Gaussian 09 GINC-KIMIK2031 CBGUSER 000227607 EM64L-G09RevD.01 7-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 352.16849999999977 0 1 AuxInfo=1/0/N:22,23,20,21,18,19,25,26,12,13,16,17,14,15,24,10,11,4,5,3,6,8,7,9,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22,23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,22.1,23.1,24.1/rA:34OOO1O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s6s8;s7s9;;;s10s12;s11s13;s1;s2;s12s16;s13s17;s14;s15;s16s20;s17s21;s1s2s3;s4s12;s5s13;s18;s19;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16103.inp" -scrdir="/scratch/" chk=000227607.chk nprocshared=4 mem=7GB #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 000227607 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 16 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R32 R33 R34 R35 1 1 2 2 3 4 5 6 7 8 9 10 11 12 12 12 13 13 13 14 15 16 16 17 17 18 19 20 20 21 21 22 23 25 26 16 24 17 24 24 25 26 10 11 10 11 14 15 14 18 25 15 19 26 20 21 18 22 19 23 27 28 22 29 23 30 31 32 33 34 1.4034 1.3841 1.4034 1.3842 1.1979 1.2042 1.2042 1.2169 1.2169 1.2222 1.2222 1.4794 1.4794 1.4103 1.391 1.5204 1.4103 1.391 1.5204 1.405 1.405 1.4076 1.395 1.4076 1.395 1.0954 1.0954 1.3955 1.0994 1.3955 1.0994 1.0969 1.0969 1.1029 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 16 17 6 6 8 7 7 9 14 14 18 15 15 19 10 10 12 11 11 13 1 1 18 2 2 19 12 12 16 13 13 17 14 14 22 15 15 23 16 16 20 17 17 21 1 1 2 4 4 12 5 5 13 1 2 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 24 24 8 14 14 9 15 15 18 25 25 19 26 26 12 20 20 13 21 21 18 22 22 19 23 23 16 27 27 17 28 28 22 29 29 23 30 30 20 31 31 21 32 32 2 3 3 12 33 33 13 34 34 120.9803 120.9803 125.0729 117.6233 117.302 125.0726 117.6228 117.3028 119.4151 122.2812 118.3029 119.4146 122.2833 118.3014 120.9076 118.111 120.98 120.9091 118.1097 120.9798 110.5902 126.2821 123.1276 110.5908 126.2817 123.1275 118.4304 121.4127 120.1451 118.4311 121.4115 120.1457 120.1937 119.6043 120.202 120.1943 119.6043 120.2014 117.8495 121.8906 120.259 117.8491 121.8912 120.2588 102.5461 128.727 128.7258 120.6601 124.3713 114.959 120.6594 124.3703 114.9606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 24 24 16 16 24 24 17 17 6 6 8 8 7 7 9 9 18 18 25 25 14 14 25 25 14 14 18 18 19 19 26 26 15 15 26 26 15 15 19 19 10 10 12 12 11 11 13 13 1 1 22 22 1 1 18 18 2 2 23 23 2 2 19 19 14 14 29 29 15 15 30 30 1 1 1 1 2 2 2 2 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 16 16 24 24 17 17 24 24 14 14 14 14 15 15 15 15 14 14 14 14 18 18 18 18 25 25 25 25 15 15 15 15 19 19 19 19 26 26 26 26 20 20 20 20 21 21 21 21 18 18 18 18 22 22 22 22 19 19 19 19 23 23 23 23 22 22 22 22 23 23 23 23 18 22 2 3 19 23 1 3 12 20 12 20 13 21 13 21 10 20 10 20 16 27 16 27 4 33 4 33 11 21 11 21 17 28 17 28 5 34 5 34 22 29 22 29 23 30 23 30 12 27 12 27 20 31 20 31 13 28 13 28 21 32 21 32 16 31 16 31 17 32 17 32 -178.3477 1.7608 179.3859 -0.9732 178.281 -1.8374 -179.3153 1.0438 179.993 0.4142 -0.479 179.9422 179.996 -0.4257 0.4672 -179.9544 -179.7007 -0.1341 0.6275 -179.8059 -0.3706 178.3836 179.3142 -1.9316 -129.1639 51.9203 51.1608 -127.7549 179.6984 0.1321 -0.6291 179.8047 0.3723 -178.3831 -179.3133 1.9313 129.1949 -51.8878 -51.129 127.7883 -179.8289 0.1145 0.5926 -179.464 179.8299 -0.1129 -0.5921 179.4651 -179.447 1.7824 0.4486 -178.322 179.8773 -0.4732 -0.0015 179.648 179.4374 -1.7909 -0.4487 178.323 -179.8675 0.4824 0.0002 -179.6499 -0.5149 179.8295 179.5419 -0.1136 0.516 -179.8279 -179.5415 0.1145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 204 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 34 34 34 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= 14878 NPrTT= 79176 LenC2= 10721 LenP2D= 34018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.12D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00496 0.00642 0.00724 0.01206 0.01560 0.01604 0.01614 0.01647 0.01659 0.01769 0.01901 0.01905 0.01990 0.02015 0.02017 0.02051 0.02081 0.02086 0.02087 0.02092 0.02104 0.02143 0.02146 0.02152 0.02160 0.07032 0.07305 0.09009 0.09276 0.10133 0.15338 0.15698 0.15999 0.16000 0.16000 0.16006 0.16013 0.16044 0.22041 0.22170 0.22409 0.22483 0.22766 0.23378 0.23498 0.24585 0.24792 0.24904 0.24962 0.24998 0.24999 0.25000 0.25000 0.25016 0.25051 0.25664 0.25812 0.26749 0.29521 0.30343 0.32479 0.33200 0.33379 0.33746 0.33777 0.33866 0.34027 0.34198 0.34202 0.34650 0.37599 0.40744 0.41055 0.41585 0.42023 0.44425 0.44586 0.44692 0.44979 0.45062 0.45748 0.46157 0.46797 0.46849 0.47596 0.48352 0.58734 0.61417 0.64103 0.94396 0.94434 0.96777 1.01395 1.02741 1.05390 RFO step: Lambda=-1.08121485D-07. 