Gaussian 09 GINC-KIMIK2097 CBGUSER 000160630 EM64L-G09RevD.01 5-Sep-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 143.06206099999997 0 1 AuxInfo=1/0/N:10,9,4,5,6,7,8,2,3,1/E:(3,4,5,6)(8,9)/rA:25PNNCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2s4;s3;s3s6;s1;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1931.inp" -scrdir="/scratch/" chk=000160630.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 000160630 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 31 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 2 2 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 2 3 8 4 5 6 7 5 11 12 13 14 7 15 16 17 18 9 19 20 10 21 22 23 24 25 1.6975 1.6975 1.8487 1.4577 1.4578 1.4576 1.4578 1.5008 1.0819 1.0827 1.0826 1.0819 1.5008 1.082 1.0826 1.0826 1.0819 1.5261 1.0971 1.0958 1.5213 1.097 1.0952 1.0946 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 1 2 2 5 5 11 2 2 4 4 13 3 3 7 7 15 3 3 6 6 17 1 1 1 9 9 19 8 8 8 10 10 21 9 9 9 23 23 24 1 1 1 2 2 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 8 8 4 5 6 7 11 12 11 12 12 13 14 13 14 14 15 16 15 16 16 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 106.1212 97.3745 97.3668 120.3874 120.3783 120.388 120.3764 115.6963 118.864 117.9331 118.0322 115.5824 118.8059 115.7124 118.0903 117.9107 115.5872 115.688 119.7158 117.9387 117.2866 115.5421 118.8003 115.7015 118.0937 117.925 115.5874 111.7827 110.2191 109.1504 109.2478 109.0999 107.2259 111.2947 110.4584 111.5432 108.9386 107.4114 107.0361 110.2688 111.0312 111.0007 108.0608 108.0332 108.3375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 8 2 2 8 8 2 2 2 3 3 3 1 1 1 1 1 1 1 1 11 11 12 12 15 15 16 16 1 1 1 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 2 2 2 3 3 3 3 8 8 8 8 8 8 4 4 5 5 6 6 7 7 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 5 4 5 6 7 6 7 9 19 20 9 19 20 11 12 13 14 15 16 17 18 13 14 13 14 17 18 17 18 10 21 22 10 21 22 10 21 22 23 24 25 23 24 25 23 24 25 -80.0979 -153.3667 179.9985 106.7297 -159.9108 126.8163 -60.0014 -133.2743 -59.996 61.7058 179.2205 -167.3966 -45.6947 71.8199 140.8864 -3.4458 3.3656 -140.9097 140.8764 -4.7577 3.3635 -140.8855 -146.8219 -0.027 -0.1008 146.6941 -146.8446 -0.0176 -1.4848 145.3421 -179.3107 -58.1663 60.7452 58.4294 179.5738 -61.5146 -58.4979 62.6465 -178.4419 179.8658 -60.394 60.1798 57.8365 177.5766 -61.8496 -57.7721 61.9681 -177.4581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 150 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 25 25 25 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= 4465 NPrTT= 21575 LenC2= 4281 LenP2D= 14283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.91D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00309 0.00423 0.00457 0.00533 0.02439 0.02555 0.02700 0.03047 0.03670 0.03730 0.03803 0.04119 0.04225 0.04370 0.04585 0.04696 0.04938 0.05334 0.05576 0.05621 0.08225 0.08728 0.09380 0.11518 0.11532 0.12144 0.12176 0.12244 0.12361 0.13005 0.13510 0.14340 0.14958 0.15758 0.16006 0.16027 0.16091 0.16182 0.17515 0.17927 0.20272 0.22026 0.22476 0.25518 0.29060 0.29785 0.30532 0.30863 0.32165 0.32770 0.34004 0.34070 0.34162 0.34251 0.34280 0.34283 0.34458 0.34709 0.35313 0.35664 0.35688 0.35718 0.35748 0.35771 0.35784 0.35801 0.36300 0.37021 RFO step: Lambda=-6.65184663D-09. 1 2 3 0.00209320 0.00000268 0.00000000 0.00000188 0.00000001 0.00000001 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 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 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 3.52137 3.51220 3.59034 2.87718 2.89144 2.88333 2.87508 2.85832 2.06813 2.07650 2.07581 2.06851 2.86195 2.06830 2.07715 2.07648 2.06837 2.91850 2.08822 2.09275 2.92046 2.09587 2.09211 2.08953 2.08976 2.09073 1.65523 1.66632 1.66257 2.01012 2.00630 2.00689 2.02788 1.98825 2.07688 2.09673 2.05219 2.00464 2.07514 1.98894 2.05308 2.09467 2.00910 1.99337 2.08002 2.09602 2.04794 2.00660 2.07498 1.99009 2.05063 