.000000 2.589487 6.459896 2.768066 4.175572 2.191420 5.272970 4.417441 3.472136 5.263453 4.939860 4.677951 1.095125 3.926097 2.157698 3.441475 6.318396 5.328071 4.677128 4.897832 6.011518 5.626347 0.000000 6.266801 6.878542 4.672483 4.924984 3.472799 7.478681 7.453101 2.180002 6.372707 4.093697 2.714787 3.927373 1.096262 3.445132 2.169047 8.410639 7.684093 7.436947 8.423471 4.821212 2.477812 5.022318 0.000000 5.035195 8.334185 4.689712 5.928962 3.456991 7.566471 6.828409 3.942170 7.265437 6.190159 5.378271 2.163174 3.434245 1.095180 2.189176 8.631403 7.605012 6.975521 7.371230 7.272161 5.990955 2.482024 4.346153 0.000000 6.462865 8.513224 5.403254 6.221863 3.955934 8.457534 8.052311 3.456154 7.709604 5.884766 4.664618 3.439107 2.167282 2.190067 1.095414 9.495369 8.565708 8.097863 8.833255 6.826244 4.817915 4.337941 2.505312 2.515798 0.000000 1.0420221 0.4191073 0.3022855 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= 173 173 173 173 173 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 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= 6555 NPrTT= 33240 LenC2= 6047 LenP2D= 20401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.33D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -973.544718534168 -973.549253953809 -0.004535419641 -973.729147030493 -0.179893076684 -973.755084276166 -0.025937245673 -973.826581894746 -0.071497618580 -973.827368653866 -0.000786759121 -973.827648111894 -0.000279458028 -973.827726341409 -0.000078229516 -973.827729835161 -0.000003493751 -973.827821065438 -0.000091230277 -973.827821038145 0.000000027293 -973.827821280018 -0.000000241873 -973.827821434349 -0.000000154331 -973.827821443490 -0.000000009142 -973.827821444150 -0.000000000660 -973.827821444179 -0.000000000029 -973.827821444203 -0.000000000024 -973.827821444222 -0.000000000018 -973.827821444 18 9.707027446623e+02 -4.333446249870e+03 1.365013464286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.06834234e-01 7.77382741e-01 3.80684228e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.015226390 0.045573121 0.005708331 -0.042478247 -0.066724645 -0.011053988 0.009266257 0.003828519 0.000445637 -0.010938435 -0.022594080 -0.002307818 0.002204142 0.006563554 0.000491379 -0.021822294 0.000285662 0.007788880 -0.017595158 0.005190468 -0.010013136 0.006856344 -0.012657413 0.000365517 0.033110675 0.053419348 0.010066391 -0.012276017 -0.005191853 -0.001721314 0.012192874 -0.003460941 0.000219416 -0.015199526 0.004725018 -0.000414079 -0.010998713 -0.012110865 -0.000628721 0.016438863 0.000170587 0.000707118 0.013604105 0.011498877 0.000721380 0.005824166 -0.002681154 -0.001197325 0.004117142 0.001876985 -0.002653759 0.001160784 -0.001621351 0.002244905 0.004285894 -0.002981660 0.001056122 -0.000509424 0.001237609 0.000220332 0.001744792 -0.003951071 0.000251464 -0.001413517 0.001282455 -0.000323444 0.001654598 -0.004283313 -0.000050306 0.001690268 0.003893424 0.000030599 0.003854036 -0.001287281 0.000046417 0.066724645 0.014776416 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -973.841156476396 -973.841319625648 -0.000163149252 -973.841318449231 0.000001176417 -973.841320645873 -0.000002196642 -973.841321609461 -0.000000963588 -973.841479080501 -0.000157471041 -973.841479374079 -0.000000293578 -973.841479152330 0.000000221749 -973.841479429282 -0.000000276952 -973.841479434265 -0.000000004983 -973.841479435353 -0.000000001088 -973.841479435376 -0.000000000023 -973.841479435384 -0.000000000008 -973.841479435375 0.000000000009 -973.841479435 14 9.698387058332e+02 -4.300295775157e+03 1.348972527918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.105465 -18.753965 -9.992438 -9.961682 -9.948180 -9.934332 -9.931606 -9.928950 -9.920314 -9.920159 -9.918750 -9.918353 -9.917797 -9.913093 -9.912690 -7.706904 -5.729875 -5.725085 -5.716385 -0.949002 -0.814293 -0.776276 -0.749899 -0.718173 -0.693448 -0.675160 -0.658456 -0.588705 -0.588020 -0.567169 -0.531532 -0.506866 -0.470169 -0.461126 -0.448525 -0.428730 -0.415864 -0.401056 -0.395568 -0.390803 -0.375741 -0.375414 -0.364337 -0.360875 -0.351667 -0.332722 -0.327843 -0.316576 -0.307808 -0.296552 -0.287020 -0.277178 -0.234258 -0.228579 -0.204543 -0.194907 -0.104047 -0.071444 -0.032483 -0.018700 -0.004160 0.014526 0.051920 0.094212 0.099281 0.103533 0.113138 0.123097 0.123600 0.129628 0.141628 0.152261 0.158678 0.160753 0.172699 0.183360 0.187437 0.195047 0.218543 0.223946 0.232857 0.238467 0.253122 0.256974 0.261097 0.267950 0.278106 0.286546 0.294215 0.301749 0.313107 0.317486 0.332266 0.338649 0.344820 0.351362 0.360188 0.363303 0.368543 0.369436 0.375748 0.378696 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74105 1.22732 0.97830 1.00688 1.07955 0.86341 1.79278 1.79393 1.80851 0.21158 0.21172 0.20951 0.62963 0.64069 0.82595 0.41989 0.48861 0.86636 1.13255 0.85915 0.97650 0.86753 1.25971 1.14294 0.96024 0.38239 0.28671 0.35714 1.17443 0.81366 0.72967 0.83304 0.92510 0.85606 0.77470 0.15801 0.03607 0.26900 1.17432 0.81386 0.74681 0.46269 0.89977 0.90750 0.80906 -0.07828 -0.41218 0.23224 1.17432 0.81378 0.74962 0.45838 0.90186 0.91839 0.79222 -0.17563 -0.21201 0.20508 1.17424 0.81417 0.72437 0.63474 0.91319 0.86210 0.91394 0.19556 0.03623 0.18083 1.17434 0.81421 0.71995 0.78090 0.79138 0.92302 0.92507 0.12864 0.19180 0.23300 1.17438 0.81380 0.75792 0.45024 0.92738 0.91272 0.75915 -0.11303 -0.29597 0.20340 1.17463 0.81380 0.78896 0.36137 0.90757 0.87961 0.67088 0.06081 0.07062 0.17706 1.17438 0.81398 0.75290 0.56888 0.94656 0.92896 0.73506 0.11158 0.14062 0.22128 1.17435 0.81398 0.74898 0.56707 0.92997 0.92710 0.76659 0.14728 0.13447 0.25249 1.17437 0.81399 0.75268 0.55639 0.92536 0.93705 0.75178 0.05966 0.16180 0.24478 1.17438 0.81399 0.75311 0.55476 0.91288 0.94327 0.75782 0.07112 0.18851 0.24852 1.17441 0.81412 0.75463 0.53492 0.92738 0.92587 0.75253 0.04172 0.07672 0.24380 1.17442 0.81413 0.75597 0.53885 0.94467 0.91300 0.74412 0.14559 -0.03094 0.24061 0.50618 0.23968 0.50330 0.24377 0.50851 0.21317 0.50908 0.22301 0.50879 0.20872 0.51494 0.24230 0.51420 0.23618 0.51538 0.23993 0.51545 0.25192 0.51553 0.25167 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 S O C C C C C C C C C C C C C H H H H H H H H H H 0.204334 -0.224843 -0.569753 0.444215 0.373975 -0.449381 -0.682321 0.410008 0.094689 -0.394200 -0.462273 -0.377856 -0.418361 -0.246103 -0.240432 0.254136 0.252934 0.278326 0.267910 