Gaussian 09 GINC-KIMIK2023 CBGUSER 000208927 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 353.6928999999998 0 1 AuxInfo=1/0/N:21,14,15,22,23,19,20,12,11,18,24,9,17,16,13,10,1,8,7,5,6,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,19.1,21.1,22.1/rA:44ClSOO1OO1O1NCCCCC3CCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3;s2s9;s9;s2s4s10;s10;s10;s5s6s12;s3;s7s8;s17;s17;s18;s19;s20;s1s22s23;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s8;s19;s20;s21;s21;s21;s22;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14919.inp" -scrdir="/scratch/" chk=000208927.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208927 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 35 32 16 16 16 16 16 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 2 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 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 1 2 2 3 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 14 15 15 15 17 17 18 19 19 20 20 21 21 21 22 22 23 23 24 11 13 10 17 13 16 44 16 18 9 18 36 11 12 25 13 14 15 26 27 16 28 29 30 31 32 33 34 35 19 20 21 22 37 23 38 39 40 41 24 42 24 43 1.7235 1.8141 1.7833 1.4621 1.3792 1.1982 1.3803 0.9942 1.2058 1.2183 1.4834 1.4044 1.0158 1.532 1.5412 1.1355 1.547 1.5178 1.518 1.1134 1.1094 1.4966 1.1137 1.1193 1.1008 1.0996 1.0979 1.1004 1.0998 1.0994 1.3995 1.4123 1.501 1.399 1.0883 1.3897 1.0891 1.0975 1.1033 1.0985 1.3947 1.091 1.4028 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 16 9 9 18 8 8 8 11 11 12 3 3 3 13 13 14 2 2 2 9 9 26 9 9 9 16 16 28 2 2 4 10 10 10 30 30 31 10 10 10 33 33 34 5 5 6 3 3 19 7 7 8 17 17 22 17 17 23 18 18 18 39 39 40 19 19 24 20 20 24 1 1 22 2 3 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 13 17 44 18 36 36 11 12 25 12 25 25 13 14 15 14 15 15 9 26 27 26 27 27 16 28 29 28 29 29 4 10 10 30 31 32 31 32 32 33 34 35 34 35 35 6 12 12 19 20 20 8 21 21 22 37 37 23 38 38 39 40 41 40 41 41 24 42 42 24 43 43 22 23 23 102.3061 121.9871 112.7698 120.2826 117.3345 121.6171 111.0257 109.4305 107.6624 111.6615 107.6843 109.2656 99.5622 111.5356 110.467 109.0238 109.9521 115.1672 111.3748 106.9316 110.8929 110.0297 111.1052 106.2946 111.286 111.7792 109.9651 110.401 108.9242 104.2257 123.5731 110.665 125.7615 111.5555 111.557 112.4675 107.5722 106.4704 106.9016 111.4488 111.39 112.0905 107.5508 107.3328 106.7611 119.8166 109.4536 130.7208 125.7883 112.173 121.9797 120.396 124.5795 115.0195 118.6854 121.2978 120.0098 118.8354 119.4787 121.6859 112.4946 109.7836 112.3751 107.0429 107.971 106.8811 119.3395 120.1732 120.487 119.1496 120.5752 120.2746 119.1418 118.8489 122.0093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 17 17 17 10 10 44 44 18 18 18 36 36 36 9 9 36 36 8 8 8 12 12 12 25 25 25 8 8 8 11 11 11 25 25 25 3 3 14 14 15 15 3 3 3 13 13 13 15 15 15 3 3 3 13 13 13 14 14 14 9 9 28 28 29 29 3 3 20 20 3 3 19 19 7 7 7 8 8 8 17 17 37 37 17 17 38 38 19 19 42 42 20 20 43 43 2 2 2 2 2 3 3 3 3 3 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 11 11 11 13 13 10 10 10 17 17 16 16 9 9 9 9 9 9 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 9 26 27 4 10 13 14 15 19 20 6 12 11 12 25 11 12 25 7 21 7 21 2 26 27 2 26 27 2 26 27 16 28 29 16 28 29 16 28 29 2 4 2 4 2 4 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 5 6 5 6 5 6 22 37 22 37 23 38 23 38 39 40 41 39 40 41 24 42 24 42 24 43 24 43 1 23 1 23 1 22 1 22 94.2508 -145.5093 -30.0331 -1.9064 177.8754 -170.0402 -55.0894 74.3505 -21.4733 161.2902 0.0493 -178.9729 83.863 -152.4313 -33.7782 -86.2756 37.4301 156.0832 1.4936 -179.2868 171.2019 -9.5786 55.7111 -62.6847 179.8751 -66.71 174.8942 57.4541 173.339 54.9432 -62.497 76.2995 -47.6548 -162.9132 -160.3699 75.6757 -39.5826 -41.3533 -165.3077 79.4339 14.245 -165.9791 -102.6168 77.1591 130.2463 -49.9777 -44.9145 -165.2515 74.6394 64.049 -56.2879 -176.397 -171.8389 67.8241 -52.2849 159.9827 39.8605 -79.6924 51.0702 -69.052 171.3951 -72.5523 167.3255 47.7726 -130.3666 50.7528 -5.6343 175.4851 108.2368 -70.6438 -177.1399 1.8946 -0.1572 178.8773 177.2564 -2.7375 -0.1008 179.9053 -117.1311 1.9518 120.755 63.6865 -177.2306 -58.4274 0.1829 179.9785 -178.8644 0.9312 0.3259 -179.9339 -179.6804 0.0599 -179.9867 0.0456 0.2184 -179.7493 179.7264 -0.3059 -0.0147 179.953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 264 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= 18528 NPrTT= 92368 LenC2= 15041 LenP2D= 45229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.62D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00093 0.00112 0.00142 0.00284 0.00303 0.00376 0.00504 0.00680 0.00908 0.01109 0.01936 0.01955 0.02004 0.02063 0.02082 0.02092 0.02106 0.02116 0.02129 0.02137 0.02163 0.02664 0.03807 0.04022 0.04062 0.04118 0.04248 0.04566 0.04842 0.05028 0.05190 0.05285 0.05529 0.05635 0.05729 0.05867 0.05909 0.06010 0.06771 0.07031 0.07663 0.08433 0.09293 0.11295 0.12933 0.14104 0.14587 0.15497 0.15654 0.15891 0.15978 0.15998 0.16002 0.16009 0.16023 0.16029 0.16058 0.16103 0.16203 0.16267 0.16637 0.17055 0.18495 0.19245 0.19278 0.20354 0.21778 0.22013 0.22591 0.22929 0.23952 0.24154 0.24532 0.24885 0.25095 0.25259 0.25802 0.26503 0.26961 0.27233 0.27350 0.29978 0.30372 0.30463 0.30781 0.31362 0.31618 0.31832 0.32213 0.32330 0.32407 0.32644 0.32720 0.33464 0.33601 0.33626 0.33706 0.33722 0.33787 0.34000 0.34083 0.34234 0.34369 0.34670 0.34777 0.34969 0.35015 0.35551 0.36333 0.37885 0.40998 0.41633 0.44013 0.44803 0.45261 0.45845 0.46419 0.46770 0.47718 0.48631 0.49748 0.60094 0.86248 0.99430 1.02658 RFO step: Lambda=-1.70971801D-08. 