Gaussian 09 GINC-KIMIK2066 CBGUSER 000093335 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.2059999999999 0 1 AuxInfo=1/0/N:7,8,6,20,18,19,13,14,15,16,11,12,4,5,3,17,10,9,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3/rA:44NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s5;s1;s1;s9;s9;s10;s10;s11;s12;s2s15s16;s13;s14;s18s19;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;s16;s18;s19;s20;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11319.inp" -scrdir="/scratch/" chk=000093335.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000093335 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 14 14 12 12 12 12 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 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 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 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 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 R43 R44 R45 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 3 9 10 17 43 44 4 6 21 5 22 23 7 8 24 25 26 27 28 29 30 31 32 33 11 12 13 14 15 34 16 35 18 36 19 37 17 38 17 39 20 40 20 41 42 1.4478 1.4283 1.4273 1.4102 1.0113 1.0112 1.5362 1.5268 1.0899 1.5434 1.0943 1.0982 1.5315 1.5291 1.0973 1.094 1.097 1.0893 1.0951 1.0959 1.0942 1.0931 1.0909 1.0988 1.3859 1.386 1.3866 1.3866 1.3949 1.0864 1.395 1.0846 1.3949 1.0851 1.3949 1.0843 1.3949 1.0869 1.3949 1.0871 1.3948 1.0862 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 3 9 17 17 43 1 1 1 4 4 6 3 3 3 5 5 22 4 4 4 7 7 8 3 3 3 25 25 26 5 5 5 28 28 29 5 5 5 31 31 32 1 1 11 1 1 13 9 9 15 9 9 16 10 10 18 10 10 19 11 11 17 12 12 17 2 2 15 13 13 20 14 14 20 18 18 19 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 10 10 43 44 44 4 6 21 6 21 21 5 22 23 22 23 23 7 8 24 8 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 11 12 12 13 14 14 15 34 34 16 35 35 18 36 36 19 37 37 17 38 38 17 39 39 15 16 16 20 40 40 20 41 41 19 42 42 118.4267 115.7377 124.8289 120.0328 120.0361 119.9258 110.0687 108.7907 112.0715 110.7506 109.8787 105.1859 115.0584 111.0956 109.4793 106.8831 108.0702 105.8015 109.667 112.4824 107.4642 109.6463 108.8556 108.6367 114.2213 111.1276 111.5889 107.3565 110.1223 101.62 111.0924 109.8272 112.8606 107.4382 108.4783 106.9164 112.9543 114.5426 107.6669 111.6944 105.2826 103.7363 119.3523 119.3483 121.2994 119.4019 119.3961 121.2021 119.3579 121.1593 119.482 119.3384 122.0573 118.5663 119.3994 122.5724 118.027 119.3985 123.5447 116.9696 119.9953 119.2992 120.7054 120.0064 119.3031 120.6883 119.9962 120.0009 120.0026 119.9975 120.0277 119.9748 119.9965 120.0447 119.9543 120.0059 119.9964 119.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 9 9 9 10 10 10 3 3 10 10 3 3 9 9 43 43 44 44 1 1 1 6 6 6 21 21 21 1 1 1 4 4 4 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 8 8 8 24 24 24 4 4 4 7 7 7 24 24 24 1 1 12 12 1 1 11 11 1 1 14 14 1 1 13 13 9 9 34 34 9 9 35 35 10 10 36 36 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 14 14 41 41 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 3 3 3 3 3 3 9 9 9 9 10 10 10 10 17 17 17 17 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 4 6 21 4 6 21 11 12 11 12 13 14 13 14 15 16 15 16 5 22 23 5 22 23 5 22 23 25 26 27 25 26 27 25 26 27 7 8 24 7 8 24 7 8 24 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 15 34 15 34 16 35 16 35 18 36 18 36 19 37 19 37 17 38 17 38 17 39 17 39 20 40 20 40 20 41 20 41 2 16 2 16 2 15 2 15 19 42 19 42 18 42 18 42 -87.9995 33.5168 149.4004 81.0843 -157.3993 -41.5158 -102.002 78.0545 89.9922 -89.9513 -138.2854 41.7324 30.0089 -149.9732 0.4929 -179.6695 179.6621 -0.5003 -177.7025 60.6969 -55.7931 61.957 -59.6436 -176.1336 -53.8197 -175.4203 68.0897 -78.2017 43.4345 156.0866 42.8975 164.5336 -82.8142 161.5576 -76.8062 35.8459 57.7941 -64.5039 175.9734 -178.3491 59.353 -60.1697 -64.8735 172.8286 53.3059 51.1251 169.8439 -70.9671 175.0967 -66.1845 53.0045 -66.1866 52.5321 171.7211 -35.9908 93.4077 -151.7959 -158.3005 -28.902 85.8944 82.8476 -147.7539 -32.9575 -179.9355 -0.2609 0.0069 179.6815 179.937 2.2144 -0.0054 -177.728 -179.9742 0.4313 0.0076 -179.5868 179.9742 3.4766 -0.0076 -176.5052 -0.0011 179.8943 -179.6812 0.2142 -0.002 -179.4778 177.8004 -1.6754 -0.0014 -179.9532 179.6114 -0.3404 0.0014 -179.2347 176.7264 -2.5097 179.8315 -0.0061 -0.0625 -179.9 -179.8299 0.0077 -0.3615 179.4761 -0.0046 179.8395 179.9473 -0.2086 0.0046 -179.8395 179.2414 -0.6027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 264 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12832 LenP2D= 41001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.31D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00270 0.00367 0.00397 0.00460 0.00598 0.01099 0.01241 0.01457 0.01556 0.01557 0.01967 0.01988 0.02075 0.02121 0.02156 0.02156 0.02157 0.02157 0.02158 0.02162 0.02168 0.02181 0.02190 0.02215 0.02231 0.02241 0.02279 0.02353 0.03138 0.03488 0.04555 0.04794 0.04867 0.05027 0.05252 0.05431 0.05454 0.05544 0.05559 0.05576 0.05689 0.06373 0.09398 0.12971 0.15327 0.15480 0.15895 0.15959 0.15975 0.15984 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16010 0.16031 0.16052 0.16091 0.16302 0.16372 0.17659 0.17947 0.19142 0.20672 0.21919 0.21990 0.22043 0.22934 0.23425 0.23878 0.24280 0.24853 0.24995 0.27268 0.28248 0.29055 0.29451 0.30053 0.30815 0.33607 0.33772 0.33912 0.34049 0.34117 0.34173 0.34259 0.34326 0.34338 0.34462 0.34656 0.34767 0.34920 0.35157 0.35174 0.35208 0.35255 0.35260 0.35276 0.35341 0.35413 0.35708 0.38625 0.40001 0.41026 0.42178 0.42214 0.42375 0.42978 0.43433 0.43801 0.45646 0.45766 0.45825 0.46439 0.46475 0.46511 0.46999 0.47388 0.47777 0.49472 0.62322 RFO step: Lambda=-4.17253964D-08. 1 2 3 0.00219185 0.00000169 0.00000000 0.00000121 0.00000059 0.00000059 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 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.83594 2.73665 2.67151 2.63810 1.91892 1.91893 2.95609 2.91584 2.09042 2.94952 2.09683 2.09520 2.92684 2.92786 2.10111 2.08657 2.08701 2.08158 2.09016 2.09034 2.09175 2.08987 2.08881 2.09077 2.67757 2.68043 2.70571 2.70517 2.66070 2.07051 2.66129 2.07012 2.66025 2.06677 2.66669 2.06469 2.69489 2.07319 2.69470 2.07346 2.67473 2.07261 2.66965 2.07293 2.06915 2.06877 2.11275 2.08025 2.10948 2.10966 2.06388 1.92684 1.92483 1.85391 1.98157 1.90316 1.86807 2.08277 1.88465 1.86295 1.89380 1.86655 1.86191 1.96734 2.00777 1.82361 1.93122 1.86471 1.85655 1.94806 1.93067 1.92370 1.88533 1.88655 1.88772 1.94329 1.93123 1.94730 1.88167 1.88741 1.86997 1.94491 1.95316 1.92512 1.88433 1.88425 1.86899 2.10373 2.11621 2.06319 2.10048 2.13482 2.04778 2.11670 2.07086 2.09561 2.11517 2.07844 2.08947 2.11288 2.08434 2.08596 2.10916 2.10966 2.06437 2.10188 2.09253 2.08877 2.10253 2.09241 2.08821 2.10801 2.10843 2.06673 2.11546 2.07431 2.09342 2.11763 2.07249 2.09304 2.06334 2.11020 2.10963 -1.52404 0.67988 2.69822 1.39486 -2.68441 -0.66607 -1.73045 1.42212 1.62961 -1.50101 -3.06764 0.09016 -0.15018 3.00762 -0.00512 3.13040 -3.12671 0.00881 -2.76282 1.34890 -0.64735 1.34863 -0.82284 -2.81908 -0.73234 -2.90381 1.38313 -1.18717 0.91259 2.99941 0.98565 3.08541 -1.11095 3.08658 -1.09684 0.98998 1.01852 -1.21792 3.03665 -3.09761 0.94913 -1.07949 -1.09514 2.95160 0.92298 0.91871 3.01107 -1.19186 -3.08858 -0.99622 1.08403 -1.07461 1.01775 3.09800 -0.78415 1.32767 -2.87675 -3.03856 -0.92673 1.15203 1.22557 -2.94579 -0.86703 3.13609 -0.01135 -0.01615 3.11959 -3.13293 0.02456 0.01939 -3.10630 -3.11174 0.02490 0.01443 -3.13212 