Gaussian 09 GINC-KIMIK2107 CBGUSER 000000740 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 245.03986099999992 0 1 AuxInfo=1/0/N:16,14,12,13,11,15,10,6,5,3,7,8,9,2,4,1/E:(11,12)/CRV:13.1,16.4/rA:30P4OOOOOOOO1NCCCCCCHHHHHHHHHHHHHH/rB:;;s1;;;s1;s1;s1;;s3;s10s11;s5s11;s2s13;s2s4s12;s6s14;s11;s12;s13;s14;s15;s16;s16;s10;s10;s3;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32441.inp" -scrdir="/scratch/" chk=000000740.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000000740 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 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 1 1 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 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 R28 R29 R30 1 1 1 1 2 2 3 3 4 5 5 6 6 7 8 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 4 7 8 9 14 15 11 26 15 13 27 16 28 29 30 12 24 25 12 13 17 15 18 14 19 16 20 21 22 23 1.6145 1.6172 1.6171 1.5006 1.4293 1.4282 1.4288 0.9725 1.4267 1.4251 0.9718 1.4161 0.9725 0.9809 0.9809 1.4658 1.0195 1.0195 1.5326 1.5316 1.0974 1.5334 1.0977 1.5317 1.0975 1.5255 1.0985 1.0968 1.095 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 A49 A50 A51 A52 4 4 4 7 7 8 14 11 1 13 16 1 1 12 12 24 3 3 3 12 12 13 10 10 10 11 11 15 5 5 5 11 11 14 2 2 2 13 13 16 2 2 2 4 4 12 6 6 6 14 14 22 1 1 1 1 1 1 2 3 4 5 6 7 8 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 7 8 9 8 9 9 15 26 15 27 28 29 30 24 25 25 12 13 17 13 17 17 11 15 18 15 18 18 11 14 19 14 19 19 13 16 20 16 20 20 4 12 21 12 21 21 14 22 23 22 23 23 103.8223 102.6001 115.1497 103.2948 115.3153 114.9881 112.7784 108.0842 118.1867 107.7888 107.6148 118.9421 118.9366 109.8012 109.4688 106.018 108.8596 108.803 106.9434 111.0689 111.3226 109.7197 109.6306 110.0684 107.1771 111.0154 109.5864 109.2811 108.0544 110.4474 107.7605 110.6381 109.1687 110.6838 109.8822 107.1948 108.6285 112.2178 110.83 107.9502 109.2977 110.0164 108.5384 108.5662 110.0223 110.3887 108.5751 107.82 108.0287 111.4963 111.9175 108.8597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 7 8 9 4 8 9 4 7 9 15 15 15 14 14 14 26 26 26 1 1 1 27 27 27 28 28 28 24 24 24 25 25 25 3 3 3 13 13 13 17 17 17 3 3 3 12 12 12 17 17 17 10 10 10 11 11 11 18 18 18 5 5 5 11 11 11 19 19 19 2 2 2 13 13 13 20 20 20 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 4 4 4 7 7 7 8 8 8 14 14 14 15 15 15 11 11 11 15 15 15 13 13 13 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 29 29 29 30 30 30 13 16 20 4 12 21 12 13 17 2 12 21 11 14 19 14 22 23 11 15 18 11 15 18 10 15 18 10 15 18 10 15 18 5 14 19 5 14 19 5 14 19 2 4 21 2 4 21 2 4 21 2 16 20 2 16 20 2 16 20 6 22 23 6 22 23 6 22 23 52.985 -54.3321 179.9968 176.101 -77.1025 49.1928 -173.8472 78.4328 -48.071 63.3427 -174.4611 -58.0532 178.2557 -62.6269 58.253 59.9697 -61.2022 -179.6492 -88.4849 151.5029 30.6021 168.2697 -70.5871 50.427 -58.1947 62.7417 -179.7615 61.8301 -60.559 -179.3024 -54.1682 -176.5573 64.6993 68.8088 -169.3677 -48.5604 -171.4161 -49.5926 71.2148 -48.832 72.9916 -166.2011 -69.0394 169.936 47.8958 171.1518 50.1271 -71.913 47.6453 -73.3793 164.5805 176.2077 -64.2286 56.446 54.6401 174.2039 -65.1216 -66.3472 53.2166 173.8911 -175.4549 65.3827 -55.3871 -55.86 -175.0223 64.2078 65.2871 -53.8752 -174.6451 58.8054 -59.8364 177.9589 179.5324 60.8906 -61.3141 -58.0496 -176.6913 61.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 180 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 30 30 30 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= 8256 NPrTT= 41418 LenC2= 7477 LenP2D= 24277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.71D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00179 0.00239 0.00534 0.00590 0.00599 0.00940 0.00996 0.01349 0.01487 0.02346 0.02696 0.02832 0.03051 0.03527 0.04183 0.04284 0.04875 0.04997 0.05219 0.05354 0.05599 0.05928 0.05989 0.06086 0.06525 0.06706 0.07607 0.08740 0.09597 0.10781 0.11399 0.11691 0.12395 0.12580 0.13524 0.14187 0.14305 0.15565 0.15972 0.16058 0.16067 0.16283 0.16449 0.17143 0.17231 0.17499 0.18994 0.19624 0.20444 0.21386 0.22630 0.25095 0.26939 0.27391 0.28075 0.28783 0.29577 0.32210 0.33868 0.33924 0.33954 0.34034 0.34154 0.34294 0.34752 0.34833 0.38326 0.39653 0.40893 0.41385 0.42315 0.44408 0.44574 0.44783 0.46060 0.48115 0.49820 0.51288 0.51838 0.52981 0.53131 0.54030 0.68866 RFO step: Lambda=-2.55414869D-07. 