Gaussian 09 GINC-KIMIK2132 CBGUSER 000035563 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 246.11279999999988 0 1 AuxInfo=1/0/N:16,17,18,10,11,12,13,14,15,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2,13.1,14.1,15.1/rA:27OOOO1O1O1N2N2N2C3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;;;;;s7s8;s7s9;s8s9;s1s4s10;s2s5s11;s3s6s12;s1;s2;s3;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20454.inp" -scrdir="/scratch/" chk=000035563.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035563 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 5 6 7 7 8 8 9 9 10 11 12 16 16 16 17 17 17 18 18 18 13 16 14 17 15 18 13 14 15 10 11 10 12 11 12 13 14 15 19 20 21 22 23 24 25 26 27 1.3699 1.4316 1.37 1.4316 1.37 1.4317 1.241 1.2409 1.2411 1.3429 1.3428 1.3428 1.3428 1.3428 1.3428 1.4495 1.4494 1.4493 1.094 1.094 1.0931 1.0939 1.0932 1.0939 1.094 1.0938 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 15 10 10 11 7 7 8 7 7 9 8 8 9 1 1 4 2 2 5 3 3 6 1 1 1 19 19 20 2 2 2 22 22 23 3 3 3 25 25 26 1 2 3 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 16 17 18 11 12 12 8 13 13 9 14 14 9 15 15 4 10 10 5 11 11 6 12 12 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 117.0566 117.0587 117.0673 113.3722 113.3663 113.3696 126.6283 116.6907 116.681 126.6257 116.6807 116.6936 126.6379 116.7016 116.6605 123.6132 111.77 124.6168 123.6054 111.7658 124.6288 123.5902 111.7726 124.6371 110.1344 110.1389 108.1611 110.6861 108.8292 108.8313 110.1474 108.1562 110.141 108.8217 110.6888 108.8254 110.1321 110.1367 108.1596 110.6938 108.8312 108.8275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 13 17 17 14 14 14 18 18 15 15 15 11 11 10 10 12 12 10 10 12 12 11 11 7 7 8 8 7 7 9 9 8 8 9 9 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 16 16 16 14 14 17 17 17 15 15 18 18 18 10 10 11 11 10 10 12 12 11 11 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 10 19 20 21 5 11 22 23 24 6 12 25 26 27 8 13 9 14 7 13 9 15 7 14 8 15 1 4 1 4 2 5 2 5 3 6 3 6 -0.0125 -179.9423 61.1846 -61.1723 -179.9964 0.0005 -179.9497 -61.1843 -179.9988 61.186 -0.009 -179.94 61.1927 -61.1708 -179.9882 0.0055 179.963 -0.0032 -179.9351 -0.0116 -179.9691 0.0169 179.9426 0.0076 179.9395 -0.0151 -179.9408 -0.0676 -179.9966 179.8942 -0.0347 -0.0492 -179.9988 -179.988 0.0624 -0.061 -179.9912 179.8722 -0.058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 162 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 27 27 27 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= 8001 NPrTT= 42021 LenC2= 6882 LenP2D= 22367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.16D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01272 0.01273 0.01274 0.01434 0.01435 0.01437 0.01654 0.01654 0.01656 0.01984 0.02030 0.02033 0.02088 0.02089 0.02090 0.02448 0.02448 0.02449 0.10282 0.10284 0.10423 0.10751 0.10753 0.10756 0.12201 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16439 0.22503 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25080 0.25750 0.27452 0.34353 0.34357 0.34363 0.34369 0.34372 0.34421 0.34449 0.34455 0.34763 0.35271 0.38317 0.38336 0.40746 0.40759 0.41334 0.50975 0.50987 0.51037 0.51799 0.51811 0.56529 0.56579 0.56602 0.59580 0.86628 0.86672 0.87173 RFO step: Lambda=-2.51376449D-05 EMin= 1.27181485D-02 1 2 3 0.00164626 0.00000340 0.00000000 0.00000358 0.00000268 0.00000268 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 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 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 2.61459 2.80107 2.61546 2.80101 2.61326 2.80067 2.35996 2.35913 2.35950 2.58456 2.58526 2.58409 2.58413 2.58358 2.58406 2.87763 2.87783 2.87823 2.08550 2.08549 2.07542 2.08553 2.07547 2.08553 2.08556 2.08556 2.07532 2.00971 2.00900 2.01117 2.00226 2.00386 2.00476 2.18614 2.07774 2.01931 2.18527 2.07716 2.02076 2.18408 2.07721 2.02190 2.17559 1.93913 2.16846 2.17608 1.93829 2.16881 2.17807 1.93651 2.16860 1.92364 1.92362 1.82620 1.90156 1.94408 1.94408 1.92371 1.82633 1.92373 1.94409 1.90127 1.94408 1.92330 1.92329 1.82581 1.90203 1.94434 1.94435 -0.00031 -3.14143 1.04978 -1.04972 -3.14156 -0.00015 -3.14146 -1.04961 -3.14158 1.04964 -0.00036 -3.14147 1.04994 -1.04971 -3.14148 0.00022 -3.14153 -0.00016 -3.14140 -0.00024 3.14150 0.00020 3.14151 0.00013 3.14137 -0.00015 -3.14146 -0.00128 3.14079 3.14017 -0.00094 -0.00029 3.14159 -3.14156 0.00032 -0.00146 3.14060 3.13987 -0.00125 -0.00014 0.00098 -0.00014 0.00098 -0.00015 0.00099 -0.00056 -0.00054 -0.00055 -0.00059 -0.00035 -0.00028 -0.00051 -0.00046 -0.00022 -0.00078 -0.00080 -0.00080 -0.00029 -0.00029 -0.00025 -0.00030 -0.00024 -0.00030 -0.00029 -0.00030 -0.00025 -0.00023 -0.00023 -0.00026 