Gaussian 09 GINC-KIMIK2032 CBGUSER 000129623 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.17539999999985 0 1 AuxInfo=1/0/N:13,17,18,8,7,16,14,15,12,20,10,11,9,19,6,5,3,4,2,1/E:(2,3)(7,8)(11,12)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1/rA:42OO1NNNN2CCC3C3C3CCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;;;s7;s3;s9;s9;s1s7;s8;s10;s11;s14s15;s10;s11;s2s3s6;s5s6;s7;s7;s8;s8;s12;s12;s13;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s3;s4;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10915.inp" -scrdir="/scratch/" chk=000129623.chk nprocshared=4 mem=7GB #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 000129623 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 17 18 18 18 20 4 12 19 9 19 39 5 40 20 41 19 20 8 12 21 22 13 23 24 10 11 14 17 15 18 25 26 27 28 29 16 30 16 31 32 33 34 35 36 37 38 42 1.456 1.421 1.228 1.414 1.3884 1.0166 1.3796 1.0204 1.3714 1.0146 1.3816 1.2941 1.526 1.522 1.0969 1.096 1.5203 1.096 1.0964 1.3876 1.3876 1.395 1.4945 1.395 1.4945 1.097 1.0967 1.0945 1.0947 1.0947 1.395 1.0868 1.3947 1.0868 1.0861 1.0927 1.0994 1.0922 1.095 1.0951 1.0956 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 4 9 9 19 1 1 5 4 4 20 19 8 8 8 12 12 21 7 7 7 13 13 23 3 3 10 9 9 14 9 9 15 1 1 1 7 7 25 8 8 8 27 27 28 10 10 16 11 11 16 14 14 15 10 10 10 33 33 34 11 11 11 36 36 37 2 2 3 5 5 6 1 3 3 3 4 4 4 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 12 19 39 39 5 40 40 20 41 41 20 12 21 22 21 22 22 13 23 24 23 24 24 10 11 11 14 17 17 15 18 18 7 25 26 25 26 26 27 28 29 28 29 29 16 30 30 16 31 31 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 3 6 6 6 42 42 107.6263 128.5072 115.8895 115.6005 111.4645 101.1265 106.6533 118.4238 119.0717 122.5025 118.4753 111.6741 108.8486 110.0569 109.2998 109.2623 107.6067 111.499 110.4502 109.8603 108.7217 109.0201 107.1764 119.4686 119.4714 121.06 119.4606 121.7899 118.7495 119.4754 121.7847 118.7399 108.8463 110.3332 109.6507 109.8117 109.3454 108.839 110.2696 111.0005 111.0132 108.0806 108.0579 108.3119 120.0041 120.92 119.0757 119.9983 120.9833 119.0184 120.0016 119.9937 120.0046 114.0466 108.7184 111.8919 102.996 113.4218 104.8266 110.4101 110.7351 111.761 109.4418 107.4472 106.9193 125.1672 124.6852 110.1473 128.7471 109.8621 121.3813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 4 4 4 19 19 39 39 9 9 39 39 1 1 40 40 4 4 41 41 20 20 19 19 12 12 12 21 21 21 22 22 22 8 8 8 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 3 3 11 11 3 3 10 10 9 9 17 17 9 9 9 14 14 14 9 9 18 18 9 9 9 15 15 15 10 10 30 30 11 11 31 31 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 4 4 12 12 12 9 9 9 9 19 19 19 19 5 5 5 5 20 20 20 20 19 19 20 20 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 16 16 16 16 16 16 16 16 5 40 7 25 26 10 11 10 11 2 6 2 6 20 41 20 41 6 42 6 42 2 3 5 42 13 23 24 13 23 24 13 23 24 1 25 26 1 25 26 1 25 26 27 28 29 27 28 29 27 28 29 14 17 14 17 15 18 15 18 16 30 16 30 33 34 35 33 34 35 16 31 16 31 36 37 38 36 37 38 15 32 15 32 14 32 14 32 175.4187 62.3915 -179.9928 -59.4345 60.4326 -29.7881 150.1685 149.5825 -30.4608 -30.3961 149.8309 150.2318 -29.5413 99.3516 -81.1643 -151.1335 28.3505 -6.6207 174.4996 173.914 -4.9656 0.2221 179.9964 -179.9943 -1.2286 178.2351 -60.7636 57.2578 -61.0024 59.9989 178.0204 56.7008 177.7021 -64.2764 60.6522 -60.2268 -179.5834 -59.8469 179.2741 59.9175 -177.355 61.766 -57.5906 -179.9095 60.3449 -60.1842 58.0857 -61.6599 177.811 -58.4431 -178.1886 61.2823 179.9518 -0.048 -0.0041 179.996 -179.9509 0.0109 0.0051 179.9668 0.008 -179.8211 -179.9922 0.1787 -40.5078 -154.7879 89.9132 139.4924 25.2123 -90.0866 -0.0098 -179.9645 -179.9728 0.0725 67.0045 -54.3685 -173.4581 -113.0335 125.5935 6.504 -0.0128 -179.9642 179.8194 -0.1319 0.0137 179.9651 179.9693 -0.0793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68382 LenC2= 10802 LenP2D= 33272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.58D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00371 0.00415 0.00472 0.00529 0.00782 0.00961 0.01364 0.01482 0.01632 0.01644 0.01726 0.01737 0.01877 0.01944 0.02045 0.02116 0.02155 0.02156 0.02162 0.02171 0.02201 0.03043 0.03484 0.03574 0.03627 0.04775 0.04868 0.04911 0.05271 0.05551 0.05587 0.05609 0.05729 0.06443 0.07120 0.07211 0.07245 0.07256 0.08355 0.08605 0.10520 0.11680 0.12209 0.12415 0.13616 0.15126 0.15600 0.15862 0.15932 0.15961 0.15994 0.15999 0.16000 0.16001 0.16003 0.16006 0.16018 0.16062 0.16178 0.16273 0.19888 0.21554 0.21837 0.22048 0.22126 0.22232 0.22440 0.23124 0.23740 0.24342 0.24735 0.24955 0.25004 0.25140 0.25273 0.26746 0.28272 0.29868 0.30288 0.30599 0.32985 0.33164 0.33483 0.33657 0.33880 0.34046 0.34061 0.34097 0.34122 0.34143 0.34162 0.34216 0.34251 0.34274 0.34287 0.34302 0.34538 0.34564 0.35154 0.35186 0.35300 0.38734 0.39787 0.42774 0.43106 0.44156 0.44925 0.45090 0.45669 0.46422 0.46818 0.47209 0.47930 0.49160 0.50619 0.51088 0.57152 0.68290 0.88619 RFO step: Lambda=-8.18160033D-08. 