1 2 3 0.00121492 0.00000264 0.00000000 0.00000252 0.00000013 0.00000013 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 R28 R29 R30 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.26616 3.29853 3.24305 2.98058 2.78895 2.75558 2.77406 1.87370 2.75079 2.77417 1.87219 2.75382 1.88833 1.87479 1.87084 2.76411 1.93903 1.93700 2.98963 2.92109 2.09159 2.90094 2.09303 2.92438 2.10961 2.90480 2.10148 2.10263 2.10398 2.08566 1.93885 1.73149 1.96797 1.69919 1.98290 2.11462 1.96232 1.90507 2.07371 1.91282 1.89064 1.98019 2.01117 1.99637 1.96008 1.95022 1.88700 1.97212 1.81384 1.99997 1.89699 1.88354 1.96520 1.95386 1.89733 1.88978 1.88539 1.86868 1.86614 1.94567 1.94333 1.91094 1.91180 1.88584 1.87443 1.79610 1.92056 2.03808 1.91299 1.91630 1.82931 1.90686 1.91153 1.93034 1.91808 1.96291 1.92551 1.94468 1.84932 1.90210 1.93512 1.90694 1.04594 -0.72778 -2.98839 1.75842 -2.72940 -0.48243 2.75555 0.78581 -1.36736 1.18090 -2.94179 -0.90036 3.02465 -1.18951 0.96764 1.47541 -0.75709 -2.79416 -1.10463 3.12548 0.94791 2.94244 -1.25274 0.85472 -0.85292 1.26231 -2.94860 1.21795 -0.91611 -2.97683 -1.02860 3.12052 1.05981 1.05114 -3.06225 -1.04418 -3.01558 -0.84578 1.17229 -0.90728 1.26252 -3.00260 -1.13492 3.03802 0.97299 2.97620 0.86596 -1.19907 0.86049 -1.24975 2.96841 3.13060 -1.14769 1.00415 0.95406 2.95895 -1.17240 -1.07487 0.93002 3.08186 -3.03463 1.24397 -0.94852 -0.97335 -2.97793 1.11277 1.10777 -0.89681 -3.08930 0.96815 -1.17223 3.01136 3.01606 0.87567 -1.22392 -1.07630 3.06650 0.96690 -0.00015 -0.00003 -0.00008 0.00008 0.00006 0.00003 0.00005 0.00001 0.00000 0.00006 0.00000 0.00003 -0.00003 0.00004 -0.00004 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00007 -0.00007 -0.00002 0.00002 -0.00006 0.00007 -0.00003 -0.00001 0.00004 0.00000 -0.00005 -0.00008 0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00001 -0.00005 0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00021 -0.00050 -0.00012 0.00050 0.00022 -0.00003 0.00006 0.00002 -0.00010 0.00001 0.00001 0.00009 0.00001 -0.00002 -0.00005 -0.00014 0.00000 0.00002 0.00020 -0.00010 0.00001 0.00001 0.00001 0.00006 -0.00004 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00028 -0.00040 0.00057 0.00063 -0.00035 -0.00021 0.00006 -0.00006 0.00037 -0.00002 -0.00016 -0.00008 0.00067 0.00010 -0.00002 0.00001 -0.00007 0.00003 -0.00003 0.00012 -0.00005 -0.00002 -0.00013 0.00019 0.00018 -0.00016 -0.00003 -0.00006 0.00000 -0.00008 -0.00004 -0.00009 0.00015 0.00007 0.00002 -0.00018 -0.00005 0.00010 -0.00003 0.00012 0.00016 -0.00009 0.00005 -0.00008 -0.00005 0.00003 -0.00007 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0.00021 -0.00015 -0.00001 -0.00008 -0.00001 -0.00019 -0.00029 0.00005 0.00029 0.00015 0.00040 -0.00001 -0.00005 -0.00007 -0.00005 0.00008 0.00010 0.00002 0.00006 0.00017 -0.00013 -0.00008 -0.00006 -0.00001 -0.00010 -0.00001 0.00010 -0.00001 0.00004 0.00005 0.00005 -0.00007 -0.00001 -0.00004 0.00002 -0.00010 0.00004 -0.00003 0.00014 -0.00002 -0.00004 -0.00002 -0.00010 -0.00011 0.00004 0.00013 0.00007 -0.00010 -0.00016 -0.00028 0.00094 0.00089 0.00112 -0.00036 -0.00048 -0.00049 -0.00018 -0.00013 -0.00012 -0.00031 -0.00018 -0.00023 -0.00229 -0.00218 -0.00223 0.00041 0.00035 0.00032 -0.00049 -0.00044 -0.00047 -0.00011 -0.00014 -0.00019 0.00377 0.00388 0.00381 0.00282 0.00293 0.00285 -0.00007 -0.00007 -0.00025 -0.00018 -0.00018 -0.00036 -0.00002 -0.00002 -0.00020 -0.00019 -0.00012 -0.00022 -0.00009 -0.00002 -0.00012 -0.00024 -0.00017 -0.00026 0.00037 0.00035 0.00040 0.00039 0.00037 0.00043 0.00058 0.00056 0.00061 0.00017 0.00008 0.00009 0.00015 0.00006 0.00007 0.00022 0.00013 0.00014 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-0.00043 -0.00046 0.00536 0.00563 0.00540 0.00432 0.00459 0.00436 -0.00046 -0.00041 -0.00075 -0.00050 -0.00046 -0.00080 -0.00032 -0.00028 -0.00062 -0.00023 0.00000 -0.00021 -0.00016 0.00007 -0.00014 -0.00031 -0.00008 -0.00029 0.00041 0.00048 0.00043 0.00058 0.00065 0.00060 0.00091 0.00098 0.00093 0.00045 0.00051 0.00030 0.00032 0.00038 0.00017 0.00055 0.00061 0.00041 -0.00018 0.00005 -0.00019 -0.00013 0.00009 -0.00015 -0.00003 0.00020 -0.00004 3.26576 3.29801 3.24284 2.98104 2.78928 2.75556 2.77420 1.87376 2.75077 2.77427 1.87221 2.75391 1.88831 1.87484 1.87075 2.76392 1.93894 1.93699 2.98979 2.92100 2.09157 2.90090 2.09310 2.92438 2.10957 2.90478 2.10142 2.10261 2.10395 2.08566 1.93868 1.73100 1.96841 1.69988 1.98243 2.11462 1.96223 1.90500 2.07400 1.91279 1.89029 1.97982 2.01189 1.99675 1.96021 1.95063 1.88693 1.97210 1.81374 2.00004 1.89703 1.88362 1.96509 1.95412 1.89768 1.88949 1.88528 1.86856 1.86613 1.94549 1.94328 1.91094 1.91195 1.88594 1.87450 1.79597 1.92044 2.03818 1.91292 