Gaussian 09 GINC-KIMIK2077 CBGUSER 000196420 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.12009999999987 0 1 AuxInfo=1/0/N:16,14,17,10,11,15,12,13,18,6,7,8,9,2,3,4,5,1/E:(16,17)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,15.1,16.1,17.1/rA:26OOO1O1O1NN2N2NCC3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;;s1;s1;s4s5;s6;s6;s7s11;s8s12;s11;s9s13;s10;s14s15;s2s3s10;s10;s6;s14;s16;s16;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8577.inp" -scrdir="/scratch/" chk=000196420.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 000196420 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 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 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 R26 R27 1 1 2 2 3 4 5 6 6 6 7 8 9 10 10 10 11 11 12 13 14 14 15 16 16 16 17 7 8 18 26 18 9 9 10 11 20 12 13 15 16 18 19 12 14 13 15 17 21 17 22 23 24 25 1.3595 1.3818 1.3724 0.9979 1.2013 1.2261 1.2135 1.4774 1.378 1.0234 1.3402 1.3404 1.4667 1.5225 1.5423 1.1304 1.457 1.3903 1.4946 1.4326 1.4147 1.0934 1.3853 1.1016 1.0999 1.1006 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 7 18 10 10 11 1 1 4 4 5 6 6 6 16 16 18 6 6 12 7 7 11 8 8 12 11 11 17 9 9 13 10 10 10 22 22 23 14 14 15 2 2 3 1 2 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 8 26 11 20 20 12 13 5 15 15 16 18 19 18 19 19 12 14 14 11 13 13 12 15 15 17 21 21 13 17 17 22 23 24 23 24 24 15 25 25 3 10 10 111.704 113.3837 122.8554 117.018 120.0374 107.2981 107.4269 124.8061 116.0688 119.1251 110.637 108.3236 109.757 109.045 110.2341 108.7957 117.5656 125.0156 117.4167 132.509 107.3748 120.1159 106.1962 135.2269 118.5769 122.0268 120.4835 117.4779 121.6043 119.7612 118.6342 112.6487 111.7909 111.2125 107.5913 106.5424 106.7147 123.2159 118.061 118.723 121.5893 107.9702 130.4405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 D60 D61 8 7 26 26 11 11 11 20 20 20 10 10 20 20 1 1 1 1 4 4 5 5 6 6 6 18 18 18 19 19 19 6 6 16 16 19 19 6 6 14 14 6 6 12 12 7 7 11 11 8 8 12 12 11 11 21 21 9 9 13 13 1 1 2 2 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 8 18 18 10 10 10 10 10 10 11 11 11 11 12 12 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 12 13 3 10 16 18 19 16 18 19 12 14 12 14 11 13 12 15 13 17 13 17 22 23 24 22 23 24 22 23 24 2 3 2 3 2 3 7 13 7 13 17 21 17 21 8 15 8 15 9 17 9 17 15 25 15 25 14 25 14 25 0.0502 -0.0638 -0.4041 179.6203 -159.2983 81.2273 -37.4308 24.1406 -95.3338 146.0081 176.5268 -2.9224 -7.0121 173.5386 -179.84 -0.0178 0.0488 -179.8623 179.6121 -0.2019 -0.4479 179.7381 -64.6576 56.6408 175.8118 54.3813 175.6797 -65.1493 173.7557 -64.9459 54.2252 -109.2916 70.7357 130.2379 -49.7348 9.974 -169.9987 1.4569 -178.3469 -179.0512 1.1449 178.1387 -3.1496 -1.3113 177.4004 -0.0201 179.9086 179.8284 -0.2429 -0.4452 179.3709 179.652 -0.532 0.5576 -179.5567 -178.1911 1.6947 -179.7678 0.3471 0.4127 -179.4724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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= 7750 NPrTT= 40872 LenC2= 6807 LenP2D= 22790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.87D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00434 0.00491 0.00809 0.01231 0.01408 0.01547 0.01606 0.01843 0.01895 0.01914 0.02036 0.02043 0.02125 0.02158 0.02589 0.04083 0.04476 0.04820 0.05190 0.05638 0.05728 0.06078 0.09735 0.15412 0.15671 0.15772 0.15943 0.15988 0.16056 0.16154 0.16786 0.17886 0.19816 0.20969 0.22473 0.23339 0.23652 0.24650 0.24812 0.25001 0.25292 0.25587 0.26327 0.27755 0.29101 0.29897 0.30986 0.31684 0.33372 0.33487 0.33623 0.33721 0.34307 0.34562 0.36274 0.37912 0.40357 0.41710 0.42913 0.43806 0.44277 0.46181 0.47410 0.48193 0.50176 0.51694 0.53481 0.60747 0.85222 0.94129 1.02884 RFO step: Lambda=-7.83294587D-08. 1 2 0.00116338 0.00000080 0.00000143 0.00000136 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 D57 D58 D59 D60 D61 2.70216 2.76506 2.64401 1.88212 2.35166 2.45390 2.44374 2.76365 2.59689 1.93382 2.55746 2.58318 2.75655 2.92247 2.91785 2.08795 2.73622 2.66976 2.75061 2.71420 2.68807 2.06557 2.64956 2.08802 2.08496 2.08254 2.06833 1.95768 1.92363 2.16421 2.06045 2.05116 1.81470 1.80088 2.16886 2.06070 2.05362 1.92250 1.94059 1.91542 1.90059 1.90462 1.87929 2.06706 2.18999 2.02601 2.19895 1.93589 2.14834 1.91562 2.30649 2.06107 2.11485 2.10155 2.06674 2.12791 2.09048 2.06479 1.93392 1.91925 1.92373 1.90398 1.89046 1.89169 2.15128 2.09054 2.04137 2.15776 1.91849 2.20641 0.00090 -0.00065 0.02993 -3.07884 -2.90333 1.27130 -0.80599 0.37175 -1.73681 2.46909 -3.12679 0.03258 -0.11802 3.04134 3.13852 -0.00079 0.00014 3.13804 -3.14005 0.00569 0.00013 -3.13732 -1.05748 1.04882 3.13336 1.07489 -3.10199 -1.01744 3.12186 -1.05502 1.02952 -2.53159 0.64397 1.63020 -1.47743 -0.43279 2.74277 0.02087 -3.12327 -3.13683 0.00221 3.11640 -0.03553 -0.00780 3.12346 0.00043 -3.13806 -3.13895 0.00575 -0.00003 3.13748 3.13762 -0.00806 0.00563 -3.13996 -3.12583 0.01176 3.14036 0.00266 0.00276 -3.13494 0.00002 -0.00001 -0.00008 0.00000 0.00005 -0.00006 0.00014 0.00003 -0.00002 0.00000 -0.00003 -0.00005 0.00002 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00019 -0.00022 -0.00006 0.00001 0.00000 -0.00002 0.00004 0.00019 0.00001 0.00001 -0.00007 -0.00007 -0.00006 -0.00012 0.00005 -0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00008 0.00031 -0.00018 -0.00007 -0.00004 0.00008 -0.00002 0.00000 0.00002 0.00003 -0.00026 -0.00017 0.00020 0.00012 0.00009 -0.00010 0.00011 0.00000 0.00002 0.00001 -0.00003 -0.00002 -0.00003 0.00005 0.00000 -0.00001 0.00001 0.00007 0.00001 -0.00008 -0.00012 0.00012 0.00002 0.00008 -0.00013 0.00003 0.00006 -0.00006 0.00000 0.00000 0.00001 0.00000 0.00022 -0.00053 -0.00047 -0.00090 0.00141 0.00131 0.00146 