Gaussian 09 GINC-KIMIK2079 CBGUSER 000213088 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 200.1072999999999 0 1 AuxInfo=1/0/N:15,11,12,10,8,9,13,14,7,5,6,3,4,1,2/E:(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:1.2,3.2,7.3,8.3,12.1,13.1/rA:29OOO1O1NNCCCCCC2C3C3C2HHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s7;s7;s10;s1s3s5;s2s4s6;s12;s8;s8;s9;s9;s10;s10;s11;s11;s11;s15;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7083.inp" -scrdir="/scratch/" chk=000213088.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213088 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 15 8 13 9 14 13 14 13 26 27 14 28 29 8 9 10 11 16 17 18 19 12 20 21 22 23 24 15 25 1.4595 1.3862 1.4598 1.3912 1.213 1.2113 1.3892 1.009 1.0104 1.3845 1.0078 1.0086 1.548 1.5477 1.5501 1.5317 1.1041 1.1085 1.1085 1.1027 1.4396 1.1163 1.1189 1.0944 1.0975 1.0994 1.2051 1.0318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 13 13 26 14 14 28 8 8 8 9 9 10 1 1 1 7 7 16 2 2 2 7 7 18 7 7 7 12 12 20 7 7 7 22 22 23 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 13 14 26 27 27 28 29 29 9 10 11 10 11 11 7 16 17 16 17 17 7 18 19 18 19 19 12 20 21 20 21 21 22 23 24 23 24 24 3 5 5 4 6 6 116.373 116.4371 120.2013 118.4446 116.6321 121.0971 119.3284 117.6303 107.203 109.4419 110.1077 110.4869 108.636 110.892 109.773 101.8942 110.2839 112.3945 111.7787 110.2913 106.9358 110.5535 103.7475 112.2325 113.1402 109.8544 113.4988 109.1718 109.2308 109.5576 109.8728 105.1726 112.5396 111.685 110.3535 107.8227 107.0668 107.1099 124.4042 108.6132 126.9522 124.1289 108.3563 127.5146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 10 12 10 12 12 15 12 15 15 25 15 25 4 4 4 4 -1 -1 -2 -2 180.4297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.3232 180.5161 180.4507 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 13 13 13 8 8 14 14 14 9 9 26 26 27 27 28 28 29 29 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 13 13 9 9 9 14 14 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 16 17 3 5 7 18 19 4 6 1 3 1 3 2 4 2 4 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 12 20 21 12 20 21 12 20 21 22 23 24 22 23 24 22 23 24 -102.4601 138.2353 21.1267 -5.0565 173.0556 -120.5984 1.8528 119.5727 -13.1697 166.6893 10.6249 -171.3243 165.4705 -16.4787 4.3796 -175.7675 168.1388 -12.0083 -177.8003 -65.1557 59.493 62.3435 174.9881 -60.3632 -59.7932 52.8513 177.5001 -51.6336 -173.029 61.9625 67.5521 -53.8432 -178.8518 -170.5944 68.0102 -56.9983 177.4259 -60.0516 54.4525 59.6056 -177.8719 -63.3678 -60.9084 61.6141 176.1181 -63.0504 175.5062 56.4798 54.069 -67.3744 173.5992 175.675 54.2316 -64.7948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6495 LenP2D= 21822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.19D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00177 0.00298 0.00334 0.00454 0.00489 0.01006 0.01582 0.01840 0.01878 0.01887 0.01989 0.02812 0.03147 0.04692 0.04789 0.05002 0.05143 0.05321 0.05482 0.05556 0.05585 0.05622 0.05762 0.06150 0.07012 0.07099 0.08079 0.08483 0.11443 0.11582 0.13571 0.13748 0.14554 0.14592 0.15625 0.15965 0.16000 0.16001 0.16013 0.16034 0.16048 0.16062 0.16218 0.22153 0.22672 0.23708 0.24893 0.25011 0.25092 0.25442 0.27024 0.27688 0.28012 0.29146 0.29709 0.31762 0.32019 0.32623 0.32803 0.33171 0.33317 0.33762 0.34004 0.34339 0.34647 0.37524 0.39213 0.39548 0.42844 0.45920 0.45976 0.46192 0.46262 0.46580 0.47845 0.49009 0.49488 0.87355 0.98776 1.02859 RFO step: Lambda=-4.16765126D-08. 1 2 3 0.00142370 0.00000230 0.00000000 0.00000183 0.00000002 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 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 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 2.80369 2.67038 2.80535 2.66386 2.37268 2.37224 2.60248 1.92199 1.91967 2.60366 1.92213 1.91947 2.92828 2.91541 2.96277 2.92717 2.08712 2.08424 2.08760 2.09066 2.78259 2.09180 2.09017 2.09063 2.08668 2.08540 2.33175 2.03056 2.03000 2.01070 2.10286 2.07148 2.10859 2.10490 2.06995 2.10826 1.88586 1.89900 1.93058 1.93115 1.88377 1.93306 1.93616 1.83708 1.90039 1.92462 1.93864 1.92432 1.88257 1.90354 1.90116 1.93356 1.94720 1.89519 1.99227 1.88984 1.89694 1.90422 1.90869 1.86785 1.93929 1.93529 1.92153 1.89163 1.88313 1.89143 2.18280 1.89951 2.20088 2.17082 1.90590 2.20645 3.14178 3.14281 3.15110 3.15035 -1.96577 2.23583 0.17282 0.03417 -3.10903 3.12947 -1.05255 1.01323 -0.03074 3.11595 0.02424 -3.11899 -3.14149 -0.00153 -0.01616 3.13066 3.13818 0.00181 -3.09911 -1.07088 1.06783 1.08649 3.11472 -1.02975 -1.04063 0.98760 3.12631 -1.03541 -3.11760 1.05190 1.04187 -1.04031 3.12919 -3.12368 1.07732 -1.03636 3.10870 -1.05000 0.97322 1.03938 -3.11932 -1.09611 -1.04886 1.07562 3.09884 -1.08043 3.09777 1.00477 0.97933 -1.12566 3.06453 3.09579 0.99079 -1.10220 0.00000 0.00001 -0.00001 -0.00001 0.00006 0.00005 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00006 