1.91644 1.82937 1.90680 1.91155 1.93040 1.91802 1.96290 1.92541 1.94457 1.84922 1.90207 1.93538 1.90702 1.04640 -0.72783 -2.98836 1.75933 -2.72876 -0.48158 2.75770 0.78807 -1.36505 1.18068 -2.94193 -0.90047 3.02426 -1.18982 0.96729 1.47219 -0.76032 -2.79742 -1.10433 3.12578 0.94823 2.94280 -1.25249 0.85494 -0.85317 1.26188 -2.94906 1.22331 -0.91048 -2.97143 -1.02428 3.12512 1.06417 1.05068 -3.06266 -1.04493 -3.01608 -0.84624 1.17149 -0.90760 1.26224 -3.00322 -1.13515 3.03802 0.97278 2.97604 0.86603 -1.19921 0.86018 -1.24983 2.96812 3.13102 -1.14721 1.00458 0.95464 2.95960 -1.17180 -1.07396 0.93100 3.08279 -3.03419 1.24447 -0.94822 -0.97303 -2.97755 1.11294 1.10833 -0.89620 -3.08889 0.96798 -1.17219 3.01116 3.01593 0.87577 -1.22407 -1.07632 3.06670 0.96686 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000026 0.009055 0.001215 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.617889e-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 R26 R27 R28 R29 R30 1 1 1 1 2 2 3 3 4 5 5 6 6 7 8 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 4 7 8 9 14 15 11 26 15 13 27 16 28 29 30 12 24 25 12 13 17 15 18 14 19 16 20 21 22 23 1.7284 1.7455 1.7161 1.5773 1.4758 1.4582 1.468 0.9915 1.4557 1.468 0.9907 1.4573 0.9993 0.9921 0.99 1.4627 1.0261 1.025 1.582 1.5458 1.1068 1.5351 1.1076 1.5475 1.1164 1.5372 1.1121 1.1127 1.1134 1.1037 -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|-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 A44 A45 A46 A47 A48 A49 A50 A51 A52 4 4 4 7 7 8 14 11 1 13 16 1 1 12 12 24 3 3 3 12 12 13 10 10 10 11 11 15 5 5 5 11 11 14 2 2 2 13 13 16 2 2 2 4 4 12 6 6 6 14 14 22 1 1 1 1 1 1 2 3 4 5 6 7 8 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 7 8 9 8 9 9 15 26 15 27 28 29 30 24 25 25 12 13 17 13 17 17 11 15 18 15 18 18 11 14 19 14 19 19 13 16 20 16 20 20 4 12 21 12 21 21 14 22 23 22 23 23 111.0877 99.2069 112.7564 97.3565 113.6118 121.1586 112.4326 109.1527 118.8149 109.5963 108.3255 113.4563 115.2317 114.3836 112.3044 111.7393 108.1173 112.9941 103.9254 114.5898 108.6896 107.9188 112.5976 111.948 108.7091 108.2767 108.0247 107.0674 106.9221 111.4787 111.3447 109.4888 109.5382 108.0504 107.3966 102.9091 110.0402 116.7736 109.6061 109.7958 104.8117 109.2548 109.5226 110.6004 109.8979 112.4666 110.3234 111.4222 105.9584 108.9824 110.8744 109.2595 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 7 8 9 4 8 9 4 7 9 15 15 15 14 14 14 26 26 26 1 1 1 27 27 27 28 28 28 24 24 24 25 25 25 3 3 3 13 13 13 17 17 17 3 3 3 12 12 12 17 17 17 10 10 10 11 11 11 18 18 18 5 5 5 11 11 11 19 19 19 2 2 2 13 13 13 20 20 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 4 4 4 7 7 7 8 8 8 14 14 14 15 15 15 11 11 11 15 15 15 13 13 13 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 15 15 15 29 29 29 30 30 30 13 16 20 4 12 21 12 13 17 2 12 21 11 14 19 14 22 23 11 15 18 11 15 18 10 15 18 10 15 18 10 15 18 5 14 19 5 14 19 5 14 19 2 4 21 2 4 21 2 4 21 2 16 20 2 16 20 2 16 20 6 22 23 6 22 23 6 22 59.9279 -41.6985 -171.2224 100.7498 -156.3829 -27.6414 157.8811 45.0234 -78.3442 67.6607 -168.5521 -51.5871 173.2994 -68.1539 55.442 84.5346 -43.378 -160.0936 -63.2904 179.077 54.3113 168.5893 -71.7765 48.9716 -48.8685 72.3249 -168.9424 69.7832 -52.4895 -170.5596 -58.9346 178.7928 60.7226 60.226 -175.4539 -59.827 -172.7798 -48.4597 67.1671 -51.9831 72.337 -172.0362 -65.0264 174.0657 55.7483 170.5235 49.6156 -68.7018 49.3026 -71.6053 170.0773 179.3704 -65.7578 57.5335 54.6634 169.5352 -67.1734 -61.5858 53.286 176.5774 -173.8716 71.2741 -54.346 -55.7687 -170.623 63.757 63.4706 -51.3837 -177.0037 55.4712 -67.1639 172.538 172.8075 50.1724 -70.1256 -61.6673 175.6976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.03986099999992 AuxInfo=1/0/N:16,14,12,13,11,15,10,6,5,3,7,8,9,2,4,1/E:(11,12)/CRV:13.1,16.4/rA:30P4OOOOOOOO1NCCCCCCHHHHHHHHHHHHHH/rB:;;s1;;;s1;s1;s1;;s3;s10s11;s5s11;s2s13;s2s4s12;s6s14;s11;s12;s13;s14;s15;s16;s16;s10;s10;s3;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.289821 0.000000 6.259124 4.112082 0.000000 1.614502 2.328494 4.797993 0.000000 6.669004 3.673791 2.877073 5.523367 0.000000 5.120223 2.742903 6.106268 4.798444 4.271383 0.000000 1.617172 2.962980 6.702638 2.543506 6.410329 3.913443 0.000000 1.617131 3.941070 6.277585 2.522067 6.718504 5.699857 2.536363 0.000000 1.500614 4.563968 7.382797 2.630156 8.038802 6.325294 2.634852 2.630052 0.000000 4.103198 3.709475 2.927423 2.882485 4.826725 6.316847 5.100022 3.893026 5.046148 0.000000 5.100744 2.870557 1.428850 3.763484 2.393664 