0.00075 0.00064 0.00080 -0.00024 -0.00044 0.00041 0.00021 0.00000 0.00018 0.00062 0.00027 0.00006 -0.00003 0.00024 0.00015 -0.00013 -0.00004 0.00009 -0.00030 -0.00021 -0.00008 0.00000 0.00009 0.00022 0.00282 0.00238 0.00281 0.00237 0.00251 0.00207 0.00015 -0.00005 0.00033 0.00013 0.00013 -0.00018 -0.00007 -0.00038 -0.00054 -0.00025 -0.00037 -0.00008 0.00024 0.00032 -0.00013 -0.00005 -0.00006 0.00000 0.00025 0.00031 0.00020 0.00014 0.00011 0.00006 0.00004 0.00003 -0.00012 -0.00001 0.00004 -0.00006 0.00014 0.00002 -0.00005 0.00001 -0.00002 -0.00007 0.00003 -0.00011 0.00011 0.00005 0.00001 0.00003 0.00007 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00003 0.00002 -0.00007 0.00000 0.00010 0.00000 0.00004 0.00002 0.00004 -0.00006 -0.00009 -0.00006 -0.00004 0.00012 0.00009 -0.00002 0.00004 -0.00004 0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00002 0.00004 -0.00006 0.00005 -0.00005 0.00000 0.00006 0.00002 -0.00003 -0.00001 -0.00004 0.00000 -0.00001 -0.00005 0.00006 0.00003 0.00016 -0.00019 -0.00028 0.00018 0.00012 -0.00006 0.00005 0.00000 0.00009 -0.00022 -0.00028 -0.00018 0.00009 0.00054 0.00036 0.00081 -0.00001 0.00027 -0.00001 0.00003 0.00000 -0.00018 -0.00003 -0.00021 0.00023 0.00026 0.00026 0.00017 0.00021 0.00020 0.00026 0.00030 0.00029 -0.00166 -0.00184 -0.00159 -0.00177 -0.00175 -0.00194 0.00052 0.00021 0.00011 -0.00020 -0.00033 0.00006 0.00011 0.00051 -0.00017 -0.00020 0.00009 0.00006 -0.00006 0.00012 -0.00002 0.00016 0.00011 0.00008 -0.00027 -0.00031 -0.00008 -0.00004 -0.00025 -0.00022 0.00023 -0.00019 -0.00018 0.00000 0.00005 -0.00009 0.00018 0.00022 -0.00004 0.00002 -0.00009 -0.00014 -0.00003 -0.00024 0.00016 0.00003 0.00002 0.00001 0.00009 0.00003 0.00001 -0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00005 0.00009 0.00024 -0.00017 0.00004 -0.00004 0.00012 0.00000 0.00004 -0.00004 -0.00006 -0.00033 -0.00021 0.00033 0.00021 0.00007 -0.00006 0.00006 -0.00001 0.00004 0.00002 -0.00006 -0.00004 -0.00003 0.00008 0.00002 0.00003 -0.00005 0.00012 -0.00004 -0.00008 -0.00005 0.00013 -0.00001 0.00006 -0.00017 0.00003 0.00005 -0.00010 0.00006 0.00003 0.00018 -0.00019 -0.00006 -0.00035 -0.00035 -0.00095 0.00147 0.00131 0.00156 0.00053 0.00037 0.00062 -0.00015 0.00010 0.00077 0.00102 -0.00001 0.00045 0.00061 0.00030 0.00006 -0.00021 0.00021 -0.00006 0.00010 0.00023 0.00035 -0.00013 0.00000 0.00012 0.00026 0.00039 0.00051 0.00116 0.00053 0.00123 0.00060 0.00076 0.00013 0.00067 0.00016 0.00044 -0.00007 -0.00020 -0.00012 0.00005 0.00013 -0.00071 -0.00045 -0.00028 -0.00001 0.00018 0.00045 -0.00015 0.00011 0.00006 0.00008 -0.00003 0.00000 0.00012 0.00010 -0.00014 -0.00016 2.70239 2.76487 2.64383 1.88212 2.35171 2.45382 2.44392 2.76387 2.59685 1.93383 2.55737 2.58303 2.75652 2.92223 2.91801 2.08799 2.73625 2.66977 2.75070 2.71422 2.68808 2.06556 2.64955 2.08805 2.08492 2.08255 2.06834 1.95763 1.92373 2.16445 2.06028 2.05120 1.81466 1.80100 2.16886 2.06074 2.05359 1.92244 1.94026 1.91521 1.90092 1.90483 1.87936 2.06700 2.19006 2.02600 2.19899 1.93591 2.14828 1.91558 2.30645 2.06115 2.11487 2.10158 2.06670 2.12803 2.09044 2.06471 1.93387 1.91939 1.92373 1.90404 1.89029 1.89172 2.15132 2.09043 2.04143 2.15779 1.91867 2.20622 0.00084 -0.00100 0.02957 -3.07979 -2.90186 1.27261 -0.80443 0.37228 -1.73644 2.46970 -3.12694 0.03268 -0.11725 3.04236 3.13851 -0.00034 0.00075 3.13833 -3.13999 0.00547 0.00034 -3.13739 -1.05739 1.04905 3.13371 1.07476 -3.10199 -1.01733 3.12212 -1.05463 1.03003 -2.53042 0.64451 1.63142 -1.47683 -0.43203 2.74290 0.02154 -3.12311 -3.13639 0.00214 3.11620 -0.03565 -0.00775 3.12359 -0.00029 -3.13851 -3.13923 0.00573 0.00015 3.13793 3.13746 -0.00794 0.00568 -3.13988 -3.12586 0.01176 3.14048 0.00276 0.00262 -3.13511 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000020 0.003955 0.001164 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.921190e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 5 6 6 6 7 8 9 10 10 10 11 11 12 13 14 14 15 16 16 16 17 7 8 18 26 18 9 9 10 11 20 12 13 15 16 18 19 12 14 13 15 17 21 17 22 23 24 25 1.4299 1.4632 1.3991 0.996 1.2444 1.2986 1.2932 1.4625 1.3742 1.0233 1.3533 1.367 1.4587 1.5465 1.5441 1.1049 1.4479 1.4128 1.4556 1.4363 1.4225 1.0931 1.4021 1.1049 1.1033 1.102 1.0945 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 7 18 10 10 11 1 1 4 4 5 6 6 6 16 16 18 6 6 12 7 7 11 8 8 12 11 11 17 9 9 13 10 10 10 22 22 23 14 14 15 2 2 3 1 2 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 8 26 11 20 20 12 13 5 15 15 16 18 19 18 19 19 12 14 14 11 13 13 12 15 15 17 21 21 13 17 17 22 23 24 23 24 24 15 25 25 3 10 10 112.1669 110.216 124.0003 118.0553 117.523 103.9745 103.183 124.2665 118.0695 117.6639 110.1512 111.1874 109.7453 108.8959 109.1266 107.6755 118.4337 125.4774 116.0817 125.9908 110.9183 123.0908 109.7572 132.152 118.0905 121.1718 120.4099 118.4157 121.9203 119.7758 118.3035 110.8054 109.9652 110.2218 109.0901 108.3154 108.3858 123.259 119.779 116.9617 123.6306 109.9216 126.4178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D56 D57 D58 D59 D60 8 7 26 26 11 11 11 20 20 20 10 10 20 20 1 1 1 1 4 4 5 5 6 6 6 18 18 18 19 19 19 6 6 16 16 19 19 6 6 14 14 6 6 12 12 7 7 11 11 8 8 12 12 11 11 21 21 9 9 13 1 1 2 2 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 8 18 18 10 10 10 10 10 10 11 11 11 11 12 12 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 12 13 3 10 16 18 19 16 18 19 12 14 12 14 11 13 12 15 13 17 13 17 22 23 24 22 23 24 22 23 24 2 3 2 3 2 3 7 13 7 13 17 21 17 21 8 15 8 15 9 17 9 17 15 25 15 25 14 25 14 0.0516 -0.0371 1.7146 -176.4046 -166.3483 72.8401 -46.1799 21.2999 -99.5118 141.4683 -179.1517 1.8665 -6.7623 174.256 179.8238 -0.045 0.0081 179.7962 -179.9115 