2.09349 2.00914 1.97078 1.84422 1.87367 1.94289 1.93387 1.89408 1.95384 1.92192 1.90205 1.90872 1.90918 1.86602 1.94087 1.93444 1.93825 1.88385 1.88352 1.88054 -1.49589 -2.65340 3.11583 1.95831 2.99738 1.83035 -1.61091 -2.77794 -1.26524 0.86240 2.88135 -2.93008 -0.80243 1.21652 2.48475 0.03264 -0.02451 -2.48316 2.46133 -0.00600 -0.03673 -2.49688 -2.59538 0.00228 -0.00555 2.59211 -2.59008 0.00058 -0.00547 2.58519 -3.12407 -0.99674 1.04492 1.08801 -3.06784 -1.02619 -1.02154 1.10579 -3.13574 -3.13462 -1.03897 1.05078 1.01369 3.10933 -1.08410 -1.02455 1.07110 -3.12233 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 -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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 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 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00002 0.00008 -0.00008 -0.00012 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00017 -0.00005 -0.00005 -0.00022 0.00008 0.00006 -0.00008 0.00003 -0.00007 0.00009 0.00000 0.00006 -0.00008 0.00013 -0.00007 -0.00003 -0.00003 -0.00001 0.00002 0.00000 0.00002 0.00008 0.00006 -0.00002 0.00001 -0.00007 0.00000 0.00011 -0.00012 0.00012 -0.00003 -0.00009 0.00005 -0.00003 0.00007 0.00000 -0.00003 -0.00006 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00247 -0.00235 -0.00244 -0.00232 -0.00213 -0.00223 -0.00197 -0.00206 -0.00175 -0.00152 -0.00163 -0.00175 -0.00152 -0.00163 0.00030 0.00036 -0.00010 -0.00001 -0.00007 -0.00006 0.00016 0.00008 -0.00003 0.00002 0.00000 0.00005 0.00005 -0.00012 0.00013 -0.00004 0.00057 0.00058 0.00053 0.00034 0.00035 0.00030 0.00040 0.00041 0.00036 -0.00012 -0.00009 -0.00010 -0.00011 -0.00008 -0.00009 -0.00001 0.00001 0.00000 0.00005 -0.00003 0.00000 0.00003 0.00001 -0.00002 -0.00004 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00005 -0.00001 0.00004 -0.00002 0.00008 0.00003 0.00005 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00003 -0.00007 -0.00001 0.00003 0.00003 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00006 0.00000 0.00003 -0.00005 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00030 -0.00029 -0.00029 -0.00028 -0.00022 -0.00028 -0.00027 -0.00033 -0.00049 -0.00052 -0.00056 -0.00050 -0.00053 -0.00056 0.00011 0.00002 0.00015 0.00003 0.00001 -0.00004 0.00011 0.00017 0.00013 0.00002 0.00003 -0.00007 0.00001 0.00007 -0.00004 0.00003 -0.00010 -0.00009 -0.00008 -0.00005 -0.00003 -0.00003 -0.00004 -0.00003 -0.00002 0.00013 0.00014 0.00012 0.00012 0.00013 0.00011 0.00013 0.00014 0.00012 0.00005 -0.00005 -0.00005 0.00006 0.00008 -0.00010 -0.00016 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00012 -0.00006 0.00000 -0.00024 0.00017 0.00009 -0.00002 0.00004 -0.00010 0.00007 0.00000 0.00007 -0.00005 0.00006 -0.00008 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00001 0.00007 0.00004 -0.00004 0.00007 -0.00007 0.00003 0.00006 -0.00011 0.00011 0.00000 -0.00011 0.00004 -0.00002 0.00009 0.00001 -0.00005 -0.00007 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00278 -0.00265 -0.00273 -0.00260 -0.00235 -0.00251 -0.00224 -0.00239 -0.00223 -0.00203 -0.00218 -0.00225 -0.00205 -0.00220 0.00040 0.00038 0.00004 0.00002 -0.00007 -0.00010 0.00027 0.00025 0.00009 0.00004 0.00003 -0.00002 0.00006 -0.00005 0.00009 -0.00001 0.00047 0.00049 0.00045 0.00030 0.00031 0.00027 0.00036 0.00038 0.00033 0.00001 0.00004 0.00002 0.00001 0.00004 0.00002 0.00012 0.00015 0.00013 3.52142 3.51215 3.59029 2.87724 2.89153 2.88323 2.87492 2.85827 2.06814 2.07650 2.07581 2.06851 2.86198 2.06830 2.07715 2.07649 2.06838 2.91852 2.08821 2.09275 2.92046 2.09587 2.09214 2.08953 2.08976 2.09073 1.65524 1.66643 1.66251 2.01011 2.00606 2.00706 2.02797 1.98823 2.07693 2.09663 2.05226 2.00464 2.07521 1.98889 2.05314 2.09458 2.00910 1.99337 2.08003 2.09605 2.04792 2.00661 2.07505 1.99013 2.05059 2.09356 2.00907 1.97081 1.84428 1.87356 1.94300 1.93387 1.89397 1.95388 1.92189 1.90213 1.90872 1.90913 