0.282493 0.242761 0.249613 0.244696 0.232630 0.232800 0.00000 7.24337068e-01 8.19996303e-01 -1.29394303e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8411 2.0842 -0.3289 2.8003 -85.8428 -90.2656 -97.6938 -13.1976 1.2540 -0.5273 5.4246 1.0018 -6.4264 -13.1976 1.2540 -0.5273 82.8880 -56.0958 9.9723 30.1107 35.2184 2.3934 -5.7972 -16.8281 0.9621 4.2238 -3050.8750 -1293.3075 -138.4603 -101.2314 -15.4160 28.6498 5.2621 -28.3210 0.1797 -739.1034 -589.1038 -268.8433 -2.9813 -1.4011 22.3520 0 -973.8414794 4.431E-9 3.29E-5 4.0330505,0.7448337,-4.7778842,-9.8120701,0.9323493,-0.3920454 C01 [X(C13H10O1S1)] 0.7243371 0.8199963 -0.1293943 @ -0.000062264 0.000035671 -0.000019905 -0.000059831 -0.000066034 0.000012518 -0.000007761 0.000023385 -0.000026735 0.000087472 -0.000103817 -0.000005100 0.000013783 -0.000046277 -0.000006598 -0.000072789 0.000025712 0.000042547 0.000083821 -0.000008800 0.000000274 -0.000020915 -0.000009683 0.000012233 0.000043411 0.000103084 0.000009099 -0.000030324 0.000060472 0.000021856 0.000041579 -0.000010593 -0.000011401 -0.000021118 -0.000000336 0.000004237 0.000002439 0.000028642 0.000004017 0.000011863 -0.000014203 -0.000000655 -0.000004843 0.000002989 0.000000121 0.000020351 0.000015638 -0.000065102 0.000027356 -0.000030869 -0.000015159 -0.000013110 -0.000013980 -0.000000113 -0.000009838 -0.000001334 0.000021227 -0.000006754 0.000005552 0.000000611 -0.000008570 0.000005751 0.000019049 0.000001893 0.000000074 -0.000004829 -0.000004412 -0.000001435 0.000007031 -0.000005613 0.000002464 -0.000004558 -0.000005827 -0.000002073 0.000005335 204.2034999999999 AuxInfo=1/0/N:15,14,13,12,11,10,6,7,8,5,4,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:25SO1C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s3;;s1s6;s5;s2s4s6;s4;s8s10;s5;s8;s12;s13s14;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000268934 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H10OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.2034999999999 0 1 AuxInfo=1/0/N:15,14,13,12,11,10,6,7,8,5,4,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:25SO1C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s3;;s1s6;s5;s2s4s6;s4;s8s10;s5;s8;s12;s13s14;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27154.inp" -scrdir="/scratch/" chk=000268934-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 000268934 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 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 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 0 0 0 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 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| 0.000184 0.000053 0.011655 0.003586 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.110932e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1007.6430629077 178 412 178 56 56 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 0 204.2034999999999 AuxInfo=1/0/N:15,14,13,12,11,10,6,7,8,5,4,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:25SO1C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s3;;s1s6;s5;s2s4s6;s4;s8s10;s5;s8;s12;s13s14;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.550592 0.000000 1.832436 3.717118 0.000000 