3.10822 -0.03633 -0.01762 3.12101 0.00248 -3.14058 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0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00173 -0.00157 -0.00148 -0.00082 -0.00067 -0.00057 -0.00136 -0.00142 -0.00225 -0.00231 0.00107 0.00115 0.00200 0.00208 0.00017 0.00014 -0.00012 -0.00014 0.00068 0.00068 0.00060 0.00055 0.00056 0.00048 0.00069 0.00070 0.00062 0.00065 0.00062 0.00069 0.00084 0.00080 0.00087 0.00050 0.00047 0.00053 -0.00049 -0.00039 -0.00044 -0.00041 -0.00031 -0.00035 -0.00041 -0.00031 -0.00035 0.00029 0.00025 0.00031 0.00019 0.00014 0.00021 0.00018 0.00014 0.00020 -0.00118 -0.00113 -0.00108 -0.00105 -0.00099 -0.00095 -0.00106 -0.00101 -0.00097 -0.00006 -0.00009 0.00000 -0.00003 0.00014 0.00007 0.00008 0.00001 -0.00001 0.00005 -0.00008 -0.00002 0.00000 0.00011 0.00007 0.00018 -0.00005 -0.00002 -0.00002 0.00001 -0.00011 -0.00005 -0.00003 0.00002 0.00001 0.00008 -0.00005 0.00002 -0.00001 0.00000 -0.00011 -0.00010 -0.00001 0.00002 -0.00003 -0.00001 0.00008 0.00006 0.00003 0.00000 0.00005 -0.00005 -0.00001 -0.00012 -0.00006 0.00004 -0.00007 0.00003 2.83603 2.73665 2.67147 2.63811 1.91892 1.91893 2.95603 2.91588 2.09042 2.94971 2.09683 2.09521 2.92682 2.92785 2.10112 2.08656 2.08699 2.08157 2.09016 2.09033 2.09174 2.08989 2.08881 2.09078 2.67762 2.68038 2.70571 2.70516 2.66067 2.07051 2.66133 2.07011 2.66026 2.06678 2.66669 2.06469 2.69493 2.07319 2.69468 2.07346 2.67473 2.07261 2.66966 2.07293 2.06916 2.06892 2.11278 2.08025 2.10946 2.10966 2.06390 1.92695 1.92482 1.85403 1.98164 1.90284 1.86810 2.08257 1.88483 1.86297 1.89379 1.86659 1.86189 1.96726 2.00774 1.82372 1.93121 1.86474 1.85653 1.94800 1.93069 1.92368 1.88532 1.88657 1.88777 1.94321 1.93120 1.94734 1.88170 1.88743 1.87002 1.94491 1.95324 1.92507 1.88433 1.88421 1.86901 2.10364 2.11629 2.06320 2.10050 2.13476 2.04781 2.11671 2.07081 2.09566 2.11516 2.07843 2.08949 2.11285 2.08435 2.08597 2.10915 2.10962 2.06441 2.10186 2.09256 2.08876 2.10254 2.09241 2.08821 2.10797 2.10846 2.06674 2.11545 2.07431 2.09342 2.11762 2.07250 2.09305 2.06336 2.11019 2.10962 -1.52577 0.67830 2.69675 1.39403 -2.68508 -0.66664 -1.73181 1.42070 1.62736 -1.50332 -3.06657 0.09131 -0.14818 3.00970 -0.00495 3.13055 -3.12683 0.00867 -2.76214 1.34958 -0.64674 1.34918 -0.82228 -2.81860 -0.73165 -2.90311 1.38375 -1.18652 0.91321 3.00010 0.98649 3.08622 -1.11008 3.08708 -1.09638 0.99051 1.01803 -1.21831 3.03621 -3.09802 0.94882 -1.07984 -1.09555 2.95129 0.92263 0.91900 3.01131 -1.19155 -3.08839 -0.99608 1.08424 -1.07443 1.01789 3.09820 -0.78533 1.32655 -2.87783 -3.03960 -0.92772 1.15109 1.22450 -2.94680 -0.86800 3.13603 -0.01144 -0.01615 3.11956 -3.13279 0.02463 0.01947 -3.10629 -3.11175 0.02495 0.01435 -3.13213 3.10823 -0.03622 -0.01755 3.12119 0.00243 -3.14060 -3.13321 0.00695 -0.00907 3.14074 3.11659 -0.01679 -0.00344 3.13753 -3.14013 0.00083 0.00999 -3.13768 -3.12882 0.00669 -3.13928 0.00827 0.00375 -3.13189 -3.14063 -0.00499 -0.00723 3.12841 -0.00471 -3.14152 3.13752 0.00071 0.00144 3.13826 -3.13399 0.00282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000008 0.008024 0.002192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.286226e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 3 9 10 17 43 44 4 6 21 5 22 23 7 8 24 25 26 27 28 29 30 31 32 33 11 12 13 14 15 34 16 35 18 36 19 37 17 38 17 39 20 40 20 41 42 1.5007 1.4482 1.4137 1.396 1.0154 1.0155 1.5643 1.543 1.1062 1.5608 1.1096 1.1087 1.5488 1.5494 1.1119 1.1042 1.1044 1.1015 1.1061 1.1062 1.1069 1.1059 1.1054 1.1064 1.4169 1.4184 1.4318 1.4315 1.408 1.0957 1.4083 1.0955 1.4077 1.0937 1.4112 1.0926 1.4261 1.0971 1.426 1.0972 1.4154 1.0968 1.4127 1.0969 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 3 9 17 17 43 1 1 1 4 4 6 3 3 3 5 5 22 4 4 4 7 7 8 3 3 3 25 25 26 5 5 5 28 28 29 5 5 5 31 31 32 1 1 11 1 1 13 9 9 15 9 9 16 10 10 18 10 10 19 11 11 17 12 12 17 2 2 15 13 13 20 14 14 20 18 18 19 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 10 10 43 44 44 4 6 21 6 21 21 5 22 23 22 23 23 7 8 24 8 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 11 12 12 13 14 14 15 34 34 16 35 35 18 36 36 19 37 37 17 38 38 17 39 39 15 16 16 20 40 40 20 41 41 19 42 42 118.5316 121.0514 119.1898 120.8642 120.8744 118.2518 110.3997 110.2845 106.2211 113.5357 109.0431 107.0327 119.334 107.9825 106.7392 108.5065 106.9456 106.6794 112.7203 115.0365 104.4852 110.6507 106.84 106.3725 111.6156 110.6191 110.2199 108.0215 108.0916 108.1584 111.3425 110.6516 111.5722 107.8118 108.1409 107.1411 111.4353 111.9076 110.3013 107.9642 107.9597 107.085 120.535 121.2499 118.2122 120.3484 122.3164 117.329 121.278 118.6513 120.0699 121.1904 119.0858 119.7175 121.0589 119.424 119.5165 120.846 120.8744 118.2794 120.4289 119.8931 119.6779 120.4664 119.8864 119.6456 120.78 120.8044 118.4147 121.2067 118.8492 119.9441 121.3314 118.7451 119.9226 118.2209 120.9057 120.8728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 9 9 9 10 10 10 3 3 10 10 3 3 9 9 43 43 44 44 1 1 1 6 6 6 21 21 21 1 1 1 4 4 4 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 8 8 8 24 24 24 4 4 4 7 7 7 24 24 24 1 1 12 12 1 1 11 11 1 1 14 14 1 1 13 13 9 9 34 34 9 9 35 35 10 10 36 36 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 14 14 41 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 3 3 3 3 3 3 9 9 9 9 10 10 10 10 17 17 17 17 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 4 6 21 4 6 21 11 12 11 12 13 14 13 14 15 16 15 16 5 22 23 5 22 23 5 22 23 25 26 27 25 26 27 25 26 27 7 8 24 7 8 24 7 8 24 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 15 34 15 34 16 35 16 35 18 36 18 36 19 37 19 37 17 38 17 38 17 39 17 39 20 40 20 40 20 41 20 41 2 16 2 16 2 15 2 15 19 42 19 42 18 42 18 -87.321 38.9541 154.5968 79.9194 -153.8055 -38.1628 -99.1478 81.4812 93.3696 -86.0014 -175.7629 5.1659 -8.6049 172.3239 -0.2933 179.359 -179.1474 0.5048 -158.2977 77.2864 -37.0902 77.2709 -47.1451 -161.5216 -41.9602 -166.3762 79.2473 -68.02 52.2876 171.8536 56.4737 176.7812 -63.6527 176.8479 -62.8446 56.7215 58.3572 -69.7816 173.9871 -177.4801 54.3811 -61.8502 -62.7469 169.1143 52.883 52.638 172.5215 -68.2887 -176.9626 -57.0792 62.1106 -61.5706 58.3128 177.5026 -44.9286 76.0701 -164.8255 -174.0964 -53.0977 66.0066 70.2198 -168.7815 -49.6771 179.6846 -0.6503 -0.9256 178.7395 -179.5038 1.4074 1.1109 -177.9779 -178.2898 1.4265 0.8267 -179.457 178.0881 -2.0816 -1.0097 178.8206 0.1419 -179.9419 -179.5185 0.3978 -0.5135 179.954 178.5696 -0.9629 -0.1977 179.7623 -179.9137 0.0463 0.573 -179.7762 -179.2616 0.3892 -179.8669 0.4728 0.2167 -179.4437 -179.9497 -0.2894 -0.416 179.2443 -0.2728 -179.9933 179.7677 0.0471 0.0859 179.8066 -179.5608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 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5.585278 2.760214 3.698273 2.501120 2.542658 4.856676 5.079557 4.084049 0.000000 5.422173 10.103640 4.088576 3.463338 2.164565 4.550704 1.095941 2.789543 6.474378 5.800074 7.445833 6.789098 6.833071 5.516058 8.573738 8.010053 8.824331 7.528278 6.356955 7.316766 3.696254 4.267757 3.702679 2.436557 5.003269 5.462679 4.027554 1.766259 0.000000 4.171402 9.082621 2.825724 2.881684 2.201119 3.250782 1.094186 2.729022 5.290410 4.614404 6.079798 5.905380 5.838833 4.242120 7.290113 7.145310 7.758295 6.613117 5.257072 6.364406 2.179377 3.853653 3.296898 3.083641 3.992553 3.984846 2.713229 1.776530 1.759598 0.000000 4.347833 6.974355 3.242655 2.684089 2.199257 2.701159 3.448757 1.093059 4.526184 5.504900 5.369719 4.408515 