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00004 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00007 -0.00002 -0.00003 0.00000 0.00002 0.00005 -0.00003 -0.00002 0.00000 -0.00002 -0.00003 0.00006 0.00000 0.00002 -0.00005 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00007 -0.00003 -0.00019 -0.00031 -0.00033 -0.00032 0.00007 0.00004 0.00100 0.00103 0.00108 -0.00006 0.00001 0.00005 0.00001 0.00010 0.00006 -0.00002 0.00004 0.00020 0.00027 -0.00076 -0.00069 -0.00073 -0.00072 -0.00066 -0.00070 -0.00078 -0.00072 -0.00076 0.00051 0.00045 0.00046 0.00049 0.00043 0.00044 0.00046 0.00040 0.00041 0.00028 0.00024 0.00026 0.00033 0.00029 0.00031 0.00038 0.00034 0.00036 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00006 -0.00005 -0.00006 0.00000 -0.00002 -0.00004 0.00001 0.00006 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00008 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00004 0.00002 -0.00001 0.00003 0.00002 0.00004 -0.00016 -0.00011 -0.00003 -0.00002 0.00005 -0.00003 -0.00003 0.00005 -0.00002 -0.00001 -0.00008 0.00005 0.00008 -0.00002 0.00010 -0.00011 0.00003 -0.00008 -0.00006 0.00012 0.00000 0.00017 -0.00002 0.00001 -0.00005 -0.00011 -0.00003 0.00001 -0.00005 0.00001 0.00003 0.00004 -0.00002 -0.00005 0.00000 -0.00001 0.00004 0.00004 -0.00002 0.00001 0.00001 -0.00004 0.00006 -0.00002 0.00000 -0.00011 -0.00009 -0.00056 0.00075 0.00085 0.00075 -0.00018 -0.00010 0.00153 0.00164 0.00159 0.00027 0.00040 0.00022 0.00030 -0.00002 0.00006 0.00009 0.00023 0.00071 0.00085 0.00014 0.00001 0.00008 0.00009 -0.00003 0.00003 0.00018 0.00005 0.00012 0.00038 0.00017 0.00034 0.00038 0.00017 0.00034 0.00044 0.00023 0.00039 -0.00079 -0.00079 -0.00076 -0.00079 -0.00079 -0.00076 -0.00091 -0.00091 -0.00088 -0.00046 -0.00041 -0.00043 -0.00048 -0.00043 -0.00045 -0.00038 -0.00032 -0.00034 0.00003 0.00001 -0.00004 0.00001 0.00007 0.00004 -0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00003 0.00003 0.00000 -0.00004 0.00003 -0.00001 0.00001 0.00002 0.00004 -0.00011 -0.00014 -0.00005 -0.00003 0.00007 -0.00004 -0.00004 0.00007 -0.00006 -0.00001 0.00000 0.00004 0.00004 -0.00002 0.00012 -0.00006 0.00000 -0.00009 -0.00006 0.00010 -0.00003 0.00022 -0.00002 0.00002 -0.00010 -0.00009 -0.00005 0.00000 -0.00004 0.00000 0.00004 0.00006 -0.00002 -0.00006 -0.00002 -0.00001 0.00005 0.00007 -0.00001 0.00002 -0.00002 -0.00004 0.00006 -0.00002 -0.00001 -0.00004 -0.00012 -0.00075 0.00043 0.00052 0.00044 -0.00010 -0.00007 0.00253 0.00267 0.00267 0.00021 0.00041 0.00027 0.00031 0.00008 0.00011 0.00007 0.00027 0.00092 0.00112 -0.00062 -0.00068 -0.00066 -0.00063 -0.00069 -0.00067 -0.00060 -0.00066 -0.00064 0.00089 0.00062 0.00080 0.00088 0.00061 0.00078 0.00091 0.00064 0.00081 -0.00051 -0.00055 -0.00050 -0.00046 -0.00050 -0.00045 -0.00053 -0.00057 -0.00052 -0.00046 -0.00039 -0.00043 -0.00051 -0.00044 -0.00047 -0.00044 -0.00037 -0.00041 2.80372 2.67039 2.80531 2.66387 2.37275 2.37228 2.60244 1.92199 1.91966 2.60365 1.92214 1.91946 2.92828 2.91542 2.96280 2.92715 2.08712 2.08427 2.08759 2.09068 2.78262 2.09180 2.09014 2.09066 2.08667 2.08542 2.33177 2.03060 2.02989 2.01056 2.10281 2.07145 2.10866 2.10486 2.06991 2.10833 1.88581 1.89899 1.93058 1.93119 1.88381 1.93304 1.93628 1.83701 1.90039 1.92453 1.93858 1.92442 1.88254 1.90376 1.90114 1.93358 1.94710 1.89510 1.99222 1.88984 1.89690 1.90422 1.90874 1.86791 1.93926 1.93524 1.92151 1.89162 1.88318 1.89149 2.18279 1.89953 2.20086 2.17078 1.90596 2.20643 3.14177 3.14277 3.15098 3.14960 -1.96533 2.23635 0.17326 0.03407 -3.10910 3.13200 -1.04989 1.01591 -0.03052 3.11636 0.02451 -3.11868 -3.14141 -0.00142 -0.01609 3.13093 3.13910 0.00293 -3.09973 -1.07156 1.06718 1.08586 3.11403 -1.03042 -1.04123 0.98693 3.12567 -1.03452 -3.11698 1.05270 1.04275 -1.03971 3.12996 -3.12277 1.07795 -1.03556 3.10819 -1.05054 0.97272 1.03892 -3.11982 -1.09656 -1.04939 1.07505 3.09832 -1.08089 3.09737 1.00434 0.97883 -1.12610 3.06406 3.09534 0.99042 -1.10261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000013 0.007340 0.001424 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.643407e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 15 8 13 9 14 13 14 13 26 27 14 28 29 8 9 10 11 16 17 18 19 12 20 21 22 23 24 15 25 1.4836 1.4131 1.4845 1.4097 1.2556 1.2553 1.3772 1.0171 1.0158 1.3778 1.0171 1.0157 1.5496 1.5428 1.5678 1.549 1.1045 1.1029 1.1047 1.1063 1.4725 1.1069 1.1061 1.1063 1.1042 1.1035 1.2339 1.0745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 9 13 13 26 14 14 28 8 8 8 9 9 10 1 1 1 7 7 16 2 2 2 7 7 18 7 7 7 12 12 20 7 7 7 22 22 23 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 13 14 26 27 27 28 29 29 9 10 11 10 11 11 7 16 17 16 17 17 7 18 19 18 19 19 12 20 21 20 21 21 22 23 24 23 24 24 3 5 5 4 6 6 116.3102 115.2047 120.485 118.6869 120.8135 120.6021 118.5994 120.7943 108.052 108.8045 110.6143 110.647 107.932 110.756 110.9338 105.2568 108.8841 