Gaussian 09 GINC-KIMIK2069 CBGUSER 000205587 EM64L-G09RevD.01 15-Nov-2017 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 266.59696099999985 0 1 AuxInfo=1/0/N:12,13,8,9,15,16,11,10,14,7,1,5,6,4,3,2/E:(1,2)(3,4)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.4,16.1/rA:30ClS1P4OOOC3CCC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s5;s6;s7;s7;s8;s9;s1s10;s11;s14s15;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5951.inp" -scrdir="/scratch/" chk=000205587.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 000205587 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 35 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 R29 R30 1 2 3 3 3 4 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 16 14 3 4 5 6 7 8 9 10 11 12 17 18 13 19 20 14 21 15 22 23 24 25 26 27 28 16 16 29 30 1.726 1.9018 1.6723 1.6294 1.6313 1.3911 1.4723 1.4618 1.4023 1.4017 1.5154 1.1072 1.1074 1.514 1.112 1.1057 1.3941 1.0911 1.3974 1.0903 1.0958 1.0992 1.1002 1.098 1.1002 1.1002 1.3976 1.3998 1.0913 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 4 4 5 3 3 3 4 4 10 5 5 5 12 12 17 6 6 6 13 13 19 7 7 14 7 7 15 8 8 8 23 23 24 9 9 9 26 26 27 1 1 10 11 11 16 14 14 15 3 3 3 3 3 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 4 5 6 5 6 6 7 8 9 10 11 11 12 17 18 17 18 18 13 19 20 19 20 20 14 21 21 15 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 16 16 16 29 29 15 30 30 114.7585 118.7555 119.8293 97.8967 102.8818 99.1722 116.429 115.9356 118.9567 118.0348 119.1203 122.6278 102.404 108.7084 109.5444 112.2848 112.2356 111.2358 110.9127 99.3216 111.033 112.1325 113.1857 109.434 116.9466 120.8017 122.2469 118.3369 120.491 121.1721 111.5264 111.2965 111.0267 108.2399 108.1737 106.3719 110.9956 112.9981 111.6385 106.6203 106.9474 107.3048 118.6762 118.9164 122.4068 120.7934 119.5805 119.626 118.8883 120.5302 120.5814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 5 6 2 4 6 2 4 5 3 3 3 3 3 3 3 3 4 4 11 11 4 4 10 10 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 21 21 7 7 22 22 1 1 10 10 11 11 29 29 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 6 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 11 11 11 11 14 14 14 14 15 15 15 15 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 7 7 8 8 8 9 9 9 10 11 12 17 18 13 19 20 14 21 14 21 15 22 15 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 16 1 16 16 29 16 29 15 30 15 30 14 30 14 30 -61.4622 171.7532 70.4031 -55.2349 68.7098 173.2101 -2.4966 -131.2779 128.3706 -93.4928 91.7177 178.4084 -62.6174 59.1188 80.1309 -161.7415 -46.6314 -174.5929 4.6274 0.0016 179.2219 174.5526 -5.5043 0.0143 179.9574 177.3619 -61.6483 56.643 60.9345 -178.0757 -59.7844 -65.2532 55.7366 174.0278 157.7947 -82.4887 38.5764 47.759 167.4756 -71.4593 -76.6396 43.077 164.1421 -179.8179 -0.0896 0.9739 -179.2978 0.0558 179.986 -179.8869 0.0433 179.8863 -0.233 0.1586 -179.9606 -0.1393 179.98 179.9305 0.0498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 180 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 30 30 30 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= 9316 NPrTT= 44926 LenC2= 8223 LenP2D= 25247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.78D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 59 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00169 0.00283 0.00352 0.00399 0.00560 0.00601 0.00805 0.01993 0.02043 0.02095 0.02113 0.02135 0.02163 0.02261 0.02646 0.03246 0.05252 0.05547 0.05602 0.05628 0.05698 0.05822 0.05872 0.06808 0.10745 0.11103 0.11515 0.12439 0.12851 0.13107 0.13487 0.14241 0.15024 0.15749 0.15912 0.15978 0.15995 0.16013 0.16048 0.16129 0.16528 0.16682 0.16945 0.18063 0.19552 0.20271 0.21568 0.22279 0.23163 0.23271 0.24679 0.25152 0.26063 0.28860 0.30879 0.31382 0.31966 0.32540 0.32885 0.32988 0.33325 0.33633 0.33708 0.33783 0.34043 0.34264 0.34349 0.34660 0.34790 0.34885 0.35247 0.35803 0.37231 0.37726 0.41831 0.42191 0.43217 0.44614 0.45192 0.46035 0.46421 0.46910 0.48153 RFO step: Lambda=-1.35043846D-08. 1 2 0.00057093 0.00000026 0.00000014 0.00000001 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 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3.44996 3.89556 3.30943 3.24703 3.25519 2.68461 2.82974 2.83203 2.67266 2.66607 2.88182 2.08917 2.09224 2.88172 2.08910 2.09137 2.65590 2.06547 2.66904 2.06611 2.08945 2.08434 2.08416 2.08943 2.08473 2.08423 2.66285 2.67313 2.06883 2.06603 2.06106 2.05806 2.06545 1.72198 1.73772 1.75535 2.13634 2.07520 2.06891 2.09812 2.05689 2.12595 1.85164 1.88642 1.90024 1.95301 1.95934 1.91036 1.85166 1.88587 1.89868 1.95511 1.95845 1.91109 2.05129 2.09746 2.13442 2.07398 2.08567 2.12353 1.91293 1.93471 1.93191 1.89451 1.89290 1.89597 1.91217 1.93490 1.93382 1.89221 1.89230 1.89743 2.06714 2.07564 2.14039 2.11063 2.08981 2.08272 2.06408 2.10506 2.11404 -0.98393 3.06206 1.27569 -0.76848 1.47074 -3.04089 -0.75111 -3.00787 1.51659 -1.12244 2.08960 2.92340 -1.26244 0.81121 2.96417 -1.21948 0.85387 -3.07167 0.06563 -0.00338 3.13392 3.06451 -0.07470 -0.00545 3.13853 3.11691 -1.07538 