1 2 0.00100686 0.00000057 0.00000039 0.00000002 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 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.69209 2.62303 2.69209 2.62304 2.35072 2.37587 2.37587 2.43714 2.43714 2.44239 2.44240 2.81144 2.81144 2.69522 2.67160 2.85587 2.69524 2.67160 2.85587 2.66548 2.66549 2.65818 2.67556 2.65818 2.67556 2.06890 2.06890 2.66006 2.06545 2.66006 2.06545 2.05993 2.05993 2.09068 2.09067 2.15770 2.15769 2.16400 2.05373 2.06532 2.16399 2.05372 2.06534 2.04849 2.20340 2.02929 2.04849 2.20341 2.02927 2.13368 2.02871 2.12044 2.13371 2.02868 2.12044 1.96726 2.19397 2.12193 1.96727 2.19396 2.12194 2.10973 2.06862 2.10483 2.10972 2.06863 2.10482 2.10609 2.07411 2.10296 2.10610 2.07411 2.10295 2.05940 2.11801 2.10576 2.05940 2.11799 2.10578 1.81307 2.23506 2.23505 2.11546 2.12211 2.04533 2.11545 2.12210 2.04532 3.13494 -0.00019 3.13591 -0.00719 -3.13428 0.00096 -3.13562 0.00747 -2.80535 0.36488 0.35353 -2.75942 2.80511 -0.36512 -0.35362 2.75934 -3.09476 0.01671 0.11782 -3.05391 0.00373 -3.13209 3.08150 -0.05433 -3.04018 0.12684 0.17171 -2.94446 3.09475 -0.01672 -0.11785 3.05386 -0.00373 3.13209 -3.08147 0.05434 3.04053 -0.12736 -0.17138 2.94391 3.09080 -0.04264 -0.02238 3.12736 -3.09080 0.04263 0.02240 -3.12736 3.12870 -0.01878 -0.01905 3.11665 -3.13509 0.00162 0.01350 -3.13297 -3.12857 0.01892 0.01907 -3.11662 3.13494 -0.00183 -0.01353 3.13290 0.00697 -3.12979 3.14027 0.00352 -0.00696 3.12984 -3.14025 -0.00345 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00004 0.00001 0.00002 0.00003 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00005 -0.00005 -0.00006 0.00002 0.00004 -0.00005 0.00003 0.00002 -0.00001 0.00009 -0.00008 0.00000 0.00006 -0.00006 0.00005 -0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00003 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 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00001 -0.00005 -0.00004 -0.00006 -0.00003 -0.00025 0.00012 0.00013 -0.00021 0.00014 0.00007 0.00000 0.00031 -0.00031 0.00001 0.00022 -0.00022 0.00011 -0.00001 -0.00010 0.00000 0.00007 -0.00008 0.00001 -0.00005 0.00003 0.00000 -0.00004 0.00003 0.00002 0.00009 -0.00011 0.00001 0.00009 -0.00010 0.00010 -0.00012 0.00002 0.00009 -0.00011 0.00003 -0.00005 -0.00002 0.00007 -0.00005 -0.00002 0.00007 0.00012 -0.00007 -0.00005 -0.00012 0.00008 0.00003 -0.00008 0.00009 0.00001 -0.00043 -0.00053 0.00036 0.00035 0.00048 0.00062 -0.00033 -0.00033 -0.00075 -0.00055 -0.00086 -0.00067 0.00128 0.00107 0.00121 0.00100 -0.00007 -0.00027 -0.00007 -0.00028 0.00008 -0.00007 0.00011 -0.00004 0.00045 0.00066 0.00044 0.00065 0.00013 0.00035 0.00023 0.00044 -0.00012 0.00007 -0.00022 -0.00003 -0.00055 0.00001 -0.00045 0.00012 0.00006 0.00010 0.00025 0.00029 -0.00012 -0.00011 -0.00032 -0.00031 0.00003 0.00019 0.00012 0.00028 -0.00004 -0.00003 -0.00014 -0.00013 -0.00001 -0.00020 -0.00013 -0.00033 0.00002 -0.00001 0.00017 0.00014 -0.00004 -0.00005 -0.00008 -0.00009 0.00006 0.00009 0.00005 0.00007 0.00000 -0.00005 0.00000 -0.00005 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00008 0.00003 0.00008 0.00003 0.00003 0.00006 0.00006 0.00006 0.00000 -0.00006 0.00000 -0.00005 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00005 -0.00004 -0.00005 -0.00003 -0.00024 0.00010 0.00015 -0.00020 0.00012 0.00008 -0.00002 0.00035 -0.00031 -0.00001 0.00026 -0.00023 0.00010 -0.00003 -0.00008 0.00000 0.00005 -0.00006 0.00001 -0.00005 0.00004 0.00000 -0.00004 0.00004 0.00002 0.00012 -0.00015 0.00001 0.00013 -0.00014 0.00010 -0.00012 0.00002 0.00008 -0.00011 0.00003 -0.00006 -0.00002 0.00008 -0.00005 -0.00002 0.00007 0.00011 -0.00006 -0.00005 -0.00012 0.00007 0.00004 -0.00008 0.00008 0.00002 -0.00049 -0.00062 0.00038 0.00043 0.00055 0.00072 -0.00035 -0.00040 -0.00087 -0.00076 -0.00096 -0.00085 0.00136 0.00124 0.00131 0.00118 -0.00018 -0.00030 -0.00036 -0.00047 0.00006 -0.00007 0.00025 0.00011 0.00064 0.00066 0.00046 0.00048 0.00025 0.00038 0.00051 0.00064 -0.00010 0.00007 -0.00035 -0.00018 -0.00070 -0.00002 -0.00044 0.00024 0.00017 0.00020 0.00028 0.00031 -0.00023 -0.00021 -0.00035 -0.00033 0.00006 0.00020 0.00019 0.00033 -0.00006 -0.00004 -0.00021 -0.00019 -0.00004 -0.00021 -0.00020 -0.00038 0.00005 0.00001 0.00023 0.00019 -0.00002 -0.00004 -0.00005 -0.00007 0.00004 0.00008 0.00002 0.00005 2.69209 2.62298 2.69209 2.62299 2.35071 2.37587 2.37586 2.43716 2.43716 2.44239 2.44239 2.81143 2.81142 2.69530 2.67163 2.85595 2.69527 2.67162 2.85594 2.66554 2.66554 2.65818 2.67550 2.65819 2.67550 2.06890 2.06890 2.66003 2.06544 