Gaussian 09 GINC-KIMIK2068 CBGUSER 000231307 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.1528999999998 0 1 AuxInfo=1/0/N:18,17,13,11,19,20,14,15,16,10,9,8,21,12,7,3,4,2,5,6,1/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:30OO1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;s8;s1;s8;s1s2s8;s9;s10;s10;s7;s11;s13s17;s14s16;s15s16;s3s4s9;s11;s13;s14;s15;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17180.inp" -scrdir="/scratch/" chk=000231307.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 000231307 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R31 1 1 2 3 3 4 5 6 7 8 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 19 20 10 12 12 21 30 21 7 7 16 9 11 12 13 21 14 15 17 22 18 23 19 24 20 25 19 20 18 26 27 28 29 1.3881 1.403 1.1958 1.3758 0.9992 1.2091 1.2209 1.2215 1.4717 1.407 1.3983 1.4956 1.4018 1.4856 1.3999 1.4099 1.4006 1.0924 1.3991 1.0958 1.3928 1.0952 1.3877 1.0898 1.4059 1.4095 1.3965 1.092 1.0916 1.0972 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 21 5 5 6 9 9 11 8 8 13 1 1 14 8 8 17 1 1 2 9 9 18 10 10 19 10 10 20 7 7 19 11 11 18 13 13 17 14 14 16 15 15 16 3 3 4 1 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 30 6 16 16 11 12 12 13 21 21 14 15 15 17 22 22 2 8 8 18 23 23 19 24 24 20 25 25 19 20 20 18 26 26 17 27 27 16 28 28 16 29 29 4 9 9 124.0164 111.9999 124.6034 117.7429 117.6536 120.3563 121.962 117.6725 119.4578 120.5339 120.0048 125.0717 112.2011 122.7095 119.7264 120.3087 119.9648 123.5755 106.0907 130.1702 120.1389 119.4641 120.3967 118.323 121.0814 120.5951 118.4585 119.8216 121.719 119.4988 119.2464 121.2547 120.1899 119.6515 120.1586 120.1305 119.7389 120.1306 119.7291 120.6014 119.6695 119.5248 120.9478 119.5274 119.6467 111.0163 129.3354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 12 12 10 10 30 30 5 5 6 6 11 11 12 12 9 9 12 12 9 9 11 11 8 8 21 21 8 8 13 13 1 1 15 15 1 1 14 14 8 8 22 22 9 9 23 23 10 10 24 24 10 10 25 25 7 7 20 20 7 7 19 19 11 11 26 26 1 1 1 1 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 10 10 12 12 21 21 16 16 16 16 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 21 21 21 21 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 18 18 18 18 14 15 2 8 4 9 19 20 19 20 13 21 13 21 17 22 17 22 1 2 1 2 18 23 18 23 3 4 3 4 19 24 19 24 20 25 20 25 18 26 18 26 17 27 17 27 16 28 16 28 16 29 16 29 14 28 14 28 15 29 15 29 13 27 13 27 11.1664 -170.334 9.7171 -174.5106 -0.2846 -179.8614 -0.18 179.9061 179.8726 -0.0413 -0.0646 -179.3863 178.8074 -0.5143 0.1489 -179.9681 -178.7705 1.1125 82.0948 -102.5157 -99.0043 76.3853 -0.0144 179.7865 179.311 -0.8881 -168.6473 11.8281 12.0346 -167.4899 178.252 -1.4693 -0.097 -179.8183 -178.444 1.2197 0.0966 179.7603 -0.1549 179.8843 179.9617 0.0009 0.0083 179.9759 -179.7907 0.1769 0.1524 -179.8158 179.8751 -0.0931 -0.1506 179.9096 -179.8076 0.2526 179.8732 -0.1584 -0.2147 179.7537 -179.8739 0.0667 0.2138 -179.8456 0.0767 -179.8908 -179.9627 0.0698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 180 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= 10440 NPrTT= 55083 LenC2= 8721 LenP2D= 28300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.26D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00292 0.00743 0.01059 0.01197 0.01629 0.01695 0.01749 0.01962 0.02007 0.02010 0.02053 0.02078 0.02086 0.02090 0.02092 0.02104 0.02106 0.02109 0.02114 0.02123 0.02145 0.02158 0.02702 0.03926 0.05473 0.06349 0.09598 0.15136 0.15843 0.15974 0.15998 0.15999 0.16001 0.16003 0.16019 0.16055 0.18836 0.21554 0.22002 0.22395 0.22745 0.23294 0.24206 0.24526 0.24835 0.24999 0.25001 0.25010 0.25119 0.25343 0.25385 0.29843 0.32034 0.33563 0.33996 0.34011 0.34066 0.34190 0.34542 0.34592 0.34635 0.34842 0.35311 0.35705 0.40901 0.41602 0.42039 0.42806 0.43779 0.44637 0.45007 0.45656 0.45831 0.46218 0.46478 0.47101 0.47617 0.48390 0.49047 0.51100 0.64592 0.94842 0.99041 1.04577 RFO step: Lambda=-5.89359598D-08. 