Gaussian 09 GINC-KIMIK2069 CBGUSER 000278548 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.1418 0 1 AuxInfo=1/0/N:11,12,13,14,9,10,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:42NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s3;s4;s7;s7;s8;s8;s3;s4;s5;s5;s6;s6;s7;s8;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20392.inp" -scrdir="/scratch/" chk=000278548.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278548 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 3 23 4 24 5 9 15 6 10 16 7 17 18 8 19 20 11 12 21 13 14 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.4461 1.51 1.0328 1.51 1.0328 1.5435 1.5373 1.1321 1.5435 1.5373 1.1321 1.5451 1.1082 1.1064 1.5451 1.1082 1.1064 1.5346 1.5314 1.1213 1.5346 1.5314 1.1213 1.0934 1.0948 1.0976 1.0934 1.0948 1.0976 1.0943 1.0947 1.0969 1.0954 1.1053 1.0927 1.0943 1.0947 1.0969 1.0954 1.1053 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 3 1 1 4 1 1 1 5 5 9 2 2 2 6 6 10 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 11 11 12 6 6 6 13 13 14 3 3 3 25 25 26 4 4 4 28 28 29 7 7 7 31 31 32 7 7 7 34 34 35 8 8 8 37 37 38 8 8 8 40 40 41 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 23 23 4 24 24 5 9 15 9 15 15 6 10 16 10 16 16 7 17 18 17 18 18 8 19 20 19 20 20 11 12 21 12 21 21 13 14 22 14 22 22 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 109.2504 108.9526 108.8947 109.2503 108.9528 108.8945 107.6575 112.1519 108.1518 111.2649 109.717 107.8436 107.6581 112.1521 108.1519 111.2642 109.7164 107.8441 114.4847 109.9209 109.5312 108.5512 108.5244 105.4275 114.4849 109.9212 109.5301 108.5519 108.524 105.428 111.6723 111.7653 106.7491 110.9291 107.6687 107.8018 111.6716 111.7658 106.7489 110.9289 107.669 107.8021 112.4984 111.1825 110.5368 107.4521 107.8133 107.1283 112.4982 111.1828 110.5365 107.4522 107.8132 107.1284 111.4756 111.1953 111.5656 107.6916 107.4564 107.239 111.1795 111.3956 111.7679 106.0404 108.2326 107.9809 111.4756 111.1952 111.5654 107.6916 107.4568 107.239 111.1795 111.3954 111.7679 106.0397 108.2332 107.9811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3 3 23 23 2 2 2 23 23 23 1 1 1 24 24 24 1 1 1 9 9 9 15 15 15 1 1 1 5 5 5 15 15 15 2 2 2 10 10 10 16 16 16 2 2 2 6 6 6 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 12 12 12 21 21 21 5 5 5 11 11 11 21 21 21 6 6 6 14 14 14 22 22 22 6 6 6 13 13 13 22 22 22 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 4 24 4 24 5 9 15 5 9 15 6 10 16 6 10 16 7 17 18 7 17 18 7 17 18 25 26 27 25 26 27 25 26 27 8 19 20 8 19 20 8 19 20 28 29 30 28 29 30 28 29 30 11 12 21 11 12 21 11 12 21 13 14 22 13 14 22 13 14 22 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 95.7667 -145.3785 -145.3783 -26.5236 -155.4428 81.8368 -36.9557 85.6663 -37.0541 -155.8466 -155.4511 81.829 -36.9644 85.6579 -37.0621 -155.8554 97.0316 -25.4399 -140.8302 -139.7041 97.8243 -17.566 -20.4448 -142.9164 101.6933 63.5418 -175.8849 -57.0386 -57.1131 63.4602 -177.6935 -177.4841 -56.9108 61.9355 97.0173 -25.4555 -140.8458 -139.7183 97.809 -17.5814 -20.4592 -142.932 101.6777 63.5441 -175.8822 -57.0358 -57.1112 63.4624 -177.6912 -177.4813 -56.9077 61.9388 61.1856 -63.743 178.6155 -175.6024 59.469 -58.1725 -61.4995 173.5719 55.9304 61.191 -63.7372 178.6208 -175.596 59.4758 -58.1662 -61.4924 173.5794 55.9374 54.7414 174.9282 -65.3987 -179.866 -59.6792 59.9939 -62.1331 58.0537 177.7268 -57.346 60.6931 -178.4121 177.3136 -64.6472 56.2475 59.6618 177.701 -61.4043 54.7531 174.9398 -65.3873 -179.8543 -59.6676 60.0052 -62.121 58.0656 177.7385 -57.3316 60.7066 -178.3984 177.3287 -64.6331 56.2618 59.6765 177.7147 -61.3903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 252 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 42 42 42 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= 9870 NPrTT= 47964 LenC2= 9443 LenP2D= 30944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.27D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00234 0.00260 0.00272 0.00297 0.00305 0.00328 0.00367 0.00410 0.00459 0.00486 0.00579 0.00881 0.01591 0.02198 0.03115 0.03362 0.03523 0.03573 0.03945 0.04100 0.04433 0.04643 0.04673 0.04738 0.04789 0.04912 0.04985 0.05250 0.05392 0.05444 0.05463 0.05471 0.05487 0.05517 0.05546 0.05554 0.05566 0.05582 0.05650 0.05726 0.05938 0.06011 0.09186 0.09479 0.11569 0.12383 0.12653 0.12879 0.14242 0.14860 0.15602 0.15726 0.15860 0.15972 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16020 0.16022 0.16062 0.16091 0.16174 0.16555 0.16917 0.17280 0.17398 0.17684 0.17725 0.17987 0.19556 0.19918 0.21497 0.23144 0.24821 0.25813 0.27033 0.28008 0.28664 0.28840 0.28968 0.29083 0.29229 0.29330 0.29567 0.30403 0.31189 0.31414 0.31681 0.31764 0.32331 0.32608 0.32784 0.32808 0.33041 0.33066 0.33554 0.33625 0.33839 0.33978 0.34048 0.34134 0.34211 0.34258 0.34266 0.34279 0.34315 0.34323 0.34354 0.34427 0.34516 0.34568 0.34817 0.35519 0.41783 0.42401 0.43952 RFO step: Lambda=-5.01807267D-08. 1 2 3 0.00227712 0.00000185 0.00000000 0.00000093 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.71772 2.81470 1.95946 2.81471 1.95946 2.92953 2.93405 2.08892 2.92955 2.93406 2.08891 2.94855 2.10225 2.09663 2.94861 2.10225 2.09662 2.92376 2.92729 2.10164 2.92374 2.92725 2.10164 2.09455 2.09052 2.08889 2.09455 2.09052 2.08888 2.09165 2.09038 2.08868 2.09293 2.08542 2.09185 2.09165 2.09038 2.08869 2.09294 2.08539 2.09186 1.98283 1.99095 1.94158 1.98297 1.99106 1.94182 1.92431 1.97348 1.84259 1.92737 1.90741 1.88556 1.92428 1.97353 1.84259 1.92736 1.90750 1.88548 2.05994 1.90175 1.85361 1.90051 1.88993 1.84636 2.06018 1.90162 1.85367 1.90027 1.88999 1.84638 1.95930 1.97757 1.84469 1.93210 1.87572 1.86696 1.95944 1.97759 1.84463 1.93212 1.87561 1.86694 1.93659 1.93934 1.92821 1.88107 1.89753 1.87925 1.93668 1.93928 1.92820 1.88107 1.89753 1.87924 1.94791 1.93085 1.92918 1.88245 1.88990 1.88142 1.94031 1.92299 1.93129 1.89229 1.87907 1.89653 1.94789 1.93081 1.92942 1.88244 1.88984 1.88129 1.94027 1.92296 1.93134 1.89219 1.87907 1.89666 2.49156 -1.54082 -1.54139 0.70943 -3.03339 1.08267 -0.97520 0.97468 -1.19245 3.03286 -3.03473 1.08134 -0.97646 0.97284 -1.19428 3.03112 1.07957 -1.09861 -3.08032 -3.01014 1.09487 -0.88685 -0.93827 -3.11645 1.18502 1.14329 -3.04734 -0.96259 -1.02216 1.07039 -3.12805 -3.10730 -1.01474 1.07001 1.07812 -1.09979 -3.08150 -3.01156 1.09371 -0.88799 -0.93975 -3.11766 1.18382 1.14336 -3.04726 -0.96258 -1.02208 1.07050 -3.12801 -3.10726 -1.01468 1.06999 0.77616 -1.42846 2.81591 2.95495 0.75033 -1.28849 -1.32845 2.75011 0.71130 0.77704 -1.42772 2.81670 2.95562 0.75085 -1.28791 -1.32786 2.75056 0.71179 0.90753 3.00367 -1.19691 3.13652 -1.05053 1.03208 -1.11356 0.98258 3.06519 -0.95614 1.14214 -3.04331 3.10808 -1.07683 1.02091 1.06956 -3.11535 -1.01761 0.90726 3.00335 -1.19725 3.13639 -1.05070 1.03188 -1.11376 0.98234 3.06492 -0.95622 1.14188 -3.04340 3.10779 -1.07730 1.02061 1.06940 -3.11569 -1.01778 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 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 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 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0.00140 -0.00031 -0.00003 0.00005 -0.00031 -0.00002 0.00006 -0.00040 -0.00011 -0.00003 0.00018 0.00024 0.00025 0.00020 0.00026 0.00027 0.00001 0.00007 0.00008 0.00122 0.00112 0.00123 0.00121 0.00111 0.00122 0.00099 0.00089 0.00101 0.00004 0.00010 0.00013 0.00004 0.00010 0.00013 0.00001 0.00007 0.00010 0.00033 0.00017 0.00026 -0.00005 -0.00021 -0.00012 -0.00011 -0.00027 -0.00017 0.00008 -0.00010 -0.00001 0.00005 -0.00012 -0.00004 0.00002 -0.00015 -0.00007 0.00017 0.00021 0.00022 0.00024 0.00028 0.00029 0.00007 0.00011 0.00012 -0.00067 -0.00072 -0.00072 -0.00089 -0.00093 -0.00094 -0.00066 -0.00071 -0.00071 0.00038 0.00043 0.00048 0.00049 0.00055 0.00060 0.00034 0.00040 0.00045 -0.00032 -0.00019 -0.00032 -0.00049 -0.00035 -0.00048 -0.00032 -0.00018 -0.00031 -0.00013 -0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00012 -0.00008 0.00000 0.00010 -0.00003 0.00019 -0.00003 -0.00001 0.00007 -0.00001 -0.00003 0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00003 0.00003 0.00001 0.00004 0.00003 0.00001 0.00003 0.00004 0.00003 0.00006 0.00001 0.00002 0.00004 0.00004 0.00003 0.00006 0.00003 0.00003 0.00001 -0.00002 0.00023 0.00014 0.00004 0.00024 0.00010 0.00001 -0.00004 -0.00011 0.00012 0.00017 -0.00016 0.00004 -0.00002 0.00002 0.00006 0.00008 -0.00018 0.00002 -0.00025 0.00017 -0.00003 0.00013 -0.00003 -0.00011 -0.00013 0.00002 0.00021 0.00002 0.00000 0.00015 -0.00007 0.00007 0.00007 -0.00019 -0.00005 0.00002 -0.00002 0.00007 0.00010 -0.00015 -0.00004 -0.00001 0.00003 0.00002 0.00002 -0.00005 -0.00002 -0.00004 0.00005 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00007 0.00003 -0.00001 -0.00004 -0.00004 -0.00007 0.00003 0.00004 -0.00003 0.00005 -0.00001 -0.00002 0.00011 -0.00006 -0.00001 -0.00005 0.00002 -0.00003 0.00004 -0.00001 0.00007 0.00002 -0.00009 0.00016 0.00056 0.00056 0.00096 -0.00028 -0.00041 -0.00013 -0.00071 -0.00084 -0.00056 0.00215 0.00207 0.00228 0.00169 0.00160 0.00182 -0.00076 -0.00051 -0.00045 -0.00072 -0.00047 -0.00041 -0.00074 -0.00049 -0.00043 0.00026 0.00030 0.00031 0.00019 0.00023 0.00024 0.00001 0.00004 0.00006 0.00134 0.00126 0.00131 0.00139 0.00130 0.00135 0.00125 0.00117 0.00122 0.00000 0.00005 0.00007 -0.00008 -0.00003 0.00000 -0.00010 -0.00005 -0.00003 -0.00009 -0.00026 -0.00020 -0.00045 -0.00062 -0.00056 -0.00043 -0.00060 -0.00054 0.00002 -0.00012 -0.00010 -0.00006 -0.00020 -0.00018 0.00006 -0.00008 -0.00006 -0.00004 -0.00001 0.00000 0.00004 0.00007 0.00008 -0.00009 -0.00006 -0.00006 -0.00082 -0.00088 -0.00086 -0.00102 -0.00109 -0.00106 -0.00080 -0.00087 -0.00084 0.00031 0.00036 0.00042 0.00038 0.00043 0.00049 0.00030 0.00035 0.00041 -0.00042 -0.00032 -0.00041 -0.00051 -0.00042 -0.00051 -0.00037 -0.00027 -0.00036 2.71759 2.81468 1.95947 2.81467 1.95945 2.92954 2.93416 2.08884 2.92955 2.93416 2.08887 2.94874 2.10221 2.09662 2.94867 2.10224 2.09659 2.92377 2.92729 2.10161 2.92374 2.92727 2.10161 2.09459 2.09053 2.08892 2.09457 2.09053 2.08890 2.09169 2.09041 2.08874 2.09294 2.08544 2.09188 2.09169 2.09041 2.08875 2.09297 2.08542 2.09187 1.98281 1.99117 1.94172 1.98301 1.99129 1.94192 1.92432 1.97344 1.84249 1.92749 1.90758 1.88540 1.92431 1.97351 1.84261 1.92741 1.90758 1.88530 2.05996 1.90150 1.85377 1.90049 1.89006 1.84633 2.06006 1.90149 1.85368 1.90047 1.89001 1.84638 1.95945 1.97750 1.84477 1.93217 1.87552 1.86690 1.95947 1.97756 1.84470 1.93222 1.87546 1.86690 1.93659 1.93937 1.92823 1.88109 1.89748 1.87924 1.93664 1.93933 1.92819 1.88110 1.89750 1.87924 1.94790 1.93092 1.92921 1.88244 1.88986 1.88137 1.94024 1.92302 1.93133 1.89226 1.87912 1.89652 1.94787 1.93093 1.92936 1.88243 1.88979 1.88131 1.94024 1.92300 1.93133 1.89226 1.87909 1.89657 2.49172 -1.54025 -1.54083 0.71039 -3.03367 1.08226 -0.97533 0.97397 -1.19329 3.03230 -3.03258 1.08340 -0.97418 0.97453 -1.19267 3.03293 1.07881 -1.09913 -3.08077 -3.01086 1.09439 -0.88725 -0.93901 -3.11694 1.18460 1.14355 -3.04704 -0.96228 -1.02197 1.07062 -3.12781 -3.10729 -1.01469 1.07006 1.07946 -1.09854 -3.08019 -3.01018 1.09502 -0.88664 -0.93850 -3.11649 1.18504 1.14336 -3.04721 -0.96251 -1.02215 1.07046 -3.12802 -3.10735 -1.01474 1.06997 0.77607 -1.42872 2.81570 2.95450 0.74971 -1.28905 -1.32888 2.74952 0.71075 0.77706 -1.42785 2.81659 2.95556 0.75065 -1.28809 -1.32780 2.75047 0.71173 0.90748 3.00365 -1.19691 3.13656 -1.05046 1.03216 -1.11365 0.98252 3.06514 -0.95696 1.14125 -3.04417 3.10706 -1.07792 1.01985 1.06876 -3.11622 -1.01845 0.90756 3.00371 -1.19684 3.13677 -1.05027 1.03237 -1.11346 0.98268 3.06532 -0.95664 1.14156 -3.04380 3.10727 -1.07772 1.02010 1.06903 -3.11596 -1.01814 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000009 0.007775 0.002277 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.709502e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 3 23 4 24 5 9 15 6 10 16 7 17 18 8 19 20 11 12 21 13 14 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.4382 1.4895 1.0369 1.4895 1.0369 1.5502 1.5526 1.1054 1.5503 1.5526 1.1054 1.5603 1.1125 1.1095 1.5603 1.1125 1.1095 1.5472 1.5491 1.1121 1.5472 1.549 1.1121 1.1084 1.1063 1.1054 1.1084 1.1063 1.1054 1.1069 1.1062 1.1053 1.1075 1.1036 1.107 1.1069 1.1062 1.1053 1.1075 1.1035 1.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 3 1 1 4 1 1 1 5 5 9 2 2 2 6 6 10 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 11 11 12 6 6 6 13 13 14 3 3 3 25 25 26 4 4 4 28 28 29 7 7 7 31 31 32 7 7 7 34 34 35 8 8 8 37 37 38 8 8 8 40 40 41 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 23 23 4 24 24 5 9 15 9 15 15 6 10 16 10 16 16 7 17 18 17 18 18 8 19 20 19 20 20 11 12 21 12 21 21 13 14 22 14 22 22 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 113.608 114.0728 111.2442 113.6157 114.0791 111.2579 110.2548 113.072 105.5727 110.4304 109.2865 108.0346 110.253 113.0749 105.5725 110.4294 109.2917 108.0298 118.0259 108.9623 106.2038 108.8914 108.2852 105.7886 118.0394 108.9548 106.2073 108.8772 108.2884 105.7896 112.2598 113.3063 105.6931 110.7014 107.4707 106.9688 112.2678 113.3073 105.6893 110.7021 107.4646 106.9678 110.9585 111.1163 110.4784 107.7773 108.7202 107.6732 110.9635 111.1123 110.4779 107.7773 108.7202 107.6724 111.6068 110.6298 110.5336 107.8564 