Gaussian 09 GINC-KIMIK2065 CBGUSER 000238941 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 184.10789999999997 0 1 AuxInfo=1/0/N:12,9,14,13,6,11,7,8,10,5,4,2,3,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:24OO1O1N2N2CC3C3CC3C3CC3C3HHHHHHHHHH/rB:;;;;;s4s6;s2s6;s1;s1s3s8;s5s7;s9;s4;s5s13;s6;s6;s9;s9;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18977.inp" -scrdir="/scratch/" chk=000238941.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 000238941 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 5 5 6 6 6 6 7 8 9 9 9 11 12 12 12 13 13 14 9 10 8 10 7 13 11 14 7 8 15 16 11 10 12 17 18 19 20 21 22 14 23 24 1.4695 1.3628 1.1987 1.2014 1.3625 1.3559 1.3539 1.357 1.4994 1.5034 1.1227 1.1213 1.419 1.5531 1.512 1.106 1.1043 1.1007 1.0977 1.101 1.0974 1.4128 1.0958 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|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 9 7 11 7 7 7 8 8 15 4 4 6 2 2 6 1 1 1 12 12 17 1 1 3 5 5 7 9 9 9 20 20 21 4 4 14 5 5 13 1 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 10 13 14 8 15 16 15 16 16 6 11 11 6 10 10 12 17 18 17 18 18 3 8 8 7 19 19 20 21 22 21 22 22 14 23 23 13 24 24 118.4715 117.6033 117.6311 115.4034 109.3033 109.1356 110.115 108.5098 103.7216 115.717 120.8496 123.4149 127.7306 120.3367 111.9323 109.9467 100.3171 108.1911 113.5814 112.9505 111.0055 125.087 107.4196 127.489 121.3324 116.9532 121.7032 111.3172 111.4041 111.889 107.1494 107.5193 107.3163 121.2979 116.689 122.0131 121.283 116.7959 121.9209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 13 13 7 7 14 14 11 11 8 8 15 15 16 16 7 7 15 15 16 16 4 4 6 6 2 2 6 6 1 1 1 17 17 17 18 18 18 4 4 23 23 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 9 9 9 10 10 7 7 13 13 11 11 14 14 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 12 17 18 3 8 6 11 14 23 7 19 13 24 4 11 4 11 4 11 2 10 2 10 2 10 5 19 5 19 1 3 1 3 20 21 22 20 21 22 20 21 22 5 24 5 24 76.1782 -163.9116 -47.5946 -1.9673 178.7473 -178.2053 0.2817 0.2011 -179.7681 0.2756 -178.5236 0.2098 -179.9257 -145.3492 36.207 -20.6174 160.9388 92.1858 -86.258 -14.3047 165.9469 -138.6138 41.6378 108.4935 -71.2549 -0.5404 178.2015 177.8264 -3.4317 -98.5694 82.1676 81.2001 -98.063 172.1684 -68.2983 51.8355 60.6809 -179.7859 -59.6521 -66.8784 52.6549 172.7887 -0.466 179.6765 179.5015 -0.356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4874 LenP2D= 16549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.85D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00459 0.00608 0.00668 0.00730 0.01585 0.01950 0.02010 0.02016 0.02103 0.02158 0.02260 0.02852 0.03898 0.04593 0.04772 0.05139 0.05594 0.05657 0.05876 0.06574 0.10405 0.11659 0.13444 0.13781 0.15550 0.15965 0.15998 0.16004 0.16013 0.16033 0.20221 0.21029 0.22269 0.22860 0.23257 0.24153 0.24674 0.24940 0.25337 0.25722 0.28474 0.30493 0.31145 0.31343 0.31969 0.32647 0.33017 0.33212 0.33519 0.33643 0.33935 0.33952 0.34153 0.34195 0.36013 0.36831 0.41223 0.43340 0.49561 0.51332 0.51708 0.53031 0.54019 0.82353 1.05051 RFO step: Lambda=-3.63914500D-07. 1 2 3 0.00252857 0.00000341 0.00000000 0.00000308 0.00000212 0.00000212 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 2.84224 2.63078 2.36223 2.35500 2.58904 2.58164 2.57845 2.58412 2.85680 2.88849 2.08872 2.09594 2.68616 2.94049 2.89184 2.08067 2.08656 2.06737 2.08936 2.08363 2.08512 2.67173 2.06899 2.06875 2.03280 2.04022 2.03029 2.00259 1.89825 1.94898 1.90358 1.86887 1.83371 2.03207 2.10828 2.14283 2.17645 2.07159 2.03514 1.92830 1.80414 1.88739 1.96241 1.94765 1.92752 2.18146 1.92731 2.17430 2.13614 2.03078 2.11621 1.90952 1.93675 1.93843 1.88605 1.88725 1.90442 2.12707 2.03583 2.12029 2.12428 2.03766 2.12124 1.48076 -2.69926 -0.65545 0.01652 -3.14062 -3.12838 0.00965 0.00136 -3.14069 0.00867 -3.12269 0.00254 -3.13957 -2.13006 1.01518 0.00690 -3.13104 2.02253 -1.11542 -0.11183 3.02863 -2.24590 0.89456 2.06167 -1.08106 -0.01537 3.11550 3.12242 -0.02990 -2.93691 0.18921 0.20575 -2.95132 3.06705 -1.13662 0.98502 1.06136 3.14088 -1.02067 -1.11564 0.96387 3.08551 -0.00783 3.13430 3.13424 -0.00681 -0.00011 -0.00015 -0.00017 0.00000 -0.00005 0.00001 -0.00001 0.00001 0.00000 0.00006 -0.00002 0.00000 0.00007 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00004 -0.00003 -0.00005 0.00000 0.00005 -0.00009 -0.00003 0.00012 0.00007 -0.00007 -0.00004 0.00001 0.00000 0.00002 -0.00007 0.00013 -0.00007 -0.00001 0.00000 0.00002 -0.00003 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00004 0.00001 -0.00001 0.00004 0.00000 -0.00004 0.00000 -0.00004 -0.00002 0.00001 0.00000 0.00002 -0.00006 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00004 