Gaussian 09 GINC-KIMIK2025 CBGUSER 000090566 EM64L-G09RevD.01 30-Jun-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 156.10109999999997 0 1 AuxInfo=1/0/N:11,8,9,6,7,10,12,5,4,3,2,1/E:(2,3)(4,5)/CRV:7.3,12.1/rA:28O1NNNNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s3s6;s3s7;s2;s3;s1s4s10;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13234.inp" -scrdir="/scratch/" chk=000090566.chk nprocshared=4 mem=7GB #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 000090566 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 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 1 1 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 6 7 10 8 9 11 5 12 26 27 28 8 13 14 9 15 16 17 18 19 20 12 21 22 23 24 25 1.2299 1.4681 1.4681 1.4614 1.4681 1.4681 1.4615 1.3801 1.3843 1.015 1.0192 1.0191 1.5326 1.0942 1.0991 1.5325 1.0986 1.0967 1.0969 1.0985 1.0985 1.0967 1.5145 1.0964 1.0969 1.0957 1.0961 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 8 8 9 5 5 12 4 4 27 2 2 2 8 8 13 2 2 2 9 9 15 3 3 3 6 6 17 3 3 3 7 7 19 2 2 2 12 12 21 3 3 3 23 23 24 1 1 4 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 7 10 10 9 11 11 12 26 26 27 28 28 8 13 14 13 14 14 9 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 4 10 10 110.4115 110.8035 110.8084 110.4461 110.8053 110.8079 119.0134 118.1388 122.8429 106.8675 106.8555 106.0153 110.8333 112.8306 110.5527 106.3898 109.294 106.7495 110.8637 110.9129 109.7284 109.6236 108.3196 107.2904 110.858 109.6232 110.9436 108.3275 109.657 107.3298 110.8785 110.8849 109.7429 109.6098 108.3142 107.3087 108.4237 110.7332 111.5763 107.0788 110.5808 108.3569 110.5308 112.2513 110.5354 108.3336 106.6606 108.332 125.2776 122.6491 112.063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 12 12 26 26 5 5 26 26 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 21 21 22 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 5 5 5 5 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 8 13 14 8 13 14 9 15 16 9 15 16 12 21 22 12 21 22 6 17 18 6 17 18 7 19 20 7 19 20 23 24 25 23 24 25 27 28 27 28 1 10 1 10 3 17 18 3 17 18 3 17 18 3 19 20 3 19 20 3 19 20 1 4 1 4 1 4 -56.8095 -176.0037 64.5384 -179.9615 60.8443 -58.6136 56.7669 -65.265 176.3725 179.916 57.8841 -60.4783 -60.0038 -177.2028 62.013 177.0738 59.8748 -60.9094 -56.7041 -176.2487 65.3876 -179.8808 60.5747 -57.7891 56.6557 -65.3495 176.2734 179.8309 57.8256 -60.5514 -177.4519 61.4752 -59.5989 59.5806 -61.4923 177.4335 -123.7215 123.1309 55.4982 -57.6494 0.0013 178.8559 -179.1797 -0.3251 57.0294 177.3477 -65.8103 -179.9694 -59.6511 57.1909 -65.0568 55.2615 172.1035 -56.9345 65.8127 -177.4041 65.8475 -171.4054 -54.6222 -177.3806 -54.6335 62.1497 -29.9922 151.1184 89.526 -89.3634 -152.6155 28.4951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 168 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 5089 LenP2D= 17416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.87D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00539 0.00653 0.00778 0.00869 0.00907 0.01160 0.01359 0.01709 0.02070 0.02416 0.02856 0.03874 0.04055 0.04463 0.04622 0.04891 0.05188 0.05460 0.05702 0.06179 0.06196 0.06475 0.07095 0.07534 0.07752 0.08890 0.08998 0.09016 0.09069 0.09244 0.09741 0.10025 0.12613 0.13389 0.14295 0.14599 0.15716 0.15934 0.16006 0.16025 0.16143 0.16571 0.17435 0.19549 0.20347 0.21723 0.23010 0.24894 0.26179 0.27896 0.29136 0.31256 0.32804 0.33670 0.33749 0.33841 0.33855 0.33890 0.34020 0.34029 0.34045 0.34092 0.34133 0.34164 0.34230 0.34291 0.35014 0.35364 0.36168 0.36952 0.37375 0.43803 0.44494 0.45797 0.46299 0.48684 0.89943 RFO step: Lambda=-2.31418773D-08. 1 2 0.00098477 0.00000047 0.00000030 0.00000006 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 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 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 2.38731 2.79983 2.80150 2.78104 2.80167 2.80073 2.78833 2.68550 2.63488 1.93010 1.94723 1.94746 2.90447 2.08881 2.11788 2.90518 2.11718 2.09087 2.09057 2.11578 2.11623 2.09059 2.91070 2.09122 2.12655 2.08823 2.11626 2.08805 1.94214 1.97408 1.95893 1.92447 1.96135 1.96069 2.14546 2.01742 2.11948 1.92400 1.92135 1.91806 1.92395 1.89962 1.94444 1.90419 1.89978 1.89122 1.92383 1.94866 1.89680 1.89507 1.91075 1.88817 1.92697 1.89728 1.94752 1.90931 1.89513 1.88696 1.92459 1.94710 1.89852 1.89684 1.90882 1.88736 1.96410 1.89001 1.96117 1.86656 1.90896 1.86798 1.91428 1.97795 1.91416 1.88504 1.88503 1.88488 2.12316 2.17344 1.98636 -0.98968 -3.07750 1.12138 3.06952 0.98171 -1.10260 0.99230 -1.11554 3.08634 -3.05871 1.11664 -0.96467 -1.10859 3.11508 1.05556 2.95946 0.89994 -1.15958 -1.01947 -3.11394 1.08982 3.06166 0.96719 -1.11224 1.02078 -1.08877 3.11396 -3.05998 1.11366 -0.96679 -3.08238 1.09279 -1.01493 1.01847 -1.08954 3.08592 -1.12657 0.99226 2.05826 -2.10609 -0.00740 3.11224 3.08849 -0.07506 0.99861 3.08582 -1.14165 3.08365 -1.11231 0.94340 -1.13895 0.94827 3.00398 -1.00263 1.13671 -3.08959 1.13701 -3.00683 -0.94994 -3.08823 -0.94889 1.10800 -0.99852 2.16576 1.07477 -2.04414 3.09189 -0.02702 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00017 0.00012 0.00005 0.00002 0.00000 0.00001 -0.00007 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00004 -0.00003 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00006 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00016 -0.00001 -0.00028 -0.00010 0.00004 0.00004 0.00001 -0.00002 0.00002 0.00002 -0.00007 -0.00024 0.00000 0.00005 -0.00008 0.00003 -0.00009 0.00010 0.00006 -0.00009 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00005 -0.00001 0.00002 0.00000 -0.00004 -0.00001 -0.00002 0.00005 0.00002 -0.00002 -0.00003 0.00014 0.00004 -0.00008 -0.00001 0.00001 -0.00011 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00005 0.00004 0.00001 -0.00004 -0.00010 -0.00020 0.00049 0.00043 0.00033 -0.00001 -0.00002 0.00004 -0.00039 -0.00040 -0.00034 0.00046 0.00037 0.00052 0.00093 0.00084 0.00099 -0.00017 -0.00022 -0.00020 -0.00018 -0.00022 -0.00020 0.00010 0.00010 0.00011 0.00011 0.00010 0.00012 0.00007 0.00005 0.00006 0.00014 0.00011 0.00013 -0.00028 -0.00061 -0.00031 -0.00064 -0.00003 -0.00016 0.00000 -0.00012 0.00021 0.00027 0.00024 0.00029 0.00035 0.00031 0.00037 0.00043 0.00039 -0.00010 -0.00012 -0.00015 -0.00016 -0.00018 -0.00021 -0.00014 -0.00016 -0.00019 0.00067 0.00081 0.00079 0.00093 0.00066 0.00080 -0.00002 -0.00004 0.00000 -0.00010 -0.00001 -0.00001 -0.00003 0.00007 -0.00003 -0.00001 0.00004 0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00006 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00008 -0.00004 0.00005 0.00003 -0.00006 -0.00003 0.00005 0.00006 -0.00001 0.00001 -0.00005 -0.00006 0.00003 0.00000 0.00006 0.00002 0.00004 0.00003 -0.00006 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00005 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00006 -0.00003 0.00007 -0.00002 -0.00002 -0.00005 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00004 0.00001 0.00000 0.00007 0.00006 -0.00011 -0.00004 -0.00005 -0.00003 -0.00005 -0.00004 0.00003 0.00002 0.00003 0.00005 0.00007 0.00012 -0.00002 0.00000 0.00005 -0.00010 -0.00005 -0.00003 -0.00016 -0.00010 -0.00009 0.00000 0.00004 0.00003 0.00007 0.00011 0.00009 0.00011 0.00012 0.00010 0.00009 0.00009 0.00008 -0.00209 -0.00205 -0.00127 -0.00123 0.00027 0.00032 -0.00060 -0.00055 0.00010 0.00006 0.00006 -0.00001 -0.00005 -0.00005 0.00005 0.00002 0.00001 0.00005 0.00002 0.00002 0.00009 0.00007 0.00007 0.00009 0.00007 0.00007 0.00046 0.00041 0.00044 0.00038 0.00035 0.00029 -0.00002 0.00013 0.00012 -0.00006 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00005 0.00004 -0.00001 -0.00006 -0.00003 -0.00003 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00006 -0.00001 -0.00001 0.00000 -0.00016 -0.00002 -0.00020 -0.00013 0.00010 0.00007 -0.00005 -0.00005 0.00007 0.00008 -0.00008 -0.00024 -0.00005 -0.00002 -0.00005 0.00003 -0.00003 0.00012 0.00009 -0.00006 -0.00006 -0.00001 0.00003 0.00000 -0.00002 0.00004 0.00000 -0.00001 0.00005 -0.00005 -0.00002 -0.00003 0.00007 0.00000 0.00000 -0.00002 0.00020 0.00001 -0.00001 -0.00004 -0.00001 -0.00016 0.00001 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 -0.00010 0.00008 0.00002 -0.00004 -0.00004 -0.00014 0.00038 0.00038 0.00028 -0.00005 -0.00006 0.00001 -0.00036 -0.00038 -0.00031 0.00051 0.00044 0.00064 0.00091 0.00084 0.00104 -0.00027 -0.00027 -0.00023 -0.00033 -0.00033 -0.00029 0.00011 0.00013 0.00014 0.00018 0.00021 0.00021 0.00018 0.00016 0.00016 0.00023 0.00021 0.00020 -0.00236 -0.00266 -0.00157 -0.00187 0.00024 0.00017 -0.00060 -0.00067 0.00031 0.00033 0.00029 0.00028 0.00030 0.00026 0.00042 0.00044 0.00041 -0.00005 -0.00009 -0.00012 -0.00006 -0.00011 -0.00014 -0.00005 -0.00009 -0.00012 0.00113 0.00121 0.00123 0.00131 0.00101 0.00109 2.38729 2.79996 2.80162 2.78098 2.80168 2.80072 2.78831 2.68550 2.63486 1.93008 1.94728 1.94749 2.90447 2.08875 2.11785 2.90515 2.11718 2.09086 2.09053 2.11577 2.11621 2.09057 2.91070 2.09124 2.12660 2.08822 2.11625 2.08804 1.94198 1.97406 1.95873 1.92434 1.96144 1.96076 2.14541 2.01737 2.11954 1.92409 1.92127 1.91782 1.92390 1.89961 1.94439 1.90421 1.89975 1.89134 1.92393 1.94861 1.89674 1.89506 1.91078 1.88818 1.92695 1.89732 1.94751 1.90930 1.89517 1.88692 1.92457 1.94707 1.89859 1.89684 1.90881 1.88734 1.96430 1.89002 1.96116 1.86652 1.90895 1.86781 1.91428 1.97800 1.91415 1.88503 1.88502 1.88487 2.12306 2.17351 1.98638 -0.98972 -3.07753 1.12124 3.06990 0.98209 -1.10232 0.99225 -1.11560 3.08635 -3.05907 1.11626 -0.96498 -1.10808 3.11552 1.05620 2.96037 0.90078 -1.15854 -1.01974 -3.11421 1.08959 3.06132 0.96686 -1.11253 1.02088 -1.08863 3.11410 -3.05980 1.11387 -0.96658 -3.08220 1.09296 -1.01477 1.01870 -1.08933 3.08613 -1.12893 0.98960 2.05669 -2.10796 -0.00715 3.11241 3.08789 -0.07573 0.99891 3.08615 -1.14136 3.08393 -1.11201 0.94366 -1.13853 0.94871 3.00439 -1.00268 1.13661 -3.08971 1.13695 -3.00694 -0.95008 -3.08828 -0.94898 1.10788 -0.99738 2.16697 1.07600 -2.04283 3.09291 -0.02593 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.003917 0.000985 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.178591e-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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 6 7 10 8 9 11 5 12 26 27 28 8 13 14 9 15 16 17 18 19 20 12 21 22 23 24 25 1.2633 1.4816 1.4825 1.4717 1.4826 1.4821 1.4755 1.4211 1.3943 1.0214 1.0304 1.0306 1.537 1.1054 1.1207 1.5374 1.1204 1.1064 1.1063 1.1196 1.1199 1.1063 1.5403 1.1066 1.1253 1.105 1.1199 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 8 8 9 5 5 12 4 4 27 2 2 2 8 8 13 2 2 2 9 9 15 3 3 3 6 6 17 3 3 3 7 7 19 2 2 2 12 12 21 3 3 3 23 23 24 1 1 4 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 