Gaussian 09 GINC-KIMIK2027 CBGUSER 000139369 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 214.1552999999999 0 1 AuxInfo=1/0/N:17,16,14,15,11,12,13,8,10,6,5,4,9,7,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s4;s2s3s5;s4;s1s6;s9;s8s10;s5;s5;s12;s13;s14s15;s1;s3;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27428.inp" -scrdir="/scratch/" chk=000139369.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000139369 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 3 4 4 5 5 5 6 6 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 17 9 17 7 4 7 18 6 8 7 12 13 9 19 11 20 10 11 21 22 14 23 15 24 16 25 16 26 27 28 29 30 1.361 1.4467 1.2418 1.4165 1.4018 1.0163 1.3844 1.3843 1.4541 1.3951 1.395 1.395 1.0869 1.3948 1.0795 1.3949 1.3949 1.0848 1.0863 1.3948 1.0869 1.395 1.0858 1.3948 1.0861 1.395 1.0861 1.0861 1.0945 1.0945 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 7 3 3 6 7 7 12 4 4 9 2 2 3 4 4 11 1 1 6 9 9 11 8 8 10 5 5 14 5 5 15 12 12 16 13 13 16 14 14 15 1 1 1 28 28 29 1 3 3 3 4 4 4 5 5 5 6 6 6 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 17 17 17 17 7 18 18 6 8 8 12 13 13 9 19 19 3 5 5 11 20 20 6 10 10 11 21 21 10 22 22 14 23 23 15 24 24 16 25 25 16 26 26 15 27 27 28 29 30 29 30 30 119.2441 128.5119 113.3041 118.1368 119.2278 119.2415 121.5307 119.9984 120.0074 119.9942 119.2323 121.0428 119.7249 125.0247 119.0731 115.8913 119.2387 125.2176 115.5437 120.012 119.9937 119.9942 120.0042 123.252 116.7438 119.9998 120.0305 119.9697 120.0037 121.1814 118.8142 119.996 122.6965 117.2641 120.0035 120.009 119.9874 119.9991 120.0402 119.9585 120.0035 120.0035 119.9929 110.7726 110.7771 107.1349 112.1769 107.8794 107.8813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 9 9 9 7 7 18 18 4 4 18 18 3 3 8 8 3 3 6 6 12 12 13 13 7 7 13 13 7 7 12 12 4 4 19 19 4 4 20 20 1 1 6 6 9 9 21 21 5 5 23 23 5 5 24 24 12 12 25 25 13 13 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 9 9 17 17 17 4 4 4 4 7 7 7 7 6 6 6 6 8 8 8 8 7 7 7 7 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 10 28 29 30 6 8 6 8 2 5 2 5 9 19 9 19 11 20 11 20 2 3 2 3 14 23 14 23 15 24 15 24 1 10 1 10 10 22 10 22 11 21 11 21 8 22 8 22 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 27 -179.9899 0.0007 62.5762 -62.573 179.9992 179.9162 -0.0055 -2.6582 177.42 0.0002 -178.7823 -177.3185 3.8991 -179.9218 0.0331 -0.0019 179.953 179.9218 -0.0857 0.0019 179.9944 28.1646 -152.9762 -151.8547 27.0045 179.9944 0.3005 0.0137 -179.6801 -179.9872 2.4763 -0.0066 -177.5431 179.9843 -0.0064 0.0287 -179.9619 0.0064 179.9935 -179.9868 0.0002 -179.976 0.015 0.0147 -179.9944 -0.0147 179.9983 179.9938 0.0068 -0.0151 -179.9518 179.686 -0.2508 0.0009 -179.4604 177.6686 -1.7926 0.0093 179.8941 179.9461 -0.1691 -0.0022 -179.887 179.4595 -0.4254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 180 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= 8256 NPrTT= 42591 LenC2= 7111 LenP2D= 23431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.22D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00329 0.01074 0.01474 0.01577 0.01652 0.01958 0.02035 0.02147 0.02154 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02161 0.02163 0.02164 0.02182 0.02189 0.02208 0.02221 0.02241 0.02285 0.04686 0.09881 0.10606 0.13499 0.15269 0.15586 0.15995 0.15999 0.16000 0.16000 0.16000 0.16004 0.16007 0.16042 0.16086 0.16378 0.21377 0.21852 0.22026 0.22092 0.22988 0.23171 0.23747 0.23893 0.24506 0.25193 0.25860 0.30131 0.33881 0.34300 0.34457 0.34995 0.35170 0.35202 0.35258 0.35269 0.35291 0.35304 0.35374 0.35804 0.36293 0.38381 0.39820 0.41995 0.42225 0.42508 0.43026 0.44265 0.44738 0.45218 0.46252 0.46488 0.46540 0.46642 0.47380 0.48323 0.51799 0.53233 0.59964 0.86341 RFO step: Lambda=-1.10195434D-07. 1 2 3 0.00210341 0.00000219 0.00000000 0.00000125 0.00000019 0.00000019 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 A48 A49 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 2.65593 2.76751 2.40010 2.69079 2.63910 1.93149 2.67611 2.69005 2.85341 2.68090 2.68472 2.66922 2.07182 2.66129 2.06003 2.67762 2.67226 2.06619 2.07070 2.66397 2.06886 2.66896 2.07384 2.67459 2.06999 2.67209 2.07012 2.07040 2.09269 2.09270 2.07863 2.04796 2.24776 2.00725 2.02720 2.03894 2.14919 2.09506 2.04370 2.15984 2.07919 2.09846 2.12181 2.06291 2.15704 2.11863 2.00739 2.06985 2.08867 2.12464 2.00408 2.17615 2.10295 2.06654 2.12100 2.09564 2.13350 2.07353 2.07615 2.10319 2.06046 2.11950 2.10007 2.11244 2.06960 2.09636 2.09199 2.09483 2.09705 2.09094 2.09512 2.09025 2.09765 2.09522 1.94328 1.94330 1.83469 1.91226 1.91444 1.91445 3.14027 -0.00273 1.07067 -1.06898 -3.14075 -3.12748 0.01708 -0.03562 3.10894 0.06357 -3.09531 -3.02781 0.09650 -3.13763 0.00280 0.00109 3.14152 3.13575 -0.01268 -0.00278 3.13198 0.37484 -2.74989 -2.73421 0.42425 -3.13390 -0.00067 -0.02329 3.10994 3.12770 0.03663 0.01928 -3.07179 3.14145 0.00120 0.00098 -3.13927 0.00228 -3.14141 -3.13233 0.00717 3.14136 0.00097 -0.00171 3.14108 -0.00004 -3.13954 3.14036 