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00005 -0.00004 0.00000 0.00000 -0.00023 -0.00010 -0.00014 -0.00001 0.00000 -0.00001 -0.00005 0.00005 -0.00003 0.00000 0.00006 0.00002 -0.00022 -0.00001 0.00005 -0.00002 0.00000 -0.00005 -0.00006 -0.00007 -0.00003 0.00000 0.00001 0.00027 0.00001 0.00002 0.00023 -0.00005 -0.00017 0.00009 -0.00008 -0.00004 -0.00002 -0.00004 0.00004 -0.00010 0.00013 -0.00006 0.00011 -0.00018 -0.00009 0.00001 0.00007 0.00005 -0.00056 0.00037 0.00017 0.00001 -0.00004 0.00003 0.00003 0.00000 0.00005 0.00000 -0.00009 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00079 -0.00082 -0.00088 0.00038 0.00000 0.00073 -0.00016 -0.00007 0.00076 -0.00019 -0.00066 -0.00004 -0.00048 -0.00199 -0.00108 -0.00175 -0.00084 -0.00192 -0.00101 -0.00030 -0.00040 -0.00046 -0.00057 -0.00042 -0.00053 0.00030 0.00079 -0.00065 -0.00016 0.00357 0.00318 0.00367 0.00328 0.00000 0.00002 0.00006 0.00014 0.00016 0.00020 0.00000 0.00002 0.00006 0.00018 0.00064 -0.00069 -0.00023 -0.00040 -0.00017 -0.00003 0.00020 -0.00012 0.00002 -0.00001 0.00010 0.00003 0.00020 -0.00009 0.00001 0.00017 -0.00002 -0.00005 -0.00005 0.00004 -0.00005 0.00004 0.00008 0.00009 0.00000 -0.00001 -0.00001 -0.00015 0.00001 0.00002 0.00030 0.00000 -0.00028 0.00006 0.00025 -0.00038 -0.00024 0.00006 0.00017 -0.00006 -0.00006 0.00012 0.00045 -0.00062 -0.00011 0.00003 0.00009 0.00011 0.00044 -0.00008 -0.00036 -0.00009 0.00006 0.00004 -0.00038 0.00039 -0.00001 -0.00008 0.00000 0.00007 -0.00002 -0.00006 0.00008 0.00001 0.00002 -0.00003 -0.00298 -0.00307 -0.00330 0.00012 0.00033 0.00045 0.00033 -0.00011 0.00005 0.00037 -0.00029 -0.00015 -0.00060 -0.00222 -0.00209 -0.00193 -0.00180 -0.00256 -0.00243 -0.00054 -0.00015 -0.00080 -0.00040 -0.00052 -0.00012 -0.00048 0.00022 -0.00061 0.00008 -0.00040 -0.00018 -0.00077 -0.00055 -0.00053 -0.00063 -0.00028 -0.00007 -0.00016 0.00018 -0.00030 -0.00040 -0.00005 0.00003 0.00049 -0.00015 0.00032 -0.00040 -0.00041 -0.00012 0.00006 -0.00013 0.00003 -0.00002 0.00004 0.00008 0.00017 -0.00009 0.00007 0.00020 -0.00024 -0.00007 -0.00001 0.00001 -0.00005 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00012 0.00003 0.00003 0.00054 -0.00005 -0.00045 0.00015 0.00016 -0.00042 -0.00025 0.00003 0.00022 -0.00015 0.00008 0.00007 0.00056 -0.00079 -0.00020 0.00004 0.00016 0.00016 -0.00012 0.00029 -0.00018 -0.00008 0.00002 0.00008 -0.00036 0.00039 0.00004 -0.00007 -0.00009 0.00007 -0.00001 -0.00005 0.00006 0.00000 0.00000 -0.00001 -0.00377 -0.00389 -0.00419 0.00050 0.00033 0.00118 0.00017 -0.00018 0.00081 0.00018 -0.00095 -0.00020 -0.00108 -0.00421 -0.00317 -0.00368 -0.00264 -0.00447 -0.00343 -0.00084 -0.00055 -0.00127 -0.00097 -0.00094 -0.00065 -0.00018 0.00101 -0.00126 -0.00007 0.00317 0.00300 0.00290 0.00273 -0.00053 -0.00061 -0.00022 0.00007 0.00000 0.00038 -0.00030 -0.00038 0.00001 0.00021 0.00114 -0.00084 0.00009 2.84184 2.63037 2.36211 2.35506 2.58891 2.58167 2.57843 2.58416 2.85689 2.88865 2.08863 2.09601 2.68636 2.94025 2.89178 2.08066 2.08658 2.06732 2.08935 2.08365 2.08513 2.67169 2.06899 2.06875 2.03292 2.04025 2.03032 2.00312 1.89820 1.94852 1.90373 1.86904 1.83329 2.03182 2.10830 2.14305 2.17630 2.07167 2.03522 1.92886 1.80334 1.88719 1.96246 1.94782 1.92768 2.18134 1.92761 2.17412 2.13606 2.03080 2.11629 1.90916 1.93714 1.93847 1.88598 1.88716 1.90450 2.12706 2.03578 2.12035 2.12429 2.03766 2.12123 1.47699 -2.70316 -0.65964 0.01702 -3.14029 -3.12719 0.00981 0.00118 -3.13988 0.00886 -3.12364 0.00234 -3.14065 -2.13427 1.01202 0.00322 -3.13368 2.01806 -1.11885 -0.11267 3.02808 -2.24717 0.89359 2.06073 -1.08170 -0.01555 3.11651 3.12116 -0.02997 -2.93374 0.19221 0.20864 -2.94859 3.06652 -1.13723 0.98479 1.06144 3.14088 -1.02029 -1.11594 0.96350 3.08552 -0.00763 3.13544 3.13341 -0.00671 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000040 0.009733 0.002529 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.293156e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 4 5 5 6 6 6 6 7 8 9 9 9 11 12 12 12 13 13 14 9 10 8 10 7 13 11 14 7 8 15 16 11 10 12 17 18 19 20 21 22 14 23 24 1.504 1.3921 1.25 1.2462 1.3701 1.3661 1.3645 1.3675 1.5118 1.5285 1.1053 1.1091 1.4215 1.556 1.5303 1.101 1.1042 1.094 1.1056 1.1026 1.1034 1.4138 1.0949 1.0947 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 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 9 7 11 7 7 7 8 8 15 4 4 6 2 2 6 1 1 1 12 12 17 1 1 3 5 5 7 9 9 9 20 20 21 4 4 14 5 5 13 1 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 10 13 14 8 15 16 15 16 16 6 11 11 6 10 10 12 17 18 17 18 18 3 8 8 7 19 19 20 21 22 21 22 22 14 23 23 13 24 24 116.4706 116.896 116.3271 114.7397 108.7616 111.6683 109.0672 107.0784 