Gaussian 09 GINC-KIMIK2031 CBGUSER 000170573 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 183.03496099999995 0 1 AuxInfo=1/0/N:10,11,12,7,8,9,6,4,5,2,3,1/E:(1,2)(4,5)(10,11)/CRV:6.3,7.1,8.1,12.4/rA:25P4OOO1OO1CCC3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;;;s2;s3;s1s5s6;s7;s8;s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32560.inp" -scrdir="/scratch/" chk=000170573.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000170573 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 31 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 3 5 5 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 2 3 4 9 7 8 9 12 9 10 13 14 11 15 16 17 18 19 20 21 22 23 24 25 1.6235 1.6234 1.5054 1.7834 1.417 1.4169 1.3619 1.4307 1.2229 1.5138 1.094 1.0945 1.5139 1.0936 1.0941 1.0935 1.095 1.095 1.0935 1.0951 1.0951 1.0941 1.0943 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 9 2 2 2 10 10 13 3 3 3 11 11 15 1 1 5 7 7 7 17 17 18 8 8 8 20 20 21 5 5 5 23 23 24 1 1 1 1 1 1 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 9 4 9 9 7 8 12 10 13 14 13 14 14 11 15 16 15 16 16 5 6 6 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 102.3699 112.7196 108.1757 111.8855 107.6177 113.376 118.5743 119.9998 115.4913 109.0122 109.7985 109.1904 110.1509 109.995 108.6791 109.006 109.9891 109.3559 109.8439 109.9598 108.6751 117.0341 116.6843 126.2805 110.9445 110.6376 110.5752 108.845 108.835 106.8904 110.9421 110.6217 110.5908 108.832 108.841 106.9004 110.2503 110.2642 108.1309 110.707 108.7112 108.7095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 9 2 4 9 2 2 3 3 4 4 1 1 1 1 1 1 12 12 9 9 9 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 2 2 3 3 3 9 9 9 9 9 9 7 7 7 8 8 8 9 9 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 8 8 8 5 6 5 6 5 6 10 13 14 11 15 16 1 6 23 24 25 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 66.5385 -53.829 -180.0 53.8732 174.8179 -59.9995 5.4223 -174.212 115.3495 -64.2848 -120.3641 60.0016 179.9939 -59.2554 59.8036 -179.9978 -59.5109 59.759 -179.5934 0.0013 61.3029 -61.2418 -179.9724 -179.7365 -58.8238 59.4052 59.7291 -179.3582 -61.1292 -60.0434 60.8693 179.0982 -179.7661 -58.882 59.3592 59.6578 -179.4581 -61.2169 -59.8957 60.9884 179.2296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 150 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= 5253 NPrTT= 25941 LenC2= 4934 LenP2D= 15925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.97D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00383 0.00572 0.00596 0.00757 0.01302 0.01478 0.01549 0.02179 0.03548 0.05617 0.05676 0.05713 0.05721 0.05773 0.05797 0.05825 0.05845 0.09297 0.10313 0.10374 0.10844 0.10989 0.11297 0.12043 0.13396 0.13609 0.14188 0.15828 0.15956 0.16005 0.16011 0.16018 0.16038 0.16062 0.16249 0.16450 0.17330 0.19782 0.21711 0.21976 0.23089 0.24237 0.25303 0.25491 0.27493 0.30990 0.31161 0.34231 0.34237 0.34252 0.34272 0.34312 0.34328 0.34353 0.34359 0.34415 0.34419 0.34468 0.34671 0.34717 0.36584 0.40584 0.43380 0.43990 0.46571 0.52265 0.69454 0.92743 RFO step: Lambda=-5.38441030D-07. 1 2 3 0.00271169 0.00000593 0.00000000 0.00000388 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.29847 3.26437 2.99961 3.64461 2.82902 2.83431 2.59365 2.82249 2.35203 2.88308 2.09115 2.08990 2.88262 2.09084 2.08704 2.08997 2.08434 2.08515 2.09042 2.08448 2.08467 2.08295 2.08282 2.07388 1.85561 2.02847 1.69420 1.95650 1.81296 2.08324 2.06372 2.12208 2.02840 1.85628 1.89398 1.90023 1.95130 1.95920 1.90086 1.84828 1.90273 1.88815 1.95650 1.95894 1.90660 1.90562 2.17165 2.20589 1.91609 1.93135 1.93404 1.89473 1.89246 1.89423 1.91568 1.92906 1.93590 1.89298 1.89723 1.89209 1.91478 1.91428 1.82123 1.91922 1.94636 1.94561 1.72968 -0.46130 -2.69047 0.67262 2.90681 -1.10405 1.54996 -1.59970 -2.83429 0.29924 -0.64035 2.49317 2.83066 -1.35062 0.71598 -2.88431 -0.77607 1.29549 3.12834 -0.00498 1.07048 -1.03932 -3.12545 3.11625 -1.07585 1.02629 1.05176 -3.14034 -1.03820 -1.09047 1.00061 3.10275 -3.11881 -1.03160 1.06756 1.09138 -3.10460 -1.00544 -1.06211 1.02510 3.12426 -0.00006 0.00003 -0.00031 0.00011 -0.00016 0.00016 -0.00005 0.00008 -0.00014 0.00000 0.00001 0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00013 -0.00002 0.00007 0.00004 0.00007 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00014 0.00011 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00003 -0.00004 0.00000 -0.00002 0.00000 0.00010 -0.00003 0.00000 -0.00004 -0.00001 0.00003 0.00005 0.00003 0.00004 0.00004 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00030 -0.00031 -0.00014 0.00059 -0.00018 0.00006 0.00021 0.00016 -0.00021 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 -0.00003 0.00001 0.00004 -0.00005 0.00004 0.00004 -0.00001 -0.00003 0.00002 -0.00050 0.00029 -0.00015 -0.00026 0.00086 -0.00021 0.00009 -0.00044 -0.00027 0.00007 0.00004 -0.00005 -0.00004 -0.00006 0.00004 0.00004 -0.00012 0.00014 -0.00001 -0.00007 0.00002 -0.00024 0.00007 0.00017 -0.00007 0.00010 0.00005 0.00004 -0.00003 -0.00009 -0.00002 0.00011 0.00011 -0.00003 -0.00002 -0.00014 -0.00004 0.00004 -0.00004 0.00014 -0.00008 -0.00002 -0.00067 -0.00012 0.00008 0.00263 0.00245 0.00265 -0.00117 -0.00081 -0.00156 -0.00120 -0.00130 -0.00094 0.00046 0.00048 0.00052 -0.00045 -0.00051 -0.00046 0.00026 -0.00010 -0.00021 -0.00037 -0.00034 -0.00019 -0.00012 -0.00014 -0.00026 -0.00019 -0.00021 -0.00024 -0.00017 -0.00019 0.00011 0.00012 0.00009 0.00024 0.00025 0.00021 0.00027 0.00028 0.00025 -0.00009 0.00021 -0.00022 0.00023 -0.00021 0.00030 -0.00015 0.00014 0.00000 0.00001 0.00004 0.00007 -0.00008 -0.00003 -0.00006 0.00000 0.00001 -0.00004 0.00007 -0.00004 -0.00005 -0.00002 0.00000 -0.00002 0.00013 0.00001 -0.00069 0.00009 0.00031 0.00011 0.00039 0.00031 0.00013 0.00012 0.00002 0.00039 -0.00010 -0.00018 -0.00022 -0.00009 0.00005 -0.00010 0.00009 0.00002 0.00002 -0.00051 0.00054 -0.00003 0.00016 -0.00008 -0.00008 -0.00001 -0.00002 0.00003 0.00001 -0.00012 -0.00002 0.00003 0.00000 0.00009 -0.00008 -0.00015 -0.00012 0.00016 0.00011 0.00006 -0.00185 -0.00208 -0.00173 0.00165 0.00181 0.00224 -0.00083 -0.00084 -0.00084 -0.00085 -0.00037 -0.00038 0.00238 0.00234 0.00230 -0.00041 -0.00033 -0.00033 0.00019 0.00020 -0.00036 -0.00041 -0.00034 0.00029 0.00032 0.00025 0.00025 0.00028 0.00021 0.00074 0.00078 0.00071 0.00014 0.00012 0.00014 0.00009 0.00007 0.00009 -0.00001 -0.00004 -0.00002 -0.00039 -0.00011 -0.00036 0.00082 -0.00040 0.00037 0.00006 0.00030 -0.00021 0.00001 0.00002 0.00005 -0.00011 -0.00005 -0.00006 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00003 -0.00003 0.00001 -0.00038 0.00029 -0.00083 -0.00017 0.00117 -0.00009 0.00048 -0.00012 -0.00014 0.00020 0.00006 0.00034 -0.00015 -0.00024 -0.00018 -0.00005 -0.00007 0.00005 0.00008 -0.00005 0.00005 -0.00075 0.00061 0.00014 0.00009 0.00001 -0.00003 0.00003 -0.00004 -0.00006 -0.00001 -0.00001 0.00009 0.00000 -0.00002 -0.00005 -0.00012 -0.00012 -0.00016 0.00029 0.00003 0.00004 -0.00252 -0.00220 -0.00165 0.00428 0.00426 0.00489 -0.00199 -0.00165 -0.00239 -0.00204 -0.00167 -0.00132 0.00284 0.00282 0.00283 -0.00086 -0.00084 -0.00079 0.00046 0.00010 -0.00057 -0.00078 -0.00069 0.00010 0.00021 0.00011 -0.00001 0.00009 0.00000 0.00051 0.00061 0.00052 0.00026 0.00024 0.00023 0.00033 0.00032 0.00031 0.00025 0.00024 0.00023 3.29809 3.26427 2.99924 3.64543 2.82862 2.83468 2.59372 2.82279 2.35182 2.88309 2.09117 2.08995 2.88251 2.09079 2.08698 2.08995 2.08435 2.08515 2.09044 2.08448 2.08466 2.08292 2.08279 2.07388 1.85524 2.02876 1.69336 1.95633 1.81412 2.08315 2.06420 2.12195 2.02826 1.85648 1.89404 1.90057 1.95116 1.95896 1.90068 1.84824 1.90266 1.88820 1.95658 1.95889 1.90665 1.90486 2.17226 2.20604 1.91618 1.93137 1.93401 1.89476 1.89242 1.89416 1.91567 1.92904 1.93599 1.89298 1.89721 1.89205 1.91465 1.91416 1.82107 1.91952 1.94639 1.94566 1.72716 -0.46350 -2.69212 0.67690 2.91107 -1.09916 1.54797 -1.60134 -2.83668 0.29719 -0.64202 2.49185 2.83351 -1.34780 0.71881 -2.88517 -0.77690 1.29470 3.12880 -0.00488 1.06991 -1.04010 -3.12613 3.11635 -1.07564 1.02640 1.05175 -3.14024 -1.03820 -1.08997 