Gaussian 09 GINC-KIMIK2065 CBGUSER 000264790 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 130.0804 0 1 AuxInfo=1/0/N:9,10,4,5,6,7,8,3,1,2/E:(1,2)(4,5)(6,7)(9,10)/CRV:6.3,7.3,9.1,10.1/rA:21O1O1NCCCC3C3CCHHHHHHHHHHH/rB:;;;s4;s4;s1s3s5;s2s3s6;s5;s6;s4;s4;s5;s6;s9;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25070.inp" -scrdir="/scratch/" chk=000264790.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 000264790 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 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 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 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 (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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 7 8 7 8 21 5 6 11 12 7 9 13 8 10 14 15 16 17 18 19 20 1.2116 1.2116 1.4257 1.4257 1.0323 1.535 1.535 1.1092 1.1082 1.5261 1.5269 1.1237 1.5261 1.5269 1.1237 1.0954 1.0972 1.1017 1.1017 1.0972 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 5 5 5 6 6 11 4 4 4 7 7 9 4 4 4 8 8 10 1 1 3 2 2 3 5 5 5 15 15 16 6 6 6 18 18 19 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 21 21 6 11 12 11 12 12 7 9 13 9 13 13 8 10 14 10 14 14 3 5 5 3 6 6 15 16 17 16 17 17 18 19 20 19 20 20 126.447 116.7585 116.7579 111.5006 110.1866 109.7272 110.1849 109.7279 105.3316 111.3321 111.3785 109.3262 109.5422 106.3708 108.7333 111.322 111.3788 109.3285 109.5408 106.3784 108.7351 117.8618 125.5093 116.5934 117.8621 125.511 116.5873 111.5755 112.1464 110.9607 107.7524 107.6749 106.4748 110.9611 112.1459 111.5755 106.4741 107.6754 107.7527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 21 21 7 7 21 21 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 9 9 13 13 4 4 4 7 7 7 13 13 13 4 4 10 10 14 14 4 4 4 8 8 8 14 14 14 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 1 5 1 5 2 6 2 6 7 9 13 7 9 13 7 9 13 8 10 14 8 10 14 8 10 14 1 3 1 3 1 3 15 16 17 15 16 17 15 16 17 2 3 2 3 2 3 18 19 20 18 19 20 18 19 20 178.9033 -3.1416 1.1864 179.1415 -178.9801 3.1802 -1.2632 -179.1029 -55.3432 -177.9259 61.8901 67.3376 -55.2451 -175.4292 -177.1243 60.293 -59.8911 55.3797 177.9536 -61.8584 -67.3021 55.2718 175.4599 177.1603 -60.2657 59.9223 -153.2498 28.9711 -29.6164 152.6045 87.7362 -90.0429 -65.5096 55.4836 174.417 170.8843 -68.1226 50.8108 55.0236 176.0168 -65.0498 153.3027 -29.0437 29.6768 -152.6696 -87.6814 89.9722 -174.4152 -55.4828 65.5104 -50.8228 68.1097 -170.8971 65.0473 -176.0203 -55.0271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3293 LenP2D= 11962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.59D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00407 0.00410 0.00565 0.00586 0.00800 0.01023 0.01356 0.02597 0.03143 0.03446 0.03769 0.04526 0.04873 0.05161 0.05614 0.05615 0.05624 0.05638 0.06226 0.06517 0.08253 0.09260 0.14220 0.15428 0.15607 0.15990 0.16000 0.16000 0.16000 0.16000 0.16054 0.19222 0.19371 0.20927 0.24996 0.26839 0.27954 0.28104 0.28974 0.29333 0.29710 0.30099 0.31187 0.31202 0.32682 0.32784 0.33498 0.33511 0.33867 0.33991 0.34145 0.34195 0.37213 0.41185 0.42746 0.80372 0.99202 RFO step: Lambda=-7.77178625D-07. 