105.0637 116.429 120.7953 122.7753 124.7013 118.6935 116.6052 110.4834 103.3695 108.1394 112.438 111.5924 110.4388 124.9884 110.427 124.5781 122.3918 116.3554 121.2501 109.4075 110.9676 111.0638 108.063 108.1314 109.1155 121.8719 116.6443 121.4838 121.7125 116.7496 121.538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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|-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 10 10 10 9 9 13 13 7 7 14 14 11 11 8 8 15 15 16 16 7 7 15 15 16 16 4 4 6 6 2 2 6 6 1 1 1 17 17 17 18 18 18 4 4 23 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 9 9 9 10 10 7 7 13 13 11 11 14 14 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 12 17 18 3 8 6 11 14 23 7 19 13 24 4 11 4 11 4 11 2 10 2 10 2 10 5 19 5 19 1 3 1 3 20 21 22 20 21 22 20 21 22 5 24 5 84.8411 -154.6564 -37.5547 0.9467 -179.9445 -179.2427 0.5527 0.0779 -179.9485 0.497 -178.9167 0.1455 -179.8842 -122.0432 58.1658 0.3954 -179.3956 115.8823 -63.9087 -6.4073 173.5279 -128.6806 51.2545 118.1248 -61.9401 -0.8808 178.5047 178.9013 -1.7132 -168.2724 10.8409 11.7884 -169.0983 175.7291 -65.1233 56.4372 60.8116 179.9592 -58.4803 -63.9217 55.2259 176.7865 -0.4488 179.5823 179.5789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:12,9,14,13,6,11,7,8,10,5,4,2,3,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:24OO1O1N2N2CC3C3CC3C3CC3C3HHHHHHHHHH/rB:;;;;;s4s6;s2s6;s1;s1s3s8;s5s7;s9;s4;s5s13;s6;s6;s9;s9;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.122429 0.000000 2.276596 3.171921 0.000000 5.486121 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13235 0.85932 0.95014 0.87373 1.05052 1.14957 1.24168 0.23465 0.30196 0.45221 1.13248 0.85916 0.98013 0.84554 1.31429 1.02001 1.06507 0.38759 0.30348 0.22310 1.13247 0.85919 0.97732 0.83377 1.23752 1.13650 1.03323 0.35548 0.28635 0.31741 1.15978 0.83028 0.89251 0.74834 0.99024 0.81119 1.11844 -0.03454 0.27451 0.22368 1.15980 0.83028 0.89478 0.74764 0.98868 0.79445 1.13146 -0.04805 0.27986 0.20305 1.17418 0.81407 0.72469 0.70166 0.88037 0.91627 0.92372 0.08200 0.18765 0.19682 1.17440 0.81407 0.77055 0.34955 0.90689 0.76882 0.88966 -0.12680 0.23321 0.01544 1.17457 0.81374 0.79618 0.34663 0.91528 0.74119 0.83183 0.06744 0.11479 0.04665 1.17443 0.81420 0.75431 0.59357 0.67464 0.97784 0.93308 0.05666 0.18127 0.09738 1.17453 0.81378 0.80534 0.27892 0.91221 0.80415 0.77107 0.09449 0.08140 0.14029 1.17441 0.81409 0.76877 0.51061 0.88095 0.74634 0.96344 0.08957 0.19809 0.20835 1.17419 0.81440 0.72756 0.67098 0.93341 0.93915 0.86591 0.22675 0.21754 0.11150 1.17442 0.81421 0.77505 0.46623 0.87616 0.75225 0.96066 0.09475 0.21732 0.17114 1.17442 0.81424 0.77436 0.46262 0.95798 0.75354 0.87754 0.13696 0.21701 0.09560 0.49423 0.21846 0.49250 0.22563 0.51387 0.25890 0.51133 0.25488 0.50709 0.21011 0.50929 0.26007 0.50850 0.23133 0.51040 0.26025 0.51377 0.24174 0.51368 0.23975 1.7733 3.2171 -1.8843 4.1285 -63.8084 -84.7377 -87.6678 7.8840 7.0238 0.9381 14.9295 -5.9997 -8.9298 7.8840 7.0238 0.9381 10.2347 -18.4208 -17.2131 -8.3224 22.3433 -35.7655 5.4126 -4.8626 -3.3326 -5.7679 -3674.9803 -325.2463 -530.9416 31.4241 209.5027 -65.4215 53.5013 40.9232 65.8032 -803.5857 -832.2297 -146.2854 1.3519 9.8364 -25.4390 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:12,9,14,13,6,11,7,8,10,5,4,2,3,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:24OO1O1N2N2CC3C3CC3C3CC3C3HHHHHHHHHH/rB:;;;;;s4s6;s2s6;s1;s1s3s8;s5s7;s9;s4;s5s13;s6;s6;s9;s9;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.561798 0.000000 2.341102 2.871345 0.000000 5.033744 3.945455 5.906177 0.000000 6.477377 4.197880 6.892722 2.854000 0.000000 2.740914 2.464648 3.790032 2.450756 3.833679 0.000000 4.250743 2.896552 5.023602 1.370062 2.441371 1.511754 0.000000 2.423106 1.250036 2.485029 3.586654 4.473524 1.528521 2.560441 0.000000 1.504048 4.858586 2.796218 6.456579 7.978094 4.233126 5.744186 3.828177 0.000000 1.392149 2.419017 1.246211 4.870837 6.008172 2.624493 3.973074 1.556043 2.463101 0.000000 5.140031 3.068473 5.619283 2.427287 1.364455 2.575370 1.421456 3.183892 6.636137 4.690165 0.000000 2.492956 5.543897 3.353088 6.804195 8.711239 4.904078 6.351925 4.543832 1.530298 3.219140 7.427457 0.000000 6.364640 4.835326 7.101291 1.366148 2.429269 3.700826 2.331705 4.728212 7.806247 6.119286 2.715843 8.163458 0.000000 6.982834 4.942700 7.531520 2.430013 1.367456 4.244092 2.732535 5.091316 8.475832 6.603351 2.320915 9.018142 1.413816 0.000000 2.640643 3.202479 3.962327 2.483619 4.581799 1.105303 2.140550 2.159143 3.996772 2.810240 3.460881 4.366770 3.847839 4.707398 0.000000 2.588465 3.129098 4.078255 3.174597 4.218622 1.109124 2.180311 2.135953 3.998926 