1.02976 1.06345 -3.12884 -1.02370 -1.09264 0.99825 3.10339 3.11830 -1.07720 1.03119 1.06436 -3.13114 -1.02276 -1.09362 0.99406 3.10245 -3.13989 0.00807 0.00610 -3.12913 0.01002 -3.13921 -3.13401 -0.00006 -3.13889 0.00381 -0.00369 3.13901 -0.00560 3.13488 -3.13958 0.00090 0.00003 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00011 -0.00001 -0.00005 0.00006 0.00000 -0.00013 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00016 -0.00001 0.00017 0.00007 0.00003 -0.00011 -0.00003 0.00013 -0.00005 0.00006 -0.00004 -0.00001 0.00003 0.00004 0.00005 -0.00003 -0.00004 -0.00005 0.00002 0.00000 0.00000 -0.00002 -0.00005 0.00004 0.00000 0.00004 -0.00004 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00005 0.00000 -0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00002 0.00016 0.00021 0.00030 -0.00007 -0.00023 -0.00020 -0.00028 -0.00021 -0.00027 0.00035 0.00031 0.00013 0.00014 0.00013 -0.00003 -0.00003 0.00002 0.00003 0.00006 0.00007 0.00011 -0.00003 0.00002 -0.00008 -0.00002 0.00007 0.00006 0.00005 0.00001 0.00001 -0.00001 0.00013 0.00013 0.00011 0.00005 0.00005 0.00008 0.00004 0.00004 0.00008 0.00003 0.00003 0.00007 -0.00007 0.00000 -0.00011 -0.00004 0.00001 0.00002 -0.00004 -0.00003 0.00001 0.00004 -0.00006 -0.00003 0.00005 0.00002 0.00004 0.00001 0.00006 0.00000 0.00003 0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00003 -0.00003 0.00006 -0.00002 -0.00007 0.00000 -0.00005 0.00006 -0.00001 0.00004 -0.00003 -0.00003 0.00003 -0.00002 0.00001 0.00004 0.00003 -0.00001 -0.00003 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00002 -0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00008 0.00012 0.00007 -0.00079 -0.00079 -0.00082 0.00026 0.00025 0.00027 -0.00045 -0.00044 0.00020 0.00024 0.00022 -0.00050 -0.00050 -0.00054 0.00010 0.00006 0.00009 0.00005 -0.00003 0.00003 -0.00002 0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00004 -0.00005 -0.00003 -0.00015 -0.00019 -0.00016 -0.00020 -0.00023 -0.00021 -0.00013 -0.00017 -0.00014 -0.00007 -0.00007 -0.00003 -0.00003 -0.00008 0.00002 -0.00014 -0.00004 -0.00002 0.00000 -0.00002 0.00001 0.00010 0.00007 0.00000 -0.00003 0.00010 -0.00011 0.00002 -0.00002 0.00003 -0.00001 -0.00013 0.00000 -0.00002 0.00002 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00013 -0.00004 0.00017 0.00004 0.00000 -0.00005 -0.00005 0.00006 -0.00004 0.00001 0.00001 -0.00002 0.00007 0.00002 0.00002 0.00000 -0.00006 -0.00004 0.00006 0.00003 -0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00005 -0.00004 0.00002 0.00002 -0.00004 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00000 -0.00003 0.00007 -0.00002 -0.00005 0.00001 0.00002 -0.00004 -0.00001 0.00004 0.00001 -0.00003 0.00001 -0.00005 0.00003 0.00002 0.00023 0.00033 0.00038 -0.00087 -0.00102 -0.00102 -0.00002 0.00004 0.00000 -0.00010 -0.00014 0.00033 0.00038 0.00035 -0.00053 -0.00053 -0.00052 0.00012 0.00012 0.00016 0.00016 -0.00006 0.00005 -0.00010 0.00001 0.00006 0.00004 0.00004 -0.00001 -0.00002 -0.00003 0.00009 0.00008 0.00007 -0.00011 -0.00014 -0.00008 -0.00016 -0.00019 -0.00013 -0.00010 -0.00013 -0.00007 -0.00014 -0.00007 -0.00014 -0.00007 -0.00006 0.00005 -0.00018 -0.00007 -0.00001 0.00005 -0.00008 -0.00002 0.00015 0.00009 0.00004 -0.00002 3.45006 3.89545 3.30945 3.24701 3.25522 2.68460 2.82960 2.83203 2.67264 2.66609 2.88185 2.08918 2.09226 2.88174 2.08911 2.09136 2.65591 2.06549 2.66903 2.06612 2.08945 2.08435 2.08416 2.08944 2.08476 2.08423 2.66283 2.67315 2.06883 2.06603 2.06094 2.05801 2.06562 1.72202 1.73772 1.75530 2.13629 2.07526 2.06886 2.09813 2.05690 2.12592 1.85171 1.88643 1.90026 1.95301 1.95928 1.91031 1.85172 1.88590 1.89867 1.95507 1.95842 1.91109 2.05128 2.09751 2.13438 2.07399 2.08569 2.12350 1.91291 1.93470 1.93192 1.89451 1.89292 1.89597 1.91214 1.93498 1.93380 1.89217 1.89230 1.89745 2.06710 2.07563 2.14043 2.11065 2.08978 2.08273 2.06404 2.10509 2.11406 -0.98370 3.06239 1.27606 -0.76935 1.46972 -3.04191 -0.75113 -3.00783 1.51660 -1.12254 2.08946 2.92373 -1.26206 0.81157 2.96364 -1.22002 0.85335 -3.07155 0.06575 -0.00322 3.13408 3.06445 -0.07465 -0.00555 3.13854 3.11697 -1.07534 1.02980 1.06344 -3.12887 -1.02373 -1.09255 0.99833 3.10347 3.11820 -1.07734 1.03111 1.06420 -3.13133 -1.02289 -1.09372 0.99393 3.10238 -3.14002 0.00800 0.00596 -3.12920 0.00996 -3.13917 -3.13418 -0.00013 -3.13891 0.00386 -0.00378 3.13899 -0.00545 3.13496 -3.13954 0.00088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.001955 0.000571 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.193392e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 3 4 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 16 14 3 4 5 6 7 8 9 10 11 12 17 18 13 19 20 14 21 15 22 23 24 25 26 27 28 16 16 29 30 1.8256 2.0614 1.7513 1.7183 1.7226 1.4206 1.4974 1.4986 1.4143 1.4108 1.525 1.1055 1.1072 1.5249 1.1055 1.1067 1.4054 1.093 1.4124 1.0933 1.1057 1.103 1.1029 1.1057 1.1032 1.1029 1.4091 1.4146 1.0948 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 4 4 5 3 3 3 4 4 10 5 5 5 12 12 17 6 6 6 13 13 19 7 7 14 7 7 15 8 8 8 