108.2835 107.7974 111.1716 110.1793 110.6546 108.4202 107.663 108.6632 111.6058 110.6274 110.5477 107.8561 108.2799 107.7899 111.1692 110.1776 110.6574 108.4143 107.663 108.6705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3 3 23 23 2 2 2 23 23 23 1 1 1 24 24 24 1 1 1 9 9 9 15 15 15 1 1 1 5 5 5 15 15 15 2 2 2 10 10 10 16 16 16 2 2 2 6 6 6 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 12 12 12 21 21 21 5 5 5 11 11 11 21 21 21 6 6 6 14 14 14 22 22 22 6 6 6 13 13 13 22 22 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 4 24 4 24 5 9 15 5 9 15 6 10 16 6 10 16 7 17 18 7 17 18 7 17 18 25 26 27 25 26 27 25 26 27 8 19 20 8 19 20 8 19 20 28 29 30 28 29 30 28 29 30 11 12 21 11 12 21 11 12 21 13 14 22 13 14 22 13 14 22 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 142.7556 -88.2823 -88.315 40.6471 -173.8004 62.0323 -55.875 55.8448 -68.3226 173.7701 -173.8774 61.9559 -55.9469 55.7397 -68.427 173.6701 61.8548 -62.9458 -176.4896 -172.4681 62.7312 -50.8125 -53.7588 -178.5594 67.8968 65.5056 -174.5997 -55.1526 -58.5657 61.3291 -179.2238 -178.0349 -58.1402 61.3069 61.7715 -63.0136 -176.5568 -172.5497 62.6652 -50.8781 -53.8438 -178.6289 67.8279 65.5095 -174.595 -55.1517 -58.5607 61.3348 -179.2219 -178.0327 -58.1372 61.3061 44.4706 -81.8448 161.3396 169.3062 42.9908 -73.8248 -76.1148 157.5699 40.7542 44.5213 -81.8026 161.3848 169.3447 43.0207 -73.7918 -76.0807 157.5954 40.7828 51.9974 172.0974 -68.5779 179.7092 -60.1908 59.1339 -63.8022 56.2978 175.6225 -54.7828 65.4396 -174.3689 178.0798 -61.6978 58.4937 61.2812 -178.4964 -58.3049 51.982 172.0793 -68.5976 179.7021 -60.2006 59.1225 -63.8136 56.2837 175.6068 -54.7873 65.425 -174.3737 178.063 -61.7247 58.4767 61.2718 -178.5159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:11,12,13,14,9,10,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:42NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s3;s4;s7;s7;s8;s8;s3;s4;s5;s5;s6;s6;s7;s8;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.446073 0.000000 1.510012 2.410624 0.000000 2.410616 1.510005 3.230348 0.000000 2.465062 3.702243 1.543518 4.243599 0.000000 3.702273 2.465062 4.243704 1.543515 5.433458 0.000000 3.394516 4.392778 2.597436 4.415042 1.545112 5.524520 0.000000 4.392747 3.394370 4.415063 2.597434 5.524521 1.545111 5.379038 0.000000 2.528663 3.150525 1.537329 4.327139 2.543036 5.072282 3.823402 5.182869 0.000000 3.150435 2.528658 4.327050 1.537327 5.072044 2.543021 5.182803 3.823474 5.489318 0.000000 4.232763 4.912457 3.105982 4.843423 2.548302 5.586494 1.534640 5.018345 4.064158 5.892469 0.000000 3.302073 4.067803 3.131395 3.644176 2.547057 4.834064 1.531436 4.882859 4.622146 4.101189 2.525759 0.000000 4.912433 4.232650 4.843318 3.106021 5.586350 2.548289 5.018197 1.534638 5.892364 4.064367 4.575512 4.320751 0.000000 4.067708 3.301798 3.644209 3.131343 4.834185 2.547059 4.882995 1.531430 4.101194 4.622125 4.321019 4.840432 2.525750 0.000000 2.151045 2.479320 1.132124 2.901840 2.200738 3.632279 2.624542 3.485759 2.170646 4.231617 2.638328 3.014336 3.855809 2.645763 0.000000 2.479368 2.151043 2.901834 1.132128 3.632165 2.200729 3.485722 2.624580 4.231662 2.170653 3.855935 2.645668 2.638351 3.014404 2.403855 0.000000 2.471564 3.886290 2.185471 4.470367 1.108230 5.836156 2.169128 6.175943 3.112613 4.992434 3.492733 2.772628 6.241153 5.651186 3.049135 3.982018 0.000000 3.332851 4.537979 2.179110 5.225901 1.106425 6.312516 2.167447 6.277285 2.529243 6.134258 2.788347 3.487493 6.389186 5.376193 2.818218 4.639808 1.762022 0.000000 3.886407 2.471644 4.470670 2.185467 5.836356 1.108224 6.176111 2.169130 4.992932 3.112470 6.241451 5.651203 3.492720 2.772696 3.982334 3.049187 6.220217 6.628569 0.000000 4.537998 3.332919 5.225943 2.179094 6.312389 1.106427 6.277121 2.167441 6.134484 2.529250 6.389189 5.375884 2.788268 3.487497 4.639839 2.818093 6.628223 7.252782 1.762024 0.000000 4.271598 5.398607 3.525891 5.437103 2.154850 6.605374 1.121340 6.471783 4.600513 6.050733 2.158037 2.157016 6.009339 5.982640 3.701879 4.508411 2.449307 2.432879 7.271507 7.313780 0.000000 5.398576 4.271463 5.437152 3.525888 6.605402 2.154846 6.471788 1.121340 6.050849 4.600579 6.009494 5.982486 2.158040 2.157015 4.508478 3.701909 7.271361 7.313991 2.449267 2.432917 7.560826 0.000000 1.032796 2.031730 2.087307 3.236312 2.872144 4.472152 4.070902 5.279296 2.576407 3.743080 5.010470 4.116031 5.908180 4.890631 2.976233 3.471663 2.605907 3.545646 4.468002 5.276814 4.803357 6.225428 0.000000 2.031732 1.032794 3.236320 2.087297 4.472150 2.872069 5.279381 4.070685 3.743156 2.576444 5.908223 4.890824 5.010359 4.115642 3.471607 2.976250 4.467942 5.276781 2.605791 3.545722 6.225523 4.803123 2.163868 0.000000 2.844949 3.688729 2.201248 4.986885 2.799920 5.875738 4.282135 6.157812 1.093448 5.950778 4.772789 5.118360 6.863445 5.154615 3.107956 4.961793 3.034002 2.620458 5.741916 6.895879 4.878248 7.034254 2.495999 4.070761 0.000000 3.479580 4.060714 2.185923 5.079736 2.830657 5.688223 3.909975 5.515261 1.094792 6.346088 3.809120 4.959509 6.134521 4.239899 2.489951 4.828426 3.613607 2.469335 5.654390 6.776003 4.605412 6.338082 3.632546 4.743171 1.764153 0.000000 2.767123 2.877911 2.179893 4.160971 3.498741 4.645114 4.673664 4.815356 1.097581 5.385701 4.797111 5.269878 5.778977 3.725903 2.514990 4.305891 4.025108 3.610505 4.352732 5.719259 5.551864 5.550516 2.789595 3.336986 1.770481 1.763813 0.000000 3.688643 2.844961 4.986827 2.201243 5.875540 2.799884 6.157772 4.282153 5.950826 1.093448 6.863544 5.154643 4.772961 5.118259 4.961763 3.107959 5.741482 6.895680 3.033773 2.620541 7.034170 4.878260 4.070674 2.496040 6.340336 6.877892 5.687256 0.000000 4.060626 3.479573 5.079639 2.185923 5.687939 2.830661 5.515135 3.910149 6.346085 1.094790 6.134640 4.239769 3.809457 4.959607 4.828390 2.489942 5.653805 6.775755 3.613470 2.469289 6.337884 4.605588 4.743095 3.632576 6.877832 7.119871 6.282698 1.764153 0.000000 2.877765 2.767094 4.160800 2.179887 4.644792 3.498726 4.815293 4.673728 5.385583 1.097582 5.779068 3.726014 4.797329 5.269838 4.305785 2.515015 4.352136 5.718894 4.024984 3.610504 5.550400 5.551922 3.336866 2.789643 5.687084 6.282570 5.457308 1.770480 1.763814 0.000000 4.743190 5.497616 3.403291 5.657398 2.773085 6.356519 2.186831 5.733983 3.978083 6.783965 1.094292 3.486845 5.443512 4.798513 3.080261 4.758744 3.770321 2.562741 6.891013 7.239373 2.517899 6.671640 5.385199 6.471013 4.616538 3.459968 4.785540 7.704112 7.115870 6.647390 0.000000 5.123941 5.728952 4.130337 5.419266 3.504024 6.081729 2.183627 5.392379 5.152157 6.361752 1.094688 2.784159 4.650057 4.881045 3.582517 4.342318 4.326925 3.763970 6.853897 