2.860094 2.940671 4.920375 4.343617 4.763925 1.757573 0.000000 2.059198 5.557600 3.785081 6.765281 8.265291 4.573281 6.060361 4.453533 1.101041 3.282359 6.934370 2.200071 8.102514 8.765440 4.338829 4.095995 0.000000 2.124946 4.907444 2.484613 7.122226 8.360058 4.788191 6.273546 4.074278 1.104163 2.583301 7.001304 2.191942 8.440136 8.986614 4.742161 4.561190 1.811228 0.000000 4.998536 2.812427 5.304158 3.420365 2.093783 2.827581 2.197920 3.062903 6.441649 4.467519 1.094003 7.402486 3.809700 3.301576 3.880541 2.962830 6.731956 6.656801 0.000000 3.446566 6.562828 4.163275 7.885833 9.786235 5.970083 7.432595 5.591333 2.165335 4.194356 8.489776 1.105640 9.247229 10.108263 5.439849 5.904167 2.541820 2.551222 8.422385 0.000000 2.798750 5.189095 2.878841 6.766180 8.638730 4.959735 6.334678 4.357469 2.182921 3.035359 7.386104 1.102610 8.091172 8.932711 4.452472 5.191577 3.113018 2.518493 7.373259 1.787226 0.000000 2.731190 5.774653 4.031143 6.349315 8.514589 4.720236 6.088833 4.681609 2.184727 3.622122 7.292027 1.103396 7.698392 8.673461 3.981394 4.766573 2.551315 3.109511 7.415479 1.788636 1.797234 0.000000 7.093798 5.757149 7.882881 2.099195 3.422161 4.549372 3.313176 5.605334 8.477833 6.913700 3.810691 8.681989 1.094863 2.194184 4.482564 5.210493 8.767329 9.182058 4.904517 9.748318 8.600276 8.113930 0.000000 8.077527 5.921582 8.576236 3.422512 2.101418 5.338777 3.827256 6.154741 9.570410 7.678024 3.304544 10.096990 2.194645 1.094735 5.778885 5.836009 9.852805 10.076687 4.184853 11.188555 9.995106 9.732275 2.558240 0.000000 1.7906109 0.2915338 0.2675434 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= 158 159 159 159 159 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4872 LenP2D= 16477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.87D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -682.977742805558 -682.858975116704 0.118767688854 -683.150596934007 -0.291621817304 -683.171889730148 -0.021292796140 -683.224489142075 -0.052599411927 -683.228985046963 -0.004495904888 -683.229708690200 -0.000723643237 -683.229762074743 -0.000053384543 -683.229767518968 -0.000005444225 -683.229812133237 -0.000044614269 -683.229812068250 0.000000064987 -683.229812301926 -0.000000233676 -683.229812360311 -0.000000058385 -683.229812373826 -0.000000013515 -683.229812375954 -0.000000002128 -683.229812376080 -0.000000000126 -683.229812376084 -0.000000000005 -683.229812376068 0.000000000017 -683.229812376 18 6.808249097870e+02 -3.267412764904e+03 1.067910399750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.97661508e-01 1.26570124e+00 -7.41348185e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.011554706 0.014365537 0.011195266 -0.026275992 -0.039146801 0.067431993 0.030221307 -0.059241597 -0.034808572 0.003051422 0.000248998 -0.007037403 -0.008056147 -0.001369016 0.009025177 -0.001623344 0.009781720 -0.013944424 -0.002073244 0.000550016 0.000713060 0.039469155 0.031561851 -0.061774866 0.006352835 0.006195423 0.009047162 -0.035280702 0.039775652 0.027578440 0.007334379 0.000966303 0.006277333 0.003322848 -0.001352020 -0.011715289 -0.006085672 -0.000124564 -0.001840543 -0.005033812 -0.000149003 -0.003960791 -0.003199546 0.000644683 0.008996314 0.001364365 -0.006285356 0.001861343 0.006857054 -0.002683289 -0.003597195 0.002474729 0.000954283 -0.000852542 -0.003877938 0.001325893 -0.005562378 0.005037598 0.001349814 0.000975457 0.000112780 -0.002159955 0.000497187 -0.002400077 0.004707659 0.001352809 -0.000363902 -0.000046971 0.000778169 0.000226611 0.000130739 -0.000635706 0.067431993 0.018311224 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -683.244337262513 -683.244504307020 -0.000167044507 -683.244502642390 0.000001664629 -683.244504947930 -0.000002305540 -683.244506169867 -0.000001221936 -683.244495014983 0.000011154884 -683.244495147935 -0.000000132952 -683.244495068664 0.000000079271 -683.244495189326 -0.000000120662 -683.244495191702 -0.000000002377 -683.244495192040 -0.000000000337 -683.244495192087 -0.000000000048 -683.244495192104 -0.000000000017 -683.244495192 13 6.801744838890e+02 -3.248156539995e+03 1.058779249761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 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 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 -18.832298 -18.796221 -18.788436 -14.027486 -14.025606 -10.051394 -10.028641 -9.976879 -9.970739 -9.957204 -9.955493 -9.955115 -9.934611 -9.909952 -1.033988 -0.991593 -0.956087 -0.914481 -0.845005 -0.751054 -0.725367 -0.691296 -0.636942 -0.608995 -0.593065 -0.563827 -0.504665 -0.487949 -0.471145 -0.464917 -0.448822 -0.438040 -0.436323 -0.417020 -0.406965 -0.399623 -0.390879 -0.377363 -0.374597 -0.362458 -0.355761 -0.346091 -0.338312 -0.318442 -0.303721 -0.281518 -0.262902 -0.258128 -0.254796 -0.231711 -0.205721 -0.133386 -0.093990 -0.072220 -0.019934 0.028447 0.051795 0.075727 0.088557 0.098072 0.101859 0.113679 0.126196 0.130439 0.137874 0.140095 0.150108 0.152692 0.162746 0.165941 0.177908 0.186023 0.189808 0.201576 0.219490 0.226523 0.237433 0.245448 0.259089 0.262191 0.271242 0.280823 0.284305 0.292913 0.303812 0.313147 0.320970 0.331968 0.344192 0.345674 0.364205 0.373344 0.377048 0.384631 0.404023 0.413282 0.415036 0.430873 0.444185 0.451829 0.455598 0.472776 0.487126 0.512026 0.529186 0.539428 0.563545 0.580238 0.606564 0.640481 0.644719 0.663882 0.674820 0.700826 0.731777 0.755744 0.774181 0.777442 0.806622 0.817984 0.840716 0.857334 0.862589 0.879351 0.886738 0.907880 0.928255 0.957712 0.980801 0.999053 1.045003 1.064492 1.072929 1.083088 1.106574 1.127259 1.191498 1.204580 1.236799 1.291857 1.340517 1.405254 1.526255 1.636320 1.646878 1.709824 22.295837 22.368649 22.448124 22.466339 22.535111 22.592836 22.594882 22.598255 22.652314 31.460174 31.528672 41.477826 41.499747 41.517778 29.115739 29.116474 29.116781 22.046151 22.046569 15.955946 15.955744 15.959633 15.955316 15.955416 15.955420 15.954352 15.953678 15.956783 2.485571 2.683808 2.839388 1.793301 2.103555 1.607666 1.583549 1.667162 1.689270 1.684975 1.704794 1.674226 1.744160 1.451191 1.305102 1.378550 1.586360 1.540468 1.348491 1.807242 1.403578 1.718156 1.499298 1.550796 1.460396 1.342519 1.587988 1.447589 1.845307 1.688087 1.525344 2.337329 2.333386 1.464157 1.911156 2.364043 1.885279 2.214451 1.871963 1.511744 2.324042 2.287494 1.991333 1.288139 1.158680 1.311882 1.535795 1.510682 1.822724 1.366898 1.163523 1.230585 1.722207 1.269265 1.605882 1.376337 1.360907 1.660790 1.495171 1.311657 1.508474 1.610751 1.434463 1.425291 1.475787 1.420545 1.235953 1.726323 1.344517 1.708047 1.802864 1.933534 1.583932 1.679559 2.398051 1.643447 1.840251 1.791348 1.700590 2.327067 1.976972 2.072001 2.528250 2.811040 2.375720 1.928496 1.956009 2.309487 2.190765 2.829327 2.967357 2.414371 2.501895 2.152061 2.703339 2.060640 2.286687 2.233617 2.035788 2.507241 2.638372 2.457170 2.698406 2.606868 2.634857 2.668549 2.730253 2.543824 2.924450 2.608323 2.682242 2.768878 3.016354 2.751125 2.678297 2.821667 2.772729 2.558646 2.593309 2.763536 2.670487 2.699837 2.937727 3.210688 2.766953 3.010067 3.229494 3.192051 3.904543 5.041978 5.083472 5.304450 57.416757 57.406716 57.411575 57.404809 57.388705 57.393909 57.382968 57.397101 57.381766 80.071117 80.066891 105.848897 105.844632 105.841602 6.801744838890D+02 PT1489.300S 2018-01-10T23:42:34.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N C C C C C C C C C H H H H H H H H H H -0.246132 -0.130851 -0.169239 -0.014422 0.018044 -0.601450 0.204194 0.151696 -0.257383 0.123822 -0.354628 -0.681376 -0.302185 -0.264272 0.287309 0.281864 0.227230 0.233789 0.282790 0.230637 0.260165 0.229351 0.244483 0.246565 0.00000 -10.05139 -10.02864 -9.97688 -9.97074 -9.95720 -9.95549 -9.95511 -9.93461 -9.90995 -1.03399 -0.99159 -0.95609 -0.91448 -0.84501 -0.75105 -0.72537 -0.69130 -0.63694 -0.60900 -0.59307 -0.56383 -0.50466 -0.48795 -0.47114 -0.46492 -0.44882 -0.43804 -0.43632 -0.41702 -0.40697 -0.39962 -0.39088 -0.37736 -0.37460 -0.36246 -0.35576 -0.34609 -0.33831 -0.31844 -0.30372 -0.28152 -0.26290 -0.25813 -0.25480 -0.23171 -0.20572 -0.13339 -0.09399 -0.07222 -0.01993 0.02845 0.05180 0.07573 0.08856 0.09807 0.10186 0.11368 0.12620 0.13044 0.13787 0.14009 0.15011 0.15269 0.16275 0.16594 0.17791 0.18602 0.18981 0.20158 0.21949 0.22652 0.23743 0.24545 0.25909 0.26219 0.27124 0.28082 0.28431 0.29291 0.30381 0.31315 0.32097 0.33197 0.34419 0.34567 0.36420 0.37334 0.37705 0.38463 0.40402 0.41328 0.41504 0.43087 0.44418 0.45183 0.45560 0.47278 0.48713 0.51203 0.52919 0.53943 0.56354 0.58024 0.60656 0.64048 0.64472 0.66388 0.67482 0.70083 0.73178 0.75574 0.77418 0.77744 0.80662 0.81798 0.84072 0.85733 0.86259 0.87935 0.88674 0.90788 0.92826 0.95771 0.98080 0.99905 1.04500 1.06449 1.07293 1.08309 1.10657 1.12726 1.19150 1.20458 1.23680 1.29186 1.34052 1.40525 1.52626 1.63632 1.64688 1.70982 22.29584 22.36865 22.44812 22.46634 22.53511 22.59284 22.59488 22.59825 22.65231 31.46017 31.52867 41.47783 41.49975 41.51778 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 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 -18.83230 -18.79622 -18.78844 -14.02749 -14.02561 -10.05139 -10.02864 -9.97688 -9.97074 -9.95720 -9.95549 -9.95511 -9.93461 -9.90995 -1.03399 -0.99159 -0.95609 -0.91448 -0.84501 -0.75105 -0.72537 -0.69130 -0.63694 -0.60900 -0.59307 -0.56383 -0.50466 -0.48795 -0.47114 -0.46492 -0.44882 -0.43804 -0.43632 -0.41702 -0.40697 -0.39962 -0.39088 -0.37736 -0.37460 -0.36246 -0.35576 -0.34609 -0.33831 -0.31844 -0.30372 -0.28152 -0.26290 -0.25813 -0.25480 -0.23171 -0.20572 -0.13339 -0.09399 -0.07222 -0.01993 0.02845 0.05180 0.07573 0.08856 0.09807 0.10186 0.11368 0.12620 0.13044 0.13787 0.14009 0.15011 0.15269 0.16275 0.16594 0.17791 0.18602 0.18981 0.20158 0.21949 0.22652 0.23743 0.24545 0.25909 0.26219 0.27124 0.28082 0.28431 0.29291 0.30381 0.31315 0.32097 0.33197 0.34419 0.34567 0.36420 0.37334 0.37705 0.38463 0.40402 0.41328 0.41504 0.43087 0.44418 0.45183 0.45560 0.47278 0.48713 0.51203 0.52919 0.53943 0.56354 0.58024 0.60656 0.64048 0.64472 0.66388 0.67482 0.70083 0.73178 0.75574 0.77418 0.77744 0.80662 0.81798 0.84072 0.85733 0.86259 0.87935 0.88674 0.90788 0.92826 0.95771 0.98080 0.99905 1.04500 1.06449 1.07293 1.08309 1.10657 1.12726 1.19150 1.20458 1.23680 1.29186 1.34052 1.40525 1.52626 1.63632 1.64688 1.70982 22.29584 22.36865 22.44812 22.46634 22.53511 22.59284 22.59488 22.59825 22.65231 31.46017 31.52867 41.47783 41.49975 41.51778 0.58054 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.08914 0.03613 0.08341 0.00088 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6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 22 H 1S 2S 23 H 1S 2S 24 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13242 0.85927 0.95216 0.89734 1.07721 1.09692 1.23603 0.28012 0.26234 0.46921 1.13259 0.85906 0.98550 0.86791 1.31424 1.09605 0.94053 0.38926 0.23738 0.31409 1.13257 0.85909 0.98245 0.85570 1.20806 1.15571 1.00000 0.32780 0.30790 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0.23878 0.50817 0.26125 0.51397 0.24160 0.51376 0.23928 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 O O O N N C C C C C C C C C H H H H H H H H H H -0.263006 -0.136595 -0.191048 -0.025727 0.006689 -0.591780 0.232201 0.122288 -0.256746 0.178025 -0.350909 -0.660096 -0.300856 -0.249709 0.291847 0.268058 0.229010 0.239684 0.257779 0.225626 0.253286 0.230579 0.244431 0.246968 0.00000 7.24965051e-01 1.76566268e+00 -5.75544887e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8427 4.4879 -1.4629 5.0672 -66.1427 -89.0047 -81.8129 9.0174 4.5142 4.6518 12.8441 -10.0179 -2.8261 9.0174 4.5142 4.6518 10.5388 -1.5435 -6.8533 -7.0179 42.4428 -54.5046 4.3702 -3.7869 -8.2785 0.5249 -3813.3219 -456.2024 -432.1441 67.6581 201.8278 -42.6303 112.7462 74.3512 93.7073 -832.7685 -816.6900 -151.3174 45.6366 6.1210 -30.3913 0 -683.2444952 8.373E-9 5.694E-5 9.5492584,-7.4481001,-2.1011583,6.7042359,3.3562027,3.458464 C01 [X(C9H10N2O3)] 0.7249651 1.7656627 -0.5755449 @ 0.000148107 -0.000099775 0.000092629 0.000042360 0.000161811 -0.000030844 -0.000000684 0.000003291 0.000006023 0.000043696 0.000000373 0.000041392 0.000018999 0.000012420 0.000011719 -0.000081356 -0.000035581 0.000017321 0.000010525 -0.000045067 -0.000077586 0.000054242 -0.000195735 0.000005374 0.000010616 -0.000027993 -0.000079232 -0.000039432 0.000179938 -0.000036130 -0.000031398 -0.000118145 0.000024045 -0.000043504 -0.000003119 0.000046897 -0.000039185 0.000090944 0.000038509 -0.000005700 0.000069123 0.000002676 0.000001382 0.000021705 0.000033496 -0.000013772 0.000055396 -0.000056713 -0.000073008 0.000008185 -0.000013319 -0.000029220 -0.000011140 0.000009869 -0.000016788 0.000043505 0.000012237 -0.000001426 -0.000002806 0.000010728 0.000019921 -0.000008261 -0.000023752 0.000004731 0.000000949 -0.000008411 0.000014829 -0.000050147 -0.000015333 0.000006064 -0.000049872 -0.000011595 184.10789999999997 AuxInfo=1/0/N:12,9,14,13,6,11,7,8,10,5,4,2,3,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:24OO1O1N2N2CC3C3CC3C3CC3C3HHHHHHHHHH/rB:;;;;;s4s6;s2s6;s1;s1s3s8;s5s7;s9;s4;s5s13;s6;s6;s9;s9;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000238941 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.10789999999997 0 1 AuxInfo=1/0/N:12,9,14,13,6,11,7,8,10,5,4,2,3,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:24OO1O1N2N2CC3C3CC3C3CC3C3HHHHHHHHHH/rB:;;;;;s4s6;s2s6;s1;s1s3s8;s5s7;s9;s4;s5s13;s6;s6;s9;s9;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18870.inp" -scrdir="/scratch/" chk=000238941-Freq.chk nprocshared=4 mem=7GB #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 000238941 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000206 0.000064 0.105871 0.035088 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.556478e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 825.9582484659 160 376 160 51 51 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 24 24 24 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 0 