Gaussian 09 GINC-KIMIK2068 CBGUSER 000192958 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 196.0739999999999 0 1 AuxInfo=1/0/N:12,10,11,9,13,14,7,8,2,1,4,5,6,3/CRV:5.3,6.3,12.1,13.1/rA:26OOOOO1O1NNCCCCC3C3HHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s7s9;s3s10;s4s5s11;s3s6s8;s9;s10;s11;s12;s12;s7;s7;s1;s2;s4;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9703.inp" -scrdir="/scratch/" chk=000192958.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 000192958 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 9 22 10 23 12 14 13 24 13 14 11 20 21 14 25 26 10 11 15 12 16 13 17 18 19 1.4343 0.9962 1.4276 0.9997 1.4542 1.3912 1.3642 0.9976 1.2115 1.2174 1.4784 1.0207 1.0221 1.3791 1.0084 1.0107 1.5476 1.5534 1.1169 1.5386 1.1209 1.5283 1.1304 1.1054 1.1123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 12 13 11 11 20 14 14 25 1 1 1 10 10 11 2 2 2 9 9 12 7 7 7 9 9 13 3 3 3 10 10 18 4 4 5 3 3 6 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 22 23 14 24 20 21 21 25 26 26 10 11 15 11 15 15 9 12 16 12 16 16 9 13 17 13 17 17 10 18 19 18 19 19 5 11 11 6 8 8 109.3137 110.7402 116.2441 112.8851 110.108 110.3332 107.0292 121.5243 119.2965 117.5624 104.4363 110.1985 109.0559 114.223 108.7661 109.9432 103.4923 113.0776 108.4624 115.2136 108.4202 107.9164 115.659 104.6383 110.0031 107.9884 108.4854 109.9254 113.2479 108.5189 101.3649 111.5913 111.1525 110.5065 120.9987 110.8305 128.1456 123.4696 109.1864 127.3096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 22 22 22 23 23 23 14 14 14 12 12 24 24 20 20 20 21 21 21 25 25 26 26 1 1 1 11 11 11 15 15 15 1 1 1 10 10 10 15 15 15 2 2 2 9 9 9 16 16 16 7 7 9 9 17 17 1 1 1 2 2 2 3 3 3 3 3 4 4 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 10 10 10 12 12 12 14 14 13 13 11 11 11 11 11 11 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 11 15 9 12 16 10 18 19 6 8 5 11 9 13 17 9 13 17 3 6 3 6 2 12 16 2 12 16 2 12 16 7 13 17 7 13 17 7 13 17 3 18 19 3 18 19 3 18 19 4 5 4 5 4 5 -172.6341 64.2635 -56.5062 175.984 50.6442 -69.0114 -78.9685 45.5221 161.8917 2.8534 -175.1511 4.3591 -177.326 82.0873 -159.2549 -41.2255 -35.8342 82.8236 -159.1469 -6.7228 175.3701 -171.8729 10.22 -173.7018 -49.7478 71.2634 -53.2529 70.7012 -168.2877 69.9688 -166.0772 -45.066 39.3615 -77.4304 163.4684 -77.8196 165.3885 46.2874 159.5979 42.8059 -76.2952 40.4251 -82.3801 153.7649 -78.3215 158.8733 35.0183 160.3938 37.5886 -86.2664 101.8448 -79.9919 -134.4203 43.743 -16.2376 161.9257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5456 LenP2D= 18632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.41D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00391 0.00486 0.00649 0.00853 0.01180 0.01494 0.01721 0.01913 0.01995 0.02173 0.02782 0.03772 0.04057 0.04279 0.04447 0.04730 0.05361 0.05549 0.05663 0.05921 0.06274 0.06922 0.07537 0.07756 0.07780 0.12051 0.15071 0.15406 0.15972 0.15991 0.16019 0.16066 0.16228 0.16703 0.17386 0.17732 0.18862 0.20122 0.21159 0.23193 0.23642 0.25079 0.25339 0.26411 0.27388 0.28147 0.28555 0.30428 0.31119 0.31469 0.31928 0.32500 0.33222 0.34582 0.36130 0.40242 0.40732 0.43005 0.43552 0.44746 0.45901 0.46282 0.46891 0.47704 0.48330 0.48840 0.49151 0.50852 0.64075 0.83875 0.97534 RFO step: Lambda=-2.26820543D-07. 1 2 0.00131177 0.00000084 0.00000058 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.77672 1.88558 2.75851 1.89022 2.83099 2.65558 2.61777 1.88439 2.38424 2.38835 2.78835 1.93659 1.94097 2.58966 1.92259 1.92110 2.91272 2.94948 2.10046 2.91679 2.10602 2.88862 2.08155 2.08761 2.08040 1.85812 1.90850 2.01773 1.91441 1.96086 1.94854 1.95597 2.11148 2.06831 2.10330 1.86032 1.92697 1.92852 2.02196 1.83902 1.88493 1.84967 1.98309 1.93347 2.04857 1.83065 1.81224 2.01482 1.84191 1.91215 1.88435 1.90044 1.90734 2.01114 1.86679 1.82724 1.91170 1.91633 1.92849 2.12979 1.98547 2.16777 2.16935 1.92520 2.18863 -3.02687 1.04671 -1.03737 2.78707 0.51229 -1.51978 -1.45033 0.67918 2.72614 0.15448 -2.98562 0.05028 -3.07271 1.46632 -2.73772 -0.68614 -0.74821 1.33094 -2.90066 0.04323 -3.09685 -3.08396 0.05914 2.99244 -1.05421 0.94592 -1.13924 1.09729 3.09743 0.94277 -3.10388 -1.10374 0.79183 -1.26373 2.95046 -1.32434 2.90328 0.83429 2.90211 0.84655 -1.22245 0.82545 -1.27972 2.88285 -1.34553 2.83248 0.71187 2.92736 0.82219 -1.29842 1.70576 -1.41677 -2.41365 0.74701 -0.34907 2.81160 0.00000 -0.00001 -0.00006 0.00004 0.00007 0.00001 0.00001 -0.00001 0.00000 0.00006 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00008 -0.00002 0.00000 0.00009 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00014 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00011 -0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00006 -0.00003 -0.00001 0.00002 -0.00005 0.00002 0.00003 -0.00002 0.00000 0.00010 -0.00005 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00006 -0.00004 0.00001 0.00006 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00004 -0.00001 -0.00002 -0.00005 