6.762988 2.487091 6.329645 5.951985 6.730326 5.861751 4.879718 5.850710 7.388870 6.425729 6.271673 1.767453 0.000000 3.927650 4.307119 2.830381 4.183590 2.859201 4.707696 2.189921 4.006998 3.758691 5.403860 1.096888 2.793168 3.689961 3.245506 2.012935 3.260587 3.869119 3.234408 5.332402 5.550054 3.090360 4.963929 4.795709 5.335400 4.648655 3.550446 4.274848 6.320127 5.656201 5.481675 1.766572 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6.231446 4.312570 5.447247 1.108387 6.557724 5.566812 5.109948 4.923922 5.340056 3.098527 5.791130 6.859547 2.588640 2.977349 7.265029 4.886385 3.286251 2.752279 5.438262 6.535005 5.140855 0.000000 3.998461 3.490582 5.441568 2.207225 6.245651 2.819283 6.176650 4.256500 6.348425 1.106255 6.222888 5.348768 4.640087 5.333915 5.616253 2.506707 6.353463 7.281490 3.197226 2.467089 7.221891 4.730503 4.046075 3.853598 6.535098 7.365123 6.136184 1.789150 0.000000 2.693138 2.773918 4.159179 2.198505 4.743814 3.513405 4.773034 4.842592 5.107267 1.105387 5.171620 3.895093 5.119242 5.549083 4.598102 2.517371 4.691415 5.822748 3.802542 3.690677 5.771725 5.614838 2.463772 3.185378 5.140648 6.135768 5.140529 1.799124 1.785532 0.000000 4.061717 4.914376 3.201416 5.543471 2.792051 6.634382 2.209099 6.485828 4.378048 6.452119 1.106854 3.521760 5.568862 6.525714 2.615278 4.876240 3.850126 2.743253 7.375474 7.267462 2.541339 7.510877 4.762867 5.761300 5.128480 4.282751 5.011904 7.261524 7.044396 6.026900 0.000000 4.480647 5.412344 4.143350 5.647798 3.536816 6.871066 2.196227 6.966651 5.578026 6.254910 1.106181 2.802282 5.953937 7.369727 3.764474 4.803993 4.363818 3.872561 7.716488 7.271290 2.476875 7.931006 5.035600 6.366929 6.168565 5.724703 6.214512 7.203424 6.636663 5.692630 1.788751 0.000000 3.008782 3.716450 2.838133 3.998168 2.906036 5.163165 2.194326 5.237203 4.318507 4.837779 1.105281 2.791901 4.353865 5.609372 2.306657 3.208542 3.834898 3.467275 5.988194 5.667819 3.087654 6.242274 3.782691 4.697254 5.029879 4.654399 4.747737 5.747182 5.323812 4.468838 1.792866 1.786809 0.000000 3.564988 4.921449 3.808127 5.328940 2.828334 6.876250 2.205773 7.676535 4.963668 5.101438 3.518376 1.107533 7.372172 7.985548 4.446539 5.068990 2.488438 3.706683 7.314802 7.313313 2.512321 8.695725 3.207083 5.512779 4.831773 5.519672 5.775736 5.699448 5.709480 4.085616 4.383587 3.812491 3.820447 0.000000 2.556572 3.674463 3.207178 3.786207 2.894820 5.314318 2.190157 6.086808 4.629692 3.730327 2.807111 1.103554 5.706324 6.596254 3.568475 3.357944 3.060687 3.936262 5.904487 5.677324 3.080456 7.067313 2.581921 4.465419 4.800772 5.327374 5.185808 4.547670 4.252578 2.855712 3.822405 3.175674 2.598429 1.793562 0.000000 4.194913 5.381961 4.419687 5.483098 3.552191 6.968099 2.198774 7.609039 5.847417 5.425811 2.789817 1.106958 6.979472 8.140226 4.652132 4.878268 3.735470 4.326858 7.641283 7.253876 2.484497 8.575821 4.220283 6.202953 6.014692 6.312403 6.575541 6.278408 5.784845 4.520787 3.814791 2.588734 3.127700 1.787725 1.795833 0.000000 4.915970 4.061729 5.544401 3.202403 6.635407 2.792093 6.486534 2.209077 6.452761 4.379821 5.568908 6.526552 1.106853 3.521739 4.876731 2.617009 7.376294 7.268713 3.850029 2.743002 7.511426 2.541300 5.763276 4.761738 7.262383 7.044778 6.027381 5.129831 4.285007 5.013896 5.884426 5.941191 4.484171 7.412116 5.658657 6.837533 0.000000 5.413893 4.480428 5.649070 4.144194 6.872626 3.536888 6.967876 2.196188 6.255489 5.579217 5.954557 7.370977 1.106180 2.802321 4.805291 3.766436 7.717803 7.273190 4.363699 3.872411 7.932098 2.476645 6.368250 5.033350 7.204006 6.637167 5.692799 6.169154 5.726383 6.215955 5.941808 6.469103 4.970948 8.258132 6.630719 7.793422 1.788747 0.000000 3.718518 3.009080 3.999523 2.839468 5.164614 2.906567 5.238158 2.194502 4.838603 4.320186 4.353832 5.610565 1.105287 2.792024 3.209490 2.308952 5.989557 5.669402 3.835530 3.467453 6.243017 3.087711 4.699394 3.781489 5.748215 5.324317 4.469385 5.031158 4.656326 4.749608 4.483954 4.970219 3.327958 6.478831 4.882467 6.099356 1.792830 1.786729 0.000000 4.920748 3.564121 5.329007 3.807762 6.876278 2.828357 7.676242 2.205731 5.101665 4.962619 7.371155 7.985356 3.518345 1.107538 5.069587 4.447003 7.314583 7.313670 2.488392 3.706897 8.695460 2.512196 5.510535 3.203646 5.699226 5.710232 4.085905 4.830119 5.518974 5.774634 7.411153 8.256777 6.477413 8.469743 7.162633 8.802562 4.383533 3.812420 3.820666 0.000000 3.673973 2.555263 3.786336 3.206772 5.314532 2.894695 6.086636 2.190110 3.730304 4.628788 5.705390 6.596185 2.807294 1.103540 3.358645 3.569058 5.904509 5.677885 3.060688 3.936154 7.067149 3.080413 4.463678 2.577783 4.547268 4.253034 2.855488 4.799347 5.326859 5.184856 5.657760 6.629460 4.881114 7.162766 5.896824 7.408429 3.822491 3.176078 2.598791 1.793489 0.000000 5.381818 4.193858 5.483319 4.419658 6.968496 3.552254 7.609085 2.198802 5.425564 5.847079 6.978822 8.140375 2.789721 1.106966 4.879031 4.653162 7.641460 7.254631 3.735427 4.327029 8.575822 2.484579 6.201615 4.216481 6.277817 5.784957 4.520213 6.013708 6.312580 6.575188 6.836890 7.792366 6.098486 8.802874 7.408649 8.848880 3.814756 2.588683 3.127527 1.787735 1.795910 0.000000 0.8483215 0.3376918 0.3209386 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= 195 195 195 195 195 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 9870 NPrTT= 47964 LenC2= 9249 LenP2D= 29688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.32D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 193 194 194 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -582.246875792347 -582.382445872935 -0.135570080588 -582.686252924323 -0.303807051388 -582.687473804215 -0.001220879892 -582.689993846188 -0.002520041973 -582.690033747932 -0.000039901744 -582.690038077646 -0.000004329714 -582.690358166207 -0.000320088561 -582.690358825730 -0.000000659523 -582.690358827807 -0.000000002077 -582.690358849707 -0.000000021900 -582.690358850651 -0.000000000943 -582.690358850717 -0.000000000067 -582.690358850728 -0.000000000010 -582.690358851 14 5.799661682383e+02 -3.442642930225e+03 1.235033044884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329293. IVT= 136234 IEndB= 136234 NGot= 402653184 MDV= 216146480 LenX= 216146480 LenY= 216107623 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.61229788e-04 3.84481633e-01 8.01792372e-04 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019140009 -0.006056991 -0.001073419 0.019126464 -0.006111519 0.001051270 -0.004698637 0.001089339 -0.001493736 0.004682113 0.001057583 0.001488768 -0.007047971 -0.000985730 0.001385298 0.007041442 -0.001007654 -0.001403145 -0.009832041 -0.000987786 -0.002709488 0.009834369 -0.001018704 