1 2 0.00140828 0.00000089 0.00000041 0.00000007 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 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 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 3.44840 3.57915 3.49532 2.80674 2.65959 2.36732 2.67626 1.88194 2.35545 2.40299 2.78885 2.61679 1.93379 2.92346 2.93510 2.09738 2.93503 2.92494 2.92005 2.08038 2.08527 2.85959 2.08769 2.07996 2.08569 2.08459 2.08227 2.08455 2.08483 2.08307 2.67839 2.67799 2.88146 2.67096 2.06386 2.66389 2.06685 2.08582 2.08544 2.08547 2.65820 2.06698 2.66337 2.06684 1.71272 2.15707 1.90799 2.11790 2.05918 2.10032 1.96141 1.92295 1.87993 1.94579 1.83753 1.91283 1.81783 1.96374 1.94095 1.86156 1.89285 1.97663 1.99123 1.84667 1.86564 1.90489 1.92414 1.92972 1.96732 1.90058 1.89204 1.90774 1.89849 1.89647 2.15305 2.01303 2.11612 1.92893 1.90189 1.94366 1.89777 1.89583 1.89494 1.90937 1.92179 1.94425 1.89793 1.89270 1.89700 2.12177 1.93266 2.22872 2.18441 2.00264 2.09406 2.12271 2.13789 2.02258 2.09047 2.11754 2.07486 2.10051 2.07151 2.11116 1.90474 1.90243 1.98089 1.86997 1.89923 1.90341 2.08419 2.09741 2.10154 2.07621 2.10264 2.10430 2.08021 2.08214 2.12083 1.76805 -2.42088 -0.36361 -0.07667 3.01762 -2.74023 -0.73094 1.50764 -0.64220 2.56889 -0.01037 3.12283 1.20002 -2.90183 -0.81610 -2.05655 0.12478 2.21051 -0.04317 3.10056 -3.06710 0.07663 1.08414 -0.97710 -3.09982 -1.08461 3.13733 1.01461 3.12574 1.06449 -1.05823 1.00303 -1.11713 3.10562 -3.08992 1.07311 -0.98733 -1.06261 3.10042 1.03998 0.24911 -2.93869 -1.83110 1.26428 2.31765 -0.87015 -0.90506 -2.98942 1.20387 1.07762 -1.00674 -3.09664 -3.12478 1.07404 -1.01586 2.84916 0.76429 -1.34168 0.86032 -1.22455 2.95266 -1.20239 2.99593 0.88995 -1.46077 1.67179 0.65532 -2.49531 2.72353 -0.42710 -3.08095 0.03347 -0.01223 3.10220 3.07965 -0.06232 0.00365 -3.13833 -1.04658 0.99032 3.11530 2.09286 -2.15343 -0.02845 0.00947 3.14051 -3.10562 0.02542 0.00756 3.14072 -3.13365 -0.00049 3.13974 0.00190 0.00873 -3.12911 3.13493 -0.01042 0.00177 3.13962 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00044 0.00037 0.00036 0.00029 0.00015 0.00015 0.00016 0.00009 0.00008 0.00010 0.00023 0.00022 0.00024 0.00004 0.00005 0.00008 0.00001 0.00002 0.00006 -0.00004 -0.00003 0.00001 0.00025 0.00046 0.00036 0.00056 0.00027 0.00047 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00114 0.00108 0.00107 0.00110 0.00104 0.00103 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00004 -0.00007 0.00011 0.00002 0.00002 0.00009 -0.00001 -0.00002 0.00001 0.00004 0.00001 0.00002 0.00004 -0.00010 0.00000 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00005 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00003 -0.00008 -0.00003 -0.00004 -0.00002 0.00006 0.00001 0.00003 -0.00004 -0.00007 -0.00005 -0.00004 -0.00004 0.00015 0.00004 0.00001 0.00000 0.00001 -0.00006 0.00003 0.00000 0.00023 0.00003 0.00003 -0.00015 -0.00003 -0.00013 0.00002 -0.00011 0.00008 -0.00002 0.00002 0.00001 -0.00002 0.00005 -0.00004 0.00003 -0.00002 -0.00003 -0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00005 0.00003 -0.00001 -0.00002 0.00005 -0.00013 0.00008 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00004 0.00010 -0.00013 0.00008 -0.00005 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00031 0.00024 0.00025 -0.00010 -0.00031 -0.00024 -0.00035 -0.00036 0.00042 0.00042 0.00009 0.00026 0.00026 0.00023 0.00021 -0.00110 -0.00113 -0.00115 -0.00051 -0.00071 0.00088 0.00067 0.00002 0.00005 0.00007 0.00007 0.00010 0.00011 0.00009 0.00012 0.00014 0.00042 0.00043 0.00055 0.00036 0.00038 0.00049 0.00038 0.00039 0.00051 0.00112 0.00092 0.00123 0.00102 0.00112 0.00091 0.00065 0.00067 0.00070 0.00052 0.00054 0.00057 0.00070 0.00073 0.00076 -0.00033 -0.00032 -0.00030 -0.00031 -0.00030 -0.00028 -0.00039 -0.00038 -0.00036 0.00075 0.00093 0.00084 0.00102 0.00059 0.00077 0.00000 -0.00003 0.00001 -0.00003 0.00001 0.00003 0.00000 0.00002 0.00102 0.00086 0.00083 0.00123 0.00107 0.00104 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00004 -0.00003 3.44839 3.57911 3.49524 2.80684 2.65961 2.36735 2.67635 1.88193 2.35543 2.40300 2.78889 2.61679 1.93381 2.92351 2.93500 2.09739 2.93508 2.92493 2.92005 2.08038 2.08527 2.85961 2.08772 2.07999 2.08569 2.08461 2.08227 2.08455 2.08482 2.08308 2.67839 2.67799 2.88144 2.67097 2.06386 2.66390 2.06685 2.08580 2.08549 2.08546 2.65820 2.06699 2.66337 2.06684 1.71273 2.15705 1.90799 2.11787 2.05910 2.10030 1.96136 1.92294 1.88000 1.94580 1.83756 1.91279 1.81775 1.96370 1.94091 1.86152 1.89300 1.97667 1.99123 1.84668 1.86565 1.90483 1.92417 1.92972 1.96755 1.90061 1.89207 1.90759 1.89846 1.89635 2.15307 2.01292 2.11620 1.92891 1.90191 1.94367 1.89775 1.89587 1.89490 1.90941 1.92177 1.94421 1.89792 1.89272 1.89701 2.12176 1.93262 2.22877 2.18444 2.00263 2.09405 2.12276 2.13776 2.02267 2.09047 2.11755 2.07485 2.10052 2.07152 2.11115 1.90477 1.90238 1.98099 1.86984 1.89932 1.90336 2.08421 2.09740 2.10152 