Gaussian 09 GINC-KIMIK2065 CBGUSER 000256443 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.16259999999988 0 1 AuxInfo=1/0/N:17,15,12,14,7,6,10,16,8,5,9,13,4,11,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31O1NNC3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s4;s5;s2s9;s8;s3s10s11;s9;s12s14;s1s2;s16;s6;s6;s7;s7;s10;s12;s14;s15;s2;s3;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29182.inp" -scrdir="/scratch/" chk=000256443.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 000256443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 14 14 12 12 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 15.9949146 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 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 0 2 2 0 0 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 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 12 12 14 14 15 16 17 17 17 16 11 16 26 13 27 28 5 8 9 6 10 7 18 19 8 20 21 12 11 14 13 22 13 15 23 15 24 25 17 29 30 31 1.2233 1.4401 1.3959 1.019 1.4089 1.0122 1.021 1.4322 1.4288 1.3996 1.5085 1.3625 1.5633 1.1043 1.1042 1.509 1.104 1.1041 1.3706 1.4398 1.4333 1.4491 1.0857 1.408 1.4297 1.084 1.3792 1.0855 1.091 1.505 1.0973 1.0973 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 16 13 13 27 5 5 8 4 4 6 5 5 5 7 7 18 6 6 6 8 8 20 4 4 7 4 4 11 5 5 13 2 2 9 8 8 15 3 3 10 9 9 15 12 12 14 1 1 2 16 16 16 29 29 30 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 16 26 26 27 28 28 8 9 9 6 10 10 7 18 19 18 19 19 8 20 21 20 21 21 7 12 12 11 14 14 13 22 22 9 13 13 15 23 23 10 11 11 15 24 24 14 25 25 2 17 17 29 30 31 30 31 31 125.0339 114.1702 120.146 115.4779 116.4308 110.6899 112.1468 123.8192 124.0321 108.3253 119.302 132.3715 105.5602 111.232 111.2208 111.0877 111.1132 106.7085 105.6056 111.0782 111.064 111.2402 111.2059 106.7266 108.361 119.1887 132.45 116.5387 115.6042 127.857 119.145 121.8762 118.9737 116.6341 123.3411 119.9891 117.897 122.5237 119.5787 116.1235 122.5474 121.1872 120.3714 119.4552 120.1647 122.904 117.4788 119.6168 122.1457 123.1261 114.6633 112.6536 112.3685 109.5744 108.2109 106.9151 106.8118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 26 26 11 11 26 26 27 27 28 28 8 8 9 9 5 5 9 9 5 5 8 8 4 4 4 10 10 10 4 4 6 6 5 5 5 18 18 18 19 19 19 6 6 20 20 21 21 4 4 7 7 4 4 14 14 4 4 11 11 5 5 22 22 2 2 9 9 8 8 23 23 9 9 24 24 1 1 1 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 11 11 11 11 16 16 16 16 13 13 13 13 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 9 13 9 13 1 17 1 17 10 11 10 11 6 10 6 10 7 12 7 12 11 14 11 14 7 18 19 7 18 19 13 22 13 22 8 20 21 8 20 21 8 20 21 4 12 4 12 4 12 15 23 15 23 2 13 2 13 15 24 15 24 3 11 3 11 3 10 3 10 14 25 14 25 12 25 12 25 29 30 31 29 30 31 -127.0706 55.106 43.6495 -134.1739 -12.2534 170.5929 177.5421 0.3884 21.7697 -162.5172 154.1393 -30.1476 -0.2734 179.3745 -179.7796 -0.1316 0.3605 -179.4841 179.8654 0.0208 -1.0519 179.0187 179.5001 -0.4294 0.0754 120.6638 -120.5377 -179.5091 -58.9207 59.8779 0.8079 179.9807 -179.6445 -0.4717 0.1304 -120.5849 120.7964 -120.5523 118.7324 0.1137 120.8137 0.0984 -118.5202 -0.292 179.5242 120.3175 -59.8663 -120.8654 58.9508 0.3749 -179.913 -179.4253 0.2868 -176.3533 1.5473 3.5661 -178.5333 0.4389 -178.4854 -179.4811 1.5945 175.4951 -0.2809 -3.7019 -179.4779 1.3134 176.8137 -176.4402 -0.9398 -0.3626 179.4137 179.9165 -0.3071 -0.0615 -179.8332 178.8552 -0.9165 -118.0851 119.3707 0.7977 59.0372 -63.507 177.92 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7810 LenP2D= 26188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.91D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00062 0.00772 0.01215 0.01333 0.01418 0.01470 0.01519 0.01568 0.01672 0.01757 0.01825 0.01902 0.01942 0.01990 0.02041 0.02049 0.02114 0.02235 0.02671 0.03710 0.03766 0.03808 0.05625 0.05935 0.06715 0.07058 0.07459 0.08254 0.08290 0.08436 0.10640 0.14529 0.15425 0.15798 0.15877 0.15999 0.16004 0.16127 0.16138 0.16321 0.16707 0.21479 0.22156 0.22728 0.23569 0.23754 0.24227 0.24772 0.24856 0.24956 0.25143 0.26232 0.27972 0.30135 0.31411 0.31735 0.33161 0.33220 0.33232 0.33242 0.33436 0.33826 0.34099 0.34535 0.34717 0.35300 0.35387 0.35602 0.36784 0.37874 0.38468 0.38689 0.38979 0.39907 0.41934 0.43710 0.44293 0.44533 0.45652 0.46214 0.47438 0.48373 0.50466 0.52181 0.84587 1.22673 RFO step: Lambda=-5.86580995D-08. 1 2 0.00075353 0.00000049 0.00000088 0.00000077 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 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 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 2.41492 2.72154 2.61532 1.93507 2.62682 1.92532 1.95607 2.69474 2.68406 2.69751 2.88697 2.61968 2.98304 2.09011 2.09016 2.88919 2.09040 2.09010 2.64425 2.72347 2.71872 2.74448 2.07360 2.69935 2.70980 2.06991 2.65796 2.07253 2.07247 2.88385 2.08654 2.08624 2.08456 2.28920 1.98144 2.01012 2.05513 2.04898 2.06523 1.96318 2.14954 2.17044 1.89918 2.07371 2.31019 1.83037 1.94330 1.94646 1.94060 1.94299 1.86196 1.83256 1.94127 1.94357 1.94274 1.94406 1.86148 1.89940 2.07869 2.30509 2.04872 2.01604 2.21836 2.10473 2.12313 2.05525 2.02487 2.15862 2.09457 2.06028 2.12850 2.09435 2.06233 2.12642 2.09396 2.09981 2.11121 2.07129 2.14091 2.07040 2.07177 2.16222 2.10888 2.01202 1.90656 1.98923 1.89566 1.89597 1.87102 1.90188 -2.51896 0.73161 0.54290 -2.48972 -0.05056 3.10273 -3.11137 0.04191 0.02346 3.13173 2.66310 -0.51182 0.00112 3.12930 -3.13246 -0.00427 0.00674 -3.13382 3.14020 -0.00037 -0.03528 3.11729 3.11529 -0.01533 -0.00809 2.09240 -2.11315 -3.13379 -1.03330 1.04434 0.03170 -3.12377 -3.12706 0.00065 0.01154 -2.09175 2.11767 -2.09073 