1.86595 1.94087 1.93446 1.93822 1.88386 1.88353 1.88053 -1.49866 -2.65605 3.11310 1.95571 2.99503 1.82784 -1.61315 -2.78033 -1.26748 0.86037 2.87917 -2.93232 -0.80448 1.21433 2.48515 0.03302 -0.02447 -2.48314 2.46127 -0.00610 -0.03646 -2.49663 -2.59529 0.00232 -0.00552 2.59209 -2.59002 0.00053 -0.00538 2.58518 -3.12360 -0.99624 1.04537 1.08830 -3.06753 -1.02592 -1.02118 1.10617 -3.13541 -3.13460 -1.03893 1.05080 1.01370 3.10938 -1.08408 -1.02443 1.07125 -3.12221 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.006864 0.002093 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.000190e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 2 3 8 4 5 6 7 5 11 12 13 14 7 15 16 17 18 9 19 20 10 21 22 23 24 25 1.8634 1.8586 1.8999 1.5225 1.5301 1.5258 1.5214 1.5126 1.0944 1.0988 1.0985 1.0946 1.5145 1.0945 1.0992 1.0988 1.0945 1.5444 1.105 1.1074 1.5454 1.1091 1.1071 1.1057 1.1059 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 1 2 2 5 5 11 2 2 4 4 13 3 3 7 7 15 3 3 6 6 17 1 1 1 9 9 19 8 8 8 10 10 21 9 9 9 23 23 24 1 1 1 2 2 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 8 8 4 5 6 7 11 12 11 12 12 13 14 13 14 14 15 16 15 16 16 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 94.8378 95.4728 95.2584 115.1713 114.9523 114.9865 116.1888 113.9186 118.9967 120.1339 117.582 114.8575 118.8967 113.9576 117.6328 120.0156 115.1128 114.2116 119.1763 120.0933 117.3385 114.9696 118.8876 114.0236 117.4927 119.9479 115.1155 112.9172 105.6659 107.3533 111.3193 110.8028 108.5226 111.9466 110.1177 108.9792 109.3614 109.3877 106.9153 111.2034 110.8354 111.0537 107.9367 107.918 107.7472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 8 8 2 2 8 8 2 2 2 3 3 3 1 1 1 1 1 1 1 1 11 11 12 12 15 15 16 16 1 1 1 19 19 19 20 20 20 8 8 8 21 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 2 2 2 3 3 3 3 8 8 8 8 8 8 4 4 5 5 6 6 7 7 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 4 5 4 5 6 7 6 7 9 19 20 9 19 20 11 12 13 14 15 16 17 18 13 14 13 14 17 18 17 18 10 21 22 10 21 22 10 21 22 23 24 25 23 24 25 23 24 -85.708 -152.0287 178.5237 112.2031 171.7374 104.8716 -92.2983 -159.1641 -72.4931 49.412 165.0894 -167.881 -45.9759 69.7015 142.3658 1.8701 -1.4045 -142.2744 141.024 -0.344 -2.1043 -143.0605 -148.7043 0.1305 -0.3179 148.517 -148.4007 0.033 -0.3132 148.1205 -178.996 -57.1089 59.8694 62.3383 -175.7746 -58.7963 -58.5302 63.357 -179.6647 -179.6003 -59.5286 60.2053 58.08 178.1517 -62.1144 -58.7021 61.3695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 143.06206099999997 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-0.12636 -0.13405 0.21438 0.25355 0.17283 0.13817 0.27856 -0.00061 0.00567 -0.00904 0.02880 0.00620 -0.00134 0.01765 0.00552 -0.00014 0.00858 -0.00040 0.00197 -0.00309 0.00519 0.00007 0.00005 -0.00032 0.00033 -0.00037 0.00031 -0.00030 0.00010 -0.00037 0.00381 0.00093 0.00075 0.00009 -0.00023 -0.00116 0.00294 0.00264 -0.00682 -0.01831 0.00157 0.00732 0.00089 -0.02769 -0.00895 -0.00505 0.00301 0.00132 0.04702 0.03658 -0.03654 0.09943 0.03113 0.03639 -0.03499 0.02289 -0.02295 -0.11723 -0.05904 -0.10857 0.06303 -0.00007 -0.00090 0.00510 -0.06543 -0.05106 0.03670 -0.13976 0.23165 -0.27067 0.19456 -0.68512 0.12085 -0.40982 -0.10066 -0.13296 -0.51115 -0.29778 0.05440 0.49823 -1.72077 -0.26640 -0.24674 -0.74536 0.48573 0.00151 0.18609 0.92234 0.68835 0.29893 0.02271 -0.04269 0.24360 0.15180 0.01687 0.08708 -0.20483 -0.05260 -0.26267 0.14502 0.06657 -0.25505 0.26112 -0.10927 -0.17231 -0.26321 -0.12715 -0.26096 0.00446 -0.38935 -0.61159 0.03561 -0.33252 0.37818 0.14691 -0.03531 -0.12123 -0.40781 -0.27507 0.06235 -0.44353 0.30719 -0.36822 -1.21784 0.12325 0.15209 -0.38170 -0.06610 0.51563 -0.23648 -0.46891 1.81922 0.51480 -1.14774 0.13277 -0.39768 -0.29737 0.32930 -0.10533 -0.31968 -0.11828 -0.11820 0.04927 -0.13337 -0.27348 0.00987 -0.00744 0.05258 -0.06704 -0.03055 0.01721 -0.07659 -0.05162 0.00564 -0.12597 0.05037 -0.01386 0.01005 -0.01309 