110.2729 111.0758 110.2556 107.8634 109.0646 108.9282 110.7846 111.5666 108.5865 114.1486 108.2801 108.6867 109.1037 109.3601 107.0199 111.113 110.8841 110.0954 108.3827 107.8954 108.3709 125.0649 108.8337 126.1013 124.3791 109.1998 126.4204 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 10 12 10 12 15 12 15 25 15 4 4 4 -1 -1 -2 180.0106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0695 180.5449 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 13 13 13 8 8 14 14 14 9 9 26 26 27 27 28 28 29 29 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 13 13 9 9 9 14 14 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 7 16 17 3 5 7 18 19 4 6 1 3 1 3 2 4 2 4 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 12 20 21 12 20 21 12 20 21 22 23 24 22 23 24 22 23 -112.6301 128.1035 9.9021 1.9579 -178.1345 179.3057 -60.3069 58.0539 -1.7611 178.5305 1.389 -178.7047 -179.994 -0.0877 -0.9257 179.3734 179.8047 0.1038 -177.5661 -61.3571 61.1824 62.2512 178.4602 -59.0003 -59.6239 56.5851 179.1246 -59.3247 -178.6254 60.2695 59.695 -59.6056 179.2893 -178.9735 61.7258 -59.3792 178.1155 -60.1603 55.7613 59.552 -178.7238 -62.8022 -60.0955 61.6287 177.5503 -61.9038 177.4889 57.5692 56.1118 -64.4955 175.5847 177.3754 56.7682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1072999999999 AuxInfo=1/0/N:15,11,12,10,8,9,13,14,7,5,6,3,4,1,2/E:(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:1.2,3.2,7.3,8.3,12.1,13.1/rA:29OOO1O1NNCCCCCC2C3C3C2HHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s7;s7;s10;s1s3s5;s2s4s6;s12;s8;s8;s9;s9;s10;s10;s11;s11;s11;s15;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.109907 0.000000 2.300698 4.296821 0.000000 6.057767 2.300720 6.036829 0.000000 2.254071 5.963684 2.329716 7.709513 0.000000 5.733984 2.250628 5.005197 2.329498 7.122947 0.000000 2.460705 2.417165 3.626515 3.917972 4.383630 4.385086 0.000000 1.459458 2.735335 2.739007 4.810273 3.605677 4.564694 1.548043 0.000000 3.791766 1.459839 4.661525 2.750236 5.812015 3.593704 1.547664 2.491764 0.000000 2.949774 2.972813 3.292705 3.897085 4.166590 4.274571 1.550113 2.529176 2.545078 0.000000 2.926385 3.757593 4.693425 4.978994 4.742701 5.828152 1.531710 2.524461 2.501290 2.538186 0.000000 4.292527 3.623563 4.651577 3.684197 5.382745 4.701466 2.500971 3.832857 3.002414 1.439597 3.014026 0.000000 1.386195 4.635621 1.213042 6.469238 1.389239 5.785583 3.346584 2.418455 4.639558 3.243061 4.062088 4.613220 0.000000 5.291864 1.391151 5.095577 1.211271 6.932836 1.384517 3.467321 4.014984 2.423792 3.541331 4.769278 3.784388 5.621420 0.000000 5.455260 4.469221 5.816135 3.933954 6.467572 5.342529 3.564339 4.985626 3.794170 2.644690 3.811931 1.205138 5.783783 4.365546 0.000000 2.003288 3.160638 3.602162 5.318288 4.209755 5.139306 2.217581 1.104056 2.801255 3.510674 2.750237 4.695155 3.164464 4.541495 5.781785 0.000000 2.116748 2.367112 2.312594 4.532421 3.865475 3.788671 2.213301 1.108541 2.746360 2.799150 3.502404 4.135124 2.502741 3.541563 5.298216 1.815675 0.000000 4.655120 2.120420 5.447180 2.280735 6.543780 3.822454 2.218624 3.483144 1.108505 2.775139 2.842318 2.657280 5.444048 2.477373 3.127970 3.852105 3.747460 0.000000 4.126469 2.027862 5.283281 3.400616 6.310147 4.196881 2.225444 2.784488 1.102716 3.528338 2.763118 4.016969 5.157881 3.081796 4.744214 2.642385 3.134558 1.809717 0.000000 2.582308 3.942954 2.930264 4.999416 3.289738 5.181140 2.187554 2.760495 3.508867 1.116265 2.791204 2.096276 2.649889 4.589821 3.192794 3.758982 3.139340 3.816708 4.381858 0.000000 3.258691 2.647227 2.850564 3.586742 4.308988 3.442043 2.190289 2.716215 2.810344 1.118910 3.500888 2.102263 3.217972 3.017541 3.201696 3.767992 2.518061 3.131164 3.830342 1.775331 0.000000 3.354954 4.019654 5.326257 5.360826 5.347436 6.230467 2.197498 2.823190 2.722962 3.508336 1.094407 3.998198 4.655592 5.139168 4.725077 2.602813 3.831763 3.159776 2.526151 3.816514 4.359588 0.000000 3.904554 4.176685 5.468027 4.886967 5.518446 6.117576 2.189276 3.493885 2.820219 2.758801 1.097494 2.666666 4.906647 4.940917 3.150755 3.796054 4.367231 2.718442 3.187506 3.098277 3.806060 1.771291 0.000000 2.547806 4.566775 4.479606 5.902050 4.020078 6.546208 2.173962 2.739525 3.466837 2.823780 1.099368 3.434190 3.629364 5.609829 4.266775 3.011849 3.779629 3.866486 3.756374 2.622272 3.812541 1.764244 1.767216 0.000000 6.465730 5.299149 6.823577 4.395809 7.429554 6.020362 4.532268 5.989343 4.613771 3.676400 4.642023 2.236872 6.797210 5.033001 1.031788 6.745068 6.304625 3.794327 5.500091 4.181974 4.186033 5.487692 3.833586 5.106096 0.000000 2.388820 6.409166 3.204324 8.198230 1.009030 7.796752 4.587014 3.846181 6.062447 4.582459 4.630308 5.732643 2.087686 7.475000 6.777725 4.255420 4.333864 6.791655 6.445431 3.692782 4.924424 5.123701 5.419903 3.761996 7.714898 0.000000 3.181926 6.662361 2.614568 8.364133 1.010449 7.584120 5.268567 4.454508 6.652489 4.898773 5.720815 