2.66003 2.06544 2.05994 2.05994 2.09063 2.09064 2.15765 2.15766 2.16376 2.05382 2.06546 2.16379 2.05384 2.06542 2.04846 2.20374 2.02898 2.04847 2.20367 2.02904 2.13378 2.02868 2.12036 2.13371 2.02873 2.12038 1.96727 2.19392 2.12198 1.96727 2.19392 2.12198 2.10975 2.06874 2.10468 2.10973 2.06875 2.10468 2.10619 2.07399 2.10298 2.10618 2.07400 2.10298 2.05934 2.11799 2.10584 2.05935 2.11797 2.10586 1.81318 2.23500 2.23501 2.11535 2.12218 2.04537 2.11537 2.12218 2.04534 3.13445 -0.00081 3.13629 -0.00676 -3.13373 0.00169 -3.13597 0.00707 -2.80623 0.36412 0.35256 -2.76027 2.80647 -0.36388 -0.35231 2.76053 -3.09494 0.01640 0.11746 -3.05438 0.00380 -3.13216 3.08174 -0.05422 -3.03954 0.12750 0.17216 -2.94398 3.09500 -0.01635 -0.11734 3.05450 -0.00383 3.13216 -3.08183 0.05416 3.03983 -0.12739 -0.17182 2.94415 3.09098 -0.04245 -0.02210 3.12766 -3.09103 0.04243 0.02205 -3.12769 3.12876 -0.01858 -0.01886 3.11698 -3.13516 0.00158 0.01329 -3.13316 -3.12861 0.01871 0.01887 -3.11700 3.13498 -0.00182 -0.01329 3.13309 0.00694 -3.12983 3.14023 0.00345 -0.00692 3.12992 -3.14023 -0.00340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000020 0.005964 0.001007 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.495007e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 5 6 7 8 9 10 11 12 12 12 13 13 13 14 15 16 16 17 17 18 19 20 20 21 21 22 23 25 26 16 24 17 24 24 25 26 10 11 10 11 14 15 14 18 25 15 19 26 20 21 18 22 19 23 27 28 22 29 23 30 31 32 33 34 1.4246 1.388 1.4246 1.3881 1.2439 1.2573 1.2573 1.2897 1.2897 1.2925 1.2925 1.4877 1.4878 1.4262 1.4138 1.5113 1.4263 1.4137 1.5113 1.4105 1.4105 1.4066 1.4158 1.4066 1.4158 1.0948 1.0948 1.4076 1.093 1.4076 1.093 1.0901 1.0901 1.1063 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 16 17 6 6 8 7 7 9 14 14 18 15 15 19 10 10 12 11 11 13 1 1 18 2 2 19 12 12 16 13 13 17 14 14 22 15 15 23 16 16 20 17 17 21 1 1 2 4 4 12 5 5 13 1 2 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 24 24 8 14 14 9 15 15 18 25 25 19 26 26 12 20 20 13 21 21 18 22 22 19 23 23 16 27 27 17 28 28 22 29 29 23 30 30 20 31 31 21 32 32 2 3 3 12 33 33 13 34 34 123.6273 123.6265 123.9882 117.6698 118.334 123.9874 117.6693 118.3353 117.3696 126.2453 116.2698 117.3695 126.2462 116.2688 122.2506 116.2364 121.4921 122.2525 116.2346 121.492 112.7158 125.7053 121.5778 112.7162 125.7046 121.5782 120.8784 118.5232 120.5976 120.8782 118.5236 120.5974 120.6703 118.8375 120.4905 120.6704 118.8375 120.4904 117.9949 121.3532 120.6513 117.9949 121.3519 120.6526 103.8813 128.0595 128.0591 121.2071 121.5878 117.1886 121.2065 121.5876 117.1881 -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 = 0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 24 24 16 16 24 24 17 17 6 6 8 8 7 7 9 9 18 18 25 25 14 14 25 25 14 14 18 18 19 19 26 26 15 15 26 26 15 15 19 19 10 10 12 12 11 11 13 13 1 1 22 22 1 1 18 18 2 2 23 23 2 2 19 19 14 14 29 29 15 15 30 1 1 1 1 2 2 2 2 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 16 16 24 24 17 17 24 24 14 14 14 14 15 15 15 15 14 14 14 14 18 18 18 18 25 25 25 25 15 15 15 15 19 19 19 19 26 26 26 26 20 20 20 20 21 21 21 21 18 18 18 18 22 22 22 22 19 19 19 19 23 23 23 23 22 22 22 22 23 23 23 18 22 2 3 19 23 1 3 12 20 12 20 13 21 13 21 10 20 10 20 16 27 16 27 4 33 4 33 11 21 11 21 17 28 17 28 5 34 5 34 22 29 22 29 23 30 23 30 12 27 12 27 20 31 20 31 13 28 13 28 21 32 21 32 16 31 16 31 17 32 17 179.6188 -0.0107 179.6743 -0.4117 -179.5811 0.0553 -179.6581 0.428 -160.7348 20.9063 20.2556 -158.1033 160.721 -20.9196 -20.2607 158.0987 -177.3165 0.9571 6.7504 -174.9759 0.2139 -179.4555 176.5568 -3.1127 -174.1895 7.2673 9.8381 -168.7051 177.3159 -0.9582 -6.7525 174.9733 -0.2137 179.4553 -176.5553 3.1137 174.2098 -7.2973 -9.8193 168.6737 177.0898 -2.4433 -1.2825 179.1844 -177.0896 2.4427 1.2832 -179.1845 179.2615 -1.0759 -1.0917 178.5709 -179.6276 0.0931 0.7736 -179.5057 -179.2538 1.0841 1.0928 -178.5693 179.6187 -0.1046 -0.775 179.5017 0.3991 -179.3237 179.9245 0.2017 -0.3985 179.3268 -179.9231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 352.16849999999977 AuxInfo=1/0/N:22,23,20,21,18,19,25,26,12,13,16,17,14,15,24,10,11,4,5,3,6,8,7,9,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22,23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,22.1,23.1,24.1/rA:34OOO1O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s6s8;s7s9;;;s10s12;s11s13;s1;s2;s12s16;s13s17;s14;s15;s16s20;s17s21;s1s2s3;s4s12;s5s13;s18;s19;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.159651 0.000000 2.329250 2.329248 0.000000 5.127528 7.095946 7.138072 0.000000 7.095365 