1.00122 3.10327 -3.11855 -1.03136 1.06779 1.09171 -3.10428 -1.00513 -1.06185 1.02534 3.12449 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000310 0.000052 0.009532 0.002710 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.749116e-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 1 1 1 1 2 3 5 5 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 2 3 4 9 7 8 9 12 9 10 13 14 11 15 16 17 18 19 20 21 22 23 24 25 1.7455 1.7274 1.5873 1.9286 1.4971 1.4999 1.3725 1.4936 1.2446 1.5257 1.1066 1.1059 1.5254 1.1064 1.1044 1.106 1.103 1.1034 1.1062 1.1031 1.1032 1.1022 1.1022 1.0974 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 9 2 2 2 10 10 13 3 3 3 11 11 15 1 1 5 7 7 7 17 17 18 8 8 8 20 20 21 5 5 5 23 23 24 1 1 1 1 1 1 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 9 4 9 9 7 8 12 10 13 14 13 14 14 11 15 16 15 16 16 5 6 6 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 106.3188 116.2227 97.0703 112.0991 103.8748 119.3607 118.2424 121.586 116.2185 106.3571 108.5168 108.8754 111.8015 112.2539 108.9115 105.8988 109.0185 108.1833 112.0994 112.239 109.2403 109.1837 124.4261 126.3884 109.7838 110.6584 110.8125 108.5601 108.4298 108.5312 109.7604 110.5267 110.9189 108.4595 108.7035 108.4091 109.7087 109.6801 104.3488 109.9634 111.5183 111.4753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 3 4 9 2 4 9 2 2 3 3 4 4 1 1 1 1 1 1 12 12 9 9 9 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 2 2 3 3 3 9 9 9 9 9 9 7 7 7 8 8 8 9 9 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 7 7 7 8 8 8 5 6 5 6 5 6 10 13 14 11 15 16 1 6 23 24 25 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 99.1034 -26.4303 -154.1527 38.5384 166.5481 -63.2576 88.8063 -91.6558 -162.3928 17.1451 -36.6895 142.8484 162.1849 -77.3847 41.0225 -165.2588 -44.4654 74.2261 179.241 -0.2855 61.3341 -59.5488 -179.075 178.5478 -61.6417 58.8019 60.2616 -179.928 -59.4843 -62.4796 57.3309 177.7745 -178.6946 -59.1064 61.1666 62.5314 -177.8805 -57.6075 -60.8542 58.734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 183.03496099999995 AuxInfo=1/0/N:10,11,12,7,8,9,6,4,5,2,3,1/E:(1,2)(4,5)(10,11)/CRV:6.3,7.1,8.1,12.4/rA:25P4OOO1OO1CCC3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;;;s2;s3;s1s5s6;s7;s8;s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.623499 0.000000 1.623419 2.529912 0.000000 1.505424 2.605752 2.593022 0.000000 2.691315 2.930258 3.721126 3.751555 0.000000 2.575797 3.871268 3.177302 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0.00393 -0.00109 0.00241 0.00304 0.00381 0.01083 -0.00618 -0.02515 -0.02781 -0.00054 -0.00206 -0.00020 0.02583 0.07144 0.01416 0.12578 0.00044 0.01299 -0.00186 -0.04917 0.00861 0.06122 -0.01201 -0.10688 -0.06095 -0.01523 -0.00933 -0.00727 -0.00097 0.01046 -0.01233 0.01417 -0.03461 0.00238 0.02259 -0.06979 0.19435 -0.13441 -0.19270 -0.30609 0.11925 -0.20968 -0.00111 -0.05192 -0.31394 -0.36567 1.89013 -0.48851 -0.11626 0.28974 -0.05449 -0.10183 -0.26309 0.23043 0.22324 0.13260 0.08541 -0.00877 -0.75669 0.37542 -0.40048 -0.52384 -0.19333 -0.08070 0.08107 -0.54858 -0.26395 0.77355 0.80808 0.62742 -0.56482 1.00982 -0.20182 -0.24909 -0.61134 -0.34382 0.53811 0.09747 0.03391 -0.39729 -0.30327 -0.18682 -0.03613 0.17416 0.17447 -0.22851 0.52913 -0.19175 -0.32824 -0.41087 -0.84215 -1.02990 -0.58213 0.08510 0.00934 0.05419 0.20929 -0.18934 -0.26124 -0.61800 0.03915 -0.05545 -0.39755 1.92448 0.42671 0.97985 0.45478 0.10605 -0.28243 -0.81269 -0.32566 0.80003 -0.03458 -0.05101 -0.08270 0.03246 0.28619 0.30631 -0.27860 -0.00892 -0.01286 0.03868 -0.06562 0.04355 -0.05261 -0.08457 0.03764 -0.00157 -0.00611 0.05368 0.01255 0.01297 -0.00702 0.02659 -0.01314 1 P 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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1.22738 0.95289 1.02697 1.04182 0.15089 1.83256 1.82959 1.83473 0.16369 0.16573 0.16352 0.61501 0.55921 0.62392 0.30131 0.27381 0.12347 1.13218 0.85958 0.91715 0.95257 1.02628 1.24096 1.22900 0.23948 0.45939 0.46740 1.13222 0.85953 0.92226 0.95361 1.27132 1.12455 