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 12 H 1S 2S 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 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|12 H 1S|2S|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 0.74242 1.22700 0.95794 1.02346 1.00707 0.80394 1.82663 1.82760 1.83715 0.16742 0.16728 0.16454 0.51313 0.52111 0.64672 0.10992 0.12970 0.50594 1.15954 0.83056 0.84760 0.87425 0.96636 0.90337 1.14135 0.24207 0.05545 0.41301 1.15951 0.83063 0.84342 0.86619 0.92844 0.92949 1.15740 0.11629 0.19458 0.42497 1.17422 0.81435 0.75148 0.57011 0.89437 0.81969 0.96043 0.12492 0.11136 0.19953 1.17423 0.81434 0.75211 0.57200 0.89493 0.82944 0.94880 0.10829 0.12263 0.21263 1.17422 0.81436 0.75105 0.56823 0.89128 0.81880 0.96331 0.15449 0.07164 0.21455 1.17423 0.81434 0.75132 0.57616 0.84443 0.88097 0.94816 0.11060 0.11470 0.21273 1.17422 0.81416 0.71616 0.72392 0.88135 0.90181 0.92853 0.10083 0.17419 0.27486 1.17424 0.81427 0.72331 0.59627 0.85067 0.90864 0.92074 0.05385 0.15028 0.16732 1.17422 0.81432 0.72684 0.67251 0.90213 0.89947 0.91946 0.18312 0.17895 0.21502 0.52023 0.23549 0.51925 0.24942 0.51803 0.24165 0.52090 0.23161 0.52063 0.23216 0.52004 0.24476 0.51840 0.23944 0.52148 0.23413 0.50851 0.22398 0.51439 0.26456 0.51820 0.27995 0.51836 0.24405 0.51593 0.26612 0.51486 0.27080 0.51585 0.27835 -0.2138 0.2883 1.2756 1.3251 -65.0462 -63.2741 -72.8106 -1.8255 -0.6022 -0.3815 1.9975 3.7695 -5.7670 -1.8255 -0.6022 -0.3815 -18.3915 -11.2277 -13.1720 -6.1250 -5.9757 -2.1813 -0.8965 -1.0632 -6.5102 1.1683 -1499.3201 -1093.6352 -173.9974 -36.6318 15.1723 -31.5575 24.0954 6.1479 1.4944 -440.7095 -282.1081 -202.0307 -4.2151 10.2108 -9.3332 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.06206099999997 AuxInfo=1/0/N:10,9,4,5,6,7,8,2,3,1/E:(3,4,5,6)(8,9)/rA:25PNNCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2s4;s3;s3s6;s1;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.863428 0.000000 1.858574 2.740587 0.000000 2.864248 1.522540 3.473243 0.000000 2.866908 1.530085 4.122866 1.512555 0.000000 2.859728 4.185650 1.525792 4.822249 5.465328 0.000000 2.874879 3.719370 1.521427 3.892772 4.867720 1.514479 0.000000 1.899924 2.785209 2.776913 4.234864 3.836802 3.587380 4.193300 0.000000 2.877516 3.324759 4.211242 4.734838 3.837629 5.062265 5.570814 1.544406 0.000000 4.280584 4.665241 5.313123 6.131150 5.227122 6.030393 6.752297 2.560793 1.545442 0.000000 3.758774 2.206128 3.999704 1.094406 2.268831 5.394709 4.357551 4.948800 5.482939 6.766438 0.000000 2.939003 2.268830 3.454417 1.098835 2.243741 4.565659 3.469679 4.637432 5.256123 6.730859 1.848295 0.000000 2.938732 2.274246 4.489322 2.244033 1.098474 5.645214 5.128173 4.011033 3.836792 5.298591 3.166934 2.530816 0.000000 3.761615 2.213482 4.949948 2.267692 1.094607 6.364665 5.806828 4.351437 4.096530 5.296396 2.609535 3.165536 1.850786 0.000000 3.750347 4.930822 2.212622 5.644304 6.317951 1.094495 2.270205 4.087230 5.613229 6.366718 6.090572 5.481411 6.593419 7.140422 0.000000 2.937569 4.586975 2.274078 5.255608 5.703181 1.099181 2.242956 3.640529 4.972726 5.948543 5.986304 4.904787 5.675870 6.655335 1.849816 0.000000 2.958287 3.854132 2.266585 3.751706 4.709615 2.244442 1.098824 4.591739 5.805279 7.121997 4.350401 3.056754 4.783506 5.736766 3.166516 2.526537 0.000000 3.770295 4.237885 2.206501 4.230703 5.410835 2.268634 1.094537 4.982742 6.389613 7.512365 4.434227 3.856346 5.820592 6.267883 2.609676 3.163579 1.851050 0.000000 2.442265 2.765909 2.725956 4.246044 4.027070 3.718861 4.245645 1.105038 2.201645 2.848456 4.739502 4.804519 4.473171 4.395515 4.012943 4.064342 4.845627 4.829967 0.000000 2.468042 3.761078 2.991316 5.131943 4.837762 3.312798 4.281712 1.107433 2.196918 2.811382 5.873521 5.382257 4.899973 5.424529 3.681518 3.170956 4.722710 5.121725 1.795839 0.000000 3.045254 3.790938 4.620531 5.029008 4.039637 5.298135 5.810509 2.189418 1.109088 2.180586 5.914305 5.379395 