6.375729 6.051563 6.018652 5.179298 5.934620 7.591404 7.321257 8.006509 3.843804 2.460253 3.700401 2.674238 2.195471 3.703136 2.620302 4.307788 3.848077 3.639846 0.000000 4.641032 8.149910 3.251820 3.131203 2.216776 2.674068 2.606727 1.090901 5.193785 5.652828 5.876556 5.511847 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0.83142 0.80885 0.75854 0.94353 1.21567 0.99658 0.20340 0.55640 0.23693 1.17430 0.81402 0.73449 0.54359 0.91037 0.80449 0.90142 0.09318 0.04694 0.06063 1.17429 0.81408 0.72527 0.61938 0.91016 0.88288 0.87754 0.21362 0.10464 0.13446 1.17431 0.81415 0.72516 0.54375 0.85939 0.86320 0.89990 -0.00154 0.04858 0.08737 1.17419 0.81413 0.72404 0.70841 0.90543 0.92027 0.91012 0.18567 0.17315 0.25073 1.17423 0.81429 0.72650 0.69165 0.89203 0.92332 0.90536 0.17366 0.23582 0.21166 1.17423 0.81424 0.72786 0.68729 0.91049 0.89565 0.91552 0.19140 0.20277 0.21431 1.17426 0.81393 0.75599 0.33835 0.82809 0.85641 0.93454 -0.11957 0.17517 -0.18801 1.17437 0.81392 0.76925 0.28268 0.87261 0.85210 0.86900 -0.04753 -0.01430 -0.01621 1.17437 0.81394 0.75553 0.52682 0.92857 0.77094 0.93201 0.07521 0.22147 0.20889 1.17435 0.81393 0.75505 0.51712 0.93525 0.77387 0.93011 0.03212 0.24215 0.17423 1.17428 0.81402 0.75074 0.51050 0.91393 0.89462 0.85076 0.19581 0.08833 0.20518 1.17427 0.81405 0.74844 0.50500 0.90168 0.89942 0.86167 0.10940 0.16965 0.21438 1.17427 0.81411 0.74437 0.53232 0.93080 0.82168 0.90738 0.16191 0.25825 0.08648 1.17426 0.81409 0.74272 0.54134 0.92726 0.82105 0.91290 0.14743 0.25765 0.12206 1.17441 0.81406 0.77077 0.29394 0.82990 0.79850 0.94832 -0.08045 0.14231 -0.23404 1.17439 0.81409 0.75577 0.51132 0.88653 0.88548 0.84974 0.03250 0.13939 0.18531 1.17439 0.81409 0.75529 0.51191 0.89638 0.87753 0.84845 0.17563 0.03847 0.15007 1.17434 0.81417 0.75109 0.51055 0.89224 0.89196 0.85362 0.10814 0.15956 0.11273 0.52857 0.24740 0.52297 0.25980 0.51905 0.25741 0.52304 0.26929 0.51595 0.25632 0.51645 0.23479 0.52196 0.25868 0.51568 0.25740 0.51581 0.26846 0.51805 0.26862 0.51765 0.26187 0.51928 0.26817 0.51738 0.26295 0.51836 0.22341 0.52052 0.22387 0.51991 0.22411 0.52189 0.24782 0.51970 0.25492 0.52002 0.25548 0.52181 0.25408 0.52197 0.25296 0.52122 0.25289 0.49806 0.20045 0.49819 0.20030 -3.0405 1.2799 -0.2544 3.3087 -98.1153 -124.9125 -114.2467 2.5946 3.9256 -0.0874 14.3095 -12.4877 -1.8218 2.5946 3.9256 -0.0874 -171.1435 -48.0909 -1.5281 14.3108 -31.3211 4.1170 -25.6945 -13.9186 -13.7773 8.7359 -3572.1703 -3417.7938 -667.0587 -41.5662 72.0058 -97.5735 44.0352 11.1346 -17.4718 -1346.6874 -783.4674 -672.6041 -69.1139 -24.0799 -5.2601 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 0 244.2059999999999 AuxInfo=1/0/N:7,8,6,20,18,19,13,14,15,16,11,12,4,5,3,17,10,9,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3/rA:44NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s5;s1;s1;s9;s9;s10;s10;s11;s12;s2s15s16;s13;s14;s18s19;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;s16;s18;s19;s20;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.710104 0.000000 1.500714 6.557701 0.000000 2.517089 7.031969 1.564297 0.000000 3.939630 8.452880 2.697304 1.560820 0.000000 2.497708 6.207160 1.542999 2.599146 3.417308 0.000000 4.397746 9.557032 3.227125 2.588895 1.548819 4.144315 0.000000 4.798850 8.717964 3.377059 2.623638 1.549359 3.397330 2.547928 0.000000 1.448175 4.261964 2.534851 3.330016 4.850575 2.878882 5.605770 5.505118 0.000000 1.413703 6.521545 2.537584 3.270552 4.547669 3.788348 4.642365 5.679808 2.468341 0.000000 2.487944 3.737306 3.473007 4.554286 5.993611 3.326675 6.684739 6.443284 1.416909 3.369732 0.000000 2.498074 3.738024 3.339142 3.522982 5.041045 3.708589 6.043356 5.716349 1.418423 3.322924 2.433053 0.000000 2.468609 6.206286 3.850097 4.514767 5.873613 4.933524 6.015922 7.023462 2.849732 1.431801 3.475829 3.501343 0.000000 2.492296 7.935442 2.956173 3.458316 4.329599 4.375735 3.963811 5.601077 3.797139 1.431513 4.704328 4.588244 2.445662 0.000000 3.784367 2.453597 4.711906 5.612289 7.060240 4.370380 7.909571 7.395793 2.462028 4.631086 1.407980 2.818915 4.491757 6.018942 0.000000 3.790970 2.453807 4.612286 4.805937 6.264416 4.667529 7.370584 6.765017 2.462562 4.597904 2.818024 1.408292 4.513714 5.928919 2.449980 0.000000 4.314096 1.396020 5.198911 5.735042 7.194862 4.963551 8.229372 7.553530 2.865948 5.156288 2.459664 2.460307 4.954436 6.561948 1.426073 1.425973 0.000000 3.759547 7.370574 5.009414 5.563372 6.777769 6.202060 6.684405 8.050662 4.256541 2.472159 4.809918 4.809856 1.407743 2.816114 5.757597 5.760024 6.200291 0.000000 3.776426 8.867103 4.367272 4.756183 5.508003 5.773482 4.937598 6.858119 4.937996 2.472267 5.754821 5.647012 2.813129 1.411153 7.006770 6.919380 7.539427 2.426976 0.000000 4.293115 8.642278 5.241649 5.687013 6.644811 6.578251 6.247173 8.001593 5.146545 2.879841 5.822066 5.762395 2.459649 2.461782 6.919259 6.870949 7.407959 1.415405 1.412716 0.000000 2.098405 7.512928 1.106201 2.190870 2.839764 2.145802 2.803634 3.564169 3.383131 2.649197 4.163835 4.334480 4.053573 2.578334 5.500075 5.630450 6.140920 5.012020 3.926803 4.984610 0.000000 2.888538 6.357918 2.179442 1.109597 2.183301 2.729420 3.529582 2.820551 3.208780 3.853034 4.423684 3.033007 4.910861 4.332364 5.254814 4.141865 5.153986 6.068997 5.618227 6.392316 3.081429 0.000000 2.552557 7.218687 2.162261 1.108732 2.161994 3.496645 2.817690 3.531205 3.446948 2.846371 4.795377 3.512744 3.971764 2.909043 5.863256 4.862351 5.910467 4.858557 4.046634 4.912867 2.616200 1.779521 0.000000 4.608230 8.786198 3.567361 2.130854 1.111858 4.351283 2.152402 2.146606 5.406894 5.104298 6.658307 5.331226 6.319069 4.873051 7.634772 6.499908 7.582737 7.149204 5.923872 6.999348 3.816788 2.449141 2.362284 0.000000 2.838053 5.398611 2.203465 2.848137 3.794729 1.104165 4.825390 3.665642 2.694274 4.240778 3.120591 3.190268 5.215653 5.044688 3.875534 3.929416 4.241527 6.569198 6.437606 7.114298 3.083932 2.525207 3.739746 4.546338 0.000000 2.698714 6.134035 2.191058 3.552675 4.406333 1.104397 4.913352 4.390448 2.975076 3.888803 2.967509 4.078343 4.896660 4.550056 4.041834 4.919321 4.920740 6.143546 5.874138 6.580611 2.505681 3.749701 4.317987 5.383257 1.787008 0.000000 3.450154 7.142793 2.183823 2.881597 3.168190 1.101525 3.831501 2.733808 3.961432 4.632206 4.406140 4.689390 5.881440 4.967124 5.397033 5.629865 5.955412 7.083890 6.353091 7.307939 2.457571 3.079445 3.911315 4.167189 1.785477 1.786420 0.000000 4.309410 9.646726 3.456699 2.803191 2.206618 4.672032 1.106067 3.519262 5.592214 4.226770 6.747708 5.997485 5.502984 3.342448 8.001970 7.375375 8.296078 5.989847 4.114658 5.422950 3.001550 3.811732 2.585220 2.513684 5.342906 5.376405 4.581766 0.000000 5.496990 10.541898 4.280041 3.543988 2.197929 5.043785 1.106159 2.778337 6.675564 5.732296 7.749596 7.051688 7.091864 4.974448 8.952023 8.349666 9.237985 7.699009 5.826328 7.167134 3.846563 4.358797 3.779881 2.481734 5.691621 5.828051 4.560618 1.787591 0.000000 4.227671 9.539027 3.004802 2.929592 2.210147 3.757602 1.106905 2.833094 5.500824 4.507551 6.402250 6.178668 5.922638 3.815881 7.688698 7.501173 8.192123 6.612148 4.834660 6.173831 2.288002 3.922795 3.315117 3.093496 4.625813 4.340582 3.377325 1.791930 1.780607 0.000000 4.882678 8.059977 3.581530 2.798477 2.208149 3.333820 3.518083 1.105912 5.302056 5.933266 6.197474 5.327731 7.182070 6.101452 6.976596 6.208437 6.993919 8.318002 7.415696 8.443068 4.059269 2.547224 3.770301 2.567762 3.259600 4.378020 2.779833 4.382125 3.824623 3.820762 