23 23 24 9 9 9 26 26 27 1 1 10 11 11 16 14 14 15 3 3 3 3 3 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 4 5 6 5 6 6 7 8 9 10 11 11 12 17 18 17 18 18 13 19 20 19 20 20 14 21 21 15 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 16 16 16 29 29 15 30 30 118.0903 117.918 118.3417 98.6621 99.5641 100.574 122.4034 118.9003 118.5396 120.2135 117.8509 121.8077 106.0909 108.0836 108.8756 111.8995 112.2621 109.4553 106.0922 108.0522 108.7865 112.0197 112.2108 109.4977 117.5302 120.1759 122.2935 118.8302 119.5001 121.6695 109.603 110.851 110.6902 108.5472 108.4551 108.6309 109.5594 110.8617 110.7999 108.4158 108.4207 108.7147 118.4383 118.9254 122.6353 120.9303 119.7372 119.3311 118.2632 120.6112 121.1255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 5 6 2 4 6 2 4 5 3 3 3 3 3 3 3 3 4 4 11 11 4 4 10 10 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 21 21 7 7 22 22 1 1 10 10 11 11 29 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.59696099999985 AuxInfo=1/0/N:12,13,8,9,15,16,11,10,14,7,1,5,6,4,3,2/E:(1,2)(3,4)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.4,16.1/rA:30ClS1P4OOOC3CCC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s5;s6;s7;s7;s8;s9;s1s10;s11;s14s15;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.902404 0.000000 5.988577 1.901758 0.000000 5.081916 3.012798 1.672278 0.000000 7.132663 3.041911 1.629434 2.490039 0.000000 5.408865 3.060121 1.631340 2.583441 2.482692 0.000000 3.975978 3.466062 2.608133 1.391067 3.802997 3.130738 0.000000 8.044514 3.489985 2.630777 3.028123 1.472254 3.872873 4.373577 0.000000 5.693932 3.306502 2.665952 3.794611 3.678562 1.461818 4.008117 5.033904 0.000000 2.689214 4.519465 3.436473 2.394805 4.564816 3.282595 1.402275 5.381702 4.022378 0.000000 4.516411 3.583653 3.433665 2.407786 4.697548 4.250542 1.401657 4.976810 4.907292 2.459785 0.000000 9.112345 4.846713 3.869833 4.295813 2.328612 4.764676 5.682935 1.515398 5.926334 6.530517 6.409939 0.000000 4.801350 3.593680 3.337814 4.040450 4.720626 2.451321 3.721501 5.945478 1.513974 3.561305 4.378197 7.041956 0.000000 1.725967 5.432002 4.669324 3.648959 5.914186 4.484893 2.383653 6.675112 4.937758 1.394133 2.790481 7.879474 4.091553 0.000000 3.993353 4.710667 4.679380 3.671946 6.025472 5.231213 2.403457 6.370184 5.676826 2.821425 1.397363 7.790909 4.815314 2.408952 0.000000 2.695357 5.536120 5.200492 4.167373 6.553124 5.341191 2.779478 7.118093 5.701016 2.446483 2.432068 8.451534 4.696848 1.397586 1.399832 0.000000 7.607098 3.818033 2.878425 2.625549 2.106958 4.190499 3.903745 1.107246 5.464336 4.959573 4.426856 2.189747 6.173651 6.193257 5.795219 6.568394 0.000000 8.558558 3.055847 2.862953 3.518568 2.117738 4.273683 4.729379 1.107433 5.210454 5.877287 5.085090 2.189282 6.053692 7.089219 6.471613 7.366913 1.827752 0.000000 5.879935 4.363295 3.482773 4.501394 4.184881 1.974837 4.751403 5.629229 1.111974 4.512919 5.792472 6.308739 2.190234 5.414745 6.507008 6.352894 6.095503 5.934739 0.000000 6.712915 2.990306 2.844965 4.288316 3.712457 2.125970 4.652987 4.956927 1.105713 4.914114 5.384774 5.813438 2.198383 5.836992 6.239249 6.449983 5.556390 4.933214 1.810322 0.000000 2.866279 4.894477 3.480079 2.632317 4.359569 2.934133 2.173403 5.344875 3.777801 1.091059 3.444513 6.302865 3.599734 2.181106 3.912349 3.442153 5.021173 5.983370 4.022581 4.766559 0.000000 5.606598 3.238865 3.464784 2.648207 4.593946 4.623460 2.168888 4.595921 5.299157 3.441731 1.090251 6.076317 4.927478 3.880644 2.172189 3.425347 4.046638 4.519171 6.268875 5.578645 4.335997 0.000000 9.913777 5.541939 4.757313 5.019275 3.320352 5.790877 6.375790 2.171626 6.956415 7.310421 6.960138 1.095837 8.015069 8.620475 8.340381 9.096142 2.556836 2.583531 7.384518 6.810056 7.157177 6.509407 0.000000 9.638705 4.959183 4.131325 4.914585 2.587379 4.847448 6.286632 2.171325 5.823053 7.088554 7.043848 1.099205 7.074643 8.452100 8.423994 9.061957 3.105777 2.522633 6.131668 5.555130 6.804680 6.716140 1.778525 0.000000 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6.170266 3.395792 7.028001 6.535938 3.912680 2.156151 8.485823 5.614695 3.399147 1.091263 2.158857 6.432475 7.003267 7.424480 6.995592 5.003608 2.500438 8.951756 9.127408 8.708414 6.336897 4.944619 5.158546 0.000000 2.843747 6.495571 6.260473 5.256354 7.636502 6.329168 3.868801 8.201008 6.567523 3.428484 3.420183 9.538605 5.428814 2.164882 2.167447 1.089346 7.636169 8.427278 7.176374 7.322650 4.338143 4.328701 10.171841 10.150402 9.510215 5.928422 5.144780 4.618748 2.493524 0.000000 0.6400930 0.2248625 0.2145674 -18.79543 -9.98117 -9.96955 -9.96593 -9.96107 -9.92363 -9.92343 -9.92199 -9.91831 -9.89052 -9.89003 -9.19296 -7.66827 -7.01825 -7.00491 -7.00425 -6.49378 -5.69299 -5.68057 -5.68049 -4.70968 -4.70924 -4.70884 -1.03074 -0.97829 -0.96564 -0.83751 -0.77961 -0.74023 -0.70190 -0.69719 -0.69217 -0.67791 -0.61035 -0.57994 -0.56970 -0.56526 -0.52196 -0.49628 -0.47865 -0.46817 -0.45022 -0.43792 -0.42964 -0.42209 -0.40752 -0.40084 -0.39499 -0.39006 -0.37641 -0.36159 -0.34929 -0.34615 