2.859786 2.409119 1.415941 0.000000 2.798600 4.893638 1.447709 2.486317 0.000000 2.820363 2.421712 3.063815 2.614045 4.507758 0.000000 1.888640 3.647630 2.825501 3.006641 4.174019 1.530253 0.000000 4.155976 5.069466 2.495367 2.867717 1.449760 5.343916 5.281907 0.000000 3.282447 1.268780 2.582657 1.497153 3.893462 1.529535 2.554038 4.358530 0.000000 4.184224 2.789670 2.462648 1.441353 2.851072 3.897878 4.416104 2.448181 2.492451 0.000000 4.687363 4.173138 2.856135 2.467594 2.492539 5.072998 5.355199 1.436184 3.787023 1.384824 0.000000 3.074682 6.206144 2.529505 3.813641 1.434602 5.433175 4.795609 2.477365 5.109630 4.284775 3.790488 0.000000 5.279631 6.467250 3.801302 4.299357 2.485851 6.746388 6.588848 1.431762 5.789472 3.760946 2.499781 2.831141 0.000000 4.465839 7.358101 3.803512 4.952276 2.466237 6.789803 6.184754 2.847024 6.343349 5.119222 4.283132 1.397312 2.446081 0.000000 5.409951 7.473791 4.307845 5.152428 2.860573 7.363011 6.970950 2.462347 6.634609 4.910493 3.778212 2.451864 1.397062 1.428879 0.000000 3.813797 2.519012 4.103501 3.488260 5.547813 1.104850 2.184874 6.309864 2.139563 4.624479 5.897969 6.496931 7.729492 7.853661 8.401015 0.000000 2.963187 2.963557 3.341724 3.048070 4.702745 1.109669 2.169372 5.576937 2.151752 4.294407 5.387291 5.534222 6.932416 6.871634 7.486660 1.783272 0.000000 2.461435 3.768350 3.082695 3.169865 4.327937 2.196452 1.103187 5.332510 2.811605 4.437479 5.351943 4.982099 6.614952 6.314964 7.034325 2.585354 3.103536 0.000000 2.414595 4.525508 3.771105 4.070470 5.047179 2.195221 1.101778 6.253887 3.517107 5.494221 6.414888 5.463528 7.512120 6.849826 7.770160 2.545002 2.532134 1.798846 0.000000 5.023032 2.374122 3.430098 2.163825 3.944597 4.137800 4.918424 3.454703 2.612604 1.094512 2.171782 5.378739 4.667127 6.194853 5.899743 4.647524 4.570931 4.897865 5.981268 0.000000 5.782883 4.810899 3.951847 3.462983 3.480776 6.029284 6.399439 2.188342 4.650637 2.159404 1.095717 4.662864 2.724005 4.913684 4.116213 6.783820 6.342170 6.349513 7.471175 2.520631 0.000000 2.589487 6.459896 2.768066 4.175573 2.191421 5.272971 4.417442 3.472136 5.263454 4.939860 4.677952 1.095125 3.926097 2.157698 3.441475 6.318396 5.328072 4.677128 4.897832 6.011518 5.626347 0.000000 6.266801 6.878543 4.672484 4.924984 3.472799 7.478682 7.453101 2.180002 6.372708 4.093698 2.714787 3.927373 1.096262 3.445133 2.169047 8.410639 7.684094 7.436948 8.423472 4.821212 2.477812 5.022319 0.000000 5.035195 8.334185 4.689712 5.928962 3.456992 7.566472 6.828410 3.942170 7.265437 6.190160 5.378272 2.163174 3.434245 1.095180 2.189177 8.631404 7.605012 6.975521 7.371230 7.272161 5.990955 2.482024 4.346153 0.000000 6.462865 8.513225 5.403254 6.221863 3.955934 8.457534 8.052311 3.456154 7.709605 5.884767 4.664619 3.439106 2.167283 2.190067 1.095415 9.495369 8.565708 8.097863 8.833255 6.826245 4.817916 4.337941 2.505313 2.515798 0.000000 C13H10OS 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 0 204.2034999999999 AuxInfo=1/0/N:15,14,13,12,11,10,6,7,8,5,4,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:25SO1C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s3;;s1s6;s5;s2s4s6;s4;s8s10;s5;s8;s12;s13s14;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0420222 