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00006 -0.00002 -0.00004 -0.00004 0.00004 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00004 0.00000 0.00001 -0.00007 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00013 0.00008 -0.00002 0.00000 -0.00005 -0.00005 0.00002 0.00001 -0.00003 -0.00006 -0.00006 -0.00002 0.00011 -0.00003 0.00006 -0.00005 0.00004 -0.00004 0.00012 -0.00010 0.00001 -0.00009 -0.00001 0.00010 -0.00010 0.00005 0.00004 0.00011 -0.00003 0.00002 -0.00003 -0.00008 0.00001 0.00002 -0.00003 0.00001 0.00006 0.00000 -0.00006 0.00004 -0.00001 -0.00003 -0.00011 -0.00027 -0.00028 0.00038 0.00039 0.00039 0.00003 0.00038 0.00014 -0.00018 -0.00003 -0.00021 -0.00012 0.00008 -0.00010 -0.00001 -0.00053 -0.00018 -0.00003 0.00032 -0.00124 -0.00113 -0.00112 -0.00130 -0.00119 -0.00118 -0.00118 -0.00107 -0.00106 -0.00029 -0.00016 -0.00019 -0.00024 -0.00011 -0.00013 -0.00032 -0.00019 -0.00021 0.00034 0.00033 0.00039 0.00026 0.00025 0.00031 0.00031 0.00031 0.00036 0.00064 0.00031 0.00048 0.00014 0.00051 0.00018 0.00017 0.00001 -0.00004 0.00023 0.00008 -0.00005 0.00010 0.00000 0.00000 0.00010 0.00015 0.00010 0.00007 -0.00013 0.00002 0.00000 0.00005 -0.00010 -0.00005 0.00025 0.00002 -0.00003 -0.00002 -0.00004 0.00000 -0.00016 0.00023 0.00019 0.00001 -0.00024 -0.00031 -0.00039 -0.00011 0.00002 0.00010 0.00018 0.00007 -0.00021 -0.00001 0.00005 -0.00009 0.00029 0.00022 -0.00034 -0.00019 0.00013 -0.00015 0.00016 -0.00014 -0.00016 0.00026 -0.00009 -0.00004 0.00007 -0.00001 -0.00023 0.00012 0.00008 -0.00005 -0.00005 -0.00004 0.00009 -0.00012 -0.00002 0.00013 0.00144 0.00129 0.00150 0.00002 -0.00012 0.00016 -0.00041 -0.00022 -0.00039 0.00132 0.00132 -0.00004 0.00026 -0.00056 -0.00024 -0.00044 0.00041 0.00073 0.00053 0.00131 0.00131 -0.00033 -0.00032 0.00001 0.00042 0.00021 0.00023 0.00063 0.00043 0.00014 0.00055 0.00034 -0.00034 -0.00044 -0.00050 -0.00062 -0.00073 -0.00078 -0.00061 -0.00072 -0.00077 -0.00018 -0.00030 -0.00037 -0.00063 -0.00075 -0.00082 -0.00058 -0.00070 -0.00077 -0.00150 -0.00119 -0.00125 -0.00094 -0.00123 -0.00091 0.00012 0.00000 -0.00008 0.00019 0.00012 -0.00003 0.00010 0.00000 -0.00003 0.00007 0.00015 0.00009 0.00007 -0.00010 0.00002 0.00000 0.00009 -0.00010 -0.00004 0.00018 0.00003 -0.00003 0.00000 -0.00004 0.00001 -0.00019 0.00009 0.00027 -0.00001 -0.00024 -0.00036 -0.00044 -0.00009 0.00003 0.00007 0.00012 0.00000 -0.00023 0.00009 0.00003 -0.00003 0.00024 0.00026 -0.00038 -0.00007 0.00002 -0.00014 0.00007 -0.00014 -0.00006 0.00017 -0.00004 0.00001 0.00018 -0.00005 -0.00020 0.00009 0.00000 -0.00004 -0.00003 -0.00007 0.00010 -0.00006 -0.00001 0.00007 0.00149 0.00129 0.00147 -0.00009 -0.00038 -0.00011 -0.00003 0.00017 0.00001 0.00135 0.00171 0.00011 0.00008 -0.00060 -0.00045 -0.00055 0.00048 0.00063 0.00053 0.00077 0.00113 -0.00036 0.00000 -0.00123 -0.00072 -0.00091 -0.00107 -0.00055 -0.00075 -0.00103 -0.00052 -0.00072 -0.00063 -0.00060 -0.00069 -0.00086 -0.00083 -0.00092 -0.00093 -0.00091 -0.00099 0.00015 0.00002 0.00001 -0.00037 -0.00050 -0.00051 -0.00026 -0.00039 -0.00040 -0.00086 -0.00088 -0.00077 -0.00079 -0.00072 -0.00074 2.77683 1.88557 2.75844 1.89042 2.83111 2.65554 2.61787 1.88439 2.38421 2.38842 2.78850 1.93668 1.94104 2.58956 1.92261 1.92110 2.91281 2.94937 2.10042 2.91697 2.10605 2.88859 2.08155 2.08757 2.08041 1.85793 1.90859 2.01800 1.91440 1.96062 1.94819 1.95553 2.11139 2.06834 2.10338 1.86044 1.92698 1.92829 2.02205 1.83904 1.88490 1.84991 1.98336 1.93309 2.04849 1.83067 1.81210 2.01488 1.84176 1.91209 1.88452 1.90040 1.90735 2.01132 1.86675 1.82704 1.91179 1.91633 1.92845 2.12976 1.98540 2.16787 2.16929 1.92519 2.18871 -3.02538 1.04799 -1.03590 2.78698 0.51191 -1.51990 -1.45036 0.67935 2.72615 0.15583 -2.98392 0.05038 -3.07263 1.46572 -2.73818 -0.68669 -0.74773 1.33156 -2.90014 0.04400 -3.09572 -3.08432 0.05914 2.99121 -1.05493 0.94501 -1.14031 1.09674 3.09668 0.94174 -3.10440 -1.10446 0.79121 -1.26434 2.94977 -1.32520 2.90245 0.83337 2.90118 0.84564 -1.22344 0.82561 -1.27970 2.88286 -1.34590 2.83198 0.71136 2.92710 0.82180 -1.29883 1.70490 -1.41765 -2.41442 0.74622 -0.34978 2.81086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000032 0.004887 0.001312 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.628264e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 9 22 10 23 12 14 13 24 13 14 11 20 21 14 25 26 10 11 15 12 16 13 17 18 19 1.4694 0.9978 1.4597 1.0003 1.4981 1.4053 1.3853 0.9972 1.2617 1.2639 1.4755 1.0248 1.0271 1.3704 1.0174 1.0166 1.5413 1.5608 1.1115 1.5435 1.1145 1.5286 1.1015 1.1047 1.1009 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 9 10 12 13 11 11 20 14 14 25 1 1 1 10 10 11 2 2 2 9 9 12 7 7 7 9 9 13 3 3 3 10 10 18 4 4 5 3 3 6 1 2 3 4 7 7 7 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 22 22 22 23 23 23 14 14 14 12 12 24 24 20 20 20 21 21 21 25 25 26 26 1 1 1 11 11 11 15 15 15 1 1 1 10 10 10 15 15 15 2 2 2 9 9 9 16 16 16 7 7 9 9 17 1 1 1 2 2 2 3 3 3 3 3 4 4 