5.127295 7.137742 11.139755 0.000000 6.297313 8.311138 6.832903 5.145543 13.349834 0.000000 8.311116 6.297301 6.832877 13.350311 5.145950 13.621999 0.000000 6.269562 8.423841 7.492007 3.422157 13.227967 2.164211 14.294701 0.000000 8.423871 6.269613 7.492030 13.228488 3.422555 14.294745 2.164208 14.656830 0.000000 5.627256 7.735655 6.554065 3.947407 12.684778 1.216894 13.386179 1.222190 13.881768 0.000000 7.735657 5.627272 6.554068 12.685280 3.947760 13.386205 1.216896 13.881747 1.222188 13.045758 0.000000 3.606544 5.762035 5.229169 2.372594 10.477877 3.591316 11.843550 2.767155 12.029389 2.514098 11.327180 0.000000 5.762027 3.606560 5.229174 10.478394 2.372585 11.843572 3.591329 12.029356 2.767204 11.327175 2.514120 9.350489 0.000000 4.148053 6.259325 5.183246 3.520426 11.212790 2.310580 11.997152 2.311053 12.428320 1.479378 11.615463 1.410263 9.855088 0.000000 6.259326 4.148064 5.183259 11.213298 3.520586 11.997188 2.310579 12.428302 2.311065 11.615470 1.479382 9.855095 1.410262 10.174227 0.000000 1.403399 3.509831 2.868617 4.320014 8.487676 4.898762 9.448607 4.932653 9.724669 4.232765 8.968475 2.404278 7.112627 2.753806 7.505990 0.000000 3.509826 1.403403 2.868618 8.488208 4.319852 9.448633 4.898749 9.724642 4.932693 8.968474 4.232777 7.112631 2.404288 7.505986 2.753814 4.792146 0.000000 2.310897 4.434754 4.240352 2.964529 9.092959 4.729126 10.617446 4.155844 10.700571 3.781104 10.041909 1.391015 7.997766 2.418816 8.564146 1.407582 5.811326 0.000000 4.434731 2.310903 4.240339 9.093482 2.964308 10.617452 4.729126 10.700525 4.155899 10.041890 3.781123 7.997757 1.391022 8.564128 2.418815 5.811309 1.407577 6.633798 0.000000 3.724631 5.637552 4.146628 4.729521 10.711728 2.710405 10.968483 3.564777 11.586676 2.474116 10.691325 2.450026 9.140157 1.404985 9.292192 2.389970 6.741758 2.816646 7.933774 0.000000 5.637555 3.724632 4.146640 10.712230 4.729630 10.968525 2.710374 11.586666 3.564775 10.691337 2.474105 9.140166 2.450026 9.292193 1.404989 6.741764 2.389969 7.933796 2.816636 8.292606 0.000000 2.496488 4.271201 2.790742 5.069183 9.361874 4.105598 9.623577 4.735687 10.195091 3.763863 9.312338 2.832740 7.747674 2.427620 7.904214 1.394970 5.347624 2.464425 6.554893 1.395453 6.932968 0.000000 4.271212 2.496489 2.790756 9.362391 5.069167 9.623619 4.105569 10.195082 4.735707 9.312352 3.763864 7.747688 2.832752 7.904219 2.427631 5.347636 1.394973 6.554921 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2.463558 7.125282 1.407641 5.737018 0.000000 1.388049 1.388051 1.243947 6.316499 6.316433 7.152011 7.151944 7.491710 7.491758 6.639230 6.639208 4.914204 4.914196 5.184512 5.184493 2.479168 2.479160 3.675176 3.675176 4.418794 4.418761 3.019596 3.019564 0.000000 4.830305 6.933020 6.747857 1.257255 10.913243 4.351463 13.264201 2.832449 13.300746 3.117333 12.628400 1.511264 10.488996 2.620475 11.142497 3.798123 8.352781 2.484729 9.078332 3.898156 10.555978 4.379748 9.170754 6.159154 0.000000 6.933023 4.830297 6.747799 10.913356 1.257254 13.264151 4.351464 13.300837 2.832624 12.628423 3.117406 10.489003 1.511263 11.142504 2.620492 8.352781 3.798110 9.078333 2.484713 10.555982 3.898166 9.170755 4.379746 6.159131 11.316080 0.000000 2.541455 4.436003 4.818738 2.427153 8.288329 5.767426 10.824573 4.973172 10.723379 4.705977 10.108515 2.162292 7.890040 3.418461 8.623721 2.178313 5.858519 1.094817 6.476499 3.908309 8.167303 3.454637 6.828620 3.928580 2.635664 8.682339 0.000000 4.436028 2.541461 4.818717 8.288438 2.427068 10.824535 5.767408 10.723523 4.973272 10.108568 4.706008 7.890063 2.162294 8.623755 3.418469 5.858543 2.178310 6.476513 1.094817 8.167341 3.908311 6.828655 3.454636 3.928583 8.682336 2.635649 6.047703 0.000000 4.689243 6.496378 4.727937 5.854005 11.415237 2.383146 11.575094 3.869242 12.368961 2.623074 11.369505 3.452755 9.998225 2.161333 10.026027 3.421270 7.545367 3.906268 8.807125 1.092990 8.935186 2.176553 7.602063 5.133542 4.776702 11.289993 5.000947 8.996488 0.000000 6.496335 4.689230 4.727874 11.415239 5.854015 11.575217 2.383165 12.368697 3.869194 11.369453 2.623040 9.998175 3.452763 10.025986 2.161335 7.545323 3.421265 8.807076 3.906271 8.935170 1.092991 7.602045 2.176550 5.133502 11.289989 4.776718 8.996446 5.000950 9.247633 0.000000 2.823491 4.167735 2.211456 6.162636 9.089986 4.793975 9.090232 5.742185 9.856066 4.636408 8.854128 3.963796 7.526265 3.438655 7.509120 2.190648 5.081944 3.453985 6.395125 2.175833 6.426264 1.090069 5.084692 2.779930 5.469243 8.863688 4.359117 6.708476 2.517956 6.789652 0.000000 4.167657 2.823452 2.211373 9.089961 6.162593 9.090341 4.793983 