0.00035 0.00019 0.00005 -0.00031 0.00006 0.00025 -0.00020 0.00001 0.00019 -0.00009 -0.00002 0.00011 -0.00003 0.00005 -0.00002 -0.00004 0.00005 -0.00001 -0.00006 0.00009 -0.00003 -0.00021 -0.00021 -0.00021 0.00045 0.00007 0.00007 -0.00020 -0.00021 -0.00021 0.00007 0.00045 0.00007 -0.00021 -0.00021 -0.00020 0.00044 0.00007 0.00007 0.00001 -0.00001 0.00015 -0.00015 0.00000 0.00001 -0.00001 -0.00015 0.00000 0.00015 0.00001 -0.00001 0.00014 -0.00014 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00009 0.00283 0.00012 0.00282 0.00006 0.00281 -0.00067 -0.00069 -0.00068 -0.00031 -0.00025 0.00007 -0.00029 0.00003 0.00009 0.00114 0.00113 0.00114 -0.00026 -0.00026 -0.00037 -0.00026 -0.00037 -0.00026 -0.00026 -0.00026 -0.00037 -0.00093 -0.00095 -0.00093 -0.00059 -0.00062 -0.00066 0.00067 -0.00027 -0.00040 0.00063 -0.00029 -0.00034 0.00058 -0.00022 -0.00036 -0.00001 -0.00008 0.00009 0.00001 -0.00009 0.00008 0.00006 -0.00011 0.00005 -0.00119 -0.00119 -0.00029 0.00018 0.00122 0.00122 -0.00119 -0.00030 -0.00118 0.00122 0.00017 0.00122 -0.00120 -0.00120 -0.00028 0.00017 0.00123 0.00123 -0.00006 0.00004 -0.00067 0.00066 0.00000 -0.00002 0.00004 0.00067 0.00000 -0.00066 -0.00007 0.00003 -0.00069 0.00067 -0.00001 0.00004 -0.00003 -0.00004 0.00007 -0.00004 0.00003 0.00005 -0.00007 0.00005 -0.00006 -0.00005 0.00006 -0.00004 0.00006 -0.00011 0.00000 -0.00008 -0.00002 0.00002 0.00008 -0.00003 0.00007 -0.00014 -0.00004 -0.00023 0.00156 -0.00024 0.00157 -0.00024 0.00160 -0.00022 -0.00020 -0.00021 -0.00082 -0.00038 -0.00041 -0.00066 -0.00074 -0.00028 -0.00229 -0.00232 -0.00232 -0.00068 -0.00068 -0.00051 -0.00069 -0.00050 -0.00069 -0.00069 -0.00069 -0.00051 -0.00084 -0.00082 -0.00093 0.00183 0.00122 0.00069 -0.00178 0.00057 0.00121 -0.00126 0.00038 0.00089 -0.00069 0.00016 0.00053 0.00029 -0.00006 -0.00023 0.00023 -0.00004 -0.00019 0.00011 0.00015 -0.00026 -0.00057 -0.00055 -0.00226 0.00351 -0.00019 -0.00020 -0.00054 -0.00223 -0.00058 -0.00023 0.00353 -0.00022 -0.00058 -0.00056 -0.00221 0.00347 -0.00019 -0.00020 0.00098 -0.00087 0.00180 -0.00184 -0.00002 0.00055 -0.00063 -0.00184 -0.00002 0.00182 0.00099 -0.00076 0.00173 -0.00185 -0.00006 -0.00035 0.00017 0.00041 -0.00046 0.00037 -0.00013 -0.00046 0.00040 -0.00049 0.00036 0.00051 -0.00032 0.00056 -0.00128 0.00102 -0.00082 0.00091 -0.00026 0.00012 -0.00105 0.00029 -0.00145 0.00107 -0.00067 -0.00014 0.00439 -0.00012 0.00439 -0.00018 0.00441 -0.00090 -0.00089 -0.00089 -0.00113 -0.00063 -0.00034 -0.00095 -0.00070 -0.00019 -0.00115 -0.00119 -0.00118 -0.00094 -0.00094 -0.00088 -0.00095 -0.00087 -0.00095 -0.00095 -0.00095 -0.00088 -0.00177 -0.00177 -0.00185 0.00124 0.00059 0.00003 -0.00111 0.00029 0.00082 -0.00064 0.00009 0.00055 -0.00011 -0.00006 0.00017 0.00028 -0.00013 -0.00015 0.00024 -0.00014 -0.00010 0.00018 0.00003 -0.00021 -0.00177 -0.00175 -0.00255 0.00368 0.00102 0.00101 -0.00174 -0.00253 -0.00177 0.00099 0.00369 0.00100 -0.00179 -0.00177 -0.00249 0.00363 0.00103 0.00102 0.00092 -0.00083 0.00113 -0.00118 -0.00002 0.00053 -0.00059 -0.00118 -0.00001 0.00116 0.00092 -0.00072 0.00105 -0.00119 -0.00007 -0.00031 0.00013 0.00037 -0.00040 0.00032 -0.00010 -0.00041 0.00033 -0.00044 0.00031 0.00046 -0.00026 0.00052 -0.00122 0.00092 -0.00082 0.00083 -0.00028 0.00014 -0.00097 0.00026 -0.00138 0.00093 -0.00070 2.61445 2.80545 2.61534 2.80541 2.61307 2.80508 2.35906 2.35824 2.35861 2.58342 2.58463 2.58375 2.58318 2.58288 2.58387 2.87647 2.87664 2.87706 2.08456 2.08455 2.07454 2.08458 2.07460 2.08458 2.08461 2.08461 2.07444 2.00794 2.00722 2.00931 2.00349 2.00445 2.00479 2.18503 2.07803 2.02012 2.18463 2.07724 2.02131 2.18397 2.07715 2.02206 2.17587 1.93900 2.16831 2.17632 1.93816 2.16871 2.17825 1.93654 2.16840 1.92187 1.92187 1.82364 1.90523 1.94510 1.94509 1.92197 1.82379 1.92196 1.94507 1.90496 1.94508 1.92152 1.92152 1.82332 1.90566 1.94538 1.94537 0.00061 3.14093 1.05091 -1.05089 -3.14158 0.00038 3.14114 -1.05079 -3.14159 1.05080 0.00056 3.14099 1.05098 -1.05090 -3.14155 -0.00008 -3.14140 0.00021 3.14139 0.00008 3.14140 -0.00020 -3.14134 -0.00031 -3.14151 0.00031 3.14146 -0.00076 3.13957 3.14109 -0.00177 0.00055 3.14131 -3.14142 -0.00065 -0.00121 3.13923 3.14080 -0.00195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000989 0.000293 0.005140 0.001647 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.710746e-05 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 1 1 2 2 3 3 4 5 6 7 7 8 8 9 9 10 11 12 16 16 16 17 17 17 18 18 18 13 16 14 17 15 18 13 14 15 10 11 10 12 11 12 13 14 15 19 20 21 22 23 24 25 26 27 1.3836 1.4823 1.384 1.4822 1.3829 1.482 1.2488 1.2484 1.2486 1.3677 1.3681 1.3674 1.3675 1.3672 1.3674 1.5228 1.5229 1.5231 1.1036 1.1036 