2.08916 0.01540 2.11890 0.01561 -2.05816 -0.01134 3.12904 2.09097 -1.05182 -2.11715 1.02324 0.01263 -3.14108 -3.12765 0.00182 -2.98958 0.04731 0.13959 -3.10670 0.01864 -3.07746 -3.11073 0.07636 3.08994 -0.01897 -0.03830 3.13598 -0.10108 3.00660 -3.12957 -0.02189 -0.00904 3.11669 -3.13876 -0.01303 -0.00733 -3.13304 3.08981 -0.03591 -1.11047 3.04861 0.92490 2.01982 -0.10429 -2.22799 0.00005 -0.00006 -0.00004 0.00000 0.00004 0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00006 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00005 0.00002 0.00000 0.00000 -0.00008 0.00004 0.00004 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00006 -0.00007 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00009 -0.00003 0.00000 0.00007 0.00004 0.00001 0.00000 0.00003 -0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00004 0.00002 -0.00004 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00008 0.00010 0.00001 -0.00006 0.00003 -0.00003 0.00001 -0.00014 -0.00009 -0.00017 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00017 -0.00018 0.00010 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0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00006 0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00005 0.00002 0.00005 -0.00007 -0.00002 -0.00001 0.00002 -0.00002 -0.00008 0.00010 -0.00001 0.00011 0.00009 -0.00022 -0.00018 0.00019 -0.00051 -0.00068 -0.00025 -0.00043 0.00070 0.00088 0.00044 0.00062 0.00074 0.00040 -0.00073 -0.00107 -0.00040 -0.00013 -0.00031 -0.00004 -0.00032 -0.00004 -0.00041 -0.00013 0.00002 -0.00004 0.00012 0.00006 0.00091 0.00110 0.00111 0.00060 0.00079 0.00080 0.00009 0.00003 0.00043 0.00037 -0.00106 -0.00135 -0.00133 -0.00132 -0.00161 -0.00159 -0.00132 -0.00161 -0.00159 0.00087 0.00053 0.00109 0.00076 0.00108 0.00075 0.00008 0.00003 0.00044 0.00039 -0.00021 -0.00004 -0.00015 0.00002 0.00005 0.00012 -0.00002 0.00006 -0.00045 -0.00011 -0.00040 -0.00006 0.00063 0.00028 0.00044 0.00009 0.00002 -0.00002 0.00007 0.00003 -0.00009 -0.00004 -0.00016 -0.00012 -0.00147 -0.00125 -0.00164 -0.00164 -0.00143 -0.00181 2.41501 2.72141 2.61525 1.93507 2.62694 1.92537 1.95614 2.69475 2.68411 2.69745 2.88693 2.61970 2.98302 2.09009 2.09018 2.88917 2.09039 2.09012 2.64421 2.72353 2.71874 2.74444 2.07361 2.69927 2.70982 2.06991 2.65793 2.07254 2.07247 2.88364 2.08664 2.08623 2.08454 2.28911 1.98150 2.01017 2.05488 2.04868 2.06508 1.96315 2.14957 2.17044 1.89921 2.07365 2.31023 1.83037 1.94349 1.94628 1.94068 1.94290 1.86197 1.83258 1.94136 1.94347 1.94293 1.94388 1.86147 1.89940 2.07869 2.30509 2.04873 2.01604 2.21835 2.10473 2.12313 2.05525 2.02493 2.15862 2.09452 2.06028 2.12850 2.09434 2.06233 2.12636 2.09401 2.09983 2.11126 2.07122 2.14090 2.07039 2.07179 2.16220 2.10880 2.01212 1.90655 1.98934 1.89575 1.89575 1.87084 1.90207 -2.51947 0.73092 0.54265 -2.49015 -0.04986 3.10360 -3.11094 0.04252 0.02420 3.13213 2.66237 -0.51289 0.00072 3.12917 -3.13276 -0.00431 0.00642 -3.13386 3.13979 -0.00049 -0.03526 3.11725 3.11541 -0.01526 -0.00718 2.09350 -2.11204 -3.13319 -1.03251 1.04513 0.03179 -3.12374 -3.12664 0.00102 0.01049 -2.09309 2.11635 -2.09206 2.08755 0.01380 2.11758 0.01400 -2.05974 -0.01048 3.12958 2.09207 -1.05106 -2.11607 1.02399 0.01272 -3.14105 -3.12721 0.00221 -2.98979 0.04727 0.13945 -3.10668 0.01869 -3.07734 -3.11075 0.07641 3.08949 -0.01908 -0.03869 3.13592 -0.10046 3.00687 -3.12913 -0.02180 -0.00901 3.11666 -3.13868 -0.01301 -0.00742 -3.13308 3.08964 -0.03602 -1.11194 3.04735 0.92326 2.01818 -0.10572 -2.22981 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000017 0.003998 0.000754 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.220412e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 12 12 14 14 15 16 17 17 17 16 11 16 26 13 27 28 5 8 9 6 10 7 18 19 8 20 21 12 11 14 13 22 13 15 23 15 24 25 17 29 30 31 1.2779 1.4402 1.384 1.024 1.3901 1.0188 1.0351 1.426 1.4203 1.4275 1.5277 1.3863 1.5786 1.106 1.1061 1.5289 1.1062 1.106 1.3993 1.4412 1.4387 1.4523 1.0973 1.4284 1.434 1.0953 1.4065 1.0967 1.0967 1.5261 1.1041 1.104 1.1031 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 16 13 13 27 5 5 8 4 4 6 5 5 5 7 7 18 6 6 6 8 8 20 4 4 7 4 4 11 5 5 13 2 2 9 8 8 15 3 3 10 9 9 15 12 12 14 1 1 2 16 16 16 29 29 30 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 16 26 26 27 28 28 8 9 9 6 10 10 7 18 19 18 19 19 8 20 21 20 21 21 7 12 12 11 14 14 13 22 22 9 13 13 15 23 23 10 11 11 15 24 24 14 25 25 2 17 17 29 30 31 30 31 31 131.1613 113.5283 115.1715 117.7502 117.3976 118.3292 112.4817 123.1594 124.3571 108.8151 118.8148 132.3643 104.8726 111.3429 111.524 111.1884 111.3248 106.6826 104.998 111.2265 111.3584 111.3106 111.3866 106.6549 108.8278 119.1002 132.0719 117.3833 115.5107 127.1025 120.5919 121.6466 117.7569 116.0165 123.6796 120.01 118.0453 121.954 119.9971 118.1627 121.8349 119.9749 120.3103 120.9636 118.6761 122.6653 118.625 118.7036 123.8863 120.8298 115.2805 109.2379 113.9742 108.6133 108.6312 107.2017 108.9696 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 26 26 11 11 26 26 27 27 28 28 8 8 9 9 5 5 9 9 5 5 8 8 4 4 4 10 10 10 4 4 6 6 5 5 5 18 18 18 19 19 19 6 6 20 20 21 21 4 4 7 7 4 4 14 14 4 4 11 11 5 5 22 22 2 2 9 9 8 8 23 23 9 9 24 24 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 11 11 11 11 16 16 16 16 13 13 13 13 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 9 13 9 13 1 17 1 17 10 11 10 11 6 10 6 10 7 12 7 12 11 14 11 14 7 18 19 7 18 19 13 22 13 22 8 20 21 8 20 21 8 20 21 4 12 4 12 4 12 15 23 15 23 2 13 2 13 15 24 15 24 3 11 3 11 3 10 3 10 14 25 14 25 12 25 12 25 29 30 31 29 30 -144.3257 41.9179 31.1059 -142.6504 -2.8967 