1 2 0.00149230 0.00000085 0.00000053 0.00000011 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 R31 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.67929 2.69032 2.34907 2.64183 1.88002 2.37221 2.44195 2.44305 2.79720 2.69303 2.67030 2.83388 2.67739 2.81517 2.67369 2.66954 2.66945 2.06828 2.66555 2.06565 2.65660 2.06202 2.65690 2.06620 2.67112 2.67044 2.67143 2.06900 2.06867 2.06508 2.06480 2.11066 1.90461 2.16280 2.06071 2.05967 2.08914 2.13970 2.05434 2.08766 2.08880 2.10302 2.13103 2.02186 2.12788 2.09914 2.08084 2.10312 2.16325 1.91362 2.20027 2.10032 2.07247 2.11022 2.07244 2.10085 2.10984 2.08338 2.08125 2.11855 2.07805 2.07499 2.13014 2.09596 2.08938 2.09783 2.09322 2.09260 2.09724 2.08127 2.11862 2.08327 2.07121 2.12493 2.08704 2.12544 1.96518 2.19207 0.70342 -2.51155 0.32716 -2.92617 0.00221 -3.10736 -0.00745 3.13851 3.13273 -0.00448 0.04463 -3.00503 -3.09203 0.14149 -0.03830 3.11674 3.09860 -0.02955 1.05650 -2.19978 -2.08025 0.94666 -0.01788 -3.13955 3.03102 -0.09064 -2.91592 0.25914 0.31842 -2.78970 3.07375 -0.05644 0.00997 -3.12022 -3.07435 0.06466 -0.00600 3.13302 0.00498 -3.13363 3.13295 -0.00565 -0.01545 -3.13984 3.10578 -0.01861 -0.00566 -3.14002 3.12446 -0.00990 -0.00219 -3.14097 -3.14115 0.00325 -3.13949 -0.00498 -0.00242 3.13209 -3.13969 -0.00085 0.00641 -3.13793 0.02205 -3.13679 -3.12254 0.00180 0.00003 0.00005 -0.00009 0.00004 -0.00002 0.00002 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00003 0.00003 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00003 0.00001 -0.00004 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00005 0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00005 0.00003 0.00003 -0.00001 -0.00014 0.00034 0.00039 0.00003 -0.00019 0.00000 0.00001 0.00003 0.00004 0.00008 0.00009 0.00014 0.00014 -0.00007 -0.00005 -0.00012 -0.00010 0.00037 0.00041 0.00043 0.00047 -0.00003 0.00002 -0.00004 0.00001 -0.00007 -0.00030 -0.00007 -0.00030 -0.00011 -0.00009 0.00003 0.00005 0.00010 0.00010 -0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00008 -0.00007 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00004 0.00003 0.00005 0.00003 0.00011 0.00022 -0.00009 0.00010 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00009 0.00004 -0.00008 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00004 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00013 -0.00007 -0.00009 0.00004 0.00005 -0.00002 -0.00006 0.00007 0.00002 -0.00010 0.00010 -0.00003 0.00004 0.00001 0.00000 0.00002 -0.00002 -0.00006 -0.00010 0.00016 0.00000 -0.00003 0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00003 0.00003 0.00003 0.00004 -0.00007 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00006 0.00002 -0.00008 0.00003 0.00002 -0.00005 0.00002 -0.00003 0.00001 0.00030 0.00070 -0.00020 -0.00025 -0.00012 -0.00005 0.00007 0.00003 0.00013 0.00009 0.00003 -0.00014 0.00008 -0.00010 -0.00010 -0.00003 -0.00014 -0.00008 0.00100 0.00094 0.00105 0.00098 0.00006 0.00001 0.00023 0.00018 -0.00077 -0.00071 -0.00095 -0.00088 0.00029 0.00023 -0.00013 -0.00020 -0.00023 -0.00021 0.00017 0.00019 0.00007 0.00004 0.00000 -0.00002 -0.00009 -0.00014 -0.00004 -0.00010 -0.00003 0.00005 0.00004 0.00012 -0.00005 -0.00007 -0.00007 -0.00009 0.00011 0.00003 0.00016 0.00008 -0.00007 -0.00005 -0.00012 -0.00010 0.00003 0.00008 0.00005 0.00010 0.00011 0.00022 -0.00012 0.00011 -0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00001 0.00006 0.00005 -0.00013 -0.00004 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00005 0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00019 -0.00010 -0.00009 0.00004 0.00005 -0.00002 -0.00007 0.00009 0.00002 -0.00012 0.00011 -0.00002 -0.00001 0.00005 -0.00001 0.00003 -0.00002 -0.00008 -0.00011 0.00019 -0.00001 -0.00004 0.00005 -0.00004 0.00000 0.00005 -0.00002 -0.00003 0.00005 0.00002 0.00004 -0.00006 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00006 0.00003 -0.00009 0.00002 0.00003 -0.00005 -0.00003 0.00000 0.00004 0.00029 0.00056 0.00014 0.00014 -0.00008 -0.00024 0.00008 0.00004 0.00016 0.00012 0.00012 -0.00006 0.00022 0.00004 -0.00017 -0.00008 -0.00026 -0.00018 0.00137 0.00135 0.00147 0.00145 0.00002 0.00003 0.00019 0.00019 -0.00084 -0.00101 -0.00102 -0.00118 0.00018 0.00014 -0.00010 -0.00015 -0.00012 -0.00011 0.00014 0.00016 