Gaussian 09 GINC-KIMIK2030 CBGUSER 000247868 EM64L-G09RevD.01 28-Jan-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 186.14519999999993 0 1 AuxInfo=1/0/N:15,7,8,6,14,12,10,5,13,4,11,9,3,2,1/E:(2,3)/CRV:6.3,7.3,9.3,11.3,12.3,14.2/rA:36ON2CCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s4;s2s5;s9;;s10s11;s2s11;s11;s14;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;s10;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20276.inp" -scrdir="/scratch/" chk=000247868.chk nprocshared=4 mem=7GB #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 000247868 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 16 14 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 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 13 14 14 14 15 15 15 3 28 9 13 4 5 6 7 8 16 9 17 18 19 20 21 22 23 24 25 26 27 10 12 29 12 13 14 30 31 15 32 33 34 35 36 1.4511 0.9719 1.3634 1.3575 1.5558 1.5488 1.532 1.5319 1.5297 1.1222 1.5027 1.1098 1.1145 1.0935 1.0978 1.0963 1.094 1.0948 1.0993 1.0986 1.0945 1.0961 1.4102 1.3927 1.0932 1.404 1.4084 1.5016 1.0895 1.0955 1.5287 1.1097 1.1099 1.0967 1.0954 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 9 1 1 1 4 4 5 3 3 3 7 7 8 3 3 3 9 9 17 3 3 3 19 19 20 4 4 4 22 22 23 4 4 4 25 25 26 2 2 5 9 9 12 12 12 13 10 10 11 2 2 11 11 11 11 15 15 32 14 14 14 34 34 35 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 28 13 4 5 6 5 6 6 7 8 16 8 16 16 9 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 5 10 10 12 29 29 13 14 14 11 30 30 11 31 31 15 32 33 32 33 33 34 35 36 35 36 36 111.3497 118.4013 102.8081 108.1118 108.4689 113.5122 114.0672 109.4206 111.1634 111.4712 106.5817 111.1208 107.6079 108.6823 114.9559 109.5814 108.8978 108.2901 109.6536 104.994 112.7243 110.5628 111.3233 107.4214 107.4684 107.082 112.2746 111.0029 110.3683 107.4908 107.8705 107.6497 111.6661 112.2109 110.749 107.7831 106.9501 107.223 116.1549 121.8232 122.0042 119.109 119.496 121.3786 117.8481 121.3862 120.7606 119.7257 120.0999 120.1742 123.0891 115.7316 121.1792 111.1782 110.3542 110.3044 109.8056 109.8304 105.2016 111.4564 111.2795 111.4145 107.6817 107.1037 107.6939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 28 28 28 13 13 9 9 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 3 3 3 8 8 8 16 16 16 3 3 3 7 7 7 16 16 16 3 3 17 17 18 18 2 2 5 5 9 9 29 29 13 13 14 14 12 12 14 14 12 12 12 13 13 13 11 11 11 32 32 32 33 33 33 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 3 3 3 9 9 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 4 5 6 5 10 11 31 7 8 16 7 8 16 7 8 16 9 17 18 9 17 18 9 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 2 10 2 10 2 10 12 29 12 29 11 30 11 30 10 30 10 30 2 31 2 31 15 32 33 15 32 33 34 35 36 34 35 36 34 35 36 170.0925 -69.5886 48.971 -178.0855 0.4102 0.0443 -179.8756 -61.8045 173.6205 55.1789 -178.3289 57.096 -61.3456 55.4114 -69.1636 172.3948 -67.7691 54.4349 168.7666 45.6006 167.8046 -77.8637 174.2791 -63.5169 50.8148 -72.0781 48.1729 167.0687 174.0213 -65.7276 53.1681 45.6501 165.9012 -75.2031 -71.4075 168.2504 48.9773 53.3649 -66.9771 173.7498 172.2375 51.8954 -67.3777 -61.6592 59.484 179.2654 173.7418 -65.1149 54.6665 55.5165 176.6597 -63.5589 -129.9051 51.6022 107.1968 -71.2959 -6.8438 174.6635 -0.3434 178.2048 178.0643 -3.3874 -0.18 179.6519 -178.6999 1.1319 0.5991 -179.2326 179.7796 -0.0521 -0.5476 179.3681 -179.7335 0.1822 -91.3433 30.7504 146.5658 87.8135 -150.0928 -34.2774 -59.9244 179.8572 59.6517 177.6641 57.4456 -62.7599 62.4411 -57.7773 -177.9828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 216 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 36 36 36 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= 8778 NPrTT= 43743 LenC2= 8105 LenP2D= 26790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.12D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00190 0.00300 0.00345 0.00349 0.00386 0.00616 0.00788 0.01035 0.01546 0.01657 0.01973 0.02070 0.02091 0.02124 0.02165 0.02209 0.03483 0.03785 0.04160 0.04498 0.04909 0.05063 0.05227 0.05335 0.05439 0.05469 0.05483 0.05549 0.05565 0.05578 0.05643 0.05721 0.06709 0.07293 0.09284 0.09728 0.12844 0.12940 0.14152 0.15542 0.15802 0.15839 0.15992 0.15994 0.16000 0.16000 0.16002 0.16012 0.16016 0.16037 0.16058 0.16133 0.16160 0.16327 0.17042 0.17126 0.17720 0.19537 0.21978 0.22307 0.23147 0.23224 0.23828 0.24526 0.25085 0.26810 0.28346 0.29507 0.29602 0.29917 0.30310 0.31422 0.32004 0.32413 0.32549 0.32622 0.32706 0.33127 0.33519 0.33806 0.33956 0.33994 0.34049 0.34086 0.34155 0.34173 0.34226 0.34265 0.34359 0.34394 0.34446 0.34718 0.34856 0.35505 0.41060 0.43548 0.45126 0.46166 0.50858 0.52465 0.52701 RFO step: Lambda=-8.67528444D-09. 1 2 3 0.00187203 0.00000167 0.00000000 0.00000101 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.83047 1.87507 2.59348 2.57905 2.94696 2.95622 2.91966 2.92390 2.92527 2.09584 2.87107 2.09824 2.08571 2.09417 2.08440 2.08687 2.09132 2.08982 2.08428 2.08632 2.09175 2.08953 2.68490 2.66319 2.06552 2.68205 2.67748 2.87132 2.07335 2.07535 2.93392 2.09313 2.09148 2.08771 2.08877 2.08850 1.88214 2.06568 1.81839 1.89562 1.89355 1.96881 1.98138 1.90161 1.95999 1.96574 1.83616 1.93528 1.87511 1.88500 2.03312 1.86714 1.91121 1.91288 1.86795 1.86520 1.93060 1.92951 1.94763 1.88861 1.87265 1.89278 1.94807 1.91831 1.93381 1.87217 1.89658 1.89304 1.95695 1.94457 1.91198 1.89714 1.87981 1.87027 2.02568 2.11548 2.14179 2.08482 2.07793 2.12015 2.03250 2.12942 2.12096 2.09543 2.09510 2.09264 2.17245 2.01689 2.09385 1.96367 1.91568 1.91279 1.90184 1.90474 1.86232 1.93460 1.93472 1.93752 1.88914 1.87920 1.88667 2.96254 -1.21819 0.84646 -3.11523 0.00415 -0.00409 3.13499 -1.05918 