177.7731 -178.2686 2.4012 1.3443 179.435 152.5843 -29.325 0.064 179.2959 -179.4765 -0.2446 0.3864 -179.5549 179.9204 -0.0209 -2.0216 178.6074 178.4928 -0.8783 -0.4638 119.8854 -121.0746 -179.5529 -59.2037 59.8362 1.8164 -178.9789 -179.1676 0.0371 0.6615 -119.8482 121.3338 -119.7903 119.7001 0.8821 121.404 0.8944 -117.9236 -0.65 179.2809 119.804 -60.2651 -121.3038 58.6271 0.7239 -179.9705 -179.2012 0.1044 -171.2901 2.7107 7.9981 -178.001 1.0681 -176.3254 -178.2316 4.3749 177.0407 -1.0868 -2.1942 179.6783 -5.7916 172.2652 -179.311 -1.2541 -0.5179 178.5729 -179.8376 -0.7468 -0.4197 -179.5098 177.0329 -2.0573 -63.6255 174.6722 52.993 115.727 -5.9753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 AuxInfo=1/0/N:17,15,12,14,7,6,10,16,8,5,9,13,4,11,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31O1NNC3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s4;s5;s2s9;s8;s3s10s11;s9;s12s14;s1s2;s16;s6;s6;s7;s7;s10;s12;s14;s15;s2;s3;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.293898 0.000000 2.827137 2.957612 0.000000 5.067446 3.713487 4.174709 0.000000 5.224359 4.280240 3.672462 1.432184 0.000000 6.676166 5.754510 5.047728 2.384351 1.508466 0.000000 7.303714 6.095316 6.098954 2.382626 2.446339 1.563307 0.000000 6.372334 4.945189 5.593123 1.428789 2.373902 2.447508 1.509017 0.000000 4.082307 2.450678 3.774725 1.399601 2.498264 3.734211 3.733784 2.497729 0.000000 4.403882 3.829373 2.425459 2.411959 1.362489 2.627182 3.796458 3.642076 2.878097 0.000000 2.886686 1.440083 2.470176 2.415080 2.841808 4.322882 4.765849 3.767153 1.439790 2.489042 0.000000 6.811069 5.206134 6.479079 2.414550 3.649682 3.805809 2.635830 1.370598 2.880743 4.812749 4.313819 0.000000 3.101373 2.506986 1.408904 2.769276 2.424760 3.896282 4.782969 4.191402 2.466136 1.449113 1.407955 5.081164 0.000000 4.773879 2.969999 5.045259 2.397300 3.753984 4.749147 4.302618 2.820736 1.433295 4.302614 2.580739 2.467497 3.829645 0.000000 6.080327 4.345647 6.212789 2.736412 4.162106 4.756089 3.873224 2.399251 2.440348 5.046983 3.807704 1.429735 4.898144 1.379157 0.000000 1.223263 1.395893 3.186469 4.820519 5.244500 6.731487 7.174540 6.070939 3.615270 4.597813 2.516011 6.332351 3.200548 4.068405 5.428431 0.000000 2.402868 2.442750 4.539413 6.048928 6.631316 8.109160 8.419442 7.194326 4.726291 6.051512 3.816991 7.238014 4.640296 4.812448 6.129507 1.505049 0.000000 6.919014 6.334021 5.366395 3.146205 2.168269 1.104276 2.214860 3.208885 4.429578 2.998782 4.903666 4.516189 4.331982 5.465888 5.480248 7.149627 8.581254 0.000000 7.310990 6.307803 5.335711 3.145228 2.168103 1.104243 2.215159 3.210929 4.430446 3.003553 4.898020 4.521595 4.330875 5.473001 5.488860 7.341087 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2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13241 0.85929 0.96644 0.84882 1.29477 1.06512 1.06036 0.43255 0.30115 0.29157 1.15915 0.83113 0.82064 0.74650 0.97397 1.09383 1.04997 0.13424 0.37156 0.28571 1.15919 0.83115 0.82645 0.79406 0.97741 0.96431 1.17689 0.19557 0.18979 0.53242 1.17427 0.81361 0.74991 0.48986 0.92797 0.91657 0.80210 0.00797 0.14343 0.22283 1.17436 0.81372 0.76051 0.35554 0.91601 0.92651 0.76052 -0.11550 -0.16536 0.18384 1.17424 0.81418 0.72194 0.65043 0.86485 0.88912 0.93049 0.11167 0.16503 0.24262 1.17424 0.81417 0.72231 0.65294 0.90676 0.84677 0.92949 0.15845 0.11139 0.23941 1.17438 0.81374 0.76194 0.35379 0.89784 0.94229 0.75657 -0.13559 -0.11557 0.19332 1.17430 0.81374 0.75417 0.42984 0.92428 0.92401 0.78448 -0.24569 -0.15607 0.20713 1.17425 0.81403 0.73954 0.58906 0.90385 0.93726 0.82038 0.19307 0.22490 0.27011 1.17420 0.81401 0.74194 0.34938 0.81431 0.90601 0.89638 -0.08532 -0.00796 0.22245 1.17429 0.81408 0.74457 0.56010 0.92185 0.93232 0.79669 0.18816 0.07686 0.25011 1.17441 0.81390 0.76636 0.34616 0.87683 0.89363 0.78935 -0.02596 -0.12657 0.18949 1.17431 0.81403 0.74753 0.52435 0.93806 0.90850 0.79552 0.21417 0.06732 0.27426 1.17440 0.81411 0.75652 0.50212 0.91594 0.94011 0.75702 -0.04130 0.16251 0.23943 1.17451 0.81414 0.79424 0.22268 0.87384 0.82898 0.79778 0.09813 0.08198 0.10758 1.17415 0.81429 0.72523 0.71300 0.90260 0.91667 0.93680 0.19815 0.20180 0.22949 0.51216 0.25320 0.51229 0.25392 0.51235 0.25404 0.51221 0.25372 0.51996 0.24059 0.52127 0.23070 0.52200 0.25327 0.51957 0.26142 0.49761 0.19538 0.50547 0.20991 0.48740 0.18388 0.50824 0.25069 0.50848 0.25028 0.50425 0.23385 -0.6444 -0.5778 -1.4688 1.7048 -86.8472 -86.8162 -104.8050 -7.8003 -8.9461 4.0731 5.9756 6.0066 -11.9822 -7.8003 -8.9461 4.0731 -22.1945 -1.8128 17.7080 0.0590 -29.5941 -18.6200 -10.4611 -11.6724 14.1159 3.3045 -3582.9322 -1368.1060 -216.3470 -153.6154 -57.4695 -15.4694 -14.9955 25.0931 -63.5217 -845.2448 -696.9487 -331.0867 -28.5717 29.5055 -56.5636 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 0 212.16259999999988 AuxInfo=1/0/N:17,15,12,14,7,6,10,16,8,5,9,13,4,11,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31O1NNC3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s4;s5;s2s9;s8;s3s10s11;s9;s12s14;s1s2;s16;s6;s6;s7;s7;s10;s12;s14;s15;s2;s3;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349598 0.000000 2.721393 2.962787 0.000000 5.391574 3.738268 4.201728 0.000000 5.524894 4.303817 3.710085 1.425995 0.000000 7.024390 5.798316 5.100976 2.402623 1.527719 0.000000 7.689928 6.134667 6.152529 2.399276 2.462464 1.578554 0.000000 6.721271 4.955147 5.613730 1.420343 2.366394 2.465457 1.528894 0.000000 4.333032 2.443763 3.769368 1.427463 2.509560 3.776564 3.779964 2.518620 0.000000 4.605949 3.837361 2.438671 2.420910 1.386276 2.666434 3.836924 3.652514 2.875005 0.000000 3.044938 1.440175 