3.727077 4.415056 5.967094 4.991912 5.862656 6.739310 3.114547 2.562804 0.000000 3.051455 2.856759 4.459356 4.179876 3.099136 5.557219 5.797164 2.173245 1.107097 2.179446 4.843526 4.858126 3.226804 3.142673 6.162484 5.598380 5.985965 6.532338 2.521441 3.100814 1.780521 0.000000 5.077736 5.310732 6.287379 6.695832 5.601187 7.046267 7.702350 3.525825 2.201622 1.105730 7.334164 7.328729 5.580533 5.527160 7.436865 6.910983 7.989861 8.484220 3.856998 3.830866 2.523319 2.526691 0.000000 4.607554 4.721754 5.352033 6.214721 5.432304 6.167390 6.856720 2.819366 2.197056 1.105854 6.692507 6.925704 5.715490 5.389367 6.370897 6.268149 7.362471 7.486980 2.659335 3.161530 3.105586 2.538388 1.788491 0.000000 4.602898 5.342123 5.483180 6.818930 6.024795 5.928283 6.864212 2.828278 2.200209 1.106366 7.508117 7.304067 6.018668 6.225494 6.173543 5.725789 7.260079 7.664436 3.223425 2.626753 2.547384 3.106572 1.788693 1.786850 0.000000 1.2755388 0.8121908 0.5310835 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 21575 LenC2= 4241 LenP2D= 13998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.14D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -725.462709283416 -725.531450944506 -0.068741661089 -725.719616598520 -0.188165654014 -725.720893073258 -0.001276474738 -725.728018751765 -0.007125678506 -725.728171428781 -0.000152677016 -725.728181305225 -0.000009876444 -725.728182737662 -0.000001432438 -725.728235524717 -0.000052787055 -725.728235593444 -0.000000068726 -725.728235629911 -0.000000036467 -725.728235670431 -0.000000040520 -725.728235671880 -0.000000001450 -725.728235671919 -0.000000000039 -725.728235671925 -0.000000000005 -725.728235672 15 7.238734667028e+02 -3.006665604661e+03 9.064583559276e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418840. IVT= 77664 IEndB= 77664 NGot= 2818572288 MDV= 2772496189 LenX= 2772496189 LenY= 2772476704 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.41154060e-02 1.13425308e-01 5.01853641e-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 15 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020794886 0.024905868 0.074590308 0.011044903 -0.012518277 -0.052785119 -0.018774009 -0.008039470 -0.038399874 -0.007221921 -0.017193378 -0.003342072 0.009824833 -0.013634569 0.007394908 -0.006552514 0.017047578 -0.004686028 -0.020863707 -0.001021376 0.002987098 0.011634658 0.005450568 -0.003099866 0.004416264 0.000307571 0.000422310 0.005055324 0.002659135 0.001051177 -0.004333587 -0.003830262 -0.007702093 -0.008703734 -0.002118617 0.007578962 0.001051272 -0.000411830 0.011781684 0.009315919 -0.001426965 -0.002780529 0.000058754 0.007140464 -0.007000313 0.004906286 0.006650412 0.007786153 -0.000725358 -0.002108131 0.010873720 -0.008091524 -0.004468079 -0.003452604 -0.003971368 -0.002349445 -0.006570110 -0.002451436 0.005488385 0.004177992 -0.000328192 -0.001913197 0.007891099 -0.003458188 -0.007254195 -0.002644898 0.007739043 -0.000459682 0.000852940 -0.000076521 0.001584145 -0.007093174 -0.000290081 0.007513349 0.002168329 0.074590308 0.013973884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -725.757932126227 -725.757954743954 -0.000022617727 -725.757954615001 0.000000128953 -725.757954931938 -0.000000316936 -725.757954955362 -0.000000023424 -725.757954963789 -0.000000008427 -725.757954963812 -0.000000000023 -725.757954963818 -0.000000000006 -725.757954964 8 7.227740377003e+02 -2.959518506386e+03 8.837365947399e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418840. IVT= 77664 IEndB= 77664 NGot= 2818572288 MDV= 2772496189 LenX= 2772496189 LenY= 2772476704 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= 9591 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 O O O O O O O O O O O O O O O O O O O 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 -76.363591 -13.999545 -13.997686 -9.927793 -9.925613 -9.925100 -9.924434 -9.892641 -9.887701 -9.879366 -6.338802 -4.556847 -4.555494 -4.549476 -0.867806 -0.857546 -0.708325 -0.647778 -0.591908 -0.567335 -0.553926 -0.550236 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N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 12 H 1S 2S 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 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|12 H 1S|2S|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 0.74255 1.22679 0.96086 1.02115 1.02126 0.86517 1.82574 1.82520 1.83367 0.16768 0.16803 0.16557 0.49756 0.48764 0.59669 0.20780 0.19760 0.51282 1.16010 0.83007 0.88239 0.95262 0.92912 0.84411 1.04916 0.23948 0.10352 0.40874 1.16007 0.83010 0.88044 0.94950 0.85836 0.89973 1.07093 0.12077 0.20310 0.43037 1.17431 0.81436 0.75078 0.58929 0.87292 0.81779 0.94593 0.09451 0.13974 0.19496 1.17432 0.81436 0.74958 0.59503 0.88803 0.81771 0.92932 0.10188 0.15118 0.19781 1.17432 0.81438 0.74964 0.59307 0.84542 0.84705 0.94247 0.15983 0.08091 0.20782 1.17432 0.81437 0.75042 0.59343 0.80901 0.88299 0.94457 0.11304 0.11541 0.20765 1.17430 0.81420 0.71385 0.74969 0.85919 0.89225 0.92075 0.09755 0.20393 0.26603 1.17430 0.81431 0.72281 0.61091 0.83896 0.90395 0.90798 0.05059 0.16393 0.15377 1.17427 0.81436 0.72594 0.68233 0.89142 0.89457 0.91102 0.17993 0.18561 0.21223 0.51391 0.24129 0.51263 0.26471 0.51160 0.25671 0.51436 0.24101 0.51411 0.24034 0.51188 0.26005 0.51224 0.26127 0.51424 0.23969 0.50270 0.21159 0.50862 0.26256 0.51335 0.28959 0.51327 0.25972 0.51103 0.27401 0.51017 0.27406 0.51078 0.28319 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 P N N C C C C C C C H H H H H H H H H H H H H H H 0.676224 -0.399316 -0.403382 -0.394605 -0.419220 -0.414910 -0.405202 -0.691742 -0.341497 -0.671684 0.244796 0.222663 0.231692 0.244626 0.245542 0.228071 0.226494 0.246072 0.285716 0.228817 0.197062 0.227009 0.214963 0.215773 0.206038 0.00000 -1.64887188e-01 -3.07299201e-02 7.27922273e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4191 -0.0781 1.8502 1.8987 -64.0776 -63.8187 -73.2728 -0.3707 -0.5011 0.0288 2.9788 3.2377 -6.2165 -0.3707 -0.5011 0.0288 -21.3285 -16.5194 -13.8770 -8.0331 -9.1000 -5.2235 -2.9322 -5.6328 -5.7962 -0.3747 -1702.2115 -1098.0573 -188.9396 -68.8353 25.3053 -85.7625 27.5458 3.8443 4.7242 -462.7874 -313.8833 -208.8832 -2.0336 8.6883 -21.2691 0 -725.757955 9.728E-9 8.545E-6 2.2146517,2.4071431,-4.6217948,-0.2755961,-0.3725198,0.0213908 C01 [X(C7H15N2P1)] -0.1648872 -0.0307299 0.7279223 @ -0.000000590 0.000010947 -0.000008098 0.000004880 0.000004187 -0.000020185 -0.000017752 0.000020066 0.000044910 0.000002325 -0.000008572 0.000006890 -0.000004175 -0.000000521 0.000023183 0.000010578 -0.000012965 -0.000016347 0.000014426 -0.000001990 -0.000017278 -0.000005959 -0.000001866 -0.000002045 0.000002227 0.000006978 0.000001781 0.000000742 -0.000005009 -0.000000608 -0.000000012 -0.000003139 0.000003805 -0.000005124 -0.000001736 0.000001014 -0.000002488 -0.000001852 -0.000000497 -0.000003125 -0.000000721 -0.000001868 0.000002284 0.000002380 -0.000001801 0.000000563 0.000002398 -0.000000617 0.000000102 0.000001436 0.000001417 -0.000002035 -0.000001903 0.000001026 0.000002910 0.000000341 -0.000001367 -0.000002563 0.000000166 -0.000007985 -0.000001214 -0.000000874 -0.000000469 0.000001908 -0.000005039 0.000001032 0.000001122 -0.000001035 -0.000001546 0.000000560 -0.000001435 -0.000001928 0.000000407 -0.000000241 -0.000002420 143.06206099999997 AuxInfo=1/0/N:10,9,4,5,6,7,8,2,3,1/E:(3,4,5,6)(8,9)/rA:25PNNCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2s4;s3;s3s6;s1;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000160630 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H15N2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 143.06206099999997 0 1 AuxInfo=1/0/N:10,9,4,5,6,7,8,2,3,1/E:(3,4,5,6)(8,9)/rA:25PNNCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2s4;s3;s3s6;s1;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19551.inp" -scrdir="/scratch/" chk=000160630-Freq.chk