3.02418 0.97509 -3.11177 0.97158 -1.07751 0.99735 -1.20248 3.03162 -1.18567 0.96037 2.97567 0.82090 2.96694 -1.30094 3.03797 -1.09918 0.91613 -1.16262 0.92902 3.03714 3.10812 -1.08343 1.02469 0.89823 2.98987 -1.18519 -1.25556 2.95263 0.86065 0.96069 -1.11431 3.07690 3.01687 0.94186 -1.15011 -1.04209 1.08870 -3.12811 3.02801 -1.12439 0.94198 0.97787 3.10866 -1.10815 -2.08058 1.08359 2.08051 -1.03850 0.06391 -3.05509 -0.00074 3.11556 3.11713 -0.04976 -0.00295 -3.13889 -3.11862 0.02863 0.00305 3.13900 3.11843 -0.02880 0.00048 -3.13849 -3.11504 0.02917 -1.33299 0.78785 2.82770 1.78108 -2.38127 -0.34142 -1.05259 3.13226 1.03509 3.10189 1.00356 -1.09360 1.07447 -1.02386 -3.12102 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 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 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 -0.00001 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 -0.00001 -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 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-0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00008 -0.00002 -0.00003 -0.00003 0.00093 0.00095 0.00101 0.00018 0.00005 -0.00005 -0.00009 -0.00002 -0.00004 -0.00004 -0.00005 -0.00007 -0.00006 -0.00010 -0.00012 -0.00012 -0.00045 -0.00038 -0.00047 -0.00049 -0.00042 -0.00051 -0.00047 -0.00040 -0.00049 -0.00093 -0.00089 -0.00103 -0.00081 -0.00077 -0.00092 -0.00086 -0.00082 -0.00097 0.00013 0.00008 0.00009 0.00015 0.00010 0.00011 0.00016 0.00011 0.00012 0.00062 0.00057 0.00059 0.00060 0.00055 0.00056 0.00059 0.00054 0.00056 -0.00242 -0.00229 -0.00252 -0.00238 -0.00230 -0.00216 0.00004 -0.00007 -0.00011 -0.00021 -0.00012 -0.00004 -0.00001 0.00007 0.00011 0.00003 0.00016 0.00008 -0.00003 0.00001 -0.00008 -0.00004 0.00041 0.00042 0.00040 0.00046 0.00047 0.00045 -0.00006 -0.00002 -0.00004 -0.00008 -0.00005 -0.00007 -0.00005 -0.00002 -0.00004 2.83051 1.87506 2.59350 2.57903 2.94699 2.95618 2.91962 2.92388 2.92523 2.09583 2.87113 2.09826 2.08572 2.09414 2.08442 2.08688 2.09131 2.08982 2.08429 2.08633 2.09176 2.08953 2.68491 2.66321 2.06554 2.68200 2.67754 2.87131 2.07334 2.07536 2.93388 2.09314 2.09148 2.08771 2.08878 2.08851 1.88216 2.06569 1.81832 1.89566 1.89353 1.96884 1.98135 1.90165 1.96000 1.96574 1.83613 1.93528 1.87510 1.88501 2.03331 1.86713 1.91129 1.91284 1.86782 1.86510 1.93068 1.92943 1.94763 1.88864 1.87269 1.89271 1.94807 1.91836 1.93379 1.87218 1.89655 1.89302 1.95704 1.94457 1.91202 1.89704 1.87977 1.87026 2.02558 2.11546 2.14192 2.08482 2.07791 2.12017 2.03248 2.12954 2.12086 2.09546 2.09505 2.09266 2.17245 2.01690 2.09382 1.96370 1.91569 1.91278 1.90183 1.90473 1.86230 1.93459 1.93472 1.93761 1.88911 1.87917 1.88664 2.96347 -1.21724 0.84747 -3.11505 0.00420 -0.00414 3.13490 -1.05920 3.02414 0.97506 -3.11182 0.97151 -1.07757 0.99724 -1.20261 3.03150 -1.18612 0.95999 2.97521 0.82041 2.96652 -1.30145 3.03750 -1.09958 0.91564 -1.16354 0.92813 3.03611 3.10731 -1.08420 1.02378 0.89737 2.98904 -1.18616 -1.25543 2.95271 0.86074 0.96084 -1.11420 3.07701 3.01703 0.94198 -1.14999 -1.04147 1.08927 -3.12753 3.02861 -1.12384 0.94255 0.97847 3.10921 -1.10759 -2.08301 1.08131 2.07799 -1.04088 0.06161 -3.05726 -0.00071 3.11549 3.11702 -0.04997 -0.00307 -3.13893 -3.11863 0.02869 0.00316 3.13903 3.11859 -0.02872 0.00046 -3.13848 -3.11512 0.02913 -1.33258 0.78827 2.82810 1.78154 -2.38080 -0.34096 -1.05265 3.13224 1.03505 3.10181 1.00351 -1.09367 1.07442 -1.02387 -3.12106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.007288 0.001872 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.580518e-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 R34 R35 R36 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 13 14 14 14 15 15 15 3 28 9 13 4 5 6 7 8 16 9 17 18 19 20 21 22 23 24 25 26 27 10 12 29 12 13 14 30 31 15 32 33 34 35 36 1.4978 0.9922 1.3724 1.3648 1.5595 1.5644 1.545 1.5473 1.548 1.1091 1.5193 1.1103 1.1037 1.1082 1.103 1.1043 1.1067 1.1059 1.103 1.104 1.1069 1.1057 1.4208 1.4093 1.093 1.4193 1.4169 1.5194 1.0972 1.0982 1.5526 1.1076 1.1068 1.1048 1.1053 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 9 1 1 1 4 4 5 3 3 3 7 7 8 3 3 3 9 9 17 3 3 3 19 19 20 4 4 4 22 22 23 4 4 4 25 25 26 2 2 5 9 9 12 12 12 13 10 10 11 2 2 11 11 11 11 15 15 32 14 14 14 34 34 35 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 28 13 4 5 6 5 6 6 7 8 16 8 16 16 9 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 5 10 10 12 29 29 13 14 14 11 30 30 11 31 31 15 32 33 32 33 33 34 35 36 35 36 36 107.8385 118.3545 104.1861 108.611 108.4923 112.8047 113.5247 108.9544 112.2992 112.6285 105.204 110.8832 107.4356 108.0024 116.4889 106.9791 109.5044 109.6 107.0258 106.8682 110.615 110.5529 111.5913 108.2095 107.2949 108.4481 111.6162 109.9112 110.7989 107.2672 108.6658 108.4635 112.1247 111.4154 109.5483 108.6979 107.7054 107.1585 116.0631 121.2083 122.7156 119.4511 119.0567 121.4758 116.4536 122.0069 121.5219 120.0595 120.0402 119.8995 124.4723 115.5591 119.9685 112.5099 109.7601 109.5947 108.9675 109.1334 106.7029 110.8444 110.8514 111.0119 108.2395 107.6703 108.0982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 28 28 28 13 13 9 9 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 3 3 3 8 8 8 16 16 16 3 3 3 7 7 7 16 16 16 3 3 17 17 18 18 2 2 5 5 9 9 29 29 13 13 14 14 12 12 14 14 12 12 12 13 13 13 11 11 11 32 32 32 33 33 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 3 3 3 9 9 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 4 5 6 5 10 11 31 7 8 16 7 8 16 7 8 16 9 17 18 9 17 18 9 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 2 10 2 10 2 10 12 29 12 29 11 30 11 30 10 30 10 30 2 31 2 31 15 32 33 15 32 33 34 35 36 34 