2.463203 2.450946 2.871924 4.375368 4.819339 3.791517 1.441198 2.494515 0.000000 7.163415 5.212236 6.508275 2.430740 3.668102 3.851853 2.676280 1.399276 2.906790 4.841992 4.342275 0.000000 3.225714 2.529062 1.390053 2.812968 2.465808 3.951220 4.844881 4.227552 2.485307 1.452316 1.428433 5.130968 0.000000 5.015228 2.949341 5.036927 2.424130 3.768598 4.797670 4.354756 2.851488 1.438682 4.305743 2.578453 2.492346 3.850333 0.000000 6.392416 4.349694 6.234362 2.764405 4.184971 4.807278 3.919093 2.429205 2.467924 5.072301 3.833231 1.433967 4.945513 1.406533 0.000000 1.277920 1.383970 3.123201 4.973480 5.379529 6.900355 7.361854 6.229139 3.722257 4.675330 2.571613 6.492650 3.245795 4.169535 5.573288 0.000000 2.441488 2.459295 4.529233 6.167039 6.737530 8.244422 8.563576 7.310590 4.807292 6.119386 3.869306 7.351167 4.694717 4.886579 6.234664 1.526066 0.000000 7.327077 6.391259 5.416520 3.159406 2.187965 1.106039 2.230975 3.223904 4.464149 3.038863 4.953690 4.558206 4.384763 5.504859 5.524047 7.370347 8.784779 0.000000 7.580974 6.339342 5.396418 3.169050 2.190256 1.106066 2.232731 3.236627 4.477723 3.045025 4.950650 4.576360 4.382040 5.530157 5.549638 7.448711 8.772262 1.774564 0.000000 8.490205 6.788246 6.845216 3.155190 3.222025 2.231575 1.106192 2.188712 4.470694 4.549268 5.526936 3.050811 5.564307 4.934523 4.359995 8.076686 9.209776 2.973094 2.381339 0.000000 8.285677 6.859583 6.877537 3.165688 3.233657 2.233133 1.106034 2.189546 4.479814 4.558180 5.551057 3.043285 5.583979 4.930235 4.349955 8.027272 9.245565 2.381188 2.966178 1.774342 0.000000 5.107667 4.711535 2.632087 3.433138 2.173036 2.997778 4.424078 4.538588 3.971516 1.097305 3.470378 5.810865 2.190360 5.402845 6.140703 5.376909 6.843616 3.123192 3.132730 5.073348 5.076194 0.000000 8.239921 6.281031 7.580603 3.440682 4.552093 4.438694 3.010455 2.186340 4.001663 5.808838 5.437595 1.095349 6.197389 3.472762 2.196955 7.555381 8.357827 5.078886 5.096940 3.144183 3.129306 6.722962 0.000000 4.709780 2.694064 5.282595 3.437260 4.699822 5.835251 5.449948 3.946218 2.212740 5.025755 2.881024 3.468384 4.289485 1.096733 2.159076 3.721538 4.150399 6.513014 6.555078 6.021926 6.000716 6.108298 4.351020 0.000000 7.051614 5.011442 7.176957 3.861005 5.280954 5.850150 4.838212 3.417441 3.453897 6.151368 4.729537 2.183081 5.937122 2.159352 1.096704 6.146755 6.589956 6.547197 6.580308 5.184054 5.163617 7.226337 2.507068 2.459775 0.000000 3.218813 1.023993 3.870169 3.942069 4.741634 6.158816 6.279805 4.977129 2.575368 4.497430 2.073668 5.000860 3.323265 2.633478 3.976262 2.041928 2.512863 6.864849 6.670882 6.825725 7.038889 5.438561 6.014758 2.170090 4.491291 0.000000 3.527804 3.978972 1.018838 4.739387 3.958756 5.171561 6.414144 6.104314 4.555421 2.577994 3.365625 7.135338 2.071020 5.898267 7.016227 4.088490 5.463791 5.364152 5.342450 7.082350 7.112338 2.324776 8.176254 6.230504 8.004455 4.870976 0.000000 1.779174 2.719726 1.035108 4.795429 4.513287 5.957992 6.903094 6.211804 4.103173 3.329387 2.690002 6.961531 2.080363 5.199418 6.499365 2.430267 3.791166 6.244818 6.343217 7.644512 7.581323 3.596007 8.051352 5.240779 7.354354 3.686288 1.763627 0.000000 2.783980 3.152826 4.689876 6.879518 7.311427 8.829804 9.267042 8.083817 5.580769 6.555231 4.506350 8.210903 5.112378 5.787441 7.145941 2.158335 1.104148 9.384524 9.256266 9.867490 10.011072 7.165531 9.233137 5.111054 7.535919 3.243459 5.528424 3.918768 0.000000 3.367591 2.579780 5.117023 6.077945 6.829857 8.287573 8.429633 7.087678 4.675803 6.399158 4.002556 6.957440 5.046692 4.488228 5.746979 2.217385 1.103991 8.928410 8.803544 8.991567 9.138199 7.225557 7.907236 3.639715 5.976681 2.178422 6.094508 4.534917 1.793544 0.000000 2.707861 3.217791 5.192299 6.782846 7.385664 8.880009 9.162776 7.885024 5.415342 6.783229 4.548247 7.858103 5.375222 5.388554 6.691735 2.149496 1.103104 9.334271 9.495655 9.881231 9.750566 7.498350 8.836496 4.572458 6.962947 3.332526 6.098025 4.351712 1.776623 1.796490 0.000000 0.8838424 0.3332585 0.2471605 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7781 LenP2D= 26008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.84D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -725.376380823352 -725.375140283157 0.001240540194 -725.562990958051 -0.187850674894 -725.150372390790 0.412618567262 -725.663659026457 -0.513286635667 -725.695057787491 -0.031398761035 -725.696970689114 -0.001912901623 -725.697040969031 -0.000070279917 -725.697051896899 -0.000010927869 -725.697054167407 -0.000002270507 -725.697062346969 -0.000008179562 -725.697062747561 -0.000000400592 -725.697062610696 0.000000136865 -725.697062876076 -0.000000265379 -725.697062889241 -0.000000013166 -725.697062889602 -0.000000000360 -725.697062889738 -0.000000000136 -725.697062889741 -0.000000000003 -725.697062889742 -0.000000000002 -725.697062890 19 7.227316763030e+02 -3.992446950559e+03 1.392775691494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.53537162e-01 -2.27323834e-01 -5.77863186e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 7 7 6 6 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 0.005586419 0.044313623 0.050804771 -0.005191929 0.005309245 0.003856884 0.000913715 -0.008703707 0.003096698 -0.020375187 0.006902099 0.002811758 -0.010563956 -0.018626489 -0.000200065 -0.006480320 0.007072553 0.001596373 -0.009652495 0.000647029 0.001401443 0.008764390 0.021852511 0.001027720 0.011323464 0.000629838 -0.002084999 0.014435281 0.001079226 -0.000613015 0.001710652 -0.010275389 -0.001136279 0.002055390 -0.015724282 -0.001880280 0.006184861 0.017544409 -0.002934883 0.016027238 0.009991540 -0.001531632 -0.013656810 -0.012945822 0.000001554 -0.009263292 -0.035747867 -0.049397042 0.016079614 -0.006307337 0.001876683 -0.000734021 0.001137252 0.000819552 -0.000946378 0.001327301 -0.000377191 -0.001688680 -0.000254446 -0.000540327 -0.001478935 -0.000384419 0.000784106 0.000559908 0.007361397 0.000575027 -0.006541751 -0.004078147 0.000534498 0.005615602 -0.005168103 -0.000342117 0.001618178 -0.003970106 -0.000415962 0.004938484 -0.004345524 -0.000653707 -0.005679730 0.009732275 -0.000621888 0.003127999 -0.005408108 -0.000265124 -0.001039325 0.000501876 -0.005902301 -0.003233600 -0.005054262 -0.000662650 -0.002414786 0.001591838 0.000372394 0.050804771 0.011723697 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -725.709343533681 -725.709386097842 -0.000042564161 -725.709386085195 0.000000012647 -725.709386133473 -0.000000048278 -725.709386147386 -0.000000013913 -725.709386150728 -0.000000003342 -725.709386150880 -0.000000000151 -725.709386150870 0.000000000009 -725.709386150914 -0.000000000044 -725.709386151 9 7.220743272063e+02 -3.968355565940e+03 1.381049776314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.736389 -14.043185 -13.987839 -10.008421 -9.950621 -9.937008 -9.914166 -9.909597 -9.908508 -9.907255 -9.905262 -9.904426 -9.904168 -9.901039 -9.900119 -9.895850 -9.895325 -0.948982 -0.861565 -0.827242 -0.798098 -0.738534 -0.727644 -0.685692 -0.660979 -0.652170 -0.639473 -0.588584 -0.566879 -0.549711 -0.530932 -0.509824 -0.482930 -0.474242 -0.453097 -0.432553 -0.429824 -0.414292 -0.406563 -0.405389 -0.396474 -0.376948 -0.368435 -0.362418 -0.356588 -0.351251 -0.345134 -0.330927 -0.323978 -0.318964 -0.312176 -0.296045 -0.295485 -0.291211 -0.259763 -0.247116 -0.223965 -0.210380 -0.191095 -0.157411 -0.060311 -0.032298 -0.025669 0.008401 0.041874 0.062894 0.079585 0.090383 0.093760 0.100275 0.109859 0.120501 0.128537 0.133370 0.141254 0.145671 0.147108 0.157405 0.169441 0.175424 0.181533 0.189087 0.198575 0.202070 0.204794 0.209889 0.220970 0.228370 0.242565 0.252414 0.253898 0.260923 0.262772 0.263821 0.268972 0.290392 0.292428 0.298393 0.301172 0.311428 0.313485 0.319378 0.334098 0.336570 0.340848 0.352052 0.362092 0.364088 0.367551 0.376653 0.386852 0.390814 0.397759 0.408352 0.409939 0.418046 0.421448 0.430782 0.440346 0.451942 0.461272 0.473076 0.481859 0.488426 0.493985 0.511441 0.524328 0.525432 0.534259 0.548325 0.562027 0.583610 0.599756 0.606414 0.626711 0.635403 0.643163 0.653883 0.662733 0.681086 0.696703 0.718389 0.766826 0.774200 0.794242 0.798823 0.814759 0.846391 0.851816 0.867032 0.894676 0.936270 0.949753 0.957913 0.963878 0.969822 0.992559 0.998589 1.003850 1.046462 1.049874 1.059964 1.071023 1.102160 1.110574 1.139265 1.152205 1.177009 1.180160 1.192580 1.197645 1.214304 1.219211 1.237782 1.275845 1.349484 1.428360 1.455904 1.485562 1.528811 1.662841 22.277724 22.409239 22.506945 22.574604 22.602750 22.608573 22.619100 22.625615 22.670990 22.696513 22.712920 22.754450 22.787692 22.835093 31.489655 31.528859 41.545337 29.117716 22.045211 22.046034 15.959125 15.956884 15.955604 15.952980 15.952920 15.953414 15.955301 15.957467 15.957387 15.956367 15.955146 15.954033 15.955133 15.949495 2.426499 2.075704 1.873393 1.512138 1.489959 1.590521 1.512280 1.645199 1.583146 1.640320 1.565318 1.535220 1.547140 1.436719 1.553031 1.398196 1.345747 1.535979 1.474663 1.349983 0.872762 1.302604 1.175644 1.408740 1.361135 1.244227 1.439654 1.334045 1.501981 1.710305 1.010716 1.399536 1.375592 1.420515 1.277389 1.474511 1.499764 1.597609 1.248928 1.519727 2.304382 1.335551 1.550475 1.506524 1.679201 1.751109 1.632882 1.352629 1.631647 1.206423 1.160185 1.156821 1.274549 1.203345 1.338795 1.547581 1.497273 1.192934 1.153140 1.261090 1.146725 1.270357 1.489079 1.670766 1.668971 1.495235 1.402563 1.556532 0.945395 1.418741 1.134289 1.800398 1.357719 1.367263 1.626129 1.346043 1.502815 1.358143 1.371736 1.327141 1.840479 1.581348 1.483860 1.342035 1.505037 1.643910 1.495000 1.850848 1.646243 1.989270 1.750379 2.080774 1.839007 1.866972 1.757520 2.026143 1.952819 1.868176 2.328740 1.886542 2.600059 2.010238 1.750507 2.291508 1.486464 2.256910 2.044146 2.494882 2.327278 2.377620 1.971128 2.107180 2.443754 2.258156 2.054050 1.936518 2.130946 2.294872 2.400877 2.589694 2.503714 2.600323 2.381861 2.606284 2.561177 2.606269 2.342515 2.510071 2.226191 2.807582 2.502288 2.662463 2.636163 2.805837 2.997908 3.084573 3.025569 2.891374 2.917032 2.867565 2.903678 2.832767 2.811635 2.589340 2.620015 2.770293 2.782230 2.840080 2.757964 2.707420 2.705867 2.834745 2.903235 2.941293 2.981685 2.669987 2.797129 2.816528 2.942939 3.764927 2.913729 3.598992 2.948857 5.111440 57.413022 57.405633 57.409222 57.415970 57.387138 57.403579 57.409841 57.407058 57.396616 57.387666 57.400957 57.398613 57.392679 57.384866 80.072723 80.071553 105.846894 7.220743272063D+02 PT6849.300S 2018-02-24T06:13:22.