184.10789999999997 AuxInfo=1/0/N:12,9,14,13,6,11,7,8,10,5,4,2,3,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:24OO1O1N2N2CC3C3CC3C3CC3C3HHHHHHHHHH/rB:;;;;;s4s6;s2s6;s1;s1s3s8;s5s7;s9;s4;s5s13;s6;s6;s9;s9;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.561799 0.000000 2.341103 2.871345 0.000000 5.033745 3.945455 5.906177 0.000000 6.477377 4.197879 6.892722 2.854000 0.000000 2.740913 2.464649 3.790032 2.450756 3.833679 0.000000 4.250744 2.896552 5.023602 1.370062 2.441370 1.511755 0.000000 2.423107 1.250037 2.485029 3.586655 4.473523 1.528520 2.560441 0.000000 1.504048 4.858587 2.796218 6.456580 7.978093 4.233126 5.744186 3.828177 0.000000 1.392150 2.419018 1.246212 4.870838 6.008172 2.624493 3.973074 1.556043 2.463101 0.000000 5.140031 3.068472 5.619283 2.427287 1.364454 2.575370 1.421456 3.183892 6.636137 4.690165 0.000000 2.492956 5.543898 3.353089 6.804195 8.711239 4.904077 6.351926 4.543833 1.530299 3.219140 7.427457 0.000000 6.364641 4.835326 7.101292 1.366148 2.429269 3.700827 2.331705 4.728212 7.806248 6.119287 2.715844 8.163458 0.000000 6.982834 4.942700 7.531520 2.430013 1.367456 4.244092 2.732535 5.091316 8.475833 6.603351 2.320915 9.018142 1.413816 0.000000 2.640643 3.202480 3.962328 2.483619 4.581798 1.105302 2.140550 2.159143 3.996773 2.810241 3.460881 4.366770 3.847839 4.707398 0.000000 2.588465 3.129099 4.078256 3.174598 4.218621 1.109124 2.180312 2.135954 3.998927 2.860095 2.940671 4.920376 4.343617 4.763925 1.757574 0.000000 2.059197 5.557601 3.785081 6.765281 8.265291 4.573281 6.060361 4.453533 1.101041 3.282359 6.934369 2.200072 8.102514 8.765439 4.338829 4.095994 0.000000 2.124946 4.907444 2.484613 7.122227 8.360057 4.788191 6.273547 4.074279 1.104162 2.583301 7.001304 2.191942 8.440136 8.986614 4.742161 4.561191 1.811229 0.000000 4.998536 2.812427 5.304159 3.420365 2.093782 2.827582 2.197920 3.062903 6.441649 4.467520 1.094003 7.402486 3.809701 3.301576 3.880541 2.962830 6.731955 6.656801 0.000000 3.446566 6.562829 4.163275 7.885834 9.786235 5.970083 7.432596 5.591334 2.165336 4.194356 8.489777 1.105640 9.247230 10.108263 5.439850 5.904168 2.541821 2.551222 8.422386 0.000000 2.798751 5.189096 2.878841 6.766180 8.638729 4.959735 6.334679 4.357469 2.182921 3.035359 7.386105 1.102610 8.091172 8.932711 4.452473 5.191578 3.113019 2.518493 7.373259 1.787226 0.000000 2.731190 5.774653 4.031143 6.349316 8.514589 4.720236 6.088833 4.681609 2.184727 3.622121 7.292027 1.103395 7.698392 8.673461 3.981394 4.766573 2.551314 3.109511 7.415479 1.788636 1.797234 0.000000 7.093798 5.757148 7.882881 2.099194 3.422161 4.549372 3.313175 5.605334 8.477833 6.913700 3.810691 8.681989 1.094862 2.194184 4.482563 5.210493 8.767328 9.182057 4.904517 9.748318 8.600275 8.113930 0.000000 8.077527 5.921582 8.576237 3.422511 2.101418 5.338777 3.827256 6.154741 9.570410 7.678024 3.304544 10.096989 2.194645 1.094735 5.778884 5.836008 9.852805 10.076687 4.184854 11.188556 9.995106 9.732275 2.558240 0.000000 C9H10N2O3 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 0 184.10789999999997 AuxInfo=1/0/N:12,9,14,13,6,11,7,8,10,5,4,2,3,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:24OO1O1N2N2CC3C3CC3C3CC3C3HHHHHHHHHH/rB:;;;;;s4s6;s2s6;s1;s1s3s8;s5s7;s9;s4;s5s13;s6;s6;s9;s9;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7906103 0.2915338 0.2675434 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= 5460 NPrTT= 28290 LenC2= 4872 LenP2D= 16477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.87D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -682.980746573513 -683.034413111164 -0.053666537651 -683.103215727318 -0.068802616154 -682.627968067162 0.475247660155 -683.209317625393 -0.581349558231 -683.239412034543 -0.030094409150 -683.243919659055 -0.004507624512 -683.244428788735 -0.000509129680 -683.244458136298 -0.000029347563 -683.244462248036 -0.000004111738 -683.244481727310 -0.000019479274 -683.244480812727 0.000000914583 -683.244481860197 -0.000001047469 -683.244481858049 0.000000002148 -683.244481874661 -0.000000016612 -683.244481875671 -0.000000001010 -683.244481875713 -0.000000000042 -683.244481875720 -0.000000000007 -683.244481875716 0.000000000005 -683.244481876 19 6.801744568854e+02 -3.248156282392e+03 1.058779095165e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047457. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.41D-15 1.33D-09 XBig12= 2.35D+02 7.24D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.41D-15 1.33D-09 XBig12= 1.20D+02 2.28D+00. 72 vectors produced by pass 2 Test12= 7.41D-15 1.33D-09 XBig12= 4.22D-01 6.78D-02. 72 vectors produced by pass 3 Test12= 7.41D-15 1.33D-09 XBig12= 2.38D-04 1.79D-03. 