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6.086773 3.634625 2.771265 4.083204 3.453861 1.498644 4.690818 4.810980 0.000000 2.784238 4.436243 3.397527 2.457774 4.745840 3.204938 1.414313 5.777063 4.432885 0.000000 4.633573 4.399726 3.831558 2.425140 4.950064 4.658432 1.410825 5.365282 5.996473 2.468619 0.000000 9.728617 4.965764 4.034700 4.706671 2.415316 4.993726 6.114697 1.524993 5.513851 7.037217 6.777568 0.000000 5.706971 4.994061 4.041389 4.997370 4.736964 2.416259 5.348824 6.176731 1.524943 4.700453 6.714663 6.795226 0.000000 1.825638 5.451766 4.720369 3.719521 6.125021 4.521551 2.411032 7.082850 5.612906 1.405443 2.807936 8.386977 5.690997 0.000000 4.106139 5.441432 5.052499 3.714985 6.295314 5.641004 2.430444 6.770957 6.906519 2.837575 1.412396 8.186187 7.424903 2.423699 0.000000 2.794117 5.914812 5.435158 4.238350 6.812576 5.602933 2.819910 7.539100 6.759054 2.469200 2.459608 8.920378 6.997676 1.409119 1.414558 0.000000 8.366099 4.024643 3.089011 3.126763 2.119497 4.502351 4.412812 1.105542 5.484983 5.583930 4.796498 2.192138 6.777421 6.808956 6.204736 7.103858 0.000000 8.757979 3.064526 2.899081 3.801669 2.130924 4.360713 5.030862 1.107167 4.916122 6.060975 5.528369 2.197889 6.387594 7.308039 6.895924 7.698745 1.806492 0.000000 7.112412 3.976730 3.065617 4.514103 3.183461 2.120113 5.370983 4.455284 1.105506 5.295528 6.654005 4.885380 2.193563 6.556518 7.689244 7.663721 5.277904 4.599904 0.000000 6.206628 3.081790 2.911362 4.364599 3.872725 2.130490 4.841040 5.051361 1.106706 4.632907 6.021247 5.891529 2.196855 5.702118 6.873123 6.750150 5.742873 4.914162 1.806558 0.000000 2.938872 4.483490 3.220273 2.694423 4.481269 2.493214 2.179217 5.716442 3.620823 1.093001 3.453337 6.844180 3.697060 2.193472 3.930443 3.465993 5.697373 6.057353 4.505432 3.977756 0.000000 5.726655 4.404604 3.973545 2.631842 4.842571 5.121308 2.169093 4.947657 6.455164 3.449456 1.093341 6.355071 7.348685 3.901054 2.193571 3.458241 4.240229 5.068131 6.979095 6.457593 4.341365 0.000000 10.608450 5.577032 4.897488 5.460385 3.389985 6.013483 6.830544 2.163234 6.543039 7.868567 7.320533 1.105691 7.865328 9.176090 8.731042 9.587260 2.535181 2.552196 5.920346 6.836991 7.773342 6.754733 0.000000 10.019592 5.017312 4.233639 5.238257 2.676485 4.973638 6.635745 2.177061 5.188843 7.421470 7.424827 1.102987 6.465493 8.800424 8.815437 9.446740 3.107681 2.535680 4.401132 5.540433 7.101195 7.095320 1.793038 0.000000 9.662064 5.640646 4.349449 4.760881 2.651979 5.076215 6.169911 2.174960 5.705501 7.022766 6.891394 1.102890 6.824742 8.376911 8.279437 8.958356 2.535854 3.110509 5.079751 6.262828 6.779063 6.527982 1.791922 1.791703 0.000000 6.549308 5.597158 4.901020 6.017665 5.503214 3.390715 6.390306 6.881821 2.162622 5.740226 7.732798 7.387392 1.105679 6.666410 8.425368 7.968995 7.586727 7.008439 2.536566 2.550850 4.755238 8.348793 8.441372 6.912448 7.471004 0.000000 4.759436 5.081354 4.256467 4.973324 5.264352 2.678308 5.023804 6.697826 2.177309 4.151838 6.339017 7.491625 1.103194 4.944031 6.864762 6.277135 7.178928 6.871356 3.108939 2.533419 3.171629 7.094443 8.543367 7.266989 7.533227 1.791716 0.000000 5.865782 5.658042 4.349186 5.083785 4.771809 2.655004 5.511272 6.252914 2.176328 4.853275 6.917571 6.726588 1.102927 5.881471 7.654851 7.222851 6.801140 6.643569 2.538946 3.110627 3.785698 7.548468 7.826331 6.442812 6.579488 1.791554 1.792842 0.000000 4.965801 6.145457 5.937148 4.595458 7.111180 6.667377 3.424650 7.416468 7.927196 3.932346 2.174248 8.838386 8.496149 3.416848 1.094776 2.171799 6.757829 7.488297 8.685731 7.842320 5.025216 2.529534 9.279908 9.528891 8.962280 9.485320 7.934664 8.742299 0.000000 2.923614 6.871034 6.499771 5.331471 7.902053 6.597538 3.913155 8.623968 7.684774 3.454334 3.454286 10.011166 7.811362 2.179422 2.189777 1.093297 8.173106 8.760211 8.631892 7.637938 4.365000 4.370795 10.666864 10.537711 10.044758 8.742387 7.003640 8.048207 2.516050 0.000000 0.5279008 0.2166293 0.1782980 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= 203 203 203 203 203 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 44926 LenC2= 8024 LenP2D= 24133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.26D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 201 201 201 202 202 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1813.00523619126 -1813.08373238040 -0.078496189140 -1813.39390971076 -0.310177330357 -1813.38790464130 0.006005069460 -1813.43329157581 -0.045386934507 -1813.43494945804 -0.001657882238 -1813.43511550436 -0.000166046318 -1813.43515177478 -0.000036270415 -1813.43515388504 -0.000002110259 -1813.43549624943 -0.000342364398 -1813.43549617769 0.000000071746 -1813.43549648529 -0.000000307598 -1813.43549675631 -0.000000271024 -1813.43549676827 -0.000000011959 -1813.43549677057 -0.000000002302 -1813.43549677071 -0.000000000141 -1813.43549677073 -0.000000000020 -1813.43549677069 0.000000000042 -1813.43549677 18 1.808441675385e+03 -7.404198513710e+03 2.222496217902e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.45498490e-02 -1.19195857e-01 -4.35300057e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 16 15 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017327575 0.028740164 0.031443319 -0.007640310 0.003239794 -0.086034914 0.005925420 -0.004363669 0.024951205 -0.010492194 -0.019296696 0.018567433 0.029186987 -0.012280668 0.012701617 0.002441510 0.022025302 0.020015888 -0.012288720 -0.006913051 0.006024067 0.010763546 -0.007271159 0.005985225 0.007050546 0.021486646 0.013744380 0.003394816 -0.002813955 0.000141332 0.002570289 -0.003786319 -0.003665451 0.007100807 -0.004934760 0.003161927 -0.010816028 0.005399217 -0.006307684 0.007548854 -0.013296316 -0.016210300 -0.006887719 -0.002803611 -0.008068494 -0.007726598 -0.000257495 -0.003069461 0.000898236 -0.000284355 -0.002559836 -0.001957489 -0.000981609 0.000524100 -0.002345200 0.002495176 -0.008609420 -0.000756209 -0.001005216 -0.000350683 0.000999435 -0.000286385 0.000541339 0.001878797 -0.001361854 -0.000255748 0.001139222 -0.006187074 -0.001527956 0.000925370 0.001809600 -0.003526645 -0.003089509 -0.000708214 0.001964488 0.001603517 0.005802532 -0.000613794 0.001375789 -0.003156986 -0.001311328 0.001340450 0.000560853 0.003250687 -0.001935684 -0.000689325 -0.001553798 -0.002880358 0.001119434 0.000648505 0.086034914 0.013146532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1813.47345450379 -1813.47346946927 -0.000014965479 -1813.47346927001 0.000000199258 -1813.47346954892 -0.000000278908 -1813.47346956849 -0.000000019566 -1813.47346957204 -0.000000003549 -1813.47346957206 -0.000000000022 -1813.47346957215 -0.000000000096 -1813.47346957216 -0.000000000010 -1813.47346957 9 1.807004904426e+03 -7.236269978588e+03 2.139629041382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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 V V V V V V V V V V V V V V V V V -100.704894 -88.070917 -76.521001 -18.813498 -18.807404 -18.805380 -9.985482 -9.975224 -9.966830 -9.965921 -9.927603 -9.925670 -9.924826 -9.922302 -9.900541 -9.900235 -9.183912 -7.671497 -7.009693 -6.995957 -6.995585 -6.489709 -5.697951 -5.684115 -5.683908 -4.706113 -4.705773 -4.705639 -0.992428 -0.953858 -0.941293 -0.814027 -0.764917 -0.722177 -0.695672 -0.693034 -0.678788 -0.670756 -0.600212 -0.571602 -0.567726 -0.558498 -0.526162 -0.489433 -0.475011 -0.462544 -0.439683 -0.435592 -0.431294 -0.416365 -0.403038 -0.394665 -0.385684 -0.380115 -0.370049 -0.354274 -0.353038 -0.348335 -0.340141 -0.336048 -0.335053 -0.331594 -0.308934 -0.299339 -0.293054 -0.281916 -0.270324 -0.267691 -0.264517 -0.237865 -0.226733 -0.222315 -0.218191 -0.089241 -0.054601 -0.051066 -0.027790 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5.135553 5.193551 5.873202 5.906460 5.907484 6.241855 7.282930 8.800150 22.242216 22.469290 22.475338 22.505554 22.532411 22.608662 22.608906 22.622981 22.656069 22.755883 41.423529 41.473551 41.548666 166.607555 191.472192 217.700748 137.016895 121.096297 106.133158 29.116398 29.117611 29.117549 15.957697 15.956594 15.960419 15.960376 15.956218 15.955136 15.953459 15.954816 15.956619 15.956639 21.398073 18.392925 20.479035 20.497521 20.497587 15.610296 17.448320 17.469715 17.469935 14.676518 14.676404 14.676341 2.498343 2.645679 2.659709 1.915155 2.310008 1.796872 1.578748 1.700366 2.033931 2.154292 1.885877 1.558778 1.584371 1.695969 1.891187 1.661883 1.686663 1.375212 1.433928 1.244897 1.083830 1.777575 1.648785 1.576313 1.582983 1.526048 1.367496 1.199941 1.251323 1.422951 1.600632 1.299116 1.472233 1.375109 1.933007 2.125013 2.056972 2.011966 2.395637 2.049341 2.103513 1.489312 1.743832 1.841320 1.797789 3.101955 1.543705 1.913393 2.461081 2.540177 2.618239 2.540759 2.037540 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16.521424 16.574643 25.410795 29.526244 34.855443 57.407466 57.404821 57.404725 57.405036 57.405072 57.381958 57.381954 57.394401 57.397115 57.382911 105.851757 105.846905 105.843077 431.467503 494.977877 561.912940 1.807004904426D+03 PT13569.600S 2017-11-15T20:06:46.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl S P O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.012476 -0.163561 0.797232 -0.497507 -0.448476 -0.450890 0.381066 -0.212329 -0.268316 -0.344640 -0.356442 -0.669750 -0.673806 -0.092450 -0.160584 -0.242177 0.238625 0.225839 0.231929 0.238391 0.302062 0.267144 0.209582 0.234276 0.239343 0.226684 0.248769 0.256783 0.237229 0.258450 0.00000 -18.80538 -9.98548 -9.97522 -9.96683 -9.96592 -9.92760 -9.92567 -9.92483 -9.92230 -9.90054 -9.90023 -9.18391 -7.67150 -7.00969 -6.99596 -6.99559 -6.48971 -5.69795 -5.68411 -5.68391 -4.70611 -4.70577 -4.70564 -0.99243 -0.95386 -0.94129 -0.81403 -0.76492 -0.72218 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-0.01763 0.04353 0.07583 -0.00270 0.02223 -0.01249 -0.00064 0.00383 -0.05781 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22402 0.97458 1.01044 1.08769 0.93070 1.79976 1.78621 1.80156 0.22753 0.22863 0.22792 0.88540 0.71232 0.90255 0.90458 0.65267 0.96275 0.74114 1.22721 0.97898 1.00893 1.08409 0.91820 1.80471 1.80471 