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 9 9 9 10 10 10 12 12 12 14 14 13 13 11 11 11 11 11 11 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 10 11 15 9 12 16 10 18 19 6 8 5 11 9 13 17 9 13 17 3 6 3 6 2 12 16 2 12 16 2 12 16 7 13 17 7 13 17 7 13 17 3 18 19 3 18 19 3 18 19 4 5 4 5 4 -173.4267 59.9719 -59.4372 159.6874 29.3523 -87.0772 -83.0978 38.9144 156.1965 8.8509 -171.0637 2.8807 -176.0534 84.0138 -156.8599 -39.3127 -42.8693 76.257 -166.1959 2.4768 -177.4366 -176.6979 3.3887 171.454 -60.402 54.1973 -65.2737 62.8703 177.4697 54.0168 -177.8392 -63.2398 45.3688 -72.4065 169.0487 -75.8789 166.3458 47.801 166.2789 48.5036 -70.0412 47.295 -73.3226 165.1753 -77.0933 162.2891 40.787 167.7255 47.1078 -74.3942 97.7326 -81.1747 -138.2919 42.8008 -20.0 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.0739999999999 AuxInfo=1/0/N:12,10,11,9,13,14,7,8,2,1,4,5,6,3/CRV:5.3,6.3,12.1,13.1/rA:26OOOOO1O1NNCCCCC3C3HHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s7s9;s3s10;s4s5s11;s3s6s8;s9;s10;s11;s12;s12;s7;s7;s1;s2;s4;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.563600 0.000000 3.666096 2.824642 0.000000 4.375546 4.572645 5.449547 0.000000 3.028778 4.938833 5.505805 2.243004 0.000000 5.274621 2.677922 2.299123 6.577050 7.063507 0.000000 2.836094 3.722353 2.859757 3.180963 3.082889 4.786455 0.000000 5.798255 4.021909 2.257971 6.335667 7.044542 2.327925 4.181365 0.000000 1.434263 2.337543 3.266678 3.558237 2.941797 4.476727 2.566630 5.145494 0.000000 2.357749 1.427597 2.499591 4.767168 4.477461 3.187447 3.312808 4.385114 1.547616 0.000000 2.451231 2.814464 3.239711 2.383169 2.467980 4.650565 1.478439 4.658367 1.553362 2.603982 0.000000 2.815125 2.475292 1.454176 5.634413 5.267145 2.721660 3.293133 3.601461 2.605938 1.538551 3.272395 0.000000 3.070257 4.087125 4.737809 1.364155 1.211527 6.145032 2.379835 6.056324 2.493000 3.892646 1.528329 4.702587 0.000000 4.860226 2.897739 1.391249 6.035953 6.497436 1.217448 3.887798 1.379054 4.181388 3.169369 4.070125 2.416493 5.575248 0.000000 2.085806 2.656571 4.281085 3.519590 2.898046 5.154680 3.482691 6.042431 1.116894 2.180532 2.200891 3.532574 2.601203 5.040527 0.000000 2.686250 2.075539 3.412605 5.555056 5.040809 3.746053 4.330350 5.297399 2.178928 1.120871 3.540479 2.164374 4.635621 3.988425 2.402758 0.000000 3.394330 2.356393 3.232532 2.430372 3.323834 4.150913 2.146358 4.191382 2.191831 2.745160 1.130373 3.496648 2.188844 3.676243 2.640994 3.727587 0.000000 3.694752 2.949237 2.087520 6.664494 6.309365 2.520257 4.381288 3.853843 3.533532 2.200186 4.331114 1.105430 5.761310 2.584906 4.318612 2.387757 4.445783 0.000000 2.357225 3.390059 1.997302 5.753867 5.011302 3.752600 3.125059 4.228231 2.722740 2.199843 3.388516 1.112266 4.655613 3.251206 3.722564 2.699888 3.924745 1.822239 0.000000 3.331949 3.502234 2.049107 3.906332 4.066482 4.008896 1.020744 3.188889 2.961368 3.218192 2.065268 2.863627 3.265767 2.997290 3.970689 4.299687 2.329436 3.868124 2.863251 0.000000 2.360977 4.196873 3.085936 3.831065 3.093859 5.219075 1.022081 4.728492 2.642786 3.440116 2.068954 3.242914 2.771040 4.330752 3.604289 4.319427 2.979750 4.308900 2.736780 1.642449 0.000000 0.996178 4.314823 4.498933 4.109380 2.348416 6.179509 3.050086 6.544328 1.998648 3.247376 2.666304 3.781915 2.754092 5.706818 2.330875 3.549398 3.724379 4.687203 3.261575 3.777598 2.514234 0.000000 4.336959 0.999658 2.896206 5.491749 5.925142 1.965862 4.452165 3.770083 3.246034 2.011993 3.727157 2.624102 5.058522 2.571143 3.588784 2.420173 3.196681 2.738795 3.691393 4.043291 4.913380 5.168809 0.000000 5.016552 5.507307 6.405197 0.997611 2.380227 7.572643 3.982736 7.296520 4.345124 5.652128 3.282943 6.548407 1.978537 7.027369 4.177871 6.370397 3.424048 7.588038 6.592644 4.782223 4.519612 4.581607 6.440604 0.000000 5.724050 4.498470 2.410018 6.084473 6.749818 3.213635 3.750109 1.008352 5.201327 4.699365 4.508343 3.861592 5.802475 2.091103 6.165849 5.695523 4.175074 4.299483 4.258251 2.750972 4.277850 6.372890 4.439748 6.999523 0.000000 6.694007 4.522185 3.198312 6.873832 7.805475 2.618152 5.032119 1.010675 5.924385 5.111424 5.397667 4.457166 6.751297 2.070576 6.738256 5.978238 4.772252 4.600083 5.174321 4.071127 5.659978 7.438279 4.141206 7.826066 1.726661 0.000000 1.1751110 0.4110612 0.3730915 -18.75670 -14.04128 -13.97141 -10.06853 -10.03424 -9.96180 -9.96025 -9.95587 -9.93900 -1.04503 -1.03781 -0.96287 -0.95340 -0.94743 -0.93592 -0.85820 -0.81115 -0.70890 -0.67570 -0.63532 -0.58281 -0.55187 -0.53237 -0.51911 -0.49027 -0.47806 -0.46483 -0.45195 -0.45036 -0.41865 -0.41591 -0.41020 -0.40693 -0.39783 -0.38447 -0.37307 -0.36071 -0.34512 -0.32387 -0.31630 -0.30157 -0.29168 -0.27983 -0.26505 -0.25811 -0.25037 -0.24140 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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 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 -18.81489 -18.80658 -18.76922 -18.76748 -18.76487 -18.75670 -14.04128 -13.97141 -10.06853 -10.03424 -9.96180 -9.96025 -9.95587 -9.93900 -1.04503 -1.03781 -0.96287 -0.95340 -0.94743 -0.93592 -0.85820 -0.81115 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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 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 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|25 H 1S|2S|26 H 1S|2S 1.13228 0.85954 0.93749 0.91465 1.04254 1.29907 1.12102 0.27585 0.50919 0.37620 1.13227 0.85955 0.93649 0.91592 1.05989 1.26355 1.14360 0.28038 0.47614 0.40268 1.13230 0.85941 0.94271 0.87778 1.10804 1.09839 1.24660 0.28930 0.30223 0.42926 1.13233 0.85940 0.95489 0.87002 1.14725 1.16511 1.15176 0.35378 0.38018 0.37854 1.13243 0.85926 0.97091 0.82936 1.13591 1.13745 1.14460 0.24134 0.39115 0.39516 1.13240 0.85931 0.96542 0.83627 1.18892 1.15770 1.08217 0.38588 0.32956 0.33796 1.15937 0.83100 0.84150 0.77822 1.02534 1.14127 0.90091 0.25635 0.46174 0.14921 1.15906 0.83136 0.82348 0.71609 1.06423 0.97058 1.12750 0.31751 0.19934 0.40604 1.17445 0.81400 0.74487 0.56866 0.86505 0.88302 0.79908 0.10881 0.10038 0.06537 1.17443 0.81402 0.74556 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AuxInfo=1/0/N:12,10,11,9,13,14,7,8,2,1,4,5,6,3/CRV:5.3,6.3,12.1,13.1/rA:26OOOOO1O1NNCCCCC3C3HHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s7s9;s3s10;s4s5s11;s3s6s8;s9;s10;s11;s12;s12;s7;s7;s1;s2;s4;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.666507 0.000000 3.956293 2.970358 0.000000 4.400394 4.861351 5.513062 0.000000 2.881552 5.034756 5.585074 2.316159 0.000000 5.525916 2.782771 2.360841 6.779534 7.188709 0.000000 2.901990 3.965880 2.940559 3.205170 3.096336 4.986208 0.000000 6.150254 4.267398 2.278016 6.597232 7.309723 2.341346 4.493664 0.000000 1.469375 2.396939 3.352302 3.635600 2.900705 4.584124 2.567466 5.322991 0.000000 2.414130 1.459742 2.568640 4.876280 4.435786 3.296969 3.318972 4.516398 1.541347 0.000000 2.488882 3.029380 3.287613 2.441676 2.469157 4.802590 1.475530 4.887116 1.560795 2.628628 0.000000 3.014460 2.513751 1.498095 5.690968 5.258313 2.787871 3.275674 3.646869 2.635514 1.543498 3.269547 0.000000 3.045574 4.251630 4.796861 1.385264 1.261684 6.282853 2.392033 6.296953 2.498892 3.907902 1.528592 4.714422 0.000000 5.151055 3.089634 1.405270 6.221106 6.652127 1.263861 4.088099 1.370390 4.308056 3.281215 4.222071 2.457406 5.724064 0.000000 2.130322 2.521538 4.285989 3.588633 2.916411 5.127564 3.474419 6.100251 1.111515 2.125860 2.177995 3.527542 2.615148 5.051988 0.000000 2.533468 2.127716 3.445113 5.674105 4.906647 3.902165 4.237121 5.412809 2.121435 1.114460 3.528014 2.108796 4.612465 4.101483 2.402749 0.000000 3.421190 2.637404 3.200117 2.493139 3.315241 4.294195 2.116293 4.369725 2.182304 2.788043 1.101509 3.461335 2.159159 3.790996 2.561799 3.802557 0.000000 3.869111 2.883128 2.104799 6.716523 6.284819 2.507703 4.368846 3.820420 3.541905 2.177838 4.321442 1.104716 5.762364 2.555848 4.285066 2.338977 4.409292 0.000000 2.602260 3.434625 2.071938 5.817099 5.029464 3.813147 3.098828 4.301843 2.773180 2.178398 3.394938 1.100901 4.694131 3.300917 3.782308 2.530946 3.885997 1.812175 0.000000 3.468471 3.815732 2.135074 3.940292 4.090912 4.258830 1.024801 3.520295 3.005988 3.280493 2.092217 2.867624 3.287591 3.232039 3.981462 4.275848 2.333223 3.883228 2.833048 0.000000 2.476419 4.475162 3.328999 3.799061 3.031085 5.520847 1.027116 5.130986 2.701921 3.522215 2.085690 3.363466 2.745328 4.640428 3.667711 4.247766 2.975840 4.433861 2.854468 1.701806 0.000000 0.997805 4.367773 4.746744 4.021391 2.117032 6.384888 3.077883 6.864564 1.996410 3.272911 2.632096 3.954778 2.646199 5.954913 2.360462 3.417528 3.660643 4.852697 3.513258 3.863926 2.593325 0.000000 4.410433 1.000262 2.799789 5.679127 5.953169 1.902634 4.503496 3.741340 3.258468 2.024575 3.795737 2.523959 5.124804 2.518108 3.501333 2.580119 3.314634 2.569826 3.591451 4.136047 5.030190 5.198388 0.000000 4.951686 5.758026 6.455222 0.997174 2.394417 7.766554 3.975987 7.570967 4.371011 5.716746 3.304767 6.571026 1.960622 7.207937 4.218306 6.431382 3.475647 7.607126 6.615422 4.791635 4.422775 4.398327 6.612855 0.000000 6.140625 4.819430 2.423520 6.433564 7.124810 3.242607 4.141753 1.017392 5.448685 4.865502 4.816045 3.906784 6.144290 2.085266 6.318359 5.812177 4.417838 4.256338 4.335611 3.130782 4.741345 6.777008 4.451314 7.366757 0.000000 7.058271 4.793533 3.221282 7.256812 8.148477 2.591917 5.416710 1.016602 6.137708 5.261888 5.703138 4.494231 7.079456 2.059414 6.824264 6.122266 5.058994 4.529621 5.233111 4.466959 6.106865 7.776553 4.148518 8.233085 1.766002 0.000000 1.1446830 0.3876320 0.3510754 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= 162 162 162 163 163 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5434 LenP2D= 18465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.66D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 163 163 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -795.403114258888 -795.516720069014 -0.113605810126 -795.638334913868 -0.121614844854 -794.651283276749 0.987051637119 -795.635703469165 -0.984420192416 -795.751518953251 -0.115815484087 -795.753929189182 -0.002410235931 -795.754107983685 -0.000178794503 -795.754135046872 -0.000027063188 -795.754143923465 -0.000008876593 -795.754104276947 0.000039646519 -795.754104506076 -0.000000229129 -795.754104671294 -0.000000165219 -795.754104828817 -0.000000157522 -795.754104849443 -0.000000020627 -795.754104849855 -0.000000000412 -795.754104850017 -0.000000000161 -795.754104850026 -0.000000000010 -795.754104850 18 7.929602296325e+02 -3.901365208031e+03 1.296573024038e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.68904406e-01 -5.45153436e-01 -2.86179003e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.018328911 0.007895766 -0.020601669 0.016351360 -0.006557913 0.021465801 0.000419841 -0.016274366 -0.006027530 0.004950655 -0.022186182 0.019886775 -0.056042623 0.034254510 -0.032024563 0.036778889 0.036411218 0.035058015 0.003561799 -0.000297365 0.001589906 0.001147798 0.002408554 0.006897431 0.004865090 0.005516129 0.003427964 -0.008578745 0.009689434 0.004307009 0.005040542 -0.007455299 0.011817229 -0.010365094 0.009892230 -0.015909614 0.052194484 -0.017697453 0.022782661 -0.018225840 -0.040240126 -0.032131850 0.006646078 -0.003974165 0.000702904 -0.004516185 -0.004023498 -0.008030390 -0.013667394 0.004687620 -0.011871510 -0.000944401 0.000620264 0.001771124 0.002458260 0.007828913 0.007830253 0.006155579 -0.003385275 0.000600541 -0.007921244 0.002913638 -0.004661507 0.001684936 0.000465404 0.001237181 -0.004177416 -0.002540492 -0.001238389 0.000528320 0.002907583 -0.003161602 -0.006235286 -0.001999778 -0.006854386 0.006219505 0.001140650 0.003138218 0.056042623 0.016239970 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -795.771477557648 -795.771496812598 -0.000019254950 -795.771495418142 0.000001394456 -795.771497217745 -0.000001799603 -795.771497274049 -0.000000056305 -795.771497282516 -0.000000008466 -795.771497283230 -0.000000000714 -795.771497283296 -0.000000000067 -795.771497283281 0.000000000016 -795.771497283 9 7.923208227866e+02 -3.862251607976e+03 1.277370627559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 -18.823903 -18.820260 -18.776531 -18.771795 -18.758622 -18.751336 -14.051953 -13.977252 -10.075549 -10.044120 -9.968025 -9.961483 -9.953899 -9.946405 -1.030156 -1.027222 -0.948591 -0.946655 -0.931630 -0.920075 -0.863016 -0.811935 -0.710724 -0.677107 -0.635085 -0.585238 -0.555859 -0.534778 -0.513248 -0.491435 -0.476499 -0.468674 -0.447651 -0.443126 -0.425366 -0.417090 -0.408166 -0.407079 -0.393474 -0.384396 -0.374544 -0.361531 -0.350125 -0.330241 -0.318307 -0.300455 -0.291606 -0.283761 -0.268440 -0.262188 -0.249003 -0.243100 -0.228167 -0.216478 -0.184872 -0.060003 -0.033908 0.011290 0.031954 0.046833 0.057511 0.077145 0.089254 0.107202 0.109571 0.117750 0.121718 0.127122 0.142159 0.152812 0.156300 0.164695 0.174799 0.189347 0.200528 0.201381 0.220795 0.237125 0.240696 0.251693 0.253403 0.262383 0.297157 0.309883 0.322281 0.330175 0.333980 0.349549 0.370314 0.382680 0.385427 0.394427 0.410458 0.420199 0.431718 0.451803 0.456010 0.465198 0.475561 0.487061 0.497436 0.521592 0.547483 0.562948 0.582046 0.596602 0.601459 0.646952 0.653288 0.687749 0.701517 0.724503 0.738905 0.768332 0.772799 0.780949 0.792801 0.818339 0.821777 0.827942 0.861513 0.870384 0.897123 0.920082 0.927175 0.944311 0.950194 0.965240 0.983053 1.031164 1.040363 1.058706 1.072578 1.084152 1.100960 1.118864 1.142907 1.162211 1.193906 1.245953 1.270449 1.336109 1.397981 1.436456 1.610684 1.630051 1.674929 1.697624 1.726279 1.790368 22.311270 22.377273 22.486732 22.561519 22.623697 22.648299 31.417802 31.490701 41.441668 41.482866 41.501940 41.519391 41.528703 41.550011 29.116445 29.115867 29.117331 29.117685 29.118346 29.118004 22.045902 22.048802 15.960849 15.956900 15.958309 15.959012 15.958764 15.957544 2.411578 2.509201 2.745083 2.768540 2.527571 2.588338 2.106274 1.838359 1.762857 1.698820 1.763351 1.831406 1.826194 1.584135 1.709755 1.542985 1.428340 1.546913 1.470165 1.490637 2.300022 1.762244 1.825665 1.552766 1.958862 1.665490 1.687577 1.729103 1.867776 2.036470 1.912399 2.283750 2.128740 2.414151 2.245705 1.990018 2.452748 2.376291 2.212581 2.261190 1.796603 2.378751 2.391369 1.997477 1.570658 1.867798 1.700226 1.529822 1.740149 1.770652 1.629560 1.531744 1.654217 1.687844 1.982381 1.603594 2.240182 1.809286 1.656073 1.872359 1.899140 1.865961 1.834962 1.932415 1.566004 1.941751 1.931713 1.868149 1.689159 1.559128 1.818834 1.905943 2.026402 2.034271 1.771762 2.052824 1.916326 2.283638 1.828896 1.958779 2.449301 2.596182 2.209064 2.709545 2.840281 2.262591 2.263548 2.180847 2.153480 2.218596 2.508023 2.189690 2.332518 2.454873 2.338925 2.463721 2.444496 2.583823 2.719376 2.630484 2.744524 2.716579 2.684291 2.876194 2.813108 2.853307 2.760719 2.997230 3.049660 3.014330 2.971253 