1.0983 1.1036 1.0983 1.1036 1.1036 1.1036 1.0982 -DE/DX = -0.0001|-DE/DX = 0.001|-DE/DX = -0.0001|-DE/DX = 0.001|-DE/DX = -0.0001|-DE/DX = 0.001|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002 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 13 14 15 10 10 11 7 7 8 7 7 9 8 8 9 1 1 4 2 2 5 3 3 6 1 1 1 19 19 20 2 2 2 22 22 23 3 3 3 25 25 26 1 2 3 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 16 17 18 11 12 12 8 13 13 9 14 14 9 15 15 4 10 10 5 11 11 6 12 12 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 115.1477 115.107 115.2313 114.7209 114.8128 114.8643 125.2568 119.0456 115.6977 125.2067 119.0123 115.781 125.1386 119.0152 115.8462 124.6523 111.104 124.2436 124.6801 111.056 124.2639 124.7942 110.9539 124.2518 110.2164 110.2155 104.6333 108.9513 111.3874 111.3876 110.2205 104.6409 110.2216 111.3879 108.9346 111.3875 110.1971 110.1966 104.611 108.9783 111.4027 111.403 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001 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 16 16 13 13 13 17 17 14 14 14 18 18 15 15 15 11 11 10 10 12 12 10 10 12 12 11 11 7 7 8 8 7 7 9 9 8 8 9 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 13 13 16 16 16 14 14 17 17 17 15 15 18 18 18 10 10 11 11 10 10 12 12 11 11 12 12 13 13 13 13 14 14 14 14 15 15 15 4 10 19 20 21 5 11 22 23 24 6 12 25 26 27 8 13 9 14 7 13 9 15 7 14 8 15 1 4 1 4 2 5 2 5 3 6 3 -0.018 180.0094 60.1477 -60.1443 -179.9982 -0.0085 180.0079 -60.138 -179.9991 60.1397 -0.0207 180.0068 60.1569 -60.1442 -179.9937 0.0127 -179.9962 -0.0091 180.0113 -0.0138 179.9948 0.0115 -180.0048 0.0072 -180.0126 -0.0085 180.0074 -0.0733 179.954 179.9186 -0.054 -0.0165 179.9997 -179.998 0.0183 -0.0839 179.9434 179.9012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.11279999999988 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6.238203 7.097184 0.000000 2.332126 6.229916 4.816030 0.000000 6.231118 2.332450 6.403577 7.201345 0.000000 7.153193 6.406129 2.332788 6.391904 5.013402 0.000000 2.686654 2.685336 4.943112 3.648769 3.648604 5.049730 0.000000 3.632892 4.944692 2.682615 2.825540 5.047501 3.648354 2.428913 0.000000 4.944900 3.633332 3.632163 5.045954 2.827401 2.828963 2.428455 2.427397 0.000000 2.397991 4.052319 4.049413 2.453294 4.754768 4.755423 1.367688 1.367441 2.731112 0.000000 4.053987 2.397763 4.699946 4.754893 2.453243 4.192615 1.368062 2.732063 1.367171 2.303721 0.000000 4.702048 4.702196 2.395544 4.189575 4.191373 2.453471 2.733621 1.367460 1.367424 2.304189 2.304593 0.000000 1.383583 5.001178 4.933575 1.248837 6.119970 6.083333 2.492331 2.448388 4.253458 1.522774 3.715226 3.687568 0.000000 5.002706 1.384040 6.055022 6.120057 1.248399 5.110647 2.492317 4.254542 2.449372 3.714991 1.522882 3.688595 4.984557 0.000000 6.089437 6.057605 1.382875 5.167240 5.110212 1.248596 4.256339 2.492034 2.450638 3.715355 3.689306 1.523096 4.940148 4.898419 0.000000 1.482260 5.940402 7.319294 2.741649 7.676923 8.478437 4.168323 4.863343 6.401941 3.767430 5.535993 6.049986 2.419589 6.438042 7.354966 0.000000 5.940161 1.482233 8.439056 7.675639 2.741523 7.502451 4.166976 6.401808 4.863996 5.534292 3.767022 6.050327 6.436388 2.419401 7.314594 7.138805 0.000000 7.690941 8.441163 1.482049 6.122329 7.503512 2.745287 6.401092 4.163938 4.865445 5.531087 6.050190 3.766221 6.362958 7.314793 2.419938 8.716769 9.727621 0.000000 2.132039 6.571749 7.372938 2.725775 8.213811 8.683199 4.676618 5.071175 6.779024 4.119236 6.014910 6.310879 2.712954 6.994285 7.527467 1.103598 7.792878 8.717671 0.000000 2.132027 6.570767 7.374719 2.725931 8.213387 8.683844 4.676173 5.071844 6.779204 4.119307 6.014635 6.311434 2.712915 6.993757 7.528402 1.103596 7.791731 8.719652 1.796366 0.000000 2.055676 5.849411 8.229832 3.805088 7.815209 9.207926 4.548933 5.673037 6.920460 4.452524 5.893938 6.755731 3.297145 6.567379 8.141892 1.098263 6.884124 9.658368 1.818820 1.818820 0.000000 6.570958 2.132081 8.658776 8.212554 2.725565 7.562869 4.675182 6.779206 5.072342 6.013270 4.118853 6.311726 6.992556 2.712527 7.482015 7.792209 1.103616 9.888464 8.335539 8.525853 7.564912 0.000000 5.849020 2.055775 9.149888 7.813927 3.805089 8.405379 4.547731 6.920160 5.673638 5.892206 4.452414 6.755950 6.565646 3.297314 8.108816 6.884011 1.098293 10.496650 7.565796 7.564359 6.469455 1.818865 0.000000 6.571480 2.132095 8.659313 8.212437 2.725501 7.562651 4.675202 6.779273 5.072314 6.013304 4.118794 6.311734 6.992615 2.712557 7.482080 7.792757 1.103616 9.889041 8.527290 8.334887 7.565790 1.796210 1.818860 0.000000 8.218849 8.662282 2.131637 6.751895 7.564999 2.729961 6.779865 4.673224 5.074821 6.011386 6.312863 4.118953 6.924719 7.483460 2.713521 9.288177 9.889561 1.103631 