7 10 10 9 11 11 12 26 26 27 28 28 8 13 14 13 14 14 9 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 4 10 10 111.2762 113.1063 112.2387 110.2642 112.3769 112.3395 122.9256 115.5898 121.437 110.2373 110.0852 109.8969 110.2342 108.8404 111.4081 109.1018 108.8494 108.3589 110.2276 111.6502 108.6789 108.5793 109.4781 108.1843 110.4073 108.7064 111.5845 109.3957 108.5828 108.1151 110.2709 111.5605 108.777 108.6807 109.3671 108.1378 112.5349 108.2895 112.3669 106.946 109.3756 107.0272 109.6801 113.3283 109.6735 108.005 108.0045 107.9959 121.648 124.5287 113.8103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 12 12 26 26 5 5 26 26 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 21 21 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 5 5 5 5 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 8 13 14 8 13 14 9 15 16 9 15 16 12 21 22 12 21 22 6 17 18 6 17 18 7 19 20 7 19 20 23 24 25 23 24 25 27 28 27 28 1 10 1 10 3 17 18 3 17 18 3 17 18 3 19 20 3 19 20 3 19 20 1 4 1 4 1 -56.7047 -176.3276 64.2504 175.8707 56.2478 -63.1743 56.8546 -63.9156 176.8342 -175.2511 63.9787 -55.2715 -63.5175 178.481 60.4791 169.5645 51.563 -66.4389 -58.4113 -178.4157 62.442 175.42 55.4156 -63.7267 58.4863 -62.3819 178.417 -175.324 63.8079 -55.3932 -176.6076 62.6124 -58.1512 58.3539 -62.4261 176.8103 -64.5476 56.8526 117.9298 -120.67 -0.4238 178.3185 176.9573 -4.3004 57.216 176.8047 -65.4118 176.6804 -63.7309 54.0526 -65.2568 54.3319 172.1154 -57.4467 65.1285 -177.0205 65.146 -172.2788 -54.4278 -176.9425 -54.3673 63.4837 -57.2108 124.0889 61.5799 -117.1204 177.1523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.10109999999997 AuxInfo=1/0/N:11,8,9,6,7,10,12,5,4,3,2,1/E:(2,3)(4,5)/CRV:7.3,12.1/rA:28O1NNNNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s3s6;s3s7;s2;s3;s1s4s10;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.734343 0.000000 5.186935 2.891239 0.000000 2.322786 3.593723 6.195043 0.000000 2.771396 4.746063 7.250452 1.380127 0.000000 2.998741 1.468112 2.471120 3.839482 4.806571 0.000000 4.165940 1.468068 2.471378 4.772955 6.035964 2.411209 0.000000 4.114145 2.470766 1.468096 5.329914 6.209405 1.532606 2.857211 0.000000 5.029585 2.471115 1.468120 6.037496 7.203682 2.857325 1.532526 2.411745 0.000000 2.411665 1.461391 4.245612 2.405186 3.700257 2.411434 2.411469 3.774098 3.774334 0.000000 6.352616 4.245114 1.461509 7.570025 8.555507 3.774453 3.774617 2.411544 2.411601 5.653195 0.000000 1.229885 2.414200 5.113847 1.384272 2.382052 2.834629 3.734391 4.234657 4.883412 1.514504 6.440561 0.000000 2.400889 2.144602 3.384270 3.443706 4.151416 1.094228 3.385422 2.119582 3.841892 2.712433 4.526922 2.503830 0.000000 3.690261 2.120483 2.758082 3.894631 4.920290 1.099132 2.707885 2.161057 3.285343 2.663118 4.100628 3.218499 1.760294 0.000000 4.739040 2.124541 2.769496 4.863313 6.187173 2.718874 1.098644 3.297845 2.164846 2.662735 4.110689 4.074514 3.739748 2.552633 0.000000 4.477902 2.108339 3.403130 5.054502 6.333184 3.364250 1.096748 3.837199 2.146649 2.664508 4.552453 4.034956 4.226213 3.716728 1.768085 0.000000 4.690989 3.402943 2.107195 5.780397 6.531239 2.146968 3.836771 1.096949 3.363921 4.552544 2.663824 4.834142 2.421071 2.439298 4.088156 4.866971 0.000000 3.967163 2.768875 2.124832 5.608152 6.373351 2.165234 3.298523 1.098496 2.720906 4.109526 2.662440 4.380927 2.425558 3.066579 4.000762 4.089806 1.768575 0.000000 4.964684 2.768645 2.124130 6.325591 7.403867 3.298111 2.164563 2.719750 1.098500 4.109392 2.661900 5.048583 4.100389 3.990145 3.068049 2.439629 3.727313 2.568051 0.000000 6.045723 3.402874 2.108555 6.884142 8.114017 3.837038 2.146566 3.364685 1.096731 4.552239 2.665416 5.800598 4.869828 4.074584 2.439748 2.468192 4.194256 3.728743 1.768163 0.000000 2.898771 2.114754 4.874597 2.875291 4.123348 3.371562 2.672841 4.581232 4.094675 1.096391 6.231181 2.114503 3.708433 3.684938 3.016007 2.454749 5.465593 4.791328 4.296376 4.745834 0.000000 3.253837 2.125520 4.450779 2.498287 3.863517 2.702587 2.693870 4.119066 4.113211 1.096903 5.909815 2.159834 3.104348 2.485388 2.475361 3.056603 4.758529 4.692024 4.686253 4.749421 1.778419 0.000000 7.201773 4.870025 2.111809 8.287511 9.358822 4.578816 4.090183 3.369507 2.667279 6.227365 1.095680 7.184616 5.440709 4.778247 4.293914 4.740600 3.655601 3.683864 3.008956 2.449824 6.706231 6.400057 0.000000 6.318871 4.461361 2.133196 7.824060 8.738958 4.126711 4.126622 2.708003 2.708200 5.920341 1.096057 6.591437 4.745075 4.690508 4.698861 4.764338 3.069906 2.491307 2.490857 3.071011 6.415404 6.357833 1.776895 0.000000 6.765147 4.870011 2.111862 7.926054 8.824394 4.089994 4.579115 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-0.00306 0.00571 0.00803 -0.00600 -0.02205 0.01380 -0.00764 -0.07676 0.05167 0.00225 0.00553 -0.00975 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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0.26126 1.15939 0.83083 0.83672 0.74457 0.89190 0.91463 1.21544 0.04312 0.02837 0.36455 1.15938 0.83089 0.83569 0.72393 0.90218 0.91124 1.20953 0.04127 0.04492 0.39305 1.15913 0.83119 0.82850 0.68172 0.97371 1.06543 1.07507 0.17046 0.31287 0.32111 1.15950 0.83082 0.86552 0.79536 0.87988 1.00608 1.14059 0.12833 0.25184 0.38636 1.17425 0.81415 0.73043 0.63052 0.91909 0.84501 0.90124 0.11029 0.09225 0.15431 1.17428 0.81414 0.73310 0.61399 0.84395 