0.3257 0.0073 -179.7555 -60.5894 60.093 179.5285 61.5869 -177.7308 -58.2953 178.8695 -60.4482 58.9874 -145.0492 36.8968 93.4035 -84.6504 -24.7971 157.149 1.196 -178.9503 -179.7272 0.1265 178.5564 -2.0357 -0.4466 178.9612 0.0245 -179.7974 -179.8488 0.3293 -0.0018 179.7644 179.7721 -0.4617 0.3223 -179.9066 -179.0971 0.674 179.9294 0.1523 0.1581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.12009999999987 AuxInfo=1/0/N:16,14,17,10,11,15,12,13,18,6,7,8,9,2,3,4,5,1/E:(16,17)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,15.1,16.1,17.1/rA:26OOO1O1O1NN2N2NCC3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;;s1;s1;s4s5;s6;s6;s7s11;s8s12;s11;s9s13;s10;s14s15;s2s3s10;s10;s6;s14;s16;s16;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.081224 0.000000 6.789658 2.248024 0.000000 5.656981 6.862722 8.137050 0.000000 4.281980 7.832967 8.610334 2.162051 0.000000 4.307575 3.284288 3.117451 6.358876 6.459211 0.000000 1.359467 5.951656 5.559250 5.872086 4.951777 3.009444 0.000000 1.381848 7.048578 7.145735 4.377201 2.900161 4.689366 2.268720 0.000000 4.477038 6.798867 7.780663 1.226131 1.213471 5.753461 4.816200 3.167557 0.000000 5.778461 2.359717 2.495088 7.086966 7.548192 1.477357 4.485787 6.078641 6.692151 0.000000 3.615693 3.605604 3.956349 5.002420 5.110726 1.378024 2.560774 3.639716 4.376178 2.508085 0.000000 2.174323 4.987129 5.043997 4.804321 4.301330 2.424855 1.340171 2.268985 3.881514 3.814730 1.456968 0.000000 2.194486 5.851967 6.222285 3.603676 2.812630 3.796428 2.286096 1.340443 2.530968 5.063360 2.557707 1.494615 0.000000 4.540358 3.244055 4.334877 4.109499 4.774255 2.455687 3.735417 4.156586 3.791831 2.979632 1.390270 2.433310 2.847773 0.000000 3.618993 5.578775 6.430834 2.288021 2.314323 4.287748 3.618552 2.564325 1.466664 5.268182 2.910939 2.516898 1.432633 2.463242 0.000000 6.543443 3.502353 3.024776 8.504173 8.829213 2.466980 5.197108 7.078660 8.045669 1.522476 3.752584 4.844061 6.219739 4.426977 6.603191 0.000000 4.531336 4.401251 5.594887 2.695028 3.557241 3.743017 4.129305 3.735761 2.467224 4.393048 2.453640 2.813100 2.423545 1.414713 1.385288 5.824224 0.000000 6.460509 1.372372 1.201272 7.357480 7.972810 2.448279 5.219455 6.686401 7.066072 1.542333 3.210919 4.501389 5.635667 3.412953 5.706549 2.495833 4.741402 0.000000 6.172596 2.350810 3.334906 6.684955 7.386138 2.142328 4.972950 6.274121 6.437044 1.130448 2.704234 4.099436 5.141790 2.720605 5.094816 2.187770 4.057012 2.186370 0.000000 4.051104 4.085713 3.372618 7.048285 6.872852 1.023394 2.691967 4.724482 6.313064 2.145590 2.087616 2.599706 4.087957 3.363276 4.858463 2.575874 4.540582 3.018949 2.995709 0.000000 5.589211 2.416874 3.976191 4.702239 5.690175 2.742575 4.686272 5.249465 4.617375 2.680816 2.161174 3.440620 3.938630 1.093405 3.421054 4.156083 2.150442 2.923293 2.180298 3.752273 0.000000 6.582199 3.970498 2.800573 9.087946 9.251223 2.798169 5.225506 7.273766 8.543278 2.196178 4.169438 5.089316 6.540486 5.025322 7.079594 1.101619 6.413696 2.726720 3.125259 2.557008 4.859211 0.000000 6.378124 4.389986 4.064491 8.622545 8.818286 2.722388 5.075482 6.972396 8.103338 2.184274 3.923606 4.842596 6.206158 4.695388 6.679983 1.099921 6.017248 3.473160 2.577059 2.697525 4.563445 1.776458 0.000000 7.605652 3.551814 3.312382 9.135388 9.652144 3.428414 6.265921 8.073889 8.791928 2.177565 4.621289 5.823502 7.140525 5.068988 7.381886 1.100585 6.464582 2.792240 2.499833 3.655122 4.584164 1.765013 1.765628 0.000000 5.583600 4.603380 6.127105 2.358912 3.867933 4.617686 5.231807 4.680263 2.661105 5.017960 3.430089 3.915734 3.423453 2.164864 2.145874 6.478055 1.103150 5.227331 4.511425 5.493418 2.438322 7.143816 6.721951 6.981874 0.000000 7.702566 0.997893 2.400093 7.238158 8.285996 4.114336 6.621281 7.631911 7.247690 3.273453 4.371097 5.670680 6.451388 3.946458 6.115235 4.311515 4.951930 1.991546 3.346786 4.844638 3.147645 4.630406 5.271579 4.281075 5.047465 0.000000 0.7484218 0.2407766 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119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.91417 -18.84358 -18.80426 -18.79117 -18.78582 -14.21841 -14.09489 -14.08380 -14.07605 -10.07064 -10.01420 -10.00309 -9.99337 -9.99143 -9.98085 -9.95763 -9.94361 -9.93215 -1.16828 -1.15169 -1.07365 -0.99661 -0.98781 -0.92326 -0.87631 -0.85390 -0.79401 -0.77206 -0.73491 -0.66347 -0.65963 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0.01575 -0.04490 0.07839 0.07049 0.00458 0.01634 -0.05296 0.04895 0.05448 0.36689 0.01692 -0.04540 0.60087 1.49490 -0.63303 -0.57391 0.46999 -0.20870 0.22351 -0.31253 0.53437 0.21114 0.83653 0.11688 -0.55402 0.17094 0.10142 0.01753 -0.06806 0.07744 -0.01910 0.04374 0.16989 0.46199 0.00747 -0.14814 -0.30062 0.15770 -0.11656 -0.08566 0.09942 -0.06822 -0.23893 -0.35063 0.01635 0.47423 -0.01544 0.00624 -0.00322 -0.07408 0.01419 0.00270 0.03165 0.00454 0.00922 -0.00558 0.00486 -0.00090 -0.00046 0.02292 0.00219 -0.00060 -0.00141 -0.00029 0.00006 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13283 0.85857 1.00831 0.90058 0.93498 1.15455 1.22002 0.14759 0.30707 0.41453 1.13232 0.85942 0.95129 0.87443 1.24846 1.03735 1.17978 0.49861 0.23470 0.40421 1.13247 0.85919 0.97830 0.82179 1.02810 1.27278 1.10744 0.32016 0.41163 0.23957 1.13259 0.85896 0.97939 0.90643 1.37018 0.91932 1.06465 0.43694 0.17262 0.36429 1.13261 0.85890 0.98453 0.90438 1.09024 1.21821 1.04036 0.25831 0.32585 0.34307 1.15909 0.83117 0.81610 0.75174 0.94823 0.99156 1.17845 0.09804 0.18553 0.44572 1.16011 0.82980 0.92667 0.80526 0.85098 1.05468 0.89685 0.08595 0.16680 0.25992 1.16025 0.82961 0.94128 0.82535 1.06841 0.79464 0.90062 0.21068 0.00792 0.25562 1.15947 0.83054 0.90027 0.54811 1.01519 0.98194 