1 2 3 0.01268496 0.00010476 0.00000001 0.00004378 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 2.87584 2.81481 2.39628 2.70840 2.62338 1.93483 2.67548 1.95962 2.61421 1.94230 2.73369 2.47457 2.92205 2.89680 2.09406 2.09711 2.91667 2.09044 2.09635 2.69519 2.69944 2.67954 2.86142 2.67121 2.87062 2.09367 2.08969 2.08898 2.09097 2.09158 2.66484 2.07173 2.66866 2.07178 2.07046 2.09035 2.08508 2.08833 2.09591 2.08989 2.08412 2.09108 1.88799 2.22477 2.07461 1.97279 1.90758 1.76144 1.87176 2.12733 2.08245 2.03848 2.01206 1.99083 1.91656 1.91117 1.90210 1.87831 1.86006 1.96232 1.90248 1.90365 1.91988 1.91396 1.85857 2.11522 2.04799 2.11912 2.05724 2.12992 2.09561 2.07213 2.10632 2.10467 1.85760 1.89943 1.89884 1.94986 1.95827 1.89821 1.94477 1.93658 1.93989 1.88056 1.88127 1.87796 2.12018 2.07065 2.09222 2.10698 2.07993 2.09618 2.09012 2.09657 2.09645 1.94086 1.93370 1.93241 1.89215 1.85850 1.90410 1.95839 1.94436 1.93240 1.86859 1.86875 1.88773 2.19113 2.20284 1.88901 2.17551 1.97184 2.13581 -1.89656 2.41795 3.10970 -1.06960 0.99613 -0.96980 2.21561 2.34257 -0.75521 0.04359 -3.07720 3.02275 -0.09804 1.73758 -1.11410 -2.65024 0.78126 0.04154 -3.10895 2.90012 -0.25036 0.06251 -3.10007 3.12120 -0.01070 3.13391 -1.01569 1.00702 -1.00860 1.12499 -3.13549 1.02809 -3.12150 -1.09880 1.13175 -0.93935 -3.07636 -1.01681 -3.08790 1.05826 -3.02739 1.18470 -0.95232 3.14100 1.04547 -1.04352 1.01728 -1.07825 3.11595 -1.02116 -3.11669 1.07751 -3.13300 -0.02232 -0.03702 3.07366 3.11950 -0.03392 0.02183 -3.13159 0.02397 -3.13604 -3.08734 0.03583 -0.76297 -2.86860 1.29954 2.34705 0.24142 -1.87363 0.00732 3.13469 -3.12246 0.00491 1.19300 -0.90187 -3.00338 -1.96064 2.22767 0.12617 0.00404 3.13585 -3.11891 0.01290 -0.02013 3.13124 3.13582 0.00401 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 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 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00053 0.00039 0.00039 0.00043 0.00039 0.00039 0.00042 -0.00038 -0.00042 -0.00072 -0.00038 -0.00042 -0.00072 -0.00032 -0.00035 -0.00065 0.00027 0.00027 0.00028 0.00020 0.00020 0.00021 0.00028 0.00027 0.00028 -0.00014 -0.00013 -0.00006 -0.00005 0.00013 0.00009 0.00005 0.00001 0.00002 0.00002 0.00001 0.00001 0.00064 0.00063 0.00063 0.00065 0.00064 0.00064 0.00000 0.00002 0.00004 0.00006 -0.00104 -0.00106 -0.00102 -0.00108 -0.00110 -0.00107 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00005 -0.00004 2.87598 2.81501 2.39626 2.70841 2.62339 1.93482 2.67538 1.95962 2.61416 1.94231 2.73372 2.47461 2.92203 2.89674 2.09405 2.09714 2.91667 2.09046 2.09636 2.69517 2.69945 2.67955 2.86141 2.67121 2.87063 2.09377 2.08959 2.08898 2.09097 2.09159 2.66484 2.07173 2.66867 2.07178 2.07046 2.09034 2.08508 2.08833 2.09590 2.08991 2.08412 2.09105 1.88763 2.22469 2.07461 1.97285 1.90760 1.76203 1.87155 2.12722 2.08255 2.03822 2.01209 1.99100 1.91657 1.91113 1.90192 1.87833 1.86007 1.96230 1.90257 1.90368 1.91984 1.91392 1.85855 2.11517 2.04802 2.11915 2.05724 2.12990 2.09564 2.07211 2.10632 2.10469 1.85764 1.89953 1.89837 1.94966 1.95865 1.89834 1.94478 1.93659 1.93987 1.88056 1.88128 1.87796 2.12016 2.07067 2.09221 2.10698 2.07995 2.09617 2.09014 2.09658 2.09643 1.94084 1.93371 1.93241 1.89217 1.85850 1.90408 1.95840 1.94435 1.93239 1.86860 1.86875 1.88772 2.19110 2.20282 1.88905 2.17544 1.97195 2.13576 -1.90195 2.41253 3.10173 -1.07773 0.98795 -0.97001 2.21532 2.34259 -0.75527 0.04392 -3.07677 3.02285 -0.09784 1.73253 -1.11802 -2.65470 0.77793 0.04021 -3.10999 2.89775 -0.25245 0.06205 -3.10062 3.12112 -0.01109 3.13440 -1.01519 1.00754 -1.00821 1.12539 -3.13506 1.02848 -3.12111 -1.09837 1.13137 -0.93976 -3.07708 -1.01719 -3.08832 1.05755 -3.02770 1.18435 -0.95297 3.14128 1.04574 -1.04324 1.01749 -1.07805 3.11616 -1.02089 -3.11642 1.07778 -3.13315 -0.02246 -0.03708 3.07362 3.11963 -0.03383 0.02188 -3.13158 0.02399 -3.13602 -3.08733 0.03584 -0.76232 -2.86797 1.30017 2.34770 0.24206 -1.87299 0.00732 3.13470 -3.12242 0.00496 1.19196 -0.90293 -3.00440 -1.96172 2.22658 0.12510 0.00406 3.13586 -3.11889 0.01291 -0.02016 3.13122 3.13577 0.00397 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.061636 0.012727 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -5.402896e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 17 18 18 18 20 4 12 19 9 19 39 5 40 20 41 19 20 8 12 21 22 13 23 24 10 11 14 17 15 18 25 26 27 28 29 16 30 16 31 32 33 34 35 36 37 38 42 1.5218 1.4895 1.2681 1.4332 1.3882 1.0239 1.4158 1.037 1.3834 1.0278 1.4466 1.3095 1.5463 1.5329 1.1081 1.1097 1.5434 1.1062 1.1093 1.4262 1.4285 1.418 1.5142 1.4135 1.5191 1.1079 1.1058 1.1054 1.1065 1.1068 1.4102 1.0963 1.4122 1.0963 1.0956 1.1062 1.1034 1.1051 1.1091 1.1059 1.1029 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 4 9 9 19 1 1 5 4 4 20 19 8 8 8 12 12 21 7 7 7 13 13 23 3 3 10 9 9 14 9 9 15 1 1 1 7 7 25 8 8 8 27 27 28 10 10 16 11 11 16 14 14 15 10 10 10 33 33 34 11 11 11 36 36 37 2 2 3 5 5 6 1 3 3 3 4 4 4 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 12 19 39 39 5 40 40 20 41 41 20 12 21 22 21 22 22 13 23 24 23 24 24 10 11 11 14 17 17 15 18 18 7 25 26 25 26 26 27 28 29 28 29 29 16 30 30 16 31 31 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 3 6 6 6 42 42 108.174 127.4698 118.8665 113.0327 109.2963 100.9232 107.2442 121.8868 119.3156 116.7963 115.2826 114.0661 109.8107 109.5019 108.9822 107.6195 106.5736 112.4327 109.0042 109.071 110.001 109.6615 106.4883 121.1933 117.3409 121.4168 117.8713 122.0353 120.0697 118.7244 120.6833 120.5888 106.4327 108.8292 108.7956 111.719 112.2003 108.7594 111.4273 110.9578 111.1474 107.7483 107.7887 107.599 121.4771 118.6393 119.8753 120.7212 119.1714 120.1024 119.7549 120.1247 