0.87541 0.93662 0.04397 0.14055 0.20236 1.17429 0.81415 0.73311 0.62031 0.83746 0.87456 0.94054 0.05169 0.13827 0.22437 1.17429 0.81414 0.73275 0.61950 0.90461 0.83683 0.91129 0.12414 0.08431 0.19065 1.17423 0.81410 0.73395 0.63138 0.83188 0.91986 0.93237 0.07548 0.17298 0.20247 1.17425 0.81428 0.73702 0.67012 0.83330 0.93326 0.93421 0.11389 0.21157 0.20914 1.17450 0.81399 0.79097 0.21951 0.85991 0.82812 0.81444 0.07461 0.11383 0.06888 0.51707 0.23535 0.51907 0.30000 0.51890 0.29467 0.51955 0.27060 0.51961 0.27226 0.51709 0.27685 0.51773 0.28480 0.51971 0.27190 0.51505 0.23519 0.51958 0.29959 0.51720 0.25909 0.51786 0.28918 0.51707 0.25718 0.50172 0.20744 0.51118 0.21265 0.51137 0.21042 -1.8341 -2.6137 -4.2773 5.3376 -53.8845 -70.0885 -77.3358 7.8303 17.9042 -3.2372 13.2184 -2.9855 -10.2329 7.8303 17.9042 -3.2372 -109.3127 -2.2489 -0.6029 1.5411 -19.8515 -44.0180 -16.2542 -2.1726 -2.4040 9.0352 -2449.8676 -474.1888 -215.3997 48.3773 202.3572 -4.5214 -14.6383 5.6699 -0.5908 -591.8079 -544.9102 -113.3851 -40.3426 1.1102 1.3696 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 0 156.10109999999997 AuxInfo=1/0/N:11,8,9,6,7,10,12,5,4,3,2,1/E:(2,3)(4,5)/CRV:7.3,12.1/rA:28O1NNNNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s3s6;s3s7;s2;s3;s1s4s10;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.058267 0.000000 5.665752 2.890972 0.000000 2.321324 3.540130 6.083577 0.000000 2.832063 4.799125 7.249285 1.421106 0.000000 3.605374 1.481608 2.479814 3.679558 4.787532 0.000000 4.400162 1.482492 2.477665 4.801663 6.143164 2.446831 0.000000 4.693234 2.476420 1.482578 5.149713 6.154548 1.536982 2.882553 0.000000 5.323508 2.477346 1.482083 5.998481 7.253042 2.884457 1.537353 2.432422 0.000000 2.484813 1.471662 4.286502 2.459798 3.813826 2.464207 2.452547 3.810227 3.803038 0.000000 6.894565 4.290000 1.475520 7.468382 8.564774 3.809555 3.807771 2.457805 2.456855 5.723919 0.000000 1.263312 2.505134 5.252931 1.394316 2.473402 3.023179 3.824545 4.384602 4.967541 1.540276 6.614525 0.000000 3.052136 2.115349 3.428561 3.137122 4.013808 1.105353 3.396319 2.167036 3.866651 2.681539 4.615652 2.621256 0.000000 4.331907 2.159488 2.767533 3.796552 4.955737 1.120734 2.764582 2.175179 3.330795 2.781784 4.102578 3.484729 1.805054 0.000000 5.059825 2.162999 2.759905 4.962672 6.359524 2.765489 1.120365 3.325319 2.171691 2.776981 4.094349 4.248052 3.778211 2.611467 0.000000 4.499612 2.114862 3.431128 5.115719 6.446749 3.395979 1.106440 3.868753 2.173026 2.656647 4.620006 4.035092 4.213961 3.774311 1.803645 0.000000 5.383661 3.429157 2.115170 5.595004 6.475424 2.171519 3.874716 1.106280 3.386658 4.624865 2.663134 5.044947 2.519968 2.461697 4.125834 4.911147 0.000000 4.451421 2.760600 2.161684 5.385753 6.267146 2.170863 3.312635 1.119623 2.734044 4.098569 2.778631 4.453003 2.450116 3.093546 4.028722 4.102134 1.802123 0.000000 5.142122 2.760532 2.161134 6.240409 7.399113 3.312208 2.172645 2.733171 1.119859 4.090685 2.777929 5.054777 4.095943 4.031682 3.092255 2.460539 3.743697 2.556625 0.000000 6.317393 3.430011 2.115653 6.905487 8.211654 3.877464 2.171485 3.387359 1.106292 4.614111 2.662940 5.906513 4.910259 4.133084 2.457744 2.524390 4.213069 3.744885 1.802584 0.000000 2.793880 2.100610 4.839485 3.140562 4.406153 3.403773 2.618938 4.576250 4.030179 1.106624 6.229698 2.142590 3.694226 3.766841 3.030687 2.338633 5.499807 4.749665 4.196636 4.701249 0.000000 3.366362 2.166227 4.568417 2.485942 3.904054 2.774792 2.807248 4.209784 4.232238 1.125320 6.043734 2.188349 3.079707 2.621127 2.664899 3.122097 4.878774 4.741536 4.761807 4.911981 1.794513 0.000000 7.676575 4.888829 2.120493 8.192356 9.369703 4.595638 4.090415 3.410005 2.697778 6.271620 1.105043 7.328249 5.509387 4.757496 4.229668 4.781491 3.662853 3.791866 3.131766 2.427055 6.663377 6.511237 0.000000 6.892414 4.586435 2.177151 7.791288 8.811552 4.230381 4.228552 2.794139 2.791691 6.057858 1.119879 6.816296 4.894694 4.763018 4.755323 4.900016 3.088922 2.648998 2.646398 3.086018 6.490425 6.555832 1.800078 0.000000 7.367022 4.887936 2.120336 7.756085 8.772673 4.091251 4.593437 2.697041 3.409117 6.274550 1.104946 7.048958 4.776014 4.238126 4.749361 5.512572 2.425504 3.129366 3.790113 3.663717 6.917319 6.500808 1.787970 1.799895 0.000000 3.239626 3.708154 6.070502 1.021363 2.077637 3.742584 4.789857 5.266061 6.051687 2.606277 7.489585 2.114903 3.383456 3.555556 4.715484 5.173633 5.642524 5.700294 6.467657 6.872626 3.341131 2.171113 8.140801 7.951361 7.729220 0.000000 2.888296 5.273420 7.899173 2.023461 1.030431 5.493180 6.578768 6.850935 7.743119 4.171559 9.225805 2.785725 4.764711 5.751085 6.866067 6.722733 7.272181 6.867846 7.800053 8.684737 4.529938 4.366962 10.008744 9.407395 9.518134 2.745946 0.000000 2.789577 4.878617 7.118982 2.021746 1.030550 4.673066 6.313495 5.885285 7.248964 4.160757 8.336457 2.735561 3.736700 4.965586 6.629677 6.704281 6.115415 5.888016 7.313289 8.271119 4.848595 4.404946 9.222479 8.503887 8.478178 2.757957 1.687192 0.000000 2.3432773 0.3985833 0.3742277 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 5085 LenP2D= 17326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.90D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -569.478786594134 -569.524711345815 -0.045924751681 -569.607208856119 -0.082497510304 -569.199794612544 0.407414243576 -569.723248838760 -0.523454226216 -569.748037114953 -0.024788276194 -569.750763045777 -0.002725930824 -569.750874380828 -0.000111335051 -569.750897545822 -0.000023164995 -569.750980889514 -0.000083343691 -569.750980185094 0.000000704419 -569.750981242845 -0.000001057751 -569.750981277994 -0.000000035149 -569.750981307176 -0.000000029182 -569.750981307865 -0.000000000689 -569.750981307899 -0.000000000034 -569.750981307892 0.000000000007 -569.750981308 17 5.678601506572e+02 -2.848180775007e+03 9.514530194466e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.21577167e-01 -1.02830535e+00 -1.68280305e+00 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 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004064125 0.023852285 0.026925097 -0.000936168 -0.003723843 0.003866939 0.003932088 -0.000814579 -0.007395840 0.017715776 -0.007662952 0.002468512 -0.029201623 0.007779192 -0.009141610 0.010476165 0.010829451 0.004368873 0.005914560 0.001409611 0.009363976 -0.005991044 -0.003268155 -0.009137752 -0.004811756 -0.004957967 -0.008395688 0.006687464 0.003926625 0.011218231 0.004569993 -0.000408913 -0.009738582 -0.002128336 -0.020547748 -0.016874181 -0.007045182 -0.001538694 0.005607623 0.002601326 -0.001686918 -0.014432436 0.003028435 -0.002661589 -0.013884386 -0.003023498 -0.005039936 0.004263719 0.002709574 0.004619858 -0.003949619 -0.002812250 0.002359180 0.012901604 -0.001833335 0.000537587 0.013744555 0.005747048 -0.002927384 -0.002676113 0.002446349 -0.007472362 0.003084681 -0.002656204 -0.005093734 -0.015946152 0.003897698 -0.005299762 -0.000825641 0.002595323 0.003471120 0.014503145 -0.000342529 0.005940492 -0.002688845 0.009847264 -0.009339005 -0.006215958 -0.014898774 -0.001277164 0.013682122 -0.002424240 0.018995307 -0.004696275 0.029201623 0.009222254 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -569.778820041453 -569.778903797457 -0.000083756004 -569.778903959931 -0.000000162475 -569.779025195914 -0.000121235982 -569.779022115755 0.000003080158 -569.779025621933 -0.000003506178 -569.779025687392 -0.000000065459 -569.779025697049 -0.000000009657 -569.779025697247 -0.000000000198 -569.779025697279 -0.000000000032 -569.779025697281 -0.000000000002 -569.779025697 11 5.670508459174e+02 -2.822546520863e+03 9.389080682132e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.735548 -14.053944 -14.023136 -13.993613 -13.986430 -10.001927 -9.936242 -9.919174 -9.917341 -9.915307 -9.914629 -9.908337 -0.957029 -0.892706 -0.859908 -0.822664 -0.743412 -0.689182 -0.674418 -0.621458 -0.579360 -0.565609 -0.542408 -0.490126 -0.476981 -0.465862 -0.447001 -0.438358 -0.419831 -0.410066 -0.404474 -0.388519 -0.375714 -0.364965 -0.351285 -0.345536 -0.329390 -0.324394 -0.316331 -0.305420 -0.292724 -0.291187 -0.229430 -0.219340 -0.204201 -0.167409 -0.161275 -0.031390 0.046302 0.056239 0.079056 0.087686 0.097998 0.110957 0.115407 0.118368 0.128399 0.132355 0.136234 0.139477 0.148084 0.154068 0.168528 0.175051 0.175645 0.178938 0.180137 0.193803 0.196657 0.204151 0.210318 0.218123 0.229055 0.238313 0.244081 0.262184 0.287766 0.306472 0.315334 0.329037 0.341225 0.345889 0.347864 0.361051 0.364750 0.380899 0.386193 0.397014 0.403053 0.410366 0.431774 0.456442 0.470787 0.476253 0.480888 0.491550 0.509532 0.515812 0.555131 0.570749 0.599312 0.614106 0.635811 0.668176 0.693845 0.752422 0.777022 0.812075 0.820504 0.832146 0.854788 0.880060 0.890350 0.907184 0.926363 0.928389 0.938347 0.942707 0.957106 0.983121 0.992520 1.016636 1.038530 1.055908 1.070740 1.081071 1.102964 1.153993 1.160834 1.177506 1.200062 1.219673 1.223643 1.251094 1.388096 1.404882 1.502836 1.516214 1.579385 1.699010 22.436993 22.519295 22.577706 22.578819 22.604956 22.636598 22.676289 31.390931 31.455094 31.529359 31.535875 41.557922 29.117615 22.047178 22.050540 22.049012 22.049680 15.956939 15.956780 15.957698 15.957451 15.957682 15.957728 15.957669 2.320153 2.303626 1.685926 1.827001 1.936503 1.460578 1.559125 1.619862 1.448275 1.613973 1.616274 1.351499 1.468150 1.298727 1.234264 1.451303 1.200867 1.101245 1.106125 1.416969 1.354348 1.237044 1.175957 2.052276 1.387156 1.339665 1.344469 1.132936 1.504731 1.494126 1.997704 1.851183 2.292721 1.685821 1.638869 2.156808 1.581301 1.240066 1.305683 1.199219 1.480544 1.763459 1.326032 1.425210 1.258836 1.440868 1.142222 1.395869 1.483416 1.447789 1.313719 1.427205 1.358068 1.291162 1.289503 1.442727 1.337589 1.339361 1.509870 1.145847 1.444395 1.515833 1.649198 1.400519 1.614823 1.765765 1.790260 1.844751 1.876049 1.805684 2.170443 2.414835 1.823139 2.048830 2.112476 1.967902 1.668058 1.974596 2.198650 2.383653 2.226264 2.338957 2.355091 2.046887 2.866919 1.916776 2.012681 1.985347 2.103011 2.139143 2.019740 2.170984 2.337473 2.444114 2.615336 2.646840 2.780972 2.663620 2.707192 2.491907 2.793511 2.915074 2.839605 2.766841 3.007639 2.928699 2.872164 2.958264 2.793327 2.956875 2.560981 2.666275 2.659369 2.806980 2.909930 2.656898 2.639522 2.691608 2.840725 2.660316 3.080894 2.688816 3.114216 3.543358 3.234275 3.760328 3.859902 5.153138 57.405582 57.399394 57.391512 57.410384 57.395409 57.381260 57.389694 80.094551 80.052756 80.073538 80.072673 105.844680 5.670508459174D+02 PT3448.400S 2017-06-30T14:47:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N N N C C C C C C C H H H H H H H H H H H H H H H H -0.188317 -0.029523 -0.052088 -0.419168 -0.444271 -0.371526 -0.378380 -0.408738 -0.392530 -0.488709 -0.631049 0.241244 0.247579 0.180937 0.186429 0.209848 0.208124 0.206056 0.197468 0.208393 0.249763 0.180827 0.223703 0.192960 0.225747 0.290845 0.276170 0.278205 0.00000 -10.00193 -9.93624 -9.91917 -9.91734 -9.91531 -9.91463 -9.90834 -0.95703 -0.89271 -0.85991 -0.82266 -0.74341 -0.68918 -0.67442 -0.62146 -0.57936 -0.56561 -0.54241 -0.49013 -0.47698 -0.46586 -0.44700 -0.43836 -0.41983 -0.41007 -0.40447 -0.38852 -0.37571 -0.36497 -0.35128 -0.34554 -0.32939 -0.32439 -0.31633 -0.30542 -0.29272 -0.29119 -0.22943 -0.21934 -0.20420 -0.16741 -0.16127 -0.03139 0.04630 0.05624 0.07906 0.08769 0.09800 0.11096 0.11541 0.11837 0.12840 0.13236 0.13623 0.13948 0.14808 0.15407 0.16853 0.17505 0.17565 0.17894 0.18014 0.19380 0.19666 0.20415 0.21032 0.21812 0.22906 0.23831 0.24408 0.26218 0.28777 0.30647 0.31533 0.32904 0.34122 0.34589 0.34786 0.36105 0.36475 0.38090 0.38619 0.39701 0.40305 0.41037 0.43177 0.45644 0.47079 0.47625 0.48089 0.49155 0.50953 0.51581 0.55513 0.57075 0.59931 0.61411 0.63581 0.66818 0.69385 0.75242 0.77702 0.81207 0.82050 0.83215 0.85479 0.88006 0.89035 0.90718 0.92636 0.92839 0.93835 0.94271 0.95711 0.98312 0.99252 1.01664 1.03853 1.05591 1.07074 1.08107 1.10296 1.15399 1.16083 1.17751 1.20006 1.21967 1.22364 1.25109 1.38810 1.40488 1.50284 1.51621 1.57939 1.69901 22.43699 22.51930 22.57771 22.57882 22.60496 22.63660 22.67629 31.39093 31.45509 31.52936 31.53588 41.55792 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.73555 -14.05394 -14.02314 -13.99361 -13.98643 -10.00193 -9.93624 -9.91917 -9.91734 -9.91531 -9.91463 -9.90834 -0.95703 -0.89271 -0.85991 -0.82266 -0.74341 -0.68918 -0.67442 -0.62146 -0.57936 -0.56561 -0.54241 -0.49013 -0.47698 -0.46586 -0.44700 -0.43836 -0.41983 -0.41007 -0.40447 -0.38852 -0.37571 -0.36497 -0.35128 -0.34554 -0.32939 -0.32439 -0.31633 -0.30542 -0.29272 -0.29119 -0.22943 -0.21934 -0.20420 -0.16741 -0.16127 -0.03139 0.04630 0.05624 0.07906 0.08769 0.09800 0.11096 0.11541 0.11837 0.12840 0.13236 0.13623 0.13948 0.14808 0.15407 0.16853 0.17505 0.17565 0.17894 0.18014 0.19380 0.19666 0.20415 0.21032 0.21812 0.22906 0.23831 0.24408 0.26218 0.28777 0.30647 0.31533 0.32904 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0.17948 0.19947 -0.34807 0.17468 0.40368 -0.24610 0.06447 0.39627 -0.33940 -0.08802 0.90064 -1.04217 1.25094 -0.60391 0.36499 0.28351 -0.16876 -0.04726 -0.10449 -0.23918 0.09764 0.19244 -0.03757 0.01577 0.06170 0.01197 0.05638 0.10272 0.02700 -0.02702 -0.41860 0.10880 0.00715 -0.02693 0.16860 0.18241 -0.00401 0.01298 0.01322 -0.00544 -0.02351 -0.01486 -0.00198 -0.06500 0.05653 -0.00499 0.00045 0.01842 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13253 0.85918 0.97591 0.84860 1.22421 1.09067 1.05993 0.42519 0.37339 0.24510 1.15939 0.83089 0.83358 0.74048 0.88536 0.91890 1.20908 0.05287 0.05607 0.36954 1.15942 0.83090 0.83479 0.73197 0.89425 0.91476 1.19823 0.04891 0.06788 0.38704 1.15922 0.83118 0.83089 0.69300 0.97209 1.10807 0.99713 0.22214 0.38726 0.17365 1.15942 0.83104 0.85132 0.77001 0.89674 0.92433 1.20813 0.20594 0.17319 0.48267 1.17432 0.81416 0.73164 0.63340 0.91397 0.83118 0.89126 0.10661 0.08538 0.16781 1.17433 0.81417 0.73256 0.62450 0.83172 0.86687 0.93379 0.04230 0.13538 0.19855 1.17434 0.81417 0.73232 0.63006 0.82800 0.86869 0.93463 0.04496 0.13499 0.22033 1.17434 0.81417 0.73186 0.63169 0.90431 0.83248 0.89404 0.12181 0.08618 0.18671 1.17430 0.81416 0.73222 0.64461 0.81853 0.90384 0.92674 0.05216 0.16317 0.20139 1.17430 0.81433 0.73527 0.68186 0.82382 0.92268 0.92827 0.11289 0.20605 0.21464 1.17458 0.81399 0.79079 0.25973 0.84784 0.78007 0.83814 0.12695 0.16258 0.02870 0.51591 0.26340 0.50946 0.30741 0.50966 0.30533 0.51506 0.27833 0.51521 0.27938 0.50864 0.29420 0.50891 0.29732 0.51524 0.27981 0.50976 0.25210 0.51017 0.31856 0.51312 0.26513 0.50869 0.30182 0.51317 0.26466 0.49276 0.18835 0.49721 0.19841 0.49674 0.19709 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 O N N N N C C C C C C C H H H H H H H H H H H H H H H H -0.234707 -0.056169 -0.068139 -0.374625 -0.502785 -0.349719 -0.354177 -0.382486 -0.377586 -0.431116 -0.614113 0.176621 0.220690 0.183131 0.185019 0.206611 0.205407 0.197162 0.193771 0.204942 0.238139 0.171276 0.221749 0.189496 0.222173 0.318888 0.304383 0.306165 0.00000 2.90004342e-01 -2.74806939e-01 -8.31795030e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7371 -0.6985 -2.1142 2.3454 -69.2566 -67.0117 -80.8535 1.7067 5.3603 0.6424 3.1174 5.3622 -8.4796 1.7067 5.3603 0.6424 -3.8328 13.7158 4.0593 -4.3862 2.7150 24.0600 8.5837 0.3031 6.4504 -8.5423 -2988.7899 -476.8216 -267.4099 -16.8625 -157.0971 -43.6677 9.3337 -11.6797 30.0567 -569.2157 -656.1840 -127.8459 35.9852 -27.8406 10.0861 0 -569.7790257 4.832E-9 1.621E-5 2.3176821,3.9866915,-6.3043737,1.2688759,3.9852194,0.4776445 C01 [X(C7H16N4O1)] 0.2900043 -0.2748069 -0.831795 @ -0.000004387 -0.000002492 -0.000012774 -0.000023122 -0.000017572 0.000016211 0.000006194 0.000011543 -0.000001735 -0.000020592 -0.000048567 0.000008891 0.000040494 -0.000021103 -0.000021311 -0.000014081 0.000006943 -0.000027452 0.000026207 0.000003562 -0.000000865 -0.000006823 0.000001843 -0.000004901 0.000005557 0.000015973 -0.000001332 0.000020495 0.000015747 0.000024234 -0.000011145 0.000013130 -0.000014885 0.000026135 0.000023370 0.000006296 -0.000000852 -0.000009912 -0.000006339 -0.000005239 -0.000011059 0.000005612 0.000006962 -0.000001189 0.000015423 0.000008162 0.000009664 0.000015719 -0.000013491 0.000000364 -0.000013557 -0.000002612 0.000013282 -0.000015774 0.000005544 0.000019733 -0.000005594 0.000006777 0.000016247 0.000008036 0.000007990 -0.000007517 0.000015595 0.000006337 -0.000023668 0.000009587 -0.000001013 0.000021768 -0.000011504 -0.000000062 0.000024481 -0.000019872 -0.000007510 0.000014092 -0.000019969 -0.000009032 -0.000028284 0.000013035 -0.000031243 -0.000026904 0.000009488 -0.000015649 -0.000013475 0.000029737 156.10109999999997 AuxInfo=1/0/N:11,8,9,6,7,10,12,5,4,3,2,1/E:(2,3)(4,5)/CRV:7.3,12.1/rA:28O1NNNNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s3s6;s3s7;s2;s3;s1s4s10;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000090566 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C7H16N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.10109999999997 0 1 AuxInfo=1/0/N:11,8,9,6,7,10,12,5,4,3,2,1/E:(2,3)(4,5)/CRV:7.3,12.1/rA:28O1NNNNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s3s6;s3s7;s2;s3;s1s4s10;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12205.inp" -scrdir="/scratch/" chk=000090566-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 000090566 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 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 1 1 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 (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| 0.000404 0.000100 0.108040 0.032536 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.690021e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 746.8085645663 152 352 152 47 47 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 28 28 28 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 0 156.10109999999997 AuxInfo=1/0/N:11,8,9,6,7,10,12,5,4,3,2,1/E:(2,3)(4,5)/CRV:7.3,12.1/rA:28O1NNNNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s3s6;s3s7;s2;s3;s1s4s10;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.058267 0.000000 5.665753 2.890973 0.000000 2.321324 3.540130 6.083577 0.000000 2.832063 4.799124 7.249285 1.421106 0.000000 3.605375 1.481608 2.479814 3.679559 4.787532 0.000000 4.400162 1.482491 2.477666 4.801663 6.143164 2.446831 0.000000 4.693235 2.476421 1.482578 5.149713 6.154548 1.536982 2.882553 0.000000 5.323509 2.477346 1.482082 5.998481 7.253042 2.884457 1.537353 2.432421 0.000000 2.484813 1.471662 4.286503 2.459799 3.813826 2.464208 2.452547 3.810228 3.803039 0.000000 6.894566 4.290001 1.475520 7.468382 8.564774 3.809555 3.807772 2.457805 2.456854 5.723920 0.000000 1.263311 2.505134 5.252932 1.394317 2.473401 3.023179 3.824545 4.384602 4.967542 1.540277 6.614526 0.000000 3.052137 2.115349 3.428561 3.137123 4.013808 1.105352 3.396318 2.167035 3.866651 2.681540 4.615652 2.621256 0.000000 4.331907 2.159488 2.767533 3.796553 4.955737 1.120734 2.764582 2.175179 3.330795 2.781785 4.102578 3.484729 1.805054 0.000000 5.059825 2.162999 2.759905 4.962672 6.359524 2.765489 1.120365 3.325319 2.171691 2.776981 4.094350 4.248053 3.778210 2.611467 0.000000 4.499612 2.114861 3.431128 5.115719 6.446749 3.395980 1.106440 3.868753 2.173026 2.656647 4.620006 4.035093 4.213960 3.774311 1.803645 0.000000 5.383661 3.429158 2.115170 5.595004 6.475424 2.171518 3.874715 1.106279 3.386657 4.624865 2.663134 5.044947 2.519967 2.461697 4.125834 4.911146 0.000000 4.451421 2.760600 2.161684 5.385753 6.267145 2.170863 3.312635 1.119623 2.734044 4.098569 2.778632 4.453003 2.450116 3.093546 4.028722 4.102133 1.802123 0.000000 5.142122 2.760533 2.161133 6.240409 7.399113 3.312209 2.172645 2.733170 1.119860 4.090686 2.777928 5.054778 4.095942 4.031682 3.092256 2.460539 3.743696 2.556624 0.000000 6.317393 3.430012 2.115653 6.905488 8.211655 3.877465 2.171486 3.387360 1.106292 4.614112 2.662940 5.906514 4.910259 4.133084 2.457745 2.524390 4.213069 3.744885 1.802584 0.000000 2.793881 2.100610 4.839485 3.140563 4.406153 3.403773 2.618938 4.576250 4.030179 1.106624 6.229698 2.142591 3.694226 3.766841 3.030687 2.338632 5.499807 4.749665 4.196637 4.701249 0.000000 3.366362 2.166226 4.568417 2.485943 3.904054 2.774793 2.807247 4.209783 4.232239 1.125320 6.043734 2.188350 3.079707 2.621127 2.664898 3.122097 4.878774 4.741535 4.761807 4.911982 1.794513 0.000000 7.676575 4.888829 2.120492 8.192356 9.369703 4.595637 4.090415 3.410004 2.697777 6.271620 1.105042 7.328249 5.509386 4.757496 4.229668 4.781490 3.662852 3.791866 3.131765 2.427055 6.663376 6.511236 0.000000 6.892414 4.586435 2.177151 7.791288 8.811553 4.230381 4.228553 2.794140 2.791691 6.057859 1.119879 6.816297 4.894694 4.763019 4.755324 4.900016 3.088922 2.648998 2.646397 3.086018 6.490425 6.555832 1.800078 0.000000 7.367023 4.887937 2.120336 7.756085 8.772672 4.091251 4.593437 2.697041 3.409117 6.274551 1.104946 7.048958 4.776013 4.238125 4.749361 5.512572 2.425503 3.129365 3.790112 3.663717 6.917319 6.500808 1.787970 1.799895 0.000000 3.239626 3.708154 6.070502 1.021363 2.077637 3.742584 4.789857 5.266061 6.051688 2.606277 7.489585 2.114903 3.383456 3.555556 4.715483 5.173633 5.642525 5.700293 6.467657 6.872627 3.341132 2.171113 8.140801 7.951362 7.729220 0.000000 2.888296 5.273419 7.899174 2.023460 1.030431 5.493181 6.578768 6.850935 7.743120 4.171559 9.225806 2.785725 4.764712 5.751085 6.866066 6.722733 