0.00086 0.00946 -3.13472 -3.12348 0.01552 -0.00148 -3.13002 3.09082 -0.03772 0.00860 3.13830 -3.13039 -0.00070 -0.01257 3.14091 3.11594 -0.01377 -0.00007 -0.00003 -0.00001 -0.00003 -0.00003 -0.00003 0.00004 -0.00003 0.00006 -0.00001 -0.00001 -0.00003 0.00000 -0.00004 0.00000 0.00008 -0.00011 -0.00002 0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00007 -0.00004 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00005 0.00000 -0.00004 0.00004 0.00002 0.00001 -0.00004 0.00001 -0.00003 0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00021 -0.00011 0.00008 0.00000 -0.00010 -0.00006 0.00014 -0.00008 0.00023 0.00001 -0.00002 -0.00001 0.00001 -0.00004 -0.00001 0.00016 -0.00020 -0.00003 0.00005 0.00001 0.00002 -0.00008 0.00004 -0.00005 0.00001 0.00001 0.00001 -0.00001 0.00009 0.00009 -0.00005 0.00014 -0.00019 0.00007 0.00013 -0.00017 0.00020 -0.00003 -0.00024 0.00036 -0.00012 0.00009 -0.00004 -0.00005 -0.00009 -0.00007 0.00016 -0.00007 -0.00017 0.00024 -0.00003 0.00019 -0.00016 0.00002 -0.00018 0.00016 0.00015 -0.00013 -0.00002 0.00010 -0.00016 0.00006 0.00003 0.00007 -0.00010 -0.00001 -0.00009 0.00010 0.00009 -0.00013 0.00005 -0.00009 0.00007 0.00002 0.00009 0.00011 0.00007 -0.00033 0.00004 0.00004 0.00005 0.00004 -0.00015 0.00014 0.00000 -0.00030 -0.00022 -0.00014 -0.00006 0.00001 -0.00015 -0.00014 -0.00030 0.00007 -0.00005 -0.00001 -0.00012 -0.00004 -0.00002 0.00005 0.00007 -0.00215 -0.00199 -0.00232 -0.00216 0.00000 -0.00018 0.00017 -0.00001 0.00003 0.00001 -0.00014 -0.00016 -0.00007 -0.00006 0.00004 0.00005 -0.00001 -0.00008 -0.00003 -0.00009 0.00010 0.00008 0.00010 0.00007 -0.00006 0.00001 -0.00004 0.00003 -0.00011 -0.00004 0.00008 0.00015 0.00005 0.00001 0.00008 0.00004 0.00002 0.00010 -0.00005 0.00003 0.00001 -0.00007 0.00005 -0.00003 -0.00006 -0.00006 -0.00005 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00005 -0.00001 0.00000 0.00001 0.00006 -0.00008 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00005 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00014 0.00004 -0.00009 0.00006 0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00005 0.00000 -0.00004 0.00004 0.00001 -0.00014 0.00013 0.00001 -0.00005 0.00004 0.00018 -0.00016 -0.00002 0.00003 -0.00008 0.00005 -0.00002 -0.00002 0.00005 -0.00005 -0.00003 0.00008 -0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00006 -0.00002 0.00005 0.00002 -0.00007 -0.00003 -0.00003 0.00009 -0.00002 0.00000 -0.00001 0.00004 0.00001 -0.00009 -0.00002 -0.00005 -0.00021 -0.00035 -0.00009 -0.00023 0.00011 0.00017 -0.00001 0.00005 -0.00007 -0.00007 0.00006 0.00007 0.00006 0.00009 -0.00008 -0.00005 -0.00049 -0.00056 -0.00045 -0.00051 -0.00019 0.00007 -0.00024 0.00003 0.00016 0.00001 0.00020 0.00005 0.00001 0.00004 0.00001 0.00004 0.00000 0.00009 -0.00003 0.00006 -0.00008 0.00001 -0.00012 -0.00002 0.00010 0.00001 0.00000 -0.00009 0.00017 0.00015 -0.00011 -0.00012 -0.00010 -0.00003 0.00005 0.00011 -0.00006 -0.00009 -0.00005 -0.00008 0.00002 0.00005 -0.00004 -0.00001 -0.00027 -0.00018 0.00003 -0.00003 -0.00013 -0.00007 0.00013 -0.00009 0.00023 0.00000 -0.00001 -0.00006 0.00001 -0.00004 0.00000 0.00022 -0.00027 -0.00003 0.00004 -0.00002 0.00000 -0.00009 0.00000 -0.00006 -0.00001 -0.00003 0.00000 -0.00003 0.00007 0.00007 -0.00007 0.00027 -0.00015 -0.00002 0.00019 -0.00015 0.00018 -0.00003 -0.00027 0.00034 -0.00006 0.00009 -0.00008 -0.00001 -0.00008 -0.00021 0.00029 -0.00006 -0.00022 0.00028 0.00015 0.00003 -0.00018 0.00005 -0.00026 0.00021 0.00013 -0.00015 0.00002 0.00004 -0.00019 0.00014 0.00001 0.00012 -0.00012 -0.00001 -0.00010 0.00010 0.00005 -0.00008 0.00002 -0.00003 0.00009 -0.00005 0.00007 0.00008 0.00016 -0.00036 0.00004 0.00003 0.00009 0.00005 -0.00024 0.00012 -0.00006 -0.00051 -0.00057 -0.00023 -0.00029 0.00012 0.00002 -0.00015 -0.00025 -0.00001 -0.00012 0.00005 -0.00006 0.00002 0.00008 -0.00004 0.00001 -0.00264 -0.00255 -0.00277 -0.00267 -0.00019 -0.00011 -0.00007 0.00002 0.00018 0.00002 0.00006 -0.00011 -0.00006 -0.00002 0.00005 0.00009 -0.00001 0.00002 -0.00006 -0.00003 0.00002 0.00009 -0.00002 0.00005 0.00004 0.00001 -0.00004 -0.00006 0.00006 0.00011 -0.00002 0.00003 -0.00005 -0.00002 0.00013 0.00015 -0.00004 0.00001 -0.00010 -0.00004 0.00004 -0.00002 0.00001 -0.00004 2.65566 2.76733 2.40013 2.69077 2.63897 1.93142 2.67624 2.68997 2.85365 2.68090 2.68471 2.66916 2.07182 2.66125 2.06003 2.67784 2.67199 2.06616 2.07074 2.66395 2.06886 2.66887 2.07383 2.67453 2.06998 2.67206 2.07012 2.07037 2.09276 2.09277 2.07856 2.04823 2.24761 2.00723 2.02739 2.03879 2.14937 2.09503 2.04342 2.16019 2.07913 2.09856 2.12173 2.06289 2.15696 2.11842 2.00768 2.06979 2.08845 2.12492 2.00423 2.17618 2.10278 2.06659 2.12074 2.09585 2.13363 2.07338 2.07617 2.10323 2.06028 2.11965 2.10008 2.11256 2.06948 2.09636 2.09190 2.09493 2.09710 2.09086 2.09514 2.09022 2.09774 2.09517 1.94335 1.94338 1.83485 1.91191 1.91449 1.91448 3.14036 -0.00268 1.07044 -1.06886 -3.14081 -3.12799 0.01651 -0.03586 3.10864 0.06369 -3.09529 -3.02796 0.09625 -3.13764 0.00268 0.00114 3.14146 3.13578 -0.01260 -0.00281 3.13199 0.37219 -2.75244 -2.73698 0.42158 -3.13409 -0.00078 -0.02335 3.10996 3.12788 0.03664 0.01934 -3.07190 3.14139 0.00118 0.00103 -3.13918 0.00227 -3.14139 -3.13239 0.00714 3.14138 0.00107 -0.00174 3.14114 -0.00001 -3.13953 3.14033 0.00080 0.00952 -3.13461 -3.12351 0.01555 -0.00153 -3.13004 3.09094 -0.03757 0.00856 3.13830 -3.13049 -0.00075 -0.01253 3.14090 3.11595 -0.01381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000021 0.008900 0.002104 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.256004e-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 1 1 2 3 3 3 4 4 5 5 5 6 6 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 17 9 17 7 4 7 18 6 8 7 12 13 9 19 11 20 10 11 21 22 14 23 15 24 16 25 16 26 27 28 29 30 1.4055 1.4645 1.2701 1.4239 1.3966 1.0221 1.4161 1.4235 1.51 1.4187 1.4207 1.4125 1.0964 1.4083 1.0901 1.4169 1.4141 1.0934 1.0958 1.4097 1.0948 1.4124 1.0974 1.4153 1.0954 1.414 1.0955 1.0956 1.1074 1.1074 1.1 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 4 7 3 3 6 7 7 12 4 4 9 2 2 3 4 4 11 1 1 6 9 9 11 8 8 10 5 5 14 5 5 15 12 12 16 13 13 16 14 14 15 1 1 1 28 28 29 1 3 3 3 4 4 4 5 5 5 6 6 6 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 17 17 17 17 7 18 18 6 8 8 12 13 13 9 19 19 3 5 5 11 20 20 6 10 10 11 21 21 10 22 22 14 23 23 15 24 24 16 25 25 16 26 26 15 27 27 28 29 30 29 30 30 117.3394 128.7872 115.0068 116.1502 116.8224 123.1396 120.0378 117.0953 123.7499 119.129 120.2331 121.5709 118.196 123.5891 121.3884 115.0149 118.5938 119.6719 121.7331 114.8253 124.6844 120.4902 118.4041 121.5245 120.0713 122.2407 118.8046 118.9546 120.5036 118.0559 121.4387 120.325 121.0339 118.5795 120.1129 119.8622 120.0248 120.1522 119.8022 120.0414 119.7626 120.1866 120.0473 111.342 111.3427 105.1198 109.5646 109.6895 109.6898 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 9 9 9 7 7 18 18 4 4 18 18 3 3 8 8 3 3 6 6 12 12 13 13 7 7 13 13 7 7 12 12 4 4 19 19 4 4 20 20 1 1 6 6 9 9 21 21 5 5 23 23 5 5 24 24 12 12 25 25 13 13 26 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 9 9 17 17 17 4 4 4 4 7 7 7 7 6 6 6 6 8 8 8 8 7 7 7 7 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 10 28 29 30 6 8 6 8 2 5 2 5 9 19 9 19 11 20 11 20 2 3 2 3 14 23 14 23 15 24 15 24 1 10 1 10 10 22 10 22 11 21 11 21 8 22 8 22 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 179.9241 -0.1564 61.3451 -61.248 -179.9519 -179.1915 0.9788 -2.0412 178.1291 3.6422 -177.348 -173.4807 5.5291 -179.773 0.1602 0.0624 179.9956 179.6655 -0.7263 -0.159 179.4492 21.4765 -157.5572 -156.6584 24.3078 -179.559 -0.0381 -1.3343 178.1866 179.204 2.0986 1.1048 -176.0006 179.9918 0.0686 0.0564 -179.8668 0.1304 -179.9895 -179.4694 0.4108 179.9866 0.0557 -0.0982 179.9709 -0.0025 -179.8825 179.9295 0.0495 0.5421 -179.6062 -178.9623 0.8893 -0.0849 -179.3367 177.0907 -2.1611 0.493 179.8111 -179.3584 -0.0403 -0.7199 179.9611 178.5301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1552999999999 AuxInfo=1/0/N:17,16,14,15,11,12,13,8,10,6,5,4,9,7,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s4;s2s3s5;s4;s1s6;s9;s8s10;s5;s5;s12;s13;s14s15;s1;s3;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.621098 0.000000 4.803114 2.346340 0.000000 3.642546 2.997943 1.416498 0.000000 7.193956 2.326205 2.420675 3.789229 0.000000 2.386931 4.364807 2.416214 1.384403 4.813641 0.000000 6.127621 1.241784 1.401829 2.538598 1.454086 3.755881 0.000000 4.150790 2.827978 2.416298 1.384304 4.405309 2.416048 2.967683 0.000000 1.360960 5.318814 3.690847 2.397670 6.111386 1.394994 4.932189 2.789831 0.000000 2.386639 5.232593 4.184900 2.768403 6.523306 2.416058 5.175410 2.415940 1.394911 0.000000 3.658489 4.151407 3.690750 2.397495 5.795046 2.789820 4.361815 1.394799 2.416091 1.394891 0.000000 8.441794 2.813475 3.660992 4.951940 1.395067 6.061268 2.467596 5.354379 7.314325 7.605381 6.739973 0.000000 7.196686 3.541201 2.823820 4.208161 1.394982 4.921498 2.467635 5.122006 6.293980 6.950937 6.451808 2.416183 0.000000 9.529424 4.188854 4.801906 6.167050 2.416125 7.166150 3.746564 6.690018 8.480021 8.881848 8.081483 1.394782 2.789904 0.000000 8.446376 4.708695 4.198876 5.587588 2.416121 6.232008 3.746692 6.505679 7.617624 8.328491 7.842925 2.789794 1.394970 2.416033 0.000000 9.531500 4.967322 5.017202 6.432921 2.789849 7.239040 4.243935 7.182176 8.612537 9.200469 8.564616 2.415860 2.416158 1.394763 1.394982 0.000000 1.446675 7.701785 6.093396 4.819715 8.509539 3.708080 7.354615 5.018728 2.422557 2.765559 4.160269 9.724542 8.588231 10.865613 9.861848 10.927358 0.000000 4.796229 3.222720 1.016337 2.044135 2.550617 2.510119 2.083701 3.287396 3.899574 4.680971 4.439792 3.862682 2.467350 4.787036 3.752896 4.743202 6.185688 0.000000 2.625160 4.900502 2.654129 2.156363 4.835105 1.086925 4.054948 3.402907 2.151985 3.399215 3.876736 6.134424 4.658381 7.085475 5.854501 6.966105 4.066900 2.305075 0.000000 5.227720 2.150846 2.721919 2.192086 4.162413 3.421847 2.725455 1.079523 