6.084626 2.070806 7.546197 7.143916 5.080117 4.539023 7.377300 7.191589 4.004319 4.888418 6.348448 6.464738 5.008595 8.086499 1.718492 0.000000 5.373323 2.388777 4.485502 3.210205 6.693464 1.007842 4.436491 4.266319 3.833162 4.432109 5.932254 5.132879 5.337173 2.091417 5.931672 4.794889 3.332876 4.314487 4.339303 5.213054 3.536245 6.289378 6.388180 6.556138 6.703966 7.393241 7.099648 0.000000 6.714612 3.186861 5.855155 2.624498 8.013903 1.008625 5.316269 5.567553 4.458886 5.090984 6.728866 5.341392 6.699850 2.074181 5.826496 6.143281 4.785117 4.525413 5.048271 6.000040 4.235643 7.144706 6.929900 7.468502 6.383567 8.723926 8.423077 1.725090 0.000000 0.8128860 0.3873450 0.3347859 -14.01918 -10.05136 -10.04429 -9.94806 -9.94803 -9.92743 -9.91464 -9.89824 -9.88284 -9.88145 -1.02875 -1.02125 -0.94697 -0.94037 -0.84347 -0.83649 -0.76523 -0.69462 -0.65154 -0.64015 -0.62875 -0.56103 -0.54307 -0.51668 -0.50583 -0.49365 -0.47124 -0.46872 -0.45956 -0.44371 -0.43295 -0.41491 -0.39898 -0.39465 -0.38759 -0.38197 -0.36835 -0.36455 -0.34587 -0.33153 -0.32057 -0.31619 -0.30148 -0.28993 -0.25240 -0.24621 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31.44619 41.51658 41.52734 41.53968 41.54390 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 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 -18.79832 -18.79187 -18.75096 -18.74319 -14.02643 -14.01918 -10.05136 -10.04429 -9.94806 -9.94803 -9.92743 -9.91464 -9.89824 -9.88284 -9.88145 -1.02875 -1.02125 -0.94697 -0.94037 -0.84347 -0.83649 -0.76523 -0.69462 -0.65154 -0.64015 -0.62875 -0.56103 -0.54307 -0.51668 -0.50583 -0.49365 -0.47124 -0.46872 -0.45956 -0.44371 -0.43295 -0.41491 -0.39898 -0.39465 -0.38759 -0.38197 -0.36835 -0.36455 -0.34587 -0.33153 -0.32057 -0.31619 -0.30148 -0.28993 -0.25240 -0.24621 -0.24193 -0.23920 -0.23566 -0.23369 -0.22889 -0.22571 -0.00436 0.00572 0.02068 0.02695 0.04004 0.05039 0.08458 0.09065 0.09618 0.10778 0.11116 0.11671 0.11920 0.12718 0.13919 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AuxInfo=1/0/N:15,11,12,10,8,9,13,14,7,5,6,3,4,1,2/E:(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:1.2,3.2,7.3,8.3,12.1,13.1/rA:29OOO1O1NNCCCCCC2C3C3C2HHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s7;s7;s10;s1s3s5;s2s4s6;s12;s8;s8;s9;s9;s10;s10;s11;s11;s11;s15;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.240395 0.000000 2.368954 4.463620 0.000000 6.327629 2.358270 6.773032 0.000000 2.269352 6.129367 2.347494 8.377771 0.000000 6.210528 2.272198 5.796545 2.351154 7.851445 0.000000 2.499049 2.447250 3.808513 4.282161 4.564363 4.710627 0.000000 1.483650 2.860965 2.808631 4.864268 3.641373 4.873794 1.549578 0.000000 3.830848 1.484526 4.811604 2.768019 5.953755 3.635408 1.542767 2.502588 0.000000 2.981655 2.926485 3.551271 4.965253 4.437420 4.930758 1.567829 2.534860 2.558124 0.000000 2.980124 3.802410 4.896373 5.167619 4.969450 6.063605 1.548993 2.547692 2.500210 2.564912 0.000000 4.355864 3.550194 4.951410 5.104104 5.722487 5.356286 2.552490 3.876095 3.048041 1.472481 3.058872 0.000000 1.413104 4.796657 1.255568 7.061360 1.377175 6.477798 3.493565 2.461014 4.757545 3.449226 4.231304 4.859802 0.000000 5.589088 1.409654 5.705109 1.255334 7.486377 1.377795 3.751280 4.159423 2.444029 4.238576 4.940136 4.590336 6.134502 0.000000 5.548774 4.395390 6.148673 5.528579 6.858265 5.970972 3.644124 5.058735 3.866936 2.706361 3.883468 1.233908 6.064575 5.195895 0.000000 2.069647 3.262116 3.627535 4.862633 4.225945 5.161332 2.192492 1.104458 2.752773 3.506038 2.767598 4.722232 3.188835 4.350509 5.836485 0.000000 2.115872 2.506031 2.307586 4.667078 3.834714 4.180705 2.201553 1.102933 2.762699 2.774654 3.514654 4.151641 2.484960 3.747515 5.344793 1.811009 0.000000 4.673629 2.120268 5.658618 2.747244 6.727960 3.962164 2.193190 3.480201 1.104709 2.806079 2.759148 2.717306 5.593865 2.716409 3.214912 3.776717 3.776162 0.000000 4.130831 2.119739 5.355240 2.694202 6.367444 3.965593 2.204286 2.762023 1.106328 3.534279 2.751913 4.071323 5.205035 2.698356 4.834986 2.550081 3.127974 1.795395 0.000000 2.594759 3.912178 3.217530 6.026790 3.620362 5.897679 2.184513 2.748103 3.502829 1.106932 2.797695 2.111963 2.886121 5.272329 3.242479 3.755637 3.098831 3.815261 4.361400 0.000000 3.290183 2.572951 3.112315 4.781257 4.546413 4.248788 2.189221 2.717471 2.807386 1.106072 3.512116 2.114573 3.409955 3.838698 3.241909 3.748124 2.494090 3.177341 3.817288 1.779167 0.000000 3.383089 4.092393 5.459906 5.116037 5.487340 6.270166 2.204056 2.823855 2.720076 3.535963 1.106313 4.061128 4.757558 5.067017 4.821910 2.589726 3.831166 3.072754 2.505013 3.820866 4.366013 0.000000 3.974041 4.145378 5.715118 5.234206 5.826059 6.329003 2.199580 3.514080 2.785623 2.792340 1.104224 2.708206 5.122254 5.148459 3.216451 3.799197 4.370220 2.586697 3.154281 3.131065 3.813780 1.792692 0.000000 2.608084 4.621945 4.690104 6.200648 4.277321 6.891972 2.189026 2.772135 