4.906417 5.396230 5.089182 6.357091 2.450944 0.000000 3.865593 2.426975 2.409650 2.404116 3.752681 5.036500 4.479221 4.044182 4.978945 1.465816 1.532649 0.000000 5.434443 2.424500 2.407915 4.186194 1.425123 3.761842 5.298843 5.673019 6.738179 3.805915 1.531580 2.526354 0.000000 4.535426 1.429307 3.756759 3.621412 2.429468 2.389327 4.048228 4.857786 5.904043 4.197845 2.519054 2.889417 1.531721 0.000000 2.611132 1.428193 3.762404 1.426678 4.158786 4.031407 2.970508 2.955221 3.924906 2.458133 2.527032 1.533385 2.893565 2.379774 0.000000 5.438268 2.378923 4.931784 4.698046 2.999985 1.416111 4.578024 5.971256 6.705464 5.668702 3.885331 4.292346 2.537811 1.525515 3.687620 0.000000 5.309700 3.392935 2.039584 4.196258 2.551322 5.178642 5.583642 4.965862 6.648944 2.639980 1.097425 2.185530 2.164334 2.870005 2.897622 4.281283 0.000000 4.203556 2.728644 2.574548 2.597587 4.166449 5.347614 4.857598 4.711628 5.095247 2.074596 2.163778 1.097703 2.858088 3.353403 2.160514 4.536216 3.075163 0.000000 5.804140 2.737386 2.560892 4.429917 2.046906 4.058020 5.698031 6.288646 6.969337 4.212127 2.157370 2.857879 1.097546 2.176779 3.358472 2.751385 3.053619 2.756301 0.000000 4.556962 2.062189 4.150841 3.909414 2.671526 2.601773 4.010797 4.540904 6.022251 4.322154 2.808930 3.264119 2.179323 1.098477 2.609696 2.136994 2.726632 3.993012 3.089287 0.000000 2.672242 2.058855 4.158411 2.076056 4.292200 4.144911 2.928703 2.429852 4.122423 2.690159 2.818378 2.173982 3.273856 2.608881 1.096835 3.963181 2.758802 3.072166 4.002213 2.354655 0.000000 5.729709 2.650215 5.050129 4.853677 3.422874 2.038017 4.948786 6.495738 6.851121 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3.935641 2.708869 2.731482 4.311624 3.968969 6.074963 4.398435 2.794059 3.318049 2.187778 1.112054 2.642476 2.181134 2.653209 4.008722 3.095507 0.000000 2.941819 2.109202 4.207099 2.111740 4.372842 4.095504 3.688184 2.452609 4.332020 2.772243 2.854757 2.213605 3.341952 2.658032 1.112664 3.957860 2.739865 3.094309 4.051094 2.373844 0.000000 5.273492 2.640234 5.168595 4.829409 3.510708 2.132695 4.280250 5.611495 6.631131 5.995296 4.184239 4.543102 2.809871 2.171597 4.052183 1.113377 4.785621 4.456578 2.529335 3.095181 4.570208 0.000000 5.956064 3.344088 5.473160 5.622656 3.027357 2.055752 5.032807 5.761162 7.464601 6.464621 4.397438 5.126426 2.984533 2.188602 4.564757 1.103683 4.605989 5.395193 3.274960 2.501049 4.670729 1.807862 0.000000 4.685691 4.060216 3.436907 3.294186 5.122227 6.479918 5.882085 4.476335 5.578326 1.026091 2.878277 2.105139 4.260409 4.483407 2.707820 5.989849 2.660117 2.988802 4.866255 4.321473 2.563991 6.396972 6.615204 0.000000 5.561496 4.514111 2.625368 3.903325 5.126276 7.122897 6.629246 5.767713 6.341648 1.025019 2.766400 2.080436 4.241574 4.928778 3.392592 6.380423 3.012596 2.428507 4.533225 5.089266 3.730878 6.526026 7.023028 1.697833 0.000000 6.739309 4.277813 0.991518 5.149437 3.100788 6.324532 7.050827 7.056223 7.857987 3.521971 2.023145 2.844669 2.590516 4.018251 4.152782 5.089231 2.857568 2.682469 2.403666 4.578717 4.748727 4.927372 5.473497 4.187684 3.178081 0.000000 7.133557 4.104890 3.774435 6.186557 0.990722 4.364606 6.705635 6.979837 8.623300 5.808862 3.290535 4.629001 2.027861 2.776076 4.862951 2.979003 3.514763 4.890249 2.355294 3.117728 5.052152 3.166611 2.572333 6.038525 6.014973 3.735664 0.000000 3.474278 2.224627 6.205789 3.798095 4.916328 0.999264 2.209678 3.600432 4.859145 5.880184 4.857881 4.651998 3.996770 2.548192 3.422733 2.009433 5.174956 4.835793 4.184963 2.891625 3.625165 2.474089 2.882155 6.041461 6.708419 6.262435 4.900508 0.000000 2.325868 3.545808 7.529126 3.406837 7.154765 3.728735 0.992095 3.483400 2.876012 6.316863 6.304166 5.398046 5.902402 4.720274 4.117380 4.573991 6.776609 5.287986 5.849989 5.143275 4.559003 4.590347 5.576574 6.601344 7.192080 7.515271 7.281706 2.778989 0.000000 2.318143 3.972367 7.414589 3.517752 6.978906 4.286014 2.680437 0.990009 3.295904 5.700158 6.009157 5.254875 6.027795 4.714094 3.769447 5.168744 5.882041 5.826797 6.592898 4.330767 3.252026 5.867902 5.873674 5.399906 6.723365 7.848620 7.380459 3.613180 3.532398 0.000000 0.6685331 0.3257678 0.2370599 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 41418 LenC2= 7465 LenP2D= 24192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.78D-03 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= 193 193 193 193 193 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1233.04515857789 -1232.93207066461 0.113087913278 -1233.39931059834 -0.467239933733 -1233.39037641080 0.008934187542 -1233.57041039915 -0.180033988354 -1233.61596356670 -0.045553167552 -1233.61784818493 -0.001884618222 -1233.61807953877 -0.000231353839 -1233.61809011030 -0.000010571538 -1233.61809180543 -0.000001695126 -1233.61824879697 -0.000156991536 -1233.61824907375 -0.000000276779 -1233.61824900507 0.000000068678 -1233.61824916622 -0.000000161152 -1233.61824917536 -0.000000009142 -1233.61824917584 -0.000000000477 -1233.61824917586 -0.000000000021 -1233.61824917587 -0.000000000006 -1233.61824918 18 1.230439675693e+03 -5.829281846413e+03 1.904857947053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329661. IVT= 136602 IEndB= 136602 NGot= 2818572288 MDV= 2632065216 LenX= 2632065216 LenY= 2632026359 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. -4.85042965e-01 -7.60930207e-01 9.06019176e-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 27 28 29 30 15 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009468228 0.002318903 -0.009410251 0.017577998 -0.013339770 -0.027001866 -0.012435671 0.026398750 0.014398870 -0.036184382 0.008797134 -0.017871640 -0.014820733 0.006946075 0.021054456 0.003758360 -0.030350625 0.016514731 -0.018973917 -0.058162083 0.007208513 -0.006892241 0.023946998 0.056512474 0.070611982 0.013642973 -0.042104887 0.005207115 0.005224036 0.000349224 -0.003702632 -0.025712880 -0.011363742 0.010978013 0.008641663 0.009248967 0.008307787 0.003194075 0.006386579 -0.020450980 -0.000164688 0.001096528 -0.017023979 0.016275889 -0.001256527 0.002668349 0.007589445 -0.005630179 -0.000996750 0.001009910 0.003977300 0.000577336 -0.004654647 -0.006708237 0.007315835 -0.000633174 -0.013969933 -0.003454340 0.001102375 0.010526047 0.000956340 0.001197011 0.012931739 -0.007113808 0.007873747 -0.011836570 -0.003583113 -0.001477637 0.005660592 0.007224097 -0.000934903 0.011267925 -0.003853507 0.009158924 -0.007077954 -0.002839217 0.000072095 -0.017395630 -0.012418811 -0.012218216 -0.002520036 0.016863828 0.004871853 -0.004596775 0.001538325 -0.004943676 -0.001461444 0.001690488 0.004330444 0.003071726 0.070611982 0.016744990 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1233.66664479994 -1233.66669333859 -0.000048538646 -1233.66668804322 0.000005295362 -1233.66669429041 -0.000006247191 -1233.66669437829 -0.000000087875 -1233.66669441649 -0.000000038196 -1233.66669441829 -0.000000001802 -1233.66669441852 -0.000000000236 -1233.66669441855 -0.000000000027 -1233.66669441856 -0.000000000006 -1233.66669442 10 1.228749441126e+03 -5.780695842747e+03 1.881872804325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329661. IVT= 136602 IEndB= 136602 NGot= 2818572288 MDV= 2632065216 LenX= 2632065216 LenY= 2632026359 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. (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 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 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H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74227 1.22729 0.95415 1.02744 1.04939 0.21621 1.83166 1.82770 1.82857 0.16423 0.16617 0.16602 0.58686 0.52901 0.53791 0.19425 0.27312 0.28556 1.13239 0.85932 0.94313 0.92052 1.08963 1.07365 1.25466 0.30321 0.28979 0.41917 1.13237 0.85943 0.94886 0.91419 1.21627 1.16664 1.05026 0.43722 0.43138 0.25435 1.13247 0.85924 0.94575 0.96003 0.98432 1.17333 1.23819 0.25910 0.44623 0.47181 1.13237 0.85942 0.94731 0.92527 1.05996 1.12374 1.24822 0.32644 0.33441 0.46270 1.13233 0.85950 0.94451 0.90767 0.96318 1.19057 1.28826 0.20920 0.45805 0.50107 1.13239 0.85950 0.93791 0.95456 1.24674 1.04232 1.13948 0.53457 0.41170 0.42942 1.13234 0.85954 0.93551 0.95511 1.26431 1.16008 1.01955 0.54560 0.44625 0.36662 1.13277 0.85897 0.97497 0.99647 0.96537 1.18738 1.14980 0.35018 0.47865 0.47341 1.15928 0.83115 0.83208 0.77934 1.18400 0.91032 0.99236 0.48244 0.17806 0.19098 1.17447 0.81397 0.73877 0.55893 0.82083 0.80476 0.91024 0.04752 0.09399 0.18880 1.17437 0.81403 0.73215 0.54870 0.85230 0.80978 0.93040 0.05939 0.02547 0.19472 1.17445 0.81402 0.74028 0.56241 0.75228 0.90157 0.89394 0.04491 0.14563 0.15147 1.17447 0.81396 0.74823 0.53552 0.73216 0.90066 0.91469 0.05217 0.02014 0.16183 1.17457 0.81391 0.76120 0.55406 0.73629 0.79336 0.94556 -0.01055 0.05241 0.16798 1.17438 0.81418 0.74031 0.62966 0.81195 0.84498 0.93797 0.11151 0.10654 0.18657 0.51293 0.24621 0.51196 0.24316 0.51174 0.28591 0.51063 0.24267 0.50989 0.25467 0.51196 0.29928 0.51473 0.27768 0.50157 0.23980 0.49669 0.21115 0.48804 0.17784 0.48841 0.16833 0.46774 