1.78350 0.21094 0.21094 0.21404 0.76421 0.76410 0.49862 0.91316 0.91715 0.38185 0.74235 1.22715 0.95611 1.02461 1.03723 0.45998 1.82738 1.82760 1.83099 0.16657 0.16639 0.16283 0.51589 0.52076 0.60274 0.38883 0.35953 0.30747 1.13240 0.85933 0.94115 0.94693 0.98002 1.23276 1.19870 0.25377 0.49311 0.46861 1.13249 0.85930 0.94491 0.95748 1.10074 1.07869 1.20548 0.39257 0.33724 0.45584 1.13248 0.85931 0.94330 0.96085 1.22373 0.97371 1.18849 0.47626 0.27448 0.45184 1.17448 0.81405 0.77512 0.31710 0.73905 0.94451 0.83608 -0.05551 -0.09545 0.16116 1.17447 0.81425 0.75132 0.60616 0.89294 0.72370 0.94806 0.08337 0.06717 0.15403 1.17447 0.81425 0.75182 0.60454 0.88665 0.74772 0.92911 0.13734 0.01919 0.14427 1.17434 0.81404 0.75258 0.53648 0.91203 0.92247 0.79985 -0.00072 0.16997 0.22209 1.17437 0.81412 0.75407 0.54137 0.91430 0.92204 0.78413 0.07434 0.17033 0.22534 1.17422 0.81437 0.72776 0.67494 0.86700 0.92788 0.92369 0.12440 0.21070 0.20667 1.17422 0.81437 0.72743 0.67839 0.92618 0.87309 0.91989 0.21058 0.13187 0.19895 1.17452 0.81396 0.75264 0.63972 0.91893 0.78317 0.82657 -0.05429 -0.03599 0.22526 1.17442 0.81418 0.75872 0.51057 0.91823 0.91380 0.76997 0.00727 0.06948 0.23208 1.17438 0.81413 0.75358 0.52797 0.94372 0.88606 0.78771 0.15994 -0.00582 0.20672 0.51428 0.25559 0.51093 0.25872 0.51452 0.25688 0.51098 0.25465 0.50334 0.18897 0.51048 0.23239 0.50627 0.28166 0.50844 0.26049 0.50800 0.25391 0.50612 0.27936 0.50805 0.25771 0.50797 0.25458 0.51421 0.24908 0.51104 0.23021 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl S P O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.063142 -0.226485 0.875597 -0.506771 -0.464736 -0.484457 0.389403 -0.215455 -0.209357 -0.303136 -0.374410 -0.651643 -0.654993 -0.044494 -0.168713 -0.248395 0.230124 0.230351 0.228603 0.234370 0.307697 0.257132 0.212069 0.231061 0.238097 0.214517 0.234244 0.237456 0.236712 0.258755 0.00000 7.86487340e-01 -4.29903931e-01 -7.48860130e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9991 -1.0927 -0.0190 2.2783 -103.0283 -101.8943 -127.5509 6.1405 3.0052 0.2673 7.7962 8.9302 -16.7264 6.1405 3.0052 0.2673 8.9119 -37.7497 19.9049 33.8115 -60.0510 -9.6974 -4.0201 -7.9766 -2.3354 -3.5721 -4846.6265 -2049.8541 -795.4073 368.7499 288.5918 376.6926 -113.0722 261.5103 -126.5826 -1111.7123 -1053.4197 -509.2493 -42.1912 95.1905 109.3381 0 -1813.4734696 2.806E-9 1.158E-5 5.7962684,6.6393926,-12.435661,4.5653183,2.2342727,0.198754 C01 [X(C10H14Cl1O3P1S1)] 0.7864873 -0.4299039 -0.0074886 @ -0.000009741 0.000021275 0.000014245 0.000000687 -0.000008078 0.000033828 -0.000005705 0.000011255 -0.000044190 0.000000260 -0.000006009 0.000013570 0.000007626 -0.000021063 -0.000025307 -0.000004089 0.000011510 0.000001690 -0.000004201 0.000011324 0.000009351 -0.000006051 0.000027853 0.000020569 -0.000009489 -0.000005247 0.000012244 0.000005642 -0.000022837 0.000007972 -0.000004988 0.000004342 -0.000010749 0.000013234 -0.000004746 -0.000001072 0.000004868 -0.000011437 0.000000581 0.000007659 -0.000031597 -0.000023293 0.000009781 -0.000009936 -0.000000243 -0.000006255 0.000007996 0.000021746 0.000001304 0.000002401 -0.000003557 0.000001699 -0.000000880 -0.000005849 0.000007594 0.000010620 -0.000008673 -0.000004238 -0.000004272 0.000004126 0.000000805 0.000009358 -0.000004124 0.000000691 -0.000005720 0.000005417 0.000001310 0.000002483 -0.000004473 0.000000177 0.000004931 -0.000005948 0.000004381 0.000005277 -0.000003437 -0.000002637 0.000001368 -0.000009857 -0.000011324 0.000011224 -0.000004235 -0.000002267 0.000001207 -0.000003992 0.000002592 -0.000006609 0.000006635 0.000000674 -0.000005994 0.000007023 266.59696099999985 AuxInfo=1/0/N:12,13,8,9,15,16,11,10,14,7,1,5,6,4,3,2/E:(1,2)(3,4)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.4,16.1/rA:30ClS1P4OOOC3CCC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s5;s6;s7;s7;s8;s9;s1s10;s11;s14s15;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000205587 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H14ClO3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.59696099999985 0 1 AuxInfo=1/0/N:12,13,8,9,15,16,11,10,14,7,1,5,6,4,3,2/E:(1,2)(3,4)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.4,16.1/rA:30ClS1P4OOOC3CCC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s5;s6;s7;s7;s8;s9;s1s10;s11;s14s15;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8269.inp" -scrdir="/scratch/" chk=000205587-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 000205587 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 35 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000223 0.000064 0.114799 0.031445 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.454922e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1476.1625381594 212 476 212 73 73 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.59696099999985 AuxInfo=1/0/N:12,13,8,9,15,16,11,10,14,7,1,5,6,4,3,2/E:(1,2)(3,4)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.4,16.1/rA:30ClS1P4OOOC3CCC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s5;s6;s7;s7;s8;s9;s1s10;s11;s14s15;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.701291 