56 vectors produced by pass 4 Test12= 7.41D-15 1.33D-09 XBig12= 4.15D-08 1.84D-05. 8 vectors produced by pass 5 Test12= 7.41D-15 1.33D-09 XBig12= 4.27D-12 2.06D-07. 2 vectors produced by pass 6 Test12= 7.41D-15 1.33D-09 XBig12= 7.23D-16 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 354 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.574 1.980 107.243 -7.759 4.977 78.537 257.402 5.398 232.004 -14.304 5.119 146.658 (Enter /mnt/data/applications/G09/g09/l716.exe) PT892.700S 2018-01-10T23:46:20.000+01:00 -18.83230 -18.79623 -18.78844 -14.02749 -14.02561 -10.05139 -10.02864 -9.97688 -9.97074 -9.95720 -9.95549 -9.95512 -9.93461 -9.90996 -1.03399 -0.99160 -0.95609 -0.91448 -0.84500 -0.75105 -0.72537 -0.69130 -0.63694 -0.60899 -0.59307 -0.56383 -0.50466 -0.48795 -0.47114 -0.46492 -0.44882 -0.43804 -0.43632 -0.41702 -0.40697 -0.39962 -0.39088 -0.37737 -0.37460 -0.36246 -0.35576 -0.34609 -0.33831 -0.31844 -0.30372 -0.28152 -0.26290 -0.25813 -0.25480 -0.23171 -0.20572 -0.13339 -0.09399 -0.07222 -0.01994 0.02845 0.05180 0.07572 0.08855 0.09806 0.10186 0.11367 0.12619 0.13044 0.13785 0.14008 0.15011 0.15269 0.16274 0.16594 0.17791 0.18602 0.18981 0.20157 0.21949 0.22652 0.23741 0.24544 0.25908 0.26218 0.27122 0.28081 0.28429 0.29290 0.30380 0.31314 0.32096 0.33197 0.34420 0.34568 0.36421 0.37332 0.37704 0.38462 0.40402 0.41326 0.41505 0.43088 0.44420 0.45181 0.45560 0.47275 0.48712 0.51201 0.52918 0.53944 0.56355 0.58023 0.60657 0.64050 0.64475 0.66387 0.67481 0.70084 0.73178 0.75575 0.77419 0.77743 0.80663 0.81797 0.84072 0.85732 0.86259 0.87936 0.88673 0.90788 0.92825 0.95770 0.98081 0.99906 1.04501 1.06449 1.07293 1.08309 1.10656 1.12727 1.19148 1.20458 1.23681 1.29185 1.34050 1.40526 1.52627 1.63629 1.64687 1.70982 22.29584 22.36865 22.44812 22.46634 22.53511 22.59283 22.59488 22.59825 22.65232 31.46017 31.52867 41.47782 41.49974 41.51777 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 O O O N N C C C C C C C C C H H H H H H H H H H -0.263020 -0.136572 -0.191067 -0.025678 0.006705 -0.591724 0.232096 0.122265 -0.256696 0.178025 -0.350822 -0.660147 -0.300899 -0.249706 0.291826 0.268048 0.229011 0.239672 0.257757 0.225628 0.253304 0.230591 0.244438 0.246966 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 O O O N N C C C C C C C C C -0.263020 -0.136572 -0.191067 -0.025678 0.006705 -0.031850 0.232096 0.122265 0.211987 0.178025 -0.093065 0.049376 -0.056461 -0.002739 0.00000 -8.09434833e-01 -1.63991633e+00 7.93537524e-01 1.62573752e+02 1.98042960e+00 1.07242638e+02 -7.75888674e+00 4.97730232e+00 7.85373889e+01 -9.9830 -6.1656 0.0004 0.0005 0.0006 1.2413 13.8262 23.3088 41.8595 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 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 13.0263 23.1962 41.8469 55.0166 82.0906 96.1740 142.0529 206.9217 213.3897 293.2901 312.8118 328.2966 353.4634 397.0258 433.9003 465.1341 476.4630 585.8064 624.7909 663.1202 714.7919 752.4615 782.7371 812.4675 826.3022 839.5254 859.4923 914.0626 941.0287 960.7123 978.0240 1001.8123 1019.3236 1037.1525 1094.9538 1127.1540 1141.1326 1156.0180 1169.5554 1228.9809 1245.5207 1274.7048 1300.8824 1326.0158 1350.5533 1388.9813 1392.5097 1409.2879 1445.9888 1457.8005 1464.2752 1483.4392 1506.6109 1538.3270 1634.1996 1644.1895 2988.4028 2995.9077 3033.0630 3054.2665 3091.3728 3098.4676 3124.6720 3137.1445 3152.7370 3163.6061 4.7837 4.7884 4.2177 5.3689 4.2723 4.2265 3.7364 3.8815 1.3089 2.4328 2.4313 5.9699 10.2252 3.4455 5.1159 5.0114 4.4630 6.7039 6.4302 4.5655 4.3874 3.6206 2.3269 1.4527 2.4520 3.5337 2.4823 1.9911 1.7055 1.5111 5.4196 2.6288 4.3963 2.7689 2.1661 2.2574 2.7958 1.6595 1.6026 2.3585 3.7359 1.1186 1.6329 1.7457 1.2667 1.7930 1.2239 1.1070 2.0933 1.0912 1.0430 1.0524 7.6036 4.8317 10.4122 10.1587 1.0650 1.0361 1.0601 1.0928 1.0974 1.1029 1.1065 1.0881 1.0926 1.0999 0.0005 0.0015 0.0044 0.0096 0.0170 0.0230 0.0444 0.0979 0.0351 0.1233 0.1402 0.3791 0.7527 0.3200 0.5675 0.6388 0.5969 1.3555 1.4789 1.1828 1.3207 1.2078 0.8400 0.5650 0.9864 1.4674 1.0804 0.9802 0.8899 0.8217 3.0543 1.5544 2.6913 1.7549 1.5301 1.6898 2.1450 1.3067 1.2916 2.0988 3.4147 1.0709 1.6282 1.8085 1.3612 2.0381 1.3983 1.2954 2.5787 1.3664 1.3176 1.3645 10.1689 6.7367 16.3834 16.1805 5.6036 5.4792 5.7461 6.0063 6.1792 6.2382 6.3652 6.3093 6.3984 6.4859 0.0281 0.1353 1.8888 0.6024 1.8524 0.3821 0.8226 3.6486 1.6057 7.3110 2.4695 1.0738 5.0474 15.6270 10.9639 4.2371 1.0741 10.7341 16.0128 5.4445 18.0856 8.3355 5.4294 8.5406 7.9033 13.5059 14.2915 6.4607 2.9873 0.1683 16.3696 14.6681 179.9122 32.7723 22.2295 100.8881 90.8712 7.9725 3.3943 5.3534 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