1.09096 0.48456 0.33476 0.30989 1.13258 0.85912 0.95895 0.99856 1.19978 1.16101 1.01683 0.46986 0.45841 0.32791 1.13235 0.85929 0.95490 0.85696 1.10590 1.20515 1.13044 0.25449 0.38164 0.29378 1.13255 0.85910 0.98253 0.84600 1.19998 1.05419 1.12263 0.30327 0.30584 0.34669 1.17432 0.81426 0.74754 0.58003 0.69349 0.96434 0.96412 0.01141 0.13111 0.13216 1.17432 0.81425 0.74809 0.58483 0.97061 0.91930 0.73413 0.16055 0.08965 0.04719 1.17444 0.81393 0.79700 0.43524 0.94037 0.79813 0.80194 0.12342 0.12367 0.11483 1.17419 0.81433 0.72795 0.66749 0.92231 0.91233 0.89964 0.19463 0.19013 0.16758 1.17419 0.81434 0.72774 0.66911 0.92810 0.87259 0.93463 0.21469 0.12450 0.20566 1.17427 0.81434 0.75204 0.66477 0.71705 0.99294 0.96098 0.06108 0.19898 0.19452 0.52207 0.26428 0.51781 0.23755 0.52127 0.25422 0.52335 0.26651 0.51175 0.27486 0.51175 0.25237 0.51296 0.26605 0.51180 0.27829 0.51112 0.24932 0.51154 0.25663 0.51319 0.24267 0.51211 0.23357 0.51389 0.23632 0.0132 -0.0052 6.1251 6.1251 -64.6697 -76.5670 -89.0178 -3.5837 -5.0919 -2.8449 12.0818 0.1845 -12.2663 -3.5837 -5.0919 -2.8449 -29.5914 -5.1803 35.3961 -0.7492 28.6048 23.9732 -13.5242 -3.4309 8.5789 -3.6287 -1533.1322 -1102.0068 -614.6949 -45.5997 -77.3576 -4.6318 -2.8354 -8.0317 19.5169 -443.0788 -354.1906 -278.7787 5.4813 -3.0729 -12.0782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.03496099999995 AuxInfo=1/0/N:10,11,12,7,8,9,6,4,5,2,3,1/E:(1,2)(4,5)(10,11)/CRV:6.3,7.1,8.1,12.4/rA:25P4OOO1OO1CCC3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;;;s2;s3;s1s5s6;s7;s8;s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.745477 0.000000 1.727432 2.779414 0.000000 1.587323 2.831035 2.750772 0.000000 2.709813 3.364333 4.054963 3.269654 0.000000 2.825419 3.501934 3.139649 4.106574 2.336616 0.000000 2.785837 1.497054 3.717376 3.218591 4.531373 4.985073 0.000000 2.819161 3.179805 1.499851 4.138075 4.771446 3.227518 4.202832 0.000000 1.928647 2.755921 2.881240 3.039951 1.372501 1.244641 4.145966 3.440773 0.000000 4.046102 2.419766 5.013691 4.596276 5.201749 5.719299 1.525661 5.209344 4.976250 0.000000 4.057061 4.500976 2.414526 5.096825 6.183646 4.577411 5.258326 1.525417 4.855115 6.317442 0.000000 4.135540 4.665140 5.291242 4.724630 1.493597 2.791299 5.876491 5.804687 2.434321 6.340350 7.214041 0.000000 3.148558 2.125546 3.578236 3.562843 5.336109 5.454628 1.106592 3.957374 4.740646 2.192309 4.738034 6.719245 0.000000 2.866744 2.129667 4.046654 2.729704 4.454839 5.337892 1.105928 4.851413 4.315450 2.197430 5.877555 5.851814 1.800253 0.000000 2.951068 2.659835 2.134311 4.341276 4.905385 3.575894 3.558763 1.106425 3.668849 4.359318 2.195676 5.967848 3.295284 4.392286 0.000000 3.159971 3.610331 2.122050 4.587482 4.483552 2.526789 4.864590 1.104413 3.113781 5.745471 2.195868 5.279858 4.809551 5.501669 1.802566 0.000000 4.907408 3.394872 5.821779 5.222099 6.167432 6.788574 2.166341 6.066607 5.999516 1.105967 7.037292 7.331353 2.533479 2.554070 5.205664 6.701556 0.000000 4.212072 2.679359 5.444742 4.720553 4.758712 5.596808 2.175217 5.715183 4.795849 1.102983 6.971696 5.754292 3.106567 2.533407 4.937722 6.087620 1.793404 0.000000 4.391814 2.657957 5.092079 5.236792 5.565055 5.678224 2.177485 4.962320 5.154333 1.103411 6.031693 6.603783 2.542848 3.111386 3.977992 5.447880 1.792284 1.791004 0.000000 4.935699 5.142438 3.391838 6.101095 6.885145 5.067293 5.911585 2.166002 5.526440 6.786513 1.106201 7.800912 5.374677 6.654861 2.551953 2.542148 7.508302 7.458508 6.331617 0.000000 4.364504 5.163330 2.648457 5.241801 6.340782 4.698125 5.995370 2.173393 5.033030 7.164619 1.103057 7.306946 5.531984 6.479771 3.107453 2.538847 7.903675 7.753598 6.969082 1.792521 0.000000 4.229464 4.562899 2.671805 5.045488 6.652946 5.336761 5.011968 2.178420 5.399860 6.123751 1.103158 7.822438 4.301324 5.588060 2.536869 3.110655 6.698561 6.900649 5.903132 1.795349 1.789483 0.000000 4.511651 4.702140 5.575382 5.362650 2.134523 2.794050 5.961773 5.821892 2.734275 6.212937 7.275602 1.102250 6.813357 6.111126 5.854334 5.212807 7.244655 