120.118 111.2032 110.7926 110.7187 108.4125 106.4842 109.0968 112.2073 111.4038 110.7181 107.0624 107.0712 108.1591 125.5424 126.2133 108.2324 124.6473 112.9779 122.3728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 4 4 4 19 19 39 39 9 9 39 39 1 1 40 40 4 4 41 41 20 20 19 19 12 12 12 21 21 21 22 22 22 8 8 8 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 3 3 11 11 3 3 10 10 9 9 17 17 9 9 9 14 14 14 9 9 18 18 9 9 9 15 15 15 10 10 30 30 11 11 31 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 4 4 12 12 12 9 9 9 9 19 19 19 19 5 5 5 5 20 20 20 20 19 19 20 20 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 16 16 16 16 16 16 16 5 40 7 25 26 10 11 10 11 2 6 2 6 20 41 20 41 6 42 6 42 2 3 5 42 13 23 24 13 23 24 13 23 24 1 25 26 1 25 26 1 25 26 27 28 29 27 28 29 27 28 29 14 17 14 17 15 18 15 18 16 30 16 30 33 34 35 33 34 35 16 31 16 31 36 37 38 36 37 38 15 32 15 32 14 32 14 -108.6652 138.5386 178.1725 -61.2834 57.0742 -55.5656 126.9449 134.2191 -43.2704 2.4976 -176.3105 173.1908 -5.6173 99.5559 -63.8332 -151.8477 44.7631 2.3799 -178.1296 166.1647 -14.3449 3.5814 -177.6207 178.8316 -0.613 179.5596 -58.1945 57.6978 -57.7885 64.4575 -179.6503 58.9052 -178.8488 -62.9565 64.8444 -53.8207 -176.2627 -58.2589 -176.9239 60.6341 -173.4566 67.8784 -54.5636 179.9662 59.9011 -59.7891 58.286 -61.7791 178.5307 -58.5082 -178.5733 61.7365 -179.5078 -1.279 -2.121 176.1078 178.7342 -1.9434 1.2506 -179.4269 1.3733 -179.682 -176.8917 2.053 -43.7148 -164.3587 74.458 134.4759 13.8321 -107.3513 0.4194 179.6042 -178.9038 0.2811 68.3541 -51.6736 -172.0808 -112.3361 127.6362 7.229 0.2316 179.671 -178.7002 0.7391 -1.1536 179.407 179.6691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.17539999999985 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6.884269 8.895757 9.116120 9.613638 7.049883 7.558213 4.382956 2.062083 4.690888 5.792848 5.102887 6.140455 4.544967 3.845491 7.545030 6.747073 7.566125 9.523552 9.881952 10.687695 6.545204 7.996496 6.482452 7.463241 6.777292 8.521451 5.502243 2.341095 0.000000 4.178485 2.426290 3.902348 3.391359 2.081674 2.119174 5.825332 6.966609 5.053496 5.499343 6.109280 4.718621 8.167435 6.830138 7.326306 7.639062 4.996778 6.234954 2.547339 1.106554 5.562189 6.382474 6.720574 7.420764 5.330991 4.081683 9.010543 8.017199 8.614787 7.391349 8.186899 8.680673 4.703953 5.942163 4.304006 6.369483 5.527469 7.233291 4.253579 4.043752 2.293708 0.000000 0.5593222 0.1263128 0.1062327 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= 227 227 227 227 227 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 13530 NPrTT= 68382 LenC2= 11039 LenP2D= 33992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.97D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 231 231 231 231 231 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -914.378570128297 -914.216958867272 0.161611261025 -914.621784382495 -0.404825515223 -914.733021132732 -0.111236750236 -914.833849095709 -0.100827962977 -914.845480089608 -0.011630993899 -914.848619546137 -0.003139456529 -914.849049331058 -0.000429784921 -914.849069535173 -0.000020204115 -914.849072903848 -0.000003368675 -914.849102836717 -0.000029932869 -914.849103036407 -0.000000199690 -914.849103111163 -0.000000074756 -914.849103224884 -0.000000113721 -914.849103245584 -0.000000020700 -914.849103246612 -0.000000001028 -914.849103246606 0.000000000005 -914.849103246636 -0.000000000030 -914.849103247 18 9.119168904074e+02 -5.110992529457e+03 1.795902612234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.01325252e+00 2.64949275e-01 7.37867323e-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 37 38 39 40 41 42 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010326374 -0.012188043 -0.047356347 -0.026901932 0.037236895 -0.040519933 -0.002875855 -0.014173802 0.005193975 -0.010523173 0.008560545 0.030003042 -0.007442693 -0.016266347 0.008460988 0.043585575 -0.016684552 0.021962359 -0.002108521 0.008603892 -0.006521329 0.002549328 -0.002356936 -0.002703549 0.021593970 0.009986915 -0.014653849 -0.004637035 0.026851055 0.005305089 -0.008866541 -0.028216432 -0.003751849 -0.000242713 -0.021976483 0.015217543 0.004926837 -0.000273868 -0.002591712 -0.009893073 -0.002201427 0.000757741 -0.006702362 -0.002423032 0.002913674 -0.013949701 0.000240533 0.002041426 -0.017609876 0.013977487 0.021163038 0.002583783 -0.003139392 -0.004117329 -0.000180588 -0.026733780 0.012495264 -0.005227292 0.023629487 -0.023815740 -0.004620059 -0.004836996 -0.001818063 0.001894761 -0.003303012 0.006251103 -0.004743558 0.004392622 -0.002339800 0.003231730 0.006522555 0.004759821 0.007455184 0.007689359 0.008459942 -0.006171453 -0.000968141 0.007401060 0.006145339 0.000693953 -0.004797151 -0.002802989 -0.005287250 -0.004023688 0.003888624 -0.004920819 0.004553745 -0.000818190 0.006337331 0.001975385 0.000178429 -0.006471489 -0.001510508 -0.006709786 -0.000916519 0.001109874 0.009234098 -0.000300347 -0.005480707 -0.006845873 0.001882898 0.004239403 0.010022531 0.001196346 -0.006293173 0.008679396 -0.004481956 0.003385138 0.007193182 0.000061717 -0.004894592 -0.003030471 -0.003151682 0.000852377 0.007658455 0.000930202 0.006594098 0.006950499 0.013721316 0.015688047 -0.001258947 0.006229510 -0.010906034 -0.003935414 0.002527685 -0.002688781 0.047356347 