2.07623 2.10264 2.10429 2.08022 2.08215 2.12080 1.76836 -2.42064 -0.36336 -0.07677 3.01731 -2.74047 -0.73129 1.50728 -0.64178 2.56930 -0.01028 3.12309 1.20028 -2.90160 -0.81589 -2.05765 0.12366 2.20937 -0.04367 3.09985 -3.06621 0.07731 1.08417 -0.97705 -3.09976 -1.08454 3.13743 1.01472 3.12583 1.06461 -1.05809 1.00345 -1.11670 3.10617 -3.08955 1.07349 -0.98684 -1.06223 3.10081 1.04049 0.25023 -2.93777 -1.82987 1.26531 2.31877 -0.86924 -0.90441 -2.98875 1.20457 1.07813 -1.00620 -3.09607 -3.12408 1.07477 -1.01510 2.84883 0.76397 -1.34198 0.86001 -1.22486 2.95238 -1.20278 2.99554 0.88959 -1.46002 1.67272 0.65616 -2.49429 2.72411 -0.42633 -3.08095 0.03344 -0.01222 3.10217 3.07966 -0.06229 0.00365 -3.13831 -1.04556 0.99117 3.11613 2.09409 -2.15237 -0.02741 0.00947 3.14050 -3.10559 0.02544 0.00755 3.14075 -3.13367 -0.00048 3.13975 0.00190 0.00875 -3.12910 3.13492 -0.01041 0.00173 3.13958 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.005805 0.001408 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.262966e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 14 15 15 15 17 17 18 19 19 20 20 21 21 21 22 22 23 23 24 11 13 10 17 13 16 44 16 18 9 18 36 11 12 25 13 14 15 26 27 16 28 29 30 31 32 33 34 35 19 20 21 22 37 23 38 39 40 41 24 42 24 43 1.8248 1.894 1.8496 1.4853 1.4074 1.2527 1.4162 0.9959 1.2465 1.2716 1.4758 1.3847 1.0233 1.547 1.5532 1.1099 1.5531 1.5478 1.5452 1.1009 1.1035 1.5132 1.1048 1.1007 1.1037 1.1031 1.1019 1.1031 1.1032 1.1023 1.4173 1.4171 1.5248 1.4134 1.0921 1.4097 1.0937 1.1038 1.1036 1.1036 1.4067 1.0938 1.4094 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 10 16 9 9 18 8 8 8 11 11 12 3 3 3 13 13 14 2 2 2 9 9 26 9 9 9 16 16 28 2 2 4 10 10 10 30 30 31 10 10 10 33 33 34 5 5 6 3 3 19 7 7 8 17 17 22 17 17 23 18 18 18 39 39 40 19 19 24 20 20 24 1 1 22 2 3 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 13 17 44 18 36 36 11 12 25 12 25 25 13 14 15 14 15 15 9 26 27 26 27 27 16 28 29 28 29 29 4 10 10 30 31 32 31 32 32 33 34 35 34 35 35 6 12 12 19 20 20 8 21 21 22 37 37 23 38 38 39 40 41 40 41 41 24 42 42 24 43 43 22 23 23 98.1317 123.5911 109.32 121.3469 117.9825 120.3395 112.3802 110.1772 107.7123 111.4853 105.2829 109.597 104.1537 112.5143 111.2081 106.6593 108.4523 113.2526 114.0889 105.8066 106.8936 109.1419 110.245 110.5649 112.7193 108.8951 108.4062 109.3055 108.7753 108.6599 123.3607 115.3379 121.2448 110.5193 108.9703 111.3637 108.7341 108.6228 108.5722 109.399 110.1105 111.3971 108.7435 108.4435 108.6903 121.5686 110.733 127.6963 125.1574 114.7429 119.9811 121.6224 122.492 115.8855 119.7751 121.3262 118.8808 120.3503 118.6889 120.9608 109.1335 109.001 113.4966 107.1411 108.8181 109.0572 119.4153 120.1727 120.4092 118.9582 120.4724 120.5676 119.187 119.2978 121.5148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 11 11 17 17 17 10 10 44 44 18 18 18 36 36 36 9 9 36 36 8 8 8 12 12 12 25 25 25 8 8 8 11 11 11 25 25 25 3 3 14 14 15 15 3 3 3 13 13 13 15 15 15 3 3 3 13 13 13 14 14 14 9 9 28 28 29 29 3 3 20 20 3 3 19 19 7 7 7 8 8 8 17 17 37 37 17 17 38 38 19 19 42 42 20 20 43 2 2 2 2 2 3 3 3 3 3 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 11 11 11 13 13 10 10 10 17 17 16 16 9 9 9 9 9 9 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 9 26 27 4 10 13 14 15 19 20 6 12 11 12 25 11 12 25 7 21 7 21 2 26 27 2 26 27 2 26 27 16 28 29 16 28 29 16 28 29 2 4 2 4 2 4 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 5 6 5 6 5 6 22 37 22 37 23 38 23 38 39 40 41 39 40 41 24 42 24 42 24 43 24 43 1 23 1 23 1 22 1 101.302 -138.7063 -20.8334 -4.3929 172.8969 -157.0035 -41.8796 86.3816 -36.7954 147.1863 -0.5943 178.925 68.7562 -166.2624 -46.759 -117.8318 7.1496 126.653 -2.4733 177.6491 -175.7316 4.3908 62.1168 -55.9839 -177.6069 -62.1436 179.7557 58.1328 179.0915 60.9908 -60.6322 57.4693 -64.0069 177.9388 -177.0392 61.4847 -56.5697 -60.8829 177.641 59.5867 14.273 -168.3746 -104.9143 72.4381 132.7917 -49.8559 -51.856 -171.2811 68.9764 61.7429 -57.6822 -177.4247 -179.0367 61.5382 -58.2043 163.245 43.7908 -76.8727 49.2925 -70.1617 169.1748 -68.8918 171.654 50.9905 -83.6957 95.7866 37.5472 -142.9705 156.0467 -24.471 -176.5257 1.9179 -0.7008 177.7428 176.4511 -3.5707 0.2089 -179.8129 -59.9644 56.741 178.4935 119.9119 -123.3826 -1.6301 0.5429 179.9378 -177.9388 1.4562 0.4329 179.9499 -179.5448 -0.0278 179.8939 0.1087 0.5004 -179.2848 179.6182 -0.5968 0.1017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 353.6928999999998 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0.21566 -0.05896 1.17436 0.81407 0.75423 0.50382 0.90064 0.77831 0.94905 -0.08234 0.21721 0.16425 1.17434 0.81402 0.75135 0.61295 0.87554 0.85172 0.88074 -0.02148 0.23972 -0.00685 0.49552 0.20702 0.50225 0.18808 0.50269 0.20667 0.50478 0.25411 0.49544 0.22612 0.50731 0.24173 0.50747 0.24048 0.51226 0.23787 0.50647 0.23959 0.50811 0.24519 0.51536 0.26475 0.49692 0.19723 0.51909 0.25135 0.51227 0.21966 0.50807 0.25442 0.50416 0.23594 0.50747 0.25010 0.51358 0.23234 0.51323 0.23008 0.47282 0.15014 -4.3914 1.7187 -0.8021 4.7835 -186.6406 -149.2260 -158.9780 17.2621 16.6761 -0.8062 -21.6924 15.7222 5.9702 17.2621 16.6761 -0.8062 -162.3355 175.5976 -170.3106 48.9624 103.0653 -112.9162 45.3598 86.6380 -85.8578 1.8923 -12744.3422 -1376.1170 -4620.1824 127.8429 2330.4387 -131.5626 -196.4908 2036.7709 -210.7766 -2032.0726 -3001.5840 -988.5134 -10.4646 548.2316 42.5665 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 0 353.6928999999998 AuxInfo=1/0/N:21,14,15,22,23,19,20,12,11,18,24,9,17,16,13,10,1,8,7,5,6,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,19.1,21.1,22.1/rA:44ClSOO1OO1O1NCCCCC3CCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3;s2s9;s9;s2s4s10;s10;s10;s5s6s12;s3;s7s8;s17;s17;s18;s19;s20;s1s22s23;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s8;s19;s20;s21;s21;s21;s22;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.320713 0.000000 6.034271 2.744984 0.000000 9.439722 2.745707 3.581599 0.000000 12.019836 5.003149 6.561372 5.536639 0.000000 13.466763 5.798218 7.596737 5.408106 2.325422 0.000000 11.961877 4.359790 7.032070 6.037957 5.089195 5.512152 0.000000 11.037239 3.309195 5.714370 4.881665 2.951795 3.942968 2.319699 0.000000 11.117068 2.893512 5.394390 3.709375 3.197737 3.402560 2.825246 1.475797 0.000000 7.050697 2.879632 1.485261 2.449500 6.589846 7.177849 7.187637 5.901391 5.213013 0.000000 10.175187 1.894006 4.550716 2.928182 4.561677 4.754892 3.123863 2.511946 1.547031 4.295374 0.000000 11.151700 3.330042 5.235480 3.315198 2.410994 2.479961 4.326416 2.484278 1.553189 4.887429 2.562389 0.000000 8.317387 1.849641 2.397170 1.252733 5.534114 5.907149 5.847691 4.626967 3.758808 1.553149 2.828336 3.553341 0.000000 6.936920 3.747641 2.522356 3.064694 7.952670 8.321934 7.872362 6.955181 6.157270 1.547811 4.970862 6.030470 2.487235 0.000000 7.563049 4.037666 2.500844 2.918621 6.606232 7.107739 8.186516 6.600429 5.862390 1.545224 5.254806 5.127089 2.513809 2.582995 0.000000 12.299394 4.730026 6.503844 4.717768 1.416217 1.246451 4.863825 2.965210 2.552987 6.234466 3.917495 1.513232 5.000534 7.459539 6.264476 0.000000 4.632955 3.957255 1.407392 4.878435 7.804012 8.967973 8.103277 6.907141 6.713500 2.549465 5.812073 6.618379 3.725880 3.013778 3.347439 7.852319 0.000000 11.512200 4.056689 6.568541 5.909775 4.108553 4.985797 1.271609 1.384743 2.494339 6.863655 3.158529 3.786397 5.603622 7.764267 7.738720 4.174593 7.645523 0.000000 4.113542 5.206484 2.507363 5.587840 8.826805 9.900149 9.454355 8.190117 7.895892 3.138642 6.998450 7.635365 4.595048 3.292039 3.461881 8.839435 1.417342 9.000277 0.000000 4.109633 4.251254 2.378772 5.816134 8.176456 9.546074 7.944762 6.961418 7.019958 3.718727 6.116126 7.168642 4.586386 4.093872 4.683286 8.367412 1.417130 7.485353 2.454491 0.000000 11.715074 5.067446 7.282822 7.179107 4.564537 5.873266 2.454621 2.467015 3.855858 7.821804 4.550725 4.915254 6.723537 8.807235 8.665973 5.042629 8.214030 1.524805 9.591843 7.856958 0.000000 2.795028 6.393179 3.772263 6.970062 10.042929 11.236200 10.507046 9.333140 9.149856 4.524835 8.226248 8.961749 5.951180 4.491915 4.844937 10.145024 2.448722 10.050360 1.413411 2.827436 10.521205 0.000000 2.798828 5.641953 3.688834 7.154964 9.470433 10.920936 9.170150 8.271977 8.402922 4.946667 7.489200 8.564132 5.945056 5.113968 5.781403 9.731794 2.452393 8.716278 2.837707 1.409670 8.963235 2.457171 0.000000 1.824815 6.557582 4.210134 7.633405 10.315261 11.681453 10.365529 9.353122 9.355439 5.251180 8.421967 9.353791 6.502199 5.257154 5.828168 10.527702 2.808147 9.909653 2.435026 2.428464 10.227310 1.406657 1.409393 0.000000 12.125994 3.829317 6.397521 4.302531 3.681060 3.286168 2.650672 2.099164 1.109887 6.093941 2.128455 2.191032 4.575238 6.903297 6.732131 2.814382 7.720353 2.687672 8.887249 8.027893 4.125118 10.152447 9.406994 10.366454 0.000000 10.383375 2.436214 5.133562 3.855521 5.272931 5.504503 2.473837 2.730664 2.173062 5.024343 1.100891 3.508793 3.663168 5.512170 6.147610 4.717218 6.262702 2.858243 7.515701 6.359528 4.242721 8.649406 7.665976 8.698611 2.447541 0.000000 10.496859 2.453487 4.766420 2.320281 5.091698 4.844199 3.951282 3.458506 2.189156 4.164259 1.103477 2.796327 2.643062 4.644088 5.037190 4.194193 6.052573 4.141841 7.099423 6.546855 5.588546 8.381732 7.919306 8.723042 2.462854 1.811924 0.000000 10.207292 2.869377 4.356644 3.095769 2.513002 3.267215 4.820399 2.756554 2.178124 4.154687 2.804726 1.104757 3.031533 5.460607 4.326310 2.148427 5.712598 4.121205 6.706578 6.293393 5.075780 8.015734 7.669516 8.418245 3.095597 3.801630 3.149117 0.000000 11.423146 3.645317 5.399267 2.763744 3.312779 2.665128 4.937492 3.421692 2.168742 4.747619 2.755763 1.100666 3.377700 5.737454 4.886581 2.138571 6.806547 4.621529 7.706274 7.514369 5.875881 9.082951 8.918218 9.602616 2.498963 3.761468 2.533696 1.791662 0.000000 6.836265 3.504309 2.732425 3.429339 8.167115 8.587679 7.401431 6.771227 6.053198 2.193510 4.706456 6.206238 2.736840 1.103701 3.534723 7.689696 3.117808 7.405263 3.658271 3.858424 8.434879 4.700337 4.864184 5.200724 6.760657 5.040235 4.463936 5.711137 5.994896 0.000000 7.954159 4.198780 3.453508 2.773506 8.108393 8.166653 8.071683 7.212365 6.221379 2.173171 5.053336 6.021525 2.678231 1.103117 2.832787 7.438502 4.086939 8.057000 4.269253 5.188678 9.226087 5.464670 6.214401 6.310791 6.838965 5.643488 4.494817 5.598758 5.535719 1.793626 0.000000 6.244287 4.676937 2.874959 4.065761 8.788936 9.252663 8.882807 7.912048 7.183605 2.202835 6.030725 6.987251 3.471496 