3.469450 2.831989 1.103548 3.448094 3.811463 5.864853 4.304945 3.072833 3.794818 3.790077 3.750687 2.612994 3.816822 1.786630 1.790316 0.000000 6.601219 5.258100 7.199880 6.081850 7.871437 6.646275 4.655230 6.106601 4.731394 3.780821 4.752906 2.308415 7.121636 5.885244 1.074525 6.842705 6.396550 3.925505 5.640580 4.273748 4.269970 5.627997 3.936137 5.180915 0.000000 2.394272 6.553869 3.241547 8.708190 1.017072 8.432967 4.702540 3.875432 6.155319 4.739343 4.784728 5.940634 2.086197 7.925041 7.029392 4.305890 4.319048 6.888900 6.478574 3.875432 5.060936 5.221234 5.638402 3.944133 8.012839 0.000000 3.217706 6.805373 2.607519 9.104718 1.015844 8.365550 5.422876 4.499082 6.775802 5.117204 5.921614 6.364805 2.066796 8.137238 7.473068 5.124292 4.519599 7.541684 7.243833 4.273214 5.085538 6.481967 6.736620 5.234283 8.465747 1.767728 0.000000 5.855986 2.402865 5.096894 3.244971 7.273352 1.017150 4.662930 4.655147 3.883614 4.680398 6.134229 5.255487 5.915124 2.088006 5.974101 5.087121 3.805541 4.331819 4.356603 5.543176 3.831958 6.452428 6.481546 6.839249 6.720345 7.942885 7.694608 0.000000 7.199900 3.218640 6.756126 2.611994 8.842422 1.015739 5.665740 5.842609 4.486166 5.906582 6.961861 6.229733 7.467495 2.066364 6.736634 6.051496 5.154591 4.707179 4.703803 6.892725 5.232545 7.105627 7.176033 7.833366 7.318409 9.429976 9.340606 1.767537 0.000000 0.7428442 0.3436385 0.2885014 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= 177 177 177 177 177 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6416 LenP2D= 21338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.57D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -760.393024159599 -760.321230207937 0.071793951662 -760.643896203034 -0.322665995097 -760.679967976453 -0.036071773419 -760.768896109660 -0.088928133207 -760.774029279439 -0.005133169779 -760.774460431203 -0.000431151764 -760.774541557166 -0.000081125963 -760.774556515484 -0.000014958318 -760.774650363468 -0.000093847984 -760.774650584604 -0.000000221136 -760.774650584538 0.000000000065 -760.774650677000 -0.000000092461 -760.774650691243 -0.000000014243 -760.774650691827 -0.000000000584 -760.774650691878 -0.000000000052 -760.774650691894 -0.000000000015 -760.774650692 17 7.580355936462e+02 -3.878938102701e+03 1.311213049405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33376030e+00 -5.34112624e-01 3.63493075e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008806836 0.007121854 0.009088539 0.005694361 -0.009253661 -0.003019207 -0.026917828 -0.034002987 -0.046095256 -0.048327584 0.040530153 0.002858088 -0.000215631 -0.007895206 -0.000929151 -0.005399789 0.000535576 0.003222855 -0.003308958 -0.007415412 0.011705682 -0.002130235 -0.004912145 0.004766281 0.002877059 0.001244319 0.004469777 0.014229079 -0.016493298 -0.010700769 0.004269878 0.007884258 0.000156246 0.023022145 -0.024020893 0.001716959 0.035179650 0.032374075 0.026873186 0.031833532 -0.041650996 -0.015090541 -0.012387874 0.015721246 -0.001983507 -0.007697823 -0.000176920 0.001188610 0.001305698 0.003910014 0.002523059 0.002133270 -0.001804552 -0.000084832 0.003874421 0.005664790 0.004238519 -0.004847102 -0.000913902 0.002480329 0.001253021 0.004383630 0.004576022 -0.001204911 -0.004576218 0.006393442 -0.004023692 0.002809246 -0.000795448 0.003335896 0.000522044 -0.001043151 -0.023690081 0.026419849 -0.003929723 -0.000035455 0.005033425 0.008619757 -0.000088272 -0.000705511 -0.008452874 0.009274263 -0.003040044 0.001762693 -0.006813873 0.002707266 -0.004515583 0.048327584 0.014713095 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -760.791600368720 -760.791615677662 -0.000015308941 -760.791615495542 0.000000182120 -760.791615743559 -0.000000248017 -760.791615760140 -0.000000016581 -760.791615763224 -0.000000003084 -760.791615763390 -0.000000000166 -760.791615763420 -0.000000000030 -760.791615763417 0.000000000003 -760.791615763 9 7.572044507517e+02 -3.810150223753e+03 1.277299427350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 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 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13236 0.85937 0.94493 0.89521 1.04822 1.25349 1.12371 0.27064 0.46723 0.31164 1.13235 0.85938 0.94534 0.89253 1.10060 1.15592 1.17172 0.31305 0.35801 0.38948 1.13252 0.85920 0.97319 0.85059 1.22233 1.06500 1.09707 0.40542 0.36095 0.31476 1.13252 0.85920 0.97433 0.84994 1.13481 1.15794 1.09053 0.34533 0.41915 0.31539 1.15907 0.83139 0.82304 0.70989 0.97294 1.15018 1.03461 0.20855 0.46064 0.26571 1.15906 0.83139 0.82280 0.71023 1.03489 1.10157 1.02174 0.27013 0.39314 0.27297 1.17439 0.81397 0.72818 0.49947 0.85407 0.85817 0.85599 -0.03282 -0.00373 -0.01365 1.17441 0.81407 0.74173 0.66274 0.68528 0.90954 0.98866 0.02728 0.12483 0.23447 1.17443 0.81406 0.74358 0.65385 0.91888 0.85137 0.80846 0.11065 0.13408 0.10070 1.17422 0.81415 0.72466 0.68113 0.91154 0.88532 0.90056 