9.224032 9.399124 10.202103 9.927874 10.702182 10.089550 0.000000 8.218750 8.663309 2.131632 6.750423 7.566481 2.730028 6.780105 4.672660 5.075537 6.011065 6.313518 4.118963 6.923982 7.484617 2.713422 9.287848 9.890860 1.103633 9.396746 9.225209 10.202187 10.090529 10.703349 9.929781 1.796725 0.000000 7.850921 9.148847 2.055161 6.027479 8.404007 3.808196 6.915748 4.541851 5.672675 5.885304 6.752736 4.449391 6.479024 8.106119 3.296767 8.725679 10.494028 1.098214 8.646309 8.648809 9.727929 10.698491 11.199653 10.699320 1.818971 1.818976 0.000000 0.4041474 0.3064360 0.1748753 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 42021 LenC2= 6806 LenP2D= 21987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.35D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -962.339051933042 -962.218198626053 0.120853306989 -962.305143693343 -0.086945067289 -959.865282756037 2.439860937306 -960.568740550175 -0.703457794138 -962.585234029770 -2.016493479595 -962.543440799083 0.041793230687 -962.661862022712 -0.118421223629 -962.723163371593 -0.061301348881 -962.726451224121 -0.003287852528 -962.727482112855 -0.001030888734 -962.727552037162 -0.000069924307 -962.727580615087 -0.000028577925 -962.727591250049 -0.000010634962 -962.727544504206 0.000046745843 -962.727542722873 0.000001781332 -962.727544884260 -0.000002161387 -962.727544860879 0.000000023381 -962.727544920730 -0.000000059851 -962.727544926036 -0.000000005306 -962.727544926309 -0.000000000273 -962.727544926309 0.000000000000 -962.727544926310 -0.000000000001 -962.727544926 23 9.600800307840e+02 -4.871375949097e+03 1.641055228233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153739. IVT= 138988 IEndB= 138988 NGot= 4160749568 MDV= 3966536030 LenX= 3966536030 LenY= 3966496385 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05902561e+00 -1.08995637e+00 3.09046274e-03 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 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.009038715 0.022405787 -0.000041406 0.003790931 -0.024100409 0.000011499 -0.015370830 -0.018822998 -0.000052426 0.011369987 -0.013642284 -0.000052751 0.002665889 0.017181929 0.000045667 0.005649416 0.016401866 -0.000042354 -0.007580515 -0.002287172 -0.000039286 0.003840260 -0.011973375 -0.000050644 0.003294167 0.013848041 -0.000048657 -0.003500899 0.002155861 -0.000026740 -0.001437284 -0.003543811 0.000096304 -0.000565925 -0.004177282 0.000025041 -0.007423373 -0.033642437 0.000105598 -0.023672370 0.025661721 -0.000102891 0.034120083 0.010501892 0.000092860 -0.007571799 -0.018515975 0.000007213 -0.016092512 0.011781852 0.000017822 0.019783528 0.002483158 0.000086839 0.004143353 -0.006117091 0.003236939 0.004121117 -0.006109255 -0.003216532 -0.004150433 0.005708719 -0.000002310 0.000402203 0.007441356 0.003301069 -0.000556740 -0.007015345 -0.000005036 0.000393862 0.007444216 -0.003295012 0.003177474 0.006654191 0.003294743 0.003206503 0.006695505 -0.003346673 -0.002997379 -0.006418660 0.000001125 0.034120083 0.010292256 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -962.749002138134 -962.749108774083 -0.000106635949 -962.748999278906 0.000109495178 -962.749203613488 -0.000204334582 -962.749211372011 -0.000007758523 -962.749181196246 0.000030175765 -962.749180226969 0.000000969278 -962.749181397296 -0.000001170328 -962.749181407288 -0.000000009992 -962.749181447681 -0.000000040393 -962.749181450638 -0.000000002957 -962.749181450860 -0.000000000221 -962.749181450873 -0.000000000014 -962.749181450881 -0.000000000008 -962.749181451 14 9.587517471495e+02 -4.804995047972e+03 1.608866591287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153739. IVT= 138988 IEndB= 138988 NGot= 4160749568 MDV= 3966536030 LenX= 3966536030 LenY= 3966496385 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.829411 -18.828201 -18.826555 -18.784277 -18.783011 -18.781668 -14.060385 -14.060104 -14.060008 -10.055423 -10.054148 -10.052871 -10.033069 -10.032959 -10.032718 -9.964765 -9.963584 -9.961494 -1.035527 -1.033237 -1.031812 -0.990388 -0.955157 -0.953992 -0.952590 -0.877169 -0.876282 -0.715700 -0.707940 -0.690275 -0.658204 -0.649255 -0.594039 -0.547947 -0.532348 -0.527141 -0.500187 -0.476506 -0.466707 -0.465725 -0.443754 -0.442368 -0.426254 -0.421956 -0.420753 -0.417520 -0.397733 -0.389707 -0.386201 -0.385352 -0.383174 -0.361475 -0.343506 -0.325018 -0.324258 -0.324254 -0.321845 -0.320034 -0.277037 -0.275753 -0.274143 -0.266407 -0.256302 -0.246956 -0.240680 -0.232964 -0.151337 -0.151124 -0.088400 -0.018655 -0.017079 0.025860 0.027849 0.034059 0.049461 0.079382 0.083468 0.087072 0.124431 0.128757 0.132475 0.142373 0.151641 0.155600 0.160049 0.161218 0.163536 0.172744 