nprocshared=8 mem=21GB #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 000160630 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 31 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 2 2 0 0 0 0 0 0 0 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 (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| 0.000148 0.000031 0.098402 0.034561 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.457931e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 627.2499086075 138 312 138 43 43 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 25 25 25 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 0 143.06206099999997 AuxInfo=1/0/N:10,9,4,5,6,7,8,2,3,1/E:(3,4,5,6)(8,9)/rA:25PNNCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2s4;s3;s3s6;s1;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.863428 0.000000 1.858574 2.740588 0.000000 2.864248 1.522540 3.473243 0.000000 2.866908 1.530085 4.122867 1.512556 0.000000 2.859728 4.185650 1.525792 4.822248 5.465328 0.000000 2.874879 3.719370 1.521427 3.892772 4.867721 1.514479 0.000000 1.899923 2.785209 2.776913 4.234863 3.836801 3.587379 4.193299 0.000000 2.877516 3.324759 4.211243 4.734839 3.837629 5.062264 5.570814 1.544406 0.000000 4.280584 4.665240 5.313123 6.131149 5.227121 6.030392 6.752296 2.560793 1.545441 0.000000 3.758774 2.206128 3.999704 1.094406 2.268831 5.394709 4.357552 4.948800 5.482940 6.766438 0.000000 2.939003 2.268831 3.454417 1.098835 2.243742 4.565659 3.469679 4.637432 5.256124 6.730859 1.848295 0.000000 2.938732 2.274247 4.489323 2.244034 1.098474 5.645214 5.128174 4.011033 3.836792 5.298591 3.166934 2.530816 0.000000 3.761614 2.213481 4.949948 2.267691 1.094607 6.364664 5.806827 4.351436 4.096530 5.296396 2.609535 3.165536 1.850786 0.000000 3.750347 4.930822 2.212622 5.644304 6.317951 1.094495 2.270205 4.087230 5.613230 6.366717 6.090573 5.481411 6.593420 7.140422 0.000000 2.937569 4.586976 2.274078 5.255608 5.703181 1.099181 2.242956 3.640529 4.972726 5.948543 5.986304 4.904787 5.675871 6.655335 1.849816 0.000000 2.958287 3.854133 2.266585 3.751706 4.709616 2.244442 1.098824 4.591739 5.805279 7.121997 4.350401 3.056754 4.783507 5.736766 3.166517 2.526537 0.000000 3.770295 4.237886 2.206501 4.230702 5.410835 2.268634 1.094537 4.982742 6.389614 7.512365 4.434227 3.856346 5.820592 6.267882 2.609677 3.163580 1.851050 0.000000 2.442265 2.765909 2.725956 4.246044 4.027070 3.718860 4.245645 1.105038 2.201645 2.848456 4.739502 4.804519 4.473171 4.395514 4.012942 4.064342 4.845627 4.829967 0.000000 2.468043 3.761078 2.991316 5.131944 4.837763 3.312798 4.281712 1.107433 2.196919 2.811382 5.873521 5.382258 4.899974 5.424529 3.681518 3.170956 4.722710 5.121725 1.795839 0.000000 3.045254 3.790938 4.620531 5.029008 4.039636 5.298135 5.810509 2.189418 1.109087 2.180586 5.914304 5.379395 3.727077 4.415055 5.967094 4.991912 5.862657 6.739310 3.114547 2.562804 0.000000 3.051456 2.856759 4.459356 4.179876 3.099136 5.557219 5.797165 2.173245 1.107098 2.179446 4.843526 4.858127 3.226805 3.142673 6.162485 5.598381 5.985966 6.532339 2.521442 3.100815 1.780520 0.000000 5.077736 5.310732 6.287379 6.695832 5.601187 7.046266 7.702350 3.525825 2.201622 1.105730 7.334165 7.328729 5.580534 5.527160 7.436864 6.910983 7.989862 8.484220 3.856998 3.830866 2.523319 2.526691 0.000000 4.607554 4.721755 5.352034 6.214722 5.432304 6.167390 6.856720 2.819367 2.197057 1.105854 6.692508 6.925705 5.715491 5.389368 6.370896 6.268149 7.362472 7.486980 2.659335 3.161530 3.105586 2.538389 1.788491 0.000000 4.602898 5.342123 5.483181 6.818930 6.024794 5.928283 6.864212 2.828278 2.200209 1.106366 7.508117 7.304068 6.018668 6.225493 6.173543 5.725789 7.260079 7.664436 3.223424 2.626753 2.547383 3.106572 1.788692 1.786850 0.000000 C7H15N2P 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 0 143.06206099999997 