3.867001 3.362022 2.099848 4.898041 5.106649 6.277281 6.441508 6.939397 6.049516 3.717450 4.334566 0.000000 2.683866 6.202327 5.268341 3.851975 7.593650 3.419863 6.227572 3.375928 2.186807 1.084832 2.117660 8.651412 8.032218 9.943724 9.410128 10.282505 2.453482 5.756682 4.323955 4.213266 0.000000 4.537147 4.554315 4.567915 3.384064 6.469369 3.876128 5.015540 2.154554 3.400302 2.153991 1.086308 7.282018 7.253890 8.658147 8.634659 9.258959 4.785369 5.398803 4.963042 2.404176 2.425882 0.000000 8.705724 2.587239 4.015382 5.132093 2.167437 6.354789 2.704967 5.272340 7.500360 7.608907 6.608112 1.086926 3.409004 2.142006 3.876544 3.392709 9.906325 4.427353 6.586637 4.647013 8.607877 7.011664 0.000000 6.435239 3.887799 2.571484 3.798636 2.182036 4.280084 2.731047 4.873049 5.641099 6.425388 6.103086 3.417209 1.085780 3.874291 2.124274 3.380580 7.838680 1.998311 3.897992 5.059306 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0.000000 2.100985 7.795874 6.353309 5.037780 8.758572 4.066179 7.546586 5.066542 2.754424 2.771709 4.089533 9.886243 8.975960 11.073088 10.268721 11.245812 1.094493 6.528149 4.542688 6.042059 2.273139 4.583086 9.967302 8.322509 11.966145 10.617090 12.249766 1.816622 0.000000 2.054923 8.621777 6.858036 5.672761 9.245511 4.441845 8.177087 6.016538 3.303108 3.838830 5.232662 10.493436 9.199325 11.571000 10.411873 11.534152 1.094141 6.818702 4.573493 7.067464 3.536619 5.879235 10.743044 8.389737 12.540808 10.583810 12.480724 1.769271 1.769309 0.000000 1.4513078 0.1867895 0.1673335 -9.95059 -9.94839 -9.92019 -9.91715 -9.91406 -9.91368 -9.91172 -9.91087 -9.90023 -9.89711 -9.89146 -9.88007 -0.98588 -0.96399 -0.86784 -0.79986 -0.77779 -0.71256 -0.69426 -0.69222 -0.67686 -0.63969 -0.60113 -0.56537 -0.56384 -0.55008 -0.51480 -0.50457 -0.48818 -0.45020 -0.44127 -0.43112 -0.42397 -0.41953 -0.41841 -0.40065 -0.39044 -0.38477 -0.38110 -0.37536 -0.35804 -0.35003 -0.33218 -0.33004 -0.32179 -0.31783 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0.000000 2.133454 7.942423 6.412327 5.133440 8.846945 4.085362 7.647486 5.199615 2.774701 2.873069 4.226836 10.023536 9.053904 11.216661 10.362892 11.372657 1.107410 6.545245 4.500730 6.226227 2.385456 4.753933 10.081612 8.359184 12.128525 10.697188 12.383023 1.809430 0.000000 2.048184 8.698401 6.835550 5.722923 9.204667 4.422251 8.184207 6.126247 3.329087 3.960596 5.365330 10.500074 9.133812 11.574433 10.354444 11.511194 1.099964 6.739215 4.464735 7.210002 3.685540 6.055378 10.735396 8.284997 12.564092 10.506473 12.459523 1.804738 1.804746 0.000000 1.3271460 0.1830748 0.1623892 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= 189 189 189 189 189 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 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= 8256 NPrTT= 42591 LenC2= 7074 LenP2D= 23211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.24D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -745.207521095509 -745.166198869328 0.041322226181 -745.383907954253 -0.217709084925 -745.415898126440 -0.031990172186 -745.504387890261 -0.088489763822 -745.508083533651 -0.003695643389 -745.508856065211 -0.000772531561 -745.508957940063 -0.000101874852 -745.508961133196 -0.000003193133 -745.508923372709 0.000037760487 -745.508923046990 0.000000325719 -745.508923612447 -0.000000565457 -745.508923635365 -0.000000022918 -745.508923656348 -0.000000020983 -745.508923657851 -0.000000001503 -745.508923657897 -0.000000000046 -745.508923657909 -0.000000000012 -745.508923658 17 7.429133771961e+02 -3.889212401301e+03 1.325130636587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.64259614e-01 -1.10694539e+00 -1.72378632e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004459657 -0.038097824 -0.004328562 0.010385999 0.041090765 0.001698866 0.001011261 -0.004604169 -0.001770259 -0.031648845 0.006795648 0.001499283 0.000367448 -0.014686228 -0.003034132 0.004811709 -0.022214336 -0.002599687 0.015521684 -0.016223786 0.000328009 0.014900070 0.036704260 0.004370655 0.006468728 0.015165690 0.001559995 0.010299845 0.021571477 0.002530900 0.000104226 -0.002966786 -0.000388542 -0.007957890 0.012232953 -0.005276526 -0.005288806 -0.015052585 0.004183557 -0.006170137 0.006271551 -0.003025073 -0.001481250 -0.010216541 0.003811635 -0.012114454 -0.006695788 -0.000362813 0.002081548 -0.005733121 -0.000650746 -0.006189103 -0.002962929 -0.001879434 -0.000361487 -0.006464101 -0.000727038 -0.012667633 -0.002337237 -0.000313889 0.006614897 -0.003398095 -0.000374354 0.001391206 0.005525172 0.000625817 0.005704040 0.004592730 0.000387555 0.006788262 -0.001222204 0.002912942 -0.004660746 0.003482419 -0.002282856 -0.000877262 -0.006004868 0.002255310 -0.006013036 -0.002919355 -0.000138678 0.003140192 0.006894774 0.005088823 0.003137091 0.007853510 -0.003373898 -0.001757213 -0.006380997 -0.000726856 0.041090765 0.010440332 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -745.526911410367 -745.526999503949 -0.000088093582 -745.526999411191 0.000000092758 -745.527019630301 -0.000020219110 -745.527018410620 0.000001219682 -745.527019944585 -0.000001533965 -745.527019922837 0.000000021747 -745.527019953739 -0.000000030901 -745.527019953921 -0.000000000182 -745.527019954001 -0.000000000080 -745.527019954013 -0.000000000012 -745.527019954 11 7.418135296454e+02 -3.852893666112e+03 1.307613961142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 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 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 -18.793432 -18.738416 -14.045456 -10.009582 -9.967030 -9.957296 -9.952319 -9.929737 -9.925710 -9.921047 -9.920604 -9.917645 -9.914981 -9.907484 -9.905989 -9.903998 -9.893408 -0.968790 -0.952017 -0.865787 -0.790286 -0.770959 -0.705660 -0.688371 -0.687847 -0.674499 -0.633672 -0.597522 -0.562955 -0.561226 -0.547856 -0.512109 -0.501637 -0.482422 -0.449460 -0.439753 -0.426512 -0.420117 -0.414505 -0.413662 -0.398240 -0.386738 -0.382879 -0.380227 -0.372515 -0.357464 -0.344105 -0.331255 -0.327790 -0.325209 -0.322463 -0.311654 -0.290342 -0.281962 -0.259389 -0.240711 -0.237187 -0.206767 -0.202210 -0.191097 -0.081128 -0.050874 -0.035155 -0.023580 0.013983 0.040083 0.051244 0.087738 0.090529 0.097085 0.098853 0.110038 0.121726 0.130218 0.138730 0.149977 0.151380 0.151883 0.164227 0.167019 0.171091 0.180550 0.188283 0.193836 0.204382 0.208261 0.222208 0.229779 0.235532 0.250684 0.263382 0.265819 0.272741 0.276872 0.281994 0.286273 0.296988 0.299920 0.304578 0.313422 0.327398 0.328322 0.334532 0.343717 0.348753 0.353670 0.357769 0.369766 0.374093 0.382351 0.387181 0.392321 0.396244 0.398595 0.402514 0.410555 0.415366 0.419879 0.424603 0.426919 0.440020 0.454379 0.465039 0.472929 0.480704 0.487531 0.491944 0.524510 0.532435 0.556868 0.568256 0.594103 0.611106 0.615632 0.621527 0.632634 0.644021 0.648673 0.659538 0.693504 0.709943 0.729193 0.758876 0.775973 0.787020 0.801703 0.838091 0.857708 0.860382 0.872725 0.905058 0.915937 0.926710 0.932341 0.955979 0.964237 0.991838 1.020322 1.021651 1.041572 1.043275 1.053496 1.066631 1.088678 1.096703 1.115192 1.150587 1.164544 1.200314 1.235924 1.261278 1.288726 1.324143 1.360022 1.413963 1.466626 1.485585 1.717541 1.786172 22.256485 22.318440 22.491534 22.510834 22.541355 22.546448 22.563183 22.582761 22.644202 22.654689 22.666123 22.697267 22.763211 22.777783 31.504785 41.557280 41.562806 29.116574 29.117300 22.044418 15.956983 15.957079 15.957200 15.958372 15.953855 15.954902 15.955781 15.956222 15.955767 15.954533 15.955623 15.953334 15.954846 15.954419 2.537235 2.436594 2.116295 1.510061 1.595457 1.645366 1.626751 1.627831 1.732436 1.636964 1.678345 1.486202 1.473370 1.572719 1.726579 1.267947 1.299006 1.324084 1.421767 1.523019 1.443900 1.324454 1.221179 1.352705 1.223393 1.230748 1.326878 1.434409 2.062574 1.052734 1.473101 1.179290 1.442606 1.535145 1.430115 1.605380 2.077745 1.456581 1.189158 1.330145 2.361916 1.643086 1.614283 1.671844 1.377615 1.441822 1.657278 1.964072 1.789861 1.494406 1.481272 1.235277 1.552586 1.323838 1.815649 1.156432 1.246128 1.336261 1.462740 1.374749 1.446494 1.421265 1.180095 1.940873 1.900897 1.753749 1.750790 1.041654 1.093694 1.137592 1.120224 1.259851 1.266942 1.340141 1.673007 1.664920 1.312933 1.512502 1.725505 1.705754 1.670880 1.880522 1.381707 1.484238 1.669126 1.384207 1.766617 1.535993 1.816577 1.845556 1.693907 1.393821 1.589336 1.655758 1.771534 1.722758 1.889239 1.874090 1.884297 1.597399 2.097450 2.289620 2.192920 1.876915 2.356749 1.690251 1.714771 1.755242 1.942524 1.626068 2.313466 2.526713 2.281574 2.238032 2.299568 2.550249 3.226867 2.650610 2.289525 2.000993 2.135603 2.166554 2.472465 2.834410 2.498169 2.506397 2.570499 2.624040 2.563220 2.879625 2.791245 2.740262 2.852028 2.900878 2.808567 2.808891 2.852028 2.825623 2.913877 2.944755 2.977369 2.991002 2.835205 2.526702 2.812900 2.704866 2.888340 2.752107 2.694799 2.591413 2.816429 2.743210 2.618324 2.702822 2.717774 2.741255 2.900607 3.629824 3.026728 3.163197 5.084602 5.382184 57.410720 57.409408 57.409071 57.390819 57.406073 57.405836 57.407195 57.401407 57.394130 57.390176 57.396242 57.397821 57.380964 57.382490 80.071950 105.841524 105.844443 7.418135296454D+02 PT1685.300S 2017-07-12T06:48:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 H H H H -0.261065 -0.244931 -0.490081 0.553830 0.282205 -0.613951 0.137555 -0.372113 0.404423 -0.414240 -0.248999 -0.359703 -0.385615 -0.225617 -0.247721 -0.231811 -0.548739 0.309365 0.248428 0.317277 0.246628 0.229628 0.274638 0.227749 0.238433 0.235661 0.238236 0.225788 0.225877 0.248865 0.00000 -9.95730 -9.95232 -9.92974 -9.92571 -9.92105 -9.92060 -9.91765 -9.91498 -9.90748 -9.90599 -9.90400 -9.89341 -0.96879 -0.95202 -0.86579 -0.79029 -0.77096 -0.70566 -0.68837 -0.68785 -0.67450 -0.63367 -0.59752 -0.56295 -0.56123 -0.54786 -0.51211 -0.50164 -0.48242 -0.44946 -0.43975 -0.42651 -0.42012 -0.41451 -0.41366 -0.39824 -0.38674 -0.38288 -0.38023 -0.37252 -0.35746 -0.34411 -0.33126 -0.32779 -0.32521 -0.32246 -0.31165 -0.29034 -0.28196 -0.25939 -0.24071 -0.23719 -0.20677 -0.20221 -0.19110 -0.08113 -0.05087 -0.03515 -0.02358 0.01398 0.04008 0.05124 0.08774 0.09053 0.09708 0.09885 0.11004 0.12173 0.13022 0.13873 0.14998 0.15138 0.15188 0.16423 0.16702 0.17109 0.18055 0.18828 0.19384 0.20438 0.20826 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13233 0.85937 0.94482 0.90287 0.98218 1.13430 1.31280 0.16471 0.36229 0.48155 1.13251 0.85919 0.97181 0.86705 1.32390 1.02856 1.02572 0.45022 0.21829 0.38656 1.15914 0.83110 0.82223 0.75894 0.96933 0.99409 1.15732 0.13242 0.17964 0.47337 1.17441 0.81410 0.76728 0.29782 0.81170 0.95084 0.80428 -0.12091 -0.22780 0.19818 1.17437 0.81390 0.75365 0.47479 0.90088 0.90128 0.79974 -0.06450 -0.17613 0.17196 1.17426 0.81409 0.73949 0.57929 0.90277 0.92294 0.82872 0.18163 0.18842 0.27004 1.17451 0.81400 0.78827 0.25735 0.88729 0.85890 0.74625 0.10833 0.05681 0.17598 1.17432 0.81411 0.74899 0.55591 0.93601 0.91508 0.78330 0.07308 0.13569 0.24032 1.17448 0.81401 0.77802 0.30209 0.88294 0.83635 0.80730 -0.12817 -0.04337 0.19539 1.17430 0.81417 0.74490 0.53108 0.93725 0.89145 0.81284 0.15025 0.04287 0.28687 1.17442 0.81408 0.75419 0.54665 0.91911 0.93396 0.74855 -0.04856 0.11190 0.24450 1.17441 0.81402 0.75569 0.56235 0.90683 0.94082 0.75679 0.02759 0.18855 0.21555 1.17438 0.81404 0.75068 0.55898 0.92639 0.89855 0.78654 0.14400 0.07315 0.22873 1.17442 0.81414 0.75623 0.52722 0.92950 0.90519 0.76990 0.09599 0.02166 0.22840 1.17442 0.81414 0.75567 0.52233 0.90588 0.92260 0.77578 -0.02174 0.16344 0.22498 1.17444 0.81416 0.75865 0.52554 0.93157 0.90262 0.76194 0.12703 0.02322 0.20744 1.17435 0.81432 0.74823 0.68681 0.69329 0.97630 0.96504 0.06106 0.22750 0.18908 0.49749 0.18900 0.51122 0.24546 0.50538 0.18471 0.51538 0.24276 0.51576 0.26085 0.50988 0.21536 0.51709 0.26583 0.51527 0.25125 0.51555 0.25369 0.51528 0.25111 0.51174 0.26660 0.51171 0.26633 0.51310 0.24303 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.277217 -0.263811 -0.477564 0.530105 0.250067 -0.601631 0.132310 -0.376812 0.380980 -0.385983 -0.198804 -0.342585 -0.355443 -0.222671 -0.237484 -0.226607 -0.536005 0.313503 0.243318 0.309916 0.241856 0.223396 0.274760 0.217079 0.233472 0.230764 0.233602 0.221654 0.221965 0.243869 0.00000 3.88415512e-01 -1.19066945e+00 -7.77303618e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9873 -3.0264 -0.1976 3.1895 -64.5462 -98.0593 -104.6314 6.5016 2.0842 -2.2954 24.5327 -8.9803 -15.5524 6.5016 2.0842 -2.2954 59.4752 -12.5947 1.9220 -7.9754 -17.0043 -11.2365 -3.1646 -0.1160 4.5696 12.6118 -5645.1755 -1017.2515 -159.6422 -102.3378 58.5732 41.3533 -4.5159 -15.1641 5.7419 -1284.0549 -1333.5728 -210.5972 -33.6620 -6.0875 -29.3665 0 -745.52702 4.322E-9 4.453E-5 18.2394955,-6.6766442,-11.5628512,4.8337666,1.5495577,-1.7065397 C01 [X(C14H13N1O2)] 0.3884155 -1.1906694 -0.0777304 @ 0.000010464 0.000109271 0.000014088 -0.000011860 -0.000005035 -0.000022017 -0.000000513 -0.000026393 -0.000010710 -0.000065497 0.000083619 0.000014972 -0.000065842 -0.000031707 0.000000847 0.000055280 0.000001878 -0.000001881 0.000095199 0.000000413 0.000019276 0.000066482 0.000029278 -0.000004025 -0.000002705 -0.000187611 -0.000021730 -0.000057638 0.000202201 0.000023982 0.000037139 -0.000141241 -0.000020971 -0.000017363 0.000005471 0.000002078 -0.000033763 -0.000022258 0.000004083 -0.000000823 -0.000036542 0.000012325 0.000009996 0.000033840 -0.000011966 0.000010212 0.000018939 0.000002182 -0.000057988 -0.000109140 -0.000010029 0.000008092 0.000026687 -0.000001206 -0.000001491 0.000002934 0.000006180 -0.000028789 -0.000023415 -0.000009600 -0.000012459 -0.000028014 -0.000010045 -0.000008534 0.000013944 -0.000005248 0.000014676 -0.000004225 0.000004534 -0.000001334 0.000010791 0.000000085 0.000009962 0.000000245 -0.000004005 0.000003969 0.000003033 0.000010919 0.000013183 -0.000004822 0.000006700 0.000016220 0.000028545 0.000000213 0.000016788 0.000023547 0.000004988 -0.000001065 0.000025766 0.000005981 214.1552999999999 AuxInfo=1/0/N:17,16,14,15,11,12,13,8,10,6,5,4,9,7,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s4;s2s3s5;s4;s1s6;s9;s8s10;s5;s5;s12;s13;s14s15;s1;s3;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000139369 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:17,16,14,15,11,12,13,8,10,6,5,4,9,7,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s4;s2s3s5;s4;s1s6;s9;s8s10;s5;s5;s12;s13;s14s15;s1;s3;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27308.inp" -scrdir="/scratch/" chk=000139369-Freq.chk nprocshared=8 mem=21GB #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 000139369 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000200 0.000045 0.012391 0.003394 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.167453e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1057.9391998124 196 460 196 60 60 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 0 214.1552999999999 