2.968050 2.757833 2.820614 2.909702 2.732699 3.072677 2.927986 2.749115 2.865685 2.980418 2.924526 2.934775 2.987719 2.862393 2.981371 3.136455 3.137889 3.370450 3.784565 4.770901 5.014238 5.017821 5.026058 4.927265 5.139774 57.395904 57.410807 57.408760 57.402138 57.390564 57.374889 80.074079 80.072429 105.854561 105.848146 105.848337 105.845001 105.845507 105.844757 7.923208227866D+02 PT2544.500S 2017-10-18T13:01:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O N N C C C C C C H H H H H H H H H H H H -0.467826 -0.470468 -0.286033 -0.393251 -0.237572 -0.275596 -0.544922 -0.615201 -0.123689 -0.079750 -0.279628 -0.402548 0.204781 0.329424 0.232230 0.218295 0.294036 0.244849 0.267623 0.309407 0.262516 0.375637 0.387181 0.372998 0.338945 0.338560 0.00000 -18.75134 -14.05195 -13.97725 -10.07555 -10.04412 -9.96803 -9.96148 -9.95390 -9.94641 -1.03016 -1.02722 -0.94859 -0.94666 -0.93163 -0.92007 -0.86302 -0.81193 -0.71072 -0.67711 -0.63509 -0.58524 -0.55586 -0.53478 -0.51325 -0.49143 -0.47650 -0.46867 -0.44765 -0.44313 -0.42537 -0.41709 -0.40817 -0.40708 -0.39347 -0.38440 -0.37454 -0.36153 -0.35012 -0.33024 -0.31831 -0.30046 -0.29161 -0.28376 -0.26844 -0.26219 -0.24900 -0.24310 -0.22817 -0.21648 -0.18487 -0.06000 -0.03391 0.01129 0.03195 0.04683 0.05751 0.07714 0.08925 0.10720 0.10957 0.11775 0.12172 0.12712 0.14216 0.15281 0.15630 0.16469 0.17480 0.18935 0.20053 0.20138 0.22079 0.23713 0.24070 0.25169 0.25340 0.26238 0.29716 0.30988 0.32228 0.33017 0.33398 0.34955 0.37031 0.38268 0.38543 0.39443 0.41046 0.42020 0.43172 0.45180 0.45601 0.46520 0.47556 0.48706 0.49744 0.52159 0.54748 0.56295 0.58205 0.59660 0.60146 0.64695 0.65329 0.68775 0.70152 0.72450 0.73891 0.76833 0.77280 0.78095 0.79280 0.81834 0.82178 0.82794 0.86151 0.87038 0.89712 0.92008 0.92718 0.94431 0.95019 0.96524 0.98305 1.03116 1.04036 1.05871 1.07258 1.08415 1.10096 1.11886 1.14291 1.16221 1.19391 1.24595 1.27045 1.33611 1.39798 1.43646 1.61068 1.63005 1.67493 1.69762 1.72628 1.79037 22.31127 22.37727 22.48673 22.56152 22.62370 22.64830 31.41780 31.49070 41.44167 41.48287 41.50194 41.51939 41.52870 41.55001 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 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 -18.82390 -18.82026 -18.77653 -18.77179 -18.75862 -18.75134 -14.05195 -13.97725 -10.07555 -10.04412 -9.96803 -9.96148 -9.95390 -9.94641 -1.03016 -1.02722 -0.94859 -0.94666 -0.93163 -0.92007 -0.86302 -0.81193 -0.71072 -0.67711 -0.63509 -0.58524 -0.55586 -0.53478 -0.51325 -0.49143 -0.47650 -0.46867 -0.44765 -0.44313 -0.42537 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-14.4881 -19.7278 -7.9518 14.2608 -2549.9794 -767.0963 -517.4956 -158.8617 100.0543 -78.5752 36.3874 189.0696 13.0647 -422.1618 -452.4394 -208.1438 -41.6125 6.3817 1.6272 0 -795.7714973 6.213E-9 3.229E-5 1.1917996,0.7345531,-1.9263527,-5.1520292,-8.0733338,-0.8185858 C01 [X(C6H12N2O6)] 0.8264474 -1.0636788 -0.6961272 @ 0.000010571 0.000018871 -0.000020918 -0.000075631 0.000023374 -0.000008100 0.000083975 0.000001743 0.000040640 -0.000008986 -0.000007464 -0.000001588 -0.000007194 -0.000001078 0.000015478 0.000038330 0.000024129 0.000039620 -0.000073094 -0.000073984 0.000025232 -0.000018640 0.000020574 0.000028345 -0.000004293 -0.000053045 -0.000003657 0.000014364 -0.000017409 0.000089607 -0.000007004 0.000056720 0.000010512 -0.000019800 0.000030695 -0.000066266 -0.000000355 -0.000004260 -0.000046196 -0.000014482 -0.000095164 -0.000065830 -0.000025868 -0.000011764 0.000002209 0.000029649 -0.000003010 0.000032750 0.000007180 0.000000272 -0.000002077 0.000000742 -0.000005041 0.000006147 0.000003306 -0.000001908 0.000011287 -0.000006715 0.000038120 -0.000034150 0.000014159 0.000027514 -0.000010972 0.000010736 0.000009362 0.000028371 0.000042412 0.000023732 -0.000007029 0.000000464 -0.000007673 -0.000018397 0.000005451 0.000011658 -0.000033800 0.000000725 -0.000004966 -0.000011219 196.0739999999999 AuxInfo=1/0/N:12,10,11,9,13,14,7,8,2,1,4,5,6,3/CRV:5.3,6.3,12.1,13.1/rA:26OOOOO1O1NNCCCCC3C3HHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s7s9;s3s10;s4s5s11;s3s6s8;s9;s10;s11;s12;s12;s7;s7;s1;s2;s4;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000192958 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H12N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.0739999999999 0 1 AuxInfo=1/0/N:12,10,11,9,13,14,7,8,2,1,4,5,6,3/CRV:5.3,6.3,12.1,13.1/rA:26OOOOO1O1NNCCCCC3C3HHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s7s9;s3s10;s4s5s11;s3s6s8;s9;s10;s11;s12;s12;s7;s7;s1;s2;s4;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10548.inp" -scrdir="/scratch/" chk=000192958-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000192958 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000171 0.000064 0.039942 0.012449 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.674570e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 996.7886682918 164 384 164 55 55 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 