7.272181 6.867846 7.800053 8.684738 4.529939 4.366962 10.008744 9.407396 9.518133 2.745946 0.000000 2.789577 4.878617 7.118982 2.021746 1.030551 4.673066 6.313494 5.885284 7.248964 4.160757 8.336457 2.735561 3.736700 4.965586 6.629676 6.704281 6.115415 5.888016 7.313289 8.271119 4.848595 4.404946 9.222478 8.503887 8.478177 2.757957 1.687193 0.000000 C7H16N4O 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 0 156.10109999999997 AuxInfo=1/0/N:11,8,9,6,7,10,12,5,4,3,2,1/E:(2,3)(4,5)/CRV:7.3,12.1/rA:28O1NNNNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s3s6;s3s7;s2;s3;s1s4s10;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3432774 0.3985833 0.3742276 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 5085 LenP2D= 17326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.90D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -569.530351439357 -569.592791288662 -0.062439849306 -569.665564015419 -0.072772726756 -569.244656220411 0.420907795007 -569.746909030807 -0.502252810395 -569.777229909748 -0.030320878941 -569.778818960402 -0.001589050654 -569.778875055781 -0.000056095379 -569.778880484975 -0.000005429195 -569.778967688247 -0.000087203272 -569.778967797118 -0.000000108871 -569.778967834411 -0.000000037293 -569.778967855795 -0.000000021383 -569.778967866883 -0.000000011088 -569.778967867278 -0.000000000395 -569.778967867294 -0.000000000017 -569.778967867301 -0.000000000006 -569.778967867 17 5.670509826092e+02 -2.822546512460e+03 9.389079974167e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409927. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.67D-15 1.15D-09 XBig12= 1.19D+02 5.49D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.67D-15 1.15D-09 XBig12= 4.67D+01 1.57D+00. 84 vectors produced by pass 2 Test12= 5.67D-15 1.15D-09 XBig12= 1.32D-01 4.23D-02. 84 vectors produced by pass 3 Test12= 5.67D-15 1.15D-09 XBig12= 4.47D-05 6.81D-04. 42 vectors produced by pass 4 Test12= 5.67D-15 1.15D-09 XBig12= 2.39D-09 7.92D-06. 3 vectors produced by pass 5 Test12= 5.67D-15 1.15D-09 XBig12= 9.50D-14 3.21D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 381 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.571 -4.649 97.657 -2.716 -0.784 90.476 171.117 -10.906 154.398 -5.829 0.285 180.251 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1088.500S 2017-06-30T14:52:54.000+02:00 -18.73556 -14.05395 -14.02314 -13.99361 -13.98644 -10.00193 -9.93624 -9.91917 -9.91733 -9.91530 -9.91463 -9.90833 -0.95703 -0.89271 -0.85990 -0.82266 -0.74342 -0.68918 -0.67442 -0.62146 -0.57936 -0.56561 -0.54241 -0.49013 -0.47698 -0.46586 -0.44699 -0.43836 -0.41982 -0.41006 -0.40447 -0.38852 -0.37571 -0.36497 -0.35128 -0.34554 -0.32939 -0.32439 -0.31633 -0.30542 -0.29272 -0.29119 -0.22944 -0.21934 -0.20421 -0.16741 -0.16128 -0.03139 0.04630 0.05624 0.07907 0.08769 0.09800 0.11096 0.11541 0.11837 0.12840 0.13235 0.13623 0.13947 0.14809 0.15407 0.16853 0.17505 0.17565 0.17894 0.18015 0.19380 0.19666 0.20415 0.21033 0.21812 0.22904 0.23831 0.24408 0.26217 0.28776 0.30647 0.31533 0.32904 0.34125 0.34588 0.34786 0.36105 0.36475 0.38090 0.38621 0.39703 0.40305 0.41039 0.43178 0.45646 0.47080 0.47625 0.48088 0.49155 0.50952 0.51581 0.55513 0.57073 0.59928 0.61411 0.63583 0.66818 0.69384 0.75241 0.77703 0.81211 0.82050 0.83215 0.85479 0.88007 0.89034 0.90718 0.92637 0.92839 0.93834 0.94272 0.95711 0.98314 0.99252 1.01665 1.03853 1.05591 1.07074 1.08107 1.10296 1.15400 1.16083 1.17750 1.20006 1.21968 1.22364 1.25110 1.38810 1.40489 1.50282 1.51623 1.57939 1.69900 22.43700 22.51930 22.57771 22.57882 22.60496 22.63660 22.67629 31.39093 31.45509 31.52935 31.53587 41.55791 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 O N N N N C C C C C C C H H H H H H H H H H H H H H H H -0.234707 -0.056257 -0.068159 -0.374665 -0.502810 -0.349792 -0.354082 -0.382360 -0.377580 -0.430805 -0.614082 0.176557 0.220694 0.183123 0.184990 0.206599 0.205377 0.197133 0.193748 0.204939 0.238068 0.171240 0.221729 0.189470 0.222167 0.318905 0.304390 0.306169 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N N N C C C C C C C -0.234707 -0.056257 -0.068159 -0.055760 0.107750 0.054025 0.037507 0.020150 0.021107 -0.021496 0.019283 0.176557 0.00000 -2.64249120e-01 1.17135819e-01 -8.76214175e-01 1.31571407e+02 -4.64887921e+00 9.76573993e+01 -2.71558611e+00 -7.84047044e-01 9.04764213e+01 -24.8240 -8.4510 0.0006 0.0007 0.0008 7.2126 17.3477 46.2625 69.5067 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 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 12.2545 46.0534 69.4408 117.9402 126.8830 199.5789 213.0630 221.2282 238.6733 262.6630 282.7469 313.3069 349.8993 377.3523 387.0128 441.7386 483.3725 548.1682 599.0676 638.6767 733.6541 755.8846 773.9154 798.0100 850.2638 909.6370 945.9382 967.1119 1008.6864 1022.9196 1050.9546 1070.5010 1079.5022 1110.9373 1131.1950 1145.2861 1147.1041 1156.1884 1194.8433 1198.3432 1238.4514 1273.5221 1280.3019 1285.3623 1295.4722 1307.3092 1335.8594 1345.6038 1363.9500 1373.0711 1393.4298 1430.2287 1432.8223 1446.9523 1452.1991 1453.5863 1459.6785 1465.4663 1473.9870 1481.7300 1631.1029 1680.0038 2793.0121 2845.1630 2851.9314 2859.4229 2863.8348 2877.5526 3018.0974 3024.7531 3025.7497 3028.4913 3031.3201 3037.3530 3075.9992 3389.7222 3503.7903 3543.5024 5.2955 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