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N N C 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13248 0.85927 0.96486 0.87501 1.29268 1.05364 1.04452 0.45494 0.29268 0.33858 1.15918 0.83110 0.82620 0.73454 0.97013 1.05581 1.08418 0.11185 0.32329 0.35311 1.15912 0.83124 0.81870 0.78342 0.99999 0.95765 1.17744 0.22541 0.19012 0.54723 1.17428 0.81364 0.74984 0.48691 0.92288 0.91865 0.79956 -0.01243 0.11299 0.23101 1.17439 0.81375 0.75862 0.38846 0.90841 0.92299 0.75430 -0.11538 -0.15549 0.19319 1.17427 0.81419 0.72151 0.65891 0.85440 0.88460 0.93029 0.11414 0.16497 0.24042 1.17428 0.81418 0.72182 0.66286 0.90044 0.83774 0.92926 0.15912 0.11339 0.23823 1.17441 0.81377 0.75991 0.39109 0.89537 0.93297 0.74958 -0.13625 -0.11094 0.20175 1.17431 0.81378 0.75109 0.45794 0.91596 0.91928 0.78459 -0.23872 -0.15805 0.21979 1.17429 0.81405 0.73885 0.59530 0.89688 0.92806 0.81681 0.19860 0.22341 0.27563 1.17422 0.81402 0.74208 0.36700 0.80745 0.90154 0.89900 -0.07956 -0.00938 0.22276 1.17434 0.81411 0.74432 0.56993 0.91790 0.91993 0.79015 0.17486 0.07736 0.25916 1.17442 0.81396 0.76659 0.32735 0.88233 0.89056 0.78274 -0.02684 -0.14097 0.17714 1.17434 0.81407 0.74509 0.54681 0.92720 0.90285 0.79288 0.20961 0.05212 0.28194 1.17443 0.81413 0.75610 0.51688 0.90934 0.93539 0.74898 -0.03255 0.15857 0.24813 1.17458 0.81421 0.79299 0.23926 0.86274 0.82702 0.77757 0.09958 0.06657 0.11388 1.17419 0.81433 0.72654 0.71487 0.90538 0.90277 0.92878 0.19499 0.19198 0.22379 0.51125 0.25327 0.51138 0.25550 0.51130 0.25545 0.51131 0.25498 0.51529 0.25691 0.51611 0.24345 0.51742 0.26665 0.51680 0.26666 0.49575 0.19775 0.49919 0.20909 0.46698 0.17122 0.50386 0.24175 0.51121 0.27573 0.50371 0.23780 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 O N N C C 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 -0.308647 -0.449392 -0.690316 -0.197341 0.356763 -0.557689 -0.551333 0.328331 0.360038 -0.661884 0.160882 -0.442047 0.352713 -0.446920 -0.229397 0.231607 -0.777615 0.235487 0.233120 0.233253 0.233705 0.227804 0.240443 0.215934 0.216534 0.306506 0.291717 0.361803 0.254397 0.213052 0.258491 0.00000 -5.07128365e-01 -2.32932056e-01 -6.77888784e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2890 -0.5921 -1.7230 2.2318 -90.9632 -85.7672 -104.8553 -9.5283 -8.6948 2.1094 2.8987 8.0947 -10.9934 -9.5283 -8.6948 2.1094 -52.6973 2.7629 11.9454 -1.5454 -39.1489 -25.7159 -9.3873 -9.0707 5.6743 -0.1115 -3872.0552 -1360.5417 -188.3646 -221.5707 -75.7440 -23.3648 -38.1065 50.2926 -64.1872 -891.0910 -716.6262 -326.9283 -37.4696 22.2567 -57.7421 0 -725.7093862 5.404E-9 2.191E-5 2.1551483,6.0181879,-8.1733362,-7.0840587,-6.4643944,1.5682735 C01 [X(C14H14N2O1)] -0.5071284 -0.2329321 -0.6778888 @ -0.000006942 0.000056563 0.000015958 -0.000013333 0.000011015 0.000026252 0.000040788 0.000016015 -0.000047823 0.000047275 -0.000009751 -0.000008418 -0.000026283 0.000012138 0.000003582 0.000008249 -0.000007296 -0.000003553 0.000012030 -0.000001907 -0.000004240 -0.000016635 -0.000026657 -0.000005572 -0.000047192 0.000012323 -0.000002207 0.000013842 -0.000005762 -0.000005607 0.000049605 0.000035632 -0.000022775 -0.000002931 0.000022607 0.000005249 -0.000037324 -0.000058977 0.000036706 -0.000015091 -0.000002728 -0.000001126 0.000027403 -0.000002188 0.000001139 -0.000006344 -0.000073473 -0.000048282 -0.000063224 0.000020961 0.000045498 -0.000004345 -0.000002813 -0.000004031 0.000001182 -0.000002601 -0.000004883 -0.000002071 -0.000003173 -0.000000911 0.000000739 -0.000005806 -0.000000494 -0.000001026 0.000000000 0.000003033 0.000004003 -0.000005997 -0.000003143 -0.000000674 -0.000006326 0.000005144 -0.000001411 0.000000591 0.000000688 0.000003149 0.000001196 0.000004779 -0.000009878 0.000008480 0.000008048 0.000004279 -0.000014366 0.000022512 0.000019279 0.000004479 -0.000007173 0.000008914 0.000012551 -0.000008124 0.000013969 0.000015269 -0.000000227 212.16259999999988 AuxInfo=1/0/N:17,15,12,14,7,6,10,16,8,5,9,13,4,11,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31O1NNC3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s4;s5;s2s9;s8;s3s10s11;s9;s12s14;s1s2;s16;s6;s6;s7;s7;s10;s12;s14;s15;s2;s3;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000256443 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:17,15,12,14,7,6,10,16,8,5,9,13,4,11,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31O1NNC3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s4;s5;s2s9;s8;s3s10s11;s9;s12s14;s1s2;s16;s6;s6;s7;s7;s10;s12;s14;s15;s2;s3;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30529.inp" -scrdir="/scratch/" chk=000256443-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 000256443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 14 14 12 12 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 15.9949146 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 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 0 2 2 0 0 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 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| 0.000149 0.000043 0.011924 0.003755 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.208836e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1139.5220872103 198 464 198 60 60 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 31 31 31 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 0 212.16259999999988 AuxInfo=1/0/N:17,15,12,14,7,6,10,16,8,5,9,13,4,11,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31O1NNC3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s4;s5;s2s9;s8;s3s10s11;s9;s12s14;s1s2;s16;s6;s6;s7;s7;s10;s12;s14;s15;s2;s3;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349597 0.000000 2.721393 2.962787 0.000000 5.391574 3.738267 4.201728 0.000000 5.524895 4.303818 3.710086 1.425996 0.000000 7.024390 5.798316 5.100977 2.402624 1.527719 0.000000 7.689928 6.134668 6.152529 2.399276 2.462464 1.578554 0.000000 6.721271 4.955147 5.613729 1.420343 2.366393 2.465457 1.528894 0.000000 4.333033 2.443763 3.769368 1.427462 2.509560 3.776564 3.779964 2.518620 0.000000 4.605950 3.837361 2.438671 2.420910 1.386277 2.666435 3.836924 3.652514 2.875005 0.000000 3.044938 1.440175 2.463202 2.450946 2.871924 4.375369 4.819339 3.791516 1.441199 2.494515 0.000000 7.163415 5.212236 6.508275 2.430740 3.668101 3.851853 2.676281 1.399276 2.906790 4.841992 4.342275 0.000000 3.225715 2.529062 