1 2 0.00097330 0.00000093 0.00000431 0.00000423 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.37928 2.37929 2.67418 2.67419 1.94368 2.92339 2.92340 2.09491 2.08939 2.89905 2.91486 2.10331 2.89905 2.91485 2.10332 2.08732 2.08822 2.08271 2.08271 2.08822 2.08732 2.24946 2.01685 2.01686 1.96147 1.91262 1.90523 1.91263 1.90523 1.86408 1.93536 1.97370 1.88550 1.93309 1.83913 1.89085 1.93534 1.97371 1.88548 1.93310 1.83913 1.89087 2.08736 2.17319 2.02255 2.08735 2.17321 2.02253 1.92477 1.93356 1.93247 1.89015 1.90137 1.88029 1.93248 1.93356 1.92478 1.88028 1.90137 1.89015 -3.14038 -0.01232 -0.00550 3.12256 3.14034 0.01240 0.00546 -3.12248 -0.95098 -3.13442 1.05619 1.17997 -1.00347 -3.09604 -3.06735 1.03239 -1.06017 0.95105 3.13450 -1.05610 -1.17989 1.00355 3.09613 3.06742 -1.03231 1.06027 -2.68057 0.47531 -0.47442 2.68145 1.56669 -1.56062 -1.10484 0.98755 3.07262 2.99368 -1.19712 0.88795 0.98466 3.07705 -1.12106 2.68054 -0.47545 0.47439 -2.68160 -1.56674 1.56044 -3.07271 -0.98765 1.10475 -0.88805 1.19701 -2.99378 1.12098 -3.07715 -0.98474 -0.00001 -0.00001 -0.00005 -0.00005 -0.00011 0.00006 0.00006 -0.00003 0.00000 -0.00002 0.00002 -0.00004 -0.00002 0.00002 -0.00004 -0.00002 -0.00004 0.00000 0.00000 -0.00004 -0.00002 -0.00023 0.00012 0.00012 -0.00010 0.00002 0.00006 0.00002 0.00006 -0.00004 -0.00001 0.00000 -0.00002 0.00001 0.00004 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00004 -0.00002 0.00001 -0.00018 0.00017 0.00001 -0.00018 0.00017 0.00005 0.00002 0.00004 -0.00002 -0.00004 -0.00005 0.00004 0.00002 0.00005 -0.00005 -0.00004 -0.00002 0.00005 0.00003 0.00001 -0.00001 -0.00005 -0.00003 -0.00001 0.00000 0.00003 0.00002 0.00006 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00002 -0.00003 -0.00002 -0.00006 0.00001 0.00002 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 0.00002 0.00002 0.00003 0.00001 0.00002 0.00004 0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00004 -0.00002 0.00003 0.00001 0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 0.00006 0.00007 -0.00004 -0.00001 -0.00029 -0.00006 0.00013 -0.00029 -0.00006 0.00013 -0.00011 -0.00011 -0.00001 -0.00001 -0.00011 -0.00011 -0.00021 0.00011 0.00011 -0.00012 0.00005 0.00006 0.00005 0.00006 -0.00010 -0.00008 0.00001 0.00010 -0.00020 0.00012 0.00006 -0.00008 0.00001 0.00010 -0.00019 0.00012 0.00006 0.00012 -0.00023 0.00016 0.00013 -0.00023 0.00016 0.00001 0.00011 0.00004 -0.00004 -0.00003 -0.00010 0.00004 0.00011 0.00001 -0.00010 -0.00003 -0.00004 0.00011 0.00001 0.00032 0.00022 -0.00013 -0.00001 -0.00034 -0.00022 -0.00016 0.00016 0.00001 -0.00014 0.00018 0.00002 -0.00020 0.00011 -0.00004 0.00016 -0.00015 0.00000 0.00015 -0.00017 -0.00002 0.00021 -0.00011 0.00004 -0.00001 0.00010 -0.00021 -0.00010 -0.00016 -0.00006 -0.00007 -0.00003 -0.00006 0.00019 0.00022 0.00019 0.00011 0.00014 0.00011 0.00003 -0.00010 0.00023 0.00009 0.00018 0.00005 0.00006 0.00003 0.00006 -0.00020 -0.00023 -0.00019 -0.00012 -0.00015 -0.00011 0.00009 0.00009 -0.00025 -0.00026 -0.00023 0.00024 0.00024 -0.00006 0.00001 0.00013 0.00010 -0.00023 0.00012 0.00010 -0.00023 0.00002 -0.00005 -0.00001 -0.00001 -0.00005 0.00002 -0.00102 0.00051 0.00050 -0.00043 -0.00021 0.00052 -0.00021 0.00052 -0.00018 0.00031 -0.00010 -0.00081 0.00033 0.00080 -0.00052 0.00035 -0.00011 -0.00082 0.00032 0.00077 -0.00052 -0.00014 -0.00060 0.00073 -0.00014 -0.00061 0.00076 0.00038 -0.00002 0.00011 0.00002 -0.00011 -0.00041 0.00010 -0.00002 0.00038 -0.00041 -0.00011 0.00002 0.00171 0.00147 0.00023 -0.00001 -0.00132 -0.00162 0.00016 -0.00014 0.00085 0.00024 0.00150 0.00014 -0.00047 0.00080 0.00011 -0.00050 0.00076 -0.00099 -0.00036 -0.00163 -0.00028 0.00035 -0.00092 -0.00025 0.00038 -0.00089 -0.00094 -0.00069 -0.00059 -0.00034 -0.00058 -0.00034 0.00232 0.00258 0.00213 0.00172 0.00199 0.00153 0.00088 0.00115 0.00069 0.00065 0.00097 0.00027 0.00060 0.00029 0.00062 -0.00215 -0.00260 -0.00233 -0.00150 -0.00195 -0.00169 -0.00070 -0.00115 -0.00089 0.00005 0.00005 -0.00029 -0.00030 -0.00028 0.00030 0.00031 -0.00010 0.00001 -0.00016 0.00004 -0.00010 -0.00016 0.00004 -0.00011 -0.00010 -0.00016 -0.00003 -0.00003 -0.00016 -0.00010 -0.00122 0.00061 0.00061 -0.00054 -0.00016 0.00058 -0.00016 0.00058 -0.00028 0.00023 -0.00009 -0.00071 0.00013 0.00092 -0.00045 0.00028 -0.00010 -0.00071 0.00013 0.00089 -0.00046 -0.00003 -0.00085 0.00088 -0.00003 -0.00086 0.00090 0.00040 0.00010 0.00014 -0.00002 -0.00013 -0.00051 0.00014 0.00010 0.00040 -0.00051 -0.00013 -0.00002 0.00183 0.00148 0.00055 0.00021 -0.00145 -0.00163 -0.00018 -0.00036 0.00069 0.00040 0.00151 0.00000 -0.00029 0.00082 -0.00010 -0.00039 0.00072 -0.00082 -0.00051 -0.00163 -0.00013 0.00018 -0.00094 -0.00004 0.00027 -0.00084 -0.00095 -0.00060 -0.00080 -0.00045 -0.00075 -0.00039 0.00225 0.00255 0.00207 0.00191 0.00221 0.00173 0.00099 0.00129 0.00081 0.00067 0.00087 0.00050 0.00070 0.00048 0.00067 -0.00209 -0.00257 -0.00227 -0.00169 -0.00218 -0.00188 -0.00082 -0.00130 -0.00100 2.37933 2.37933 2.67389 2.67390 1.94339 2.92369 2.92370 2.09481 2.08940 2.89889 2.91490 2.10321 2.89889 2.91489 2.10321 2.08722 2.08806 2.08268 2.08269 2.08806 2.08722 2.24823 2.01746 2.01746 1.96093 1.91245 1.90581 1.91246 1.90581 1.86380 1.93560 1.97361 1.88479 1.93323 1.84005 1.89040 1.93562 1.97361 1.88477 1.93323 1.84002 1.89041 2.08733 2.17234 2.02343 2.08732 2.17234 2.02343 1.92517 1.93365 1.93262 1.89013 1.90123 1.87977 1.93261 1.93366 1.92517 1.87977 1.90123 1.89014 -3.13855 -0.01084 -0.00495 3.12277 3.13889 0.01077 0.00528 -3.12284 -0.95029 -3.13402 1.05770 1.17997 -1.00376 -3.09522 -3.06744 1.03201 -1.05945 0.95023 3.13399 -1.05773 -1.18003 1.00373 3.09520 3.06739 -1.03204 1.05942 -2.68152 0.47471 -0.47522 2.68101 1.56595 -1.56101 -1.10259 0.99010 3.07469 2.99559 -1.19491 0.88968 0.98565 3.07834 -1.12026 2.68122 -0.47458 0.47490 -2.68091 -1.56627 1.56111 -3.07480 -0.99022 1.10248 -0.88975 1.19483 -2.99566 1.12016 -3.07845 -0.98575 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000052 0.003812 0.000973 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.170435e-06 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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 7 8 7 8 21 5 6 11 12 7 9 13 8 10 14 15 16 17 18 19 20 1.2591 1.2591 1.4151 1.4151 1.0285 1.547 1.547 1.1086 1.1057 1.5341 1.5425 1.113 1.5341 1.5425 1.113 1.1046 1.105 1.1021 1.1021 1.105 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 7 7 8 5 5 5 6 6 11 4 4 4 7 7 9 4 4 4 8 8 10 1 1 3 2 2 3 5 5 5 15 15 16 6 6 6 18 18 19 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 21 21 6 11 12 11 12 12 7 9 13 9 13 13 8 10 14 10 14 14 3 5 5 3 6 6 15 16 17 16 17 17 18 19 20 19 20 20 128.8845 115.5571 115.5574 112.384 109.5849 109.1616 109.5855 109.1614 106.8042 110.8882 113.0849 108.0313 110.7581 105.3742 108.338 110.8869 113.0855 108.0303 110.7587 105.3745 108.3388 119.5968 124.5146 115.8836 119.5966 124.5157 115.8827 110.2815 110.7847 110.7226 108.2975 108.9404 107.7324 110.7227 110.7847 110.2816 107.7319 108.9403 108.2978 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 21 21 7 7 21 21 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 9 9 13 13 4 4 4 7 7 7 13 13 13 4 4 10 10 14 14 4 4 4 8 8 8 14 14 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 1 5 1 5 2 6 2 6 7 9 13 7 9 13 7 9 13 8 10 14 8 10 14 8 10 14 1 3 1 3 1 3 15 16 17 15 16 17 15 16 17 2 3 2 3 2 3 18 19 20 18 19 20 18 19 -179.9305 -0.7059 -0.3151 178.9094 179.9284 0.7105 0.313 -178.9048 -54.4871 -179.5892 60.5154 67.6075 -57.4946 -177.39 -175.746 59.1518 -60.7435 54.4913 179.5936 -60.5102 -67.603 57.4993 177.3954 175.7504 -59.1473 60.7489 -153.5851 27.2332 -27.1823 153.636 89.7648 -89.4169 -63.3026 56.5826 176.0482 171.525 -68.5899 50.8758 