1.101892 2.843086 8.373741 2.881483 8.727483 2.688183 4.031492 9.691895 3.744825 4.807601 4.669019 7.967879 6.557660 5.740844 6.332636 6.713950 1.791382 1.790339 0.000000 8.571941 4.403346 3.428726 2.544448 6.634217 6.770215 8.299212 6.759950 5.821261 2.176429 5.261360 4.976972 2.651235 2.898798 1.103098 6.084371 4.366332 7.936864 4.458573 5.686772 8.991863 5.825518 6.811999 6.850879 6.562322 6.211379 4.839040 4.353064 4.513163 3.886684 2.711172 3.289870 0.000000 7.759534 4.046035 2.642020 3.303409 5.870457 6.597350 8.017155 6.204059 5.620331 2.185675 5.274370 4.734863 2.836492 3.527069 1.103246 5.704090 3.555930 7.414152 3.803931 4.773548 8.222005 5.142453 5.894016 6.029244 6.555777 6.220439 5.221133 3.809568 4.661960 4.357281 3.861023 3.811320 1.793346 0.000000 7.015133 4.945354 2.915269 3.917700 7.605826 8.161062 9.194158 7.632720 6.943044 2.201285 6.278224 6.220459 3.484674 2.789959 1.102313 7.324969 3.306233 8.742883 2.959432 4.716779 9.615078 4.230739 5.603734 5.387179 7.822388 7.119960 6.055003 5.390588 5.979095 3.812229 3.109129 2.603768 1.789219 1.792112 0.000000 10.892165 3.629428 5.672251 5.185426 2.271339 3.831711 3.233621 1.023319 2.154610 5.977385 3.247610 2.556568 4.850856 7.191602 6.510747 2.736890 6.831993 2.096723 8.078277 6.894691 2.614783 9.200137 8.175425 9.227205 2.887188 3.627037 4.158265 2.563534 3.632802 7.113291 7.516086 8.077509 6.742746 5.956530 7.513192 0.000000 4.958539 5.462300 2.804250 5.303393 8.819968 9.714690 9.805678 8.433594 7.986471 2.946608 7.134600 7.553003 4.491438 3.078328 2.848478 8.732685 2.193452 9.357779 1.092148 3.452491 10.052600 2.163713 3.929293 3.418213 8.945282 7.766885 7.096859 6.642073 7.497659 3.743336 3.868450 2.365634 3.755108 3.315067 2.092523 8.314780 0.000000 4.982606 3.657295 2.552159 5.667844 7.597043 9.024816 6.995008 6.131630 6.323657 3.919286 5.455031 6.648007 4.420208 4.420570 5.039955 7.826209 2.166248 6.538082 3.436347 1.093731 6.852678 3.920960 2.183982 3.429444 7.314416 5.588496 6.023351 5.839904 7.095706 4.028958 5.462296 4.608868 5.977564 5.044061 5.292584 6.105659 4.347321 0.000000 11.227285 5.152224 7.243324 7.521965 5.494690 6.864424 2.778734 3.184471 4.497183 7.917585 4.869028 5.650323 6.931757 8.802507 8.895629 5.968218 8.030411 2.155605 9.435049 7.499937 1.103769 10.256746 8.506352 9.830550 4.835745 4.398205 5.939306 5.699245 6.578383 8.322223 9.308057 9.639392 9.311928 8.512758 9.784444 3.389327 10.000064 6.444359 0.000000 12.797400 6.053552 8.353435 8.013086 5.027064 6.120661 2.757189 3.203857 4.491427 8.830142 5.311979 5.553720 7.661502 9.795970 9.647845 5.473339 9.308312 2.153747 10.684881 8.953737 1.103567 11.623183 10.050100 11.323720 4.519816 4.944122 6.281640 5.863832 6.477143 9.414881 10.157707 10.710527 9.911649 9.197897 10.623238 3.386160 11.128030 7.941985 1.775998 0.000000 11.472116 5.155786 7.100531 7.237081 4.014241 5.677900 3.369906 2.580148 4.054933 7.721463 4.892780 4.804898 6.728413 8.850195 8.422105 4.773527 8.011532 2.210145 9.348327 7.683191 1.103586 10.265429 8.770268 9.994270 4.499110 4.805218 5.937866 4.807258 5.855345 8.584828 9.318250 9.679366 8.801853 7.855016 9.344150 2.277465 9.792679 6.728861 1.795004 1.797517 0.000000 2.923354 7.351208 4.676648 7.660328 10.878988 12.009323 11.534521 10.315026 10.070330 5.234427 9.151668 9.791391 6.734079 5.086269 5.331515 10.955240 3.441976 11.079183 2.179033 3.921202 11.573582 1.093801 3.445886 2.175473 11.063446 9.616717 9.232802 8.839620 9.846877 5.408287 5.949198 4.186231 6.239524 5.674621 4.535094 10.164834 2.490800 5.014748 11.333040 12.675229 11.296237 0.000000 2.931480 6.166167 4.556532 7.953571 9.931280 11.483848 9.299144 8.564458 8.843001 5.868785 7.951232 9.140036 6.722173 6.032339 6.783851 10.271463 3.445883 8.857125 3.931416 2.178797 8.958712 3.446497 1.093724 2.179560 9.827240 8.002869 8.476759 8.278885 9.575872 5.653284 7.128715 5.792679 7.808121 6.847377 6.666887 8.476168 5.022919 2.526999 8.387160 10.017982 8.791356 4.346441 0.000000 12.886543 5.995242 7.514594 6.442642 0.995878 2.401371 5.698540 3.723551 4.039165 7.539820 5.474572 3.278795 6.501071 8.914105 7.468080 1.982592 8.736728 4.722771 9.730873 9.099592 5.010592 10.932605 10.368228 11.205377 4.350563 6.139861 5.975575 3.470277 4.072546 9.152620 9.043213 9.738499 7.458577 6.689908 8.446418 3.044072 9.703054 8.520180 6.006053 5.299521 4.405605 11.749951 10.809589 0.000000 0.3366242 0.0775993 0.0704199 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= 271 274 275 275 276 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 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 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 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= 18528 NPrTT= 92368 LenC2= 14653 LenP2D= 43895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 7.35D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 267 267 268 268 268 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1908.61872032601 -1908.41129112928 0.207429196731 -1908.96705897080 -0.555767841516 -1908.94419279316 0.022866177639 -1909.13517498811 -0.190982194948 -1909.20166054517 -0.066485557062 -1909.20320477591 -0.001544230740 -1909.20386028121 -0.000655505302 -1909.20393283720 -0.000072555985 -1909.20393585052 -0.000003013319 -1909.20409630393 -0.000160453412 -1909.20410048177 -0.000004177838 -1909.20409815058 0.000002331184 -1909.20410160325 -0.000003452663 -1909.20410173337 -0.000000130126 -1909.20410173629 -0.000000002921 -1909.20410173665 -0.000000000352 -1909.20410173676 -0.000000000116 -1909.20410173687 -0.000000000111 -1909.20410174 19 1.903382461831e+03 -9.245568368421e+03 3.057927056837e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. -1.72771143e+00 6.76173552e-01 -3.15571901e-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 17 16 8 8 8 8 8 7 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 -0.033460645 0.011154638 0.032534309 0.000745801 0.002037108 0.038987123 -0.005010875 0.002851830 -0.003144709 0.021598689 -0.022110349 -0.080012635 -0.019708047 0.024872028 0.000077520 0.064112721 -0.025248365 -0.016111216 0.048621916 -0.051483722 -0.001215993 0.008711492 -0.005430410 -0.003614477 0.015969374 -0.000222528 -0.003144481 0.009042234 0.003050486 -0.001780416 0.022758220 -0.020670164 -0.007209685 -0.011612077 -0.011194416 -0.002483510 -0.028811690 0.015194842 0.052838662 -0.008497825 -0.014483086 -0.000201988 -0.005970257 0.007470244 -0.013922840 -0.046027655 0.018731518 0.010605110 0.009023168 0.001412415 0.008826668 -0.047844829 0.040156772 -0.011151459 -0.003735383 -0.001018750 -0.005034205 -0.000242062 -0.000116084 -0.002282790 0.006791580 0.008781975 0.014810546 -0.005631542 -0.000078200 -0.003519682 0.000829930 0.001388084 0.008117302 0.017602422 -0.005464595 -0.015265981 -0.015110392 0.005815785 0.005304447 -0.003658896 0.005646114 -0.002702020 -0.001985148 0.003849181 0.000160341 0.007212279 -0.000939661 -0.000325170 0.006450929 0.003521863 0.005468759 0.003584900 -0.000073322 0.001383658 0.002212544 0.000742435 -0.003639372 -0.002915776 0.001997201 -0.000245037 0.001654938 -0.002810177 -0.001496138 0.003301981 0.001268348 0.001521678 -0.000363639 -0.001017196 -0.002401793 -0.002294690 0.004750927 0.001882861 -0.002648668 0.000200508 0.001782462 0.002502092 -0.000577389 -0.000507990 -0.005842139 -0.000521173 0.000858037 -0.000484935 -0.002020759 -0.001987343 -0.001399538 0.003527979 -0.003454472 -0.002137145 0.000354016 0.000020775 -0.000221235 0.000287416 0.002044626 0.002887878 -0.003583367 -0.000369484 0.080012635 0.016740074 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1909.24078315557 -1909.24080836873 -0.000025213163 -1909.24080826578 0.000000102948 -1909.24080843650 -0.000000170720 -1909.24080849043 -0.000000053928 -1909.24080849677 -0.000000006341 -1909.24080849723 -0.000000000464 -1909.24080849724 -0.000000000010 -1909.24080849725 -0.000000000005 -1909.24080850 9 1.901904837026e+03 -9.112256123685e+03 2.992163005384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 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 V V V V V V V V V V V V V V V V V V V V V V V -100.705793 -88.111116 -18.828981 -18.803979 -18.789839 -18.784927 -18.732397 -14.031217 -10.055760 -10.023638 -10.006398 -10.004626 -9.984423 -9.971552 -9.971353 -9.933913 -9.932631 -9.932038 -9.930378 -9.929361 -9.924092 -9.913739 -9.911111 -9.905274 -9.184799 -7.711693 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0.00028 0.00033 0.00093 -0.02879 -0.00146 -0.00178 0.00589 -0.01018 -0.01538 -0.00038 -0.03518 -0.00182 -0.01577 -0.00109 -0.01223 -0.01613 -0.00610 0.02986 -0.06714 0.00202 0.00113 -0.00092 -0.01029 0.00224 0.00430 0.00128 0.00014 -0.00542 -0.00032 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97454 1.01048 1.08736 0.92822 1.79133 1.80229 1.79395 0.22819 0.22792 0.22800 0.77799 0.91126 0.81122 0.74541 0.97790 0.79545 0.74111 1.22723 0.97930 1.00648 1.08727 0.87341 1.79031 1.80507 1.79813 0.21206 0.20994 0.21091 0.59603 0.78159 0.69402 0.36427 0.80212 0.58699 1.13228 0.85942 0.93581 0.91802 1.14206 1.21660 1.08277 0.35925 0.41999 0.26452 1.13254 0.85912 0.97568 0.86939 1.27295 1.02188 1.07464 0.38642 0.34298 0.24557 1.13238 0.85939 0.95293 0.89041 1.20920 1.02271 1.20987 0.44945 0.25237 0.46292 1.13256 0.85913 0.98036 0.85002 1.05736 1.27443 1.03926 0.31063 0.44282 0.26357 1.13251 0.85922 0.97056 0.86483 1.11174 1.05244 1.21567 0.39669 0.24504 0.43509 1.15918 0.83112 0.82656 0.71300 1.09988 0.98752 1.02156 0.35259 0.19021 0.21713 1.17439 0.81414 0.73531 0.54286 0.91916 0.84405 0.81373 0.13076 0.03197 0.01282 1.17455 0.81383 0.74839 0.49419 0.87506 0.84026 0.76680 0.00456 0.00382 -0.01516 1.17434 0.81411 0.71529 0.81091 0.79999 0.89638 0.94735 0.11939 0.17124 0.27166 1.17420 0.81414 0.72465 0.67077 0.89852 0.90305 0.90426 0.10013 0.14297 0.15987 1.17475 0.81368 0.78776 0.56929 0.89341 0.70788 0.82741 0.09418 0.20955 0.10916 1.17421 0.81427 0.72369 0.71708 0.92298 0.85460 0.94379 0.20615 0.13257 0.22693 1.17423 0.81428 0.72527 0.70980 0.91852 0.92040 0.88066 0.20049 0.20475 0.15227 1.17472 0.81384 0.81057 0.26168 0.80156 0.80721 0.79928 0.14040 0.10012 0.10515 1.17446 0.81405 0.77532 0.30343 0.83517 0.82185 0.87292 -0.02913 0.18315 -0.14405 1.17458 0.81422 0.79629 0.22586 0.76586 0.87742 0.82717 0.12290 0.03108 0.09741 1.17433 0.81412 0.75092 0.51141 0.89761 0.79810 0.93690 0.01314 0.26975 0.15833 1.17437 0.81409 0.75247 0.55245 0.94747 0.78004 0.89374 0.16778 0.23704 0.04588 1.17419 0.81433 0.72602 