0.012420016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -914.894189876821 -914.894822572173 -0.000632695353 -914.894808814060 0.000013758113 -914.894827785665 -0.000018971605 -914.894821033921 0.000006751744 -914.894820589961 0.000000443960 -914.894821389880 -0.000000799919 -914.894821492906 -0.000000103026 -914.894821525287 -0.000000032382 -914.894821528748 -0.000000003461 -914.894821528807 -0.000000000059 -914.894821528806 0.000000000001 -914.894821528786 0.000000000020 -914.894821529 13 9.104134514563e+02 -5.103163125636e+03 1.792961425047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788532 -18.729408 -14.081886 -14.073147 -14.026818 -13.992005 -10.014650 -9.986342 -9.938114 -9.934927 -9.912701 -9.909615 -9.897353 -9.896231 -9.894782 -9.894460 -9.893890 -9.888469 -9.880505 -9.872990 -0.982134 -0.952342 -0.895682 -0.854396 -0.828888 -0.767824 -0.742486 -0.706275 -0.705236 -0.679343 -0.642480 -0.631271 -0.606617 -0.588631 -0.561133 -0.543138 -0.533988 -0.525135 -0.511483 -0.500882 -0.480932 -0.462802 -0.447754 -0.437259 -0.420451 -0.408961 -0.405681 -0.387931 -0.382873 -0.380637 -0.374565 -0.370498 -0.362268 -0.353142 -0.352250 -0.348085 -0.346943 -0.344126 -0.324997 -0.320544 -0.319200 -0.299095 -0.297250 -0.295378 -0.291516 -0.285547 -0.280391 -0.246402 -0.242923 -0.237632 -0.218672 -0.214888 -0.206488 -0.197068 -0.193298 -0.069462 -0.028101 -0.024445 0.002817 0.032185 0.038212 0.060475 0.065176 0.090835 0.095455 0.098253 0.104467 0.110300 0.111232 0.115806 0.123197 0.128705 0.136742 0.142980 0.146882 0.147717 0.154182 0.158024 0.158651 0.163554 0.167701 0.173617 0.178065 0.180106 0.181458 0.190198 0.194290 0.203784 0.208875 0.213923 0.226665 0.229270 0.236059 0.238115 0.245999 0.251742 0.253535 0.262370 0.274330 0.279081 0.282034 0.283151 0.290553 0.298448 0.304858 0.311150 0.315313 0.323964 0.328334 0.329154 0.341378 0.343540 0.355267 0.361898 0.369637 0.373726 0.380960 0.385729 0.387548 0.398656 0.401679 0.405720 0.408094 0.415207 0.422122 0.426370 0.432726 0.440240 0.444345 0.449973 0.457251 0.471166 0.475188 0.480400 0.481124 0.507393 0.523203 0.535615 0.544669 0.551219 0.562387 0.576969 0.589624 0.608569 0.635642 0.635757 0.641138 0.659700 0.678196 0.688617 0.701344 0.705717 0.725199 0.755933 0.765651 0.782430 0.800933 0.805607 0.810908 0.832456 0.837140 0.846467 0.867780 0.881156 0.899118 0.918674 0.938894 0.943555 0.955387 0.970212 0.971468 0.975565 0.994946 1.006649 1.021981 1.031175 1.049953 1.059572 1.073278 1.084210 1.087419 1.099540 1.107763 1.112683 1.151034 1.157792 1.170465 1.185475 1.195870 1.199526 1.222482 1.231236 1.242007 1.263636 1.301097 1.336050 1.340329 1.404049 1.422628 1.442510 1.458285 1.492171 1.705438 1.713287 22.311043 22.418782 22.448965 22.487744 22.562097 22.582987 22.601516 22.629512 22.637835 22.654896 22.668247 22.691884 22.701491 22.802424 31.402029 31.435589 31.507134 31.527829 41.485486 41.566181 29.118855 29.117549 22.049895 22.046451 22.044620 22.045902 15.958802 15.956340 15.955459 15.958808 15.955309 15.955492 15.955694 15.955046 15.956031 15.957616 15.954948 15.959053 15.957822 15.955409 2.176600 2.370504 2.316168 2.146554 2.106865 1.577435 1.879861 1.538629 1.495568 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6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13265 0.85908 0.96660 0.93877 1.13886 0.92892 1.25526 0.41237 0.20452 0.45617 1.13251 0.85921 0.97115 0.85665 1.22730 1.11463 1.04151 0.39979 0.36791 0.30604 1.15913 0.83112 0.82203 0.74966 0.99572 1.05597 1.06939 0.17794 0.27514 0.32694 1.15996 0.83020 0.89771 0.85494 0.97583 0.91215 0.95110 0.19668 0.15099 0.24756 1.15922 0.83113 0.83661 0.68039 0.96831 1.08180 1.03157 0.14762 0.32986 0.24128 1.15970 0.83043 0.87848 0.74233 0.92626 0.99298 1.02485 0.06378 0.23365 0.31831 1.17429 0.81423 0.72607 0.61485 0.86627 0.89384 0.90206 0.06768 0.14702 0.16883 1.17430 0.81433 0.72565 0.59892 0.85466 0.90644 0.89196 0.07143 0.15340 0.14921 1.17435 0.81390 0.75359 0.39927 0.82124 0.91882 0.83793 -0.02301 -0.04462 0.20148 1.17442 0.81391 0.76010 0.38361 0.90937 0.90459 0.75687 -0.15095 -0.10638 0.19036 1.17440 0.81394 0.75593 0.38479 0.91076 0.89808 0.77118 -0.08596 -0.17995 0.21618 1.17446 0.81411 0.75016 0.62370 0.92550 0.69833 0.94485 0.13679 0.01834 0.17231 1.17426 0.81438 0.72505 0.68495 0.90266 0.89433 0.90253 0.19830 0.18545 0.20356 1.17439 0.81406 0.75236 0.54781 0.92149 0.91989 0.77188 0.13302 0.12307 0.25626 1.17439 0.81407 0.75149 0.54885 0.90880 0.93113 0.77564 0.05994 0.19900 0.25876 1.17441 0.81415 0.75522 0.51752 0.93156 0.91616 0.75910 0.11683 0.00499 0.24373 1.17417 0.81428 0.72125 0.73980 0.93553 0.86521 0.93797 0.23877 0.15924 0.24052 1.17419 0.81431 0.72143 0.73309 0.90004 0.91096 0.91947 0.20272 0.23267 0.22602 1.17453 0.81427 0.79736 0.20349 0.85311 0.81600 0.81247 0.11279 0.13149 0.13485 1.17445 0.81430 0.78369 0.39170 0.83656 0.85923 0.86011 0.01221 0.16413 0.19377 0.51096 0.28256 0.51042 0.29741 0.51286 0.26613 0.51385 0.29837 0.51439 0.28924 0.51408 0.25798 0.51119 0.27209 0.51065 0.27893 0.51081 0.28387 0.51654 0.25192 0.51678 0.25208 0.51628 0.25972 0.50794 0.26899 0.51261 0.27250 0.50094 0.21071 0.50875 0.26679 0.50696 0.24809 0.51144 0.25505 0.48853 0.18279 0.50352 0.20037 0.49328 0.19845 0.50540 0.23939 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.293201 -0.276692 -0.463034 -0.177113 -0.307784 -0.170755 -0.375148 -0.340302 0.147049 0.364115 0.340654 -0.258554 -0.685470 -0.414247 -0.422063 -0.233679 -0.826735 -0.834894 0.149637 -0.090160 0.206479 0.192174 0.221005 0.187781 0.196371 0.227943 0.216720 0.210418 0.205318 0.231542 0.231137 0.224004 0.223065 0.214892 0.288352 0.224463 0.244949 0.233507 0.328678 0.296103 0.308267 0.255206 0.00000 1.26027157e+00 -1.72235173e-02 3.96552734e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2033 -0.0438 1.0079 3.3584 -109.9627 -103.7918 -125.0846 11.7182 -3.2474 0.1090 2.9837 9.1546 -12.1382 11.7182 -3.2474 0.1090 -109.4632 21.1329 -17.0395 11.1274 29.6464 3.2372 -2.6991 -1.1394 -8.8516 -14.6325 -10316.0690 -2158.4071 -336.2696 251.5149 217.8599 353.7501 -34.3226 126.8983 -16.0598 -1941.2571 -1908.0926 -452.1049 26.9451 37.2309 46.8033 0 -914.8948215 3.125E-9 6.982E-6 2.2182846,6.8062061,-9.0244907,8.7121636,-2.414361,0.0810021 C01 [X(C14H22N4O2)] 1.2602716 -0.0172235 0.3965527 @ -0.000010984 -0.000006122 -0.000001140 -0.000008227 0.000005041 -0.000009295 -0.000008909 0.000007265 0.000000238 0.000019440 -0.000010697 0.000014387 -0.000029640 0.000003014 -0.000023130 -0.000012619 0.000000047 0.000007555 0.000005209 -0.000005589 0.000005825 -0.000005744 0.000007774 -0.000000198 -0.000005968 0.000003003 0.000001424 0.000010418 -0.000004076 0.000000663 -0.000001177 -0.000004499 0.000003033 0.000001553 0.000006087 0.000001538 -0.000002990 -0.000001553 -0.000000688 -0.000005437 0.000000869 -0.000000320 0.000002249 -0.000002807 0.000000700 -0.000000139 -0.000000188 0.000004662 -0.000000807 0.000001147 -0.000001685 -0.000002611 -0.000001523 0.000002262 0.000013862 -0.000014118 0.000008803 0.000038915 0.000012994 -0.000012946 0.000001306 -0.000003182 -0.000002634 -0.000001160 0.000001030 -0.000000713 -0.000000033 0.000001086 0.000000422 0.000000427 0.000002573 0.000001986 0.000003492 0.000002604 0.000002181 0.000000248 0.000001639 -0.000012723 -0.000000195 -0.000000330 0.000001011 0.000001877 -0.000000921 -0.000001500 -0.000000350 -0.000000979 0.000000791 0.000000698 -0.000000351 0.000001153 -0.000000431 -0.000000787 0.000004882 -0.000000167 -0.000001389 0.000003245 0.000001123 0.000001677 -0.000001300 -0.000000736 0.000001131 -0.000000148 0.000000627 -0.000000948 -0.000001318 0.000000645 0.000000953 0.000003203 0.000001126 -0.000000607 0.000001856 0.000000517 -0.000000118 0.000004059 0.000002244 0.000002318 -0.000000004 0.000001183 0.000000642 -0.000005811 -0.000001317 0.000003501 0.000003290 -0.000007519 -0.000005613 -0.000003616 256.17539999999985 AuxInfo=1/0/N:13,17,18,8,7,16,14,15,12,20,10,11,9,19,6,5,3,4,2,1/E:(2,3)(7,8)(11,12)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1/rA:42OO1NNNN2CCC3C3C3CCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;;;s7;s3;s9;s9;s1s7;s8;s10;s11;s14s15;s10;s11;s2s3s6;s5s6;s7;s7;s8;s8;s12;s12;s13;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s3;s4;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000129623 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H22N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.17539999999985 0 1 AuxInfo=1/0/N:13,17,18,8,7,16,14,15,12,20,10,11,9,19,6,5,3,4,2,1/E:(2,3)(7,8)(11,12)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1/rA:42OO1NNNN2CCC3C3C3CCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;;;s7;s3;s9;s9;s1s7;s8;s10;s11;s14s15;s10;s11;s2s3s6;s5s6;s7;s7;s8;s8;s12;s12;s13;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s3;s4;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11910.inp" -scrdir="/scratch/" chk=000129623-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 000129623 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000017 0.094084 0.026642 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.987107e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1484.8934304848 244 568 244 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.17539999999985 AuxInfo=1/0/N:13,17,18,8,7,16,14,15,12,20,10,11,9,19,6,5,3,4,2,1/E:(2,3)(7,8)(11,12)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1/rA:42OO1NNNN2CCC3C3C3CCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;;;s7;s3;s9;s9;s1s7;s8;s10;s11;s14s15;s10;s11;s2s3s6;s5s6;s7;s7;s8;s8;s12;s12;s13;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s3;s4;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.805580 0.000000 5.667051 2.362576 0.000000 1.521831 5.099148 5.022575 0.000000 2.396763 4.138919 4.681154 1.415804 0.000000 3.674034 2.422419 2.297063 2.878842 2.385012 0.000000 2.420829 6.836158 6.263248 3.775158 4.538743 4.919264 0.000000 3.000188 8.219955 7.635827 4.401371 5.381483 6.161141 1.546284 0.000000 7.046765 2.999486 1.433221 6.454495 6.069438 3.695942 7.423934 8.840586 0.000000 8.093124 3.250654 2.491115 7.327450 6.781990 4.515158 8.706825 10.110687 1.426232 0.000000 7.543333 4.142691 2.444444 7.189904 6.962008 4.610365 7.463344 8.895200 1.428485 2.489715 0.000000 1.489534 5.764167 5.121772 2.439005 3.320005 3.607295 1.532919 2.583414 6.401613 7.609264 6.654337 0.000000 4.395063 9.348336 8.809794 5.863297 6.722033 7.457965 2.567999 1.543435 9.924004 11.238508 9.831371 3.950637 0.000000 9.408559 4.486819 3.763591 8.707745 8.173155 5.886877 9.839604 11.271680 2.436300 1.417954 2.834297 8.830918 12.326315 0.000000 8.950022 5.166241 3.736868 8.593914 8.322044 5.961136 8.782415 