56.4169 176.3021 -64.2323 153.5839 -27.2416 27.1808 -153.6446 -89.7678 89.4068 -176.0533 -56.5882 63.2975 -50.8817 68.5834 -171.5309 64.2275 -176.3075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 130.0804 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13244 0.85922 0.97308 0.83327 1.16676 1.23697 1.00778 0.28276 0.34737 0.35179 1.13244 0.85922 0.97308 0.83326 1.16691 1.23677 1.00784 0.28289 0.34717 0.35187 1.15928 0.83096 0.83642 0.73183 0.97448 0.98923 1.13167 0.04543 0.21905 0.47158 1.17427 0.81420 0.72132 0.63933 0.85275 0.90685 0.90930 0.03477 0.20043 0.18677 1.17427 0.81411 0.72591 0.55805 0.89213 0.84631 0.90730 0.00938 0.05774 0.15309 1.17427 0.81411 0.72591 0.55805 0.89216 0.84633 0.90726 0.00940 0.05771 0.15315 1.17457 0.81400 0.79787 0.25174 0.83712 0.92469 0.72167 0.04242 0.13137 0.15911 1.17457 0.81400 0.79787 0.25173 0.83710 0.92473 0.72165 0.04236 0.13131 0.15912 1.17420 0.81433 0.72405 0.70316 0.88869 0.92009 0.91858 0.16629 0.20496 0.21907 1.17420 0.81433 0.72405 0.70318 0.88853 0.92014 0.91871 0.16605 0.20500 0.21926 0.51050 0.27038 0.51204 0.26419 0.50512 0.25070 0.50511 0.25065 0.51402 0.26835 0.51254 0.26444 0.50783 0.23710 0.50783 0.23711 0.51254 0.26446 0.51403 0.26834 0.48099 0.17637 0.0010 3.5347 0.5793 3.5819 -72.8349 -59.9647 -57.5235 0.0051 -0.0143 0.5763 -9.3939 3.4763 5.9175 0.0051 -0.0143 0.5763 0.0152 -21.3320 -0.6290 -0.0342 25.2012 2.5226 0.0010 -5.8633 0.1415 0.0283 -1304.3076 -604.0333 -101.6209 0.0872 -0.6154 0.1658 16.7612 -0.5266 6.4127 -355.1628 -217.5052 -125.8835 0.6255 -0.2111 0.0313 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:9,10,4,5,6,7,8,3,1,2/E:(1,2)(4,5)(6,7)(9,10)/CRV:6.3,7.3,9.1,10.1/rA:21O1O1NCCCC3C3CCHHHHHHHHHHH/rB:;;;s4;s4;s1s3s5;s2s3s6;s5;s6;s4;s4;s5;s6;s9;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.619912 0.000000 2.312517 2.312524 0.000000 3.699449 3.699440 2.783200 0.000000 2.475405 4.243190 2.500295 1.546990 0.000000 4.243173 2.475417 2.500290 1.546995 2.570813 0.000000 1.259061 3.658039 1.415113 2.537525 1.534113 2.986220 0.000000 3.658041 1.259063 1.415122 2.537508 2.986236 1.534113 2.553299 0.000000 2.881333 5.667197 3.778121 2.577527 1.542478 3.953669 2.531821 4.424025 0.000000 5.667227 2.881355 3.778155 2.577536 3.953668 1.542472 4.424050 2.531823 5.154893 0.000000 3.873835 3.873789 3.018821 1.108579 2.184456 2.184467 2.843179 2.843128 2.806952 2.807010 0.000000 4.582401 4.582396 3.849559 1.105658 2.176811 2.176813 3.488120 3.488109 2.812144 2.812117 1.777677 0.000000 2.946820 4.530791 2.955076 2.167475 1.113026 2.798125 2.120785 3.323220 2.167570 4.232434 3.088878 2.492574 0.000000 4.530652 2.946856 2.954993 2.167468 2.798070 1.113027 3.323090 2.120789 4.232418 2.167576 3.088881 2.492596 2.563595 0.000000 3.935153 6.320499 4.641584 2.860848 2.186424 4.288752 3.488236 5.068326 1.104560 5.340039 3.200543 2.648483 2.481280 4.442024 0.000000 3.124199 5.805765 3.979869 2.816155 2.193184 4.258584 2.861003 4.628143 1.105039 5.285932 2.591691 3.138156 3.095523 4.782290 1.790969 0.000000 2.598181 6.226675 4.114769 3.530080 2.190202 4.755570 2.717677 5.008277 1.102124 6.078122 3.799776 3.833880 2.538178 4.920432 1.795830 1.782598 0.000000 6.226713 2.598280 4.114831 3.530091 4.755571 2.190199 5.008307 2.717727 6.078125 1.102124 3.799847 3.833844 4.920450 2.538155 6.318704 6.253349 6.931067 0.000000 5.805873 3.124120 3.979920 2.816208 4.258638 2.193178 4.628236 2.860953 5.285980 1.105038 2.591803 3.138178 4.782351 3.095529 5.536708 5.183467 6.253386 1.782591 0.000000 6.320479 3.935200 4.641593 2.860818 4.288705 2.186420 5.068307 3.488244 5.340000 1.104560 