Gaussian 09 GINC-KIMIK2075 CBGUSER 000065979 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.14849999999996 0 1 AuxInfo=1/0/N:6,12,7,10,4,11,14,15,8,5,9,13,2,3,1/CRV:2.3,4.3,6.3,9.3,10.3,11.3,12.3,14.2/rA:30NNN2CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5s7;s1s5;s8;s9;s10s11;s1s2s3;s2;s3s14;s4;s4;s6;s6;s7;s7;s10;s1;s11;s12;s14;s14;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28952.inp" -scrdir="/scratch/" chk=000065979.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000065979 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 14 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 14.0030740 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 2 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 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 1 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 10 10 11 11 12 14 14 14 15 15 9 13 23 13 14 30 13 15 5 6 16 17 8 9 7 18 19 8 20 21 10 11 12 22 12 24 25 15 26 27 28 29 1.4064 1.3477 1.0157 1.3627 1.4311 1.0124 1.3116 1.4944 1.4962 1.5361 1.0936 1.0949 1.3997 1.3845 1.536 1.0945 1.0991 1.4961 1.0947 1.0935 1.3846 1.3966 1.3964 1.0847 1.404 1.0854 1.0868 1.5341 1.0939 1.0939 1.0952 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 13 13 14 13 5 5 5 6 6 16 4 4 8 4 4 4 7 7 18 6 6 6 8 8 20 5 5 7 1 1 5 8 8 12 9 9 12 10 10 11 1 1 2 2 2 2 15 15 26 3 3 3 14 14 28 1 1 1 2 2 2 3 4 4 4 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 14 14 14 15 15 15 15 15 15 13 23 23 14 30 30 15 6 16 17 16 17 17 8 9 9 7 18 19 18 19 19 8 20 21 20 21 21 7 10 10 5 11 11 12 22 22 12 24 24 11 25 25 2 3 3 15 26 27 26 27 27 14 28 29 28 29 29 127.7922 114.2787 117.2952 110.5419 125.7564 123.701 104.3428 101.1455 112.9117 110.1954 110.9832 111.1642 110.1703 110.8623 128.0346 121.065 106.7366 112.4319 109.0532 112.4384 109.049 107.0717 101.148 111.1911 111.3957 110.1428 112.574 110.1232 110.8663 121.0508 128.0446 121.4532 120.2729 118.2736 118.2818 121.1789 120.5389 120.6607 122.3316 116.9305 120.6627 119.7115 119.6182 117.1185 126.7821 116.0993 101.2062 111.5181 111.4828 111.5587 111.538 109.3695 107.8093 109.4243 109.4109 110.9799 110.9793 108.2192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 23 23 9 9 23 23 14 14 30 30 13 13 13 30 30 30 15 15 13 13 13 6 6 16 16 17 17 5 5 5 16 16 16 17 17 17 4 4 9 9 4 4 8 8 4 4 4 18 18 18 19 19 19 6 6 20 20 21 21 5 5 7 7 1 1 5 5 8 8 22 22 9 9 24 24 2 2 2 26 26 26 27 27 27 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 13 13 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 5 11 5 11 2 3 2 3 1 3 1 3 15 26 27 15 26 27 1 2 14 28 29 8 9 8 9 8 9 7 18 19 7 18 19 7 18 19 7 10 7 10 1 11 1 11 8 20 21 8 20 21 8 20 21 5 10 5 10 5 10 12 22 12 22 12 24 12 24 11 25 11 25 10 25 10 25 3 28 29 3 28 29 3 28 29 150.2443 -29.9296 -20.2924 159.5336 179.8603 -0.0657 -9.8492 170.2248 -179.86 0.074 -0.1622 179.7718 -0.1793 -118.9153 118.517 -179.8846 61.3794 -61.1882 -179.9967 0.0767 -0.1868 -120.9866 120.6045 18.1075 -164.1488 136.7608 -45.4955 -99.5741 78.1696 -29.1409 -152.8752 88.5319 -149.1767 87.0891 -31.5038 87.833 -35.9013 -154.4941 0.0135 177.9352 -177.9119 0.0099 1.6863 -178.1431 179.2248 -0.6046 29.1489 -87.777 148.979 152.8792 35.9533 -87.2907 -88.5267 154.5474 31.3034 -18.1294 164.1315 99.5623 -78.1767 -137.1156 45.1453 0.5862 -179.1579 178.1201 -1.624 -179.2301 -2.5233 0.6014 177.3081 -0.5844 -179.57 179.1614 0.1758 -0.0084 178.9781 -176.8874 2.0991 0.2198 120.0404 -119.5841 118.9266 -121.2528 -0.8773 -118.4368 1.3838 121.7593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36945 LenC2= 6673 LenP2D= 22475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.97D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00220 0.00430 0.00722 0.00961 0.01120 0.01376 0.01648 0.01696 0.01936 0.02043 0.02106 0.02136 0.02200 0.02304 0.02419 0.02605 0.03246 0.03441 0.04474 0.04741 0.04972 0.05237 0.05742 0.05957 0.06063 0.06137 0.06995 0.07328 0.08103 0.08172 0.08390 0.08599 0.09285 0.10925 0.11060 0.11513 0.12689 0.14768 0.15860 0.15986 0.16005 0.21844 0.22095 0.22405 0.23198 0.23533 0.23708 0.23987 0.24860 0.26736 0.27716 0.27822 0.28360 0.30051 0.31153 0.33253 0.33793 0.33953 0.33992 0.34196 0.34263 0.34313 0.34316 0.34363 0.34388 0.34425 0.35109 0.35189 0.35773 0.35817 0.40206 0.42588 0.43878 0.44905 0.45016 0.45669 0.46639 0.47146 0.47681 0.48694 0.51603 0.56425 0.59813 RFO step: Lambda=-4.99263117D-08. 