0.00007 0.00004 -0.00001 -0.00004 -0.00012 -0.00016 -0.00013 -0.00016 -0.00003 0.00005 0.00001 0.00009 -0.00004 -0.00005 -0.00006 -0.00007 0.00009 0.00002 0.00013 0.00006 -0.00005 -0.00005 -0.00009 -0.00008 0.00007 0.00011 0.00010 0.00014 2.67939 2.69054 2.34895 2.64194 1.88001 2.37222 2.44195 2.44303 2.79716 2.69303 2.67031 2.83395 2.67744 2.81505 2.67365 2.66956 2.66946 2.06828 2.66553 2.06564 2.65660 2.06201 2.65693 2.06618 2.67117 2.67047 2.67145 2.06901 2.06867 2.06507 2.06479 2.11047 1.90452 2.16271 2.06075 2.05972 2.08912 2.13963 2.05442 2.08768 2.08868 2.10313 2.13101 2.02185 2.12793 2.09913 2.08088 2.10310 2.16317 1.91351 2.20046 2.10031 2.07243 2.11027 2.07239 2.10085 2.10989 2.08336 2.08122 2.11860 2.07807 2.07503 2.13008 2.09598 2.08938 2.09781 2.09321 2.09263 2.09722 2.08134 2.11865 2.08318 2.07123 2.12497 2.08699 2.12541 1.96518 2.19211 0.70372 -2.51099 0.32730 -2.92603 0.00213 -3.10760 -0.00738 3.13855 3.13289 -0.00436 0.04475 -3.00509 -3.09181 0.14154 -0.03847 3.11665 3.09834 -0.02973 1.05787 -2.19843 -2.07878 0.94811 -0.01786 -3.13952 3.03120 -0.09045 -2.91677 0.25814 0.31740 -2.79088 3.07393 -0.05630 0.00987 -3.12036 -3.07448 0.06455 -0.00585 3.13317 0.00505 -3.13359 3.13295 -0.00569 -0.01556 -3.13999 3.10565 -0.01878 -0.00570 -3.13998 3.12447 -0.00981 -0.00224 -3.14103 -3.14121 0.00319 -3.13940 -0.00497 -0.00229 3.13214 -3.13975 -0.00090 0.00632 -3.13801 0.02212 -3.13669 -3.12245 0.00194 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000015 0.005466 0.001492 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.092292e-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 R31 1 1 2 3 3 4 5 6 7 8 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 19 20 10 12 12 21 30 21 7 7 16 9 11 12 13 21 14 15 17 22 18 23 19 24 20 25 19 20 18 26 27 28 29 1.4178 1.4237 1.2431 1.398 0.9949 1.2553 1.2922 1.2928 1.4802 1.4251 1.4131 1.4996 1.4168 1.4897 1.4149 1.4127 1.4126 1.0945 1.4105 1.0931 1.4058 1.0912 1.406 1.0934 1.4135 1.4131 1.4137 1.0949 1.0947 1.0928 1.0926 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 21 5 5 6 9 9 11 8 8 13 1 1 14 8 8 17 1 1 2 9 9 18 10 10 19 10 10 20 7 7 19 11 11 18 13 13 17 14 14 16 15 15 16 3 3 4 1 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 30 6 16 16 11 12 12 13 21 21 14 15 15 17 22 22 2 8 8 18 23 23 19 24 24 20 25 25 19 20 20 18 26 26 17 27 27 16 28 28 16 29 29 4 9 9 120.9316 109.1264 123.9194 118.07 118.0106 119.6988 122.5957 117.7049 119.6144 119.6794 120.4939 122.0988 115.844 121.9186 120.2721 119.2236 120.4998 123.945 109.6426 126.0662 120.3393 118.7439 120.9068 118.742 120.3697 120.885 119.3691 119.2467 121.384 119.0633 118.8882 122.048 120.0898 119.7129 120.1971 119.9326 119.897 120.1631 119.2481 121.3878 119.3628 118.6716 121.7497 119.5785 121.7787 112.5965 125.5965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 12 12 10 10 30 30 5 5 6 6 11 11 12 12 9 9 12 12 9 9 11 11 8 8 21 21 8 8 13 13 1 1 15 15 1 1 14 14 8 8 22 22 9 9 23 23 10 10 24 24 10 10 25 25 7 7 20 20 7 7 19 19 11 11 26 1 1 1 1 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 10 10 12 12 21 21 16 16 16 16 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 21 21 21 21 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 18 18 18 14 15 2 8 4 9 19 20 19 20 13 21 13 21 17 22 17 22 1 2 1 2 18 23 18 23 3 4 3 4 19 24 19 24 20 25 20 25 18 26 18 26 17 27 17 27 16 28 16 28 16 29 16 29 14 28 14 28 15 29 15 29 13 27 13 40.3031 -143.9013 18.7447 -167.6573 0.1268 -178.0386 -0.4271 179.8236 179.4924 -0.2568 2.5571 -172.1758 -177.1602 8.1069 -2.1944 178.5758 177.5367 -1.6932 60.5331 -126.0378 -119.1896 54.2395 -1.0247 -179.8827 173.6645 -5.1935 -167.0702 14.8478 18.244 -159.838 176.1128 -3.2336 0.5712 -178.7752 -176.1474 3.7047 -0.3436 179.5086 0.2851 -179.5439 179.505 -0.324 -0.885 -179.8994 177.9481 -1.0664 -0.3245 -179.91 179.0184 -0.5671 -0.1256 -179.9646 -179.9745 0.1865 -179.8795 -0.2855 -0.1386 179.4554 -179.8913 -0.0487 0.3673 -179.7901 1.2632 -179.725 -178.9086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1528999999998 