10.217660 2.445312 2.851482 1.413544 8.039485 11.085787 2.441219 0.000000 9.794215 5.309341 4.254200 9.271859 8.857510 6.501603 9.882457 11.328903 2.821786 2.467258 2.456004 9.027386 12.267089 1.410175 1.412193 0.000000 8.056943 3.003210 2.972419 7.071607 6.384707 4.390529 9.074511 10.408230 2.572548 1.514196 3.886013 7.836416 11.641823 2.540662 4.364345 3.846605 0.000000 6.821744 4.704389 2.862436 6.734805 6.724379 4.545739 6.343697 7.747510 2.561790 3.879878 1.519068 5.727973 8.578813 4.353334 2.547754 3.848992 5.132619 0.000000 5.038471 1.268056 1.388233 4.318483 3.653419 1.446607 5.995106 7.357730 2.530235 3.206409 3.621058 4.822462 8.554738 4.555529 4.856020 5.237356 3.182277 3.949797 0.000000 3.320032 2.760581 3.494979 2.446932 1.383382 1.309487 5.003023 6.122923 4.820341 5.473501 5.791113 3.762476 7.409511 6.851310 7.106087 7.564812 5.111559 5.737921 2.329267 0.000000 2.630972 6.654185 6.426817 4.034362 4.489064 5.003728 1.108126 2.186408 7.558393 8.798353 7.629256 2.163989 2.800135 9.920124 8.924582 9.984966 9.144347 6.573416 5.988745 4.908862 0.000000 3.377485 7.027902 6.185294 4.572393 5.308425 5.231183 1.109744 2.183632 7.204349 8.560386 7.037542 2.147376 2.804778 9.588870 8.287548 9.479448 9.105436 5.777266 6.135549 5.551302 1.777929 0.000000 2.640883 8.263255 7.912449 4.021955 4.983992 6.179687 2.174565 1.106216 9.201343 10.392547 9.413182 2.814076 2.184918 11.624999 10.776045 11.805827 10.535798 8.381371 7.469829 5.927198 2.539361 3.092036 0.000000 3.397565 8.572274 7.724514 4.576254 5.743838 6.374214 2.177746 1.109339 8.918223 10.197921 8.943679 2.812538 2.182888 11.348530 10.257087 11.384740 10.509899 7.774746 7.594787 6.478021 3.096820 2.528058 1.775087 0.000000 2.124018 6.248228 5.264025 2.669067 3.821985 3.940686 2.198703 2.821319 6.529019 7.736552 6.756929 1.107921 4.265397 8.948069 8.130637 9.129432 7.966212 5.816593 5.171942 4.278853 3.101101 2.559535 3.117156 2.597227 0.000000 2.122015 4.793453 4.115430 2.631676 3.132732 2.778782 2.203103 3.548197 5.363075 6.586132 5.620127 1.105816 4.766666 7.786841 7.006835 7.976424 6.885182 4.754531 3.843515 3.156541 2.536861 2.477909 3.845372 3.814038 1.799535 0.000000 5.065414 10.312264 9.762616 6.487022 7.429929 8.337257 3.532892 2.202450 10.909746 12.215567 10.840054 4.777216 1.105438 13.326331 12.103833 13.285168 12.573500 9.585368 9.499796 8.237415 3.818133 3.820273 2.534452 2.532186 4.952598 5.689955 0.000000 4.539467 9.258565 8.970726 6.059081 6.717456 7.552977 2.833094 2.197320 10.070758 11.355005 10.004929 4.269205 1.106496 12.437387 11.246412 12.397504 11.739500 8.796795 8.592674 7.381566 2.612040 3.169895 2.550207 3.108808 4.822274 4.969380 1.786632 0.000000 5.019745 9.535417 8.802715 6.441774 7.301393 7.712467 2.835257 2.199964 9.809398 11.174245 9.560018 4.267396 1.106818 12.175921 10.745300 11.992870 11.714339 8.215593 8.700573 7.832107 3.159412 2.618557 3.111122 2.549401 4.500961 4.943892 1.787352 1.786044 0.000000 10.251513 5.063857 4.652647 9.459682 8.845448 6.646139 10.819747 12.244414 3.428480 2.168557 3.930560 9.764780 13.329486 1.096313 3.434736 2.175007 2.724745 5.449616 5.295961 7.515175 10.878028 10.615652 12.549246 12.327821 9.883345 8.729546 14.324088 13.423292 13.213359 0.000000 9.489388 6.101612 4.612417 9.270063 9.084784 6.759420 9.053824 10.467360 3.438650 3.947817 2.170441 8.458696 11.221312 3.436060 1.096339 2.179284 5.460490 2.743413 5.746986 7.920096 9.211342 8.440819 11.116408 10.487813 8.534119 7.458189 12.238846 11.396492 10.778647 4.342135 0.000000 10.871380 6.316726 5.349801 10.366525 9.944354 7.593699 10.885311 12.334790 3.917410 3.456137 3.447077 10.076250 13.228222 2.177128 2.178874 1.095641 4.716725 4.725279 6.314415 8.642681 10.978166 10.436086 12.842511 12.384968 10.172418 9.025502 14.252500 13.352798 12.908757 2.506178 2.511835 0.000000 7.480638 3.129292 2.772841 6.382402 5.813408 3.908373 8.647095 9.891969 2.802872 2.174392 4.169296 7.310610 11.204288 3.351402 4.862004 4.544826 1.106168 5.225359 2.980522 4.654959 8.813346 8.736327 9.976445 9.918244 7.334319 6.444474 12.082985 11.374258 11.321212 3.626300 5.935655 5.469038 0.000000 9.107115 4.005346 4.035459 8.063732 7.362582 5.454383 10.168215 11.488750 3.466437 2.167117 4.641408 8.912418 12.735419 2.637605 4.848032 4.037102 1.103375 5.997987 4.277091 6.118848 10.246318 10.193498 11.604569 11.566131 9.005868 7.974897 13.659916 12.840977 12.804223 2.370977 5.921169 4.715346 1.792221 0.000000 7.769641 2.305400 3.145562 6.813770 5.940175 4.139213 8.884210 10.236451 2.990831 2.167489 4.326167 7.687704 11.440377 3.189397 4.897380 4.445824 1.105095 5.466181 2.890558 4.630100 8.830979 8.999294 10.295538 10.447195 7.956995 6.730599 12.384026 11.441863 11.577588 3.347549 5.977793 5.313037 1.771600 1.799033 0.000000 6.479813 5.101567 2.956152 6.355808 6.553808 4.452458 6.017932 7.312672 2.957527 4.289074 2.193458 5.315980 8.224824 4.885846 3.247695 4.483500 5.403758 1.109107 4.129421 5.707955 6.427524 5.442540 7.963224 7.196032 5.207226 4.452548 9.171034 8.573725 7.860205 5.960788 3.442411 5.369652 5.276411 6.272148 5.843431 0.000000 6.052251 4.214485 2.750966 6.094556 6.014147 3.985706 5.535536 7.005520 2.833997 4.203527 2.181010 5.001945 7.801692 4.863090 3.324318 4.525582 5.299661 1.105924 3.502532 5.059100 5.641740 5.025479 7.607036 7.162753 5.270738 3.983172 