1 2 0.00078408 0.00000069 0.00000149 0.00000136 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 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 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 2.68342 2.62968 1.92784 2.68580 2.80723 1.93178 2.49330 2.82778 2.88414 2.95260 2.09606 2.09906 2.67179 2.68182 2.94820 2.08644 2.08951 2.88144 2.09628 2.08830 2.66485 2.68754 2.67664 2.07059 2.66934 2.06506 2.07169 2.98004 2.08575 2.09562 2.08739 2.09092 2.23984 2.01696 2.02277 1.87971 2.10881 2.08506 1.85644 1.79650 1.98888 1.93407 1.94135 1.93510 1.86898 1.93373 2.24511 2.10403 1.83672 1.96521 1.90200 1.97083 1.90591 1.88188 1.80335 1.93372 1.96372 1.92394 1.97331 1.86687 1.92264 2.10964 2.25055 2.05828 2.14822 2.07668 2.06484 2.11128 2.10704 2.08728 2.07053 2.12534 2.12372 2.08934 2.07011 2.03530 2.22103 2.02642 1.77108 1.94601 1.94213 1.95943 1.94896 1.89508 1.86773 1.92335 1.90211 1.95618 1.93602 1.87829 -3.14033 -0.00162 0.09715 -3.04732 3.07813 -0.09673 -0.15963 2.94870 -3.02782 0.14326 -0.54341 2.62766 -0.19217 -2.28140 1.88310 -2.68710 1.50685 -0.61183 -3.12131 -0.01283 -0.11467 -2.24579 1.98000 0.28373 -2.88496 2.38806 -0.78063 -1.78588 1.32861 -0.45468 -2.60852 1.58750 -2.59130 1.53804 -0.54912 1.61421 -0.53964 -2.62681 0.00822 3.12382 -3.10879 0.00681 0.00723 -3.13160 3.11940 -0.01943 0.46129 -1.59894 2.59534 2.61154 0.55132 -1.53759 -1.57822 2.64474 0.55583 -0.29747 2.87281 1.76957 -1.34334 -2.42510 0.74518 0.00706 3.14092 3.11727 -0.03204 -3.12055 0.03058 0.01813 -3.11392 -0.00826 3.12755 3.14104 -0.00634 -0.00441 -3.14028 3.12733 -0.00854 0.18718 2.29760 -1.88563 2.26686 -1.90590 0.19405 -1.88320 0.22722 2.32717 0.00001 0.00005 -0.00001 -0.00004 0.00004 0.00002 0.00003 0.00004 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00009 0.00021 -0.00002 -0.00025 0.00008 0.00005 0.00005 0.00007 0.00002 -0.00009 -0.00004 0.00006 -0.00003 0.00010 -0.00007 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00003 -0.00004 -0.00006 -0.00001 0.00001 0.00001 0.00001 0.00030 -0.00002 -0.00006 -0.00002 -0.00007 -0.00011 0.00009 0.00003 0.00007 -0.00056 -0.00029 -0.00005 -0.00001 0.00018 -0.00019 0.00008 0.00001 -0.00007 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0.00005 0.00004 0.00000 -0.00185 -0.00197 -0.00178 -0.00208 -0.00219 -0.00201 -0.00202 -0.00214 -0.00195 2.68348 2.62984 1.92781 2.68564 2.80742 1.93187 2.49335 2.82792 2.88417 2.95248 2.09602 2.09913 2.67176 2.68192 2.94813 2.08641 2.08952 2.88144 2.09632 2.08831 2.66489 2.68748 2.67657 2.07058 2.66937 2.06507 2.07170 2.98031 2.08573 2.09552 2.08739 2.09084 2.23979 2.01704 2.02279 1.87968 2.10818 2.08469 1.85645 1.79648 1.98906 1.93386 1.94148 1.93506 1.86893 1.93366 2.24520 2.10400 1.83669 1.96524 1.90195 1.97090 1.90583 1.88194 1.80331 1.93382 1.96375 1.92387 1.97340 1.86677 1.92265 2.10964 2.25055 2.05815 2.14832 2.07671 2.06485 2.11129 2.10702 2.08724 2.07042 2.12549 2.12375 2.08933 2.07009 2.03521 2.22085 2.02668 1.77128 1.94581 1.94213 1.95920 1.94909 1.89518 1.86771 1.92325 1.90212 1.95622 1.93590 1.87848 -3.14045 -0.00160 0.09635 -3.04798 3.07777 -0.09724 -0.15930 2.94888 -3.02887 0.14236 -0.54596 2.62526 -0.19053 -2.27952 1.88500 -2.68388 1.51032 -0.60834 -3.12152 -0.01321 -0.11325 -2.24434 1.98128 0.28400 -2.88499 2.38858 -0.78041 -1.78545 1.32874 -0.45498 -2.60890 1.58705 -2.59188 1.53738 -0.54984 1.61364 -0.54029 -2.62752 0.00809 3.12353 -3.10865 0.00679 0.00774 -3.13123 3.11959 -0.01938 0.46151 -1.59865 2.59567 2.61183 0.55166 -1.53720 -1.57788 2.64515 0.55628 -0.29753 2.87292 1.76958 -1.34316 -2.42522 0.74523 0.00707 3.14087 3.11710 -0.03229 -3.12078 0.03040 0.01804 -3.11396 -0.00831 3.12754 3.14106 -0.00628 -0.00432 -3.14023 3.12738 -0.00853 0.18533 2.29563 -1.88741 2.26479 -1.90810 0.19205 -1.88522 0.22508 2.32522 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000010 0.005026 0.000784 