AuxInfo=1/0/N:18,17,13,11,19,20,14,15,16,10,9,8,21,12,7,3,4,2,5,6,1/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:30OO1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;s8;s1;s8;s1s2s8;s9;s10;s10;s7;s11;s13s17;s14s16;s15s16;s3s4s9;s11;s13;s14;s15;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.292144 0.000000 4.512816 5.056968 0.000000 3.089467 3.266260 2.236236 0.000000 6.296005 6.853978 9.549736 7.610834 0.000000 6.240285 7.452382 9.569957 7.945182 2.162527 0.000000 5.606838 6.535959 8.979296 7.181011 1.220911 1.221497 0.000000 2.316994 2.444227 3.664272 2.987771 8.477971 8.554482 7.880164 0.000000 3.116510 3.435633 2.359230 2.438475 9.114448 9.148844 8.506946 1.406997 0.000000 1.388070 2.850788 5.431844 3.725338 4.914506 4.913298 4.225831 3.661898 4.394588 0.000000 3.208425 3.215792 4.785495 4.378529 9.329877 9.313512 8.694905 1.398340 2.433847 4.525395 0.000000 1.402981 1.195798 4.301709 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6.469523 2.397805 6.676708 4.370736 7.839270 1.392770 2.822807 1.405949 8.009739 8.518215 0.000000 3.607231 5.192488 7.195739 5.685032 3.575361 2.731222 2.485813 5.916973 6.531977 2.403767 6.656673 4.849057 7.725123 2.827926 1.387699 1.409471 7.830416 8.304479 2.453493 0.000000 3.307359 3.683248 1.375845 1.209138 8.572953 8.710978 8.035861 2.512066 1.485587 4.275657 3.795913 2.953518 2.500977 4.833510 5.120437 6.663030 4.289451 3.786615 6.043242 6.271316 0.000000 3.344953 3.175721 5.768341 5.074782 9.088961 9.100963 8.478427 2.165719 3.425273 4.490117 1.092362 2.671682 3.895465 5.230199 5.263974 7.058375 2.164119 3.413449 6.504982 6.528989 4.675945 0.000000 5.158862 5.548741 2.320786 3.901255 11.068461 10.968315 10.414956 3.417618 2.162637 6.414895 3.898886 4.697784 1.095791 7.222806 7.059739 8.998322 3.417850 2.170166 8.499692 8.358783 2.704279 4.991244 0.000000 2.770067 2.169725 5.889876 3.725039 4.804817 5.699099 4.649973 4.202377 4.933652 2.177615 5.151355 2.734644 6.319696 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3.755408 5.348920 6.160040 7.100272 5.989093 5.165891 6.339902 7.037659 1.963559 6.620346 3.340691 4.965775 6.403713 7.066430 5.796727 6.755987 7.875406 0.000000 0.8123360 0.1341117 0.1261136 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= 217 217 217 217 217 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 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= 10440 NPrTT= 55083 LenC2= 8724 LenP2D= 28286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.46D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 217 217 217 217 217 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1043.13362969367 -1043.00322305260 0.130406641071 -1043.48074563425 -0.477522581647 -1043.49372637020 -0.012980735956 -1043.60863427256 -0.114907902360 -1043.61447231329 -0.005838040729 -1043.62220237501 -0.007730061722 -1043.62354148469 -0.001339109678 -1043.62361339815 -0.000071913464 -1043.62362655977 -0.000013161612 -1043.62373515832 -0.000108598554 -1043.62373454408 0.000000614239 -1043.62373556863 -0.000001024553 -1043.62373560014 -0.000000031504 -1043.62373564415 -0.000000044014 -1043.62373564866 -0.000000004512 -1043.62373564979 -0.000000001126 -1043.62373564981 -0.000000000021 -1043.62373564979 0.000000000027 -1043.62373565 19 1.040293328220e+03 -5.533230979421e+03 1.903588957171e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 402653184 MDV= 61701216 LenX= 61701216 LenY= 61648791 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.11195133e+00 -6.71957370e-01 6.69078931e-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 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.008961853 -0.003394208 0.011505526 0.011257011 0.017854745 -0.070368775 -0.018440756 0.011687832 0.021376737 0.062081018 0.018020387 -0.034086067 0.042097018 0.051903282 -0.069969609 0.042858882 -0.040903140 0.076255219 -0.067407627 -0.008848071 -0.004908055 0.004581893 0.002710110 -0.009944809 0.003718338 0.006063825 0.001513354 0.000909618 -0.005856559 0.007785952 0.001226389 -0.006356941 -0.005512908 -0.016942392 -0.014690629 0.058505322 -0.010223397 0.004728591 0.008073101 -0.005388906 0.008083107 -0.011689050 -0.001606947 0.000732595 -0.001596341 -0.013014154 -0.001477565 -0.001310794 -0.002535978 -0.011931405 -0.004071104 -0.010986278 0.000979889 0.005375227 0.013714502 0.005319493 -0.004247767 0.014670458 -0.003679687 0.009351982 -0.042756969 -0.018816277 0.020221736 0.001284970 -0.000307768 -0.001020103 0.002095419 -0.000931612 -0.001519608 0.003042626 -0.001971347 0.003669634 -0.001952667 -0.000624143 0.000598558 -0.000839192 -0.001886356 -0.000415136 -0.002100404 -0.000440405 0.000493260 -0.000488163 -0.001522874 0.002352411 -0.000141362 0.001372858 -0.002151106 0.000248904 -0.005817726 -0.004266788 0.076255219 0.022030219 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1043.65007817253 -1043.65028061649 -0.000202443967 -1043.65027814751 0.000002468987 -1043.65028182140 -0.000003673891 -1043.65033416740 -0.000052346002 -1043.65032199725 0.000012170150 -1043.65033433113 -0.000012333879 -1043.65033486511 -0.000000533982 -1043.65033493532 -0.000000070214 -1043.65033496073 -0.000000025405 -1043.65033496132 -0.000000000594 -1043.65033496137 -0.000000000043 -1043.65033496137 -0.000000000004 -1043.65033496 13 1.038992145744e+03 -5.512922258800e+03 1.894358288741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 402653184 MDV= 61701216 LenX= 61701216 LenY= 61648791 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 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 V V V V V V V V V V V V V V V -18.837288 -18.834394 -18.796766 -18.796635 -18.792325 -18.790627 -14.208015 -10.064289 -10.063604 -10.000585 -9.975921 -9.965357 -9.964731 -9.947812 -9.947494 -9.946634 -9.945212 -9.943043 -9.941291 -9.939206 -9.935786 -1.105693 -1.042765 -1.038276 -0.970816 -0.960204 -0.950170 -0.826140 -0.819520 -0.751172 -0.734932 -0.727610 -0.713747 -0.665694 -0.636383 -0.606013 -0.590698 -0.581450 -0.561879 -0.533689 -0.515526 -0.492798 -0.484695 -0.465558 -0.464551 -0.452700 -0.446094 -0.439239 -0.435412 -0.424697 -0.423680 -0.422287 -0.416888 -0.409191 -0.401455 -0.391834 -0.374405 -0.367493 -0.358924 -0.353548 -0.347046 -0.344612 -0.332792 -0.308590 -0.296949 -0.276020 -0.268738 -0.267083 -0.259171 -0.258850 -0.253973 -0.250453 -0.242736 -0.234954 -0.136177 -0.120852 -0.091635 -0.066636 -0.061356 -0.039902 -0.028208 0.018911 0.046875 0.058888 0.073976 0.077406 0.083729 0.100407 0.107928 0.113000 0.124643 0.126445 0.133673 0.139466 0.147143 0.150399 0.160865 0.165681 0.184529 0.185852 0.196851 0.204726 0.209168 0.220133 0.232195 0.234946 0.245006 0.247221 0.256988 0.261899 0.272190 0.275663 0.281517 0.302729 0.303029 0.311222 0.318221 0.322416 0.326220 0.334974 0.336520 0.339192 0.342386 0.346909 0.354175 0.359548 0.369999 0.373326 0.380235 0.381957 0.386656 0.394244 0.402725 0.403255 0.406789 0.415554 0.420822 0.436289 0.441890 0.452201 0.463711 0.477490 0.486856 0.490008 0.517861 0.520558 0.532801 0.538924 0.558172 0.571091 0.576444 0.589580 0.593241 0.604128 0.607605 0.620281 0.631536 0.638795 0.651870 0.667738 0.671898 0.678774 0.689499 0.695786 0.718206 0.735012 0.738893 0.744025 0.772105 0.801432 0.818946 0.842570 0.859965 0.870081 0.872245 0.884509 0.890744 0.902778 0.908460 0.917563 0.942782 0.952294 0.970650 0.988088 1.000170 1.016193 1.028141 1.043325 1.067331 1.094973 1.116274 1.159259 1.186351 1.200514 1.241157 1.253597 1.282581 1.337423 1.368905 1.437656 1.449345 1.543522 1.597728 1.665467 1.699463 1.747754 1.799022 22.223584 22.259567 22.449530 22.493363 22.503204 22.541170 22.546612 22.554679 22.591672 22.643432 22.658476 22.685345 22.742658 22.747141 31.346117 41.439126 41.449826 41.507218 41.516966 41.554457 41.559062 29.114440 29.116030 29.116797 29.116959 29.116297 29.116629 22.046884 15.956114 15.956081 15.956925 15.954678 15.952763 15.953157 15.954659 15.955360 15.954251 15.955671 15.954518 15.954169 15.954277 15.954021 2.494715 2.486514 2.526179 2.804920 2.849516 2.817957 1.548580 1.601336 1.823708 1.702491 1.705487 1.642326 1.949404 1.822823 1.861076 1.517648 1.658822 1.892508 1.468798 1.367172 2.225466 1.805121 1.697566 1.742656 1.505882 1.856983 1.995992 2.077786 1.835052 1.557659 1.628915 1.489951 