9.855776 5.742188 8.854053 4.636400 7.526191 3.963798 7.509056 3.438663 5.081870 2.190632 6.395048 3.453976 6.426227 2.175844 5.084650 1.090068 2.779859 8.863662 5.469239 6.708409 4.359100 6.789634 2.517974 4.299381 0.000000 5.817469 7.955177 7.591894 2.064425 12.005936 3.980383 14.238156 2.198916 14.347872 2.806536 13.643109 2.244065 11.544368 2.868031 12.158695 4.675974 9.366946 3.464857 10.136857 4.262435 11.520195 5.022259 10.124146 7.105611 1.106340 12.395372 3.726484 9.764502 4.961787 12.213979 6.099539 9.752712 0.000000 7.955118 5.817409 7.591742 12.006056 2.064421 14.237987 3.980409 14.347881 2.199371 13.643034 2.806706 11.544317 2.244057 12.158609 2.868070 9.366870 4.675918 10.136812 3.464800 11.520081 4.262446 10.124032 5.022230 7.105515 12.395343 1.106338 9.764493 3.726413 12.213843 4.961817 9.752600 6.099509 13.469409 0.000000 0.5923561 0.0585859 0.0534498 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= 246 248 248 248 248 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 14878 NPrTT= 79176 LenC2= 10633 LenP2D= 33644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.31D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 248 248 248 248 248 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1360.36451991792 -1359.17607420190 1.188445716021 -1357.86665246875 1.309421733151 -1360.65630388717 -2.789651418417 -1360.98770794651 -0.331404059339 -1360.92460267660 0.063105269902 -1361.02143445381 -0.096831777207 -1361.04247569046 -0.021041236645 -1361.04255768551 -0.000081995058 -1361.04269264813 -0.000134962615 -1361.04270707077 -0.000014422641 -1361.04256164509 0.000145425680 -1361.04255817025 0.000003474835 -1361.04256237411 -0.000004203858 -1361.04256232103 0.000000053086 -1361.04256258286 -0.000000261830 -1361.04256260811 -0.000000025256 -1361.04256260893 -0.000000000821 -1361.04256260904 -0.000000000104 -1361.04256260907 -0.000000000035 -1361.04256260911 -0.000000000039 -1361.04256261 21 1.357242846699e+03 -7.341739157006e+03 2.545605109403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509937. IVT= 250458 IEndB= 250458 NGot= 939524096 MDV= 208640988 LenX= 208640988 LenY= 208564371 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.41698711e-03 -1.59564145e+00 6.03805556e-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 31 32 33 34 8 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.006461555 -0.000852422 -0.000600862 -0.006458699 -0.000833801 -0.000645989 0.000033345 -0.059180499 -0.032370044 0.004759547 0.074931190 -0.012886775 -0.004610025 0.074937937 -0.012899049 -0.022689808 -0.083568646 -0.043883852 0.022769117 -0.083618161 -0.043743093 -0.064426945 0.064409410 0.030927458 0.064380434 0.064326991 0.031196300 0.071523992 0.013934535 0.007481665 -0.071537122 0.014040243 0.007143594 -0.019169123 0.002210095 0.004913437 0.019144372 0.002186953 0.004997910 0.014777325 -0.004834774 0.000181579 -0.014783461 -0.004816050 0.000112029 0.000006157 0.015674122 0.008436853 -0.000026609 0.015665340 0.008442238 0.003502184 0.000553007 -0.002691552 -0.003485377 0.000558441 -0.002702579 -0.010600203 -0.008890254 -0.004587246 0.010605979 -0.008905341 -0.004537323 0.006359674 -0.014632948 -0.007461337 -0.006339568 -0.014623865 -0.007483545 -0.000029152 0.057970701 0.032246970 -0.001911612 -0.065809956 0.010501860 0.001784271 -0.065810228 0.010504830 -0.000382420 -0.001708111 -0.000641947 0.000383975 -0.001710204 -0.000640222 0.000145822 0.003880982 0.001764833 -0.000148032 0.003881885 0.001763987 -0.004194660 0.003961315 0.002025696 0.004186275 0.003955422 0.002046507 -0.002391652 0.001359595 0.006539224 0.002360444 0.001357096 0.006548446 0.083618161 0.028151791 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1361.08934357793 -1361.08940746952 -0.000063891594 -1361.08940784962 -0.000000380097 -1361.08940718726 0.000000662355 -1361.08940801798 -0.000000830714 -1361.08940830996 -0.000000291983 -1361.08940831184 -0.000000001876 -1361.08940831193 -0.000000000089 -1361.08940831194 -0.000000000017 -1361.08940831197 -0.000000000024 -1361.08940831 10 1.355336762962e+03 -7.265228351166e+03 2.508656539594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509937. IVT= 250458 IEndB= 250458 NGot= 939524096 MDV= 208640988 LenX= 208640988 LenY= 208564371 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.000020919 0.000000795 0.000005254 -0.000010595 0.000011791 -0.000025686 352.16849999999977 