35 36 34 35 169.741 -69.797 48.4988 -178.4894 0.2377 -0.2342 179.6218 -60.6863 173.2728 55.8687 -178.2915 55.6675 -61.7365 57.1439 -68.8971 173.6989 -67.934 55.025 170.4935 47.0341 169.993 -74.5384 174.0629 -62.9782 52.4904 -66.6131 53.2288 174.0155 178.0822 -62.0759 58.7107 51.4648 171.3067 -67.9066 -71.9382 169.173 49.3117 55.0437 -63.8451 176.2936 172.8537 53.9649 -65.8964 -59.7074 62.3778 -179.2278 173.4921 -64.4227 53.9717 56.028 178.1131 -63.4924 -119.2086 62.0854 119.2043 -59.5017 3.662 -175.044 -0.0425 178.5083 178.5984 -2.8508 -0.1689 -179.8452 -178.6835 1.6402 0.1746 179.8513 178.6731 -1.6502 0.0278 -179.8222 -178.4786 1.6714 -76.3748 45.1403 162.0153 102.0482 -136.4367 -19.5617 -60.3091 179.4652 59.3065 177.7254 57.4998 -62.6589 61.5629 -58.6627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:15,7,8,6,14,12,10,5,13,4,11,9,3,2,1/E:(2,3)/CRV:6.3,7.3,9.3,11.3,12.3,14.2/rA:36ON2CCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s4;s2s5;s9;;s10s11;s2s11;s11;s14;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;s10;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.355965 0.000000 1.451127 3.643635 0.000000 2.351025 3.813742 1.555813 0.000000 2.429395 2.433739 1.548809 2.596537 0.000000 2.421053 4.805401 1.532044 2.590714 2.514739 0.000000 2.835602 5.331877 2.547209 1.531920 3.943262 3.033429 0.000000 3.738134 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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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13227 0.85952 0.93653 0.92289 1.32617 1.01489 1.12769 0.52103 0.23068 0.39962 1.15975 0.83028 0.88667 0.74881 0.96940 0.85876 1.10149 -0.03315 0.22886 0.27406 1.17452 0.81394 0.74766 0.46183 0.88803 0.84693 0.75886 -0.01483 0.01112 -0.03918 1.17432 0.81405 0.72444 0.57163 0.90544 0.84424 0.87021 0.10161 0.02115 0.02181 1.17424 0.81405 0.72107 0.68183 0.86921 0.90999 0.91093 0.07131 0.24441 0.19685 1.17419 0.81422 0.72359 0.71374 0.88522 0.92112 0.93057 0.15632 0.25083 0.24714 1.17421 0.81427 0.72361 0.70407 0.89402 0.92733 0.90424 0.17828 0.24809 0.20421 1.17420 0.81430 0.72231 0.70525 0.92834 0.90199 0.89878 0.24206 0.19816 0.17687 1.17440 0.81392 0.76628 0.38737 0.90112 0.78108 0.88093 -0.06829 0.16277 0.04923 1.17434 0.81396 0.75367 0.52165 0.92661 0.79275 0.91605 0.04416 0.23676 0.13070 1.17437 0.81397 0.75836 0.36860 0.90542 0.79211 0.90091 -0.19541 0.12049 -0.16220 1.17438 0.81398 0.75378 0.54255 0.92509 0.78432 0.91580 0.06164 0.20728 0.19340 1.17438 0.81402 0.76129 0.54460 0.87237 0.80328 0.92331 0.24151 0.23800 0.20506 1.17423 0.81422 0.72111 0.69105 0.87916 0.88450 0.92459 0.13745 0.11062 0.20290 1.17424 0.81436 0.72874 0.66747 0.92916 0.86866 0.91944 0.22833 0.13115 0.22679 0.51025 0.25509 0.51057 0.27845 0.50594 0.25427 0.51571 0.26911 0.51174 0.23991 0.51331 0.25561 0.51728 0.27362 0.51559 0.27110 0.50981 0.23477 0.51342 0.22311 0.51657 0.28101 0.51452 0.26936 0.49786 0.17109 0.50868 0.19859 0.51917 0.23600 0.51862 0.23257 0.51266 0.27727 0.51200 0.27736 0.51384 0.25768 0.51535 0.26289 0.51397 0.26055 0.3176 1.1019 -0.8700 1.4394 -80.9856 -88.4127 -97.6871 -5.3383 -4.4037 -1.1289 8.0428 0.6158 -8.6586 -5.3383 -4.4037 -1.1289 41.5123 20.6381 -8.6487 -9.1315 8.1644 8.3758 14.9016 2.0161 -5.2595 -4.2946 -4019.1356 -741.9248 -687.4774 52.5316 -62.3500 51.4940 -39.0334 -64.0709 -37.3169 -807.5845 -796.7030 -234.2355 -31.9032 -6.7051 31.7593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:15,7,8,6,14,12,10,5,13,4,11,9,3,2,1/E:(2,3)/CRV:6.3,7.3,9.3,11.3,12.3,14.2/rA:36ON2CCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s4;s2s5;s9;;s10s11;s2s11;s11;s14;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;s10;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.400907 0.000000 1.497818 3.621826 0.000000 2.412523 3.711541 1.559465 0.000000 2.487222 2.454393 1.564364 2.601977 0.000000 2.469523 4.793909 1.545020 2.596617 2.530704 0.000000 2.905320 5.238786 2.580130 1.547263 3.979242 3.080783 0.000000 3.825249 3.566636 2.585693 1.547986 3.069565 3.205211 2.549088 0.000000 3.132462 1.372412 2.622157 3.058314 1.519306 3.932658 4.522543 3.473150 0.000000 3.120724 2.433691 3.275995 3.661245 2.580749 4.712319 4.887877 4.452491 1.420789 0.000000 5.435762 2.461520 5.258768 5.171441 4.336438 6.689069 6.478978 5.395740 2.818806 2.450359 0.000000 4.427430 2.825337 4.593905 4.698273 3.858733 6.068332 5.884589 5.320708 2.444130 1.409299 1.419277 0.000000 5.352041 1.364774 4.791304 4.690075 3.715955 6.078346 6.135731 4.564845 2.350580 2.756803 1.416862 2.411114 0.000000 6.849972 3.841839 6.739468 6.523033 5.854000 8.189013 7.746564 6.674741 4.337342 3.857239 1.519436 2.570801 2.562673 0.000000 7.237854 4.707281 7.201301 6.682955 6.605106 8.706425 7.695285 6.855695 5.126362 4.561090 2.554489 3.302533 3.519633 1.552565 0.000000 2.535147 3.334506 2.137555 1.109071 2.792587 3.500330 2.156947 2.165062 2.676582 2.966958 4.323383 3.813667 4.060416 5.602176 5.664626 0.000000 2.648665 3.177464 2.166694 3.523683 1.110339 2.750857 4.737045 4.119872 2.161694 2.885782 4.828212 4.199533 4.346744 6.328071 7.220216 3.720013 0.000000 3.438425 2.452978 2.195079 2.964702 1.103711 2.700765 4.368804 2.867059 2.123312 3.445348 4.742779 4.564578 3.816143 6.216498 7.012568 3.345033 1.778268 0.000000 2.780890 5.120656 2.195638 3.553364 2.706032 1.108185 4.104221 4.176143 4.185886 4.906431 6.991219 6.303704 6.416846 8.509314 9.178345 4.320737 2.465263 2.908775 0.000000 2.668943 5.704591 2.190963 2.873080 3.497469 1.103018 2.760067 3.648334 4.786473 5.392504 7.446909 6.733055 6.933348 8.919010 9.300770 3.814206 3.711336 3.760333 1.791277 0.000000 3.444012 4.818406 2.205070 2.863300 