0.71551 0.93504 0.88945 0.91363 0.23142 0.16940 0.20850 1.17438 0.81408 0.75226 0.53463 0.94818 0.77263 0.89435 0.16974 0.22209 -0.07032 1.17439 0.81411 0.75496 0.51694 0.89471 0.77115 0.94806 -0.08816 0.23005 0.16404 1.17448 0.81403 0.74814 0.65054 0.83791 0.84077 0.86024 -0.03422 0.24768 -0.01955 0.50904 0.20705 0.50367 0.16703 0.50294 0.20145 0.50540 0.24529 0.50462 0.22824 0.50694 0.24653 0.50615 0.24277 0.51038 0.23840 0.50502 0.24301 0.50730 0.25041 0.51277 0.27191 0.48629 0.17191 0.51609 0.24606 0.50988 0.22537 0.50385 0.24235 0.50379 0.24314 0.51043 0.27498 0.51145 0.23371 0.51107 0.23096 0.47117 0.14250 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 Cl S O O O O O N 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 -0.059359 0.233735 -0.330714 -0.181168 -0.441627 -0.210125 -0.283797 -0.398747 -0.019182 0.293699 -0.720660 -0.492552 -0.187058 -0.716277 -0.700665 0.185471 0.392832 0.267200 -0.324611 -0.365334 -0.777494 -0.212025 -0.180245 -0.119998 0.283913 0.329307 0.295605 0.249311 0.267133 0.246531 0.251083 0.251222 0.251968 0.242293 0.215312 0.341803 0.237849 0.264751 0.253803 0.253071 0.214596 0.254847 0.257972 0.386330 0.00000 -7.46626890e-01 1.01823208e+00 -4.28387119e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8977 2.5881 -1.0889 3.3890 -173.0735 -151.4094 -168.7999 24.1539 18.9933 1.2977 -8.6459 13.0182 -4.3723 24.1539 18.9933 1.2977 44.6735 182.4524 -137.9249 61.8651 137.4899 -140.4231 26.1603 74.1019 -88.6881 12.9211 -14186.0255 -1315.3712 -4797.9826 244.5896 2728.5848 -228.5648 -93.1266 2499.1079 -2.5765 -2396.4846 -3576.7877 -1006.5141 93.7311 614.3504 -81.5993 0 -1909.2408085 5.284E-9 9.931E-6 -6.4280195,9.6787304,-3.2507109,17.9578375,14.1210318,0.9648221 C01 [X(C16H20Cl1N1O5S1)] -0.7466269 1.0182321 -0.4283871 @ 0.000001529 0.000006530 0.000000649 -0.000010540 -0.000006060 -0.000000384 0.000011370 0.000019643 0.000009521 0.000008682 -0.000009733 -0.000013577 0.000001309 0.000014762 0.000007579 -0.000002017 -0.000004076 -0.000002279 0.000016699 -0.000004554 0.000004896 -0.000015525 -0.000002708 0.000014206 -0.000004633 -0.000003216 -0.000033845 -0.000012874 -0.000016383 -0.000018026 -0.000007815 -0.000001830 0.000002209 0.000044834 -0.000018210 0.000041710 0.000011699 -0.000001561 0.000016097 0.000000338 0.000009136 0.000010859 -0.000004797 0.000002868 0.000003356 0.000000441 -0.000016162 -0.000018464 -0.000004654 0.000002604 0.000004388 -0.000022547 0.000011480 -0.000000006 0.000003234 0.000002643 -0.000001891 0.000001809 0.000003130 0.000000396 -0.000025044 -0.000017788 0.000006022 0.000001973 0.000004185 -0.000000184 0.000002237 0.000002521 -0.000001207 -0.000008636 0.000007303 0.000008679 -0.000001611 0.000001799 -0.000003844 -0.000000517 0.000001679 0.000000463 -0.000001629 -0.000003755 0.000002585 -0.000004666 0.000004581 -0.000011639 -0.000013186 -0.000005103 -0.000006048 -0.000000571 0.000001864 0.000004112 0.000000516 -0.000005663 0.000001599 0.000000811 -0.000000516 -0.000004066 -0.000000104 0.000000340 -0.000000463 -0.000000554 -0.000003228 0.000000410 -0.000004708 -0.000000008 0.000006601 0.000003639 0.000004994 -0.000009272 -0.000000136 0.000001914 -0.000002545 0.000000258 0.000004100 0.000000055 0.000012860 0.000001930 -0.000006850 0.000013688 0.000003701 -0.000001934 0.000011940 0.000001223 -0.000006788 -0.000000476 0.000004206 0.000001300 0.000000208 0.000007052 0.000001198 -0.000002837 -0.000005635 -0.000005576 353.6928999999998 AuxInfo=1/0/N:21,14,15,22,23,19,20,12,11,18,24,9,17,16,13,10,1,8,7,5,6,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,19.1,21.1,22.1/rA:44ClSOO1OO1O1NCCCCC3CCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3;s2s9;s9;s2s4s10;s10;s10;s5s6s12;s3;s7s8;s17;s17;s18;s19;s20;s1s22s23;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s8;s19;s20;s21;s21;s21;s22;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000208927 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H20ClNO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 353.6928999999998 0 1 AuxInfo=1/0/N:21,14,15,22,23,19,20,12,11,18,24,9,17,16,13,10,1,8,7,5,6,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,19.1,21.1,22.1/rA:44ClSOO1OO1O1NCCCCC3CCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3;s2s9;s9;s2s4s10;s10;s10;s5s6s12;s3;s7s8;s17;s17;s18;s19;s20;s1s22s23;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s8;s19;s20;s21;s21;s21;s22;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3399.inp" -scrdir="/scratch/" chk=000208927-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 000208927 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 35 32 16 16 16 16 16 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 2 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 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| 0.000296 0.000066 0.105477 0.025957 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.317944e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2308.9474795309 296 680 296 98 98 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 0 353.6928999999998 