0.99418 0.16642 0.08099 0.29041 1.17433 0.81413 0.73287 0.59319 0.82077 0.89824 0.88493 0.02381 0.10749 0.09718 1.17437 0.81399 0.77269 0.27254 0.84370 0.94297 0.79693 -0.10577 -0.18898 0.16709 1.17429 0.81379 0.76399 0.44499 0.92132 0.85714 0.83895 0.11475 0.03912 0.24046 1.17431 0.81381 0.77046 0.38775 0.87037 0.92172 0.82295 0.14644 -0.04930 0.22060 1.17423 0.81411 0.74278 0.54809 0.93712 0.90779 0.82236 0.10813 0.04760 0.26311 1.17425 0.81397 0.75703 0.34600 0.82985 0.88469 0.90376 -0.06522 -0.21144 0.20992 1.17417 0.81432 0.72137 0.72368 0.89667 0.90677 0.93405 0.17353 0.19941 0.21292 1.17440 0.81395 0.75596 0.59638 0.91557 0.97030 0.72116 0.10630 0.13926 0.20448 1.17461 0.81390 0.81122 0.20968 0.75728 0.80464 0.89991 0.15284 0.07164 0.10788 0.50071 0.22843 0.48634 0.16674 0.50975 0.19632 0.50720 0.24567 0.50844 0.24273 0.50823 0.24615 0.50119 0.21125 0.46709 0.14556 9.3958 1.5342 -2.0120 9.7305 -120.6082 -107.1014 -101.6714 6.6927 -6.1524 5.9565 -10.8145 2.6923 8.1222 6.6927 -6.1524 5.9565 121.1018 18.7882 6.5624 49.5467 -7.3102 -35.9953 -21.8644 5.7212 12.7174 15.4460 -5240.4420 -1510.3257 -332.6326 221.4737 -132.1815 150.3911 39.3157 -21.1116 5.8300 -1063.8352 -859.8262 -267.9245 86.8662 48.3021 43.2768 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 0 244.12009999999987 AuxInfo=1/0/N:16,14,17,10,11,15,12,13,18,6,7,8,9,2,3,4,5,1/E:(16,17)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,15.1,16.1,17.1/rA:26OOO1O1O1NN2N2NCC3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;;s1;s1;s4s5;s6;s6;s7s11;s8s12;s11;s9s13;s10;s14s15;s2s3s10;s10;s6;s14;s16;s16;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.606673 0.000000 6.292033 2.331288 0.000000 5.763133 7.697942 7.598222 0.000000 4.273396 8.635223 7.998287 2.291178 0.000000 4.272921 3.609626 2.929537 6.444973 6.477573 0.000000 1.429922 6.340124 5.065592 5.977485 4.985343 2.899889 0.000000 1.463207 7.719156 6.626078 4.422684 2.810230 4.725593 2.400939 0.000000 4.502860 7.561534 7.156456 1.298550 1.293171 5.753353 4.845501 3.132997 0.000000 5.733570 2.411213 2.492835 7.200734 7.599570 1.462462 4.360518 6.113485 6.718861 0.000000 3.612405 4.145815 3.538668 5.089329 5.142154 1.374214 2.496240 3.685393 4.380466 2.504983 0.000000 2.193374 5.538651 4.571587 4.844924 4.270895 2.424842 1.353350 2.309198 3.838060 3.805411 1.447947 0.000000 2.218527 6.504767 5.647615 3.687397 2.819491 3.779768 2.314487 1.366957 2.531066 5.054512 2.552751 1.455560 0.000000 4.571372 3.910443 3.881477 4.188824 4.840332 2.477495 3.713863 4.209697 3.805028 3.012852 1.412778 2.427184 2.864194 0.000000 3.646542 6.316906 5.846742 2.365725 2.356208 4.295113 3.639471 2.562559 1.458704 5.296445 2.922900 2.479996 1.436291 2.485322 0.000000 6.487231 3.233932 3.258733 8.664688 8.905425 2.467544 5.061252 7.128835 8.109889 1.546503 3.776023 4.859715 6.232564 4.498911 6.665881 0.000000 4.565845 5.139133 5.060728 2.766937 3.629421 3.760242 4.130955 3.763503 2.474876 4.433840 2.469765 2.786914 2.436891 1.422465 1.402086 5.906853 0.000000 6.423957 1.399149 1.244447 7.375179 7.957874 2.480961 5.122392 6.693515 7.014488 1.544057 3.190791 4.479182 5.588957 3.377962 5.667495 2.514442 4.701480 0.000000 6.174863 2.424123 3.302982 6.906711 7.549690 2.109835 4.880434 6.370557 6.570229 1.104898 2.742369 4.127109 5.206893 2.827082 5.217399 2.175367 4.193486 2.154275 0.000000 3.950649 4.352417 3.280744 7.093535 6.823734 1.023332 2.521114 4.706911 6.263676 2.143307 2.058001 2.565899 4.019221 3.367204 4.820113 2.571661 4.527015 3.094676 2.955505 0.000000 5.614834 3.081768 3.636307 4.786551 5.772770 2.769496 4.649827 5.302588 4.642298 2.731311 2.180378 3.435880 3.955817 1.093055 3.450401 4.243518 2.167477 2.903285 2.302556 3.774034 0.000000 6.392574 3.741144 3.098517 9.131724 9.181205 2.743405 4.974202 7.191292 8.479456 2.196919 4.105896 4.999826 6.427980 5.019140 7.022741 1.104933 6.397886 2.777367 3.099551 2.493662 4.895960 0.000000 6.377279 4.146265 4.255919 8.816007 8.941279 2.726013 4.991732 7.078828 8.208609 2.184991 3.968403 4.902445 6.266277 4.776289 6.779784 1.103314 6.120585 3.479817 2.513897 2.703403 4.632775 1.798776 0.000000 7.556638 3.007450 3.589136 9.318913 9.757323 3.421215 6.132926 8.133780 8.879240 2.187315 4.643966 5.839639 7.164636 5.143477 7.461222 1.102034 6.561124 2.740111 2.507653 3.646017 4.674319 1.789039 1.788518 0.000000 5.601164 5.388735 5.634220 2.379766 3.922549 4.654175 5.224283 4.674636 2.638784 5.097759 3.454837 3.881416 3.416304 2.183544 2.134331 6.605131 1.094516 5.215160 4.701208 5.498466 2.486260 7.176088 6.859033 7.133288 0.000000 8.196795 0.995975 2.434834 8.076734 9.083223 4.382943 6.973868 8.272653 8.003940 3.292310 4.843473 6.173883 7.070507 4.542997 6.828122 4.038483 5.656616 1.978047 3.407284 5.069263 3.729182 4.373825 5.023082 3.747006 5.822054 0.000000 0.7418565 0.2366143 0.1925603 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 191 191 191 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 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= 7750 NPrTT= 40872 LenC2= 6779 LenP2D= 22651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.13D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 191 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -941.148328351560 -941.184567258423 -0.036238906862 -940.183057902979 1.001509355444 -941.331424569157 -1.148366666178 -941.304492688507 0.026931880649 -941.490313444251 -0.185820755744 -941.477677546434 0.012635897818 -941.518331144642 -0.040653598209 -941.568291456057 -0.049960311415 -941.569127717581 -0.000836261524 -941.569649929847 -0.000522212265 -941.569673774311 -0.000023844465 -941.569690569691 -0.000016795379 -941.569696716541 -0.000006146850 -941.569705965984 -0.000009249443 -941.569707766575 -0.000001800591 -941.569767931536 -0.000060164961 -941.569768159813 -0.000000228278 -941.569767994766 0.000000165048 -941.569768210774 -0.000000216008 -941.569768232029 -0.000000021256 -941.569768233285 -0.000000001255 -941.569768233542 -0.000000000257 -941.569768233625 -0.000000000083 -941.569768233619 0.000000000006 -941.569768234 25 9.386798416419e+02 -4.783281899845e+03 1.612992178545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.69657828e+00 6.03602073e-01 -7.91587446e-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 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.013471590 -0.022857645 0.004495010 -0.006472471 0.031679383 -0.005202370 0.028924192 -0.039789726 0.052045342 -0.004328144 0.095856536 -0.011170425 -0.078842431 -0.066506749 0.015674381 0.006204057 0.004832148 -0.005020838 0.065461005 -0.008955184 -0.006144595 -0.058676994 0.020997894 0.003574344 0.071050540 -0.018631332 -0.004526505 -0.005199961 0.000153027 -0.003337852 0.002761141 -0.031997660 0.004343749 -0.024196763 0.027698309 -0.000644767 0.034261869 -0.002835436 -0.003203184 0.002853203 0.014428341 -0.002348770 -0.003268949 -0.013984639 0.002121417 0.008273691 -0.007445783 -0.006028302 0.002985958 0.012332505 -0.002472371 -0.021886035 0.025754492 -0.046799743 0.002593233 -0.011488699 0.012122955 -0.003183746 0.000437687 -0.000400532 0.000040007 -0.001910331 0.000529394 -0.001412201 -0.000214231 0.004048740 -0.003356047 0.000047210 -0.002385653 0.000831163 0.002927573 0.000336537 -0.002136468 -0.006432930 0.001089186 0.000191743 -0.004094762 -0.000695148 0.095856536 0.025084567 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -941.600032110628 -941.600434971017 -0.000402860388 -941.600436945822 -0.000001974805 -941.600435662049 0.000001283773 -941.600437375640 -0.000001713591 -941.600477194450 -0.000039818809 -941.600477137934 0.000000056516 -941.600477072642 0.000000065292 -941.600477317916 -0.000000245274 -941.600477481272 -0.000000163356 -941.600477485034 -0.000000003762 -941.600477485721 -0.000000000688 -941.600477485891 -0.000000000170 -941.600477485895 -0.000000000003 -941.600477485914 -0.000000000019 -941.600477486 15 9.376576346359e+02 -4.755558033746e+03 1.599911890959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.902535 -18.850915 -18.807473 -18.792256 -18.789892 -14.206254 -14.102620 -14.094257 -14.080398 -10.075681 -10.018736 -10.007754 -9.996874 -9.996133 -9.988907 -9.963498 -9.953607 -9.942147 -1.101028 -1.096487 -1.056706 -0.979105 -0.944936 -0.929071 -0.862364 -0.853377 -0.790088 -0.772493 -0.736440 -0.664530 -0.658936 -0.643235 -0.618845 -0.590839 -0.560888 -0.526458 -0.515423 -0.502941 -0.495461 -0.481634 -0.468891 -0.464162 -0.451112 -0.445343 -0.441012 -0.430190 -0.415657 -0.396104 -0.393916 -0.388658 -0.379634 -0.371278 -0.369652 -0.365010 -0.337176 -0.327773 -0.315886 -0.297200 -0.292427 -0.290546 -0.271375 -0.258063 -0.249430 -0.229374 -0.225301 -0.152495 -0.120391 -0.093542 -0.059931 -0.039439 -0.028418 0.000747 0.008301 0.041781 0.052613 0.066894 0.072935 0.076644 0.084213 0.095586 0.106271 0.120490 0.132841 0.137098 0.137946 0.156788 0.161220 0.167195 0.172534 0.177671 0.211471 0.212360 0.219657 0.226378 0.232718 0.244043 0.253801 0.257144 0.260028 0.286408 0.296371 0.311879 0.317294 0.321266 0.330645 0.336935 0.343542 0.347698 0.351971 0.358837 0.381062 0.382488 0.386673 0.407875 0.411834 0.415467 0.427389 0.443140 0.450988 0.465291 0.477607 0.486999 0.490631 0.502294 0.521263 0.526330 0.554017 0.560446 0.565585 0.570268 0.594407 0.597650 0.607990 0.613907 0.618745 0.638006 0.655345 0.670287 0.691091 0.697061 0.713874 0.726320 0.747237 0.751703 0.780738 0.788138 0.801178 0.817863 0.854618 0.856885 0.874626 0.878689 0.900171 0.925829 0.938761 0.987144 0.993515 1.007565 1.027239 1.050417 1.053720 1.057380 1.079248 1.100089 1.156635 1.202120 1.230796 1.277349 1.352342 1.365753 1.395156 1.439416 1.487931 1.559057 1.609190 1.616536 1.681841 1.764477 22.207646 22.355641 22.520418 22.543052 22.556898 22.585473 22.617816 22.655361 22.728793 31.349607 31.428852 31.468781 31.488146 41.388851 41.419245 41.458671 41.498125 41.568143 29.116012 29.116050 29.116808 29.116731 29.117023 22.046859 22.046389 22.046756 22.045123 15.956895 15.955460 15.958337 15.949495 15.950586 15.953881 15.954362 15.954565 15.955981 2.470272 2.363867 2.513950 2.844709 2.804544 1.882079 2.178781 1.969301 1.983159 1.713576 1.785791 1.869797 1.581615 1.925007 1.720106 1.912785 1.789544 1.632257 1.913326 1.469236 1.545426 2.271447 1.527016 1.691667 1.650379 1.935772 1.916693 2.190401 1.704028 1.480273 1.624059 1.367484 1.597926 1.965099 1.881890 1.702827 1.496763 2.196346 2.400121 1.843817 2.067284 1.586256 2.347279 2.454687 2.409458 2.596640 1.696763 2.161547 2.563854 2.316297 1.742333 2.054463 3.021083 1.776692 2.704810 1.918104 1.812621 1.387025 1.913785 2.060014 2.352600 2.064103 1.879086 1.542462 1.527250 1.682738 1.680927 1.834205 1.814841 2.233107 1.668331 1.733060 1.582200 2.435119 1.834838 1.662893 1.917959 1.556767 1.955596 1.995862 1.519081 1.702232 1.553267 1.829308 1.862640 2.146733 2.371314 2.030333 2.454544 1.865156 1.775413 1.854760 1.795213 1.930769 2.154900 2.182522 2.059954 2.157201 2.222287 2.857096 2.296578 2.371003 2.287643 2.252280 2.153856 1.802695 2.490104 2.509485 2.256540 2.483919 2.482910 2.666524 2.273956 2.224971 2.119658 2.560004 2.062762 2.214858 2.597500 2.534033 2.461575 2.489663 2.355288 2.304380 2.349881 2.839544 2.612894 2.657095 2.563936 2.735204 2.557977 2.623887 2.752606 2.873974 2.636076 2.762979 2.757337 2.798760 2.787218 2.639228 2.798931 2.715198 2.815587 2.691634 