AuxInfo=1/0/N:22,23,20,21,18,19,25,26,12,13,16,17,14,15,24,10,11,4,5,3,6,8,7,9,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22,23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,22.1,23.1,24.1/rA:34OOO1O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s6s8;s7s9;;;s10s12;s11s13;s1;s2;s12s16;s13s17;s14;s15;s16s20;s17s21;s1s2s3;s4s12;s5s13;s18;s19;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000227607 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H8N2O9)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.16849999999977 0 1 AuxInfo=1/0/N:22,23,20,21,18,19,25,26,12,13,16,17,14,15,24,10,11,4,5,3,6,8,7,9,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22,23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,22.1,23.1,24.1/rA:34OOO1O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s6s8;s7s9;;;s10s12;s11s13;s1;s2;s12s16;s13s17;s14;s15;s16s20;s17s21;s1s2s3;s4s12;s5s13;s18;s19;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17595.inp" -scrdir="/scratch/" chk=000227607-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 000227607 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 16 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000111 0.000044 0.040170 0.011993 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.207526e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2040.1456079410 276 656 276 92 92 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 34 34 34 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 0 0 0 0 352.16849999999977 AuxInfo=1/0/N:22,23,20,21,18,19,25,26,12,13,16,17,14,15,24,10,11,4,5,3,6,8,7,9,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22,23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,22.1,23.1,24.1/rA:34OOO1O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s6s8;s7s9;;;s10s12;s11s13;s1;s2;s12s16;s13s17;s14;s15;s16s20;s17s21;s1s2s3;s4s12;s5s13;s18;s19;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.185825 0.000000 2.367062 2.367062 0.000000 4.931498 6.857105 7.098830 0.000000 6.857049 4.931429 7.098753 10.385171 0.000000 6.392575 8.437539 6.957637 5.604760 13.247606 0.000000 8.437505 6.392556 6.957501 13.247733 5.604768 13.874339 0.000000 6.414767 8.589054 7.650836 4.002753 13.077429 2.279768 14.569250 0.000000 8.589066 6.414794 7.650914 13.077299 4.003016 14.569459 2.279760 14.924586 0.000000 5.695965 7.834010 6.657043 4.363965 12.509339 1.289679 13.611660 1.292459 14.113339 0.000000 7.833990 5.695961 6.657002 12.509344 4.364069 13.611745 1.289677 14.113228 1.292461 13.234157 0.000000 3.685466 5.864544 5.360292 2.415276 10.232563 3.670179 12.064869 2.892552 12.266089 2.551896 11.511222 0.000000 5.864547 3.685465 5.360263 10.232625 2.415269 12.064894 3.670168 12.266112 2.892640 11.511252 2.551929 9.520540 0.000000 4.209611 6.354246 5.298473 3.738486 11.027952 2.378797 12.225462 2.389363 12.664907 1.487747 11.806022 1.426250 10.035559 0.000000 6.354231 4.209606 5.298434 11.027986 3.738507 12.225532 2.378793 12.664821 2.389384 11.806025 1.487752 10.035540 1.426257 10.364755 0.000000 1.424592 3.566461 2.951101 4.208742 8.276673 4.977968 9.624676 5.048400 9.923619 4.276901 9.111293 2.453279 7.251239 2.791991 7.647598 0.000000 3.566455 1.424592 2.951082 8.276725 4.208684 9.624731 4.977946 9.923575 5.048433 9.111309 4.276898 7.251233 2.453274 7.647609 2.791986 4.890674 0.000000 2.357070 4.503640 4.325443 2.802206 8.821665 4.794068 10.791730 4.282874 10.904008 3.814802 10.184191 1.413752 8.132860 2.426282 8.701685 1.406650 5.910124 0.000000 4.503652 2.357075 4.325423 8.821742 2.802147 10.791743 4.794049 10.904061 4.282947 10.184230 3.814822 8.132869 1.413749 8.701711 2.426284 5.910139 1.406649 6.737516 0.000000 3.770303 5.727461 4.252396 4.889808 10.593703 2.747830 11.204385 3.604155 11.828449 2.461365 10.890508 2.474981 9.332175 1.410514 9.493823 2.420143 6.888256 2.813588 8.075463 0.000000 5.727428 3.770292 4.252343 10.593721 4.889806 11.204482 2.747830 11.828265 3.604141 10.890480 2.461346 9.332139 2.474987 9.493799 1.410514 6.888225 2.420137 8.075424 2.813589 8.504099 0.000000 2.527528 4.350706 2.884324 5.099854 9.251381 4.150313 9.839789 4.802897 10.425560 3.773209 9.495363 2.873729 7.929571 2.448797 8.090709 1.415847 5.482944 2.463557 6.687497 1.407643 7.125280 0.000000 4.350671 2.527516 2.884275 9.251402 5.099820 9.839885 4.150302 10.425382 4.802899 9.495336 3.773195 7.929538 2.873730 8.090687 2.448796 5.482913 1.415843 6.687460 2.463558 7.125282 1.407641 5.737019 0.000000 1.388049 1.388052 1.243947 6.316499 6.316434 7.152011 7.151944 7.491710 7.491758 6.639229 6.639209 4.914204 4.914196 5.184512 5.184493 2.479167 2.479160 3.675176 3.675176 4.418794 4.418761 3.019596 3.019564 0.000000 4.830305 6.933020 6.747857 1.257255 