5.593395 6.319804 7.726957 7.475745 7.938340 0.000000 4.495249 5.311099 5.387477 5.063624 2.134107 2.773306 6.601613 5.894345 2.721106 7.208786 7.191087 1.102180 7.345823 6.581390 6.242169 5.256750 8.217072 6.713493 7.433590 7.773130 7.127478 7.884560 1.805359 0.000000 4.754522 5.224635 6.089413 5.060013 2.060985 3.846318 6.257656 6.731856 3.300075 6.641860 8.147951 1.097448 7.184129 6.078620 6.847549 6.291098 7.551699 5.932320 7.031885 8.785092 8.245365 8.682887 1.818447 1.817925 0.000000 0.7460017 0.6153668 0.4299840 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 5253 NPrTT= 25941 LenC2= 4859 LenP2D= 15470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.18D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -952.403629247165 -952.503112330100 -0.099483082935 -952.612497740923 -0.109385410823 -951.447249289591 1.165248451332 -952.813297899130 -1.366048609540 -952.735081987613 0.078215911518 -952.880468769349 -0.145386781736 -952.910045095143 -0.029576325794 -952.911463837725 -0.001418742582 -952.911606914660 -0.000143076935 -952.911615832041 -0.000008917381 -952.911616995035 -0.000001162994 -952.911614575355 0.000002419680 -952.911617388103 -0.000002812748 -952.911617397563 -0.000000009461 -952.911617435011 -0.000000037447 -952.911617436846 -0.000000001835 -952.911617437058 -0.000000000212 -952.911617437072 -0.000000000015 -952.911617437061 0.000000000011 -952.911617437 20 9.505931276260e+02 -4.098701222537e+03 1.268589076573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.21059075e-03 -2.04627551e-03 2.40979142e+00 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 15 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005675633 0.014422830 0.003353715 -0.010023351 0.028475984 0.049653381 0.015983028 -0.043646995 -0.019506586 0.003184156 0.018335453 -0.083682453 0.025138607 0.009236394 0.001307896 -0.033875648 -0.022732594 -0.015036869 0.032692225 0.011122158 -0.004621702 0.004621299 -0.018031218 0.026427397 -0.007071294 0.007518793 0.023679834 -0.004544830 0.002309401 0.005764440 0.000793052 -0.003370894 -0.006148542 -0.025949792 0.003845570 0.011438213 0.005428732 -0.008743052 -0.001883100 0.001926735 0.001213953 -0.008506645 0.003477278 0.006676230 0.007100583 -0.009084369 -0.000662145 0.007264155 0.006692128 0.000469694 -0.001892950 -0.001845128 0.005522836 -0.001523536 0.000676256 -0.002954761 0.005880391 0.000320710 -0.002116422 0.006793905 -0.004011526 -0.003571092 -0.002197295 0.005919016 0.000779950 -0.001094901 -0.004002147 -0.006349676 -0.000674071 -0.005335219 -0.001618643 -0.004448502 0.004565714 0.003868246 0.002553242 0.083682453 0.016657923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -952.954486833780 -952.955553326689 -0.001066492909 -952.955533086497 0.000020240192 -952.955560198474 -0.000027111977 -952.955726520121 -0.000166321646 -952.955725592419 0.000000927701 -952.955726799043 -0.000001206624 -952.955726845735 -0.000000046691 -952.955726889488 -0.000000043753 -952.955726896908 -0.000000007420 -952.955726897283 -0.000000000376 -952.955726897261 0.000000000022 -952.955726897270 -0.000000000009 -952.955726897 13 9.491188779742e+02 -4.016165311928e+03 1.228766144631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 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 -76.495779 -18.842999 -18.801865 -18.792864 -18.788043 -18.747261 -10.058017 -9.973013 -9.959398 -9.953160 -9.896397 -9.890938 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74231 1.22722 0.95508 1.02564 1.04826 0.30229 1.82969 1.82793 1.83106 0.16524 0.16581 0.16431 0.56342 0.53599 0.58305 0.34715 0.26460 0.12277 1.13248 0.85934 0.93919 0.96524 1.05651 1.20266 1.12498 0.33615 0.45389 0.46608 1.13247 0.85933 0.93971 0.96707 1.28287 1.01279 1.09192 0.50804 0.33000 0.38025 1.13275 0.85900 0.96998 1.01273 1.19016 1.14911 0.96315 0.49600 0.46985 0.34979 1.13245 0.85922 0.95988 0.87479 1.06419 1.12472 1.21652 0.25406 0.29761 0.42534 1.13258 0.85909 0.98232 0.85456 1.19231 1.12735 1.04312 0.37865 0.31832 0.29934 1.17446 0.81427 0.75023 