1.390053 2.812968 2.465808 3.951220 4.844881 4.227552 2.485307 1.452315 1.428433 5.130968 0.000000 5.015228 2.949341 5.036927 2.424129 3.768598 4.797670 4.354755 2.851487 1.438682 4.305743 2.578453 2.492345 3.850333 0.000000 6.392416 4.349694 6.234362 2.764405 4.184971 4.807278 3.919093 2.429205 2.467924 5.072302 3.833232 1.433967 4.945514 1.406533 0.000000 1.277920 1.383969 3.123201 4.973480 5.379529 6.900355 7.361854 6.229139 3.722257 4.675330 2.571613 6.492650 3.245796 4.169535 5.573288 0.000000 2.441488 2.459295 4.529233 6.167038 6.737530 8.244422 8.563576 7.310589 4.807292 6.119385 3.869306 7.351166 4.694717 4.886579 6.234663 1.526066 0.000000 7.327077 6.391259 5.416520 3.159407 2.187965 1.106039 2.230975 3.223904 4.464148 3.038863 4.953690 4.558206 4.384762 5.504859 5.524047 7.370347 8.784778 0.000000 7.580974 6.339342 5.396418 3.169050 2.190255 1.106066 2.232731 3.236627 4.477722 3.045025 4.950650 4.576361 4.382039 5.530157 5.549638 7.448711 8.772262 1.774565 0.000000 8.490205 6.788245 6.845216 3.155190 3.222025 2.231575 1.106192 2.188712 4.470693 4.549268 5.526936 3.050811 5.564307 4.934522 4.359995 8.076685 9.209775 2.973094 2.381339 0.000000 8.285678 6.859583 6.877538 3.165688 3.233657 2.233133 1.106034 2.189546 4.479813 4.558180 5.551057 3.043285 5.583979 4.930235 4.349956 8.027272 9.245565 2.381188 2.966178 1.774342 0.000000 5.107667 4.711534 2.632088 3.433138 2.173036 2.997778 4.424077 4.538587 3.971515 1.097304 3.470378 5.810865 2.190359 5.402845 6.140703 5.376909 6.843616 3.123191 3.132730 5.073347 5.076194 0.000000 8.239921 6.281031 7.580603 3.440682 4.552092 4.438694 3.010454 2.186340 4.001663 5.808839 5.437596 1.095350 6.197389 3.472762 2.196955 7.555380 8.357827 5.078886 5.096940 3.144182 3.129306 6.722961 0.000000 4.709779 2.694064 5.282595 3.437260 4.699822 5.835251 5.449948 3.946218 2.212741 5.025755 2.881024 3.468384 4.289485 1.096734 2.159077 3.721538 4.150398 6.513014 6.555079 6.021926 6.000717 6.108298 4.351021 0.000000 7.051614 5.011443 7.176957 3.861005 5.280954 5.850150 4.838212 3.417441 3.453897 6.151369 4.729537 2.183081 5.937123 2.159353 1.096704 6.146755 6.589956 6.547197 6.580308 5.184053 5.163617 7.226337 2.507068 2.459775 0.000000 3.218813 1.023994 3.870169 3.942069 4.741635 6.158817 6.279806 4.977129 2.575369 4.497430 2.073668 5.000860 3.323266 2.633478 3.976262 2.041927 2.512862 6.864849 6.670883 6.825725 7.038890 5.438561 6.014758 2.170089 4.491291 0.000000 3.527805 3.978972 1.018838 4.739386 3.958756 5.171561 6.414144 6.104314 4.555421 2.577994 3.365624 7.135338 2.071020 5.898267 7.016227 4.088490 5.463791 5.364152 5.342450 7.082350 7.112338 2.324777 8.176254 6.230504 8.004455 4.870976 0.000000 1.779175 2.719726 1.035108 4.795428 4.513287 5.957992 6.903094 6.211803 4.103173 3.329386 2.690001 6.961531 2.080364 5.199418 6.499365 2.430267 3.791167 6.244818 6.343216 7.644511 7.581322 3.596007 8.051352 5.240779 7.354354 3.686288 1.763627 0.000000 2.783979 3.152825 4.689876 6.879517 7.311427 8.829805 9.267042 8.083817 5.580769 6.555231 4.506350 8.210903 5.112378 5.787441 7.145940 2.158335 1.104148 9.384524 9.256266 9.867490 10.011072 7.165531 9.233136 5.111053 7.535919 3.243458 5.528425 3.918769 0.000000 3.367590 2.579780 5.117023 6.077944 6.829858 8.287573 8.429633 7.087677 4.675804 6.399158 4.002556 6.957440 5.046692 4.488229 5.746979 2.217385 1.103990 8.928410 8.803543 8.991567 9.138199 7.225557 7.907236 3.639715 5.976681 2.178421 6.094508 4.534917 1.793543 0.000000 2.707861 3.217791 5.192299 6.782845 7.385664 8.880009 9.162776 7.885023 5.415342 6.783229 4.548247 7.858102 5.375222 5.388554 6.691735 2.149496 1.103104 9.334271 9.495655 9.881231 9.750566 7.498350 8.836495 4.572458 6.962947 3.332525 6.098025 4.351712 1.776623 1.796490 0.000000 C14H14N2O 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 0 212.16259999999988 AuxInfo=1/0/N:17,15,12,14,7,6,10,16,8,5,9,13,4,11,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31O1NNC3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s4;s5;s2s9;s8;s3s10s11;s9;s12s14;s1s2;s16;s6;s6;s7;s7;s10;s12;s14;s15;s2;s3;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8838424 0.3332585 0.2471605 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= 8515 NPrTT= 43764 LenC2= 7781 LenP2D= 26008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.84D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -725.398011768676 -725.347110843062 0.050900925614 -725.556915113864 -0.209804270802 -725.649921645951 -0.093006532087 -725.705647431403 -0.055725785452 -725.708796619188 -0.003149187785 -725.709179513141 -0.000382893953 -725.709324880701 -0.000145367560 -725.709334365172 -0.000009484470 -725.709383429476 -0.000049064304 -725.709383314491 0.000000114984 -725.709383794279 -0.000000479788 -725.709383934681 -0.000000140402 -725.709383981562 -0.000000046881 -725.709383985360 -0.000000003798 -725.709383985464 -0.000000000104 -725.709383985493 -0.000000000030 -725.709383985525 -0.000000000032 -725.709383986 18 7.220743418135e+02 -3.968355410376e+03 1.381049597367e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023967. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.63D-15 1.04D-09 XBig12= 6.76D+02 1.45D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.63D-15 1.04D-09 XBig12= 1.60D+02 2.08D+00. 93 vectors produced by pass 2 Test12= 8.63D-15 1.04D-09 XBig12= 6.29D-01 7.15D-02. 93 vectors produced by pass 3 Test12= 8.63D-15 1.04D-09 XBig12= 2.60D-04 1.08D-03. 67 vectors produced by pass 4 Test12= 8.63D-15 1.04D-09 XBig12= 5.11D-08 3.50D-05. 10 vectors produced by pass 5 Test12= 8.63D-15 1.04D-09 XBig12= 6.23D-12 1.74D-07. 