10.913244 4.351464 13.264201 2.832449 13.300746 3.117334 12.628400 1.511264 10.488996 2.620475 11.142497 3.798124 8.352781 2.484729 9.078332 3.898156 10.555979 4.379748 9.170754 6.159154 0.000000 6.933023 4.830297 6.747799 10.913356 1.257254 13.264151 4.351464 13.300837 2.832624 12.628423 3.117406 10.489003 1.511264 11.142504 2.620492 8.352781 3.798110 9.078333 2.484714 10.555982 3.898166 9.170755 4.379746 6.159131 11.316080 0.000000 2.541455 4.436003 4.818738 2.427153 8.288329 5.767426 10.824573 4.973171 10.723379 4.705976 10.108516 2.162292 7.890040 3.418461 8.623721 2.178313 5.858519 1.094816 6.476499 3.908308 8.167304 3.454637 6.828620 3.928580 2.635664 8.682339 0.000000 4.436028 2.541461 4.818718 8.288438 2.427068 10.824536 5.767407 10.723523 4.973272 10.108568 4.706008 7.890063 2.162294 8.623755 3.418468 5.858543 2.178310 6.476513 1.094817 8.167341 3.908311 6.828656 3.454636 3.928583 8.682336 2.635648 6.047704 0.000000 4.689243 6.496378 4.727936 5.854005 11.415237 2.383147 11.575094 3.869242 12.368961 2.623074 11.369505 3.452755 9.998225 2.161334 10.026027 3.421270 7.545367 3.906268 8.807125 1.092990 8.935187 2.176553 7.602062 5.133541 4.776702 11.289993 5.000946 8.996488 0.000000 6.496335 4.689230 4.727875 11.415240 5.854015 11.575217 2.383165 12.368698 3.869193 11.369453 2.623039 9.998175 3.452763 10.025987 2.161335 7.545323 3.421265 8.807076 3.906270 8.935171 1.092991 7.602045 2.176551 5.133502 11.289990 4.776718 8.996447 5.000950 9.247633 0.000000 2.823491 4.167735 2.211456 6.162636 9.089986 4.793975 9.090232 5.742184 9.856066 4.636407 8.854128 3.963796 7.526265 3.438655 7.509120 2.190647 5.081944 3.453984 6.395124 2.175833 6.426265 1.090068 5.084692 2.779929 5.469243 8.863688 4.359116 6.708476 2.517956 6.789653 0.000000 4.167657 2.823453 2.211373 9.089961 6.162594 9.090341 4.793983 9.855776 5.742188 8.854053 4.636400 7.526191 3.963798 7.509056 3.438663 5.081869 2.190632 6.395048 3.453976 6.426227 2.175845 5.084650 1.090069 2.779859 8.863662 5.469239 6.708409 4.359100 6.789633 2.517975 4.299381 0.000000 5.817469 7.955177 7.591894 2.064425 12.005937 3.980384 14.238156 2.198917 14.347872 2.806537 13.643109 2.244065 11.544368 2.868031 12.158695 4.675974 9.366946 3.464858 10.136856 4.262436 11.520195 5.022259 10.124146 7.105611 1.106340 12.395372 3.726484 9.764502 4.961787 12.213979 6.099539 9.752712 0.000000 7.955119 5.817409 7.591743 12.006057 2.064421 14.237988 3.980408 14.347882 2.199371 13.643034 2.806706 11.544318 2.244057 12.158610 2.868069 9.366869 4.675918 10.136812 3.464801 11.520081 4.262446 10.124033 5.022230 7.105515 12.395344 1.106338 9.764493 3.726413 12.213843 4.961817 9.752601 6.099509 13.469409 0.000000 C15H8N2O9 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 0 0 0 0 352.16849999999977 AuxInfo=1/0/N:22,23,20,21,18,19,25,26,12,13,16,17,14,15,24,10,11,4,5,3,6,8,7,9,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22,23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,22.1,23.1,24.1/rA:34OOO1O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s6s8;s7s9;;;s10s12;s11s13;s1;s2;s12s16;s13s17;s14;s15;s16s20;s17s21;s1s2s3;s4s12;s5s13;s18;s19;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5923561 0.0585859 0.0534498 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= 14878 NPrTT= 79176 LenC2= 10633 LenP2D= 33644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.31D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 247 247 248 248 248 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1360.35285166131 -1358.88065417323 1.472197488084 -1359.45427427526 -0.573620102028 -1356.16283918336 3.291435091893 -1361.00600689701 -4.843167713644 -1360.82344931484 0.182557582165 -1360.91192274499 -0.088473430151 -1361.08123257690 -0.169309831902 -1361.08877340575 -0.007540828854 -1361.08932414535 -0.000550739596 -1361.08948009322 -0.000155947870 -1361.08949005759 -0.000009964368 -1361.08941876538 0.000071292202 -1361.08941491716 0.000003848223 -1361.08941383536 0.000001081800 -1361.08942043940 -0.000006604041 -1361.08942355510 -0.000003115701 -1361.08942359780 -0.000000042701 -1361.08942359893 -0.000000001132 -1361.08942359885 0.000000000083 -1361.08942359901 -0.000000000160 -1361.08942359901 0.000000000000 -1361.08942360 22 1.355336596456e+03 -7.265227739999e+03 2.508656112003e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250906 IEndB= 250906 NGot= 402653184 MDV= 402495371 LenX= 402495371 LenY= 402418754 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 580000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 1.03D+03 1.76D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 1.02D+03 5.34D+00. 