0.175765 0.181339 0.204550 0.212181 0.215228 0.216624 0.216949 0.224246 0.227739 0.228879 0.233761 0.236515 0.255647 0.257070 0.263662 0.290310 0.290579 0.293306 0.301076 0.307914 0.320355 0.321170 0.335834 0.350731 0.365748 0.384803 0.391956 0.400714 0.427931 0.430670 0.435629 0.447689 0.471065 0.472104 0.476531 0.479953 0.496092 0.499608 0.514175 0.521152 0.538044 0.556403 0.584456 0.608244 0.631587 0.666826 0.669781 0.670852 0.687940 0.705665 0.721168 0.721895 0.734435 0.743922 0.767096 0.775256 0.809179 0.814988 0.815105 0.822122 0.822401 0.836992 0.847672 0.862538 0.878378 0.902597 0.934548 0.984299 0.998670 0.999071 1.023209 1.029304 1.030523 1.032677 1.055617 1.073261 1.078641 1.102313 1.102940 1.108562 1.190893 1.259096 1.318653 1.342021 1.440554 1.442167 1.622464 1.652179 1.663861 1.708696 1.714029 1.736931 22.276957 22.384776 22.390612 22.489989 22.492633 22.494895 22.545266 22.551109 22.559900 31.430863 31.506652 31.507353 41.478357 41.490787 41.492624 41.520339 41.521617 41.534590 29.115552 29.115570 29.115531 29.116787 29.116763 29.116781 22.044006 22.044018 22.044147 15.955424 15.955464 15.955538 15.954304 15.954441 15.954493 15.958259 15.958264 15.958258 2.432931 2.486928 2.487935 1.894124 2.818966 2.818837 2.823143 2.128864 2.150234 1.753460 1.812189 1.694871 1.744382 1.792547 1.640688 1.727097 1.946549 2.046791 1.795122 1.702851 1.209645 1.674501 1.350293 1.350771 1.280227 2.310182 2.176800 2.339866 1.544166 1.626381 1.553743 1.289126 1.284700 1.586753 2.156190 1.705803 1.822709 2.045364 2.202437 2.207295 2.317532 2.316632 2.316567 2.171189 2.239173 2.492237 2.308465 2.365021 2.012966 2.016514 2.330892 2.373243 2.374614 2.182852 2.163467 2.089437 2.414228 1.174407 1.256422 1.359248 2.687847 2.680251 2.458090 1.687547 2.199477 2.214768 1.125227 1.123385 1.129930 1.742947 1.675485 1.942773 1.205704 2.625084 1.142744 2.242815 1.141679 2.256444 2.026914 1.159909 1.573249 1.642899 1.679640 1.946571 2.478771 2.003088 1.279202 1.277396 2.040486 1.798665 1.278267 1.725103 1.552237 2.122973 2.455824 2.903152 2.119734 1.876042 3.273559 1.522069 1.483780 3.237388 2.735958 2.874500 2.892465 1.694450 1.665614 1.952236 2.094092 2.046472 3.779651 2.109361 2.272197 2.015879 2.445094 2.410953 2.529384 2.317943 2.362773 2.660554 2.663341 2.493845 2.568976 2.545217 2.558114 2.562577 2.571439 2.649110 2.701498 2.612536 2.661441 2.675111 2.956135 2.928817 2.786617 2.443179 2.683990 2.572674 2.770984 2.771168 2.880368 2.499572 2.499140 2.498297 2.654946 2.635184 2.614874 2.699405 2.733903 2.708181 2.964678 3.227063 3.856362 3.421047 4.187762 4.161189 5.061790 5.083332 5.063373 5.374959 5.380641 5.420913 57.413866 57.418238 57.418821 57.392081 57.391081 57.391668 57.385014 57.384261 57.383997 80.073976 80.068520 80.068527 105.849929 105.847991 105.848375 105.841241 105.841342 105.840188 9.587517471495D+02 PT814.800S Fri May 5 13:19:04 2017 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 O O O O O O N N N C C C C C C C C C H H H H H H H H H -0.207700 -0.209140 -0.207294 -0.185037 -0.182329 -0.183413 0.127061 0.120857 0.114939 -0.151644 -0.144544 -0.138096 0.192232 0.193634 0.194798 -0.511823 -0.511778 -0.511306 0.243754 0.243764 0.245322 0.244264 0.244573 0.244249 0.243553 0.243618 0.247487 0.00000 -18.78167 -14.06038 -14.06010 -14.06001 -10.05542 -10.05415 -10.05287 -10.03307 -10.03296 -10.03272 -9.96477 -9.96358 -9.96149 -1.03553 -1.03324 -1.03181 -0.99039 -0.95516 -0.95399 -0.95259 -0.87717 -0.87628 -0.71570 -0.70794 -0.69028 -0.65820 -0.64925 -0.59404 -0.54795 -0.53235 -0.52714 -0.50019 -0.47651 -0.46671 -0.46573 -0.44375 -0.44237 -0.42625 -0.42196 -0.42075 -0.41752 -0.39773 -0.38971 -0.38620 -0.38535 -0.38317 -0.36147 -0.34351 -0.32502 -0.32426 -0.32425 -0.32185 -0.32003 -0.27704 -0.27575 -0.27414 -0.26641 -0.25630 -0.24696 -0.24068 -0.23296 -0.15134 -0.15112 -0.08840 -0.01865 -0.01708 0.02586 0.02785 0.03406 0.04946 0.07938 0.08347 0.08707 0.12443 0.12876 0.13248 0.14237 0.15164 0.15560 0.16005 0.16122 0.16354 0.17274 0.17577 0.18134 0.20455 0.21218 0.21523 0.21662 0.21695 0.22425 0.22774 0.22888 0.23376 0.23651 0.25565 0.25707 0.26366 0.29031 0.29058 0.29331 0.30108 0.30791 0.32036 0.32117 0.33583 0.35073 0.36575 0.38480 0.39196 0.40071 0.42793 0.43067 0.43563 0.44769 0.47107 0.47210 0.47653 0.47995 0.49609 0.49961 0.51418 0.52115 0.53804 0.55640 0.58446 0.60824 0.63159 0.66683 0.66978 0.67085 0.68794 0.70567 0.72117 0.72189 0.73443 0.74392 0.76710 0.77526 0.80918 0.81499 0.81510 0.82212 0.82240 0.83699 0.84767 0.86254 0.87838 0.90260 0.93455 0.98430 0.99867 0.99907 1.02321 1.02930 1.03052 1.03268 1.05562 1.07326 1.07864 1.10231 1.10294 1.10856 1.19089 1.25910 1.31865 