3.200559 2.648411 4.441980 2.481321 5.295115 5.536617 6.318670 1.795828 1.790972 0.000000 2.486296 2.486305 1.028549 3.793146 3.423528 3.423526 2.077572 2.077583 4.568955 4.569002 3.911667 4.870882 3.843265 3.843184 5.512693 4.694580 4.747581 4.747668 4.694638 5.512718 0.000000 2.1079961 1.0572416 0.7325317 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3286 LenP2D= 11914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.76D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -477.665100576600 -477.547803654912 0.117296921688 -477.879474321363 -0.331670666451 -477.956687534613 -0.077213213250 -477.964796435699 -0.008108901086 -477.968325793313 -0.003529357613 -477.968428411290 -0.000102617978 -477.968431144183 -0.000002732893 -477.968380016418 0.000051127765 -477.968380113676 -0.000000097257 -477.968380129968 -0.000000016292 -477.968380230805 -0.000000100837 -477.968380238372 -0.000000007567 -477.968380238534 -0.000000000162 -477.968380238569 -0.000000000035 -477.968380238583 -0.000000000014 -477.968380239 16 4.761154917528e+02 -2.211404797931e+03 7.095141678743e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29210950. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.77998932e-04 1.39066537e+00 2.27910225e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.062698358 -0.034647394 -0.007303974 0.062688700 -0.034687855 -0.007262977 0.000003558 0.017283431 0.000086743 -0.000005706 0.003728397 0.002833080 -0.001218284 0.004470455 0.002774729 0.001224067 0.004487147 0.002692311 0.057000434 0.017381379 0.008386971 -0.057000834 0.017379786 0.008541406 -0.012775013 -0.001044681 0.002191558 0.012765889 -0.001048375 0.002216746 -0.000003656 -0.002428438 0.000414829 -0.000005324 -0.001578064 0.001480127 0.001308314 -0.001095855 -0.007089651 -0.001293357 -0.001112367 -0.007100067 0.001225070 0.005759303 0.002326207 0.002430829 -0.000671326 -0.005176564 -0.000780560 -0.000887483 0.000856485 0.000778278 -0.000889445 0.000859886 -0.002420446 -0.000664999 -0.005180612 -0.001222679 0.005759818 0.002325031 -0.000000922 0.004506563 0.001127736 0.062698358 0.017192968 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -477.976086411178 -477.977069478109 -0.000983066931 -477.976878386638 0.000191091471 -477.977096967600 -0.000218580961 -477.977105486337 -0.000008518737 -477.977125193857 -0.000019707521 -477.977125334627 -0.000000140769 -477.977125333137 0.000000001489 -477.977125357164 -0.000000024026 -477.977125358413 -0.000000001250 -477.977125358553 -0.000000000140 -477.977125358601 -0.000000000048 -477.977125359 12 4.756853847442e+02 -2.199848741877e+03 7.039723316457e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29209970. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 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 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 -18.763130 -18.763128 -14.056102 -10.027083 -10.027071 -9.936302 -9.936294 -9.921826 -9.897349 -9.897344 -0.984005 -0.967491 -0.862484 -0.766687 -0.717872 -0.631304 -0.620672 -0.597354 -0.555143 -0.514861 -0.458287 -0.452033 -0.425066 -0.409960 -0.395887 -0.375760 -0.374592 -0.362709 -0.354680 -0.352384 -0.337961 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23:30:17 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C H H H H H H H H H H H -0.191453 -0.191448 -0.389931 -0.440004 -0.138290 -0.138354 0.145441 0.145555 -0.733437 -0.733435 0.219118 0.223767 0.244181 0.244240 0.217629 0.223013 0.255074 0.255064 0.223000 0.217633 0.342636 0.00000 -9.93630 -9.93629 -9.92183 -9.89735 -9.89734 -0.98401 -0.96749 -0.86248 -0.76669 -0.71787 -0.63130 -0.62067 -0.59735 -0.55514 -0.51486 -0.45829 -0.45203 -0.42507 -0.40996 -0.39589 -0.37576 -0.37459 -0.36271 -0.35468 -0.35238 -0.33796 -0.32745 -0.31569 -0.30961 -0.29895 -0.25449 -0.23641 -0.21878 -0.08098 -0.02564 0.06172 0.06996 0.08535 0.09606 0.10703 0.12193 0.12379 0.13051 0.14485 0.15953 0.16312 0.16693 0.17056 0.18083 0.18308 0.19338 0.21133 0.21812 0.22760 0.24916 0.25917 0.27470 0.28360 0.28806 0.30192 0.30221 0.33975 0.34277 0.34976 0.35022 0.38632 0.40374 0.40811 0.42470 0.43692 0.44762 0.47336 0.48322 0.50935 0.52239 0.52788 0.59620 0.63676 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5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13254 0.85915 0.97681 0.85636 1.13449 1.23241 1.00476 0.29659 0.36509 0.36499 1.13254 0.85915 0.97681 0.85636 1.13463 1.23219 1.00484 0.29671 0.36490 0.36506 1.15925 0.83098 0.83669 0.72273 0.97556 1.00179 1.12793 0.02511 0.21474 0.46184 1.17429 0.81421 0.72115 0.64365 0.84582 0.90675 0.91001 0.03585 0.19758 0.18937 1.17429 0.81411 0.72595 0.56380 0.88611 0.83944 0.91012 0.01280 0.05939 0.14901 1.17429 0.81411 0.72595 0.56380 0.88614 0.83943 0.91009 0.01283 0.05937 0.14900 1.17462 0.81404 0.79726 0.27010 0.82631 0.91737 0.71069 0.03877 0.13674 0.16847 1.17462 0.81404 0.79726 0.27010 0.82629 0.91739 0.71068 0.03878 0.13670 0.16849 1.17423 0.81434 0.72401 0.70972 0.88068 0.91406 0.91726 0.16057 0.19755 0.21790 1.17423 0.81434 0.72401 0.70972 0.88050 0.91412 0.91739 0.16033 0.19759 0.21809 0.51063 0.27012 0.51266 0.26581 0.50923 0.24881 0.50923 0.24882 0.51041 0.27894 0.50927 0.27144 0.50701 0.23859 0.50701 0.23860 0.50927 0.27144 0.51041 0.27894 0.48255 0.16979 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C H H H H H H H H H H H -0.223189 -0.223184 -0.356633 -0.438677 -0.135018 -0.135013 0.145646 0.145657 -0.710316 -0.710315 0.219254 0.221530 0.241957 0.241956 0.210650 0.219289 0.254404 0.254397 0.219291 0.210649 0.347664 0.00000 3.60979584e-04 1.44873856e+00 2.46593658e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0009 3.6823 0.6268 3.7353 -73.7267 -60.4106 -57.7852 0.0049 -0.0151 0.5980 -9.7525 3.5635 6.1890 0.0049 -0.0151 0.5980 0.0147 -18.8822 -0.1260 -0.0338 27.4976 3.0686 0.0014 -5.5710 0.7906 0.0312 -1349.7228 -614.5136 -100.5136 0.0982 -0.6720 0.1791 16.9938 -0.5724 6.2152 -367.7656 -224.3927 -127.2488 1.1923 -0.2338 0.0349 0 -477.9771254 9.656E-9 1.093E-4 -7.2507586,2.6493972,4.6013614,0.0036703,-0.0112434,0.4446292 C01 [X(C7H11N1O2)] 0.000361 1.4487386 0.2465937 @ -0.000040344 0.000064066 0.000035541 0.000037617 0.000068475 0.000030852 0.000002923 -0.000397981 -0.000109081 0.000000464 0.000217752 0.000072474 -0.000154260 -0.000294377 0.000039774 0.000152162 -0.000296185 0.000035191 0.000304570 0.000107434 -0.000027714 -0.000304188 0.000103210 -0.000013750 0.000085586 0.000065476 0.000038156 -0.000085250 0.000066055 0.000036992 0.000000122 0.000015132 0.000028272 -0.000000209 0.000019047 -0.000053390 0.000007007 0.000098297 -0.000049029 -0.000006270 0.000096687 -0.000049425 -0.000032105 -0.000018395 -0.000022517 -0.000042504 -0.000023323 0.000042872 -0.000020020 0.000018503 -0.000030427 0.000020122 0.000018465 -0.000030107 0.000042176 -0.000022846 0.000042770 0.000031946 -0.000018210 -0.000022721 0.000000454 0.000112718 0.000005267 130.0804 AuxInfo=1/0/N:9,10,4,5,6,7,8,3,1,2/E:(1,2)(4,5)(6,7)(9,10)/CRV:6.3,7.3,9.1,10.1/rA:21O1O1NCCCC3C3CCHHHHHHHHHHH/rB:;;;s4;s4;s1s3s5;s2s3s6;s5;s6;s4;s4;s5;s6;s9;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000264790 