2.854796 1.104327 3.429962 2.898005 4.243392 5.262773 6.960608 6.548924 6.147209 8.441799 8.972836 3.869114 3.235671 2.579015 1.781926 1.790840 0.000000 3.486361 5.854835 2.950489 2.209152 4.385525 2.876193 1.106677 2.780104 5.193421 5.734960 7.360747 6.816515 6.873935 8.672727 8.684474 3.093553 5.076921 4.588808 3.928072 2.342648 3.026920 0.000000 3.818589 5.611753 3.526796 2.186887 4.775493 4.139926 1.105884 2.824212 5.065825 5.358058 6.631501 6.151126 6.336487 7.759032 7.497869 2.448822 5.631986 5.114780 5.184922 3.834940 4.364263 1.781645 0.000000 2.487522 5.693170 2.758490 2.196017 4.233827 3.281974 1.102955 3.512092 4.762471 4.855520 6.691080 5.882693 6.545672 7.952388 7.897639 2.539702 4.803886 4.839368 4.136055 2.793490 3.922442 1.795147 1.792225 0.000000 4.159264 2.661107 2.864585 2.214153 2.740148 3.625418 3.521458 1.104033 2.899592 4.062097 4.688193 4.821277 3.678148 5.961340 6.304915 2.504627 3.819582 2.337979 4.413875 4.313747 3.268517 3.832921 3.803330 4.377999 0.000000 4.233892 4.318524 2.876091 2.207437 3.454103 2.919923 2.852001 1.106907 4.208894 5.292156 6.361509 6.272117 5.435490 7.676490 7.928624 3.100605 4.373312 3.038353 3.894326 3.304929 2.295776 2.635121 3.263612 3.838961 1.796570 0.000000 4.591140 4.168859 3.535160 2.182740 4.078696 4.188593 2.738989 1.105733 4.230781 5.062676 5.695589 5.731915 4.928954 6.814400 6.763143 2.515581 5.154356 3.913845 5.210891 4.459740 3.882853 3.021570 2.560914 3.777173 1.784394 1.780465 0.000000 0.992245 4.864934 2.034345 3.279965 2.723541 2.541142 3.743069 4.580256 3.548198 3.517872 5.933679 4.866849 5.858576 7.363739 7.890600 3.485697 2.467622 3.660327 2.440592 2.768691 3.600239 4.150250 4.721990 3.263415 4.838419 4.849764 5.438126 0.000000 2.492534 3.409301 3.125404 3.721084 2.792057 4.484979 4.712098 4.816195 2.172976 1.093029 3.450891 2.188480 3.848951 4.755097 5.345416 3.115524 2.853514 3.834661 4.590779 5.024727 5.232191 5.554660 5.285251 4.444415 4.638303 5.573918 5.469248 2.766562 0.000000 4.891387 3.922474 5.333789 5.436931 4.752858 6.813382 6.455151 6.216440 3.441392 2.176699 2.184165 1.097168 3.416598 2.792161 3.301895 4.489023 4.980555 5.554485 7.013827 7.383211 7.399781 7.445561 6.675792 6.300499 5.814902 7.186248 6.569543 5.283079 2.529467 0.000000 6.341277 2.088549 5.637477 5.423910 4.542729 6.828618 6.863235 5.017865 3.321966 3.854277 2.183613 3.418427 1.098230 2.781377 3.686382 4.863405 5.202484 4.421018 7.195372 7.709161 6.749492 7.539590 6.981077 7.384954 4.038132 5.829973 5.266466 6.860570 4.945852 4.344238 0.000000 7.214098 4.546850 7.275241 7.221802 6.350036 8.722654 8.424086 7.523965 4.850650 4.147676 2.161832 2.786998 3.363261 1.107635 2.180644 6.288743 6.660813 6.808850 8.937262 9.450942 9.067776 9.373280 8.501166 8.512391 6.831665 8.512300 7.738884 7.625378 4.906876 2.665381 3.675006 0.000000 7.579264 4.022830 7.288712 7.064497 6.276439 8.665102 8.365341 6.993700 4.805012 4.598435 2.159061 3.450713 2.663978 1.106761 2.182154 6.228846 6.769267 6.461971 8.977508 9.464932 8.795513 9.225544 8.370589 8.680279 6.164061 7.941493 7.117288 8.079798 5.581087 3.822694 2.441600 1.776637 0.000000 7.182880 4.503222 6.976804 6.266510 6.469326 8.441551 7.246998 6.254682 5.067942 4.747978 2.826351 3.696814 3.396571 2.202642 1.104769 5.294640 7.222520 6.764203 9.018545 9.014346 8.604430 8.193254 6.950961 7.578959 5.722869 7.321908 6.031741 7.921611 5.589525 3.932961 3.413037 3.104952 2.541657 0.000000 8.319630 5.711053 8.305591 7.775201 7.681097 9.809664 8.758145 7.908457 6.189322 5.601416 3.510876 4.285480 4.453330 2.203152 1.105328 6.753678 8.268177 8.065152 10.270610 10.405374 10.065550 9.752191 8.512013 8.953392 7.340153 8.978065 7.765355 8.957254 6.361862 4.149075 4.458666 2.513801 2.523339 1.790717 0.000000 6.778296 4.968254 6.946573 6.426905 6.527248 8.484985 7.296996 6.829133 5.098495 4.297663 2.821340 3.072510 3.963385 2.205083 1.105187 5.347667 7.107700 7.084768 8.963288 8.982857 8.868295 8.342212 7.090255 7.367016 6.425076 7.924427 6.741155 7.440000 4.899463 2.805904 4.379980 2.549466 3.107783 1.784146 1.789457 0.000000 1.1326704 0.2964322 0.2887095 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= 188 188 188 188 188 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8778 NPrTT= 43743 LenC2= 8083 LenP2D= 26600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.20D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 188 188 188 188 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -636.716984564706 -636.828121169830 -0.111136605124 -637.072791814960 -0.244670645129 -637.080067498087 -0.007275683128 -637.086327389877 -0.006259891789 -637.087289399723 -0.000962009846 -637.087337222911 -0.000047823188 -637.087340432096 -0.000003209185 -637.087342707267 -0.000002275171 -637.087343020756 -0.000000313489 -637.087343023589 -0.000000002833 -637.087343131978 -0.000000108389 -637.087343136116 -0.000000004138 -637.087343136477 -0.000000000361 -637.087343136536 -0.000000000059 -637.087343136504 0.000000000033 -637.087343137 16 6.343452985885e+02 -3.543834360453e+03 1.241547348642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24941655e-01 4.33531968e-01 -3.42282747e-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 32 33 34 35 36 8 7 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 1 1 1 1 1 1 1 0.005470742 0.000150080 -0.027686226 -0.002106113 -0.003640408 0.007284093 0.000340508 0.001127462 0.005501184 0.004363912 0.000073651 0.000643628 -0.005939256 -0.003074758 0.013640647 -0.006372830 -0.008843525 -0.000452085 -0.000117119 0.003635287 -0.007017201 0.007218633 -0.002762538 0.003419798 -0.000996733 -0.000148955 0.004931919 -0.006877938 0.005092895 -0.006193907 0.009126021 0.000739044 0.004358201 0.002873660 0.000032687 -0.004061282 -0.002415952 0.000300993 0.000597429 0.009766309 0.007488872 0.002898643 0.003280178 -0.006634254 -0.002885916 -0.007668298 0.001476697 0.004751992 -0.003972124 0.001128992 -0.002724217 0.005741381 0.000908814 -0.005240545 0.002405044 0.008244285 0.003472799 -0.002039056 -0.000525341 -0.003672556 -0.001221835 -0.002443943 0.004969777 -0.006760588 -0.001728604 0.004257570 0.002236660 -0.006660075 -0.001945117 -0.000010206 0.001794356 -0.002189110 0.003082859 0.000713295 0.002915052 -0.007227468 0.000003687 0.002985988 0.000229657 -0.005505827 -0.003000853 -0.005197189 0.015541387 0.004986015 -0.000311403 -0.000265591 0.001565500 0.002890501 0.001448343 -0.003858553 0.001909796 -0.000086736 0.000587596 -0.001631794 -0.001315814 -0.000419493 -0.001487999 -0.001719597 -0.000464615 -0.002253969 -0.003156766 0.004033767 0.006609120 -0.001634590 -0.001134784 -0.002937110 0.000246494 -0.004855137 0.027686226 0.005177034 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -637.094291381602 -637.094351801921 -0.000060420319 -637.094350500872 0.000001301049 -637.094452169545 -0.000101668672 -637.094452572322 -0.000000402777 -637.094452554488 0.000000017834 -637.094452589820 -0.000000035332 -637.094452591862 -0.000000002042 -637.094452592245 -0.000000000383 -637.094452592281 -0.000000000036 -637.094452592282 -0.000000000002 -637.094452592 11 6.337404612330e+02 -3.517198727292e+03 1.228597689511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 -18.752507 -13.989162 -9.956167 -9.936142 -9.925635 -9.916382 -9.913577 -9.904595 -9.903592 -9.893269 -9.891611 -9.889031 -9.885798 -9.868421 -9.866138 -0.919337 -0.856029 -0.742226 -0.729995 -0.704090 -0.679915 -0.659126 -0.622353 -0.598400 -0.573381 -0.562165 -0.553341 -0.523229 -0.475241 -0.450219 -0.443445 -0.423926 -0.412075 -0.398895 -0.397426 -0.384895 -0.377245 -0.367078 -0.359996 -0.348984 -0.345284 -0.339273 -0.330250 -0.327729 -0.326638 -0.316860 -0.311022 -0.304387 -0.297249 -0.287859 -0.278517 -0.272596 -0.259257 -0.247202 -0.221298 -0.210871 -0.194317 -0.052940 -0.040261 0.043224 0.076778 0.087374 0.097514 0.100048 0.103976 0.105572 0.114383 0.128308 0.128710 0.139054 0.140262 0.145396 0.148357 0.157006 0.157624 0.162557 0.169126 0.170256 0.176304 0.180816 0.182819 0.188187 0.190240 0.198128 0.203196 0.208574 0.214454 0.220840 0.227957 0.229436 0.241349 0.251196 0.260943 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15.955021 15.958466 15.957830 15.955398 15.956648 15.956691 2.480953 1.815438 1.541941 1.550928 1.582158 1.425686 1.478648 1.463460 1.360631 1.507078 1.501580 1.427991 1.465246 1.469632 1.254240 1.260573 1.234687 1.129782 1.081706 1.291942 1.063185 1.125848 1.135050 1.098018 1.196903 1.158259 1.057282 1.334410 1.192445 1.224394 1.073242 1.220696 1.193366 1.326545 1.619797 1.322060 1.330319 1.573947 1.298813 1.630173 1.897398 1.876448 1.605988 1.484852 1.374367 1.683120 1.393789 1.243094 1.077915 1.352859 1.059099 1.106794 1.115662 1.145636 1.085467 1.197283 1.148998 1.210592 1.286188 1.166894 1.074939 1.076564 1.192374 1.255361 1.158778 1.037568 1.076099 1.307992 1.241536 1.238073 1.305193 1.425362 1.038543 1.300543 1.257321 1.235990 1.539180 1.267034 1.375420 1.261921 1.269777 1.754213 1.442006 1.649597 1.486430 1.466358 1.517447 1.634474 1.943796 1.746779 1.946645 1.769827 1.534866 1.591344 1.922892 2.079182 1.989354 1.955927 2.421187 2.429674 2.388595 2.164614 2.236072 1.913125 1.937442 2.083177 2.095414 2.018144 1.969714 1.938496 1.995499 1.896794 1.926572 2.686135 2.947749 2.609067 2.072075 1.944128 2.443235 2.382779 2.150877 2.084277 2.456768 2.089573 2.748976 2.706168 2.890515 3.164055 3.067200 3.036976 2.956080 2.986347 2.907856 2.783102 3.026851 3.034364 2.847378 2.832541 2.696727 2.567619 2.641397 2.603109 2.685331 2.740065 2.625698 2.632075 2.753996 2.817063 2.720025 2.699429 2.800510 2.820193 2.656198 2.703112 2.783813 2.678476 2.720572 2.946502 2.960608 2.911074 3.905534 5.029702 57.410168 57.419231 57.412045 57.405123 57.404116 57.402228 57.390586 57.389008 57.392192 57.392317 57.389427 57.381429 57.387032 80.068246 105.847585 6.337404612330D+02 PT3835.700S 2018-01-28T08:32:48.000+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 32 33 34 35 36 O N 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 H H H H H H H -0.471298 -0.024930 0.351125 -0.048898 -0.593878 -0.816945 -0.772337 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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 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 -18.75251 -13.98916 -9.95617 -9.93614 -9.92563 -9.91638 -9.91358 -9.90459 -9.90359 -9.89327 -9.89161 -9.88903 -9.88580 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13238 0.85943 0.94326 0.93758 1.32087 1.01129 1.09658 0.52332 0.24752 0.39733 1.15978 0.83027 0.88748 0.75894 0.97737 0.87632 1.06522 0.00209 0.21282 0.26876 1.17459 0.81393 0.74635 0.48878 0.87689 0.85501 0.73132 -0.00888 0.04201 -0.03042 1.17434 0.81406 0.72429 0.57668 0.90733 0.83748 0.86676 0.09946 0.02763 0.01994 1.17426 0.81406 0.72191 0.68589 0.85988 0.90723 0.91419 0.06250 0.22952 0.20153 1.17423 0.81425 0.72313 0.71362 0.88059 0.91048 0.92580 0.15523 0.23176 0.25184 1.17425 0.81429 0.72276 0.71137 0.88763 0.91633 0.90203 0.17942 0.23877 0.20833 1.17424 0.81431 0.72107 0.71562 0.92454 0.89702 0.88812 0.24114 0.20325 0.17195 1.17444 0.81394 0.76602 0.39815 0.89883 0.78582 0.85997 -0.05988 0.13654 0.05238 1.17438 0.81400 0.75412 0.53050 0.91282 0.81120 0.89451 0.04044 0.23893 0.13391 1.17441 0.81401 0.75730 0.38907 0.89565 0.80238 0.88111 -0.17265 0.08119 -0.12901 1.17441 0.81402 0.75394 0.55140 0.91569 0.79818 0.89225 0.06357 0.18935 0.18975 1.17441 0.81404 0.76200 0.54555 0.86523 0.81602 0.90676 0.23740 0.23934 0.21221 1.17426 0.81423 0.72098 0.69407 0.87145 0.89309 0.90979 0.13841 0.14277 0.17497 1.17427 0.81439 0.72732 0.67842 0.92283 0.88169 0.89177 0.22408 0.16998 0.18864 0.51501 0.25461 0.51066 0.28718 0.50945 0.25031 0.51046 0.28770 0.50949 0.24150 0.50974 0.26158 0.51219 0.28602 0.51133 0.28038 0.50854 0.23786 0.50977 0.22188 0.51170 0.29035 0.51085 0.27832 0.49096 0.18285 0.51119 0.22661 0.51561 0.24574 0.51755 0.23819 0.51234 0.27618 0.51340 0.27640 0.51022 0.26430 0.51115 0.27008 0.51123 0.26721 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N 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 H H H H H H H -0.469554 -0.039039 0.310410 -0.047969 -0.570967 -0.780931 -0.755170 -0.751246 0.173763 -0.304815 0.506534 -0.342559 -0.572945 -0.534012 -0.673400 0.230373 0.202163 0.240241 0.201838 0.249011 0.228672 0.201794 0.208285 0.253602 0.268352 0.197948 0.210834 0.326191 0.262199 0.238650 0.244264 0.211478 0.210199 0.225483 0.218766 0.221558 0.00000 2.68472840e-01 4.78495510e-01 -2.43228456e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6824 1.2162 -0.6182 1.5255 -80.5430 -87.9953 -98.3897 -5.4236 -4.4685 -1.6514 8.4330 0.9807 -9.4137 -5.4236 -4.4685 -1.6514 46.1633 21.3801 -4.4554 -6.8763 7.9309 7.0195 15.9003 3.2132 -7.0722 -5.1672 -4124.3083 -773.0150 -695.4020 38.3587 -54.2188 42.2945 -36.4590 -48.9864 -30.2846 -830.6803 -823.9434 -242.2196 -35.5980 1.0157 26.9499 0 -637.0944526 5.607E-9 7.956E-6 6.2697394,0.7291081,-6.9988474,-4.0323357,-3.3222373,-1.2277955 C01 [X(C13H21N1O1)] 0.2684728 0.4784955 -0.2432285 @ -0.000006838 -0.000002221 -0.000009563 0.000011616 0.000008774 -0.000003806 -0.000022255 0.000004510 0.000004954 -0.000002489 -0.000013508 0.000004278 0.000009287 0.000009258 0.000003459 0.000022865 0.000017187 0.000001167 0.000004019 -0.000005421 0.000014772 0.000001431 0.000013026 -0.000009088 -0.000005572 0.000000559 -0.000003155 -0.000002117 0.000002343 0.000001185 0.000004369 0.000012211 -0.000035300 0.000004291 -0.000013680 0.000003563 -0.000010918 0.000004338 0.000017338 -0.000004427 -0.000014237 -0.000002170 -0.000001845 0.000018379 0.000015110 -0.000002367 -0.000001055 0.000001594 -0.000002664 0.000002071 -0.000007726 0.000003942 0.000004228 -0.000002483 -0.000001589 -0.000004051 -0.000002585 -0.000003240 -0.000005389 -0.000004609 -0.000004798 -0.000004948 -0.000002826 -0.000000724 -0.000001854 0.000005268 -0.000001882 -0.000005933 0.000004841 -0.000000923 -0.000006256 -0.000000751 0.000000140 0.000001620 0.000009223 -0.000003193 0.000002144 0.000008251 0.000004089 -0.000000847 0.000011641 0.000005150 -0.000007589 -0.000006182 0.000000123 -0.000005207 -0.000010371 -0.000002744 -0.000003887 -0.000005488 0.000002526 0.000006802 0.000000893 0.000004223 0.000001435 -0.000000808 0.000001625 0.000004278 0.000000869 -0.000000154 -0.000003403 0.000002933 0.000001706 -0.000003984 -0.000000162 -0.000000663 -0.000009692 -0.000004266 186.14519999999993 AuxInfo=1/0/N:15,7,8,6,14,12,10,5,13,4,11,9,3,2,1/E:(2,3)/CRV:6.3,7.3,9.3,11.3,12.3,14.2/rA:36ON2CCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s4;s2s5;s9;;s10s11;s2s11;s11;s14;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;s10;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000247868 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:15,7,8,6,14,12,10,5,13,4,11,9,3,2,1/E:(2,3)/CRV:6.3,7.3,9.3,11.3,12.3,14.2/rA:36ON2CCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s4;s2s5;s9;;s10s11;s2s11;s11;s14;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;s10;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21179.inp" -scrdir="/scratch/" chk=000247868-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000247868 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 16 14 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 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000258 0.000049 0.060259 0.020049 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.996342e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1017.7661458675 192 444 192 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:15,7,8,6,14,12,10,5,13,4,11,9,3,2,1/E:(2,3)/CRV:6.3,7.3,9.3,11.3,12.3,14.2/rA:36ON2CCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s4;s2s5;s9;;s10s11;s2s11;s11;s14;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;s10;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.400906 0.000000 1.497818 3.621825 0.000000 2.412524 3.711541 1.559465 0.000000 2.487222 2.454393 1.564364 2.601977 0.000000 2.469523 4.793909 1.545020 2.596618 2.530704 0.000000 2.905321 5.238786 2.580131 1.547263 3.979242 3.080783 0.000000 3.825249 3.566635 2.585693 1.547986 3.069565 3.205211 2.549088 0.000000 3.132461 1.372412 2.622156 3.058314 1.519306 3.932658 4.522544 3.473150 0.000000 3.120723 2.433691 3.275994 3.661245 2.580749 4.712319 4.887877 4.452491 1.420790 0.000000 5.435762 2.461520 5.258767 5.171441 4.336437 6.689069 6.478978 5.395740 2.818806 2.450359 0.000000 4.427430 2.825336 4.593905 4.698273 3.858733 6.068332 5.884589 5.320708 2.444130 1.409300 1.419277 0.000000 5.352041 1.364774 4.791303 4.690074 3.715954 6.078346 6.135730 4.564844 2.350580 2.756803 1.416863 2.411114 0.000000 6.849972 3.841839 6.739468 6.523033 5.854000 8.189014 7.746564 6.674741 4.337342 3.857240 1.519437 2.570802 2.562673 0.000000 7.237854 4.707281 7.201301 6.682956 6.605106 8.706425 7.695285 6.855695 5.126362 4.561091 2.554489 3.302534 3.519633 1.552564 0.000000 2.535147 3.334506 2.137556 1.109071 2.792587 3.500331 2.156947 