1.34202 1.44055 1.44217 1.62246 1.65218 1.66386 1.70870 1.71403 1.73693 22.27696 22.38478 22.39061 22.48999 22.49263 22.49489 22.54527 22.55111 22.55990 31.43086 31.50665 31.50735 41.47836 41.49079 41.49262 41.52034 41.52162 41.53459 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85922 0.95778 0.88981 1.07036 1.09513 1.24325 0.23577 0.28028 0.46190 1.13243 0.85923 0.95773 0.88972 0.97912 1.18604 1.24351 0.14620 0.37096 0.46228 1.13243 0.85922 0.95788 0.88961 0.99314 1.17318 1.24257 0.16907 0.34631 0.46129 1.13257 0.85909 0.98304 0.85534 1.19538 1.17472 0.99280 0.33829 0.29058 0.36339 1.13257 0.85908 0.98342 0.85575 1.30673 1.06373 0.99168 0.42700 0.20028 0.36206 1.13257 0.85908 0.98334 0.85583 1.29550 1.07464 0.99203 0.40322 0.22476 0.36242 1.15987 0.83008 0.90486 0.75648 1.15802 0.94164 0.79620 0.22864 -0.12748 0.25219 1.15987 0.83007 0.90530 0.75637 1.05033 1.04970 0.79510 0.05347 0.05779 0.25072 1.15987 0.83007 0.90569 0.75685 0.94129 1.15869 0.79413 -0.10460 0.22537 0.24922 1.17445 0.81399 0.78448 0.39060 0.86772 0.91707 0.75371 0.20458 0.00319 0.20555 1.17445 0.81400 0.78510 0.38687 0.89327 0.89136 0.75308 0.11399 0.09483 0.20484 1.17445 0.81401 0.78579 0.38328 0.91925 0.86547 0.75234 0.02330 0.18754 0.20384 1.17457 0.81383 0.79963 0.26621 0.80421 0.90694 0.74827 0.03853 0.09592 0.16426 1.17457 0.81384 0.80007 0.26299 0.82842 0.88251 0.74904 0.05958 0.07438 0.16431 1.17456 0.81385 0.80043 0.25784 0.87919 0.83190 0.74958 0.08782 0.04705 0.16446 1.17437 0.81431 0.75293 0.67599 0.95085 0.69829 0.98111 0.19010 0.06142 0.19880 1.17437 0.81431 0.75290 0.67608 0.79386 0.85510 0.98128 0.12183 0.12926 0.19924 1.17437 0.81431 0.75302 0.67622 0.66782 0.98153 0.98099 0.05764 0.19373 0.19791 0.50864 0.24444 0.50865 0.24443 0.51196 0.24443 0.50860 0.24407 0.51201 0.24511 0.50860 0.24407 0.50863 0.24474 0.50863 0.24474 0.51178 0.24277 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 O O O O O O N N N C C C C C C C C C H H H H H H H H H -0.225927 -0.227227 -0.224710 -0.185200 -0.182296 -0.183407 0.099500 0.091264 0.083424 -0.115345 -0.111798 -0.109266 0.187609 0.190303 0.193305 -0.498173 -0.498227 -0.497528 0.246922 0.246925 0.243614 0.247325 0.242880 0.247328 0.246625 0.246632 0.245448 0.00000 -1.01461757e+00 -1.03332567e+00 2.03950604e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5789 -2.6265 0.0052 3.6809 -70.2365 -111.2390 -97.6948 -0.5740 0.0133 -0.0058 22.8202 -18.1823 -4.6380 -0.5740 0.0133 -0.0058 47.2400 -84.2433 -0.2268 -103.3083 19.4997 0.0354 4.8439 5.0472 0.0002 0.0285 -2970.2848 -3059.9526 -107.1077 -212.2841 0.2209 189.3999 -0.1120 -0.1662 0.1937 -1020.9589 -688.9852 -498.7836 0.0873 -0.0936 2.0756 0 -962.7491815 3.098E-9 5.055E-4 16.9662891,-13.5180617,-3.4482274,-0.4267765,0.0099056,-0.0043182 C01 [X(C9H9N3O6)] -1.0146176 -1.0333257 0.0020395 @ 0.000305448 0.001045220 -0.000015521 0.000791376 -0.000743554 0.000007378 -0.001060871 -0.000238719 -0.000016540 -0.000378091 0.000407477 -0.000021729 -0.000125099 -0.000525890 0.000013267 -0.000153725 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AuxInfo=1/0/N:16,17,18,10,11,12,13,14,15,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2,13.1,14.1,15.1/rA:27OOOO1O1O1N2N2N2C3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;;;;;s7s8;s7s9;s8s9;s1s4s10;s2s5s11;s3s6s12;s1;s2;s3;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000035563 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H9N3O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 246.11279999999988 0 1 AuxInfo=1/0/N:16,17,18,10,11,12,13,14,15,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2,13.1,14.1,15.1/rA:27OOOO1O1O1N2N2N2C3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;;;;;s7s8;s7s9;s8s9;s1s4s10;s2s5s11;s3s6s12;s1;s2;s3;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21071.inp" -scrdir="/scratch/" chk=000035563-Freq.chk nprocshared=8 mem=31GB #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 000035563 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001853 0.000505 0.009577 0.003009 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.378015e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1274.6275411488 198 468 198 66 66 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 27 27 27 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 0 246.11279999999988 AuxInfo=1/0/N:16,17,18,10,11,12,13,14,15,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2,13.1,14.1,15.1/rA:27OOOO1O1O1N2N2N2C3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;;;;;s7s8;s7s9;s8s9;s1s4s10;s2s5s11;s3s6s12;s1;s2;s3;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.635214 0.000000 6.238202 7.097185 0.000000 2.332126 