0.60357 0.74986 0.88708 0.92745 0.06746 0.12098 0.12002 1.17446 0.81423 0.75073 0.61330 0.96060 0.86485 0.74083 0.16287 0.07145 0.07568 1.17466 0.81398 0.80121 0.43700 0.85596 0.78830 0.79897 0.13666 0.09107 0.13121 1.17423 0.81437 0.72776 0.67402 0.92212 0.90229 0.89203 0.20700 0.17996 0.15847 1.17423 0.81436 0.72724 0.67690 0.92202 0.87255 0.92205 0.21450 0.13256 0.20004 1.17438 0.81432 0.75432 0.68223 0.72849 0.97701 0.91984 0.09065 0.20437 0.16147 0.51553 0.26968 0.51146 0.24482 0.51368 0.26510 0.51258 0.24016 0.50653 0.28280 0.50852 0.25936 0.50879 0.26278 0.50667 0.28692 0.50810 0.25571 0.50869 0.26268 0.50879 0.24084 0.50865 0.23939 0.51132 0.23944 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 P O O O O O C C C C C C H H H H H H H H H H H H H 1.298164 -0.536524 -0.504458 -0.592531 -0.208778 -0.187656 -0.215393 -0.228998 -0.029032 -0.652251 -0.656439 -0.507091 0.214790 0.243714 0.221213 0.247258 0.210669 0.232121 0.228421 0.206416 0.236186 0.228629 0.250362 0.251958 0.249248 0.00000 -6.21454108e-02 4.52445312e-01 1.52436830e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1580 1.1500 3.8746 4.0447 -60.3834 -72.7375 -89.6971 -5.1312 -0.2689 1.5630 13.8893 1.5352 -15.4245 -5.1312 -0.2689 1.5630 -52.4804 11.1942 -11.0008 -1.9554 39.8828 -3.9000 -8.2895 3.8716 0.7995 -13.6601 -1457.2925 -1487.9112 -522.6528 14.1815 -9.3123 52.0517 -29.3346 25.5969 -2.1388 -481.6027 -360.8851 -339.8780 23.6644 9.1993 13.1986 0 -952.9557269 5.453E-9 8.919E-5 10.3263528,1.1413555,-11.4677084,-3.8148932,-0.1998911,1.1620308 C01 [X(C6H13O5P1)] -0.0621454 0.4524453 1.5243683 @ 0.000074088 0.000080449 -0.000388810 0.000006696 0.000141852 -0.000114862 0.000053840 0.000063596 -0.000154504 -0.000003027 -0.000090237 0.000298562 0.000137325 -0.000046807 -0.000058729 0.000027920 0.000125491 -0.000056484 -0.000179146 -0.000138026 0.000128229 0.000035290 -0.000092838 0.000194484 -0.000138899 -0.000123256 0.000217265 0.000043612 -0.000000538 -0.000024273 -0.000010794 0.000030792 -0.000020537 -0.000110566 0.000001039 0.000087456 0.000009806 0.000009856 -0.000039856 0.000029893 0.000028229 -0.000016066 -0.000019380 -0.000010018 -0.000023347 0.000015176 0.000002259 -0.000016937 -0.000010303 0.000007773 0.000002929 -0.000010749 -0.000000999 -0.000001332 0.000001169 0.000008006 -0.000007393 0.000008115 -0.000001886 0.000011335 0.000005807 0.000005743 0.000004044 -0.000002855 -0.000004409 0.000004429 0.000019570 0.000007333 -0.000009483 0.000012718 0.000000796 -0.000017236 0.000004693 -0.000004202 0.000001118 183.03496099999995 AuxInfo=1/0/N:10,11,12,7,8,9,6,4,5,2,3,1/E:(1,2)(4,5)(10,11)/CRV:6.3,7.1,8.1,12.4/rA:25P4OOO1OO1CCC3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;;;s2;s3;s1s5s6;s7;s8;s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000170573 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H13O5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.03496099999995 0 1 AuxInfo=1/0/N:10,11,12,7,8,9,6,4,5,2,3,1/E:(1,2)(4,5)(10,11)/CRV:6.3,7.1,8.1,12.4/rA:25P4OOO1OO1CCC3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;;;s2;s3;s1s5s6;s7;s8;s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1010.inp" -scrdir="/scratch/" chk=000170573-Freq.chk nprocshared=4 mem=7GB #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 000170573 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 31 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000398 0.000117 0.123419 0.034604 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.983049e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 885.3246035911 154 352 154 52 52 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 0 183.03496099999995 AuxInfo=1/0/N:10,11,12,7,8,9,6,4,5,2,3,1/E:(1,2)(4,5)(10,11)/CRV:6.3,7.1,8.1,12.4/rA:25P4OOO1OO1CCC3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;;;s2;s3;s1s5s6;s7;s8;s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.745477 0.000000 1.727432 2.779413 0.000000 1.587322 2.831034 2.750771 0.000000 2.709812 3.364333 4.054963 3.269653 0.000000 2.825419 3.501933 