102 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 2.81D+00 1.53D-01. 102 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 2.97D-03 7.54D-03. 100 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 8.81D-07 9.75D-05. 35 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 1.87D-10 8.75D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 3.29D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 546 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 402.090 -0.002 245.980 0.001 6.494 81.625 672.784 -0.012 697.115 0.004 56.379 138.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3829.200S Sun Jan 7 17:43:20 2018 -18.88521 -18.88520 -18.83319 -18.82900 -18.82899 -18.82869 -18.82868 -18.79826 -18.79826 -14.24023 -14.24023 -10.14378 -10.04084 -10.04083 -10.01920 -10.01919 -10.01523 -10.01523 -9.98550 -9.98550 -9.97512 -9.97512 -9.97297 -9.97296 -9.96945 -9.96945 -1.13861 -1.13860 -1.11781 -1.04388 -1.01690 -0.98957 -0.98956 -0.98308 -0.98308 -0.86055 -0.85607 -0.79489 -0.77666 -0.75523 -0.75495 -0.72308 -0.68776 -0.64356 -0.64107 -0.63651 -0.59878 -0.58790 -0.58761 -0.54854 -0.53349 -0.51968 -0.51879 -0.51172 -0.50623 -0.49917 -0.49385 -0.49037 -0.48317 -0.46486 -0.46103 -0.45665 -0.44785 -0.44420 -0.44313 -0.42938 -0.42880 -0.42854 -0.40794 -0.40531 -0.40369 -0.39323 -0.38905 -0.38328 -0.37524 -0.37460 -0.36667 -0.35351 -0.34861 -0.30243 -0.29725 -0.29724 -0.29249 -0.29129 -0.28834 -0.28322 -0.28304 -0.27873 -0.26547 -0.26370 -0.23805 -0.23782 -0.17196 -0.16903 -0.13663 -0.13652 -0.10737 -0.08450 -0.07623 -0.05391 -0.04728 -0.02138 0.02485 0.02546 0.04705 0.05425 0.05429 0.06807 0.08604 0.08747 0.09489 0.09776 0.11427 0.11794 0.12038 0.12121 0.13427 0.13619 0.14303 0.15492 0.15957 0.16772 0.17897 0.18493 0.18497 0.18935 0.19249 0.21257 0.21642 0.21778 0.21951 0.22916 0.23368 0.23371 0.24739 0.24793 0.25723 0.25768 0.26598 0.27346 0.27546 0.28595 0.29825 0.30397 0.30492 0.30921 0.31846 0.31994 0.32152 0.32560 0.33096 0.33290 0.34732 0.34826 0.35015 0.35824 0.36695 0.36988 0.37073 0.38504 0.38989 0.39389 0.41347 0.42055 0.42077 0.42965 0.42997 0.43688 0.44850 0.45212 0.45227 0.45820 0.49127 0.49149 0.52165 0.52332 0.53649 0.53725 0.54367 0.54902 0.55827 0.55960 0.56198 0.57361 0.58580 0.59528 0.61185 0.61212 0.61658 0.62002 0.62968 0.63817 0.67383 0.67567 0.68135 0.68624 0.69150 0.69265 0.69677 0.70925 0.72421 0.72615 0.74233 0.77471 0.77664 0.78538 0.78708 0.80891 0.81293 0.82746 0.84487 0.85075 0.85762 0.86529 0.86623 0.87977 0.88794 0.89855 0.93428 0.94087 0.95763 0.95955 0.98884 1.00889 1.03930 1.05194 1.06189 1.06328 1.09303 1.12897 1.18124 1.19323 1.19407 1.23782 1.26140 1.27499 1.30985 1.31295 1.38302 1.41349 1.46618 1.50862 1.50978 1.60284 1.63293 1.63575 1.64055 1.69895 1.69897 1.72819 22.18798 22.22472 22.29914 22.45134 22.45423 22.49831 22.50224 22.52402 22.52562 22.61501 22.61723 22.65499 22.65705 22.71646 22.72003 31.30890 31.31121 41.41447 41.41892 41.42987 41.44952 41.48424 41.48775 41.48820 41.51838 41.51844 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 31 32 33 34 O O O O O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H -0.241670 -0.241672 -0.233654 -0.188535 -0.188533 -0.185631 -0.185631 -0.200583 -0.200567 0.017010 0.016992 0.262259 0.262232 0.274911 0.274922 0.372886 0.372888 -0.511867 -0.511866 -0.334252 -0.334254 -0.279298 -0.279300 0.265140 -0.167248 -0.167177 0.319295 0.319299 0.292802 0.292798 0.314373 0.314375 0.239807 0.239751 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 22 23 24 25 26 O O O O O O O O O N N C C C C C C C C C C C C C C C -0.241670 -0.241672 -0.233654 -0.188535 -0.188533 -0.185631 -0.185631 -0.200583 -0.200567 0.017010 0.016992 0.262259 0.262232 0.274911 0.274922 0.372886 0.372888 -0.192572 -0.192567 -0.041450 -0.041457 0.035076 0.035076 0.265140 0.072559 0.072574 0.00000 3.13978965e-05 -1.40109835e+00 -3.52968082e-01 4.02089884e+02 -2.10549260e-03 2.45979681e+02 8.49607871e-04 6.49426105e+00 8.16249604e+01 -3.7110 0.0005 0.0006 0.0012 2.8884 9.6597 12.4481 18.0874 38.2136 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4021 18.0406 38.2123 42.5280 47.7463 49.8954 54.4398 79.5284 81.0275 99.3047 118.9731 123.1043 141.6536 181.8940 186.4736 204.5940 247.6817 253.6554 267.3003 302.0298 308.2033 321.1646 370.7523 376.7601 390.3682 403.8612 425.8264 446.2976 446.7241 527.2941 533.9473 564.9982 574.8990 576.3379 629.9684 640.2539 659.4373 661.7516 666.6357 668.7024 686.3333 710.7674 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