26 26 26 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 0 196.0739999999999 AuxInfo=1/0/N:12,10,11,9,13,14,7,8,2,1,4,5,6,3/CRV:5.3,6.3,12.1,13.1/rA:26OOOOO1O1NNCCCCC3C3HHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s7s9;s3s10;s4s5s11;s3s6s8;s9;s10;s11;s12;s12;s7;s7;s1;s2;s4;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.666508 0.000000 3.956292 2.970357 0.000000 4.400394 4.861351 5.513062 0.000000 2.881553 5.034756 5.585074 2.316159 0.000000 5.525916 2.782771 2.360841 6.779534 7.188709 0.000000 2.901989 3.965880 2.940558 3.205170 3.096336 4.986208 0.000000 6.150253 4.267398 2.278016 6.597232 7.309723 2.341346 4.493664 0.000000 1.469374 2.396940 3.352302 3.635600 2.900705 4.584124 2.567466 5.322991 0.000000 2.414130 1.459742 2.568640 4.876280 4.435787 3.296969 3.318972 4.516398 1.541348 0.000000 2.488881 3.029380 3.287611 2.441677 2.469158 4.802589 1.475530 4.887115 1.560795 2.628628 0.000000 3.014460 2.513751 1.498095 5.690968 5.258313 2.787871 3.275674 3.646868 2.635514 1.543498 3.269547 0.000000 3.045573 4.251630 4.796860 1.385264 1.261685 6.282853 2.392033 6.296952 2.498892 3.907903 1.528593 4.714422 0.000000 5.151055 3.089634 1.405270 6.221106 6.652127 1.263861 4.088099 1.370390 4.308057 3.281215 4.222070 2.457405 5.724065 0.000000 2.130321 2.521539 4.285989 3.588633 2.916411 5.127564 3.474419 6.100251 1.111515 2.125860 2.177995 3.527542 2.615148 5.051988 0.000000 2.533468 2.127716 3.445113 5.674105 4.906647 3.902165 4.237120 5.412808 2.121435 1.114459 3.528014 2.108796 4.612464 4.101483 2.402748 0.000000 3.421190 2.637404 3.200116 2.493139 3.315241 4.294195 2.116293 4.369725 2.182304 2.788044 1.101509 3.461335 2.159158 3.790996 2.561799 3.802558 0.000000 3.869111 2.883128 2.104800 6.716523 6.284819 2.507702 4.368846 3.820419 3.541906 2.177837 4.321442 1.104716 5.762364 2.555848 4.285066 2.338977 4.409293 0.000000 2.602260 3.434626 2.071938 5.817100 5.029465 3.813146 3.098828 4.301843 2.773181 2.178398 3.394938 1.100901 4.694131 3.300917 3.782308 2.530946 3.885998 1.812175 0.000000 3.468471 3.815732 2.135073 3.940292 4.090913 4.258830 1.024801 3.520294 3.005988 3.280493 2.092217 2.867624 3.287592 3.232039 3.981462 4.275847 2.333223 3.883228 2.833048 0.000000 2.476418 4.475162 3.328999 3.799060 3.031086 5.520847 1.027116 5.130985 2.701921 3.522215 2.085690 3.363466 2.745328 4.640428 3.667711 4.247766 2.975839 4.433862 2.854468 1.701806 0.000000 0.997804 4.367773 4.746743 4.021390 2.117033 6.384887 3.077883 6.864563 1.996409 3.272911 2.632096 3.954778 2.646199 5.954913 2.360461 3.417528 3.660642 4.852697 3.513258 3.863925 2.593325 0.000000 4.410433 1.000262 2.799789 5.679127 5.953170 1.902633 4.503496 3.741339 3.258468 2.024575 3.795737 2.523958 5.124804 2.518107 3.501333 2.580119 3.314634 2.569825 3.591451 4.136047 5.030190 5.198388 0.000000 4.951686 5.758027 6.455222 0.997174 2.394417 7.766554 3.975988 7.570967 4.371011 5.716747 3.304768 6.571026 1.960622 7.207938 4.218307 6.431383 3.475647 7.607126 6.615423 4.791636 4.422775 4.398326 6.612856 0.000000 6.140625 4.819430 2.423519 6.433564 7.124810 3.242608 4.141753 1.017392 5.448685 4.865502 4.816045 3.906784 6.144290 2.085266 6.318359 5.812177 4.417838 4.256338 4.335611 3.130782 4.741344 6.777007 4.451314 7.366758 0.000000 7.058271 4.793533 3.221282 7.256812 8.148477 2.591918 5.416710 1.016602 6.137708 5.261888 5.703137 4.494231 7.079455 2.059414 6.824264 6.122266 5.058994 4.529621 5.233110 4.466959 6.106864 7.776552 4.148518 8.233085 1.766002 0.000000 C6H12N2O6 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 0 196.0739999999999 AuxInfo=1/0/N:12,10,11,9,13,14,7,8,2,1,4,5,6,3/CRV:5.3,6.3,12.1,13.1/rA:26OOOOO1O1NNCCCCC3C3HHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s7s9;s3s10;s4s5s11;s3s6s8;s9;s10;s11;s12;s12;s7;s7;s1;s2;s4;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1446832 0.3876320 0.3510754 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= 5886 NPrTT= 30220 LenC2= 5434 LenP2D= 18465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.66D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 163 163 163 163 163 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -795.418476201400 -795.521720697200 -0.103244495800 -795.607021124555 -0.085300427355 -794.836175563166 0.770845561389 -795.700484000394 -0.864308437228 -795.764022554342 -0.063538553947 -795.770914018601 -0.006891464260 -795.771279284630 -0.000365266028 -795.771291719470 -0.000012434841 -795.771302065539 -0.000010346068 -795.771416141592 -0.000114076053 -795.771416346248 -0.000000204656 -795.771416331960 0.000000014287 -795.771416411585 -0.000000079625 -795.771416418072 -0.000000006487 -795.771416419075 -0.000000001003 -795.771416419113 -0.000000000038 -795.771416419098 0.000000000015 -795.771416419 18 7.923212361879e+02 -3.862252078017e+03 1.277370757118e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790958. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.40D-15 1.23D-09 XBig12= 1.17D+02 4.99D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.40D-15 1.23D-09 XBig12= 5.64D+01 1.97D+00. 78 vectors produced by pass 2 Test12= 7.40D-15 1.23D-09 XBig12= 1.77D-01 4.22D-02. 78 vectors produced by pass 3 Test12= 7.40D-15 1.23D-09 XBig12= 1.25D-04 8.54D-04. 62 vectors produced by pass 4 Test12= 7.40D-15 1.23D-09 XBig12= 1.11D-08 1.10D-05. 4 vectors produced by pass 5 Test12= 7.40D-15 1.23D-09 XBig12= 7.67D-13 1.12D-07. 1 vectors produced by pass 6 Test12= 7.40D-15 1.23D-09 XBig12= 2.09D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 379 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.093 -6.225 98.995 -2.553 1.773 83.089 167.694 -17.202 173.466 -18.513 4.822 155.543 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1088.900S 2017-10-18T13:06:09.000+02:00 -18.82388 -18.82026 -18.77653 -18.77179 -18.75861 -18.75134 -14.05196 -13.97725 -10.07555 -10.04412 -9.96801 -9.96147 -9.95389 -9.94640 -1.03015 -1.02722 -0.94859 -0.94665 -0.93163 -0.92008 -0.86302 -0.81193 -0.71072 -0.67711 -0.63508 -0.58524 -0.55586 -0.53478 -0.51325 -0.49143 -0.47650 -0.46867 -0.44765 -0.44312 -0.42537 -0.41708 -0.40817 -0.40708 -0.39347 -0.38439 -0.37454 -0.36153 -0.35012 -0.33024 -0.31830 -0.30046 -0.29160 -0.28376 -0.26844 -0.26219 -0.24900 -0.24310 -0.22817 -0.21648 -0.18487 -0.06000 -0.03391 0.01130 0.03196 0.04683 0.05752 0.07714 0.08927 0.10720 0.10958 0.11776 0.12172 0.12713 0.14215 0.15281 0.15631 0.16470 0.17480 0.18934 0.20053 0.20139 0.22080 0.23712 0.24071 0.25171 0.25341 0.26238 0.29721 0.30992 0.32229 0.33018 0.33399 0.34955 0.37032 0.38269 0.38543 0.39445 0.41055 0.42022 0.43170 0.45182 0.45604 0.46520 0.47557 0.48706 0.49745 0.52162 0.54747 0.56296 0.58204 0.59660 0.60145 0.64697 0.65329 0.68777 0.70151 0.72450 0.73890 0.76833 0.77280 0.78100 0.79283 0.81836 0.82178 0.82795 0.86153 0.87039 0.89712 0.92009 0.92719 0.94431 0.95021 0.96526 0.98306 1.03117 1.04036 1.05870 1.07257 1.08415 1.10097 1.11886 1.14293 1.16221 1.19390 1.24594 1.27047 1.33613 1.39799 1.43643 1.61069 1.63008 1.67494 1.69764 1.72630 1.79039 22.31127 22.37728 22.48674 22.56153 22.62371 22.64831 31.41779 31.49070 41.44167 41.48288 41.50194 41.51939 41.52871 41.55001 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 O O O O O O N N C C C C C C H H H H H H H H H H H H -0.473983 -0.475264 -0.300337 -0.386788 -0.273960 -0.311305 -0.561684 -0.607613 -0.099367 -0.071579 -0.263057 -0.395464 0.224312 0.340524 0.230381 0.219323 0.284736 0.249062 0.262708 0.314395 0.271932 0.372369 0.379671 0.378745 0.343367 0.348875 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 O O O N N C C C C C C -0.101613 -0.095592 -0.300337 -0.008043 -0.273960 -0.311305 0.024643 0.084628 0.131015 0.147744 0.021678 0.116306 0.224312 0.340524 0.00000 -8.75633345e-01 1.05794997e+00 -6.43004817e-01 1.15093405e+02 -6.22472376e+00 9.89954821e+01 -2.55272473e+00 1.77327049e+00 8.30888037e+01 -16.3766 -0.0010 -0.0008 -0.0007 3.8773 7.7559 31.6388 49.2016 61.5724 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 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 31.1287 49.1127 61.5274 78.8110 97.6672 148.0131 148.8562 182.5307 205.9182 236.8789 247.2072 274.4167 322.8810 333.7372 366.8064 409.3588 459.7528 471.5669 521.3161 537.3053 577.6788 580.6157 594.6451 609.9710 616.6718 675.8930 694.4324 710.3910 722.0172 755.9450 768.8757 812.5761 864.3586 905.1006 951.0213 989.8177 1021.2325 1055.0812 1068.6983 1081.0864 1102.0849 1116.4757 1170.2626 1221.6665 1238.6559 1248.7212 1270.4230 1301.2489 1312.4312 1322.0767 1333.2323 1379.5214 1399.2224 1403.8879 1433.1239 1443.6516 1589.0189 1611.8970 1660.5704 1672.7737 2930.8792 2968.4870 3029.9078 3085.3479 3118.4877 3386.9062 3442.8637 3454.4300 3489.0642 3554.2727 3570.4486 3708.5979 5.5932 7.1338 7.7172 5.0105 7.2064 7.0344 5.5278 7.2678 6.6910 3.5782 6.3377 4.4055 3.1463 3.0469 1.4321 2.9944 3.6650 3.8778 1.0704 1.1915 1.1960 3.3809 2.0517 1.3521 1.5136 3.4153 1.8467 6.1586 4.5607 3.7890 4.0322 3.5689 3.5029 3.0761 2.4633 5.8384 4.8619 2.1458 2.3610 2.2500 2.4932 2.1264 1.4257 1.3122 1.0790 1.1456 1.1155 1.4238 1.5554 1.9061 1.5611 1.4992 1.4856 1.6005 1.5454 1.2178 1.2801 3.8098 1.2994 4.6735 1.0819 1.0845 1.0616 1.0859 1.1046 1.0677 1.0449 1.0651 1.0636 1.0451 1.0968 1.1058 0.0032 0.0101 0.0172 0.0183 0.0405 0.0908 0.0722 0.1427 0.1672 0.1183 0.2282 0.1955 0.1933 0.1999 0.1135 0.2956 0.4564 0.5081 0.1714 0.2027 0.2351 0.6715 0.4274 0.2964 0.3391 0.9193 0.5247 1.8312 1.4008 1.2757 1.4045 1.3884 1.5419 1.4847 1.3127 3.3702 2.9875 1.4074 1.5888 1.5494 1.7842 1.5617 1.1504 1.1539 0.9754 1.0525 1.0608 1.4204 1.5785 1.9629 1.6349 1.6810 1.7137 1.8586 1.8701 1.4954 1.9044 5.8321 2.1111 7.7049 5.4754 5.6303 5.7423 6.0903 6.3289 7.2162 7.2972 7.4887 7.6289 7.7784 8.2380 8.9606 1.7987 2.0333 10.2559 9.1969 8.8827 3.2462 4.3343 2.6222 1.7194 14.0733 4.2337 5.7999 43.9558 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