0.13539 0.46600 0.13087 0.46477 0.12433 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 P O O O O O O O O N C C C C C C H H H H H H H H H H H H H H 1.392178 -0.285482 -0.410971 -0.470466 -0.419838 -0.454348 -0.688583 -0.684917 -0.567975 -0.540000 -0.152282 -0.141318 -0.180970 -0.053822 0.011206 -0.358056 0.240862 0.244872 0.202345 0.246701 0.235443 0.188766 0.207590 0.258630 0.292157 0.334123 0.343259 0.396873 0.403131 0.410892 0.00000 -1.14771475e+00 -9.56294318e-01 -2.69543815e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9172 -2.4307 -0.6851 3.8584 -115.4365 -110.0054 -93.0314 -5.9278 12.3036 4.4159 -9.2788 -3.8476 13.1264 -5.9278 12.3036 4.4159 -126.5980 45.8149 -21.1900 -14.8095 -98.0968 -14.5364 -14.3055 0.2860 -16.0563 11.1232 -3917.4513 -1921.5426 -284.7090 176.7455 147.3065 129.1554 139.1168 -2.8940 41.1406 -805.8102 -543.8349 -300.4963 -6.4395 -6.3391 -19.7074 0 -1233.6666944 3.537E-9 4.524E-5 -6.8985248,-2.8606121,9.7591369,-4.4072061,9.1474573,3.2831405 C01 [X(C6H14N1O8P1)] -1.1477148 -0.9562943 -0.2695438 @ -0.000178078 0.000043472 0.000066555 0.000081090 -0.000036847 -0.000048160 -0.000055833 0.000025370 0.000012373 0.000129309 -0.000062966 0.000110723 -0.000028793 -0.000046390 0.000059755 0.000060745 -0.000022609 0.000001324 0.000002136 -0.000005286 0.000064237 -0.000020805 -0.000042465 -0.000089149 0.000058068 0.000005476 -0.000072558 -0.000088479 0.000000922 0.000047555 0.000041206 -0.000047981 0.000011122 -0.000000791 0.000058769 0.000021979 0.000074814 0.000039032 -0.000050755 -0.000092676 -0.000023195 0.000044450 -0.000028495 0.000028246 0.000013068 -0.000044581 0.000067767 -0.000030085 -0.000004201 0.000004270 -0.000003344 0.000015620 -0.000018439 -0.000005134 -0.000003907 -0.000007552 0.000003725 0.000006866 -0.000002423 -0.000020445 -0.000005982 -0.000006329 -0.000004810 0.000021080 -0.000000430 -0.000004288 0.000011545 -0.000017528 -0.000009171 0.000044521 -0.000018996 -0.000030250 0.000005820 -0.000019414 0.000023654 0.000018009 0.000007680 -0.000014651 -0.000011076 0.000011692 -0.000031868 -0.000033790 0.000005456 -0.000015211 0.000036699 0.000036787 -0.000050198 -0.000010041 0.000043910 -0.000000444 245.03986099999992 AuxInfo=1/0/N:16,14,12,13,11,15,10,6,5,3,7,8,9,2,4,1/E:(11,12)/CRV:13.1,16.4/rA:30P4OOOOOOOO1NCCCCCCHHHHHHHHHHHHHH/rB:;;s1;;;s1;s1;s1;;s3;s10s11;s5s11;s2s13;s2s4s12;s6s14;s11;s12;s13;s14;s15;s16;s16;s10;s10;s3;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000000740 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C6H14NO8P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.03986099999992 0 1 AuxInfo=1/0/N:16,14,12,13,11,15,10,6,5,3,7,8,9,2,4,1/E:(11,12)/CRV:13.1,16.4/rA:30P4OOOOOOOO1NCCCCCCHHHHHHHHHHHHHH/rB:;;s1;;;s1;s1;s1;;s3;s10s11;s5s11;s2s13;s2s4s12;s6s14;s11;s12;s13;s14;s15;s16;s16;s10;s10;s3;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25312.inp" -scrdir="/scratch/" chk=000000740-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 000000740 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 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 1 1 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 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| 0.000250 0.000079 0.071392 0.023474 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.530170e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1436.4069114168 196 452 196 68 68 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.03986099999992 AuxInfo=1/0/N:16,14,12,13,11,15,10,6,5,3,7,8,9,2,4,1/E:(11,12)/CRV:13.1,16.4/rA:30P4OOOOOOOO1NCCCCCCHHHHHHHHHHHHHH/rB:;;s1;;;s1;s1;s1;;s3;s10s11;s5s11;s2s13;s2s4s12;s6s14;s11;s12;s13;s14;s15;s16;s16;s10;s10;s3;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.073278 0.000000 6.499610 4.162636 0.000000 1.728376 2.308794 4.913142 0.000000 6.701420 3.749342 2.946315 5.626710 0.000000 4.418935 2.709137 6.276447 4.609884 4.529922 0.000000 1.745507 2.899894 6.956703 2.864440 6.510610 3.195415 0.000000 1.716150 3.395788 6.610740 2.623285 6.489125 4.336976 2.599823 0.000000 1.577257 4.525744 7.660912 2.753908 8.177810 5.840901 2.782083 2.869489 0.000000 4.594202 3.746751 2.943127 2.984623 4.938917 6.352752 5.704666 4.742885 5.444734 0.000000 5.264263 2.840836 1.467969 3.822049 2.421886 4.962238 5.648809 5.252901 6.559080 2.533921 0.000000 4.088034 2.441159 2.470254 2.459266 3.866770 5.068435 4.802145 4.370578 5.200452 1.462704 1.582044 0.000000 5.413268 2.436930 2.513398 4.258403 1.468025 3.877156 5.301758 5.444385 6.834093 3.915939 