1.308721 1.742824 1.781133 1.653793 1.720582 1.253601 1.893685 1.463087 1.567369 1.760516 2.083249 2.337232 1.643454 1.362690 2.088635 2.348150 1.638783 2.356962 2.026684 1.808042 2.585194 2.428536 1.916740 1.841472 1.447679 1.866796 2.065209 1.953822 1.609597 2.302677 2.610553 1.803154 1.982790 1.805566 1.935308 1.249516 1.612971 1.935339 1.548093 1.567487 1.747585 1.930624 2.118446 2.015818 1.731700 1.574790 1.843431 1.457176 1.554520 2.312726 1.664726 1.923417 1.449605 1.566025 1.503588 1.475018 1.569222 1.469698 1.972492 1.939922 1.757869 1.577502 1.394150 1.715690 1.353361 1.721193 1.793083 1.651404 1.652749 1.672366 1.893433 1.786676 1.749746 1.840686 1.968944 2.081307 1.692683 1.873546 2.125672 2.103707 1.898720 2.275240 2.130111 2.027442 1.949184 2.111149 1.917710 1.784355 1.693091 2.673094 2.600063 1.978351 2.522630 2.038205 2.629434 2.279428 2.269544 2.440635 3.087345 3.151104 2.811213 2.574920 2.315107 2.067884 2.395664 2.257328 2.503696 2.653910 2.594829 2.511675 2.450081 2.401214 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AuxInfo=1/0/N:18,17,13,11,19,20,14,15,16,10,9,8,21,12,7,3,4,2,5,6,1/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:30OO1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;s8;s1;s8;s1s2s8;s9;s10;s10;s7;s11;s13s17;s14s16;s15s16;s3s4s9;s11;s13;s14;s15;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000231307 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H9NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1528999999998 0 1 AuxInfo=1/0/N:18,17,13,11,19,20,14,15,16,10,9,8,21,12,7,3,4,2,5,6,1/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:30OO1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;s8;s1;s8;s1s2s8;s9;s10;s10;s7;s11;s13s17;s14s16;s15s16;s3s4s9;s11;s13;s14;s15;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18018.inp" -scrdir="/scratch/" chk=000231307-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 000231307 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000192 0.000040 0.018975 0.006485 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.763576e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1535.9214002649 228 540 228 74 74 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 0 278.1528999999998 AuxInfo=1/0/N:18,17,13,11,19,20,14,15,16,10,9,8,21,12,7,3,4,2,5,6,1/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:30OO1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;s8;s1;s8;s1s2s8;s9;s10;s10;s7;s11;s13s17;s14s16;s15s16;s3s4s9;s11;s13;s14;s15;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.355512 0.000000 4.250831 5.319946 0.000000 2.824138 3.466561 2.319192 0.000000 6.395970 6.913388 8.998617 7.093164 0.000000 6.366997 7.402361 9.355830 7.727728 2.281592 0.000000 5.671230 6.495637 8.559342 6.770425 1.292224 1.292806 0.000000 2.389774 2.447252 3.712208 2.948451 8.529113 8.720767 7.944480 0.000000 3.032399 3.586871 2.402942 2.443799 8.967408 9.210049 8.420009 1.425090 0.000000 1.417817 2.875792 5.105276 3.371446 4.996513 4.996683 4.257023 3.726526 4.310810 0.000000 3.455880 3.073830 4.855156 4.337859 9.601925 9.685332 8.972740 1.413061 2.454179 4.777995 0.000000 1.423657 1.243075 4.332357 2.771521 7.139314 7.403428 6.581876 1.499627 2.565601 2.472259 2.493191 0.000000 4.329527 4.815639 2.775424 3.675855 10.361166 10.531277 9.786522 2.456369 1.416815 5.659261 2.825846 3.850324 0.000000 2.478695 3.009388 5.392410 3.292067 4.181921 4.810587 3.781746 4.369857 4.863027 1.414856 5.508531 3.018880 6.275625 0.000000 2.398337 4.072854 6.028635 4.594605 4.803537 4.176998 3.775520 4.764393 5.339146 1.412659 5.664051 3.641996 6.583455 2.472026 0.000000 4.191414 5.127526 7.262071 5.453633 2.379283 2.379034 1.480215 6.472131 6.971070 2.776808 7.506354 5.125881 8.336566 2.432291 2.424917 0.000000 4.635841 4.445284 5.044571 5.127821 10.911017 10.947640 10.263209 2.450450 2.831661 6.021441 1.412611 3.801776 2.445005 6.784526 6.849884 8.786686 0.000000 4.986554 5.163345 4.184767 4.864301 11.251867 11.327801 10.626188 2.833699 2.452745 6.389562 2.448729 4.331768 1.410548 7.109697 7.244716 9.150892 1.413660 0.000000 3.742440 