3.139649 4.106574 2.336616 0.000000 2.785838 1.497054 3.717376 3.218591 4.531373 4.985073 0.000000 2.819161 3.179804 1.499851 4.138075 4.771446 3.227518 4.202832 0.000000 1.928647 2.755920 2.881240 3.039951 1.372501 1.244641 4.145966 3.440773 0.000000 4.046102 2.419766 5.013691 4.596275 5.201749 5.719298 1.525661 5.209344 4.976250 0.000000 4.057061 4.500976 2.414526 5.096824 6.183646 4.577411 5.258326 1.525417 4.855116 6.317442 0.000000 4.135539 4.665139 5.291242 4.724630 1.493597 2.791299 5.876491 5.804687 2.434321 6.340350 7.214041 0.000000 3.148559 2.125546 3.578236 3.562842 5.336109 5.454628 1.106592 3.957374 4.740646 2.192309 4.738034 6.719245 0.000000 2.866744 2.129667 4.046654 2.729703 4.454839 5.337892 1.105929 4.851413 4.315451 2.197431 5.877556 5.851814 1.800254 0.000000 2.951068 2.659834 2.134311 4.341275 4.905385 3.575894 3.558762 1.106425 3.668849 4.359317 2.195676 5.967848 3.295284 4.392286 0.000000 3.159971 3.610330 2.122051 4.587482 4.483552 2.526789 4.864590 1.104413 3.113781 5.745471 2.195868 5.279858 4.809551 5.501669 1.802567 0.000000 4.907408 3.394873 5.821778 5.222098 6.167432 6.788573 2.166340 6.066607 5.999516 1.105967 7.037292 7.331353 2.533479 2.554070 5.205663 6.701556 0.000000 4.212072 2.679360 5.444741 4.720552 4.758712 5.596807 2.175216 5.715183 4.795849 1.102982 6.971695 5.754292 3.106567 2.533407 4.937721 6.087620 1.793403 0.000000 4.391814 2.657958 5.092079 5.236791 5.565055 5.678224 2.177485 4.962320 5.154333 1.103411 6.031694 6.603783 2.542848 3.111386 3.977992 5.447880 1.792284 1.791003 0.000000 4.935700 5.142438 3.391839 6.101095 6.885145 5.067294 5.911586 2.166003 5.526441 6.786513 1.106202 7.800913 5.374678 6.654862 2.551953 2.542149 7.508302 7.458508 6.331617 0.000000 4.364504 5.163330 2.648457 5.241801 6.340782 4.698125 5.995370 2.173393 5.033031 7.164618 1.103057 7.306946 5.531984 6.479771 3.107453 2.538847 7.903675 7.753598 6.969082 1.792522 0.000000 4.229463 4.562899 2.671806 5.045487 6.652945 5.336761 5.011968 2.178420 5.399860 6.123750 1.103158 7.822437 4.301324 5.588060 2.536869 3.110655 6.698560 6.900649 5.903132 1.795350 1.789484 0.000000 4.511650 4.702139 5.575382 5.362650 2.134523 2.794050 5.961773 5.821891 2.734275 6.212937 7.275602 1.102250 6.813357 6.111126 5.854334 5.212807 7.244654 5.593395 6.319804 7.726957 7.475745 7.938339 0.000000 4.495249 5.311099 5.387477 5.063624 2.134108 2.773306 6.601613 5.894345 2.721106 7.208786 7.191087 1.102180 7.345823 6.581390 6.242169 5.256750 8.217072 6.713493 7.433591 7.773130 7.127478 7.884560 1.805359 0.000000 4.754522 5.224635 6.089413 5.060013 2.060985 3.846318 6.257655 6.731855 3.300074 6.641860 8.147951 1.097448 7.184129 6.078620 6.847549 6.291098 7.551699 5.932321 7.031885 8.785092 8.245365 8.682887 1.818447 1.817925 0.000000 C6H13O5P 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 0 183.03496099999995 AuxInfo=1/0/N:10,11,12,7,8,9,6,4,5,2,3,1/E:(1,2)(4,5)(10,11)/CRV:6.3,7.1,8.1,12.4/rA:25P4OOO1OO1CCC3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;;;s2;s3;s1s5s6;s7;s8;s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7460018 0.6153669 0.4299840 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= 5253 NPrTT= 25941 LenC2= 4859 LenP2D= 15470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.18D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -952.441490860698 -952.509440081091 -0.067949220394 -952.530390098778 -0.020950017687 -951.339801570928 1.190588527850 -952.872303046710 -1.532501475782 -952.669825167653 0.202477879057 -952.895635455198 -0.225810287545 -952.950812433851 -0.055176978653 -952.955099804953 -0.004287371102 -952.955617025442 -0.000517220489 -952.955659612105 -0.000042586662 -952.955668121975 -0.000008509870 -952.955694105660 -0.000025983685 -952.955692651817 0.000001453843 -952.955694394458 -0.000001742641 -952.955694385062 0.000000009396 -952.955694404816 -0.000000019754 -952.955694407512 -0.000000002696 -952.955694407742 -0.000000000231 -952.955694407770 -0.000000000028 -952.955694408 20 9.491191254594e+02 -4.016165793458e+03 1.228766370000e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097399. 