1.545773 2.632015 0.000000 4.384053 1.475849 3.849917 3.658359 2.492699 2.458139 4.031352 4.279383 5.907137 4.300657 2.525932 2.979714 1.547514 0.000000 2.744354 1.458191 3.804754 1.455657 4.239857 3.986586 3.398348 2.929958 4.080563 2.484872 2.526398 1.535112 2.951142 2.438626 0.000000 4.967922 2.356822 5.118105 4.629452 3.203148 1.457257 4.052793 4.976031 6.445414 5.760640 3.942925 4.377787 2.626927 1.537154 3.696507 0.000000 5.526974 3.346162 2.040102 4.223535 2.550582 5.212997 6.007115 5.169958 6.866968 2.724461 1.106820 2.202300 2.160380 2.835516 2.853772 4.306558 0.000000 4.287840 2.666368 2.692405 2.623127 4.259437 5.303304 4.876516 4.951923 5.237799 2.098943 2.194081 1.107583 2.920719 3.389988 2.140409 4.562271 3.097028 0.000000 5.656000 2.688008 2.746905 4.462405 2.143445 4.114833 5.417315 5.996415 6.970214 4.310409 2.188583 2.952980 1.116357 2.170633 3.389989 2.806856 3.082986 2.807316 0.000000 4.507908 2.130639 4.184957 3.935641 2.708869 2.731481 4.311624 3.968969 6.074963 4.398435 2.794060 3.318050 2.187779 1.112053 2.642477 2.181133 2.653209 4.008722 3.095507 0.000000 2.941819 2.109202 4.207099 2.111740 4.372842 4.095503 3.688183 2.452609 4.332020 2.772244 2.854757 2.213606 3.341953 2.658032 1.112665 3.957859 2.739866 3.094310 4.051094 2.373844 0.000000 5.273492 2.640235 5.168595 4.829409 3.510707 2.132695 4.280250 5.611495 6.631131 5.995296 4.184239 4.543102 2.809871 2.171597 4.052183 1.113377 4.785621 4.456578 2.529335 3.095181 4.570208 0.000000 5.956064 3.344088 5.473159 5.622656 3.027357 2.055751 5.032807 5.761162 7.464601 6.464621 4.397438 5.126426 2.984534 2.188602 4.564758 1.103683 4.605989 5.395194 3.274960 2.501049 4.670729 1.807862 0.000000 4.685691 4.060216 3.436907 3.294185 5.122227 6.479918 5.882084 4.476335 5.578325 1.026091 2.878276 2.105139 4.260408 4.483407 2.707819 5.989848 2.660117 2.988802 4.866254 4.321473 2.563991 6.396972 6.615204 0.000000 5.561495 4.514110 2.625368 3.903324 5.126276 7.122897 6.629246 5.767713 6.341647 1.025018 2.766399 2.080436 4.241574 4.928778 3.392591 6.380423 3.012596 2.428508 4.533225 5.089266 3.730879 6.526026 7.023028 1.697832 0.000000 6.739309 4.277813 0.991519 5.149436 3.100788 6.324532 7.050826 7.056223 7.857987 3.521970 2.023145 2.844668 2.590516 4.018251 4.152781 5.089231 2.857568 2.682468 2.403666 4.578717 4.748727 4.927372 5.473497 4.187684 3.178081 0.000000 7.133557 4.104890 3.774435 6.186557 0.990723 4.364605 6.705635 6.979836 8.623300 5.808862 3.290535 4.629001 2.027861 2.776076 4.862951 2.979002 3.514763 4.890249 2.355295 3.117727 5.052152 3.166610 2.572333 6.038525 6.014973 3.735665 0.000000 3.474278 2.224628 6.205788 3.798095 4.916328 0.999264 2.209678 3.600432 4.859145 5.880184 4.857881 4.651998 3.996770 2.548192 3.422734 2.009433 5.174957 4.835794 4.184963 2.891624 3.625165 2.474089 2.882155 6.041461 6.708419 6.262435 4.900507 0.000000 2.325868 3.545808 7.529126 3.406838 7.154765 3.728735 0.992095 3.483401 2.876013 6.316863 6.304167 5.398047 5.902402 4.720274 4.117381 4.573991 6.776610 5.287986 5.849989 5.143275 4.559003 4.590347 5.576574 6.601344 7.192080 7.515271 7.281706 2.778989 0.000000 2.318143 3.972368 7.414589 3.517753 6.978905 4.286014 2.680437 0.990009 3.295905 5.700159 6.009157 5.254875 6.027796 4.714094 3.769447 5.168743 5.882041 5.826797 6.592898 4.330767 3.252025 5.867902 5.873673 5.399906 6.723365 7.848620 7.380458 3.613180 3.532398 0.000000 C6H14NO8P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.03986099999992 AuxInfo=1/0/N:16,14,12,13,11,15,10,6,5,3,7,8,9,2,4,1/E:(11,12)/CRV:13.1,16.4/rA:30P4OOOOOOOO1NCCCCCCHHHHHHHHHHHHHH/rB:;;s1;;;s1;s1;s1;;s3;s10s11;s5s11;s2s13;s2s4s12;s6s14;s11;s12;s13;s14;s15;s16;s16;s10;s10;s3;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6685330 0.3257678 0.2370599 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= 8256 NPrTT= 41418 LenC2= 7465 LenP2D= 24192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.78D-03 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1233.09107608860 -1233.23550787890 -0.144431790302 -1233.18023815802 0.055269720875 -1232.28400844631 0.896229711717 -1232.28373994258 0.000268503725 -1232.06954971775 0.214190224830 -1232.94993841291 -0.880388695154 -1231.55131445694 1.398623955964 -1233.58427508472 -2.032960627781 -1233.63818172867 -0.053906643945 -1233.66435447022 -0.026172741552 -1233.66592544760 -0.001570977379 -1233.66653399143 -0.000608543828 -1233.66658536569 -0.000051374263 -1233.66659083995 -0.000005474263 -1233.66659180519 -0.000000965238 -1233.66659202582 -0.000000220625 -1233.66659204853 -0.000000022717 -1233.66659204972 -0.000000001182 -1233.66659204992 -0.000000000205 -1233.66659204994 -0.000000000017 -1233.66659204994 0.000000000001 -1233.66659205 22 1.228749940806e+03 -5.780696564965e+03 1.881873120692e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202015. 