0.16631 0.12829 0.13714 1.17422 0.81426 0.72098 0.72238 0.93349 0.90183 0.87908 0.23957 0.18638 0.16380 1.17458 0.81388 0.76078 0.29378 0.84932 0.88236 0.79222 0.05805 0.00851 0.16180 1.17457 0.81440 0.80372 0.13357 0.84289 0.79646 0.81352 0.07390 0.13753 0.11514 1.17456 0.81439 0.80334 0.12786 0.80665 0.80125 0.84739 0.12713 0.12060 0.07520 1.17451 0.81408 0.73762 0.55962 0.86809 0.90222 0.78967 0.22343 0.19742 0.25648 0.51533 0.26634 0.50571 0.21849 0.51032 0.23124 0.51228 0.25936 0.50686 0.25092 0.50383 0.23328 0.51028 0.28334 0.50857 0.25010 0.50857 0.25433 0.49928 0.22311 0.48711 0.17482 0.48767 0.17022 0.48681 0.17420 0.48810 0.17131 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 O O O O N N C C C C C C C C C H H H H H H H H H H H H H H -0.306803 -0.318367 -0.281037 -0.279155 -0.616014 -0.617906 0.265961 -0.363026 -0.310073 -0.523318 -0.735996 0.204722 0.294319 0.301623 -0.523150 0.218330 0.275800 0.258443 0.228368 0.242222 0.262886 0.206382 0.241330 0.237107 0.277602 0.338063 0.342106 0.338991 0.340589 0.00000 1.30496849e+00 2.49750031e-02 -1.44335674e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3169 0.0635 -0.3669 3.3377 -76.5766 -83.9403 -88.6962 6.2424 10.5846 4.7539 6.4944 -0.8693 -5.6252 6.2424 10.5846 4.7539 162.6396 -22.4118 16.8837 -44.4235 10.4456 -52.3817 -6.1021 -13.5695 -11.4368 -29.1146 -2430.8460 -1249.6292 -635.5994 -32.1270 123.9721 -127.9795 -10.5305 85.3820 -17.0681 -615.2557 -595.2559 -323.5980 71.8938 123.0423 -5.4579 0 -760.7916158 3.833E-9 1.844E-5 4.8284569,-0.6462897,-4.1821672,4.6410882,7.8693965,3.5343955 C01 [X(C9H14N2O4)] 1.3049685 0.024975 -0.1443357 @ 0.000009165 -0.000005868 0.000011282 0.000040181 -0.000003091 -0.000003710 -0.000026025 -0.000030288 -0.000053430 -0.000022095 -0.000003588 0.000047653 -0.000010038 0.000011046 -0.000024350 -0.000004067 -0.000024409 0.000008413 -0.000019499 -0.000006198 0.000013168 0.000000375 0.000000172 -0.000012425 -0.000038749 -0.000013697 -0.000026367 0.000020181 -0.000004164 -0.000018297 0.000008907 0.000006205 -0.000000404 -0.000006294 0.000003618 0.000007926 0.000049126 0.000040714 0.000038755 0.000035432 0.000010785 -0.000060025 -0.000001950 -0.000006775 -0.000008559 0.000004262 0.000006662 -0.000000104 -0.000003919 -0.000003919 -0.000015175 0.000006249 0.000001556 0.000025553 -0.000000533 0.000001914 0.000009637 -0.000004004 0.000009277 0.000008836 -0.000006963 0.000011215 0.000015734 -0.000003416 -0.000012531 0.000008630 -0.000001095 -0.000013372 0.000003088 0.000003935 -0.000009875 -0.000000485 -0.000007875 0.000015005 0.000027833 -0.000006949 -0.000007729 0.000000279 -0.000010830 0.000000769 -0.000005367 0.000004618 0.000004842 0.000005092 -0.000008131 0.000021721 -0.000003179 200.1072999999999 AuxInfo=1/0/N:15,11,12,10,8,9,13,14,7,5,6,3,4,1,2/E:(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:1.2,3.2,7.3,8.3,12.1,13.1/rA:29OOO1O1NNCCCCCC2C3C3C2HHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s7;s7;s10;s1s3s5;s2s4s6;s12;s8;s8;s9;s9;s10;s10;s11;s11;s11;s15;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000213088 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1072999999999 0 1 AuxInfo=1/0/N:15,11,12,10,8,9,13,14,7,5,6,3,4,1,2/E:(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:1.2,3.2,7.3,8.3,12.1,13.1/rA:29OOO1O1NNCCCCCC2C3C3C2HHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s7;s7;s10;s1s3s5;s2s4s6;s12;s8;s8;s9;s9;s10;s10;s11;s11;s11;s15;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7999.inp" -scrdir="/scratch/" chk=000213088-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 000213088 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000154 0.000045 0.105202 0.026560 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.171278e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1014.8547157546 178 416 178 57 57 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 29 29 29 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 0 200.1072999999999 AuxInfo=1/0/N:15,11,12,10,8,9,13,14,7,5,6,3,4,1,2/E:(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:1.2,3.2,7.3,8.3,12.1,13.1/rA:29OOO1O1NNCCCCCC2C3C3C2HHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s7;s7;s10;s1s3s5;s2s4s6;s12;s8;s8;s9;s9;s10;s10;s11;s11;s11;s15;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.240394 0.000000 2.368953 4.463619 0.000000 6.327629 2.358271 6.773033 0.000000 2.269353 6.129367 2.347494 8.377772 0.000000 6.210527 2.272198 5.796545 2.351154 7.851446 0.000000 2.499049 2.447250 3.808513 4.282161 4.564364 4.710627 0.000000 1.483649 2.860964 2.808631 4.864269 3.641373 4.873794 1.549578 0.000000 3.830848 1.484525 4.811604 2.768019 5.953756 3.635407 1.542768 2.502589 0.000000 2.981654 2.926485 3.551271 4.965254 4.437419 4.930758 1.567829 2.534860 2.558124 0.000000 2.980124 3.802409 4.896373 5.167619 4.969451 6.063605 1.548992 2.547692 2.500211 2.564912 0.000000 4.355864 