8.843275 7.924871 7.495150 5.940345 3.583208 5.441881 5.389014 6.265997 5.417953 1.781287 0.000000 7.634590 5.668718 3.946955 7.683932 7.714399 5.600384 6.861983 8.236016 3.470391 4.657029 2.170082 6.445770 8.912289 4.854254 2.638851 4.046740 6.021214 1.102870 5.002081 6.758566 7.077069 6.156921 8.965312 8.258380 6.535162 5.523499 9.921375 9.125783 8.426301 5.930102 2.372899 4.729896 6.203705 6.810212 6.371691 1.778934 1.788753 0.000000 5.189318 3.203685 1.023868 4.611502 4.563562 2.285354 5.657207 6.963139 2.125862 3.305588 2.726204 4.487564 8.167511 4.490955 4.091380 4.811973 3.812646 2.688525 2.021815 3.592868 5.975422 5.529138 7.297523 6.945042 4.475254 3.551714 9.085740 8.433809 8.127247 5.421700 4.826651 5.890332 3.412738 4.830591 4.088886 2.416027 2.628994 3.781639 0.000000 1.997348 5.943096 5.952588 1.036987 1.987538 3.803842 4.343036 4.645961 7.385072 8.188048 8.167356 3.156662 6.105773 9.584953 9.566054 10.205549 7.814953 7.734213 5.224952 3.230162 4.624833 5.235704 4.061789 4.762528 3.242480 3.570002 6.576311 6.327959 6.801142 10.292141 10.258635 11.301004 7.060868 8.757377 7.550751 7.306806 7.120406 8.685662 5.538549 0.000000 2.756217 4.636160 5.530331 2.117996 1.027823 3.261285 4.920818 5.647182 6.873591 7.519762 7.780730 3.922767 6.884269 8.895757 9.116119 9.613638 7.049882 7.558213 4.382956 2.062082 4.690888 5.792848 5.102887 6.140455 4.544966 3.845491 7.545030 6.747072 7.566125 9.523552 9.881951 10.687694 6.545204 7.996497 6.482451 7.463241 6.777292 8.521451 5.502242 2.341095 0.000000 4.178486 2.426290 3.902348 3.391359 2.081675 2.119174 5.825333 6.966609 5.053496 5.499343 6.109280 4.718621 8.167435 6.830138 7.326306 7.639062 4.996777 6.234954 2.547339 1.106554 5.562189 6.382474 6.720574 7.420764 5.330991 4.081683 9.010543 8.017199 8.614787 7.391349 8.186899 8.680672 4.703953 5.942163 4.304005 6.369483 5.527470 7.233292 4.253579 4.043752 2.293708 0.000000 C14H22N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.17539999999985 AuxInfo=1/0/N:13,17,18,8,7,16,14,15,12,20,10,11,9,19,6,5,3,4,2,1/E:(2,3)(7,8)(11,12)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1/rA:42OO1NNNN2CCC3C3C3CCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;;;s7;s3;s9;s9;s1s7;s8;s10;s11;s14s15;s10;s11;s2s3s6;s5s6;s7;s7;s8;s8;s12;s12;s13;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s3;s4;s5;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5593222 0.1263128 0.1062327 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= 13530 NPrTT= 68382 LenC2= 11039 LenP2D= 33992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.97D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 231 231 231 231 231 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -914.457572443078 -914.363584581900 0.093987861178 -914.704950799726 -0.341366217826 -914.788197010922 -0.083246211196 -914.881348288818 -0.093151277896 -914.891612906303 -0.010264617485 -914.894510053807 -0.002897147504 -914.894787977119 -0.000277923312 -914.894801483362 -0.000013506244 -914.894816369034 -0.000014885672 -914.894816098039 0.000000270995 -914.894816791445 -0.000000693406 -914.894816849739 -0.000000058294 -914.894816872029 -0.000000022289 -914.894816875169 -0.000000003140 -914.894816875338 -0.000000000169 -914.894816875349 -0.000000000011 -914.894816875 17 9.104135073889e+02 -5.103163256858e+03 1.792961502109e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274513. IVT= 200578 IEndB= 200578 NGot= 939524096 MDV= 492602524 LenX= 492602524 LenY= 492542547 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086339. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 4.67D+02 9.23D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.08D+02 1.62D+00. 126 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 2.98D-01 4.31D-02. 126 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 7.61D-05 5.84D-04. 71 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 1.33D-08 1.66D-05. 5 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 1.95D-12 9.66D-08. 3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 8.96D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 583 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.366 -18.661 212.539 -4.415 -5.288 121.201 438.406 -45.485 383.916 -11.933 -27.089 217.383 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3085.500S Wed Jul 5 09:15:53 2017 -18.78853 -18.72941 -14.08189 -14.07315 -14.02682 -13.99201 -10.01465 -9.98634 -9.93811 -9.93492 -9.91270 -9.90961 -9.89735 -9.89623 -9.89478 -9.89446 -9.89389 -9.88847 -9.88050 -9.87299 -0.98213 -0.95234 -0.89568 -0.85440 -0.82889 -0.76782 -0.74249 -0.70627 -0.70524 -0.67934 -0.64248 -0.63127 -0.60662 -0.58863 -0.56113 -0.54314 -0.53399 -0.52513 -0.51148 -0.50088 -0.48093 -0.46280 -0.44775 -0.43726 -0.42045 -0.40896 -0.40568 -0.38793 -0.38287 -0.38064 -0.37456 -0.37050 -0.36227 -0.35314 -0.35225 -0.34808 -0.34694 -0.34413 -0.32500 -0.32054 -0.31920 -0.29909 -0.29725 -0.29538 -0.29152 -0.28555 -0.28039 -0.24640 -0.24292 -0.23763 -0.21867 -0.21489 -0.20649 -0.19707 -0.19330 -0.06946 -0.02810 -0.02444 0.00282 0.03219 0.03822 0.06047 0.06518 0.09084 0.09546 0.09825 0.10447 0.11030 0.11123 0.11581 0.12320 0.12871 0.13674 0.14298 0.14688 0.14772 0.15418 0.15802 0.15865 0.16355 0.16771 0.17362 0.17807 0.18011 0.18146 0.19020 0.19429 0.20379 0.20888 0.21392 0.22667 