2.937876 2.958908 2.756247 2.927396 2.657447 2.834345 3.698975 4.214194 3.315244 4.133841 4.129427 4.891152 4.763356 4.901663 5.158078 5.361078 57.418847 57.404513 57.401978 57.413815 57.414350 57.382132 57.398427 57.397524 57.382590 80.066638 80.065645 80.063520 80.069954 105.846418 105.853653 105.851335 105.841537 105.838149 9.376576346359D+02 PT4690.700S 2017-10-31T15:55:48.000+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 25 26 O O O O O N N N N C C C C C C C C C H H H H H H H H 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0.17767 0.21147 0.21236 0.21966 0.22638 0.23272 0.24404 0.25380 0.25714 0.26003 0.28641 0.29637 0.31188 0.31729 0.32127 0.33064 0.33693 0.34354 0.34770 0.35197 0.35884 0.38106 0.38249 0.38667 0.40788 0.41183 0.41547 0.42739 0.44314 0.45099 0.46529 0.47761 0.48700 0.49063 0.50229 0.52126 0.52633 0.55402 0.56045 0.56558 0.57027 0.59441 0.59765 0.60799 0.61391 0.61875 0.63801 0.65535 0.67029 0.69109 0.69706 0.71387 0.72632 0.74724 0.75170 0.78074 0.78814 0.80118 0.81786 0.85462 0.85688 0.87463 0.87869 0.90017 0.92583 0.93876 0.98714 0.99352 1.00756 1.02724 1.05042 1.05372 1.05738 1.07925 1.10009 1.15663 1.20212 1.23080 1.27735 1.35234 1.36575 1.39516 1.43942 1.48793 1.55906 1.60919 1.61654 1.68184 1.76448 22.20765 22.35564 22.52042 22.54305 22.55690 22.58547 22.61782 22.65536 22.72879 31.34961 31.42885 31.46878 31.48815 41.38885 41.41924 41.45867 41.49813 41.56814 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.90253 -18.85092 -18.80747 -18.79226 -18.78989 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6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13296 0.85851 1.01308 0.92599 0.90053 1.13551 1.21049 0.17544 0.34005 0.43090 1.13237 0.85937 0.95494 0.88677 1.20780 1.06237 1.17385 0.45494 0.28677 0.39551 1.13256 0.85911 0.98188 0.84676 1.06275 1.22046 1.08601 0.37739 0.41454 0.21572 1.13276 0.85884 0.98945 0.92871 1.35558 0.86602 1.06601 0.45428 0.19171 0.38409 1.13279 0.85879 0.99417 0.93203 1.08608 1.15780 1.03491 0.29824 0.32745 0.36460 1.15907 0.83118 0.81664 0.74360 0.95004 0.99484 1.18035 0.08516 0.17982 0.44151 1.16031 0.82961 0.93730 0.85295 0.83392 1.01844 0.88228 0.12041 0.15213 0.26817 1.16054 0.82932 0.96115 0.87456 0.99695 0.78249 0.88930 0.19784 0.03407 0.26387 1.15964 0.83049 0.89216 0.64042 0.98882 0.95353 0.97470 0.16188 0.07092 0.30970 1.17431 0.81415 0.73380 0.58623 0.81724 0.89535 0.89986 0.02661 0.10340 0.10340 1.17438 0.81398 0.77250 0.28663 0.85084 0.94137 0.78657 -0.09624 -0.14623 0.16277 1.17428 0.81375 0.76815 0.42489 0.92606 0.86114 0.83816 0.06183 0.00663 0.23745 1.17432 0.81379 0.77227 0.38352 0.87455 0.91745 0.82054 0.11327 -0.06085 0.22013 1.17427 0.81416 0.74263 0.54980 0.92557 0.89939 0.82450 0.12644 0.03617 0.27022 1.17426 0.81401 0.75608 0.35162 0.82098 0.88799 0.89933 -0.08441 -0.22049 0.21115 1.17421 0.81430 0.72327 0.72517 0.88734 0.89778 0.93420 0.16884 0.18631 0.20990 1.17442 0.81396 0.75780 0.59642 0.90818 0.97237 0.71615 0.11919 0.13642 0.20368 1.17470 0.81392 0.81157 0.23889 0.73334 0.78301 0.90298 0.16603 0.09648 0.09205 0.51026 0.21822 0.48649 0.16257 0.51331 0.22216 0.50677 0.25646 0.50697 0.24369 0.50708 0.24062 0.50384 0.20432 0.46928 0.13941 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 N N N N C C C C C C C C C H H H H H H H H -0.123453 -0.414698 -0.197189 -0.227445 -0.186852 -0.382223 -0.055519 0.009905 0.017743 -0.154348 0.453419 -0.112342 -0.028992 -0.363149 0.389479 -0.721308 -0.398590 0.187036 0.271516 0.350936 0.264525 0.236768 0.249333 0.252298 0.291836 0.391314 0.00000 4.25188318e+00 5.23386390e-01 -9.62644865e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.8072 1.3303 -2.4468 11.1603 -114.4317 -107.9651 -104.3190 5.9815 -2.9854 4.9060 -5.5264 0.9401 4.5863 5.9815 -2.9854 4.9060 198.7677 20.0358 1.9301 54.5507 -10.9025 -12.9051 -19.3330 1.8361 11.7129 18.6518 -5077.7675 -1523.1461 -346.8045 221.9763 72.1159 106.4684 13.3280 -7.5124 -14.9323 -1077.5686 -861.1510 -277.7531 98.5028 65.0513 21.7127 0 -941.6004775 4.44E-9 4.185E-5 -4.1087569,0.698974,3.4097828,4.4470636,-2.2195791,3.647503 C01 [X(C9H8N4O5)] 4.2518832 0.5233864 -0.9626449 @ -0.000032939 -0.000001723 0.000014713 -0.000031337 -0.000071191 0.000027348 -0.000018726 -0.000043317 0.000042770 0.000007898 -0.000062454 0.000019380 -0.000097524 -0.000091945 0.000029184 -0.000049336 -0.000000929 0.000031852 0.000023154 0.000036576 0.000013370 0.000034896 0.000029401 -0.000067439 0.000075053 0.000181294 -0.000047689 0.000080269 -0.000037251 -0.000032037 0.000017275 -0.000021800 0.000011021 0.000024577 -0.000046264 -0.000060466 -0.000036993 -0.000019559 0.000053353 0.000013774 0.000007058 -0.000000573 0.000019029 -0.000022403 0.000028325 -0.000062144 0.000020533 -0.000010842 -0.000030109 0.000001093 0.000007491 0.000043195 0.000123025 -0.000043553 -0.000011909 0.000008412 -0.000004684 0.000003463 -0.000001209 -0.000023686 -0.000009742 0.000003799 -0.000003487 0.000006273 -0.000001002 0.000002902 0.000008918 0.000011869 -0.000000470 0.000009577 -0.000000732 0.000003030 0.000009813 0.000002907 0.000004621 0.000003595 -0.000004191 0.000005564 244.12009999999987 AuxInfo=1/0/N:16,14,17,10,11,15,12,13,18,6,7,8,9,2,3,4,5,1/E:(16,17)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,15.1,16.1,17.1/rA:26OOO1O1O1NN2N2NCC3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;;s1;s1;s4s5;s6;s6;s7s11;s8s12;s11;s9s13;s10;s14s15;s2s3s10;s10;s6;s14;s16;s16;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000196420 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H8N4O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.12009999999987 0 1 