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:9,10,4,5,6,7,8,3,1,2/E:(1,2)(4,5)(6,7)(9,10)/CRV:6.3,7.3,9.1,10.1/rA:21O1O1NCCCC3C3CCHHHHHHHHHHH/rB:;;;s4;s4;s1s3s5;s2s3s6;s5;s6;s4;s4;s5;s6;s9;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25489.inp" -scrdir="/scratch/" chk=000264790-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 000264790 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 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 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 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 (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| 0.000424 0.000110 0.008222 0.002770 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.682244e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 542.2138991536 122 284 122 38 38 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 21 21 21 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 0 130.0804 AuxInfo=1/0/N:9,10,4,5,6,7,8,3,1,2/E:(1,2)(4,5)(6,7)(9,10)/CRV:6.3,7.3,9.1,10.1/rA:21O1O1NCCCC3C3CCHHHHHHHHHHH/rB:;;;s4;s4;s1s3s5;s2s3s6;s5;s6;s4;s4;s5;s6;s9;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.619912 0.000000 2.312517 2.312524 0.000000 3.699449 3.699439 2.783200 0.000000 2.475405 4.243190 2.500295 1.546990 0.000000 4.243173 2.475417 2.500290 1.546995 2.570814 0.000000 1.259061 3.658039 1.415114 2.537524 1.534113 2.986220 0.000000 3.658041 1.259063 1.415122 2.537508 2.986236 1.534113 2.553299 0.000000 2.881333 5.667197 3.778122 2.577527 1.542478 3.953669 2.531820 4.424025 0.000000 5.667228 2.881355 3.778156 2.577535 3.953669 1.542472 4.424050 2.531824 5.154893 0.000000 3.873835 3.873788 3.018822 1.108579 2.184456 2.184467 2.843179 2.843128 2.806952 2.807010 0.000000 4.582401 4.582396 3.849559 1.105658 2.176811 2.176812 3.488120 3.488109 2.812144 2.812116 1.777677 0.000000 2.946820 4.530791 2.955076 2.167474 1.113025 2.798126 2.120784 3.323220 2.167570 4.232434 3.088878 2.492573 0.000000 4.530652 2.946856 2.954993 2.167467 2.798070 1.113027 3.323090 2.120788 4.232418 2.167576 3.088880 2.492596 2.563595 0.000000 3.935153 6.320498 4.641584 2.860848 2.186423 4.288752 3.488235 5.068326 1.104560 5.340039 3.200543 2.648483 2.481280 4.442024 0.000000 3.124199 5.805765 3.979870 2.816155 2.193184 4.258585 2.861003 4.628143 1.105038 5.285932 2.591691 3.138156 3.095522 4.782290 1.790968 0.000000 2.598181 6.226674 4.114769 3.530080 2.190202 4.755570 2.717676 5.008277 1.102123 6.078122 3.799775 3.833880 2.538178 4.920431 1.795829 1.782598 0.000000 6.226713 2.598280 4.114831 3.530090 4.755571 2.190198 5.008307 2.717727 6.078125 1.102123 3.799846 3.833843 4.920449 2.538155 6.318703 6.253349 6.931066 0.000000 5.805874 3.124120 3.979921 2.816208 4.258638 2.193178 4.628237 2.860954 5.285981 1.105038 2.591804 3.138178 4.782351 3.095529 5.536709 5.183468 6.253386 1.782591 0.000000 6.320480 3.935200 4.641593 2.860819 4.288706 2.186419 5.068308 3.488244 5.340000 1.104560 3.200559 2.648411 4.441981 2.481321 5.295116 5.536618 6.318670 1.795827 1.790972 0.000000 2.486295 2.486305 1.028549 3.793146 3.423528 3.423527 2.077573 2.077584 4.568955 4.569003 3.911666 4.870882 3.843265 3.843184 5.512693 4.694580 4.747580 4.747668 4.694639 5.512719 0.000000 C7H11NO2 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 0 130.0804 AuxInfo=1/0/N:9,10,4,5,6,7,8,3,1,2/E:(1,2)(4,5)(6,7)(9,10)/CRV:6.3,7.3,9.1,10.1/rA:21O1O1NCCCC3C3CCHHHHHHHHHHH/rB:;;;s4;s4;s1s3s5;s2s3s6;s5;s6;s4;s4;s5;s6;s9;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 2.1079960 1.0572415 0.7325316 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= 3403 NPrTT= 17263 LenC2= 3286 LenP2D= 11914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.76D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -477.668848249254 -477.467903827198 0.200944422055 -477.867169642293 -0.399265815095 -477.967268442528 -0.100098800235 -477.973775039606 -0.006506597078 -477.976998725782 -0.003223686177 -477.977093584390 -0.000094858608 -477.977097936004 -0.000004351613 -477.977129218530 -0.000031282526 -477.977129182935 0.000000035595 -477.977129325293 -0.000000142357 -477.977129402783 -0.000000077490 -477.977129412803 -0.000000010020 -477.977129412969 -0.000000000167 -477.977129412994 -0.000000000025 -477.977129413002 -0.000000000009 -477.977129412992 0.000000000010 -477.977129413 17 4.756853674534e+02 -2.199848708468e+03 7.039723124481e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29210174. IVT= 64912 IEndB= 64912 NGot= 402653184 MDV= 374437017 LenX= 374437017 LenY= 374421692 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= 7503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29208271. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.84D-15 1.52D-09 XBig12= 1.91D+02 1.12D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.84D-15 1.52D-09 XBig12= 1.23D+02 2.58D+00. 63 vectors produced by pass 2 Test12= 4.84D-15 1.52D-09 XBig12= 1.26D-01 6.31D-02. 63 vectors produced by pass 3 Test12= 4.84D-15 1.52D-09 XBig12= 4.03D-05 8.81D-04. 34 vectors produced by pass 4 Test12= 4.84D-15 1.52D-09 XBig12= 5.08D-09 1.50D-05. 4 vectors produced by pass 5 Test12= 4.84D-15 1.52D-09 XBig12= 7.72D-13 1.45D-07. 1 vectors produced by pass 6 Test12= 4.84D-15 1.52D-09 XBig12= 3.22D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 291 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.992 0.000 84.458 0.001 -2.145 60.007 208.283 -0.001 135.924 0.003 -8.003 101.759 (Enter /mnt/data/applications/G09/g09/l716.exe) PT561.200S Mon Mar 5 23:33:12 2018 -18.76313 -18.76313 -14.05610 -10.02708 -10.02707 -9.93630 -9.93629 -9.92183 -9.89735 -9.89734 -0.98401 -0.96749 -0.86248 -0.76669 -0.71787 -0.63130 -0.62067 -0.59735 -0.55514 -0.51486 -0.45829 -0.45203 -0.42507 -0.40996 -0.39589 -0.37576 -0.37459 -0.36271 -0.35468 -0.35238 -0.33796 -0.32745 -0.31569 -0.30961 -0.29895 -0.25449 -0.23641 -0.21878 -0.08098 -0.02564 0.06173 0.06996 0.08535 0.09606 0.10703 0.12193 0.12379 0.13051 0.14485 0.15953 0.16312 0.16693 0.17056 0.18083 0.18308 0.19338 0.21133 0.21812 0.22760 0.24916 0.25917 0.27470 0.28360 0.28806 0.30192 0.30221 0.33975 0.34277 0.34977 0.35022 0.38632 0.40373 0.40811 0.42470 0.43692 0.44763 0.47338 0.48322 0.50935 0.52240 0.52788 0.59620 0.63676 0.64357 0.69254 0.72575 0.76073 0.76453 0.78867 0.80185 0.84558 0.86882 0.87287 0.91232 0.93247 0.94417 0.96449 1.00721 1.02458 1.04535 1.09381 1.09473 1.10329 1.14957 1.18913 1.21434 1.22613 1.31935 1.33332 1.45614 1.66472 1.68004 22.35894 22.44043 22.53275 22.59171 22.61914 22.64719 22.65366 31.45328 41.53445 41.53574 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 O O N C C C C C C C H H H H H H H H H H H -0.223189 -0.223185 -0.356649 -0.438708 -0.134985 -0.134981 0.145649 0.145660 -0.710333 -0.710332 0.219259 0.221532 0.241946 0.241945 0.210653 0.219294 0.254408 0.254401 0.219296 0.210652 0.347666 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.223189 -0.223185 -0.008982 0.002083 0.106960 0.106965 0.145649 0.145660 -0.025978 -0.025983 0.00000 -2.48578321e-05 -1.44301194e+00 2.78089643e-01 1.11991517e+02 -3.37748446e-04 8.44575989e+01 5.36014219e-04 -2.14471195e+00 6.00073558e+01 -11.0849 -10.8110 -0.0008 -0.0006 -0.0003 12.5506 49.8241 132.7868 137.9966 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 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