2.165062 2.676582 2.966958 4.323382 3.813667 4.060416 5.602177 5.664627 0.000000 2.648665 3.177463 2.166694 3.523683 1.110339 2.750857 4.737046 4.119871 2.161693 2.885782 4.828212 4.199532 4.346744 6.328071 7.220216 3.720013 0.000000 3.438424 2.452977 2.195079 2.964702 1.103711 2.700765 4.368804 2.867059 2.123312 3.445347 4.742779 4.564577 3.816142 6.216499 7.012568 3.345033 1.778268 0.000000 2.780890 5.120656 2.195638 3.553364 2.706032 1.108185 4.104221 4.176143 4.185885 4.906430 6.991220 6.303704 6.416846 8.509314 9.178346 4.320737 2.465263 2.908775 0.000000 2.668943 5.704590 2.190963 2.873080 3.497469 1.103018 2.760067 3.648334 4.786472 5.392503 7.446909 6.733054 6.933348 8.919010 9.300770 3.814206 3.711336 3.760332 1.791277 0.000000 3.444011 4.818405 2.205070 2.863299 2.854796 1.104327 3.429962 2.898005 4.243392 5.262772 6.960608 6.548923 6.147208 8.441799 8.972836 3.869114 3.235671 2.579015 1.781925 1.790839 0.000000 3.486361 5.854835 2.950489 2.209152 4.385525 2.876193 1.106676 2.780104 5.193421 5.734960 7.360747 6.816514 6.873935 8.672728 8.684474 3.093553 5.076921 4.588808 3.928071 2.342647 3.026920 0.000000 3.818590 5.611753 3.526796 2.186887 4.775493 4.139926 1.105884 2.824213 5.065825 5.358058 6.631500 6.151126 6.336486 7.759032 7.497869 2.448822 5.631987 5.114780 5.184922 3.834940 4.364263 1.781646 0.000000 2.487522 5.693170 2.758491 2.196017 4.233827 3.281974 1.102955 3.512093 4.762471 4.855520 6.691080 5.882693 6.545671 7.952388 7.897639 2.539703 4.803887 4.839367 4.136055 2.793490 3.922442 1.795147 1.792226 0.000000 4.159264 2.661107 2.864585 2.214152 2.740148 3.625418 3.521458 1.104033 2.899591 4.062096 4.688193 4.821277 3.678147 5.961340 6.304915 2.504627 3.819582 2.337978 4.413875 4.313746 3.268516 3.832920 3.803329 4.377999 0.000000 4.233892 4.318524 2.876091 2.207436 3.454103 2.919923 2.852001 1.106907 4.208893 5.292156 6.361509 6.272117 5.435489 7.676490 7.928624 3.100605 4.373312 3.038353 3.894325 3.304928 2.295776 2.635121 3.263612 3.838961 1.796570 0.000000 4.591140 4.168858 3.535159 2.182740 4.078695 4.188593 2.738989 1.105733 4.230780 5.062676 5.695588 5.731915 4.928953 6.814400 6.763143 2.515581 5.154355 3.913844 5.210891 4.459739 3.882853 3.021570 2.560914 3.777173 1.784393 1.780465 0.000000 0.992245 4.864933 2.034346 3.279965 2.723542 2.541142 3.743070 4.580256 3.548198 3.517871 5.933678 4.866849 5.858576 7.363739 7.890600 3.485698 2.467622 3.660327 2.440593 2.768692 3.600239 4.150251 4.721991 3.263415 4.838419 4.849764 5.438126 0.000000 2.492534 3.409301 3.125404 3.721084 2.792057 4.484979 4.712098 4.816194 2.172976 1.093028 3.450890 2.188480 3.848951 4.755097 5.345416 3.115524 2.853514 3.834661 4.590779 5.024726 5.232191 5.554659 5.285251 4.444415 4.638302 5.573917 5.469248 2.766562 0.000000 4.891386 3.922473 5.333789 5.436930 4.752858 6.813382 6.455151 6.216439 3.441393 2.176699 2.184165 1.097168 3.416598 2.792162 3.301895 4.489023 4.980555 5.554485 7.013827 7.383211 7.399780 7.445560 6.675792 6.300498 5.814901 7.186248 6.569543 5.283078 2.529466 0.000000 6.341278 2.088549 5.637477 5.423910 4.542729 6.828619 6.863235 5.017866 3.321967 3.854278 2.183614 3.418428 1.098230 2.781378 3.686382 4.863406 5.202484 4.421018 7.195373 7.709161 6.749492 7.539591 6.981077 7.384954 4.038133 5.829973 5.266466 6.860570 4.945852 4.344238 0.000000 7.214098 4.546850 7.275240 7.221802 6.350036 8.722654 8.424087 7.523965 4.850651 4.147677 2.161832 2.786999 3.363261 1.107635 2.180644 6.288743 6.660812 6.808850 8.937262 9.450942 9.067776 9.373280 8.501165 8.512391 6.831666 8.512300 7.738884 7.625378 4.906876 2.665381 3.675006 0.000000 7.579263 4.022830 7.288712 7.064496 6.276439 8.665102 8.365341 6.993700 4.805012 4.598435 2.159061 3.450713 2.663978 1.106761 2.182153 6.228845 6.769266 6.461971 8.977508 9.464931 8.795513 9.225544 8.370589 8.680279 6.164061 7.941492 7.117287 8.079798 5.581087 3.822694 2.441600 1.776637 0.000000 7.182881 4.503223 6.976804 6.266510 6.469326 8.441552 7.246999 6.254682 5.067942 4.747979 2.826352 3.696814 3.396571 2.202642 1.104769 5.294640 7.222520 6.764203 9.018546 9.014346 8.604430 8.193254 6.950961 7.578959 5.722869 7.321908 6.031742 7.921611 5.589525 3.932961 3.413037 3.104952 2.541656 0.000000 8.319630 5.711053 8.305591 7.775201 7.681097 9.809664 8.758145 7.908457 6.189323 5.601417 3.510876 4.285481 4.453330 2.203152 1.105328 6.753677 8.268177 8.065152 10.270610 10.405373 10.065549 9.752191 8.512013 8.953392 7.340153 8.978065 7.765355 8.957254 6.361862 4.149075 4.458666 2.513801 2.523338 1.790717 0.000000 6.778296 4.968254 6.946573 6.426905 6.527248 8.484985 7.296997 6.829133 5.098495 4.297664 2.821340 3.072511 3.963384 2.205083 1.105187 5.347667 7.107700 7.084768 8.963288 8.982857 8.868295 8.342213 7.090255 7.367016 6.425075 7.924426 6.741155 7.440000 4.899463 2.805905 4.379980 2.549466 3.107782 1.784146 1.789456 0.000000 C13H21NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:15,7,8,6,14,12,10,5,13,4,11,9,3,2,1/E:(2,3)/CRV:6.3,7.3,9.3,11.3,12.3,14.2/rA:36ON2CCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s4;s2s5;s9;;s10s11;s2s11;s11;s14;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;s10;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1326704 0.2964322 0.2887095 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= 8778 NPrTT= 43743 LenC2= 8083 LenP2D= 26600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.20D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -636.741817161145 -636.844288096408 -0.102470935264 -637.077946875323 -0.233658778914 -637.086777797701 -0.008830922378 -637.093491889609 -0.006714091908 -637.094301421981 -0.000809532373 -637.094364621570 -0.000063199588 -637.094367973647 -0.000003352077 -637.094484603300 -0.000116629653 -637.094484796920 -0.000000193620 -637.094484830665 -0.000000033745 -637.094484963504 -0.000000132838 -637.094484970896 -0.000000007393 -637.094484971047 -0.000000000151 -637.094484971061 -0.000000000015 -637.094484971093 -0.000000000031 -637.094484971 16 6.337403952094e+02 -3.517198501060e+03 1.228597475012e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378930. IVT= 131842 IEndB= 131842 NGot= 939524096 MDV= 767739599 LenX= 767739599 LenY= 767702294 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= 18528 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175257565. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.70D-15 1.00D-09 XBig12= 2.51D+02 6.37D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.70D-15 1.00D-09 XBig12= 6.21D+01 1.44D+00. 108 vectors produced by pass 2 Test12= 7.70D-15 1.00D-09 XBig12= 1.44D-01 3.29D-02. 108 vectors produced by pass 3 Test12= 7.70D-15 1.00D-09 XBig12= 2.58D-05 3.91D-04. 48 vectors produced by pass 4 Test12= 7.70D-15 1.00D-09 XBig12= 1.89D-09 3.04D-06. 3 vectors produced by pass 5 Test12= 7.70D-15 1.00D-09 XBig12= 1.20D-13 2.25D-08. 1 vectors produced by pass 6 Test12= 7.70D-15 1.00D-09 XBig12= 1.42D-16 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 484 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.324 -12.317 121.653 3.400 6.983 134.641 296.910 -29.439 192.788 7.961 27.277 267.884 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2157.800S 2018-01-28T08:42:07.000+01:00 -18.75249 -13.98917 -9.95617 -9.93613 -9.92564 -9.91639 -9.91358 -9.90460 -9.90359 -9.89326 -9.89163 -9.88903 -9.88580 -9.86843 -9.86614 -0.91933 -0.85604 -0.74223 -0.73000 -0.70410 -0.67992 -0.65913 -0.62235 -0.59840 -0.57338 -0.56217 -0.55334 -0.52323 -0.47525 -0.45022 -0.44345 -0.42394 -0.41208 -0.39889 -0.39743 -0.38489 -0.37725 -0.36708 -0.36000 -0.34899 -0.34528 -0.33927 -0.33025 -0.32773 -0.32664 -0.31686 -0.31102 -0.30439 -0.29725 -0.28786 -0.27852 -0.27260 -0.25926 -0.24721 -0.22130 -0.21087 -0.19432 -0.05294 -0.04027 0.04323 0.07677 0.08737 0.09751 0.10006 0.10398 0.10557 0.11438 0.12831 0.12870 0.13905 0.14026 0.14539 0.14836 0.15700 0.15761 0.16255 0.16911 0.17026 0.17629 0.18081 0.18282 0.18818 0.19023 0.19813 0.20320 0.20855 0.21445 0.22082 0.22796 0.22941 0.24134 0.25118 0.26092 0.26402 0.27340 0.28346 0.29181 0.29598 0.30534 0.31239 0.32156 0.32595 0.33114 0.34326 0.35473 0.35996 0.36535 0.36873 0.37475 0.38681 0.39758 0.40630 0.41477 0.42038 0.42277 0.43095 0.43901 0.44407 0.45901 0.46753 0.47149 0.50104 0.50601 0.51735 0.52984 0.54443 0.55807 0.57962 0.60226 0.60512 0.62051 0.63967 0.66364 0.68163 0.70500 0.73929 0.74192 0.76966 0.79367 0.83937 0.85389 0.87377 0.90402 0.91924 0.93375 0.94820 0.96098 0.96928 0.98992 0.99436 0.99903 1.01681 1.04837 1.04995 1.07667 1.08207 1.09128 1.09992 1.11578 1.12267 1.13350 1.14777 1.17117 1.17946 1.19543 1.22547 1.22810 1.23100 1.24465 1.27818 1.31913 1.35124 1.37988 1.43811 1.47087 1.53185 1.73031 22.36585 22.48276 22.53821 22.58010 22.59720 22.61633 22.64382 22.65102 22.66450 22.67331 22.68744 22.70499 22.76079 31.56350 41.53730 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N 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 H H H H H H H -0.469647 -0.039107 0.310639 -0.048309 -0.571120 -0.780902 -0.755111 -0.751124 0.174286 -0.304935 0.506417 -0.342517 -0.572988 -0.534133 -0.673397 0.230392 0.202159 0.240242 0.201833 0.248995 0.228689 0.201806 0.208305 0.253608 0.268328 0.197964 0.210826 0.326175 0.262118 0.238620 0.244310 0.211516 0.210235 0.225486 0.218770 0.221571 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 O N C C C C C C C C C C C C C -0.143472 -0.039107 0.310639 0.182082 -0.128719 -0.101386 -0.091391 -0.074007 0.174286 -0.042816 0.506417 -0.103896 -0.328678 -0.112382 -0.007569 0.00000 -2.33268973e-01 -4.30342023e-01 -3.47256246e-01 1.93324462e+02 -1.23166244e+01 1.21652829e+02 3.40049126e+00 6.98292948e+00 1.34640679e+02 -9.8668 -5.8662 -0.0008 -0.0004 -0.0003 13.5429 30.3781 40.0198 53.7682 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.9443 39.8886 53.3275 84.9812 98.5978 127.2209 190.7971 207.0079 210.6348 230.2014 244.8573 251.0220 273.6712 290.0375 307.8693 314.9594 335.8694 367.1370 389.1084 395.5834 415.5761 427.2290 486.6793 488.8843 543.3248 605.0923 639.3922 679.0904 733.6303 780.7758 785.6357 823.8584 829.5588 853.5805 902.8576 915.5504 929.9637 935.3550 940.9387 962.2775 966.4864 980.2814 1006.0708 1011.3062 1052.8506 1059.2233 1065.1074 1117.7695 1128.1258 1140.8728 1170.4146 1184.9545 1195.5236 1219.2096 1236.2293 1247.5102 1276.4904 1305.5131 1310.7831 1317.7850 1324.7474 1343.7015 1350.7111 1376.7128 1380.4911 1387.3134 1390.6132 1404.2404 1447.5462 1464.0257 1470.4351 1471.9126 1473.7292 1476.3901 1480.0094 1484.6757 1488.8652 1492.4391 1498.6716 1553.3968 1593.4041 2965.8495 2973.5090 2975.5396 2978.6679 2981.0836 2984.4573 2986.5864 3036.3329 3059.8212 3061.2184 3065.0325 3069.8160 3079.4515 3080.0883 3085.4861 3095.6396 3099.1195 3105.7815 3122.0077 3170.0050 3538.1901 3.6135 2.9717 3.0992 2.8640 3.1553 3.6659 2.5291 1.5260 1.0249 3.3123 1.4852 1.1243 1.7957 2.3069 2.3648 1.0876 2.3688 2.8527 3.0570 2.6443 3.1883 2.3331 3.1421 3.4975 2.9387 3.1537 6.3856 3.0578 3.5009 3.0198 1.2780 3.3566 3.3458 1.6394 2.1696 1.7462 1.3880 1.3340 1.5669 1.3673 2.4533 1.3904 2.2136 2.3510 1.5500 1.5012 1.9414 1.9000 1.6427 1.4205 2.2079 1.8436 1.6428 2.9106 1.7636 1.3309 1.6340 2.2588 1.5974 1.5989 1.8046 1.4932 1.9128 1.2156 1.9903 1.2551 1.1983 1.2037 1.0860 1.0532 1.3342 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