3.550194 4.951411 5.104105 5.722488 5.356285 2.552491 3.876096 3.048041 1.472482 3.058872 0.000000 1.413103 4.796657 1.255568 7.061360 1.377176 6.477798 3.493565 2.461014 4.757545 3.449225 4.231304 4.859803 0.000000 5.589088 1.409654 5.705109 1.255335 7.486378 1.377795 3.751280 4.159423 2.444029 4.238576 4.940136 4.590337 6.134502 0.000000 5.548774 4.395390 6.148674 5.528579 6.858265 5.970972 3.644124 5.058735 3.866936 2.706361 3.883468 1.233908 6.064575 5.195896 0.000000 2.069647 3.262115 3.627535 4.862633 4.225946 5.161331 2.192492 1.104458 2.752773 3.506038 2.767598 4.722233 3.188834 4.350509 5.836485 0.000000 2.115872 2.506030 2.307587 4.667078 3.834714 4.180705 2.201553 1.102933 2.762699 2.774654 3.514653 4.151641 2.484960 3.747514 5.344793 1.811009 0.000000 4.673629 2.120269 5.658618 2.747245 6.727960 3.962165 2.193189 3.480200 1.104709 2.806079 2.759147 2.717306 5.593864 2.716410 3.214912 3.776717 3.776162 0.000000 4.130831 2.119739 5.355240 2.694202 6.367444 3.965593 2.204286 2.762023 1.106328 3.534279 2.751913 4.071323 5.205035 2.698356 4.834986 2.550082 3.127974 1.795394 0.000000 2.594759 3.912178 3.217530 6.026792 3.620362 5.897679 2.184513 2.748103 3.502830 1.106932 2.797696 2.111964 2.886121 5.272329 3.242479 3.755637 3.098832 3.815261 4.361401 0.000000 3.290183 2.572951 3.112316 4.781257 4.546413 4.248788 2.189222 2.717471 2.807386 1.106073 3.512117 2.114573 3.409955 3.838698 3.241909 3.748124 2.494090 3.177342 3.817288 1.779168 0.000000 3.383090 4.092393 5.459906 5.116038 5.487340 6.270166 2.204056 2.823855 2.720077 3.535963 1.106313 4.061129 4.757558 5.067018 4.821911 2.589726 3.831166 3.072754 2.505013 3.820866 4.366013 0.000000 3.974041 4.145378 5.715118 5.234206 5.826059 6.329003 2.199580 3.514080 2.785624 2.792339 1.104224 2.708206 5.122253 5.148459 3.216451 3.799197 4.370219 2.586697 3.154281 3.131065 3.813780 1.792692 0.000000 2.608085 4.621945 4.690104 6.200648 4.277322 6.891972 2.189026 2.772135 3.469451 2.831988 1.103547 3.448094 3.811462 5.864853 4.304944 3.072833 3.794818 3.790076 3.750687 2.612994 3.816822 1.786629 1.790315 0.000000 6.601219 5.258100 7.199880 6.081850 7.871437 6.646274 4.655230 6.106600 4.731394 3.780821 4.752906 2.308414 7.121635 5.885244 1.074524 6.842706 6.396550 3.925505 5.640579 4.273748 4.269970 5.627997 3.936137 5.180915 0.000000 2.394273 6.553869 3.241548 8.708191 1.017073 8.432967 4.702541 3.875433 6.155320 4.739343 4.784728 5.940635 2.086198 7.925042 7.029392 4.305890 4.319049 6.888900 6.478574 3.875432 5.060936 5.221234 5.638402 3.944133 8.012840 0.000000 3.217706 6.805373 2.607519 9.104718 1.015844 8.365550 5.422877 4.499083 6.775803 5.117205 5.921615 6.364805 2.066797 8.137238 7.473069 5.124292 4.519600 7.541684 7.243834 4.273214 5.085538 6.481967 6.736620 5.234283 8.465747 1.767728 0.000000 5.855985 2.402865 5.096894 3.244972 7.273352 1.017150 4.662931 4.655147 3.883614 4.680399 6.134230 5.255487 5.915124 2.088006 5.974102 5.087121 3.805541 4.331820 4.356603 5.543177 3.831958 6.452428 6.481546 6.839249 6.720345 7.942885 7.694608 0.000000 7.199899 3.218640 6.756126 2.611994 8.842422 1.015739 5.665740 5.842609 4.486165 5.906582 6.961861 6.229733 7.467494 2.066363 6.736635 6.051495 5.154590 4.707180 4.703802 6.892725 5.232544 7.105627 7.176033 7.833366 7.318409 9.429976 9.340606 1.767537 0.000000 C9H14N2O4 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 0 200.1072999999999 AuxInfo=1/0/N:15,11,12,10,8,9,13,14,7,5,6,3,4,1,2/E:(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:1.2,3.2,7.3,8.3,12.1,13.1/rA:29OOO1O1NNCCCCCC2C3C3C2HHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s7;s7;s10;s1s3s5;s2s4s6;s12;s8;s8;s9;s9;s10;s10;s11;s11;s11;s15;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7428442 0.3436385 0.2885014 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= 7021 NPrTT= 35868 LenC2= 6416 LenP2D= 21338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.57D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 174 174 174 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -760.413611298619 -760.257744071852 0.155867226767 -760.640928719897 -0.383184648045 -760.693287045662 -0.052358325765 -760.777664970916 -0.084377925255 -760.790408445317 -0.012743474400 -760.791277386687 -0.000868941370 -760.791385443543 -0.000108056855 -760.791415657817 -0.000030214274 -760.791607917188 -0.000192259371 -760.791606883411 0.000001033776 -760.791608256856 -0.000001373445 -760.791608249500 0.000000007356 -760.791608261599 -0.000000012100 -760.791608262616 -0.000000001017 -760.791608262807 -0.000000000191 -760.791608262826 -0.000000000019 -760.791608263 17 7.572045504080e+02 -3.810150210408e+03 1.277299335982e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782527. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.66D-15 1.11D-09 XBig12= 1.46D+02 4.82D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.66D-15 1.11D-09 XBig12= 8.23D+01 2.45D+00. 