0.4191073 0.3022855 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= 6555 NPrTT= 33240 LenC2= 6047 LenP2D= 20401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.33D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -973.564180862971 -972.844456858900 0.719724004071 -973.506606192052 -0.662149333152 -973.825929719839 -0.319323527787 -973.831734210128 -0.005804490289 -973.839462025357 -0.007727815229 -973.840773645171 -0.001311619814 -973.841116570765 -0.000342925594 -973.841276205536 -0.000159634770 -973.841312764852 -0.000036559316 -973.841325970348 -0.000013205496 -973.841466090508 -0.000140120159 -973.841464834213 0.000001256295 -973.841466564057 -0.000001729844 -973.841466523128 0.000000040929 -973.841466579654 -0.000000056526 -973.841466583662 -0.000000004008 -973.841466583781 -0.000000000119 -973.841466583824 -0.000000000044 -973.841466583817 0.000000000007 -973.841466584 20 9.698387570151e+02 -4.300295934806e+03 1.348972648300e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 402653184 MDV= 275630759 LenX= 275630759 LenY= 275598634 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= 15931 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781468. 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= 15931 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= 8.76D-15 1.28D-09 XBig12= 7.43D+02 1.73D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.76D-15 1.28D-09 XBig12= 1.45D+02 1.80D+00. 75 vectors produced by pass 2 Test12= 8.76D-15 1.28D-09 XBig12= 1.12D+00 8.87D-02. 75 vectors produced by pass 3 Test12= 8.76D-15 1.28D-09 XBig12= 7.17D-04 2.33D-03. 62 vectors produced by pass 4 Test12= 8.76D-15 1.28D-09 XBig12= 1.09D-07 2.53D-05. 12 vectors produced by pass 5 Test12= 8.76D-15 1.28D-09 XBig12= 1.65D-11 3.17D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.28D-09 XBig12= 3.84D-15 5.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 376 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.869 -8.848 177.049 -1.892 2.589 69.429 517.136 -66.465 430.959 -7.299 13.873 109.955 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1216.900S 2018-02-28T23:27:34.000+01:00 -88.10545 -18.75397 -9.99244 -9.96168 -9.94818 -9.93433 -9.93161 -9.92895 -9.92032 -9.92016 -9.91875 -9.91835 -9.91780 -9.91309 -9.91269 -7.70689 -5.72987 -5.72507 -5.71637 -0.94900 -0.81430 -0.77628 -0.74990 -0.71817 -0.69345 -0.67516 -0.65846 -0.58871 -0.58802 -0.56717 -0.53153 -0.50687 -0.47017 -0.46113 -0.44852 -0.42873 -0.41586 -0.40106 -0.39557 -0.39080 -0.37574 -0.37541 -0.36434 -0.36087 -0.35167 -0.33272 -0.32784 -0.31658 -0.30781 -0.29655 -0.28702 -0.27717 -0.23426 -0.22857 -0.20454 -0.19490 -0.10405 -0.07144 -0.03248 -0.01870 -0.00416 0.01453 0.05192 0.09422 0.09928 0.10353 0.11314 0.12310 0.12360 0.12963 0.14163 0.15226 0.15868 0.16075 0.17270 0.18336 0.18744 0.19505 0.21855 0.22395 0.23286 0.23847 0.25313 0.25699 0.26109 0.26795 0.27811 0.28655 0.29421 0.30176 0.31311 0.31748 0.33226 0.33865 0.34483 0.35135 0.36018 0.36329 0.36855 0.36943 0.37575 0.37869 0.37936 0.39072 0.39774 0.41246 0.41711 0.42824 0.43687 0.44946 0.45927 0.47472 0.48524 0.50854 0.51366 0.52048 0.53633 0.55899 