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= 11935 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= 6.80D-15 1.28D-09 XBig12= 1.39D+02 4.99D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.80D-15 1.28D-09 XBig12= 7.23D+01 1.83D+00. 75 vectors produced by pass 2 Test12= 6.80D-15 1.28D-09 XBig12= 2.97D-01 1.05D-01. 75 vectors produced by pass 3 Test12= 6.80D-15 1.28D-09 XBig12= 9.37D-05 1.22D-03. 42 vectors produced by pass 4 Test12= 6.80D-15 1.28D-09 XBig12= 7.40D-09 1.24D-05. 6 vectors produced by pass 5 Test12= 6.80D-15 1.28D-09 XBig12= 6.32D-13 1.60D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.28D-09 XBig12= 1.94D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 350 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.358 3.179 113.893 1.455 6.746 93.531 176.819 13.431 187.309 8.018 32.967 195.819 (Enter /mnt/data/applications/G09/g09/l716.exe) PT859.300S Wed Sep 6 08:25:01 2017 -76.49577 -18.84299 -18.80185 -18.79287 -18.78804 -18.74725 -10.05800 -9.97302 -9.95940 -9.95316 -9.89639 -9.89094 -6.46691 -4.68372 -4.68307 -4.68193 -1.04455 -0.97040 -0.95992 -0.92405 -0.87832 -0.70503 -0.69026 -0.68722 -0.60481 -0.56402 -0.55400 -0.52243 -0.47497 -0.46688 -0.44740 -0.43896 -0.42788 -0.41969 -0.40170 -0.39043 -0.37994 -0.36721 -0.35894 -0.34714 -0.34441 -0.33310 -0.33002 -0.32098 -0.30755 -0.29028 -0.28989 -0.28182 -0.25186 -0.24334 -0.24152 -0.23173 -0.09271 -0.04765 0.00606 0.02014 0.03191 0.06349 0.07894 0.08361 0.09206 0.09757 0.11317 0.12681 0.12943 0.15504 0.15693 0.16060 0.16423 0.16719 0.17231 0.18107 0.18311 0.19002 0.19321 0.20125 0.21101 0.22393 0.24913 0.25446 0.26678 0.26972 0.27643 0.27844 0.28318 0.28934 0.30708 0.32223 0.33829 0.35705 0.36771 0.38376 0.40439 0.44121 0.45906 0.48201 0.51078 0.53385 0.55444 0.61698 0.63561 0.65839 0.66756 0.68384 0.72218 0.73987 0.75063 0.77460 0.79616 0.81979 0.82845 0.83062 0.85033 0.87951 0.91467 0.92782 0.94435 0.96009 0.97248 1.01494 1.02446 1.03304 1.06327 1.06715 1.07121 1.07553 1.08643 1.09775 1.11099 1.16809 1.20404 1.25561 1.26180 1.47761 1.55474 1.61550 1.65726 1.71236 4.65922 4.69313 4.73883 6.24908 22.36912 22.47356 22.47713 22.49411 22.61191 22.62383 41.43884 41.45516 41.47342 41.49839 41.53161 166.61562 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 P O O O O O C C C C C C H H H H H H H H H H H H H 1.298120 -0.536440 -0.504450 -0.592524 -0.208812 -0.187769 -0.215496 -0.228928 -0.028842 -0.652183 -0.656481 -0.507138 0.214785 0.243717 0.221205 0.247230 0.210653 0.232108 0.228402 0.206428 0.236194 0.228639 0.250363 0.251959 0.249258 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 P O O O O O C C C C C C 1.298120 -0.536440 -0.504450 -0.592524 -0.208812 -0.187769 0.243006 0.239507 -0.028842 0.018980 0.014781 0.244442 0.00000 3.62694874e-01 3.44039344e-01 -1.51080947e+00 1.23358043e+02 3.17872395e+00 1.13893365e+02 1.45479525e+00 6.74573806e+00 9.35308576e+01 -12.8895 -0.0016 -0.0011 0.0006 2.5728 5.7201 10.6629 19.0987 37.7178 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 -10.2243 18.8003 37.7049 47.8478 73.7208 83.2025 96.5931 116.6751 138.6624 147.1896 205.7934 214.4323 234.0686 243.1497 258.1771 277.8276 295.5737 308.9991 371.6367 430.5393 493.9694 591.1880 625.7839 684.4477 746.6010 806.4016 810.3601 869.1299 873.0568 881.9655 1012.6519 1019.8626 1046.0851 1101.3904 1104.1951 1104.9712 1112.2147 1133.9847 1134.6491 1146.6348 1252.5345 1254.4253 1353.4093 1355.6832 1393.4216 1394.0693 1415.5167 1455.4453 1456.1635 1457.3349 1457.6289 1477.7330 1479.9298 1490.3808 1494.7666 1632.3034 2991.0940 2992.9838 2995.3353 3002.2818 3014.1775 3056.5824 3069.0173 3090.3906 3090.4950 3109.0706 3111.0019 3122.1828 3168.2774 2.2440 6.3499 2.4038 2.9403 2.6187 2.4808 1.1691 4.5022 5.1405 4.8927 5.8500 2.6452 1.3055 1.6000 4.8577 3.1317 4.4615 5.7391 5.2921 6.6014 11.3775 8.3659 6.7612 6.7900 6.1537 1.0919 1.0914 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