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.36D-15 1.08D-09 XBig12= 1.76D+02 3.13D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.36D-15 1.08D-09 XBig12= 5.97D+01 2.27D+00. 90 vectors produced by pass 2 Test12= 9.36D-15 1.08D-09 XBig12= 1.47D-01 7.62D-02. 90 vectors produced by pass 3 Test12= 9.36D-15 1.08D-09 XBig12= 1.10D-04 1.46D-03. 66 vectors produced by pass 4 Test12= 9.36D-15 1.08D-09 XBig12= 1.75D-08 1.07D-05. 7 vectors produced by pass 5 Test12= 9.36D-15 1.08D-09 XBig12= 1.06D-12 6.89D-08. 3 vectors produced by pass 6 Test12= 9.36D-15 1.08D-09 XBig12= 3.56D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.93D-15 Solved reduced A of dimension 436 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.253 3.546 128.326 1.744 0.020 96.059 234.813 12.531 209.989 13.356 6.475 177.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1851.100S 2017-04-13T03:05:26.000+02:00 -76.54927 -18.82425 -18.82318 -18.82158 -18.79953 -18.78620 -18.77738 -18.77292 -18.75568 -13.98320 -10.03193 -9.98220 -9.97647 -9.97167 -9.96012 -9.95615 -6.51732 -4.73383 -4.73373 -4.73301 -1.02422 -0.99349 -0.96234 -0.96024 -0.95016 -0.94174 -0.92236 -0.90702 -0.82146 -0.73154 -0.70774 -0.65266 -0.61748 -0.59000 -0.57607 -0.55561 -0.52668 -0.51226 -0.49567 -0.48820 -0.46934 -0.45858 -0.44334 -0.43009 -0.42436 -0.41195 -0.39830 -0.39130 -0.38892 -0.37694 -0.36652 -0.35423 -0.34704 -0.33310 -0.32858 -0.31592 -0.31238 -0.30698 -0.29910 -0.29359 -0.27554 -0.27040 -0.26489 -0.25821 -0.24315 -0.23542 -0.22131 -0.18739 -0.08979 -0.01978 -0.00622 -0.00115 0.02710 0.03700 0.04182 0.05353 0.06238 0.06525 0.07486 0.08185 0.08822 0.09921 0.11822 0.12091 0.12580 0.13117 0.14204 0.15051 0.15710 0.16891 0.17290 0.18199 0.18994 0.20068 0.21316 0.21829 0.24074 0.26954 0.29558 0.30648 0.31764 0.32617 0.33143 0.33854 0.34089 0.36257 0.37913 0.38351 0.38537 0.39272 0.40900 0.41819 0.43041 0.43236 0.45488 0.47050 0.49212 0.50289 0.51264 0.52403 0.54231 0.58709 0.59798 0.61436 0.62424 0.63578 0.64239 0.67249 0.68724 0.69918 0.72095 0.72407 0.73762 0.75712 0.75851 0.76478 0.78411 0.81162 0.81599 0.82912 0.84064 0.84126 0.85340 0.86532 0.88346 0.90130 0.92137 0.93439 0.94773 0.96418 0.96490 0.97269 1.02128 1.02853 1.04199 1.05166 1.07329 1.09855 1.11537 1.12401 1.15445 1.17104 1.21400 1.23453 1.26979 1.33278 1.37751 1.43576 1.48490 1.52722 1.55319 1.65870 1.67389 1.70261 1.76332 1.81690 4.55847 4.59355 4.67895 6.14587 22.38552 22.49482 22.54854 22.58843 22.62490 22.64144 31.48665 41.35346 41.41323 41.45514 41.47684 41.50486 41.50935 41.53568 41.54975 166.49031 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 P O O O O O O O O N C C C C C C H H H H H H H H H H H H H H 1.392427 -0.285709 -0.411003 -0.470574 -0.419795 -0.454354 -0.688675 -0.685011 -0.568012 -0.540024 -0.152241 -0.141103 -0.181345 -0.053312 0.011500 -0.358065 0.240857 0.244801 0.202437 0.246583 0.235329 0.188741 0.207578 0.258615 0.292142 0.334121 0.343261 0.396822 0.403133 0.410877 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 P O O O O O O O O N C C C C C C 1.392427 -0.285709 -0.076882 -0.470574 -0.076533 -0.057532 -0.285542 -0.274133 -0.568012 0.010732 0.088616 0.103698 0.021093 0.193271 0.246829 0.038253 0.00000 9.35394848e-01 1.15043342e+00 -3.25547653e-01 1.49253368e+02 3.54633991e+00 1.28325876e+02 1.74395555e+00 2.04482419e-02 9.60591568e+01 -9.6204 0.0010 0.0013 0.0016 4.6506 7.4530 35.0624 45.8752 52.9632 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.6343 45.8039 52.9022 58.7659 84.5955 110.6015 130.0205 150.9544 162.5515 181.3266 188.0639 196.9915 228.7672 250.7585 253.5226 261.5917 264.2613 278.3818 303.0328 325.9077 339.5272 376.4551 379.4205 388.2774 406.0088 434.2930 469.0167 539.0846 558.1251 578.0696 611.1977 624.3947 637.2450 651.7535 726.1611 728.7798 860.2708 916.6694 947.8815 962.8348 980.2346 1000.0337 1012.3762 1013.3559 1024.2814 1031.8474 1045.2620 1053.1582 1079.9450 1104.0118 1105.2527 1143.1730 1171.2651 1185.7130 1196.7838 1212.8426 1220.7716 1279.3677 1283.4843 1313.2036 1319.3665 1325.6276 1333.8932 1349.1723 1369.3050 1383.0972 1383.8093 1387.9017 1463.6441 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