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.555322e-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 1 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 10 10 11 11 12 14 14 14 15 15 9 13 23 13 14 30 13 15 5 6 16 17 8 9 7 18 19 8 20 21 10 11 12 22 12 24 25 15 26 27 28 29 1.42 1.3916 1.0202 1.4213 1.4855 1.0223 1.3194 1.4964 1.5262 1.5624 1.1092 1.1108 1.4139 1.4192 1.5601 1.1041 1.1057 1.5248 1.1093 1.1051 1.4102 1.4222 1.4164 1.0957 1.4126 1.0928 1.0963 1.577 1.1037 1.109 1.1046 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 13 13 13 14 13 5 5 5 6 6 16 4 4 8 4 4 4 7 7 18 6 6 6 8 8 20 5 5 7 1 1 5 8 8 12 9 9 12 10 10 11 1 1 2 2 2 2 15 15 26 3 3 3 14 14 28 1 1 1 2 2 2 3 4 4 4 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 14 14 14 15 15 15 15 15 15 13 23 23 14 30 30 15 6 16 17 16 17 17 8 9 9 7 18 19 18 19 19 8 20 21 20 21 21 7 10 10 5 11 11 12 22 22 12 24 24 11 25 25 2 3 3 15 26 27 26 27 27 14 28 29 28 29 29 128.3332 115.5633 115.8963 107.6996 120.8261 119.4649 106.3662 102.9318 113.9543 110.8139 111.2311 110.8732 107.0845 110.7947 128.6353 120.5522 105.2362 112.5981 108.9765 112.9203 109.2008 107.824 103.3244 110.7942 112.5131 110.2336 113.0621 106.9639 110.1593 120.8736 128.947 117.9309 123.0838 118.9851 118.3066 120.9673 120.7245 119.5921 118.6324 121.7732 121.6799 119.7105 118.6088 116.6141 127.2556 116.1052 101.4754 111.4984 111.2759 112.267 111.667 108.5802 107.013 110.2 108.983 112.081 110.9256 107.6181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 23 23 9 9 23 23 14 14 30 30 13 13 13 30 30 30 15 15 13 13 13 6 6 16 16 17 17 5 5 5 16 16 16 17 17 17 4 4 9 9 4 4 8 8 4 4 4 18 18 18 19 19 19 6 6 20 20 21 21 5 5 7 7 1 1 5 5 8 8 22 22 9 9 24 24 2 2 2 26 26 26 27 27 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 13 13 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 5 11 5 11 2 3 2 3 1 3 1 3 15 26 27 15 26 27 1 2 14 28 29 8 9 8 9 8 9 7 18 19 7 18 19 7 18 19 7 10 7 10 1 11 1 11 8 20 21 8 20 21 8 20 21 5 10 5 10 5 10 12 22 12 22 12 24 12 24 11 25 11 25 10 25 10 25 3 28 29 3 28 29 3 28 -179.9278 -0.0929 5.5664 -174.5986 176.3636 -5.5423 -9.1461 168.948 -173.4812 8.208 -31.1353 150.554 -11.0104 -130.7147 107.894 -153.9597 86.3361 -35.0553 -178.8378 -0.7353 -6.57 -128.6744 113.4456 16.2564 -165.2963 136.826 -44.7267 -102.3234 76.1239 -26.051 -149.4572 90.9568 -148.4703 88.1235 -31.4625 92.4874 -30.9189 -150.5049 0.4711 178.9818 -178.1206 0.3902 0.4142 -179.4277 178.7286 -1.1133 26.4298 -91.6123 148.7019 149.6303 31.5882 -88.0976 -90.4252 151.5327 31.8469 -17.0437 164.5999 101.3889 -76.9675 -138.9479 42.6957 0.4043 179.9617 178.6066 -1.836 -178.7944 1.7524 1.0388 -178.4144 -0.4733 179.1954 179.9683 -0.3631 -0.2525 -179.9247 179.183 -0.4892 10.7247 131.6426 -108.0386 129.8818 -109.2003 11.1184 -107.8994 13.0185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14849999999996 AuxInfo=1/0/N:6,12,7,10,4,11,14,15,8,5,9,13,2,3,1/CRV:2.3,4.3,6.3,9.3,10.3,11.3,12.3,14.2/rA:30NNN2CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5s7;s1s5;s8;s9;s10s11;s1s2s3;s2;s3s14;s4;s4;s6;s6;s7;s7;s10;s1;s11;s12;s14;s14;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.312450 0.000000 2.377684 2.269341 0.000000 3.040481 5.021944 5.191283 0.000000 2.434498 4.707623 4.287921 1.496198 0.000000 4.433809 6.464737 6.384138 1.536145 2.342415 0.000000 4.811580 7.056928 6.573203 2.465397 2.385189 1.536050 0.000000 3.717851 6.009744 5.255135 2.385223 1.399679 2.342298 1.496088 0.000000 1.406398 3.662651 2.995492 2.589981 1.384482 3.691201 3.698750 2.423999 0.000000 4.234589 6.450793 5.255635 3.698872 2.423960 3.691228 2.590126 1.384633 2.828276 0.000000 2.430792 4.323419 2.950791 3.821958 2.387263 4.657125 4.250681 2.768474 1.396587 2.433218 0.000000 3.718639 5.717478 4.238522 4.250722 2.768397 4.657080 3.821907 2.387316 2.433374 1.396381 1.403952 0.000000 1.347671 1.362703 1.311618 4.303839 3.666484 5.656934 6.041614 4.863137 2.473282 5.171133 2.997395 4.384314 0.000000 3.549066 1.431083 2.447259 6.354963 5.922929 7.743901 8.283830 7.149263 4.769655 7.425661 5.148667 6.525960 2.296418 0.000000 3.546963 2.292300 1.494447 6.433865 