AuxInfo=1/0/N:10,9,4,5,6,7,8,2,3,1/E:(3,4,5,6)(8,9)/rA:25PNNCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2s4;s3;s3s6;s1;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2755388 0.8121908 0.5310836 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= 4465 NPrTT= 21575 LenC2= 4241 LenP2D= 13998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.14D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -725.500893768564 -725.535736825025 -0.034843056462 -725.729876300187 -0.194139475161 -725.736132903935 -0.006256603748 -725.757121720183 -0.020988816248 -725.757823450625 -0.000701730441 -725.757831363055 -0.000007912430 -725.757835716154 -0.000004353099 -725.757888354352 -0.000052638198 -725.757888136556 0.000000217796 -725.757888467082 -0.000000330526 -725.757888491601 -0.000000024519 -725.757888496290 -0.000000004689 -725.757888496363 -0.000000000074 -725.757888496354 0.000000000010 -725.757888496371 -0.000000000017 -725.757888496 16 7.227743792598e+02 -2.959519217528e+03 8.837370411642e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419072. IVT= 77896 IEndB= 77896 NGot= 2818572288 MDV= 2772495957 LenX= 2772495957 LenY= 2772476472 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348526. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.24D-15 1.28D-09 XBig12= 1.69D+02 6.07D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.24D-15 1.28D-09 XBig12= 2.93D+01 7.86D-01. 75 vectors produced by pass 2 Test12= 5.24D-15 1.28D-09 XBig12= 4.07D-02 3.42D-02. 75 vectors produced by pass 3 Test12= 5.24D-15 1.28D-09 XBig12= 7.67D-06 3.06D-04. 35 vectors produced by pass 4 Test12= 5.24D-15 1.28D-09 XBig12= 4.66D-10 2.54D-06. 3 vectors produced by pass 5 Test12= 5.24D-15 1.28D-09 XBig12= 2.34D-14 2.55D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 338 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.799 -3.033 127.666 -2.995 -0.673 83.049 207.446 -5.664 213.714 -8.191 -3.229 154.717 (Enter /mnt/data/applications/G09/g09/l716.exe) PT578.900S Tue Sep 5 15:37:47 2017 -76.36357 -13.99953 -13.99767 -9.92779 -9.92561 -9.92509 -9.92443 -9.89264 -9.88770 -9.87936 -6.33879 -4.55683 -4.55548 -4.54946 -0.86780 -0.85754 -0.70832 -0.64777 -0.59191 -0.56733 -0.55392 -0.55023 -0.52356 -0.49337 -0.44913 -0.42994 -0.41068 -0.40229 -0.38488 -0.35992 -0.33818 -0.33374 -0.33082 -0.32733 -0.31308 -0.29951 -0.28939 -0.28547 -0.26669 -0.26471 -0.25267 -0.19606 -0.16404 -0.01388 0.00284 0.05105 0.06092 0.07098 0.08328 0.08976 0.09426 0.10522 0.11528 0.12425 0.13401 0.13713 0.14886 0.16870 0.17700 0.18140 0.18627 0.19307 0.19633 0.21021 0.21119 0.21827 0.22964 0.23442 0.25635 0.26302 0.27555 0.28015 0.28532 0.29258 0.29299 0.30156 0.30899 0.32966 0.33657 0.34630 0.35626 0.36385 0.36973 0.38140 0.40948 0.41585 0.43550 0.43876 0.45181 0.49549 0.51123 0.53094 0.54862 0.56036 0.62641 0.65054 0.67862 0.75935 0.79248 0.81615 0.86079 0.88463 0.88854 0.90150 0.94330 0.97273 0.98250 1.00319 1.01665 1.04147 1.06644 1.09054 1.09095 1.10878 1.12809 1.17673 1.19370 1.20054 1.22663 1.24940 1.25942 1.31624 1.33191 1.42774 4.67818 4.79101 4.81461 6.45396 22.44090 22.45077 22.52672 22.59444 22.59977 22.63295 22.67087 31.46457 31.48796 166.85031 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 P N N C C C C C C C H H H H H H H H H H H H H H H 0.676401 -0.399294 -0.403488 -0.394534 -0.419294 -0.414734 -0.405240 -0.691710 -0.341509 -0.671606 0.244810 0.222619 0.231729 0.244583 0.245490 0.228044 0.226447 0.246068 0.285683 0.228775 0.197042 0.227007 0.214945 0.215749 0.206018 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 P N N C C C C C C C 0.676401 -0.399294 -0.403488 0.072895 0.057018 0.058799 0.067275 -0.177252 0.082540 -0.034894 0.00000 1.73908409e-01 6.88518854e-03 7.26554236e-01 1.34798921e+02 -3.03270642e+00 1.27665704e+02 -2.99482171e+00 -6.72729587e-01 8.30486155e+01 -15.7932 -11.9759 -11.2829 -0.0012 0.0020 0.0023 16.9133 31.4545 46.8777 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 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