AuxInfo=1/0/N:16,14,17,10,11,15,12,13,18,6,7,8,9,2,3,4,5,1/E:(16,17)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,15.1,16.1,17.1/rA:26OOO1O1O1NN2N2NCC3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;;s1;s1;s4s5;s6;s6;s7s11;s8s12;s11;s9s13;s10;s14s15;s2s3s10;s10;s6;s14;s16;s16;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27384.inp" -scrdir="/scratch/" chk=000196420-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 000196420 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 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 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| 0.000178 0.000047 0.009309 0.003096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.081497e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1276.3880377867 196 464 196 65 65 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 0 244.12009999999987 AuxInfo=1/0/N:16,14,17,10,11,15,12,13,18,6,7,8,9,2,3,4,5,1/E:(16,17)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,15.1,16.1,17.1/rA:26OOO1O1O1NN2N2NCC3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;;s1;s1;s4s5;s6;s6;s7s11;s8s12;s11;s9s13;s10;s14s15;s2s3s10;s10;s6;s14;s16;s16;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.606672 0.000000 6.292033 2.331289 0.000000 5.763133 7.697942 7.598222 0.000000 4.273397 8.635222 7.998286 2.291177 0.000000 4.272922 3.609625 2.929536 6.444974 6.477573 0.000000 1.429923 6.340124 5.065591 5.977484 4.985343 2.899888 0.000000 1.463207 7.719156 6.626078 4.422684 2.810231 4.725593 2.400939 0.000000 4.502860 7.561533 7.156456 1.298550 1.293170 5.753353 4.845501 3.132997 0.000000 5.733570 2.411214 2.492836 7.200734 7.599570 1.462461 4.360517 6.113484 6.718860 0.000000 3.612406 4.145815 3.538668 5.089329 5.142154 1.374215 2.496240 3.685393 4.380466 2.504983 0.000000 2.193374 5.538651 4.571587 4.844925 4.270895 2.424842 1.353349 2.309198 3.838059 3.805411 1.447947 0.000000 2.218527 6.504767 5.647615 3.687397 2.819491 3.779768 2.314487 1.366957 2.531066 5.054512 2.552751 1.455561 0.000000 4.571372 3.910444 3.881477 4.188824 4.840331 2.477495 3.713862 4.209697 3.805027 3.012852 1.412778 2.427184 2.864194 0.000000 3.646543 6.316906 5.846743 2.365725 2.356208 4.295114 3.639471 2.562559 1.458703 5.296446 2.922901 2.479997 1.436292 2.485322 0.000000 6.487231 3.233932 3.258732 8.664688 8.905424 2.467543 5.061251 7.128834 8.109888 1.546503 3.776022 4.859714 6.232564 4.498911 6.665881 0.000000 4.565845 5.139132 5.060728 2.766938 3.629421 3.760242 4.130955 3.763503 2.474877 4.433839 2.469765 2.786915 2.436891 1.422464 1.402086 5.906852 0.000000 6.423957 1.399149 1.244447 7.375180 7.957874 2.480961 5.122392 6.693516 7.014488 1.544058 3.190792 4.479182 5.588957 3.377963 5.667496 2.514442 4.701479 0.000000 6.174863 2.424123 3.302982 6.906712 7.549690 2.109835 4.880433 6.370557 6.570228 1.104898 2.742369 4.127110 5.206894 2.827082 5.217400 2.175367 4.193486 2.154275 0.000000 3.950649 4.352417 3.280743 7.093535 6.823734 1.023333 2.521113 4.706910 6.263675 2.143306 2.058002 2.565899 4.019221 3.367204 4.820114 2.571661 4.527015 3.094676 2.955505 0.000000 5.614834 3.081768 3.636307 4.786552 5.772770 2.769496 4.649827 5.302589 4.642298 2.731311 2.180378 3.435881 3.955818 1.093056 3.450401 4.243518 2.167477 2.903285 2.302557 3.774035 0.000000 6.392574 3.741144 3.098516 9.131724 9.181205 2.743404 4.974201 7.191292 8.479456 2.196918 4.105896 4.999826 6.427980 5.019140 7.022741 1.104933 6.397886 2.777367 3.099550 2.493661 4.895960 0.000000 6.377279 4.146265 4.255919 8.816008 8.941280 2.726014 4.991732 7.078828 8.208609 2.184992 3.968404 4.902446 6.266278 4.776290 6.779785 1.103314 6.120585 3.479817 2.513897 2.703403 4.632776 1.798776 0.000000 7.556639 3.007449 3.589136 9.318913 9.757323 3.421215 6.132925 8.133780 8.879239 2.187315 4.643967 5.839640 7.164636 5.143477 7.461223 1.102034 6.561123 2.740111 2.507653 3.646018 4.674319 1.789039 1.788518 0.000000 5.601165 5.388735 5.634220 2.379766 3.922549 4.654176 5.224283 4.674636 2.638784 5.097760 3.454837 3.881417 3.416304 2.183544 2.134332 6.605131 1.094516 5.215161 4.701209 5.498466 2.486260 7.176089 6.859033 7.133288 0.000000 8.196794 0.995975 2.434834 8.076734 9.083222 4.382942 6.973867 8.272652 8.003940 3.292310 4.843472 6.173883 7.070507 4.542997 6.828122 4.038483 5.656615 1.978047 3.407284 5.069262 3.729182 4.373825 5.023082 3.747005 5.822054 0.000000 C9H8N4O5 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 0 244.12009999999987 AuxInfo=1/0/N:16,14,17,10,11,15,12,13,18,6,7,8,9,2,3,4,5,1/E:(16,17)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,15.1,16.1,17.1/rA:26OOO1O1O1NN2N2NCC3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;;s1;s1;s4s5;s6;s6;s7s11;s8s12;s11;s9s13;s10;s14s15;s2s3s10;s10;s6;s14;s16;s16;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7418565 0.2366143 0.1925603 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= 7750 NPrTT= 40872 LenC2= 6779 LenP2D= 22651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.13D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -941.165559107026 -941.201517240478 -0.035958133451 -940.301396034090 0.900121206388 -941.321584284731 -1.020188250642 -941.364308361295 -0.042724076563 -941.438331585042 -0.074023223747 -941.492660624503 -0.054329039461 -941.527304055474 -0.034643430971 -941.560764833697 -0.033460778223 -941.598039077060 -0.037274243363 -941.600171081432 -0.002132004372 -941.600417902130 -0.000246820699 -941.600463205252 -0.000045303122 -941.600473229074 -0.000010023822 -941.600459115142 0.000014113933 -941.600451916937 0.000007198205 -941.600459711358 -0.000007794421 -941.600459995706 -0.000000284349 -941.600460099088 -0.000000103382 -941.600460151249 -0.000000052160 -941.600460164061 -0.000000012812 -941.600460164965 -0.000000000904 -941.600460165077 -0.000000000112 -941.600460165097 -0.000000000020 -941.600460165 24 9.376577097996e+02 -4.755558104473e+03 1.599911896721e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200984. 