AuxInfo=1/0/N:17,16,14,15,11,12,13,8,10,6,5,4,9,7,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s4;s2s3s5;s4;s1s6;s9;s8s10;s5;s5;s12;s13;s14s15;s1;s3;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.677829 0.000000 4.790003 2.350750 0.000000 3.690548 2.992423 1.423908 0.000000 7.176116 2.427090 2.452288 3.834817 0.000000 2.374327 4.383276 2.419235 1.416134 4.834159 0.000000 6.136077 1.270077 1.396553 2.543475 1.509960 3.763464 0.000000 4.241586 2.913561 2.504015 1.423514 4.565975 2.459679 3.078755 0.000000 1.405460 5.386304 3.725258 2.452535 6.173790 1.412492 4.983837 2.839947 0.000000 2.499900 5.358754 4.266652 2.844484 6.664961 2.456384 5.290384 2.471393 1.416932 0.000000 3.755864 4.276018 3.764332 2.434871 5.956623 2.806418 4.480886 1.408295 2.431797 1.414101 0.000000 8.463750 2.856771 3.700741 5.001554 1.418671 6.105941 2.498794 5.505540 7.402521 7.766084 6.910574 0.000000 7.182541 3.699840 2.936505 4.326167 1.420692 4.994694 2.584947 5.339115 6.393083 7.127122 6.651482 2.448100 0.000000 9.563418 4.255991 4.881576 6.252714 2.455648 7.244886 3.809349 6.867161 8.594641 9.064976 8.272627 1.409712 2.826061 0.000000 8.453965 4.863096 4.333404 5.729409 2.457499 6.339705 3.867836 6.736604 7.745308 8.526706 8.059783 2.824544 1.412351 2.447342 0.000000 9.561864 5.089830 5.138878 6.561357 2.839922 7.347727 4.348119 7.399929 8.747700 9.404480 8.781567 2.447950 2.449573 1.415330 1.414007 0.000000 1.464503 7.828303 6.124114 4.902290 8.549614 3.715643 7.422264 5.147477 2.451669 2.887559 4.299801 9.808968 8.616919 10.954435 9.904602 11.000336 0.000000 4.745086 3.223479 1.022102 2.074285 2.528381 2.517990 2.062343 3.380051 3.927885 4.755600 4.509075 3.875627 2.524285 4.846283 3.854983 4.840703 6.168920 0.000000 2.539504 4.911958 2.654076 2.198447 4.820404 1.096360 4.047510 3.463813 2.158826 3.435645 3.902410 6.154505 4.689420 7.142414 5.930146 7.049276 4.001165 2.303540 0.000000 5.330972 2.202204 2.752552 2.179714 4.290354 3.444144 2.793313 1.090123 3.930002 3.463229 2.187828 5.008162 5.285238 6.406611 6.627081 7.108529 6.218434 3.754392 4.364464 0.000000 2.797366 6.365995 5.360034 3.937725 7.754115 3.455095 6.365851 3.454006 2.196196 1.093383 2.178223 8.838780 8.213429 10.148404 9.611467 10.497710 2.591790 5.831099 4.344912 4.358036 0.000000 4.657215 4.711319 4.657595 3.425791 6.669759 3.902187 5.163608 2.161268 3.423414 2.168109 1.095769 7.491269 7.486820 8.884641 8.882973 9.508980 4.959146 5.483624 4.998148 2.509854 2.492482 0.000000 8.694924 2.508067 3.978627 5.100953 2.161527 6.336770 2.648461 5.334835 7.530769 7.706822 6.708718 1.094794 3.429540 2.189940 3.918925 3.449462 9.965606 4.383001 6.554284 4.668707 8.742362 7.153613 0.000000 6.391152 4.052031 2.686915 3.920681 2.197793 4.344591 2.843153 5.084261 5.722828 6.581815 6.285102 3.451305 1.097428 3.922265 2.163795 3.433223 7.829380 2.055914 3.915699 5.233429 7.643668 7.199583 4.344667 0.000000 10.545529 4.909657 5.832074 7.161095 3.446099 8.213113 4.672292 7.659156 9.536544 9.930480 9.060144 2.173690 3.921446 1.095393 3.440710 2.180493 11.917394 5.866572 8.158616 7.099078 11.001694 9.595384 2.526247 5.017505 0.000000 8.702751 5.824213 5.004731 6.336399 3.448127 6.755307 4.756343 7.449843 8.143452 9.044449 8.712312 3.919867 2.175472 3.441005 1.095460 2.179536 10.156976 4.371946 6.200457 7.448658 10.109336 9.591705 5.014104 2.482084 4.347408 0.000000 10.542136 6.159749 6.211697 7.635149 3.935528 8.373026 5.443552 8.494260 9.779777 10.475445 9.873622 3.441100 3.441938 2.182407 2.179721 1.095607 11.991334 5.857760 8.012644 8.199861 11.568378 10.604438 4.359045 4.333601 2.514328 2.511044 0.000000 2.133441 7.965926 6.412403 5.134735 8.835307 4.086544 7.651205 5.201139 2.775377 2.872389 4.227103 10.101544 8.929645 11.279768 10.246453 11.348476 1.107405 6.553637 4.501550 6.230368 2.383301 4.754305 10.230283 8.125373 12.244334 10.508239 12.355593 0.000000 2.133454 7.942422 6.412327 5.133440 8.846944 4.085362 7.647486 5.199615 2.774701 2.873069 4.226836 10.023536 9.053904 11.216661 10.362893 11.372657 1.107410 6.545244 4.500730 6.226226 2.385455 4.753933 10.081612 8.359183 12.128524 10.697188 12.383023 1.809430 0.000000 2.048184 8.698401 6.835550 5.722923 9.204667 4.422251 8.184208 6.126247 3.329088 3.960596 5.365331 10.500074 9.133813 11.574434 10.354444 11.511194 1.099964 6.739215 4.464735 7.210002 3.685541 6.055379 10.735396 8.284998 12.564092 10.506473 12.459523 1.804738 1.804746 0.000000 C14H13NO2 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 0 214.1552999999999 AuxInfo=1/0/N:17,16,14,15,11,12,13,8,10,6,5,4,9,7,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s4;s2s3s5;s4;s1s6;s9;s8s10;s5;s5;s12;s13;s14s15;s1;s3;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3271461 0.1830748 0.1623892 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= 8256 NPrTT= 42591 LenC2= 7074 LenP2D= 23211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.24D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -745.239963324771 -745.320606421057 -0.080643096285 -745.370199225621 -0.049592804565 -745.020463905159 0.349735320463 -745.502653653757 -0.482189748599 -745.523929480852 -0.021275827095 -745.526873441137 -0.002943960285 -745.526974671018 -0.000101229881 -745.526994180788 -0.000019509770 -745.527016439838 -0.000022259050 -745.527016342450 0.000000097388 -745.527016633204 -0.000000290755 -745.527016673344 -0.000000040139 -745.527016697734 -0.000000024390 -745.527016699915 -0.000000002181 -745.527016700016 -0.000000000101 -745.527016700045 -0.000000000029 -745.527016700 17 7.418135450323e+02 -3.852893780742e+03 1.307614019198e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329985. IVT= 136926 IEndB= 136926 NGot= 2818572288 MDV= 2632064892 LenX= 2632064892 LenY= 2632026035 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= 19306 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= 2818571788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202057. 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= 19306 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= 8.77D-15 1.08D-09 XBig12= 5.96D+02 1.03D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.77D-15 1.08D-09 XBig12= 1.28D+02 2.17D+00. 90 vectors produced by pass 2 Test12= 8.77D-15 1.08D-09 XBig12= 6.14D-01 1.04D-01. 90 vectors produced by pass 3 Test12= 8.77D-15 1.08D-09 XBig12= 2.69D-04 1.32D-03. 70 vectors produced by pass 4 Test12= 8.77D-15 1.08D-09 XBig12= 5.37D-08 1.81D-05. 11 vectors produced by pass 5 Test12= 8.77D-15 1.08D-09 XBig12= 4.86D-12 1.89D-07. 2 vectors produced by pass 6 Test12= 8.77D-15 1.08D-09 XBig12= 1.30D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 443 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.880 -1.515 167.619 6.036 4.574 74.499 463.253 9.983 380.803 15.779 11.043 115.958 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1180.600S 2017-07-12T06:50:53.000+02:00 -18.79343 -18.73841 -14.04546 -10.00958 -9.96703 -9.95730 -9.95232 -9.92974 -9.92571 -9.92105 -9.92060 -9.91765 -9.91498 -9.90748 -9.90599 -9.90400 -9.89341 -0.96879 -0.95202 -0.86579 -0.79029 -0.77096 -0.70566 -0.68837 -0.68785 -0.67450 -0.63367 -0.59752 -0.56295 -0.56123 -0.54786 -0.51211 -0.50164 -0.48242 -0.44946 -0.43975 -0.42651 -0.42012 -0.41451 -0.41366 -0.39824 -0.38674 -0.38288 -0.38023 -0.37252 -0.35746 -0.34410 -0.33125 -0.32779 -0.32521 -0.32246 -0.31165 -0.29034 -0.28196 -0.25939 -0.24071 -0.23719 -0.20677 -0.20221 -0.19110 -0.08113 -0.05087 -0.03515 -0.02358 0.01398 0.04008 0.05124 0.08774 0.09053 0.09708 0.09885 0.11004 0.12173 0.13022 0.13873 0.14998 0.15138 0.15189 0.16423 0.16702 0.17109 0.18055 0.18828 0.19384 0.20438 0.20826 0.22221 0.22978 0.23553 0.25068 0.26338 0.26582 0.27274 0.27688 0.28200 0.28627 0.29699 0.29992 0.30458 0.31343 0.32740 0.32832 0.33453 0.34372 0.34875 0.35367 0.35777 0.36977 0.37409 0.38235 0.38718 0.39232 0.39624 0.39860 0.40251 0.41056 0.41536 0.41988 0.42460 0.42692 0.44002 0.45438 0.46504 0.47293 0.48070 0.48753 0.49194 0.52451 0.53244 0.55687 0.56826 0.59411 0.61111 0.61563 0.62153 0.63263 0.64402 0.64867 0.65954 0.69350 0.70994 0.72919 0.75888 0.77598 0.78702 0.80171 0.83810 0.85771 0.86038 0.87273 0.90506 0.91594 0.92671 0.93234 0.95598 0.96424 0.99184 1.02032 1.02165 1.04157 1.04328 1.05350 1.06663 1.08868 1.09670 1.11520 1.15059 1.16454 1.20031 1.23593 1.26128 1.28873 1.32415 1.36002 1.41396 1.46663 1.48559 1.71754 1.78617 22.25649 22.31844 22.49153 22.51083 22.54136 22.54645 22.56318 22.58276 22.64420 22.65469 22.66612 22.69727 22.76321 22.77778 31.50478 41.55728 41.56281 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.277218 -0.263817 -0.477565 0.530121 0.250061 -0.601620 0.132319 -0.376826 0.380986 -0.385991 -0.198798 -0.342581 -0.355438 -0.222676 -0.237484 -0.226605 -0.535996 0.313503 0.243311 0.309912 0.241858 0.223393 0.274756 0.217078 0.233473 0.230764 0.233601 0.221651 0.221964 0.243866 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 O O N C C C C C C C C C C C C C C -0.277218 -0.263817 -0.164062 0.530121 0.250061 -0.358310 0.132319 -0.066914 0.380986 -0.144134 0.024594 -0.067825 -0.138359 0.010797 -0.006720 0.006996 0.151484 0.00000 -3.89156424e-01 -1.18919733e+00 9.45710182e-02 2.86879700e+02 -1.51475005e+00 1.67619434e+02 6.03619519e+00 4.57350651e+00 7.44994927e+01 -5.2324 -5.0334 0.0001 0.0006 0.0007 5.5947 27.5498 41.8629 58.8886 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4410 41.7436 58.8752 76.2582 102.1933 158.5810 185.4524 204.1876 225.1143 257.3847 266.0344 284.0332 319.2745 401.9066 413.9128 452.5630 456.4576 480.2107 542.2397 582.5272 597.9965 614.7695 652.2282 671.3383 686.4211 691.0481 703.5361 734.6967 783.4247 790.7105 852.6739 864.1403 865.8731 890.7877 892.3466 934.4337 979.8276 983.4690 984.7668 989.2913 1005.7970 1012.7104 1027.4037 1082.1765 1091.5120 1096.8615 1112.0404 1152.5598 1165.0381 1173.9779 1191.2621 1195.9059 1244.5763 1272.6087 1307.8254 1319.9299 1384.5451 1389.3747 1412.0920 1434.0159 1437.8766 1466.9662 1473.7790 1479.4683 1481.5425 1522.8541 1576.2568 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