0.22927 0.23606 0.23813 0.24600 0.25174 0.25355 0.26238 0.27433 0.27909 0.28204 0.28316 0.29056 0.29845 0.30487 0.31115 0.31531 0.32397 0.32834 0.32917 0.34139 0.34355 0.35527 0.36190 0.36965 0.37373 0.38097 0.38573 0.38755 0.39867 0.40168 0.40572 0.40809 0.41523 0.42213 0.42637 0.43273 0.44024 0.44435 0.44998 0.45726 0.47117 0.47520 0.48041 0.48112 0.50739 0.52320 0.53562 0.54467 0.55122 0.56239 0.57697 0.58963 0.60857 0.63564 0.63577 0.64115 0.65969 0.67819 0.68862 0.70135 0.70572 0.72519 0.75593 0.76565 0.78243 0.80094 0.80561 0.81090 0.83246 0.83714 0.84647 0.86778 0.88117 0.89912 0.91868 0.93890 0.94356 0.95539 0.97021 0.97147 0.97556 0.99495 1.00666 1.02199 1.03118 1.04996 1.05958 1.07328 1.08421 1.08742 1.09954 1.10777 1.11269 1.15103 1.15779 1.17046 1.18547 1.19587 1.19953 1.22249 1.23124 1.24201 1.26363 1.30110 1.33605 1.34034 1.40406 1.42264 1.44251 1.45828 1.49217 1.70545 1.71330 22.31104 22.41878 22.44897 22.48775 22.56210 22.58299 22.60152 22.62951 22.63784 22.65490 22.66825 22.69189 22.70149 22.80242 31.40203 31.43559 31.50714 31.52783 41.48549 41.56618 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.293191 -0.276718 -0.463048 -0.177133 -0.307802 -0.170773 -0.375135 -0.340268 0.147075 0.364214 0.340616 -0.258569 -0.685497 -0.414300 -0.422094 -0.233677 -0.826743 -0.834911 0.149699 -0.090139 0.206478 0.192172 0.220994 0.187776 0.196368 0.227948 0.216721 0.210421 0.205322 0.231558 0.231140 0.224001 0.223053 0.214893 0.288346 0.224471 0.244963 0.233510 0.328682 0.296106 0.308270 0.255200 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N N C C C C C C C C C C C C C C -0.293191 -0.276718 -0.134366 0.118973 0.000467 -0.170773 0.023515 0.068503 0.147075 0.364214 0.340616 0.165747 -0.053033 -0.182742 -0.190953 -0.009676 -0.100451 -0.131968 0.149699 0.165061 0.00000 1.25085900e+00 -1.48301582e-02 -4.25406719e-01 2.83366289e+02 -1.86613074e+01 2.12538972e+02 -4.41513031e+00 -5.28767281e+00 1.21201077e+02 -8.0152 -2.9998 -0.0006 0.0004 0.0008 5.0940 9.7594 14.3340 25.8260 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.8736 13.7100 25.7864 43.0127 57.4795 64.2401 70.5239 93.5534 101.2625 118.9375 161.9038 164.8753 183.4678 190.3878 221.2237 230.1177 238.9084 247.3532 265.7228 291.9643 301.1145 306.5753 329.0765 337.5548 356.3574 466.7112 477.7675 514.4618 516.8444 523.1567 535.4065 550.9668 594.9417 624.0077 651.0178 688.6821 710.2721 723.8171 734.2876 743.5835 777.0885 797.0556 812.5518 827.0373 842.5594 889.0531 897.9165 913.8632 931.4995 956.6001 973.6302 987.1312 994.0719 997.1782 1025.0895 1041.0451 1045.8342 1054.1404 1055.9740 1073.3426 1096.9444 1125.6168 1136.1455 1151.0211 1176.8267 1200.5618 1229.1592 1236.2867 1255.6280 1262.3310 1277.8441 1286.0128 1299.3078 1337.4612 1353.7547 1357.3042 1370.2030 1382.0683 1389.4305 1398.5722 1400.0516 1433.1680 1449.5542 1453.4761 1455.7619 1469.7609 1473.8302 1475.1491 1478.5012 1486.3107 1486.6783 1488.7585 1491.9812 1521.4280 1602.3523 1602.6988 1616.1568 1643.1610 2962.1188 2970.0313 2972.4346 2977.9940 2978.1214 2982.5047 3015.2770 3021.4317 3040.1742 3042.6047 3053.4511 3059.9989 3071.4107 3072.2549 3086.0755 3087.9957 3120.5794 3130.7498 3156.1804 3358.8207 3441.7258 3517.9697 3.2772 4.1586 3.4688 4.3264 4.3340 3.1145 2.7133 4.1468 3.5770 4.1521 1.4353 1.6039 4.5308 1.4442 2.1022 1.9704 1.5047 2.6389 3.3714 3.7091 3.1431 4.7106 3.7564 3.8277 3.7239 3.1762 3.3044 4.1868 3.3233 1.9753 4.7850 3.9136 4.5629 1.7755 1.3327 4.7778 3.2347 2.2420 3.0521 3.0345 1.2375 2.6814 2.6110 1.9611 4.7609 3.6474 1.3110 1.9811 2.7307 1.2474 1.3468 1.8028 2.4335 2.0428 2.9464 1.6481 1.7032 1.5906 1.7955 2.3417 1.7040 2.1061 1.8335 2.6222 1.1684 1.2687 3.0036 1.3560 1.9030 1.7440 2.4666 1.1657 1.2487 1.4157 1.2908 1.6250 6.5284 1.1299 1.2151 1.2665 1.2406 1.9783 1.0803 1.7105 1.2045 1.1075 1.6664 1.0561 1.0427 1.0888 1.2565 1.0974 1.4069 1.5063 5.5024 7.1552 7.7784 6.0891 1.0415 1.0455 1.0498 1.0632 1.0366 1.0604 1.0883 1.0946 1.0928 1.1008 1.1068 1.0968 1.1014 1.0991 1.1000 1.0983 1.0856 1.0918 1.0995 1.0754 1.0774 1.0754 0.0000 0.0005 0.0014 0.0047 0.0084 0.0076 0.0080 0.0214 0.0216 0.0346 0.0222 0.0257 0.0899 0.0308 0.0606 0.0615 0.0506 0.0951 0.1403 0.1863 0.1679 0.2609 0.2397 0.2570 0.2786 0.4076 0.4444 0.6529 0.5230 0.3185 0.8082 0.7000 0.9516 0.4073 0.3328 1.3351 0.9615 0.6921 0.9696 0.9885 0.4403 1.0037 1.0157 0.7903 1.9913 1.6986 0.6228 0.9748 1.3960 0.6725 0.7522 1.0350 1.4168 1.1968 1.8241 1.0524 1.0976 1.0414 1.1796 1.5895 1.2080 1.5722 1.3944 2.0469 0.9534 1.0774 2.6737 1.2211 1.7677 1.6373 2.3731 1.1358 1.2421 1.4921 1.3938 1.7638 7.2215 1.2715 1.3821 1.4595 1.4327 2.3941 1.3374 2.1291 1.5040 1.4096 2.1327 1.3540 1.3429 1.4171 1.6363 1.4331 1.8451 2.0544 8.3237 10.8287 11.9703 9.6864 5.3841 5.4339 5.4648 5.5556 5.4168 5.5576 5.8298 5.8874 5.9507 6.0042 6.0802 6.0510 6.1214 6.1121 6.1722 6.1707 6.2287 6.3053 6.4530 7.1481 7.5190 7.8413 0.0929 0.5972 0.0092 2.3295 1.2019 3.8973 0.1171 0.6109 2.5417 8.6597 2.5444 5.3471 4.1202 5.3360 3.0201 0.2643 1.3435 1.6403 4.0666 13.1541 2.5116 8.4022 16.2887 9.1715 6.4189 0.9393 15.1606 0.5651 1.0363 27.0428 11.6724 4.0256 7.8004 168.7720 68.2093 7.1566 48.8495 6.1901 41.7888 52.2580 62.6713 34.6533 33.2923 3.6686 1.2679 9.4554 0.1612 25.8212 2.0135 7.6984 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