0.000000 4.762192 8.811592 3.267615 3.038063 2.213659 3.001013 2.767190 1.105352 5.520723 5.687863 6.272112 5.975915 7.069331 5.598087 7.279239 7.021477 7.630063 8.113330 6.882181 8.054854 3.262274 3.374020 4.022277 3.084219 3.483973 3.827922 2.094673 3.812375 3.048771 2.601574 1.788544 0.000000 5.839065 9.740482 4.423156 3.554814 2.194108 4.482387 2.846372 1.106388 6.584119 6.625070 7.547635 6.732725 7.978973 6.400382 8.490280 7.767269 8.603699 8.931981 7.569695 8.773636 4.495961 3.753776 4.318207 2.414443 4.745454 5.443513 3.738106 3.837704 2.628248 3.265106 1.789331 1.778898 0.000000 2.693262 4.624690 3.569862 4.907055 6.236098 3.347784 6.720616 6.645487 2.167222 3.428507 1.095665 3.422941 3.611581 4.609529 2.174585 3.913616 3.452711 4.834957 5.614178 5.730828 4.000368 4.977974 5.192947 7.027656 3.441698 2.671152 4.354366 6.803160 7.780019 6.267987 6.532624 6.306912 7.743253 0.000000 2.716895 4.621407 3.347187 3.059480 4.509197 4.010512 5.549105 5.349138 2.173165 3.348729 3.425341 1.095462 3.651722 4.400444 3.914150 2.170912 3.450491 4.829989 5.417104 5.619983 4.321209 2.535911 2.844379 4.607603 3.566340 4.597864 4.865407 5.422136 6.506164 5.867688 5.001308 5.787992 6.281743 4.325653 0.000000 2.696800 5.222552 4.191451 4.890644 6.368314 5.027702 6.723743 7.396532 2.480150 2.187420 2.873292 2.996491 1.093688 3.441667 3.644844 3.745770 4.042410 2.166788 3.906728 3.443512 4.606457 5.063293 4.462576 6.800501 5.109548 4.930566 6.067398 6.313863 7.816467 6.637531 7.399485 7.448882 8.405169 3.195985 3.385337 0.000000 2.760198 8.437608 2.622923 3.004663 3.547724 4.032885 2.960333 4.783900 4.190627 2.201861 5.138804 4.983214 3.449995 1.092588 6.494913 6.371964 7.044336 3.908065 2.155466 3.434751 1.977529 4.033056 2.636027 4.181135 4.822159 4.328628 4.403276 2.409502 3.949945 2.751623 5.421396 4.741156 5.509860 5.008001 4.727089 4.366517 0.000000 4.660525 2.694942 5.546779 6.572883 7.977126 5.046266 8.771695 8.219945 3.451503 5.451965 2.173861 3.915959 5.241818 6.807410 1.097083 3.447202 2.187816 6.421896 7.744124 7.599916 6.241426 6.251309 6.871602 8.613938 4.605331 4.527113 6.016132 8.898576 9.809344 8.455974 7.803173 8.000109 9.316699 2.503747 5.011133 4.381283 7.290308 0.000000 4.670490 2.694827 5.396999 5.317155 6.692657 5.501186 7.893791 7.190865 3.452517 5.401455 3.915205 2.174189 5.274093 6.665206 3.447122 1.097227 2.187494 6.424226 7.602401 7.520296 6.446010 4.526505 5.303629 6.758962 4.688044 5.873915 6.386596 7.877642 8.815243 8.152200 6.550088 7.581427 8.119488 5.010752 2.498118 4.528704 7.094964 4.358886 0.000000 4.629006 7.416243 5.972360 6.522862 7.793751 7.082100 7.760658 9.056433 4.870847 3.455842 5.260842 5.299642 2.162089 3.912799 6.005030 6.042221 6.381933 1.096780 3.426421 2.180839 6.045845 6.930532 5.807317 8.122770 7.360900 6.967807 8.017746 7.056053 8.774761 7.703684 9.261887 9.134824 9.954166 5.326905 5.387573 2.475794 5.004819 6.584207 6.642464 0.000000 4.653239 9.923110 4.989164 5.256365 5.728336 6.400926 4.888053 7.084605 5.910247 3.455827 6.748339 6.613245 3.909978 2.164145 8.036779 7.924250 8.581415 3.426861 1.096949 2.178328 4.381376 6.211861 4.557607 6.106872 7.149441 6.539374 6.834710 3.984245 5.627107 4.789437 7.769307 7.099586 7.670991 6.553910 6.306393 5.003615 2.456338 8.767630 8.582964 4.342341 0.000000 5.388011 9.553683 6.310661 6.702820 7.578502 7.656332 7.072832 8.969807 6.212436 3.974789 6.842318 6.781552 3.453054 3.454986 7.891537 7.840946 8.366001 2.189592 2.186815 1.094948 5.997848 7.423671 5.881332 7.878505 8.207977 7.639779 8.360745 6.176689 7.922042 7.016644 9.453042 9.033250 9.690786 6.723641 6.609767 4.347471 4.334821 8.530362 8.445510 2.525286 2.521786 0.000000 6.290185 1.015449 7.146353 7.771438 9.184897 6.674504 10.240366 9.384302 4.861478 7.094235 4.069335 4.561469 6.736703 8.515996 2.670247 3.376778 2.105817 7.870581 9.429045 9.166332 8.043118 7.148431 8.006453 9.594112 5.912087 6.451501 7.596995 10.358664 11.236493 10.134385 8.739207 9.381994 10.424184 4.786517 5.514983 5.728195 9.030833 2.478977 3.707225 7.864988 10.492436 10.059178 0.000000 6.293412 1.015453 7.100958 7.377967 8.765919 6.817656 9.951266 9.041177 4.862033 7.078707 4.560904 4.070278 6.746331 8.470875 3.376708 2.670839 2.105923 7.870694 9.382562 9.139507 8.107935 6.608842 7.515011 8.980941 5.939111 6.872787 7.718044 10.023086 10.902798 10.035038 8.318744 9.243031 10.016904 5.517864 4.782358 5.773302 8.968593 3.707349 2.479222 7.883664 10.431003 10.029858 1.743117 0.000000 0.3757296 0.2527429 0.1675215 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= 242 242 242 242 242 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12738 LenP2D= 40408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.09D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 242 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -808.228121253633 -808.378322342591 -0.150201088959 -808.655531542567 -0.277209199975 -808.655425659630 0.000105882937 -808.663834946034 -0.008409286404 -808.664987687622 -0.001152741588 -808.665029153845 -0.000041466223 -808.665042057894 -0.000012904049 -808.665451205172 -0.000409147278 -808.665456114156 -0.000004908984 -808.665455105170 0.000001008986 -808.665456439503 -0.000001334333 -808.665456460260 -0.000000020757 -808.665456461295 -0.000000001035 -808.665456461522 -0.000000000227 -808.665456461497 0.000000000025 -808.665456461 16 8.056673307356e+02 -4.983678167855e+03 1.817061170122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19623867e+00 5.03545653e-01 -1.00083872e-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 43 44 7 7 6 6 6 6 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 1 1 0.019764590 -0.019606125 0.009915859 0.011561448 0.000474435 0.001583477 -0.016584788 0.027359458 -0.001490155 0.010914925 0.008696419 -0.006636334 -0.001981982 -0.012654948 0.014566007 -0.005213762 0.002083263 0.023267452 0.008976375 0.005690130 -0.006782210 0.006740659 0.025469765 -0.016327390 0.036360784 -0.007552568 -0.004873299 -0.039755252 0.032134628 0.004442443 -0.013487765 -0.005590936 0.011292645 -0.015629056 0.000808627 -0.015832924 -0.005093569 -0.021198598 -0.016660561 0.024742257 -0.006250885 0.013369080 0.003067880 -0.004891458 0.017460406 0.005424826 0.005639623 -0.015789016 -0.038729435 -0.000466449 -0.005092218 -0.003383269 -0.006078003 -0.004397197 0.006256097 0.000743502 0.003376475 0.012016284 -0.014722004 -0.003628260 0.007297052 -0.006928839 0.001075512 -0.009913903 -0.001328226 -0.000694553 0.004436591 -0.006495784 -0.001434997 0.001756557 0.001124000 -0.006571015 -0.002219287 0.001885969 -0.002522817 -0.004473692 -0.008378125 0.001115604 0.003726145 0.008491703 -0.002956286 0.004489396 -0.005851257 -0.001414598 0.005427661 0.005816549 0.000798819 -0.002608199 -0.001340255 0.006100709 -0.006307513 -0.001807343 0.002552165 -0.002930278 -0.003912803 0.006319061 0.001775123 0.008062574 -0.003472490 0.005188428 -0.001086191 0.002993303 0.006124893 0.001070028 -0.002218613 -0.006455719 0.004708366 -0.000210893 -0.002507680 0.006926714 0.002839355 -0.005352877 -0.001500881 0.004163191 -0.004474141 0.001052176 -0.005318940 -0.001668224 -0.004606080 -0.004834600 0.005499563 -0.000381021 0.003981598 0.004311397 -0.005277723 -0.001135836 -0.003683575 -0.000654382 0.001079510 -0.003404968 0.000322953 -0.001997469 0.039755252 0.010595167 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -808.701953019636 -808.702022323716 -0.000069304080 -808.702022110722 0.000000212994 -808.701976273906 0.000045836816 -808.701980190430 -0.000003916523 -808.701978256984 0.000001933446 -808.701980542645 -0.000002285661 -808.701980610746 -0.000000068101 -808.701980611397 -0.000000000651 -808.701980611487 -0.000000000090 -808.701980611486 0.000000000001 -808.701980611 11 8.043008693104e+02 -4.921412809522e+03 1.786610786115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 V V V V V V -14.010400 -14.001039 -9.952861 -9.928717 -9.928034 -9.923981 -9.901186 -9.900522 -9.900267 -9.900050 -9.900008 -9.885217 -9.883861 -9.882634 -9.879499 -9.878353 -9.877593 -9.876128 -9.876110 -9.875416 -0.853272 -0.841729 -0.757809 -0.744143 -0.723456 -0.682480 -0.673360 -0.664721 -0.649953 -0.622902 -0.612250 -0.606867 -0.559670 -0.556794 -0.540735 -0.518329 -0.504220 -0.485190 -0.474997 -0.473248 -0.464565 -0.434835 -0.415522 -0.399736 -0.394570 -0.389135 -0.388904 -0.379023 -0.371423 -0.369691 -0.367928 -0.360946 -0.352363 -0.343882 -0.337620 -0.335921 -0.334117 -0.318237 -0.314096 -0.304673 -0.300375 -0.295465 -0.293778 -0.281367 -0.276125 -0.270741 -0.267563 -0.263722 -0.234516 -0.223283 -0.202752 -0.173363 -0.147908 -0.036131 -0.019651 -0.013291 0.000342 0.054825 0.073593 0.086110 0.092631 0.095202 0.099302 0.102779 0.113831 0.121302 0.121995 0.130343 0.131279 0.134499 0.140924 0.144532 0.152163 0.154617 0.155176 0.157561 0.161165 0.164159 0.167723 0.174253 0.174405 0.179669 0.187787 0.198426 0.204754 0.210116 0.216633 0.219323 0.228013 0.235091 0.238741 0.241709 0.243039 0.259677 0.263482 0.265175 0.273304 0.282641 0.286031 0.292548 0.296116 0.298158 0.308547 0.315248 0.319749 0.321752 0.327819 0.332812 0.343057 0.344985 0.350516 0.351953 0.357464 0.364694 0.374115 0.377210 0.383183 0.388534 0.399496 0.405233 0.407064 0.411135 0.415024 0.422899 0.429481 0.432134 0.432505 0.441151 0.443012 0.447184 0.453530 0.457169 0.464319 0.476251 0.480970 0.486317 0.496893 0.499436 0.508726 0.517395 0.521094 0.528942 0.552304 0.560857 0.569226 0.594292 0.602869 0.618145 0.625767 0.632350 0.644319 0.652961 0.654772 0.671235 0.680310 0.687972 0.704776 0.715859 0.732781 0.746735 0.765303 0.803744 0.825410 0.864888 0.878111 0.902224 0.917973 0.927208 0.934362 0.946727 0.954666 0.958744 0.972066 0.991596 0.996946 1.015189 1.031760 1.038180 1.046952 1.053156 1.056700 1.072267 1.091832 1.114273 1.125207 1.129773 1.135639 1.145047 1.162786 1.172255 1.187204 1.197316 1.205334 1.228265 1.229865 1.246111 1.278090 1.286052 1.312848 1.350136 1.387012 1.398204 1.426326 1.448187 1.496361 1.511092 1.539039 1.620765 22.300163 22.365949 22.502289 22.543477 22.582969 22.587480 22.590618 22.598340 22.635825 22.640239 22.661111 22.666716 22.688000 22.706130 22.710854 22.719347 22.788987 22.805680 31.491108 31.620935 22.047099 22.046387 15.957957 15.959878 15.957187 15.955789 15.954348 15.954397 15.955066 15.955138 15.960260 15.956008 15.956006 15.957303 15.954509 15.957086 15.957142 15.954415 15.955509 15.956229 1.771712 1.857293 1.559322 1.492313 1.388402 1.471539 1.594180 1.670830 1.621274 1.687302 1.345784 1.358661 1.480626 1.392514 1.547711 1.487010 1.445526 1.261296 1.339704 1.345776 1.207554 1.269462 1.219201 1.122957 1.246823 1.193968 1.214509 1.072066 1.189156 1.310416 1.283691 1.050780 1.153951 1.196511 1.099438 1.245949 1.231221 1.124551 1.146165 1.112617 1.297935 1.367255 1.215371 1.312707 1.259335 1.300005 1.244976 1.363576 1.291465 1.133871 1.129929 1.517085 1.599455 1.340192 1.607025 1.383439 1.547172 1.280606 1.206311 1.136628 1.088166 1.146839 1.600351 1.193849 1.064880 1.321169 1.394953 1.341197 1.188017 1.074006 1.297508 1.263011 1.303444 1.173618 1.248828 1.225980 1.249275 1.122290 1.366314 1.112004 1.293890 1.299796 1.498139 1.314072 1.224461 1.268215 1.544935 1.094500 1.302120 1.219196 1.236223 1.256738 1.448059 1.303578 1.435483 1.332587 1.314058 1.413550 1.334413 1.551161 1.322173 1.385027 1.358579 1.423428 1.394097 1.417679 1.358168 1.478692 1.512423 1.794543 1.321083 1.945057 1.792104 1.834158 1.475986 1.659237 1.843840 1.973709 2.274718 1.668195 1.901204 1.816254 2.007566 2.268817 1.954181 2.151947 2.109680 1.864038 1.751054 2.220791 2.172805 1.990208 2.104371 2.349429 1.863322 2.102753 2.109247 2.146910 1.898007 2.225430 1.849978 1.900409 1.695300 1.775310 1.745951 1.935132 1.739741 2.422504 2.208209 2.943197 3.054160 2.755118 2.195665 2.029054 2.075445 1.903993 2.045060 2.350725 2.559204 2.298566 2.462608 2.766665 2.543258 2.752548 2.652371 3.075642 2.805037 2.956165 2.828611 2.900446 2.959818 2.948018 3.036706 2.985963 2.951421 2.953925 2.998023 2.965730 2.943572 2.883252 3.037993 2.805972 2.790803 2.843234 2.781658 2.648903 2.723862 2.687245 2.630400 2.687052 2.733156 2.520244 2.632859 2.669329 2.658938 2.680309 2.714383 2.666298 2.759528 2.809635 2.932108 3.003477 2.996899 2.967745 3.117955 3.076829 2.956245 4.307709 57.409425 57.408876 57.418740 57.408107 57.406203 57.408194 57.408467 57.405654 57.394662 57.394218 57.386393 57.391208 57.387076 57.387733 57.396555 57.397001 57.383890 57.381523 80.070919 80.069127 8.043008693104D+02 PT8873.300S 2017-06-19T12:10:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N N C C C C 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 H H -0.320023 -0.710341 -0.083451 -0.456306 -0.014263 -0.766129 -0.748515 -0.733771 0.430849 0.444097 -0.407742 -0.348182 -0.398175 -0.397962 -0.431577 -0.460745 0.542282 -0.234521 -0.242206 -0.268392 0.224034 0.217230 0.223544 0.207673 0.227732 0.248762 0.219356 0.226920 0.215734 0.213326 0.220481 0.212551 0.219666 0.258231 0.255614 0.255981 0.230290 0.225379 0.224503 0.224112 0.225066 0.225886 0.301494 0.301508 0.00000 -9.92398 -9.90119 -9.90052 -9.90027 -9.90005 -9.90001 -9.88522 -9.88386 -9.88263 -9.87950 -9.87835 -9.87759 -9.87613 -9.87611 -9.87542 -0.85327 -0.84173 -0.75781 -0.74414 -0.72346 -0.68248 -0.67336 -0.66472 -0.64995 -0.62290 -0.61225 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-0.04294 0.53618 0.30908 -0.48216 -0.63803 0.33275 -0.28994 -0.38114 0.19797 -0.05908 -0.25530 -0.20818 -0.14963 0.23582 0.19669 -0.00528 -0.10174 -0.23350 -0.44876 0.08926 0.06865 -0.19218 -0.17771 -0.01644 -0.11819 -0.08376 -0.00411 -0.07928 0.10743 -0.07597 0.08468 -0.18991 0.32680 0.32091 -0.15212 0.17879 0.17977 0.01126 -0.20306 -0.01287 0.00538 -0.00851 0.03494 -0.00233 -0.00848 0.02043 0.02130 -0.00033 0.00732 0.00754 -0.00374 0.00497 -0.00640 0.01091 0.00290 0.01180 -0.00570 -0.02265 -0.01214 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|43 H 1S|2S|44 H 1S|2S 1.15909 0.83111 0.80068 0.77904 0.93089 0.94327 1.21937 0.05440 0.12440 0.43039 1.15902 0.83143 0.80950 0.75752 0.95403 1.20955 0.99357 0.20224 0.54540 0.23850 1.17440 0.81405 0.73196 0.58038 0.90659 0.77503 0.89008 0.09728 0.05169 0.06121 1.17433 0.81414 0.72391 0.64203 0.89491 0.88796 0.86520 0.14870 0.11454 0.14033 1.17436 0.81416 0.72293 0.56782 0.84796 0.85019 0.89834 0.02103 0.03390 0.09381 1.17423 0.81422 0.72313 0.71836 0.90093 0.91045 0.90472 0.17927 0.20187 0.21194 1.17426 0.81432 0.72400 0.70092 0.87920 0.91498 0.90674 0.16281 0.22476 0.22080 1.17427 0.81433 0.72544 0.69157 0.91209 0.88121 0.90641 0.21506 0.17167 0.21525 1.17431 0.81402 0.75048 0.38972 0.81959 0.85022 0.91662 -0.10674 0.22279 -0.15766 1.17443 0.81406 0.76705 0.32098 0.90146 0.87048 0.78936 -0.11447 -0.07061 0.18383 1.17442 0.81399 0.75533 0.53727 0.91550 0.76489 0.92578 0.03340 0.22521 0.20523 1.17441 0.81398 0.75528 0.53316 0.92359 0.76535 0.91847 0.03197 0.23876 0.14112 1.17432 0.81407 0.74881 