4.262094 6.527121 4.489363 2.776562 3.653018 2.494345 5.767302 6.232566 2.427144 6.876955 4.394148 7.639162 1.405811 2.837979 1.413494 8.169617 8.500954 0.000000 3.694475 5.074590 7.062159 5.518009 3.651134 2.771715 2.491794 6.074934 6.612767 2.433211 7.005588 4.847978 7.895419 2.850361 1.405971 1.413136 8.226664 8.616010 2.472800 0.000000 3.084476 3.923920 1.397996 1.255320 8.177609 8.592825 7.736715 2.520425 1.489725 4.015119 3.811197 2.976238 2.523637 4.289102 5.103641 6.366953 4.316299 3.815873 5.547079 6.199877 0.000000 3.681711 2.893047 5.828606 5.010358 9.511875 9.557675 8.874915 2.169052 3.442338 4.846944 1.094489 2.670929 3.920313 5.572207 5.652125 7.445699 2.182376 3.443526 6.869812 6.938985 4.683468 0.000000 5.059542 5.714045 2.401396 3.947886 10.826383 11.029015 10.283576 3.439955 2.166047 6.306102 3.918648 4.727452 1.093094 6.854037 7.206064 8.871050 3.441721 2.183674 8.166878 8.465221 2.719826 5.013049 0.000000 2.732953 2.634076 5.015953 2.737680 4.850228 5.784209 4.668984 4.052425 4.477984 2.180266 5.225514 2.796015 5.884025 1.091175 3.455999 3.429969 6.466218 6.744974 2.177570 3.941304 3.850765 5.355323 6.443114 0.000000 2.586032 4.473880 6.151039 5.046386 5.785661 4.857644 4.672690 4.750673 5.331029 2.168034 5.487763 3.868536 6.431948 3.450536 1.093386 3.429809 6.564671 6.973931 3.930883 2.184807 5.306789 5.477072 7.072332 4.341430 0.000000 5.527198 5.165450 6.112743 6.199312 11.758327 11.734991 11.087936 3.439569 3.926486 6.884173 2.174255 4.666567 3.438320 7.678350 7.639725 9.621018 1.094869 2.180402 9.044391 9.014464 5.410270 2.510797 4.350532 7.381112 7.287908 0.000000 6.045514 6.241493 4.821935 5.809507 12.316355 12.359710 11.680033 3.928375 3.443177 7.450760 3.441291 5.426213 2.174236 8.184908 8.261658 10.206797 2.179891 1.094692 9.572083 9.639255 4.693975 4.350038 2.517735 7.812432 7.934559 2.514394 0.000000 4.653473 4.832501 7.045013 4.934722 2.430145 3.973659 2.690146 6.479021 6.891421 3.431393 7.606522 5.118954 8.299354 2.184205 3.930294 2.169554 8.897171 9.202297 1.092792 3.450909 6.099183 7.600176 8.782858 2.535105 5.023398 9.780380 10.270385 0.000000 4.583591 6.050645 7.898212 6.511048 3.973170 2.426747 2.689892 6.951641 7.485108 3.437375 7.805959 5.789884 8.707816 3.942574 2.188008 2.171443 8.985396 9.385371 3.452384 1.092644 7.115814 7.705254 9.263650 5.033598 2.550341 9.727925 10.377350 4.335104 0.000000 4.639491 5.740475 0.994866 2.388458 8.649256 9.124723 8.299805 4.462352 3.260751 5.252595 5.698627 4.839288 3.755408 5.348921 6.160040 7.100271 5.989093 5.165891 6.339902 7.037659 1.963559 6.620347 3.340692 4.965775 6.403712 7.066430 5.796728 6.755987 7.875406 0.000000 C14H9NO6 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 0 278.1528999999998 AuxInfo=1/0/N:18,17,13,11,19,20,14,15,16,10,9,8,21,12,7,3,4,2,5,6,1/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:30OO1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;s8;s1;s8;s1s2s8;s9;s10;s10;s7;s11;s13s17;s14s16;s15s16;s3s4s9;s11;s13;s14;s15;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8123359 0.1341117 0.1261136 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= 10440 NPrTT= 55083 LenC2= 8724 LenP2D= 28286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.46D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 217 217 217 217 217 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1043.13810965404 -1042.86158065777 0.276528996264 -1043.45675774884 -0.595177091072 -1043.45324392096 0.003513827888 -1043.55931596154 -0.106072040582 -1043.62946741699 -0.070151455452 -1043.63310386108 -0.003636444091 -1043.64968702824 -0.016583167159 -1043.65022580752 -0.000538779281 -1043.65031766672 -0.000091859200 -1043.65032865989 -0.000010993166 -1043.65033565390 -0.000006994017 -1043.65033403862 0.000001615289 -1043.65033607288 -0.000002034260 -1043.65033606955 0.000000003324 -1043.65033629657 -0.000000227017 -1043.65033631094 -0.000000014371 -1043.65033631282 -0.000000001884 -1043.65033631286 -0.000000000035 -1043.65033631288 -0.000000000024 -1043.65033631 20 1.038992110673e+03 -5.512922099890e+03 1.894358252639e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956721. IVT= 177670 IEndB= 177670 NGot= 402653184 MDV= 61700844 LenX= 61700844 LenY= 61648419 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= 26106 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346788211. 