87 vectors produced by pass 2 Test12= 7.66D-15 1.11D-09 XBig12= 5.13D-01 9.28D-02. 87 vectors produced by pass 3 Test12= 7.66D-15 1.11D-09 XBig12= 2.22D-04 1.68D-03. 56 vectors produced by pass 4 Test12= 7.66D-15 1.11D-09 XBig12= 3.53D-08 2.14D-05. 6 vectors produced by pass 5 Test12= 7.66D-15 1.11D-09 XBig12= 2.17D-12 1.30D-07. 3 vectors produced by pass 6 Test12= 7.66D-15 1.11D-09 XBig12= 4.18D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 413 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.132 -4.925 120.463 1.059 6.130 103.721 214.141 -18.896 204.171 0.228 23.058 182.364 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1476.500S 2017-11-17T15:51:41.000+01:00 -18.80240 -18.79766 -18.75073 -18.74305 -14.03364 -14.02631 -10.05443 -10.04753 -9.95348 -9.95190 -9.93398 -9.91890 -9.91107 -9.89727 -9.88843 -1.00878 -1.00413 -0.93020 -0.92379 -0.84462 -0.83768 -0.76481 -0.69216 -0.64836 -0.63633 -0.62915 -0.56301 -0.54664 -0.51738 -0.50657 -0.49905 -0.47077 -0.46734 -0.45836 -0.44143 -0.43122 -0.40594 -0.39878 -0.39464 -0.38709 -0.38297 -0.36491 -0.36258 -0.34843 -0.32710 -0.32599 -0.31595 -0.30137 -0.29182 -0.25272 -0.24642 -0.24332 -0.23572 -0.23520 -0.23215 -0.23010 -0.22554 -0.01143 -0.00431 0.00864 0.01570 0.02983 0.04273 0.07427 0.08136 0.08479 0.10149 0.10623 0.10841 0.11450 0.11789 0.12853 0.13389 0.14677 0.15203 0.15544 0.16184 0.17740 0.18654 0.19174 0.19689 0.20299 0.21193 0.22531 0.23908 0.24453 0.25426 0.25778 0.26530 0.26928 0.27443 0.28903 0.29986 0.30581 0.31497 0.33686 0.35089 0.35463 0.36467 0.36606 0.37727 0.39248 0.39796 0.42062 0.42560 0.44107 0.44765 0.45075 0.46461 0.48224 0.49494 0.49941 0.50785 0.52319 0.54237 0.54926 0.57009 0.58089 0.58913 0.59517 0.62116 0.65201 0.68757 0.72285 0.72893 0.78214 0.78611 0.79038 0.80323 0.83297 0.83706 0.84699 0.85764 0.88555 0.89704 0.91122 0.92769 0.94085 0.95740 0.96313 0.97743 0.98210 0.99536 1.01695 1.06691 1.10216 1.12474 1.14945 1.17486 1.18498 1.21200 1.23115 1.23930 1.28182 1.30350 1.33918 1.38628 1.39731 1.42026 1.64747 1.65313 1.72273 1.77113 22.33643 22.35646 22.40366 22.51242 22.59579 22.63563 22.66124 22.67305 22.76849 31.43190 31.44036 41.50677 41.51854 41.53118 41.53515 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 O O O O N N C C C C C C C C C H H H H H H H H H H H H H H -0.306806 -0.318351 -0.281010 -0.279113 -0.615958 -0.617798 0.265887 -0.362969 -0.309832 -0.523379 -0.736015 0.204747 0.294243 0.301403 -0.523155 0.218322 0.275813 0.258382 0.228330 0.242253 0.262899 0.206374 0.241333 0.237091 0.277596 0.338053 0.342097 0.338987 0.340577 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 O O O O N N C C C C C C C C C -0.306806 -0.318351 -0.281010 -0.279113 0.064192 0.061766 0.265887 0.131166 0.176881 -0.018228 -0.051218 0.204747 0.294243 0.301403 -0.245559 0.00000 1.29913683e+00 -1.85814728e-01 -5.09217981e-02 1.38132004e+02 -4.92455307e+00 1.20463124e+02 1.05932154e+00 6.13000142e+00 1.03721416e+02 -9.5575 -5.5911 0.0004 0.0004 0.0005 3.0241 20.9773 34.3145 36.3191 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 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 20.9537 34.2650 36.2324 42.0455 57.0071 92.2841 118.7677 129.8781 162.0664 195.2874 208.2221 229.8350 246.3642 291.4909 309.4284 329.3426 364.8361 374.3695 433.3248 494.3309 497.0185 502.5373 513.2372 518.4597 522.2303 567.0085 614.0575 618.2739 628.7689 643.1253 699.3961 704.7708 759.2995 803.3945 844.3903 880.5395 888.6442 929.1614 961.4451 977.9712 1011.9000 1016.0014 1016.9654 1058.3033 1059.2926 1133.5116 1167.1508 1193.5274 1233.1431 1257.7269 1288.1087 1299.8606 1307.8251 1323.6634 1369.6732 1371.3107 1392.6961 1446.9772 1462.3168 1468.9161 1479.0166 1483.0658 1588.1429 1589.8762 1688.2632 1691.5347 2137.1162 2983.0798 2991.2655 3001.9720 3018.7559 3048.7083 3069.5962 3077.4514 3095.1288 3097.6036 3426.2322 3557.6921 3557.9577 3715.8587 3715.9137 7.9222 5.5971 7.3382 5.1408 4.6717 3.8031 3.7819 4.1498 5.0469 3.6843 1.1481 6.6330 3.9852 2.7909 2.5412 2.5426 2.4864 3.1247 3.0858 2.3930 1.2798 1.2038 2.9890 1.1096 1.0791 3.9777 5.5127 4.6983 1.2414 1.2450 11.1934 11.2734 3.6099 4.0649 4.7056 1.8301 2.5594 1.7098 1.7964 2.6144 1.8417 6.2658 5.8554 2.0107 2.0062 1.7858 1.5295 2.2544 1.2353 1.5331 1.9090 2.2720 1.9112 1.6548 1.5897 1.5289 1.2374 1.0901 1.0790 1.0784 1.0671 1.0531 1.2044 1.2129 7.4373 7.4304 6.0556 1.0366 1.0586 1.0576 1.0579 1.1001 1.1060 1.0994 1.0997 1.1065 1.1582 1.0447 1.0446 1.1057 1.1058 0.0020 0.0039 0.0057 0.0054 0.0089 0.0191 0.0314 0.0412 0.0781 0.0828 0.0293 0.2064 0.1425 0.1397 0.1434 0.1625 0.1950 0.2580 0.3414 0.3445 0.1863 0.1791 0.4639 0.1757 0.1734 0.7535 1.2247 1.0582 0.2892 0.3034 3.2260 3.2991 1.2262 1.5458 1.9767 0.8360 1.1908 0.8697 0.9784 1.4732 1.1111 3.8108 3.5680 1.3269 1.3264 1.3519 1.2276 1.8921 1.1067 1.4289 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