5.688519 7.689787 8.002979 6.724605 4.421471 6.747917 4.422485 5.697207 2.219201 1.534059 0.000000 2.927656 4.542258 4.953010 1.093621 2.169945 2.181494 3.376912 3.240897 2.892134 4.480454 4.222138 4.861991 4.005791 5.837197 6.043682 0.000000 3.302065 5.172152 5.634165 1.094865 2.137377 2.184701 2.954232 2.973706 3.036967 4.226364 4.264039 4.740226 4.609209 6.577231 6.818295 1.794566 0.000000 5.238873 7.165858 7.320382 2.200215 3.294447 1.094543 2.200210 3.294383 4.626636 4.626770 5.650293 5.650278 6.488213 8.495770 8.577625 2.731726 2.431219 0.000000 4.726577 6.615522 6.421203 2.161007 2.815406 1.099057 2.160870 2.815204 4.033488 4.033316 4.950852 4.950748 5.804399 7.797481 7.677046 2.353999 3.046537 1.764158 0.000000 5.302945 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3.409454 3.297221 2.975618 4.559508 4.328549 4.948815 4.212479 6.137397 6.435829 0.000000 3.276930 5.093000 5.640425 1.110777 2.183567 2.216259 3.014486 3.046495 3.103871 4.326091 4.369512 4.839881 4.574939 6.503482 6.804008 1.785506 0.000000 5.269788 7.257286 7.624668 2.232945 3.359211 1.104094 2.234877 3.364815 4.725440 4.723100 5.776458 5.758334 6.649306 8.705020 8.894922 2.782682 2.444839 0.000000 4.804360 6.867965 7.002650 2.188024 2.912334 1.105722 2.188899 2.913988 4.172917 4.162844 5.121203 5.101280 6.142801 8.280385 8.303289 2.391126 3.071122 1.785782 0.000000 5.346210 7.627836 7.329821 3.004524 3.021570 2.212089 1.109304 2.173826 4.304978 3.095594 4.840757 4.342425 6.671932 8.911409 8.747248 4.046978 3.153702 2.448678 3.072618 0.000000 5.698198 8.051420 7.583484 3.416934 3.287619 2.230574 1.105083 2.205978 4.557601 2.947288 4.957936 4.297523 7.016038 9.336448 9.041004 4.201297 4.059099 2.798412 2.414424 1.779637 0.000000 5.373227 7.686897 6.439984 4.605901 3.452936 4.330850 2.942979 2.186154 3.954595 1.095707 3.461869 2.189215 6.363477 8.651496 7.925337 5.452999 5.153632 5.166099 4.656536 3.242939 2.902800 0.000000 1.020169 2.504794 3.283981 2.590313 2.549024 4.107548 4.774177 3.959307 2.075416 4.780076 3.376647 4.524705 2.053591 3.947573 4.277984 2.238632 2.755095 4.771376 4.415145 5.288306 5.676198 5.856735 0.000000 2.730914 4.158062 2.228930 4.812232 3.431761 5.815304 5.427406 3.919828 2.169384 3.466739 1.092783 2.194332 2.755099 4.659009 3.637461 5.091646 5.206268 6.789235 6.103254 5.914170 6.039442 4.373400 3.730706 0.000000 4.656606 6.557937 4.740608 5.415804 3.903750 5.808846 4.812367 3.423587 3.435791 2.178829 2.163369 1.096293 5.139023 7.164565 6.113083 6.031670 5.917036 6.785368 6.096794 5.199264 5.080829 2.519597 5.490408 2.513138 0.000000 4.413875 2.150991 3.299209 7.178349 6.836674 8.668757 9.224119 8.115174 5.684829 8.427098 6.105481 7.509924 3.177121 1.103732 2.241458 6.661653 7.229445 9.338354 8.818564 9.735972 10.054752 9.495183 4.590041 5.507807 8.015887 0.000000 4.227828 2.152228 3.145324 6.987334 6.589287 8.533767 8.945469 7.823973 5.428748 8.095137 5.800260 7.173130 3.023811 1.108953 2.237847 6.699586 6.810778 9.135257 8.903300 9.268030 9.876610 9.146183 4.497974 5.212087 7.662935 1.796665 0.000000 4.370200 3.222006 2.144959 7.378949 6.503103 8.789566 8.843623 7.472009 5.114836 7.324540 4.875272 6.115752 3.062360 2.239781 1.104601 7.269085 7.434557 9.594359 9.099341 9.235611 9.637434 8.274380 5.089523 3.950968 6.294640 2.930687 2.412921 0.000000 4.251020 3.043318 2.130878 7.233854 6.425205 8.582983 8.786591 7.445620 5.069334 7.374886 4.938915 6.214572 2.952240 2.226542 1.106469 6.916145 7.507445 9.452965 8.677885 9.371605 9.478158 8.347446 4.878470 4.068959 6.455557 2.398687 3.043712 1.784453 0.000000 2.654427 1.022254 3.219433 4.879908 4.869380 6.428910 7.118805 6.248069 4.051626 6.886324 4.970473 6.321017 2.134016 2.178471 3.309371 4.435227 4.708300 6.939530 6.762313 7.498146 8.067433 7.977280 2.424001 4.827930 7.103835 2.730510 2.463724 4.037029 4.033357 0.000000 1.3992259 0.3218996 0.2648450 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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36945 LenC2= 6640 LenP2D= 22207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.03D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -629.370513789079 -629.386935842713 -0.016422053634 -629.574729137475 -0.187793294761 -628.991170772936 0.583558364538 -629.604450754815 -0.613279981879 -629.663674072877 -0.059223318062 -629.664005250777 -0.000331177900 -629.664056425110 -0.000051174333 -629.664078375397 -0.000021950287 -629.664180177408 -0.000101802010 -629.664180380506 -0.000000203098 -629.664180571671 -0.000000191166 -629.664180755551 -0.000000183880 -629.664180778861 -0.000000023310 -629.664180779400 -0.000000000540 -629.664180779457 -0.000000000057 -629.664180779481 -0.000000000024 -629.664180779 17 6.276518790995e+02 -3.379352200216e+03 1.164903862214e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.10803601e-01 -1.61914460e+00 5.78380939e-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 7 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 -0.036835343 -0.019994386 0.011180939 0.002086323 -0.033199559 0.014647175 0.003556782 0.010619610 -0.004191780 -0.001409392 -0.000033166 -0.005075569 -0.003599401 -0.006633553 0.001537740 -0.011336686 -0.016558818 -0.004150884 0.002345764 -0.003910597 -0.004561939 -0.002720348 0.002790254 0.002784971 0.017261208 0.011214889 -0.000585004 -0.008164523 0.010580438 -0.002005425 0.000561351 0.026957352 0.004253719 0.005964112 0.003317052 0.001311696 0.002314346 0.020403676 -0.008379929 0.019160692 -0.005794682 -0.000670666 -0.001379980 0.017302282 -0.007980116 0.006029852 -0.007219792 -0.000890537 0.000804880 -0.007041985 0.007783206 -0.004002980 -0.006205879 0.001231345 0.000987302 0.000012647 -0.004472934 -0.007343670 -0.000004918 0.005605022 -0.007607251 0.002739958 -0.001374109 -0.006693805 0.003829575 -0.001390275 0.001177297 -0.004576125 0.000380567 0.007208252 -0.003963518 -0.003149566 0.001955542 0.005931443 0.000130437 0.006533160 -0.005453693 -0.004379189 0.008025144 -0.001093193 0.005369582 0.003396446 0.006320349 0.001113504 0.001882277 0.002888051 -0.006332139 -0.000157352 -0.003223713 0.002260157 0.036835343 0.009135941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -629.682847163481 -629.682866661215 -0.000019497734 -629.682866328194 0.000000333021 -629.682866853649 -0.000000525456 -629.682866874495 -0.000000020845 -629.682866880232 -0.000000005738 -629.682866880465 -0.000000000233 -629.682866880480 -0.000000000015 -629.682866880479 0.000000000001 -629.682866880 9 6.265088542952e+02 -3.342301348841e+03 1.147028874492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 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= 16290 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 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 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0.25446 1.17443 0.81434 0.78530 0.18284 0.83973 0.87128 0.82718 -0.01827 0.08477 0.18411 1.17436 0.81425 0.73393 0.62720 0.80994 0.86061 0.94778 0.08668 0.11914 0.22018 1.17436 0.81420 0.73747 0.64120 0.80512 0.86980 0.94995 0.09773 0.13154 0.23655 0.51406 0.27897 0.51099 0.26042 0.51541 0.26792 0.51466 0.26062 0.51107 0.26584 0.51309 0.26332 0.51648 0.24720 0.49821 0.19371 0.50380 0.17367 0.51654 0.26477 0.51649 0.25346 0.51584 0.26640 0.51534 0.26207 0.51468 0.25904 0.49773 0.22440 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 N 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 -0.455024 -0.445731 -0.151358 -0.546096 0.052685 -0.448489 -0.546594 0.341374 0.269484 -0.467290 -0.358871 -0.230179 0.254290 -0.394071 -0.457926 0.206971 0.228592 0.216669 0.224715 0.223094 0.223590 0.236317 0.308080 0.322524 0.218691 0.230050 0.217765 0.222584 0.226282 0.277872 0.00000 3.46818407e-01 -1.52203119e+00 4.75714226e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8815 -3.8686 1.2091 4.1479 -73.2235 -82.7778 -92.2628 -4.1010 3.1615 -1.9041 9.5312 -0.0231 -9.5081 -4.1010 3.1615 -1.9041 38.7491 5.5502 15.5383 -4.2265 -7.5562 14.1153 2.1634 -3.6953 9.7620 -4.8850 -3893.2373 -1003.6320 -140.6941 -63.6940 21.9867 -78.4545 -2.7284 0.5869 10.4076 -868.6580 -733.0014 -211.2409 -16.8607 16.0147 0.3983 0 -629.6828669 5.413E-9 2.585E-5 7.0861964,-0.0171876,-7.0690088,-3.0489827,2.3504949,-1.4156198 C01 [X(C12H15N3)] 0.3468184 -1.5220312 0.4757142 @ -0.000045114 -0.000039327 -0.000071175 -0.000050605 -0.000000968 -0.000055609 -0.000054650 0.000036449 0.000015202 -0.000027446 -0.000002908 -0.000047771 -0.000023330 -0.000015026 -0.000004818 0.000006057 0.000001273 0.000016934 0.000016254 -0.000014181 -0.000021613 0.000009436 -0.000022917 -0.000004004 0.000027627 0.000065506 0.000010686 0.000018149 0.000027225 0.000001665 0.000002482 0.000005601 0.000002272 -0.000033382 -0.000018305 -0.000008539 0.000085920 -0.000050271 0.000018442 0.000051123 -0.000004415 0.000042110 0.000067690 0.000036345 -0.000012423 -0.000000550 -0.000002498 0.000014481 -0.000000699 0.000001501 0.000019316 0.000001571 0.000004723 -0.000003780 0.000003387 0.000008252 -0.000003390 -0.000008253 0.000011551 0.000002974 -0.000009053 0.000001417 0.000002066 0.000003054 0.000002276 -0.000005824 0.000000047 0.000007064 0.000049182 0.000011544 -0.000012123 0.000005467 0.000003574 0.000003546 -0.000003241 -0.000015191 0.000006274 -0.000008197 -0.000006337 -0.000010326 -0.000008857 -0.000013577 -0.000007385 0.000008781 -0.000007017 -0.000016837 0.000008081 -0.000012713 -0.000001515 0.000041583 186.14849999999996 AuxInfo=1/0/N:6,12,7,10,4,11,14,15,8,5,9,13,2,3,1/CRV:2.3,4.3,6.3,9.3,10.3,11.3,12.3,14.2/rA:30NNN2CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5s7;s1s5;s8;s9;s10s11;s1s2s3;s2;s3s14;s4;s4;s6;s6;s7;s7;s10;s1;s11;s12;s14;s14;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000065979 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H15N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.14849999999996 0 1 AuxInfo=1/0/N:6,12,7,10,4,11,14,15,8,5,9,13,2,3,1/CRV:2.3,4.3,6.3,9.3,10.3,11.3,12.3,14.2/rA:30NNN2CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5s7;s1s5;s8;s9;s10s11;s1s2s3;s2;s3s14;s4;s4;s6;s6;s7;s7;s10;s1;s11;s12;s14;s14;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30218.inp" -scrdir="/scratch/" chk=000065979-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 000065979 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 14 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 14.0030740 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 2 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 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| 0.000122 0.000035 0.017624 0.004950 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.938856e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 939.0807453021 180 420 180 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14849999999996 AuxInfo=1/0/N:6,12,7,10,4,11,14,15,8,5,9,13,2,3,1/CRV:2.3,4.3,6.3,9.3,10.3,11.3,12.3,14.2/rA:30NNN2CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5s7;s1s5;s8;s9;s10s11;s1s2s3;s2;s3s14;s4;s4;s6;s6;s7;s7;s10;s1;s11;s12;s14;s14;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.393422 0.000000 2.429038 2.326170 0.000000 3.037859 5.087607 5.411531 0.000000 2.432751 4.801728 4.471981 1.526222 0.000000 4.478689 6.609804 6.755606 1.562447 2.416178 0.000000 4.830731 7.164815 6.828723 2.481215 2.410373 1.560122 0.000000 3.737314 6.129263 5.466346 2.420844 1.413850 2.419804 1.524791 0.000000 1.420002 3.760670 3.073466 2.654810 1.419156 3.800252 3.757489 2.460254 0.000000 4.277597 6.596141 5.430244 3.759360 2.456372 3.794093 2.648933 1.410176 2.858903 0.000000 2.498753 4.466557 2.978341 3.912320 2.447994 4.794582 4.337163 2.827239 1.422184 2.470436 0.000000 3.771835 5.866735 4.334032 4.320411 2.807552 4.774977 3.893804 2.426752 2.449900 1.416417 1.412555 0.000000 1.391568 1.421265 1.319396 4.417060 3.767058 5.866193 6.176763 4.981860 2.530626 5.284431 3.061056 4.469234 0.000000 3.644276 1.485523 2.471220 6.512632 6.070314 8.026353 8.468844 7.318008 4.872393 7.587730 5.252473 6.655956 2.347460 0.000000 3.625237 2.371862 1.496396 6.662523 5.875413 8.078488 8.263454 6.937692 4.509929 6.923719 4.464926 5.796890 2.256690 1.576971 0.000000 2.938837 4.670204 5.315588 1.109186 2.221323 2.219619 3.409454 3.297221 2.975617 4.559508 4.328549 4.948815 4.212479 6.137397 6.435829 0.000000 3.276929 5.093000 5.640425 1.110776 2.183567 2.216260 3.014486 3.046495 3.103870 4.326091 4.369512 4.839880 