2 vectors produced by pass 6 Test12= 8.63D-15 1.04D-09 XBig12= 3.03D-15 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 451 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.018 12.470 207.164 0.492 0.216 84.394 487.434 66.679 464.867 -6.339 -1.986 143.895 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1885.900S 2018-02-24T06:21:24.000+01:00 -18.73640 -14.04319 -13.98784 -10.00843 -9.95062 -9.93700 -9.91417 -9.90960 -9.90851 -9.90726 -9.90526 -9.90443 -9.90417 -9.90104 -9.90012 -9.89585 -9.89533 -0.94899 -0.86157 -0.82724 -0.79810 -0.73853 -0.72764 -0.68569 -0.66098 -0.65217 -0.63947 -0.58858 -0.56688 -0.54971 -0.53093 -0.50983 -0.48293 -0.47424 -0.45310 -0.43256 -0.42982 -0.41429 -0.40657 -0.40539 -0.39648 -0.37695 -0.36844 -0.36242 -0.35659 -0.35125 -0.34514 -0.33093 -0.32398 -0.31897 -0.31218 -0.29605 -0.29549 -0.29121 -0.25977 -0.24712 -0.22397 -0.21039 -0.19110 -0.15741 -0.06031 -0.03231 -0.02567 0.00840 0.04188 0.06289 0.07958 0.09038 0.09376 0.10027 0.10986 0.12051 0.12854 0.13337 0.14126 0.14567 0.14710 0.15741 0.16945 0.17542 0.18153 0.18908 0.19858 0.20207 0.20479 0.20989 0.22097 0.22837 0.24257 0.25243 0.25389 0.26092 0.26279 0.26381 0.26897 0.29038 0.29239 0.29839 0.30115 0.31140 0.31347 0.31938 0.33412 0.33659 0.34085 0.35204 0.36208 0.36410 0.36753 0.37665 0.38685 0.39080 0.39774 0.40835 0.40994 0.41803 0.42146 0.43077 0.44034 0.45195 0.46126 0.47305 0.48187 0.48842 0.49397 0.51143 0.52433 0.52543 0.53426 0.54832 0.56202 0.58361 0.59975 0.60641 0.62671 0.63540 0.64317 0.65389 0.66273 0.68104 0.69670 0.71839 0.76681 0.77419 0.79420 0.79883 0.81477 0.84641 0.85181 0.86701 0.89467 0.93627 0.94975 0.95792 0.96388 0.96981 0.99255 0.99860 1.00388 1.04646 1.04987 1.05996 1.07102 1.10217 1.11057 1.13927 1.15221 1.17702 1.18018 1.19254 1.19761 1.21429 1.21922 1.23776 1.27585 1.34947 1.42839 1.45591 1.48552 1.52880 1.66286 22.27772 22.40923 22.50694 22.57460 22.60275 22.60857 22.61910 22.62561 22.67099 22.69651 22.71292 22.75445 22.78769 22.83509 31.48965 31.52885 41.54533 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 O N N C C 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 -0.308597 -0.449379 -0.690208 -0.197584 0.356950 -0.557689 -0.551390 0.328475 0.359970 -0.661718 0.161156 -0.442100 0.352361 -0.446926 -0.229411 0.231440 -0.777579 0.235465 0.233104 0.233265 0.233717 0.227799 0.240447 0.215917 0.216535 0.306509 0.291725 0.361804 0.254395 0.213052 0.258494 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C C C C C C C C C -0.308597 -0.142870 -0.036679 -0.197584 0.356950 -0.089120 -0.084409 0.328475 0.359970 -0.433918 0.161156 -0.201652 0.352361 -0.231009 -0.012875 0.231440 -0.051638 0.00000 5.04336900e-01 2.64203477e-01 -6.68252408e-01 2.56017698e+02 1.24699117e+01 2.07163720e+02 4.92169834e-01 2.15657684e-01 8.43939664e+01 -8.0244 -0.0009 -0.0007 -0.0005 2.0962 2.9309 55.4367 68.3287 78.3421 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.4198 68.3261 78.3411 84.4389 112.5950 153.5612 192.2712 215.1901 244.3159 274.3968 311.0420 340.8357 372.4504 431.7142 452.7656 454.9021 474.0959 490.7205 547.1317 556.1506 564.1601 574.9329 597.2866 603.2118 643.4817 676.6868 706.4902 748.7466 753.3658 772.0188 780.4899 808.0938 829.6526 843.8366 863.8310 881.0058 946.0715 958.5688 963.8079 996.5249 1010.1615 1024.0987 1040.0087 1054.9094 1069.4963 1103.1306 1142.5066 1184.6604 1187.5655 1203.0374 1217.7122 1220.1474 1249.0677 1285.4134 1294.4819 1322.3052 1376.0911 1389.7126 1400.3629 1426.8384 1446.9147 1447.9789 1459.0071 1466.7149 1469.5993 1486.9688 1504.5697 1509.2880 1579.1057 1604.2222 1612.0066 1642.2440 1665.0291 2989.3647 2994.3894 3002.5282 3032.3130 3054.4248 3091.8744 3101.5908 3113.8374 3117.4313 3132.1072 3151.3645 3267.6918 3499.2826 3607.2795 3.4634 3.6096 1.3253 1.8991 3.1038 4.3349 4.0510 3.1554 4.2746 6.2893 4.2621 3.5876 4.0435 4.9451 4.8783 3.4188 4.2139 1.1581 3.7264 4.0264 5.6537 3.2866 3.0989 5.5875 1.3570 2.9844 4.8360 3.4982 1.9435 1.4893 1.3144 3.9868 2.2312 4.3001 1.5893 1.4018 4.4851 3.8062 1.3563 1.6758 1.9728 3.7350 1.6150 2.3273 3.0397 2.0046 1.1750 2.6807 1.1963 1.1034 1.5091 1.2676 2.1613 1.9811 1.7942 3.3481 3.0619 1.2229 3.2098 5.9665 1.1842 1.0506 2.3681 1.1321 1.1899 4.6592 2.3946 4.3389 3.1053 7.2510 6.9376 6.6612 1.3268 1.0591 1.0362 1.0618 1.1026 1.1023 1.0994 1.0992 1.0851 1.0915 1.0915 1.0979 1.0648 1.0758 1.0865 0.0063 0.0099 0.0048 0.0080 0.0232 0.0602 0.0882 0.0861 0.1503 0.2790 0.2429 0.2456 0.3305 0.5430 0.5892 0.4168 0.5580 0.1643 0.6572 0.7338 1.0602 0.6401 0.6514 1.1979 0.3311 0.8052 1.4222 1.1555 0.6499 0.5230 0.4718 1.5339 0.9049 1.8041 0.6987 0.6411 2.3652 2.0606 0.7423 0.9805 1.1861 2.3079 1.0292 1.5259 2.0485 1.4373 0.9037 2.2166 0.9941 0.9409 1.3185 1.1119 1.9868 1.9286 1.7714 3.4491 3.4161 1.3915 3.7085 7.1569 1.4607 1.2978 2.9701 1.4349 1.5141 6.0697 3.1939 5.8234 4.5622 10.9946 10.6217 10.5847 2.1672 5.5763 5.4742 5.6397 5.9732 6.0592 6.1921 6.2299 6.1988 6.2499 6.3088 6.4240 6.6989 7.7617 8.3301 0.5910 7.2244 0.0473 0.7685 0.4574 7.1580 3.7450 8.2672 3.1024 2.7481 1.0850 5.4645 6.3402 3.1214 0.5869 0.8146 8.9747 76.1111 3.6786 8.2448 1.8801 4.7122 5.9943 10.9720 52.4586 25.1827 2.9374 48.8989 17.8473 77.2736 161.4935 5.0149 1.5790 1.9968 30.2349 16.7691 1.3083 11.0972 1.0528 3.6469 0.0125 1.6434 17.6451 3.1864 1.9866 17.7590 0.5895 3.1028 6.4835 0.0187 0.0625 2.3853 3.6555 19.8398 27.1992 44.0796 12.3603 56.8949 5.9896 87.5091 6.8241 16.6047 133.6896 19.7075 21.2884 44.8383 214.2568 7.2513 193.9224 53.3443 5.0930 249.8993 53.5201 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