0.57070 0.57996 0.59062 0.61587 0.62027 0.63710 0.64808 0.67601 0.68736 0.72228 0.74612 0.76371 0.78001 0.81262 0.83936 0.85175 0.87937 0.89746 0.91821 0.93507 0.94618 0.95932 0.98680 0.99309 1.00653 1.02359 1.05911 1.09481 1.12270 1.13398 1.13788 1.16926 1.17424 1.22652 1.23904 1.26651 1.29706 1.31679 1.42958 1.46199 1.67678 5.12169 5.16349 5.27670 7.50142 22.26393 22.45635 22.50753 22.54451 22.56474 22.57601 22.62128 22.64332 22.67505 22.68524 22.75166 22.76263 22.78877 41.54638 191.76678 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 S O C C C C C C C C C C C C C H H H H H H H H H H 0.204316 -0.224834 -0.569607 0.444200 0.373970 -0.449210 -0.682460 0.409999 0.094601 -0.394178 -0.462338 -0.377738 -0.418422 -0.246118 -0.240421 0.254129 0.252891 0.278331 0.267914 0.282493 0.242758 0.249591 0.244702 0.232637 0.232795 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O C C C C C C C C C C C C C 0.204316 -0.224834 -0.569607 0.444200 0.373970 0.057810 -0.136215 0.409999 0.094601 -0.111685 -0.219580 -0.128147 -0.173720 -0.013481 -0.007626 0.00000 6.68162208e-01 -8.64643031e-01 1.40761601e-01 2.50869221e+02 -8.84801810e+00 1.77048545e+02 -1.89189769e+00 2.58925917e+00 6.94294201e+01 -7.9826 -4.9554 0.0016 0.0017 0.0023 8.9426 58.6865 64.4379 110.7414 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 58.6617 64.4365 110.7376 197.5550 202.6462 213.5281 270.9231 302.3055 355.0544 388.4733 399.0561 413.6031 470.3501 510.4759 520.9514 549.5520 561.0822 616.3419 627.2932 644.9222 682.8266 700.3389 762.5518 798.2924 809.5579 840.5261 847.8951 866.9885 890.9465 960.6284 963.7926 974.2987 993.2498 1006.0816 1025.1610 1036.1506 1095.2209 1135.2129 1137.7642 1160.0426 1177.5370 1190.6322 1233.7209 1259.7252 1281.3547 1294.5764 1318.2772 1330.2763 1398.8810 1407.8479 1423.6324 1426.9896 1445.6382 1446.8782 1502.3118 1554.7229 1573.6410 1603.5322 1626.3368 2981.1945 3030.5406 3062.5334 3108.3798 3125.7727 3133.9028 3135.9858 3149.1087 3163.8235 3166.4433 4.1279 6.4634 4.6801 5.2647 2.7136 4.5219 3.6881 9.5268 6.3984 9.5148 4.0634 3.1544 3.4290 3.2952 6.1870 3.3319 4.6743 5.6489 4.6190 5.7679 6.1024 3.0313 1.3459 2.8910 4.9907 1.5905 1.7203 6.2194 1.7805 2.5093 1.7049 2.0492 1.3405 1.3700 2.5620 2.2224 2.8816 1.8007 1.1734 1.2458 1.1194 1.4055 1.9280 1.8549 1.8005 1.3760 2.0821 2.1246 5.1550 2.6151 3.5114 1.1712 1.0965 2.3186 3.4777 7.6739 9.7970 6.3527 6.6518 1.0633 1.0598 1.0955 1.1070 1.0863 1.0886 1.0880 1.0950 1.0960 1.1005 0.0084 0.0158 0.0338 0.1211 0.0657 0.1215 0.1595 0.5130 0.4752 0.8460 0.3812 0.3179 0.4469 0.5059 0.9893 0.5929 0.8670 1.2643 1.0709 1.4135 1.6764 0.8760 0.4611 1.0855 1.9271 0.6620 0.7287 2.7544 0.8327 1.3643 0.9331 1.1461 0.7792 0.8170 1.5864 1.4058 2.0365 1.3673 0.8950 0.9878 0.9145 1.1739 1.7290 1.7343 1.7418 1.3587 2.1319 2.2152 5.9434 3.0539 4.1930 1.4052 1.3501 2.8598 4.6245 10.9288 14.2941 9.6242 10.3659 5.5680 5.7350 6.0539 6.3021 6.2533 6.2995 6.3040 6.3978 6.4639 6.5009 7.9559 0.0748 0.1852 3.2060 1.6624 3.6514 1.4639 0.7712 1.0704 6.5044 5.6466 6.9890 5.2396 4.5660 0.9073 9.1658 2.2355 1.4437 1.4891 2.6698 7.1121 2.6330 53.1303 3.1195 6.1402 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