4.574939 6.503482 6.804008 1.785506 0.000000 5.269788 7.257286 7.624668 2.232945 3.359211 1.104095 2.234878 3.364815 4.725440 4.723100 5.776459 5.758334 6.649306 8.705020 8.894922 2.782683 2.444839 0.000000 4.804359 6.867965 7.002650 2.188024 2.912334 1.105722 2.188899 2.913987 4.172917 4.162844 5.121203 5.101280 6.142801 8.280385 8.303289 2.391126 3.071122 1.785782 0.000000 5.346210 7.627836 7.329821 3.004525 3.021570 2.212089 1.109304 2.173827 4.304978 3.095595 4.840757 4.342424 6.671932 8.911409 8.747247 4.046978 3.153702 2.448678 3.072618 0.000000 5.698198 8.051420 7.583484 3.416935 3.287619 2.230574 1.105083 2.205977 4.557601 2.947288 4.957936 4.297522 7.016038 9.336448 9.041004 4.201297 4.059099 2.798413 2.414424 1.779637 0.000000 5.373228 7.686898 6.439984 4.605902 3.452936 4.330850 2.942979 2.186154 3.954595 1.095708 3.461870 2.189215 6.363478 8.651497 7.925338 5.453000 5.153632 5.166099 4.656537 3.242939 2.902800 0.000000 1.020169 2.504794 3.283981 2.590313 2.549024 4.107548 4.774177 3.959307 2.075416 4.780076 3.376648 4.524705 2.053591 3.947573 4.277984 2.238631 2.755094 4.771376 4.415145 5.288306 5.676198 5.856735 0.000000 2.730914 4.158062 2.228930 4.812232 3.431761 5.815304 5.427406 3.919828 2.169385 3.466739 1.092783 2.194332 2.755099 4.659009 3.637461 5.091646 5.206268 6.789235 6.103254 5.914170 6.039441 4.373401 3.730707 0.000000 4.656606 6.557937 4.740608 5.415803 3.903749 5.808846 4.812366 3.423587 3.435791 2.178829 2.163369 1.096292 5.139022 7.164565 6.113083 6.031670 5.917035 6.785368 6.096793 5.199263 5.080828 2.519597 5.490408 2.513138 0.000000 4.413875 2.150991 3.299210 7.178349 6.836674 8.668757 9.224120 8.115175 5.684829 8.427098 6.105481 7.509924 3.177121 1.103732 2.241458 6.661653 7.229445 9.338355 8.818564 9.735972 10.054752 9.495184 4.590041 5.507807 8.015887 0.000000 4.227828 2.152229 3.145325 6.987334 6.589287 8.533767 8.945470 7.823974 5.428749 8.095137 5.800260 7.173131 3.023812 1.108954 2.237847 6.699587 6.810778 9.135257 8.903300 9.268030 9.876611 9.146183 4.497975 5.212087 7.662935 1.796665 0.000000 4.370200 3.222006 2.144959 7.378948 6.503103 8.789566 8.843623 7.472009 5.114836 7.324539 4.875271 6.115752 3.062360 2.239781 1.104601 7.269085 7.434556 9.594358 9.099341 9.235611 9.637434 8.274381 5.089523 3.950968 6.294639 2.930687 2.412922 0.000000 4.251020 3.043318 2.130878 7.233853 6.425205 8.582983 8.786591 7.445619 5.069334 7.374886 4.938915 6.214572 2.952240 2.226543 1.106470 6.916145 7.507444 9.452965 8.677885 9.371605 9.478157 8.347446 4.878471 4.068958 6.455556 2.398688 3.043713 1.784453 0.000000 2.654427 1.022254 3.219433 4.879908 4.869380 6.428911 7.118806 6.248069 4.051625 6.886324 4.970473 6.321016 2.134016 2.178470 3.309370 4.435228 4.708300 6.939530 6.762313 7.498146 8.067433 7.977280 2.424001 4.827930 7.103835 2.730510 2.463723 4.037029 4.033357 0.000000 C12H15N3 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 0 186.14849999999996 AuxInfo=1/0/N:6,12,7,10,4,11,14,15,8,5,9,13,2,3,1/CRV:2.3,4.3,6.3,9.3,10.3,11.3,12.3,14.2/rA:30NNN2CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5s7;s1s5;s8;s9;s10s11;s1s2s3;s2;s3s14;s4;s4;s6;s6;s7;s7;s10;s1;s11;s12;s14;s14;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3992259 0.3218996 0.2648450 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= 7260 NPrTT= 36945 LenC2= 6640 LenP2D= 22207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.03D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -629.415198280844 -629.425733661596 -0.010535380752 -629.602303094575 -0.176569432979 -629.566199985716 0.036103108858 -629.676144553230 -0.109944567514 -629.682352735963 -0.006208182732 -629.682682857035 -0.000330121072 -629.682762428645 -0.000079571611 -629.682765679221 -0.000003250575 -629.682871183875 -0.000105504654 -629.682871473529 -0.000000289655 -629.682871413172 0.000000060357 -629.682871533218 -0.000000120046 -629.682871547492 -0.000000014275 -629.682871547674 -0.000000000181 -629.682871547750 -0.000000000077 -629.682871547754 -0.000000000004 -629.682871548 17 6.265088582666e+02 -3.342301372750e+03 1.147028897634e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 402653184 MDV= 269844720 LenX= 269844720 LenY= 269811879 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663857. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.32D-15 1.08D-09 XBig12= 3.55D+02 1.09D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.32D-15 1.08D-09 XBig12= 1.10D+02 3.11D+00. 90 vectors produced by pass 2 Test12= 7.32D-15 1.08D-09 XBig12= 3.40D-01 5.43D-02. 90 vectors produced by pass 3 Test12= 7.32D-15 1.08D-09 XBig12= 1.62D-04 1.49D-03. 54 vectors produced by pass 4 Test12= 7.32D-15 1.08D-09 XBig12= 2.49D-08 2.37D-05. 5 vectors produced by pass 5 Test12= 7.32D-15 1.08D-09 XBig12= 2.81D-12 1.18D-07. 1 vectors produced by pass 6 Test12= 7.32D-15 1.08D-09 XBig12= 8.46D-16 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 420 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.454 2.810 157.093 -1.916 2.197 81.534 345.523 4.374 312.368 -7.030 6.639 132.446 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1447.500S 2017-05-31T02:48:08.000+02:00 -14.03184 -14.01353 -13.96032 -9.99012 -9.93900 -9.93456 -9.91714 -9.90395 -9.89663 -9.89587 -9.89555 -9.89338 -9.88797 -9.88382 -9.87743 -0.91393 -0.84816 -0.77809 -0.77723 -0.72309 -0.68638 -0.65361 -0.63638 -0.62059 -0.56448 -0.56125 -0.53089 -0.51950 -0.50466 -0.48412 -0.46646 -0.42778 -0.42317 -0.41239 -0.40186 -0.39031 -0.36925 -0.36312 -0.35745 -0.35261 -0.34946 -0.33960 -0.33113 -0.31580 -0.30446 -0.30334 -0.29239 -0.28641 -0.28297 -0.24720 -0.20221 -0.19702 -0.18099 -0.16647 -0.02145 -0.01560 0.02961 0.03513 0.07167 0.08393 0.09259 0.10538 0.10671 0.11251 0.11841 0.12150 0.13411 0.14474 0.15346 0.15933 0.16049 0.16491 0.16847 0.17475 0.18465 0.20051 0.20291 0.21457 0.22031 0.22754 0.23916 0.24173 0.24715 0.25294 0.26284 0.26927 0.27883 0.28055 0.28787 0.29633 0.30539 0.31404 0.32282 0.33022 0.33543 0.34351 0.35239 0.35841 0.36177 0.36734 0.38358 0.38437 0.38902 0.39329 0.40613 0.41380 0.42032 0.42156 0.42794 0.44017 0.44920 0.46010 0.47320 0.48526 0.48947 0.52107 0.52317 0.54725 0.57049 0.58511 0.59502 0.60466 0.61206 0.62966 0.64495 0.64948 0.67073 0.68386 0.70804 0.73385 0.75351 0.76799 0.77779 0.85403 0.87326 0.90072 0.91730 0.93040 0.94117 0.94508 0.95769 0.96842 0.98029 1.02497 1.03765 1.05082 1.05459 1.06448 1.08078 1.10666 1.12172 1.15239 1.16882 1.17983 1.19261 1.20685 1.24536 1.27786 1.32219 1.36048 1.39253 1.45363 1.47330 1.49786 1.57239 22.32529 22.43741 22.53140 22.55769 22.59224 22.61253 22.62633 22.63916 22.67701 22.70370 22.74743 22.82868 31.47179 31.52644 31.57438 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 N 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 -0.454977 -0.445727 -0.151342 -0.546133 0.052659 -0.448551 -0.546554 0.341460 0.269374 -0.467309 -0.358789 -0.230187 0.254227 -0.394051 -0.457918 0.206988 0.228603 0.216680 0.224733 0.223082 0.223586 0.236319 0.308075 0.322513 0.218697 0.230048 0.217760 0.222581 0.226288 0.277866 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 N N N C C C C C C C C C C C C -0.146902 -0.167861 -0.151342 -0.110542 0.052659 -0.007137 -0.099887 0.341460 0.269374 -0.230990 -0.036276 -0.011491 0.254227 0.053757 -0.009050 0.00000 -3.13669850e-01 -1.54116124e+00 -4.35659258e-01 2.18453761e+02 2.80969212e+00 1.57093011e+02 -1.91620444e+00 2.19688778e+00 8.15344261e+01 -7.0115 -0.0007 -0.0004 0.0001 3.7490 8.2143 48.8743 53.9218 98.8254 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.8420 53.9177 98.8181 107.3565 140.5034 150.6832 211.2330 226.8551 240.1989 287.5562 312.3603 364.6807 428.0153 487.6879 497.8209 507.9098 557.8554 589.8298 619.3679 639.6883 712.5950 717.7321 734.1217 761.4435 791.6870 812.4271 834.7081 848.3392 888.1795 897.4007 911.3276 916.4221 938.8622 974.2095 991.6983 1020.6851 1032.3322 1042.4987 1058.7152 1073.1576 1086.6798 1128.5540 1157.5020 1172.0062 1175.8836 1189.9142 1206.1573 1211.2960 1222.0809 1244.3814 1274.0248 1280.5051 1291.9308 1301.9169 1316.7287 1320.4481 1389.2592 1407.9841 1446.0435 1460.9661 1465.1038 1469.0216 1478.3217 1478.8707 1501.3690 1539.6445 1607.8913 1616.5581 1634.2956 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