0.52718 0.94000 0.88995 0.80324 0.16919 0.04119 0.25350 1.17431 0.81408 0.74584 0.52381 0.89395 0.92858 0.81459 0.06150 0.14161 0.28660 1.17431 0.81416 0.74309 0.54604 0.91927 0.82167 0.89377 0.17069 0.26627 0.07753 1.17431 0.81414 0.74246 0.55156 0.91019 0.81912 0.90548 0.13489 0.26053 0.11946 1.17445 0.81412 0.76923 0.31935 0.82872 0.78751 0.93706 -0.07325 0.15095 -0.21963 1.17443 0.81412 0.75492 0.52856 0.91851 0.92218 0.76003 -0.02410 0.13160 0.25108 1.17443 0.81411 0.75430 0.52977 0.93237 0.90770 0.76010 0.14850 -0.02467 0.24028 1.17437 0.81422 0.74891 0.52502 0.91094 0.91218 0.79501 0.04071 0.10141 0.25631 0.52011 0.27083 0.51454 0.27869 0.51381 0.26390 0.51684 0.29175 0.50981 0.26216 0.51096 0.26517 0.51428 0.25842 0.51163 0.26685 0.51087 0.27593 0.51172 0.28232 0.51139 0.27547 0.51306 0.28259 0.51154 0.27741 0.51456 0.23423 0.51533 0.23954 0.51508 0.23543 0.52033 0.24499 0.51503 0.26782 0.51503 0.26866 0.51726 0.26793 0.51749 0.26790 0.51660 0.26238 0.49559 0.19871 0.49561 0.19853 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 43 44 N N C C C C 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 H H -0.272644 -0.700752 -0.082665 -0.406060 -0.024504 -0.739111 -0.722796 -0.707305 0.326656 0.363426 -0.351020 -0.296103 -0.361456 -0.384878 -0.426806 -0.432135 0.511506 -0.231319 -0.236876 -0.279072 0.209059 0.206774 0.222291 0.191407 0.228027 0.223870 0.227303 0.221519 0.213198 0.205957 0.213140 0.204347 0.211048 0.251219 0.245135 0.249489 0.234680 0.217146 0.216310 0.214807 0.214613 0.221020 0.305697 0.305860 0.00000 -1.51211415e+00 6.94153708e-01 -2.09437073e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8434 1.7644 -0.5323 4.2624 -94.0929 -123.1644 -118.7127 8.3579 2.9001 -0.8138 17.8971 -11.1744 -6.7227 8.3579 2.9001 -0.8138 -178.1881 -48.1068 -1.1630 9.3209 -39.9277 -17.5425 -34.5961 -4.3954 -6.9251 8.8958 -3645.4643 -3563.4896 -588.1918 -93.9594 68.9915 -268.0773 -15.2858 -8.0313 -54.2127 -1422.8201 -837.1646 -740.7387 -42.2953 -44.3290 -52.4223 0 -808.7019806 5.665E-9 9.891E-6 13.3060272,-8.3078871,-4.9981401,6.2139248,2.1561397,-0.6050203 C01 [X(C18H24N2)] -1.5121141 0.6941537 -0.2094371 @ 0.000021695 -0.000007153 -0.000022466 -0.000009990 -0.000001858 0.000001141 -0.000003729 -0.000010697 0.000013875 -0.000014816 -0.000049608 0.000008717 0.000026005 0.000049152 -0.000003862 -0.000002575 0.000013021 0.000021145 0.000001221 0.000000006 0.000000519 0.000013085 -0.000016059 0.000007212 0.000002424 -0.000006699 -0.000001341 -0.000021130 0.000016777 -0.000005491 -0.000019958 -0.000005967 0.000010662 0.000003793 -0.000000548 0.000004002 -0.000012486 -0.000014566 -0.000005730 -0.000000688 0.000006753 0.000002315 0.000010456 -0.000000551 0.000019131 -0.000012364 0.000003297 0.000000779 0.000002079 0.000006059 -0.000009861 -0.000001385 -0.000005246 0.000001061 0.000001655 -0.000000234 0.000002493 -0.000002753 -0.000003624 -0.000007118 0.000010874 0.000014599 -0.000015810 0.000008660 0.000003307 -0.000002856 -0.000001928 -0.000006482 -0.000004146 0.000002437 0.000006632 -0.000005802 0.000002523 -0.000005895 -0.000000641 0.000005522 0.000009463 -0.000005716 0.000000511 0.000003910 -0.000008904 -0.000006266 -0.000002489 -0.000005702 -0.000002004 -0.000001312 -0.000002947 0.000005403 -0.000004374 0.000000028 0.000000683 0.000003167 -0.000006788 -0.000002198 -0.000000219 0.000001402 0.000003849 -0.000003028 -0.000000158 0.000005281 -0.000003637 -0.000002105 0.000005172 0.000001670 0.000007815 0.000000060 0.000001002 0.000002903 -0.000006420 0.000005149 0.000005258 -0.000003879 0.000002691 0.000000993 -0.000003309 0.000001553 0.000002537 -0.000001841 -0.000000777 -0.000002316 -0.000000443 -0.000002329 -0.000003280 -0.000001739 -0.000003624 -0.000001144 -0.000000171 0.000005289 0.000005641 -0.000001318 0.000003481 0.000004554 244.2059999999999 AuxInfo=1/0/N:7,8,6,20,18,19,13,14,15,16,11,12,4,5,3,17,10,9,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3/rA:44NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s5;s1;s1;s9;s9;s10;s10;s11;s12;s2s15s16;s13;s14;s18s19;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;s16;s18;s19;s20;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000093335 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.2059999999999 0 1 AuxInfo=1/0/N:7,8,6,20,18,19,13,14,15,16,11,12,4,5,3,17,10,9,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3/rA:44NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s5;s1;s1;s9;s9;s10;s10;s11;s12;s2s15s16;s13;s14;s18s19;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;s16;s18;s19;s20;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12288.inp" -scrdir="/scratch/" chk=000093335-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000093335 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 14 14 12 12 12 12 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 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 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 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 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| 0.000233 0.000065 0.082233 0.026102 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.186224e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1521.7991494905 248 576 248 73 73 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 44 44 44 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 0 0 244.2059999999999 AuxInfo=1/0/N:7,8,6,20,18,19,13,14,15,16,11,12,4,5,3,17,10,9,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3/rA:44NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s5;s1;s1;s9;s9;s10;s10;s11;s12;s2s15s16;s13;s14;s18s19;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;s16;s18;s19;s20;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.710104 0.000000 1.500715 6.557701 0.000000 2.517089 7.031969 1.564297 0.000000 3.939630 8.452880 2.697305 1.560820 0.000000 2.497709 6.207160 1.543000 2.599146 3.417308 0.000000 4.397747 9.557033 3.227125 2.588895 1.548819 4.144316 0.000000 4.798850 8.717963 3.377059 2.623638 1.549358 3.397330 2.547927 0.000000 1.448174 4.261965 2.534851 3.330016 4.850575 2.878882 5.605770 5.505117 0.000000 1.413702 6.521544 2.537584 3.270551 4.547670 3.788348 4.642365 5.679807 2.468340 0.000000 2.487944 3.737306 3.473007 4.554286 5.993611 3.326675 6.684739 6.443284 1.416909 3.369732 0.000000 2.498073 3.738024 3.339141 3.522982 5.041045 3.708589 6.043356 5.716348 1.418422 3.322923 2.433053 0.000000 2.468609 6.206286 3.850097 4.514767 5.873614 4.933524 6.015923 7.023462 2.849732 1.431801 3.475830 3.501343 0.000000 2.492296 7.935442 2.956172 3.458315 4.329599 4.375736 3.963812 5.601076 3.797139 1.431513 4.704328 4.588244 2.445662 0.000000 3.784366 2.453598 4.711906 5.612289 7.060240 4.370380 7.909572 7.395793 2.462029 4.631086 1.407979 2.818916 4.491757 6.018942 0.000000 3.790970 2.453807 4.612286 4.805937 6.264417 4.667529 7.370584 6.765017 2.462562 4.597905 2.818023 1.408292 4.513715 5.928919 2.449981 0.000000 4.314097 1.396020 5.198912 5.735043 7.194863 4.963551 8.229373 7.553530 2.865949 5.156288 2.459665 2.460308 4.954437 6.561949 1.426074 1.425972 0.000000 3.759547 7.370575 5.009414 5.563372 6.777770 6.202060 6.684405 8.050662 4.256541 2.472160 4.809918 4.809856 1.407743 2.816114 5.757597 5.760025 6.200292 0.000000 3.776425 8.867103 4.367272 4.756183 5.508003 5.773482 4.937598 6.858118 4.937996 2.472267 5.754821 5.647011 2.813129 1.411153 7.006769 6.919381 7.539428 2.426976 0.000000 4.293115 8.642279 