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= 26106 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= 1.23D-14 1.08D-09 XBig12= 7.49D+02 1.85D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.23D-14 1.08D-09 XBig12= 3.27D+02 3.02D+00. 90 vectors produced by pass 2 Test12= 1.23D-14 1.08D-09 XBig12= 1.09D+00 1.19D-01. 90 vectors produced by pass 3 Test12= 1.23D-14 1.08D-09 XBig12= 1.39D-03 4.24D-03. 84 vectors produced by pass 4 Test12= 1.23D-14 1.08D-09 XBig12= 4.57D-07 7.91D-05. 25 vectors produced by pass 5 Test12= 1.23D-14 1.08D-09 XBig12= 3.91D-11 6.44D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.08D-09 XBig12= 1.24D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 472 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.702 -20.483 147.693 -12.336 7.337 128.635 532.286 -41.143 298.063 -43.184 34.919 331.230 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2077S Wed Jan 3 14:35:13 2018 -18.83729 -18.83440 -18.79677 -18.79664 -18.79231 -18.79064 -14.20802 -10.06429 -10.06360 -10.00058 -9.97593 -9.96535 -9.96473 -9.94781 -9.94749 -9.94663 -9.94521 -9.94304 -9.94130 -9.93921 -9.93579 -1.10569 -1.04277 -1.03827 -0.97081 -0.96021 -0.95017 -0.82614 -0.81952 -0.75117 -0.73493 -0.72761 -0.71374 -0.66569 -0.63638 -0.60601 -0.59070 -0.58145 -0.56188 -0.53369 -0.51552 -0.49280 -0.48469 -0.46556 -0.46455 -0.45270 -0.44609 -0.43924 -0.43541 -0.42470 -0.42368 -0.42229 -0.41689 -0.40919 -0.40145 -0.39183 -0.37440 -0.36750 -0.35892 -0.35355 -0.34704 -0.34461 -0.33279 -0.30859 -0.29695 -0.27602 -0.26874 -0.26708 -0.25918 -0.25885 -0.25397 -0.25045 -0.24274 -0.23495 -0.13618 -0.12085 -0.09163 -0.06663 -0.06136 -0.03991 -0.02821 0.01891 0.04687 0.05888 0.07398 0.07740 0.08374 0.10041 0.10793 0.11300 0.12465 0.12644 0.13368 0.13946 0.14714 0.15040 0.16087 0.16568 0.18454 0.18586 0.19685 0.20474 0.20917 0.22015 0.23220 0.23497 0.24500 0.24723 0.25698 0.26194 0.27220 0.27564 0.28152 0.30274 0.30303 0.31122 0.31824 0.32240 0.32620 0.33495 0.33653 0.33918 0.34239 0.34691 0.35418 0.35949 0.37000 0.37333 0.38023 0.38193 0.38667 0.39423 0.40271 0.40326 0.40679 0.41556 0.42084 0.43627 0.44188 0.45218 0.46370 0.47748 0.48684 0.49001 0.51786 0.52055 0.53282 0.53894 0.55816 0.57107 0.57644 0.58958 0.59324 0.60412 0.60760 0.62027 0.63157 0.63878 0.65185 0.66774 0.67189 0.67878 0.68951 0.69578 0.71821 0.73500 0.73888 0.74404 0.77212 0.80143 0.81893 0.84256 0.85998 0.87007 0.87225 0.88451 0.89075 0.90278 0.90847 0.91757 0.94279 0.95227 0.97066 0.98809 1.00017 1.01622 1.02815 1.04334 1.06736 1.09501 1.11630 1.15926 1.18635 1.20053 1.24116 1.25359 1.28259 1.33742 1.36888 1.43765 1.44933 1.54351 1.59774 1.66546 1.69944 1.74776 1.79903 22.22358 22.25957 22.44953 22.49336 22.50320 22.54117 22.54661 22.55468 22.59167 22.64344 22.65848 22.68534 22.74266 22.74714 31.34612 41.43912 41.44982 41.50723 41.51696 41.55446 41.55906 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 O O O O O O N C C C C C C C C C C C C C C H H H H H H H H H -0.290040 -0.169077 -0.429021 -0.244708 -0.209274 -0.213059 0.022830 0.264578 0.120285 0.417530 -0.367761 0.085761 -0.314933 -0.253413 -0.363356 0.386182 -0.215346 -0.213586 -0.363505 -0.334739 0.119905 0.266547 0.281079 0.292732 0.265311 0.245245 0.244128 0.287884 0.289160 0.392661 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 17 18 19 20 21 O O O O O O N C C C C C C C C C C C C C C -0.290040 -0.169077 -0.036360 -0.244708 -0.209274 -0.213059 0.022830 0.264578 0.120285 0.417530 -0.101214 0.085761 -0.033854 0.039319 -0.098045 0.386182 0.029899 0.030542 -0.075622 -0.045579 0.119905 0.00000 3.46102387e+00 1.09798305e-01 -8.93467836e-01 2.98702002e+02 -2.04827074e+01 1.47692577e+02 -1.23361122e+01 7.33693019e+00 1.28635259e+02 -0.0010 -0.0009 -0.0007 2.0567 3.0425 3.8692 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