0.000000 5.972378 2.061444 0.000000 5.239870 3.273572 1.751273 0.000000 7.376825 3.243270 1.718252 2.631679 0.000000 5.298172 3.253970 1.722572 2.652671 2.646870 0.000000 4.093065 3.803024 2.784169 1.420634 4.008286 3.312395 0.000000 8.515230 3.634745 2.771580 3.403429 1.497432 4.075526 4.764385 0.000000 6.086773 3.634625 2.771266 4.083203 3.453862 1.498644 4.690818 4.810980 0.000000 2.784239 4.436243 3.397527 2.457773 4.745840 3.204938 1.414312 5.777063 4.432885 0.000000 4.633573 4.399726 3.831558 2.425140 4.950064 4.658432 1.410825 5.365283 5.996474 2.468619 0.000000 9.728617 4.965764 4.034699 4.706671 2.415316 4.993725 6.114697 1.524992 5.513851 7.037216 6.777568 0.000000 5.706971 4.994061 4.041389 4.997370 4.736965 2.416259 5.348824 6.176730 1.524943 4.700453 6.714663 6.795226 0.000000 1.825638 5.451766 4.720369 3.719520 6.125021 4.521551 2.411032 7.082849 5.612906 1.405443 2.807936 8.386977 5.690996 0.000000 4.106139 5.441433 5.052500 3.714985 6.295314 5.641004 2.430444 6.770957 6.906519 2.837575 1.412396 8.186187 7.424904 2.423700 0.000000 2.794118 5.914812 5.435158 4.238350 6.812576 5.602933 2.819909 7.539099 6.759054 2.469200 2.459607 8.920377 6.997676 1.409119 1.414557 0.000000 8.366099 4.024644 3.089011 3.126763 2.119497 4.502352 4.412812 1.105543 5.484983 5.583930 4.796498 2.192138 6.777421 6.808956 6.204736 7.103857 0.000000 8.757979 3.064526 2.899081 3.801669 2.130925 4.360713 5.030862 1.107167 4.916122 6.060975 5.528369 2.197889 6.387595 7.308039 6.895925 7.698745 1.806492 0.000000 7.112411 3.976730 3.065617 4.514103 3.183461 2.120112 5.370983 4.455283 1.105505 5.295528 6.654006 4.885380 2.193563 6.556517 7.689245 7.663721 5.277905 4.599904 0.000000 6.206627 3.081790 2.911362 4.364599 3.872725 2.130490 4.841040 5.051361 1.106706 4.632907 6.021247 5.891529 2.196855 5.702117 6.873123 6.750150 5.742874 4.914163 1.806558 0.000000 2.938871 4.483490 3.220273 2.694423 4.481269 2.493215 2.179217 5.716442 3.620823 1.093001 3.453337 6.844180 3.697060 2.193471 3.930443 3.465992 5.697373 6.057354 4.505433 3.977756 0.000000 5.726655 4.404604 3.973545 2.631842 4.842571 5.121308 2.169092 4.947657 6.455164 3.449456 1.093341 6.355070 7.348684 3.901054 2.193572 3.458240 4.240229 5.068131 6.979095 6.457592 4.341365 0.000000 10.608450 5.577032 4.897488 5.460385 3.389985 6.013483 6.830545 2.163234 6.543039 7.868567 7.320533 1.105692 7.865329 9.176090 8.731042 9.587259 2.535181 2.552196 5.920346 6.836992 7.773343 6.754732 0.000000 10.019593 5.017312 4.233639 5.238258 2.676486 4.973639 6.635746 2.177061 5.188843 7.421470 7.424828 1.102988 6.465493 8.800424 8.815438 9.446740 3.107682 2.535680 4.401133 5.540433 7.101195 7.095321 1.793038 0.000000 9.662065 5.640646 4.349450 4.760882 2.651979 5.076215 6.169912 2.174960 5.705501 7.022767 6.891394 1.102890 6.824742 8.376911 8.279438 8.958356 2.535854 3.110510 5.079752 6.262828 6.779064 6.527983 1.791922 1.791704 0.000000 6.549308 5.597157 4.901020 6.017665 5.503214 3.390715 6.390305 6.881820 2.162622 5.740226 7.732798 7.387392 1.105679 6.666410 8.425368 7.968994 7.586728 7.008440 2.536566 2.550849 4.755238 8.348792 8.441372 6.912448 7.471005 0.000000 4.759436 5.081354 4.256468 4.973324 5.264353 2.678308 5.023804 6.697826 2.177309 4.151839 6.339018 7.491625 1.103194 4.944030 6.864763 6.277135 7.178929 6.871357 3.108939 2.533419 3.171629 7.094443 8.543368 7.266989 7.533228 1.791715 0.000000 5.865782 5.658041 4.349186 5.083784 4.771809 2.655003 5.511272 6.252913 2.176327 4.853275 6.917571 6.726587 1.102927 5.881471 7.654851 7.222850 6.801140 6.643568 2.538945 3.110626 3.785698 7.548468 7.826331 6.442812 6.579488 1.791554 1.792842 0.000000 4.965802 6.145457 5.937148 4.595458 7.111179 6.667377 3.424650 7.416468 7.927197 3.932346 2.174247 8.838386 8.496149 3.416849 1.094776 2.171799 6.757828 7.488297 8.685731 7.842319 5.025216 2.529534 9.279908 9.528892 8.962280 9.485320 7.934664 8.742299 0.000000 2.923614 6.871034 6.499770 5.331470 7.902052 6.597538 3.913155 8.623968 7.684774 3.454333 3.454285 10.011165 7.811362 2.179422 2.189777 1.093298 8.173105 8.760211 8.631892 7.637937 4.364999 4.370794 10.666864 10.537711 10.044758 8.742386 7.003640 8.048206 2.516050 0.000000 C10H14ClO3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.59696099999985 AuxInfo=1/0/N:12,13,8,9,15,16,11,10,14,7,1,5,6,4,3,2/E:(1,2)(3,4)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.4,16.1/rA:30ClS1P4OOOC3CCC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s5;s6;s7;s7;s8;s9;s1s10;s11;s14s15;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5279008 0.2166293 0.1782980 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= 9316 NPrTT= 44926 LenC2= 8024 LenP2D= 24133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.26D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 203 203 203 203 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1813.03519959902 -1813.04741042920 -0.012210830174 -1813.41921761194 -0.371807182742 -1813.38979043565 0.029427176292 -1813.46912635771 -0.079335922058 -1813.47264584364 -0.003519485930 -1813.47323965949 -0.000593815852 -1813.47336381104 -0.000124151549 -1813.47337621591 -0.000012404869 -1813.47337753854 -0.000001322635 -1813.47331491670 0.000062621845 -1813.47331545627 -0.000000539572 -1813.47331523509 0.000000221175 -1813.47331551540 -0.000000280306 -1813.47331552669 -0.000000011289 -1813.47331552704 -0.000000000352 -1813.47331552721 -0.000000000171 -1813.47331552721 0.000000000003 -1813.47331553 18 1.807005703840e+03 -7.236271706066e+03 2.139630148540e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 402653184 MDV= 147602520 LenX= 147602520 LenY= 147557135 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735060. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.09D-14 1.08D-09 XBig12= 3.27D+02 6.77D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.09D-14 1.08D-09 XBig12= 1.79D+02 2.47D+00. 90 vectors produced by pass 2 Test12= 1.09D-14 1.08D-09 XBig12= 1.91D+00 1.88D-01. 90 vectors produced by pass 3 Test12= 1.09D-14 1.08D-09 XBig12= 1.30D-03 3.61D-03. 63 vectors produced by pass 4 Test12= 1.09D-14 1.08D-09 XBig12= 1.86D-07 3.00D-05. 11 vectors produced by pass 5 Test12= 1.09D-14 1.08D-09 XBig12= 1.35D-11 3.82D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.08D-09 XBig12= 2.28D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 437 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.310 8.260 178.852 2.327 -9.936 125.892 336.676 22.976 317.960 3.957 -36.947 279.470 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1592.200S 2017-11-15T20:14:24.000+01:00 -100.70489 -88.07083 -76.52097 -18.81350 -18.80741 -18.80537 -9.98549 -9.97523 -9.96684 -9.96591 -9.92761 -9.92568 -9.92483 -9.92232 -9.90055 -9.90023 -9.18391 -7.67142 -7.00969 -6.99595 -6.99558 -6.48968 -5.69787 -5.68403 -5.68383 -4.70609 -4.70575 -4.70561 -0.99243 -0.95386 -0.94129 -0.81403 -0.76492 -0.72217 -0.69567 -0.69304 -0.67879 -0.67074 -0.60021 -0.57160 -0.56773 -0.55850 -0.52616 -0.48944 -0.47501 -0.46255 -0.43969 -0.43559 -0.43129 -0.41636 -0.40304 -0.39467 -0.38569 -0.38011 -0.37005 -0.35427 -0.35304 -0.34834 -0.34015 -0.33605 -0.33505 -0.33159 -0.30893 -0.29933 -0.29306 -0.28192 -0.27034 -0.26769 -0.26452 -0.23785 -0.22672 -0.22225 -0.21815 -0.08923 -0.05460 -0.05106 -0.02778 -0.02174 -0.01157 0.02040 0.06916 0.08078 0.08329 0.09543 0.09791 0.10715 0.10812 0.12037 0.12627 0.13496 0.14250 0.15171 0.15839 0.15993 0.16517 0.17521 0.18205 0.18295 0.18600 0.18831 0.19039 0.21092 0.24478 0.24906 0.25134 0.25995 0.26589 0.26948 0.27519 0.27849 0.28451 0.29253 0.29323 0.30598 0.31629 0.32558 0.32842 0.33393 0.34527 0.35603 0.36679 0.38091 0.38896 0.39373 0.39962 0.40656 0.41314 0.42871 0.43930 0.45829 0.46499 0.47750 0.48728 0.50801 0.53905 0.54708 0.57012 0.58200 0.59284 0.59800 0.60519 0.61763 0.63922 0.65379 0.66532 0.68500 0.68949 0.71840 0.74621 0.77515 0.78799 0.81154 0.82784 0.84742 0.84931 0.87617 0.88957 0.89343 0.90535 0.93343 0.95741 0.95803 0.97752 0.98550 1.01952 1.02627 1.04528 1.06494 1.06598 1.07137 1.08621 1.09529 1.10359 1.12228 1.15398 1.21073 1.22674 1.24498 1.24889 1.31616 1.43646 1.52487 1.60769 1.75866 4.56575 4.69174 4.72783 5.12668 5.13563 5.19362 5.87320 5.90640 5.90747 6.24188 7.28299 8.80016 22.24221 22.46929 22.47534 22.50555 22.53241 22.60865 22.60892 22.62297 22.65606 22.75588 41.42353 41.47355 41.54866 166.60759 191.47228 217.70075 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl S P O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.063162 -0.226790 0.876206 -0.506877 -0.464723 -0.484594 0.389352 -0.215361 -0.209420 -0.303148 -0.374305 -0.651678 -0.654922 -0.044497 -0.168741 -0.248376 0.230064 0.230345 0.228635 0.234325 0.307643 0.257142 0.212080 0.231068 0.238090 0.214512 0.234212 0.237441 0.236728 0.258753 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 16 Cl S P O O O C C C C C C C C C C -0.063162 -0.226790 0.876206 -0.506877 -0.464723 -0.484594 0.389352 0.245048 0.253539 0.004495 -0.117164 0.029561 0.031243 -0.044497 0.067987 0.010378 0.00000 -8.59106338e-01 -2.28563346e-01 -1.07562045e-01 2.14309775e+02 8.26010100e+00 1.78852007e+02 2.32677530e+00 -9.93629311e+00 1.25891849e+02 -28.0223 -13.9343 -5.4179 -2.5431 0.0010 0.0010 0.0014 13.0236 20.8452 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.5941 -10.8130 18.3400 24.0919 30.6197 44.5232 68.7170 96.6431 121.3454 157.3492 185.5177 198.6854 212.0650 234.6302 241.2123 256.1105 263.2390 280.8332 319.3932 356.1338 383.7535 417.7614 433.8180 444.4956 480.7031 534.5712 577.2227 642.9951 674.9965 694.6722 703.0878 708.4831 783.8220 807.4952 808.8806 859.3867 869.7683 882.6569 886.5363 900.6490 972.7016 983.3077 1012.0897 1020.7291 1064.5303 1082.4673 1103.9365 1105.8757 1131.6162 1134.5747 1162.6299 1181.3234 1250.0458 1251.4252 1276.8457 1349.2763 1352.8904 1375.6441 1394.1945 1395.4844 1416.0897 1454.1309 1457.2214 1458.6191 1476.0500 1477.0718 1485.7571 1486.7951 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