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= 19306 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= 1.05D-14 1.23D-09 XBig12= 1.33D+03 3.19D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.05D-14 1.23D-09 XBig12= 9.44D+02 8.66D+00. 78 vectors produced by pass 2 Test12= 1.05D-14 1.23D-09 XBig12= 2.65D+00 1.42D-01. 78 vectors produced by pass 3 Test12= 1.05D-14 1.23D-09 XBig12= 2.52D-03 8.26D-03. 68 vectors produced by pass 4 Test12= 1.05D-14 1.23D-09 XBig12= 8.99D-07 8.98D-05. 23 vectors produced by pass 5 Test12= 1.05D-14 1.23D-09 XBig12= 1.14D-10 1.48D-06. 3 vectors produced by pass 6 Test12= 1.05D-14 1.23D-09 XBig12= 3.69D-14 2.86D-08. 2 vectors produced by pass 7 Test12= 1.05D-14 1.23D-09 XBig12= 1.66D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 408 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.577 -12.882 164.601 13.047 7.898 80.727 590.428 -37.599 438.789 54.876 47.897 148.269 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1522S 2017-10-31T16:02:22.000+01:00 -18.90254 -18.85091 -18.80747 -18.79226 -18.78989 -14.20625 -14.10262 -14.09426 -14.08040 -10.07567 -10.01873 -10.00775 -9.99688 -9.99613 -9.98891 -9.96350 -9.95361 -9.94214 -1.10103 -1.09649 -1.05671 -0.97910 -0.94494 -0.92907 -0.86237 -0.85338 -0.79009 -0.77249 -0.73644 -0.66453 -0.65893 -0.64324 -0.61885 -0.59084 -0.56089 -0.52646 -0.51542 -0.50294 -0.49546 -0.48163 -0.46889 -0.46416 -0.45111 -0.44534 -0.44101 -0.43019 -0.41566 -0.39610 -0.39392 -0.38866 -0.37963 -0.37128 -0.36965 -0.36501 -0.33718 -0.32777 -0.31589 -0.29720 -0.29243 -0.29055 -0.27137 -0.25806 -0.24943 -0.22937 -0.22530 -0.15250 -0.12039 -0.09354 -0.05993 -0.03944 -0.02842 0.00075 0.00830 0.04178 0.05262 0.06689 0.07293 0.07665 0.08421 0.09559 0.10627 0.12049 0.13285 0.13710 0.13794 0.15678 0.16122 0.16719 0.17254 0.17767 0.21147 0.21236 0.21966 0.22639 0.23271 0.24405 0.25379 0.25714 0.26003 0.28641 0.29636 0.31189 0.31730 0.32127 0.33064 0.33693 0.34354 0.34770 0.35197 0.35884 0.38106 0.38249 0.38668 0.40788 0.41184 0.41547 0.42740 0.44314 0.45098 0.46529 0.47761 0.48700 0.49064 0.50230 0.52127 0.52633 0.55402 0.56045 0.56558 0.57027 0.59441 0.59765 0.60799 0.61391 0.61875 0.63799 0.65535 0.67029 0.69109 0.69707 0.71387 0.72632 0.74725 0.75171 0.78074 0.78814 0.80118 0.81788 0.85462 0.85689 0.87464 0.87869 0.90018 0.92583 0.93875 0.98715 0.99352 1.00756 1.02724 1.05042 1.05372 1.05737 1.07923 1.10007 1.15663 1.20213 1.23079 1.27734 1.35234 1.36574 1.39516 1.43941 1.48794 1.55906 1.60920 1.61654 1.68184 1.76447 22.20765 22.35565 22.52042 22.54305 22.55690 22.58547 22.61782 22.65536 22.72879 31.34961 31.42885 31.46878 31.48815 41.38885 41.41925 41.45867 41.49812 41.56814 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 N N N N C C C C C C C C C H H H H H H H H -0.123451 -0.414702 -0.197215 -0.227443 -0.186854 -0.382255 -0.055496 0.009909 0.017752 -0.154305 0.453519 -0.112370 -0.028980 -0.363233 0.389479 -0.721277 -0.398593 0.187071 0.271502 0.350938 0.264512 0.236748 0.249324 0.252283 0.291826 0.391311 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O N N N N C C C C C C C C C -0.123451 -0.023392 -0.197215 -0.227443 -0.186854 -0.031317 -0.055496 0.009909 0.017752 0.117197 0.453519 -0.112370 -0.028980 -0.098720 0.389479 0.017079 -0.106767 0.187071 0.00000 -4.25635537e+00 -5.08888109e-01 -9.50341285e-01 2.36577107e+02 -1.28822793e+01 1.64600871e+02 1.30471816e+01 7.89841151e+00 8.07266792e+01 -9.2552 -8.3452 -2.5370 -0.0009 0.0002 0.0004 11.4497 29.3906 42.1865 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 11.1424 29.3111 42.1843 63.6985 85.5684 106.3054 165.3134 180.8450 199.5573 221.8429 233.3168 260.0125 282.5827 291.1896 348.0987 382.6533 410.8339 457.2157 509.3261 514.2572 555.6158 571.3576 575.3228 608.5139 612.7873 629.0576 641.3994 681.7414 700.2466 709.0133 712.9043 728.1965 774.1167 780.8463 835.6334 844.6971 927.7739 935.1140 978.4245 995.2663 1030.0016 1042.5880 1081.2516 1091.1493 1154.3528 1190.5043 1227.0517 1243.5330 1268.0330 1292.4252 1306.3953 1331.8976 1351.4297 1353.3675 1388.4929 1397.4289 1453.3739 1472.4178 1479.4737 1489.0452 1515.0969 1585.9521 1603.1592 1679.0017 2998.3547 3029.8720 3099.7661 3114.7550 3162.1323 3178.1322 3512.8772 3527.3872 9.6601 6.4782 8.1087 13.8962 6.3136 5.1747 9.1476 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0.7716 0.1851 1.1130 0.4442 2.2886 0.1897 0.7125 0.0837 0.9179 5.0629 1.4027 0.1981 19.3967 18.6029 31.9660 80.5949 5.9942 9.1930 14.3856 94.0518 17.4626 43.0684 12.3596 8.4402 36.7540 6.3796 9.3670 0.9857 2.4166 41.8993 17.9335 10.8042 5.6794 2.3211 12.2332 286.9461 18.7515 23.5617 12.8045 133.2011 7.0916 568.4623 4.4846 5.3327 11.9716 9.4138 70.8177 76.3227 27.2764 12.0000 30.9971 116.6364 13.8047 15.0638 33.0694 13.1934 592.0610 106.1428 180.7422 12.2121 6.2723 14.7951 12.9761 4.5167 7.3724 37.2753 108.0886 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.03 0.00 -0.01 0.54 -0.24 -0.01 -0.41 0.18 -0.03 -0.05 -0.03 -0.01 -0.02 -0.04 -0.03 -0.01 0.04 0.03 0.02 0.02 0.00 0.02 -0.02 -0.02 -0.03 -0.03 -0.02 -0.01 0.05 0.01 -0.01 0.03 0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.04 0.02 0.02 -0.03 -0.01 -0.01 -0.01 0.06 0.06 -0.04 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.07 -0.01 0.00 0.04 0.03 -0.05 0.03 0.03 -0.01 0.02 0.10 -0.02 0.11 0.08 -0.02 0.08 0.03 -0.06 0.00 0.01 0.54 -0.27 -0.02 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