5.241650 5.687013 6.644812 6.578252 6.247174 8.001593 5.146546 2.879842 5.822067 5.762395 2.459649 2.461782 6.919259 6.870950 7.407961 1.415405 1.412716 0.000000 2.098405 7.512928 1.106201 2.190871 2.839764 2.145802 2.803635 3.564169 3.383131 2.649197 4.163835 4.334480 4.053573 2.578334 5.500074 5.630450 6.140920 5.012020 3.926803 4.984611 0.000000 2.888538 6.357918 2.179442 1.109597 2.183302 2.729420 3.529583 2.820551 3.208780 3.853034 4.423684 3.033006 4.910862 4.332365 5.254814 4.141865 5.153986 6.068997 5.618227 6.392317 3.081430 0.000000 2.552557 7.218687 2.162260 1.108732 2.161995 3.496645 2.817691 3.531204 3.446947 2.846370 4.795377 3.512743 3.971763 2.909043 5.863256 4.862351 5.910467 4.858557 4.046634 4.912867 2.616199 1.779521 0.000000 4.608231 8.786198 3.567361 2.130854 1.111857 4.351283 2.152401 2.146605 5.406893 5.104298 6.658307 5.331226 6.319070 4.873052 7.634772 6.499908 7.582737 7.149204 5.923872 6.999349 3.816788 2.449142 2.362285 0.000000 2.838053 5.398611 2.203465 2.848138 3.794729 1.104165 4.825390 3.665642 2.694274 4.240778 3.120591 3.190268 5.215653 5.044688 3.875534 3.929416 4.241527 6.569199 6.437606 7.114299 3.083933 2.525207 3.739746 4.546338 0.000000 2.698715 6.134035 2.191058 3.552676 4.406333 1.104396 4.913353 4.390447 2.975076 3.888803 2.967509 4.078343 4.896660 4.550056 4.041834 4.919320 4.920740 6.143547 5.874138 6.580612 2.505681 3.749700 4.317987 5.383257 1.787008 0.000000 3.450155 7.142794 2.183823 2.881597 3.168189 1.101526 3.831501 2.733808 3.961432 4.632206 4.406140 4.689390 5.881440 4.967124 5.397034 5.629865 5.955413 7.083890 6.353091 7.307940 2.457571 3.079444 3.911315 4.167189 1.785478 1.786420 0.000000 4.309411 9.646726 3.456699 2.803191 2.206618 4.672033 1.106067 3.519261 5.592213 4.226770 6.747707 5.997485 5.502984 3.342448 8.001969 7.375375 8.296078 5.989847 4.114658 5.422950 3.001550 3.811733 2.585220 2.513684 5.342906 5.376406 4.581766 0.000000 5.496991 10.541898 4.280041 3.543989 2.197929 5.043786 1.106159 2.778338 6.675564 5.732297 7.749596 7.051688 7.091864 4.974449 8.952023 8.349667 9.237986 7.699009 5.826328 7.167135 3.846563 4.358798 3.779881 2.481734 5.691622 5.828052 4.560618 1.787591 0.000000 4.227671 9.539028 3.004802 2.929592 2.210147 3.757603 1.106905 2.833094 5.500824 4.507551 6.402250 6.178667 5.922638 3.815881 7.688698 7.501174 8.192123 6.612148 4.834660 6.173832 2.288002 3.922796 3.315117 3.093495 4.625813 4.340582 3.377326 1.791930 1.780607 0.000000 4.882678 8.059977 3.581530 2.798477 2.208148 3.333820 3.518083 1.105912 5.302055 5.933265 6.197474 5.327731 7.182070 6.101452 6.976596 6.208437 6.993919 8.318002 7.415695 8.443068 4.059270 2.547224 3.770301 2.567761 3.259600 4.378019 2.779832 4.382125 3.824623 3.820761 0.000000 4.762193 8.811592 3.267615 3.038063 2.213659 3.001013 2.767191 1.105352 5.520723 5.687862 6.272112 5.975914 7.069331 5.598087 7.279238 7.021477 7.630063 8.113330 6.882181 8.054854 3.262274 3.374020 4.022277 3.084219 3.483973 3.827921 2.094672 3.812376 3.048772 2.601574 1.788545 0.000000 5.839066 9.740482 4.423156 3.554814 2.194107 4.482387 2.846372 1.106388 6.584118 6.625069 7.547635 6.732724 7.978973 6.400381 8.490280 7.767269 8.603699 8.931981 7.569695 8.773636 4.495961 3.753776 4.318207 2.414442 4.745454 5.443513 3.738106 3.837703 2.628248 3.265106 1.789331 1.778899 0.000000 2.693262 4.624690 3.569862 4.907055 6.236098 3.347784 6.720616 6.645487 2.167221 3.428507 1.095665 3.422940 3.611581 4.609529 2.174583 3.913616 3.452711 4.834958 5.614178 5.730828 4.000368 4.977974 5.192947 7.027656 3.441698 2.671153 4.354366 6.803160 7.780020 6.267987 6.532624 6.306912 7.743253 0.000000 2.716895 4.621406 3.347188 3.059481 4.509198 4.010513 5.549106 5.349138 2.173166 3.348729 3.425341 1.095462 3.651723 4.400445 3.914151 2.170912 3.450491 4.829989 5.417105 5.619984 4.321210 2.535912 2.844380 4.607603 3.566340 4.597864 4.865408 5.422136 6.506165 5.867689 5.001308 5.787993 6.281743 4.325653 0.000000 2.696799 5.222552 4.191451 4.890643 6.368315 5.027701 6.723743 7.396531 2.480149 2.187420 2.873292 2.996491 1.093689 3.441667 3.644843 3.745770 4.042410 2.166788 3.906729 3.443513 4.606457 5.063293 4.462576 6.800502 5.109548 4.930566 6.067398 6.313863 7.816468 6.637531 7.399485 7.448882 8.405169 3.195985 3.385337 0.000000 2.760198 8.437608 2.622923 3.004662 3.547724 4.032886 2.960334 4.783900 4.190626 2.201861 5.138804 4.983213 3.449995 1.092588 6.494913 6.371965 7.044336 3.908065 2.155466 3.434751 1.977530 4.033057 2.636026 4.181135 4.822160 4.328628 4.403276 2.409502 3.949945 2.751623 5.421396 4.741156 5.509860 5.008001 4.727090 4.366517 0.000000 4.660524 2.694942 5.546778 6.572883 7.977126 5.046265 8.771695 8.219945 3.451503 5.451965 2.173861 3.915959 5.241818 6.807410 1.097082 3.447202 2.187816 6.421896 7.744123 7.599917 6.241426 6.251309 6.871601 8.613938 4.605331 4.527112 6.016133 8.898575 9.809344 8.455975 7.803173 8.000108 9.316699 2.503746 5.011133 4.381282 7.290308 0.000000 4.670489 2.694828 5.396999 5.317155 6.692656 5.501186 7.893791 7.190864 3.452518 5.401454 3.915205 2.174189 5.274093 6.665206 3.447123 1.097227 2.187494 6.424226 7.602401 7.520297 6.446010 4.526504 5.303629 6.758961 4.688043 5.873915 6.386597 7.877642 8.815243 8.152200 6.550087 7.581427 8.119487 5.010752 2.498117 4.528704 7.094963 4.358886 0.000000 4.629005 7.416243 5.972359 6.522861 7.793751 7.082100 7.760659 9.056433 4.870846 3.455842 5.260841 5.299642 2.162088 3.912798 6.005029 6.042222 6.381933 1.096779 3.426421 2.180839 6.045845 6.930532 5.807317 8.122770 7.360900 6.967807 8.017746 7.056053 8.774761 7.703684 9.261886 9.134823 9.954165 5.326905 5.387572 2.475794 5.004819 6.584207 6.642464 0.000000 4.653239 9.923110 4.989163 5.256365 5.728337 6.400927 4.888053 7.084605 5.910247 3.455827 6.748339 6.613245 3.909978 2.164145 8.036778 7.924250 8.581415 3.426860 1.096949 2.178328 4.381376 6.211862 4.557607 6.106873 7.149441 6.539375 6.834710 3.984245 5.627107 4.789438 7.769307 7.099587 7.670991 6.553910 6.306393 5.003615 2.456338 8.767630 8.582964 4.342341 0.000000 5.388011 9.553683 6.310660 6.702819 7.578503 7.656332 7.072833 8.969807 6.212436 3.974789 6.842318 6.781552 3.453053 3.454987 7.891536 7.840947 8.366001 2.189591 2.186816 1.094947 5.997848 7.423671 5.881333 7.878505 8.207977 7.639779 8.360746 6.176689 7.922043 7.016644 9.453042 9.033251 9.690786 6.723641 6.609767 4.347471 4.334821 8.530361 8.445510 2.525285 2.521786 0.000000 6.290185 1.015449 7.146354 7.771439 9.184898 6.674504 10.240367 9.384302 4.861479 7.094235 4.069336 4.561469 6.736704 8.515997 2.670248 3.376779 2.105818 7.870582 9.429045 9.166333 8.043119 7.148431 8.006453 9.594112 5.912087 6.451501 7.596996 10.358664 11.236494 10.134386 8.739208 9.381994 10.424184 4.786517 5.514983 5.728195 9.030834 2.478977 3.707226 7.864988 10.492436 10.059178 0.000000 6.293411 1.015452 7.100958 7.377968 8.765920 6.817656 9.951266 9.041177 4.862033 7.078707 4.560904 4.070278 6.746331 8.470875 3.376709 2.670839 2.105923 7.870694 9.382562 9.139508 8.107935 6.608842 7.515011 8.980941 5.939110 6.872786 7.718045 10.023086 10.902799 10.035038 8.318744 9.243031 10.016904 5.517863 4.782357 5.773302 8.968593 3.707349 2.479223 7.883663 10.431002 10.029858 1.743117 0.000000 C18H24N2 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 0 0 244.2059999999999 