0.002714716 0.008829678 -0.003461824 0.002862568 -0.008841404 -0.003416046 -0.002883440 -0.000989323 -0.000991245 0.000399650 0.003837960 0.003020120 -0.001936225 0.000996346 -0.000988493 -0.000398418 -0.003831088 0.003027129 0.001948142 -0.012886753 0.018796923 -0.005835583 0.012950441 0.018731959 0.005922600 0.002749160 0.001550904 -0.000148813 -0.000491189 -0.001740731 0.002306372 -0.002740846 0.001560819 0.000162801 0.000487090 -0.001732368 -0.002312089 0.005206853 0.000608378 0.001564648 -0.005205467 0.000630688 -0.001561892 -0.002290539 0.000427881 -0.000244004 0.002291113 0.000418738 0.000242791 -0.007071243 0.006355422 -0.002513769 -0.003192219 -0.005131992 0.004935547 0.005966334 0.002026979 0.000474896 0.007091779 0.006319298 0.002545744 0.003174559 -0.005121134 -0.004957398 -0.005958893 0.002049437 -0.000466899 -0.004808796 -0.000336782 0.006581666 -0.000358086 -0.006313052 -0.003803475 0.005429889 -0.000633067 0.001277640 -0.002096617 0.004733927 -0.003909051 -0.006488225 -0.003227406 -0.000985500 -0.000769137 -0.008654342 -0.003766401 0.004808842 -0.000327817 -0.006585077 0.000338518 -0.006328712 0.003777777 -0.005436752 -0.000615668 -0.001286416 0.002107653 0.004711343 0.003921895 0.006478849 -0.003256022 0.000975882 0.000745784 -0.008671783 0.003733567 0.019140009 0.005430667 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -582.718154922035 -582.718169710641 -0.000014788606 -582.718169500467 0.000000210174 -582.718169814554 -0.000000314087 -582.718169815595 -0.000000001041 -582.718169816022 -0.000000000427 -582.718169816041 -0.000000000019 -582.718169816033 0.000000000007 -582.718169816 8 5.794360079914e+02 -3.355361768472e+03 1.191697685532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329293. IVT= 136234 IEndB= 136234 NGot= 402653184 MDV= 216146480 LenX= 216146480 LenY= 216107623 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.996081 -13.996057 -9.915655 -9.915638 -9.891009 -9.890994 -9.883866 -9.883845 -9.875442 -9.875422 -9.867966 -9.867962 -9.863813 -9.863792 -0.873459 -0.754258 -0.717525 -0.698400 -0.668341 -0.633077 -0.601066 -0.599592 -0.597581 -0.597244 -0.532679 -0.517708 -0.486417 -0.484176 -0.454173 -0.411369 -0.403534 -0.398056 -0.395592 -0.384243 -0.375062 -0.357558 -0.356667 -0.351105 -0.346004 -0.343814 -0.333877 -0.322153 -0.320321 -0.316248 -0.308465 -0.307915 -0.302893 -0.292891 -0.289212 -0.269690 -0.268871 -0.267337 -0.266601 -0.259464 -0.253451 -0.170806 -0.170263 0.058522 0.070822 0.085222 0.090456 0.098745 0.104454 0.114120 0.125727 0.127774 0.129214 0.132994 0.136579 0.143404 0.144070 0.149566 0.149925 0.151947 0.158996 0.168663 0.169366 0.171549 0.173160 0.181142 0.182400 0.191828 0.193323 0.196528 0.203514 0.206006 0.209962 0.213628 0.215397 0.225385 0.227636 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15.960532 15.960533 15.957562 15.957605 15.956356 15.956362 15.956976 15.957307 15.957020 15.957022 1.863764 1.526705 1.357153 1.438732 1.431929 1.600007 1.377747 1.391369 1.334939 1.340649 1.363777 1.404201 1.250056 1.278300 1.457582 1.093709 1.055010 0.940958 1.024922 1.042597 1.025856 1.074202 1.028359 1.025384 1.033924 1.155008 1.231063 1.009401 1.025478 1.142519 1.080296 1.072339 1.246293 1.120086 1.145987 1.254403 1.243220 1.298536 1.273274 1.211238 1.274179 1.792428 1.784581 1.128961 1.522795 0.994222 1.051335 0.967781 1.192168 1.039615 1.219899 1.142052 1.157171 1.093158 1.105562 1.227849 0.976247 1.040845 1.067849 1.333203 1.192995 1.086856 1.135239 1.233432 1.096605 1.057521 1.039964 1.175540 1.465411 1.001615 1.342027 1.265114 1.132944 1.105773 1.235894 1.227066 1.332438 1.217105 1.356219 1.354022 1.282639 1.313176 1.526095 1.344617 1.565175 1.373129 1.364427 1.393492 1.509878 1.442636 1.380773 1.551061 1.452017 1.415913 1.640165 1.260438 1.952915 1.854343 1.975942 1.523341 1.769981 1.831817 2.068166 2.216401 2.070443 2.100841 2.275283 2.699766 2.025938 2.454007 2.301183 2.216005 2.348270 2.054702 1.465366 2.035489 1.568709 2.133186 1.893099 1.990278 1.986976 2.216639 2.078993 2.443476 2.389769 2.472940 2.828878 2.916321 3.117128 3.091168 2.909687 2.951503 2.880439 2.959046 2.894548 2.887095 3.060718 2.980049 2.921720 2.820307 2.733240 2.743551 2.616345 2.811579 2.635296 2.718703 2.797418 2.604517 2.697546 2.621584 2.673838 2.690026 2.672292 2.716258 2.606952 2.699793 2.646659 2.826759 2.668083 2.673587 2.689621 2.610929 2.829408 2.988815 3.152850 2.853107 3.392561 3.693822 57.418626 57.417931 57.408931 57.411435 57.392545 57.397206 57.397026 57.387154 57.384617 57.388149 57.372097 57.378098 80.090414 80.051897 5.794360079914D+02 PT8931.300S 2018-03-25T10:19:35.000+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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.331667 -0.331658 0.042095 0.042099 -0.420792 -0.420800 -0.047801 -0.047804 -0.783036 -0.783023 -0.718653 -0.684577 -0.718654 -0.684554 0.172426 0.172405 0.203392 0.191645 0.203387 0.191635 0.186624 0.186624 0.239695 0.239691 0.210402 0.219216 0.242281 0.210399 0.219212 0.242284 0.216496 0.215904 0.213912 0.217954 0.213527 0.200964 0.216496 0.215903 0.213919 0.217955 0.213517 0.200961 0.00000 -9.89099 -9.88387 -9.88385 -9.87544 -9.87542 -9.86797 -9.86796 -9.86381 -9.86379 -0.87346 -0.75426 -0.71753 -0.69840 -0.66834 -0.63308 -0.60107 -0.59959 -0.59758 -0.59724 -0.53268 -0.51771 -0.48642 -0.48418 -0.45417 -0.41137 -0.40353 -0.39806 -0.39559 -0.38424 -0.37506 -0.35756 -0.35667 -0.35111 -0.34600 -0.34381 -0.33388 -0.32215 -0.32032 -0.31625 -0.30846 -0.30792 -0.30289 -0.29289 -0.28921 -0.26969 -0.26887 -0.26734 -0.26660 -0.25946 -0.25345 -0.17081 -0.17026 0.05852 0.07082 0.08522 0.09046 0.09875 0.10445 0.11412 0.12573 0.12777 0.12921 0.13299 0.13658 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22.69326 22.69522 31.48688 31.53755 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -13.99608 -13.99606 -9.91565 -9.91564 -9.89101 -9.89099 -9.88387 -9.88385 -9.87544 -9.87542 -9.86797 -9.86796 -9.86381 -9.86379 -0.87346 -0.75426 -0.71753 -0.69840 -0.66834 -0.63308 -0.60107 -0.59959 -0.59758 -0.59724 -0.53268 -0.51771 -0.48642 -0.48418 -0.45417 -0.41137 -0.40353 -0.39806 -0.39559 -0.38424 -0.37506 -0.35756 -0.35667 -0.35111 -0.34600 -0.34381 -0.33388 -0.32215 -0.32032 -0.31625 -0.30846 -0.30792 -0.30289 -0.29289 -0.28921 -0.26969 -0.26887 -0.26734 -0.26660 -0.25946 -0.25345 -0.17081 -0.17026 0.05852 0.07082 0.08522 0.09046 0.09875 0.10445 0.11412 0.12573 0.12777 0.12921 0.13299 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0.00788 -0.30504 0.64351 0.11857 0.35425 -0.40221 -0.36365 -0.53412 -0.88257 0.37214 -0.38144 -0.25233 -1.42402 1.33160 -0.25844 0.21925 -0.46718 0.03855 -0.63432 -0.16792 0.02794 0.49794 0.34933 -0.02954 -0.08371 -0.22130 0.17407 0.17860 -0.34610 0.24712 -0.14711 -0.03247 0.03857 -0.04234 -0.04024 0.07878 0.02191 -0.06636 -0.03824 -0.05932 0.06320 0.02494 0.00673 -0.01217 0.00201 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.15943 0.83090 0.83791 0.79069 0.82769 1.09368 1.08363 0.06490 0.30480 0.33119 1.15943 0.83090 0.83789 0.79065 0.82754 1.09383 1.08369 0.06457 0.30525 0.33130 1.17442 0.81410 0.73620 0.53544 0.85201 0.90854 0.81037 0.02285 0.14942 0.01787 1.17442 0.81410 0.73621 0.53538 0.85241 0.90808 0.81039 0.02346 0.14892 0.01772 1.17433 0.81415 0.72364 0.64508 0.86296 0.88957 0.89404 0.12819 0.16355 0.13746 1.17433 0.81415 0.72364 0.64512 0.86298 0.88964 0.89395 0.12838 0.16360 0.13727 1.17437 0.81419 0.72517 0.55249 0.89693 0.84747 0.84965 0.08790 0.02335 0.01933 1.17437 0.81419 0.72517 0.55250 0.89689 0.84755 0.84962 0.08767 0.02348 0.01937 1.17427 0.81427 0.72416 0.69887 0.92052 0.89294 0.88959 0.24198 0.19585 0.17744 1.17427 0.81427 0.72416 0.69888 0.92055 0.89298 0.88952 0.24187 0.19600 0.17734 1.17426 0.81432 0.72476 0.69891 0.91294 0.87701 0.91084 0.22274 0.16474 0.23299 1.17427 0.81431 0.72530 0.69465 0.93099 0.90102 0.86769 0.24934 0.21567 0.15312 1.17426 0.81432 0.72476 0.69888 0.91278 0.87714 0.91087 0.22244 0.16499 0.23302 1.17427 0.81431 0.72529 0.69467 0.93099 0.90096 0.86778 0.24933 0.21560 0.15326 0.51851 0.25060 0.51851 0.25072 0.51273 0.30154 0.51370 0.29089 0.51273 0.30158 0.51370 0.29083 0.51792 0.29911 0.51792 0.29914 0.50531 0.26058 0.50530 0.26053 0.50999 0.29269 0.50990 0.27624 0.51039 0.26459 0.50999 0.29271 0.50990 0.27627 0.51038 0.26452 0.51200 0.28020 0.51154 0.28209 0.51032 0.25673 0.51228 0.29027 0.50779 0.24496 0.51174 0.28568 0.51200 0.28020 0.51154 0.28210 0.51031 0.25673 0.51228 0.29028 0.50780 0.24494 0.51174 0.28566 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.324820 -0.325038 -0.021210 -0.021086 -0.432990 -0.433056 0.009156 0.009203 -0.729882 -0.729839 -0.733521 -0.726374 -0.733472 -0.726472 0.230894 0.230773 0.185728 0.195409 0.185695 0.195468 0.182964 0.182939 0.234109 0.234168 0.197319 0.213860 0.225015 0.197301 0.213830 0.225098 0.207808 0.206368 0.232949 0.197444 0.247251 0.202579 0.207807 0.206357 0.232960 0.197440 0.247258 0.202609 0.00000 1.61674541e-03 5.53291282e-01 9.79681084e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0041 1.4063 0.0002 1.4063 -90.4349 -89.1897 -93.8608 0.0009 -2.6631 0.0048 0.7269 1.9721 -2.6990 0.0009 -2.6631 0.0048 0.0083 9.1508 0.0094 0.0192 -0.2922 0.0120 -0.0115 -7.3007 -0.0342 2.1726 -3621.1095 -882.6587 -1177.6943 3.0084 -144.1404 2.9121 0.0544 -148.5766 0.1844 -738.2924 -792.9895 -342.3164 0.1505 -25.4455 0.9152 0 -582.7181698 3.28E-9 9.442E-6 0.5404456,1.4662011,-2.0066467,0.0006514,-1.9799556,0.0035477 C01 [X(C12H28N2)] 0.0016167 0.5532913 0.000098 @ 0.000011116 -0.000005624 -0.000015845 -0.000002921 0.000015640 0.000022279 -0.000018025 -0.000010526 0.000007282 0.000001961 0.000003842 0.000017363 0.000007871 0.000012694 0.000017811 0.000004111 0.000016591 0.000020635 -0.000002868 -0.000019451 -0.000018230 -0.000014390 -0.000032762 -0.000006631 0.000012762 0.000003039 0.000006381 -0.000003661 0.000000648 -0.000012005 -0.000021171 0.000002717 -0.000011230 -0.000002158 -0.000000153 0.000001293 0.000012107 -0.000000660 0.000001792 0.000010373 0.000022903 -0.000004384 0.000004200 0.000012876 0.000008394 -0.000002575 -0.000007754 -0.000016761 0.000011209 -0.000000697 0.000006130 -0.000010509 0.000004650 -0.000002414 -0.000005523 0.000006844 -0.000011418 0.000002217 0.000002146 0.000002511 0.000003032 -0.000012548 0.000000508 -0.000002855 -0.000007614 -0.000002103 -0.000016030 0.000002748 -0.000024091 0.000008414 0.000003016 0.000002825 -0.000002404 0.000001486 0.000000569 0.000002574 -0.000001223 -0.000005129 0.000004435 0.000002194 0.000007153 0.000001389 -0.000001495 0.000003550 0.000000429 0.000000018 0.000002882 -0.000001226 -0.000002559 -0.000000779 -0.000002952 -0.000003369 0.000001183 0.000000677 -0.000005040 -0.000002616 0.000005432 0.000000095 -0.000003940 0.000008702 -0.000002089 0.000008345 0.000007369 0.000021395 0.000000556 -0.000001254 -0.000012343 -0.000005063 0.000005933 -0.000004434 -0.000001214 0.000004572 -0.000006995 0.000001588 -0.000002955 0.000016563 -0.000004289 0.000001343 -0.000003246 -0.000003513 -0.000011307 -0.000006698 0.000010512 -0.000007442 -0.000004826 0.000000110 172.1418 AuxInfo=1/0/N:11,12,13,14,9,10,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:42NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s3;s4;s7;s7;s8;s8;s3;s4;s5;s5;s6;s6;s7;s8;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000278548 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C12H28N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.1418 0 1 AuxInfo=1/0/N:11,12,13,14,9,10,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:42NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s3;s4;s7;s7;s8;s8;s3;s4;s5;s5;s6;s6;s7;s8;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21937.inp" -scrdir="/scratch/" chk=000278548-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278548 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000249 0.000077 0.082668 0.026760 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.785573e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1001.5099060076 196 448 196 57 57 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:11,12,13,14,9,10,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:42NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s3;s4;s7;s7;s8;s8;s3;s4;s5;s5;s6;s6;s7;s8;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.438157 0.000000 1.489474 2.450009 0.000000 2.450123 1.489480 3.689812 0.000000 2.494103 3.799144 1.550242 4.840882 0.000000 3.799276 2.494088 4.841144 1.550253 6.164822 0.000000 3.141424 4.440449 2.666626 5.084885 1.560303 6.496402 0.000000 4.440785 3.140885 5.085285 2.666852 6.496763 1.560337 6.856252 0.000000 2.538062 3.026725 1.552631 4.495547 2.548393 5.366503 3.996249 5.504458 0.000000 3.026199 2.538114 4.495008 1.552638 5.365667 2.548389 5.504035 3.996482 5.305882 0.000000 3.557980 4.517185 3.064450 4.967968 2.580168 6.199311 1.547185 6.279974 4.479475 5.690056 0.000000 3.213388 4.500065 3.429799 4.807550 2.597433 6.328689 1.549052 6.996576 4.807609 4.805838 2.547111 0.000000 4.518606 3.557821 4.968957 3.065337 6.200422 2.580310 6.280714 1.547176 5.690641 4.480747 5.407704 6.524942 0.000000 4.499793 3.212409 4.807754 3.429642 6.328939 2.597463 6.996463 1.549037 4.805931 4.807052 6.524079 7.387659 