6.229916 4.816030 0.000000 6.231118 2.332450 6.403578 7.201346 0.000000 7.153193 6.406129 2.332788 6.391905 5.013402 0.000000 2.686653 2.685336 4.943112 3.648769 3.648604 5.049730 0.000000 3.632892 4.944692 2.682616 2.825540 5.047501 3.648355 2.428913 0.000000 4.944900 3.633332 3.632163 5.045954 2.827401 2.828963 2.428455 2.427397 0.000000 2.397991 4.052320 4.049412 2.453294 4.754768 4.755423 1.367688 1.367441 2.731112 0.000000 4.053987 2.397764 4.699945 4.754893 2.453243 4.192615 1.368062 2.732062 1.367171 2.303720 0.000000 4.702047 4.702196 2.395544 4.189574 4.191373 2.453472 2.733621 1.367459 1.367425 2.304188 2.304593 0.000000 1.383583 5.001178 4.933575 1.248837 6.119970 6.083333 2.492331 2.448388 4.253458 1.522774 3.715226 3.687568 0.000000 5.002705 1.384040 6.055022 6.120056 1.248399 5.110647 2.492317 4.254541 2.449372 3.714991 1.522882 3.688595 4.984557 0.000000 6.089436 6.057605 1.382876 5.167240 5.110212 1.248596 4.256338 2.492034 2.450638 3.715354 3.689306 1.523096 4.940147 4.898418 0.000000 1.482261 5.940403 7.319294 2.741649 7.676923 8.478437 4.168323 4.863343 6.401941 3.767430 5.535993 6.049985 2.419589 6.438042 7.354966 0.000000 5.940161 1.482232 8.439056 7.675639 2.741523 7.502451 4.166976 6.401807 4.863996 5.534291 3.767022 6.050327 6.436387 2.419401 7.314594 7.138805 0.000000 7.690941 8.441163 1.482049 6.122329 7.503511 2.745287 6.401091 4.163938 4.865444 5.531086 6.050190 3.766220 6.362958 7.314792 2.419938 8.716768 9.727620 0.000000 2.132040 6.571749 7.372938 2.725775 8.213812 8.683200 4.676618 5.071175 6.779024 4.119236 6.014910 6.310878 2.712954 6.994285 7.527467 1.103598 7.792877 8.717671 0.000000 2.132027 6.570768 7.374718 2.725932 8.213387 8.683845 4.676173 5.071845 6.779204 4.119307 6.014635 6.311433 2.712915 6.993757 7.528402 1.103596 7.791731 8.719652 1.796366 0.000000 2.055676 5.849411 8.229831 3.805088 7.815209 9.207926 4.548933 5.673037 6.920460 4.452524 5.893938 6.755731 3.297145 6.567379 8.141892 1.098263 6.884124 9.658367 1.818820 1.818820 0.000000 6.570959 2.132081 8.658776 8.212555 2.725566 7.562870 4.675183 6.779206 5.072343 6.013270 4.118854 6.311726 6.992556 2.712528 7.482016 7.792210 1.103616 9.888464 8.335540 8.525853 7.564912 0.000000 5.849020 2.055775 9.149888 7.813927 3.805089 8.405379 4.547731 6.920159 5.673638 5.892206 4.452415 6.755951 6.565646 3.297314 8.108816 6.884012 1.098292 10.496649 7.565797 7.564359 6.469456 1.818864 0.000000 6.571480 2.132094 8.659313 8.212437 2.725501 7.562651 4.675202 6.779272 5.072314 6.013303 4.118794 6.311734 6.992615 2.712557 7.482080 7.792757 1.103616 9.889041 8.527290 8.334886 7.565790 1.796210 1.818860 0.000000 8.218848 8.662282 2.131637 6.751894 7.564999 2.729961 6.779864 4.673223 5.074821 6.011385 6.312862 4.118952 6.924718 7.483460 2.713521 9.288177 9.889561 1.103630 9.224032 9.399124 10.202103 9.927874 10.702182 10.089550 0.000000 8.218750 8.663309 2.131633 6.750424 7.566481 2.730027 6.780105 4.672661 5.075537 6.011065 6.313517 4.118963 6.923983 7.484617 2.713422 9.287848 9.890860 1.103634 9.396747 9.225209 10.202187 10.090530 10.703349 9.929780 1.796725 0.000000 7.850920 9.148847 2.055160 6.027479 8.404006 3.808196 6.915747 4.541851 5.672675 5.885303 6.752736 4.449391 6.479023 8.106118 3.296767 8.725678 10.494027 1.098213 8.646309 8.648808 9.727928 10.698491 11.199653 10.699320 1.818970 1.818977 0.000000 C9H9N3O6 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 0 246.11279999999988 AuxInfo=1/0/N:16,17,18,10,11,12,13,14,15,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2,13.1,14.1,15.1/rA:27OOOO1O1O1N2N2N2C3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;;;;;s7s8;s7s9;s8s9;s1s4s10;s2s5s11;s3s6s12;s1;s2;s3;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4041474 0.3064360 0.1748753 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= 8001 NPrTT= 42021 LenC2= 6806 LenP2D= 21987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.35D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -962.345237836449 -962.210134764155 0.135103072294 -962.288724642039 -0.078589877884 -959.801612282245 2.487112359795 -962.372387253809 -2.570774971564 -962.555849151052 -0.183461897243 -962.616963819677 -0.061114668625 -962.703178954877 -0.086215135200 -962.746502865786 -0.043323910909 -962.748424465021 -0.001921599235 -962.749025280021 -0.000600815000 -962.749191733642 -0.000166453622 -962.749208661094 -0.000016927451 -962.749213233819 -0.000004572726 -962.749177044458 0.000036189361 -962.749173587142 0.000003457315 -962.749177376909 -0.000003789766 -962.749177454031 -0.000000077122 -962.749177481621 -0.000000027590 -962.749177483717 -0.000000002097 -962.749177484563 -0.000000000845 -962.749177484591 -0.000000000029 -962.749177484595 -0.000000000003 -962.749177485 23 9.587517463070e+02 -4.804995061142e+03 1.608866596201e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198154063. IVT= 139312 IEndB= 139312 NGot= 4160749568 MDV= 3966535706 LenX= 3966535706 LenY= 3966496061 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749096 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022978. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.04D-14 1.19D-09 XBig12= 3.44D+02 7.11D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.04D-14 1.19D-09 XBig12= 4.26D+02 4.81D+00. 81 vectors produced by pass 2 Test12= 1.04D-14 1.19D-09 XBig12= 2.02D+00 1.52D-01. 81 vectors produced by pass 3 Test12= 1.04D-14 1.19D-09 XBig12= 1.43D-03 3.14D-03. 70 vectors produced by pass 4 Test12= 1.04D-14 1.19D-09 XBig12= 7.45D-07 8.00D-05. 23 vectors produced by pass 5 Test12= 1.04D-14 1.19D-09 XBig12= 8.20D-11 9.38D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.19D-09 XBig12= 4.73D-15 5.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 419 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.434 0.154 167.367 -0.001 0.019 70.846 327.176 -0.245 346.894 0.035 0.052 110.560 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1009.200S Fri May 5 13:21:35 2017 -18.82941 -18.82820 -18.82655 -18.78428 -18.78301 -18.78167 -14.06038 -14.06010 -14.06001 -10.05542 -10.05415 -10.05287 -10.03307 -10.03296 -10.03272 -9.96477 -9.96358 -9.96149 -1.03553 -1.03324 -1.03181 -0.99039 -0.95516 -0.95399 -0.95259 -0.87717 -0.87628 -0.71570 -0.70794 -0.69028 -0.65820 -0.64926 -0.59404 -0.54795 -0.53235 -0.52714 -0.50019 -0.47651 -0.46671 -0.46572 -0.44375 -0.44237 -0.42625 -0.42196 -0.42075 -0.41752 -0.39773 -0.38971 -0.38620 -0.38535 -0.38317 -0.36147 -0.34351 -0.32502 -0.32426 -0.32425 -0.32185 -0.32003 -0.27704 -0.27575 -0.27414 -0.26641 -0.25630 -0.24696 -0.24068 -0.23296 -0.15134 -0.15112 -0.08840 -0.01866 -0.01708 0.02586 0.02785 0.03406 0.04946 0.07938 0.08347 0.08707 0.12443 0.12876 0.13248 0.14238 0.15164 0.15560 0.16005 0.16122 0.16354 0.17274 0.17577 0.18134 0.20455 0.21218 0.21523 0.21662 0.21695 0.22425 0.22774 0.22888 0.23376 0.23652 0.25565 0.25707 0.26366 0.29031 0.29058 0.29330 0.30108 0.30791 0.32035 0.32117 0.33583 0.35073 0.36575 0.38480 0.39196 0.40071 0.42793 0.43067 0.43563 0.44769 0.47107 0.47210 0.47653 0.47995 0.49609 0.49961 0.51418 0.52115 0.53804 0.55640 0.58446 0.60824 0.63158 0.66683 0.66978 0.67085 0.68794 0.70566 0.72117 0.72189 0.73443 0.74392 0.76710 0.77526 0.80918 0.81499 0.81510 0.82212 0.82240 0.83699 0.84767 0.86254 0.87838 0.90260 0.93455 0.98429 0.99867 0.99907 1.02321 1.02930 1.03052 1.03268 1.05562 1.07326 1.07864 1.10231 1.10294 1.10856 1.19090 1.25910 1.31865 1.34202 1.44055 1.44216 1.62247 1.65217 1.66386 1.70870 1.71403 1.73693 22.27696 22.38478 22.39061 22.48999 22.49263 22.49489 22.54527 22.55111 22.55990 31.43086 31.50665 31.50735 41.47836 41.49079 41.49262 41.52034 41.52162 41.53459 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 O O O O O O N N N C C C C C C C C C H H H H H H H H H -0.225926 -0.227226 -0.224709 -0.185200 -0.182299 -0.183406 0.099493 0.091265 0.083422 -0.115333 -0.111791 -0.109277 0.187605 0.190303 0.193301 -0.498171 -0.498221 -0.497513 0.246921 0.246924 0.243613 0.247323 0.242878 0.247326 0.246621 0.246628 0.245445 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O O N N N C C C C C C C C C -0.225926 -0.227226 -0.224709 -0.185200 -0.182299 -0.183406 0.099493 0.091265 0.083422 -0.115333 -0.111791 -0.109277 0.187605 0.190303 0.193301 0.239288 0.239306 0.241182 0.00000 1.00235996e+00 1.04522866e+00 2.03970117e-03 1.89433681e+02 1.54229192e-01 1.67366537e+02 -1.04254422e-03 1.88287836e-02 7.08460343e+01 -26.7164 -20.0237 -18.3609 0.0004 0.0011 0.0011 5.9977 8.4636 9.5497 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 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 -26.6896 -19.9581 -18.1072 68.0390 82.2278 88.8480 91.1413 96.8560 101.6171 112.1637 116.5579 173.2265 177.5133 181.7214 200.3551 244.2227 264.0775 291.4734 311.5362 325.6487 350.7984 441.7437 464.9984 499.2658 505.7821 579.9617 655.9609 696.3829 697.7326 748.9563 781.9705 785.0597 809.8277 834.8965 856.8257 899.3750 915.0456 947.1583 962.6024 1114.4434 1114.5881 1114.7641 1116.0004 1129.7672 1144.9162 1151.0068 1154.1358 1156.1926 1162.4993 1284.4181 1294.4108 1355.6090 1422.9864 1423.6871 1426.0785 1440.4854 1445.6268 1452.4569 1453.1280 1453.7765 1460.2481 1460.7336 1461.1115 1629.4633 1632.9295 1637.4300 3001.9478 3002.2001 3002.4646 3101.6775 3101.9685 3102.1402 3155.9507 3156.2406 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