AuxInfo=1/0/N:7,8,6,20,18,19,13,14,15,16,11,12,4,5,3,17,10,9,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3/rA:44NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s5;s1;s1;s9;s9;s10;s10;s11;s12;s2s15s16;s13;s14;s18s19;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;s16;s18;s19;s20;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3757295 0.2527429 0.1675215 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= 14196 NPrTT= 71368 LenC2= 12738 LenP2D= 40408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.09D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 242 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -808.295521900495 -808.426989019789 -0.131467119294 -808.664951912393 -0.237962892604 -808.652197322527 0.012754589865 -808.699260975656 -0.047063653129 -808.701628252540 -0.002367276884 -808.701804831974 -0.000176579435 -808.701850394768 -0.000045562794 -808.701895771345 -0.000045376577 -808.701899729392 -0.000003958046 -808.701898183148 0.000001546243 -808.701901019130 -0.000002835982 -808.701901058617 -0.000000039487 -808.701901060744 -0.000000002127 -808.701901061050 -0.000000000306 -808.701901061085 -0.000000000035 -808.701901061093 -0.000000000007 -808.701901061 17 8.043012174987e+02 -4.921413417631e+03 1.786611149581e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206542 IEndB= 206542 NGot= 402653184 MDV= 402525035 LenX= 402525035 LenY= 402463090 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652492 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 4.80D+02 1.24D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 9.65D+01 1.89D+00. 132 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 3.48D-01 8.33D-02. 132 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.14D-04 1.40D-03. 66 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.77D-08 1.67D-05. 5 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 1.49D-12 1.24D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 9.71D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 602 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.216 -22.908 221.495 -2.594 -1.882 151.229 469.770 -48.023 367.186 -10.198 -2.343 294.345 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6222.900S 2017-06-19T12:36:27.000+02:00 -14.01040 -14.00103 -9.95286 -9.92872 -9.92802 -9.92398 -9.90119 -9.90052 -9.90027 -9.90005 -9.90001 -9.88520 -9.88385 -9.88264 -9.87948 -9.87835 -9.87759 -9.87611 -9.87610 -9.87541 -0.85327 -0.84173 -0.75781 -0.74414 -0.72346 -0.68248 -0.67336 -0.66472 -0.64995 -0.62290 -0.61225 -0.60687 -0.55967 -0.55679 -0.54073 -0.51832 -0.50422 -0.48519 -0.47500 -0.47325 -0.46456 -0.43483 -0.41552 -0.39973 -0.39457 -0.38913 -0.38890 -0.37902 -0.37142 -0.36969 -0.36792 -0.36094 -0.35236 -0.34388 -0.33762 -0.33592 -0.33412 -0.31823 -0.31409 -0.30467 -0.30037 -0.29546 -0.29378 -0.28137 -0.27613 -0.27074 -0.26756 -0.26372 -0.23451 -0.22328 -0.20275 -0.17336 -0.14790 -0.03613 -0.01965 -0.01329 0.00036 0.05482 0.07359 0.08611 0.09263 0.09520 0.09931 0.10278 0.11383 0.12131 0.12200 0.13035 0.13128 0.13451 0.14092 0.14454 0.15217 0.15463 0.15518 0.15756 0.16116 0.16416 0.16772 0.17426 0.17441 0.17967 0.18778 0.19843 0.20475 0.21012 0.21664 0.21930 0.22802 0.23509 0.23875 0.24171 0.24305 0.25969 0.26347 0.26519 0.27331 0.28265 0.28604 0.29259 0.29611 0.29819 0.30854 0.31526 0.31975 0.32178 0.32782 0.33282 0.34306 0.34498 0.35053 0.35195 0.35746 0.36470 0.37416 0.37722 0.38319 0.38854 0.39950 0.40524 0.40706 0.41114 0.41503 0.42289 0.42951 0.43214 0.43250 0.44116 0.44305 0.44718 0.45353 0.45717 0.46433 0.47625 0.48094 0.48632 0.49690 0.49944 0.50873 0.51739 0.52115 0.52895 0.55232 0.56087 0.56922 0.59428 0.60288 0.61813 0.62576 0.63235 0.64433 0.65297 0.65478 0.67121 0.68027 0.68798 0.70478 0.71588 0.73278 0.74675 0.76528 0.80374 0.82540 0.86490 0.87812 0.90223 0.91799 0.92722 0.93437 0.94671 0.95467 0.95876 0.97207 0.99161 0.99695 1.01519 1.03177 1.03821 1.04694 1.05315 1.05671 1.07225 1.09182 1.11428 1.12520 1.12977 1.13564 1.14505 1.16278 1.17226 1.18721 1.19727 1.20534 1.22826 1.22986 1.24612 1.27810 1.28606 1.31287 1.35015 1.38701 1.39820 1.42631 1.44819 1.49637 1.51111 1.53904 1.62078 22.30017 22.36595 22.50229 22.54348 22.58298 22.58748 22.59062 22.59834 22.63583 22.64024 22.66112 22.66673 22.68800 22.70613 22.71085 22.71936 22.78899 22.80569 31.49111 31.62095 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 43 44 N N C C C C 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 H H -0.272649 -0.700721 -0.082653 -0.406383 -0.024177 -0.738843 -0.722765 -0.707485 0.326760 0.363420 -0.351038 -0.296088 -0.361519 -0.384669 -0.426845 -0.432099 0.511449 -0.231385 -0.236931 -0.279045 0.209057 0.206851 0.222323 0.191352 0.227974 0.223814 0.227241 0.221492 0.213165 0.205934 0.213159 0.204369 0.211074 0.251206 0.245108 0.249443 0.234674 0.217135 0.216300 0.214837 0.214606 0.220996 0.305697 0.305858 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 N N C C C C C C C C C C C C C C C C C C -0.272649 -0.089166 0.126404 0.022791 0.167176 -0.059813 -0.082174 -0.078883 0.326760 0.363420 -0.099832 -0.050980 -0.112075 -0.149995 -0.209710 -0.215799 0.511449 -0.016548 -0.022325 -0.058049 0.00000 1.20721722e+00 -1.14687066e+00 -1.98512210e-01 2.67216071e+02 -2.29081162e+01 2.21494731e+02 -2.59394683e+00 -1.88195411e+00 1.51228687e+02 -16.8034 -5.5790 -0.0009 -0.0005 0.0002 3.2739 8.8054 26.5071 43.5503 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.6536 26.3374 43.5382 50.7680 56.5354 68.2289 107.6648 140.0806 170.2249 185.0361 190.3852 202.8349 222.7464 235.1268 260.1779 300.6000 313.2327 350.4837 353.4576 363.6456 375.9345 378.7440 380.4509 410.6106 420.0582 425.4336 452.2590 472.1994 516.8554 531.9955 556.8203 613.0304 618.7244 640.6747 684.9204 689.9598 737.9180 749.3980 777.1133 812.1518 816.0957 817.9948 825.6540 841.1331 869.8648 871.8512 886.0776 913.2663 939.2820 954.1467 955.8853 959.9397 969.5138 972.6302 973.4109 976.8424 999.0146 1015.6325 1026.3681 1032.0240 1054.5323 1091.8717 1117.5078 1121.4630 1141.2649 1163.3465 1169.2828 1178.2553 1195.5329 1197.6309 1226.9368 1248.4476 1286.1941 1294.8757 1308.9610 1315.7588 1317.4990 1332.3882 1345.7803 1357.0712 1364.3834 1367.5792 1375.4926 1385.9209 1392.5049 1394.1888 1431.3783 1447.2737 1459.6865 1461.3619 1469.1315 1471.7664 1480.9348 1486.0450 1487.3588 1495.7513 1513.5499 1572.5168 1573.9797 1615.6748 1629.2462 1644.4514 2945.4443 2966.2489 2968.4574 2974.9632 2995.7617 3002.8588 3023.6128 3058.5286 3065.3743 3067.2690 3074.1101 3087.5606 3111.6419 3116.4736 3116.9532 3119.0862 3124.2838 3147.4078 3153.1696 3153.6038 3163.8305 3172.1642 3567.8543 3707.8656 2.9121 3.4306 4.0613 4.3635 3.6953 3.8475 2.3311 2.7953 4.0486 1.4005 4.1082 1.5518 3.8503 1.1991 1.4906 4.7432 2.0685 2.0836 1.5632 2.3860 1.0583 2.7298 2.6853 2.8762 2.7333 2.5225 3.8767 2.8819 3.0504 2.6153 4.6741 4.8186 3.7573 6.7916 3.9369 1.9295 3.7073 1.8429 3.2607 1.2786 1.3570 3.6398 1.8882 1.9538 1.5223 2.0917 2.2680 1.1910 1.4741 1.3588 1.4078 1.3571 2.6236 1.5209 1.6518 3.7578 2.6975 1.4425 1.6812 1.9831 2.1478 1.5775 1.7187 1.3069 2.1097 2.0026 1.0839 1.1297 1.1890 2.0064 2.7876 1.3308 1.4343 1.3945 2.4106 1.4883 1.8326 1.4340 1.4654 1.5724 1.9304 3.6365 1.2920 2.3897 1.3014 1.2533 3.5269 2.5613 1.1004 1.0525 1.0519 1.0531 1.0556 1.1622 1.9565 1.0557 3.1560 6.8767 6.1179 5.9391 3.0374 1.4669 1.0776 1.0569 1.0409 1.0384 1.0375 1.0838 1.1006 1.0990 1.0996 1.0992 1.0990 1.0997 1.0962 1.0887 1.0846 1.0881 1.0894 1.0954 1.0938 1.0959 1.0940 1.0961 1.0449 1.1040 0.0003 0.0014 0.0045 0.0066 0.0070 0.0106 0.0159 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