2.547102 0.000000 2.079540 2.622197 1.105408 3.692046 2.181098 4.673522 2.881151 4.615335 2.166862 4.783313 2.684150 3.823561 4.250199 4.358966 0.000000 2.622892 2.079538 3.692376 1.105401 4.673459 2.181169 4.614902 2.882113 4.784043 2.166799 4.249410 4.358324 2.686017 3.824340 3.478963 0.000000 2.759413 4.128399 2.182112 5.179603 1.112461 6.557544 2.190003 7.087039 2.800325 5.427515 3.521776 2.712776 6.967572 6.906710 3.094230 5.175413 0.000000 3.420922 4.582939 2.143397 5.730361 1.109489 6.945678 2.179860 7.090199 2.657416 6.387146 2.942542 3.501607 6.737158 6.743711 2.517462 5.550136 1.772058 0.000000 4.128405 2.759841 5.180148 2.182026 6.557781 1.112465 7.086918 2.189851 5.428877 2.799646 6.966662 6.906678 3.521810 2.712773 5.175892 3.094224 6.815343 7.323117 0.000000 4.583106 3.420976 5.730451 2.143451 6.945433 1.109486 7.089548 2.179929 6.387911 2.657982 6.735794 6.743131 2.942450 3.501727 5.549870 2.517102 7.322635 7.788495 1.772072 0.000000 4.177366 5.508009 3.535678 6.194380 2.147120 7.605952 1.112137 7.930316 4.663081 6.561967 2.159580 2.154527 7.305312 8.011675 3.759268 5.717412 2.561352 2.329796 8.183421 8.199258 0.000000 5.508287 4.176867 6.194764 3.535901 7.606311 2.147100 7.930367 1.112141 6.562345 4.663368 7.304713 8.011803 2.159494 2.154504 5.717886 3.760196 8.183487 8.199935 2.560886 2.329972 9.007216 0.000000 1.036902 2.088060 2.100699 2.953566 2.690717 4.330829 3.401869 5.198875 2.841393 3.021917 4.177237 3.180410 5.429642 5.252968 2.964442 3.298443 2.518728 3.678627 4.482115 5.045030 4.331688 6.216570 0.000000 2.088132 1.036902 2.953268 2.100867 4.331024 2.690101 5.199111 3.399548 3.022026 2.842463 5.428281 5.254431 4.175439 3.176790 3.297238 2.964478 4.482927 5.044789 2.518698 3.678622 6.216917 4.329436 2.376940 0.000000 2.861487 3.487899 2.206878 4.925480 2.795471 5.871417 4.312728 6.231790 1.108391 5.447325 5.109151 4.925029 6.558402 5.566583 3.098534 5.340834 2.589381 2.976467 5.792448 6.860478 4.886546 7.265290 2.750929 3.287251 0.000000 3.490578 3.998813 2.207270 5.442015 2.819304 6.246501 4.255915 6.177161 1.106255 6.348355 4.638406 5.334064 6.223323 5.349231 2.506859 5.616861 3.198115 2.466565 6.354973 7.282176 4.729789 7.222392 3.852744 4.045901 1.789153 0.000000 2.773868 2.693799 2.198507 4.159983 3.513409 4.744948 4.842325 4.773459 1.105391 5.107570 5.117797 5.549660 5.171972 3.895072 2.517455 4.599093 3.803092 3.690243 4.693185 5.823858 5.614501 5.772093 3.183993 2.463436 1.799131 1.785545 0.000000 3.487063 2.861652 4.924830 2.206946 5.870539 2.795499 6.231446 4.312570 5.447248 1.108387 6.557724 5.566812 5.109949 4.923923 5.340056 3.098528 5.791130 6.859547 2.588641 2.977350 7.265028 4.886385 3.286251 2.752280 5.438263 6.535005 5.140855 0.000000 3.998461 3.490582 5.441568 2.207225 6.245651 2.819283 6.176650 4.256500 6.348425 1.106255 6.222888 5.348768 4.640087 5.333916 5.616252 2.506707 6.353464 7.281490 3.197227 2.467090 7.221891 4.730503 4.046075 3.853598 6.535099 7.365123 6.136185 1.789151 0.000000 2.693138 2.773918 4.159178 2.198505 4.743813 3.513404 4.773033 4.842592 5.107267 1.105388 5.171619 3.895092 5.119242 5.549083 4.598101 2.517371 4.691415 5.822747 3.802541 3.690677 5.771724 5.614838 2.463772 3.185378 5.140647 6.135767 5.140529 1.799124 1.785533 0.000000 4.061717 4.914376 3.201417 5.543471 2.792051 6.634382 2.209100 6.485829 4.378048 6.452119 1.106854 3.521760 5.568862 6.525715 2.615279 4.876240 3.850126 2.743253 7.375474 7.267462 2.541339 7.510878 4.762867 5.761300 5.128481 4.282752 5.011904 7.261524 7.044396 6.026900 0.000000 4.480647 5.412344 4.143350 5.647798 3.536816 6.871065 2.196228 6.966651 5.578026 6.254910 1.106182 2.802281 5.953936 7.369728 3.764474 4.803993 4.363818 3.872561 7.716488 7.271289 2.476875 7.931007 5.035600 6.366929 6.168565 5.724703 6.214511 7.203424 6.636663 5.692630 1.788751 0.000000 3.008783 3.716450 2.838133 3.998169 2.906035 5.163165 2.194327 5.237204 4.318508 4.837779 1.105281 2.791900 4.353866 5.609373 2.306658 3.208543 3.834899 3.467275 5.988195 5.667820 3.087653 6.242275 3.782691 4.697254 5.029879 4.654399 4.747737 5.747182 5.323813 4.468838 1.792866 1.786809 0.000000 3.564988 4.921449 3.808128 5.328940 2.828335 6.876250 2.205772 7.676536 4.963668 5.101438 3.518375 1.107533 7.372171 7.985549 4.446539 5.068990 2.488439 3.706684 7.314802 7.313313 2.512321 8.695725 3.207083 5.512779 4.831773 5.519672 5.775736 5.699448 5.709480 4.085616 4.383586 3.812490 3.820447 0.000000 2.556573 3.674463 3.207179 3.786207 2.894820 5.314318 2.190157 6.086808 4.629693 3.730327 2.807111 1.103554 5.706325 6.596254 3.568476 3.357944 3.060687 3.936263 5.904487 5.677324 3.080456 7.067313 2.581921 4.465419 4.800772 5.327374 5.185808 4.547670 4.252577 2.855712 3.822406 3.175674 2.598429 1.793562 0.000000 4.194914 5.381961 4.419687 5.483098 3.552191 6.968099 2.198775 7.609039 5.847417 5.425811 2.789817 1.106958 6.979472 8.140227 4.652133 4.878268 3.735470 4.326858 7.641283 7.253876 2.484497 8.575821 4.220284 6.202952 6.014693 6.312403 6.575541 6.278408 5.784845 4.520787 3.814791 2.588733 3.127700 1.787725 1.795833 0.000000 4.915971 4.061729 5.544401 3.202403 6.635407 2.792093 6.486535 2.209078 6.452762 4.379821 5.568908 6.526552 1.106854 3.521739 4.876731 2.617009 7.376294 7.268713 3.850030 2.743002 7.511425 2.541300 5.763276 4.761738 7.262384 7.044778 6.027381 5.129831 4.285007 5.013896 5.884426 5.941191 4.484172 7.412116 5.658658 6.837533 0.000000 5.413893 4.480428 5.649070 4.144194 6.872625 3.536888 6.967876 2.196189 6.255490 5.579216 5.954556 7.370976 1.106180 2.802322 4.805291 3.766436 7.717803 7.273190 4.363700 3.872411 7.932098 2.476646 6.368250 5.033350 7.204007 6.637167 5.692799 6.169154 5.726383 6.215954 5.941808 6.469102 4.970948 8.258131 6.630719 7.793421 1.788747 0.000000 3.718518 3.009080 3.999524 2.839468 5.164614 2.906567 5.238159 2.194502 4.838604 4.320186 4.353832 5.610565 1.105286 2.792024 3.209490 2.308952 5.989558 5.669402 3.835530 3.467453 6.243018 3.087711 4.699394 3.781488 5.748216 5.324317 4.469385 5.031158 4.656326 4.749608 4.483954 4.970220 3.327959 6.478831 4.882467 6.099357 1.792830 1.786728 0.000000 4.920748 3.564121 5.329007 3.807762 6.876279 2.828358 7.676242 2.205731 5.101665 4.962619 7.371155 7.985356 3.518345 1.107537 5.069587 4.447002 7.314584 7.313671 2.488392 3.706896 8.695460 2.512196 5.510535 3.203646 5.699227 5.710232 4.085905 4.830120 5.518974 5.774634 7.411154 8.256778 6.477414 8.469743 7.162633 8.802562 4.383533 3.812420 3.820666 0.000000 3.673973 2.555263 3.786336 3.206772 5.314532 2.894696 6.086636 2.190111 3.730304 4.628788 5.705389 6.596184 2.807294 1.103541 3.358645 3.569058 5.904510 5.677885 3.060689 3.936154 7.067149 3.080414 4.463678 2.577783 4.547268 4.253034 2.855488 4.799347 5.326860 5.184856 5.657760 6.629460 4.881114 7.162766 5.896824 7.408429 3.822492 3.176078 2.598791 1.793489 0.000000 5.381818 4.193859 5.483319 4.419658 6.968495 3.552255 7.609085 2.198802 5.425564 5.847079 6.978822 8.140375 2.789721 1.106966 4.879031 4.653162 7.641461 7.254631 3.735427 4.327029 8.575822 2.484580 6.201615 4.216482 6.277818 5.784957 4.520213 6.013709 6.312580 6.575188 6.836890 7.792366 6.098486 8.802874 7.408649 8.848881 3.814756 2.588684 3.127527 1.787736 1.795910 0.000000 C12H28N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:11,12,13,14,9,10,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:42NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s3;s4;s7;s7;s8;s8;s3;s4;s5;s5;s6;s6;s7;s8;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8483215 0.3376918 0.3209386 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= 9870 NPrTT= 47964 LenC2= 9249 LenP2D= 29688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.32D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 192 194 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -582.285278886513 -582.418398010214 -0.133119123702 -582.715458038008 -0.297060027793 -582.715568714335 -0.000110676327 -582.718047476650 -0.002478762315 -582.718084565525 -0.000037088874 -582.718090528338 -0.000005962813 -582.718102564877 -0.000012036539 -582.718103075566 -0.000000510689 -582.718103062053 0.000000013513 -582.718103096486 -0.000000034433 -582.718103096845 -0.000000000359 -582.718103096954 -0.000000000109 -582.718103096951 0.000000000003 -582.718103097 14 5.794362153301e+02 -3.355362174796e+03 1.191697950361e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329629. IVT= 136570 IEndB= 136570 NGot= 402653184 MDV= 216146144 LenX= 216146144 LenY= 216107287 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190205059. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 7.92D-15 1.00D-09 XBig12= 1.28D+02 2.30D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 7.92D-15 1.00D-09 XBig12= 6.72D+00 5.87D-01. 126 vectors produced by pass 2 Test12= 7.92D-15 1.00D-09 XBig12= 1.50D-02 1.03D-02. 126 vectors produced by pass 3 Test12= 7.92D-15 1.00D-09 XBig12= 2.33D-06 1.90D-04. 44 vectors produced by pass 4 Test12= 7.92D-15 1.00D-09 XBig12= 6.48D-11 6.85D-07. 3 vectors produced by pass 5 Test12= 7.92D-15 1.00D-09 XBig12= 2.46D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 551 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.606 0.330 146.204 0.003 -0.001 135.665 233.109 -1.951 223.639 0.005 -0.003 216.982 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2670.200S 2018-03-25T10:30:50.000+02:00 -13.99606 -13.99603 -9.91565 -9.91563 -9.89101 -9.89100 -9.88387 -9.88385 -9.87544 -9.87542 -9.86797 -9.86797 -9.86381 -9.86379 -0.87344 -0.75425 -0.71753 -0.69840 -0.66834 -0.63307 -0.60107 -0.59959 -0.59758 -0.59724 -0.53268 -0.51771 -0.48641 -0.48417 -0.45416 -0.41136 -0.40353 -0.39806 -0.39559 -0.38424 -0.37506 -0.35756 -0.35666 -0.35111 -0.34600 -0.34381 -0.33388 -0.32215 -0.32032 -0.31625 -0.30846 -0.30791 -0.30289 -0.29289 -0.28921 -0.26969 -0.26887 -0.26734 -0.26660 -0.25946 -0.25345 -0.17079 -0.17025 0.05853 0.07085 0.08523 0.09046 0.09874 0.10446 0.11412 0.12573 0.12778 0.12921 0.13300 0.13658 0.14340 0.14406 0.14957 0.14993 0.15195 0.15900 0.16866 0.16936 0.17155 0.17318 0.18115 0.18241 0.19183 0.19333 0.19655 0.20352 0.20601 0.20997 0.21362 0.21540 0.22539 0.22764 0.22825 0.23435 0.23926 0.24423 0.24952 0.25265 0.26128 0.26157 0.27713 0.28571 0.29118 0.31247 0.31439 0.32564 0.33427 0.34325 0.35350 0.35564 0.35728 0.35791 0.36142 0.37066 0.37711 0.37974 0.38820 0.40753 0.41542 0.43585 0.43594 0.44895 0.46457 0.46708 0.47137 0.48639 0.48697 0.50082 0.51649 0.52736 0.55158 0.55381 0.55843 0.59633 0.64070 0.70188 0.70254 0.73236 0.76889 0.81142 0.82509 0.85228 0.88140 0.88824 0.89070 0.94205 0.95678 0.95805 0.97987 0.98015 0.99624 1.01385 1.02392 1.02883 1.03453 1.05789 1.06317 1.07941 1.08189 1.09327 1.09685 1.11484 1.12226 1.12998 1.14375 1.15846 1.17291 1.17474 1.20856 1.20875 1.23128 1.24158 1.25020 1.25987 1.28910 1.30065 1.30283 1.32746 1.35624 1.40612 1.42720 1.52558 1.59982 22.48947 22.50785 22.57781 22.58464 22.63444 22.65200 22.65606 22.66186 22.68355 22.68403 22.69327 22.69523 31.48690 31.53757 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.324687 -0.324910 -0.021408 -0.021270 -0.432793 -0.432856 0.008935 0.008976 -0.729929 -0.729897 -0.733554 -0.726171 -0.733500 -0.726263 0.230947 0.230823 0.185716 0.195409 0.185683 0.195468 0.182982 0.182960 0.234056 0.234114 0.197320 0.213849 0.225020 0.197306 0.213821 0.225104 0.207813 0.206390 0.233013 0.197394 0.247198 0.202556 0.207810 0.206378 0.233022 0.197388 0.247200 0.202584 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N N C C C C C C C C C C C C -0.090631 -0.090795 0.209540 0.209553 -0.051668 -0.051705 0.191917 0.191937 -0.093739 -0.093666 -0.086339 -0.079024 -0.086290 -0.079090 0.00000 4.36615895e-04 5.51227488e-04 -5.53322708e-01 1.61606126e+02 3.30192607e-01 1.46203590e+02 2.90974945e-03 -1.09696150e-03 1.35665258e+02 -12.5212 -12.0190 -0.0007 -0.0005 -0.0004 9.9296 23.9146 39.0044 47.5308 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 23.8296 38.7791 47.1070 52.9150 70.8577 110.9607 115.4907 149.2022 195.0763 200.3325 220.3391 223.9081 225.4409 233.2006 233.7508 268.7380 269.8783 287.1754 298.7073 350.4954 351.7623 362.2328 379.6710 413.2682 413.7871 463.4297 466.7961 573.2802 575.7510 630.5503 718.1226 770.6850 778.5283 834.4909 842.7333 870.5698 871.8718 913.2067 914.3230 915.5218 916.5956 957.8515 957.8583 977.3631 977.5944 1028.7715 1032.9691 1036.8022 1044.2708 1098.4548 1104.0325 1118.7499 1156.5426 1157.2646 1164.7804 1175.1476 1197.3184 1197.7019 1235.6228 1240.1117 1293.9036 1296.0027 1306.8400 1308.0181 1333.3703 1334.5195 1337.4135 1338.9310 1356.5039 1356.6392 1367.4466 1368.9438 1369.8730 1370.6720 1386.9629 1389.4265 1410.7956 1448.2278 1451.6065 1460.1891 1462.8138 1463.0718 1466.7125 1473.2858 1475.7376 1477.2351 1481.8550 1485.4080 1486.7276 1488.2903 1496.4331 1496.8811 2937.0325 2937.0606 2951.6070 2951.7104 2960.6799 2961.1170 2965.0044 2965.1610 2970.7661 2970.8513 3002.7631 3002.7987 3022.9894 3023.7309 3052.5385 3052.6321 3059.5828 3060.4669 3062.7205 3063.3288 3070.0086 3070.0559 3071.6777 3071.8305 3083.6586 3083.8163 3298.6750 3309.7505 3.4058 2.8663 2.8057 3.1939 3.0317 2.7190 2.2458 2.6429 2.3720 2.4542 1.5721 1.0668 1.4265 1.1867 1.2101 1.0652 1.0452 2.5301 2.5000 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