AuxInfo=1/0/N:21,14,15,22,23,19,20,12,11,18,24,9,17,16,13,10,1,8,7,5,6,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,19.1,21.1,22.1/rA:44ClSOO1OO1O1NCCCCC3CCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3;s2s9;s9;s2s4s10;s10;s10;s5s6s12;s3;s7s8;s17;s17;s18;s19;s20;s1s22s23;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s8;s19;s20;s21;s21;s21;s22;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.320713 0.000000 6.034270 2.744984 0.000000 9.439721 2.745707 3.581599 0.000000 12.019836 5.003149 6.561373 5.536639 0.000000 13.466763 5.798218 7.596738 5.408106 2.325422 0.000000 11.961877 4.359790 7.032070 6.037957 5.089195 5.512152 0.000000 11.037238 3.309194 5.714370 4.881665 2.951795 3.942968 2.319699 0.000000 11.117068 2.893512 5.394390 3.709376 3.197737 3.402559 2.825246 1.475797 0.000000 7.050697 2.879632 1.485260 2.449500 6.589845 7.177848 7.187637 5.901390 5.213013 0.000000 10.175187 1.894005 4.550717 2.928183 4.561677 4.754893 3.123863 2.511946 1.547031 4.295374 0.000000 11.151700 3.330042 5.235481 3.315198 2.410994 2.479961 4.326415 2.484278 1.553189 4.887428 2.562389 0.000000 8.317387 1.849642 2.397171 1.252733 5.534113 5.907149 5.847691 4.626967 3.758808 1.553149 2.828336 3.553341 0.000000 6.936919 3.747641 2.522355 3.064694 7.952670 8.321934 7.872362 6.955181 6.157270 1.547811 4.970862 6.030470 2.487235 0.000000 7.563049 4.037667 2.500844 2.918620 6.606232 7.107740 8.186516 6.600429 5.862391 1.545224 5.254807 5.127090 2.513810 2.582995 0.000000 12.299394 4.730027 6.503845 4.717768 1.416217 1.246450 4.863825 2.965210 2.552987 6.234466 3.917495 1.513232 5.000534 7.459539 6.264476 0.000000 4.632955 3.957255 1.407392 4.878435 7.804012 8.967973 8.103276 6.907140 6.713500 2.549465 5.812073 6.618379 3.725880 3.013777 3.347439 7.852320 0.000000 11.512200 4.056689 6.568541 5.909775 4.108553 4.985797 1.271610 1.384743 2.494339 6.863655 3.158528 3.786397 5.603622 7.764267 7.738721 4.174593 7.645523 0.000000 4.113542 5.206485 2.507363 5.587840 8.826805 9.900149 9.454355 8.190117 7.895892 3.138642 6.998450 7.635365 4.595048 3.292039 3.461881 8.839435 1.417343 9.000278 0.000000 4.109633 4.251254 2.378771 5.816134 8.176455 9.546073 7.944762 6.961417 7.019958 3.718726 6.116126 7.168642 4.586386 4.093871 4.683286 8.367412 1.417129 7.485353 2.454491 0.000000 11.715074 5.067446 7.282822 7.179108 4.564538 5.873266 2.454622 2.467015 3.855858 7.821804 4.550725 4.915253 6.723537 8.807235 8.665974 5.042629 8.214029 1.524806 9.591843 7.856957 0.000000 2.795028 6.393179 3.772263 6.970061 10.042929 11.236200 10.507046 9.333139 9.149856 4.524835 8.226249 8.961749 5.951180 4.491914 4.844937 10.145024 2.448722 10.050360 1.413411 2.827437 10.521205 0.000000 2.798827 5.641954 3.688834 7.154964 9.470434 10.920937 9.170151 8.271977 8.402923 4.946668 7.489201 8.564133 5.945057 5.113968 5.781404 9.731795 2.452393 8.716278 2.837708 1.409671 8.963236 2.457171 0.000000 1.824815 6.557583 4.210134 7.633405 10.315261 11.681453 10.365529 9.353122 9.355439 5.251180 8.421968 9.353792 6.502200 5.257155 5.828168 10.527703 2.808147 9.909654 2.435027 2.428465 10.227310 1.406657 1.409393 0.000000 12.125993 3.829316 6.397521 4.302531 3.681059 3.286168 2.650672 2.099165 1.109887 6.093940 2.128454 2.191032 4.575237 6.903297 6.732131 2.814382 7.720352 2.687672 8.887249 8.027893 4.125118 10.152447 9.406995 10.366455 0.000000 10.383375 2.436213 5.133562 3.855521 5.272931 5.504503 2.473837 2.730664 2.173062 5.024342 1.100891 3.508793 3.663168 5.512169 6.147610 4.717218 6.262701 2.858243 7.515700 6.359527 4.242721 8.649405 7.665976 8.698611 2.447541 0.000000 10.496859 2.453487 4.766420 2.320281 5.091697 4.844199 3.951282 3.458507 2.189157 4.164259 1.103477 2.796327 2.643062 4.644088 5.037190 4.194193 6.052573 4.141841 7.099424 6.546855 5.588546 8.381732 7.919307 8.723042 2.462854 1.811924 0.000000 10.207291 2.869377 4.356644 3.095769 2.513002 3.267216 4.820399 2.756554 2.178124 4.154686 2.804726 1.104758 3.031533 5.460606 4.326311 2.148428 5.712597 4.121205 6.706578 6.293392 5.075779 8.015734 7.669516 8.418245 3.095597 3.801629 3.149116 0.000000 11.423146 3.645317 5.399267 2.763745 3.312778 2.665127 4.937492 3.421693 2.168742 4.747619 2.755764 1.100666 3.377700 5.737455 4.886581 2.138570 6.806547 4.621529 7.706274 7.514368 5.875881 9.082951 8.918219 9.602617 2.498964 3.761468 2.533696 1.791662 0.000000 6.836264 3.504310 2.732425 3.429340 8.167115 8.587680 7.401431 6.771228 6.053199 2.193511 4.706456 6.206238 2.736841 1.103701 3.534724 7.689697 3.117807 7.405264 3.658271 3.858424 8.434879 4.700337 4.864184 5.200725 6.760657 5.040235 4.463937 5.711137 5.994897 0.000000 7.954159 4.198781 3.453508 2.773506 8.108393 8.166653 8.071683 7.212366 6.221379 2.173171 5.053337 6.021525 2.678231 1.103117 2.832787 7.438503 4.086939 8.057000 4.269253 5.188678 9.226087 5.464670 6.214402 6.310791 6.838966 5.643488 4.494818 5.598758 5.535720 1.793627 0.000000 6.244287 4.676937 2.874958 4.065760 8.788935 9.252663 8.882806 7.912047 7.183605 2.202835 6.030725 6.987251 3.471496 1.101891 2.843086 8.373741 2.881482 8.727483 2.688182 4.031491 9.691895 3.744825 4.807601 4.669020 7.967878 6.557659 5.740844 6.332635 6.713950 1.791381 1.790339 0.000000 8.571941 4.403346 3.428726 2.544447 6.634217 6.770215 8.299212 6.759950 5.821261 2.176429 5.261360 4.976973 2.651235 2.898798 1.103098 6.084372 4.366332 7.936864 4.458573 5.686772 8.991863 5.825518 6.812000 6.850879 6.562322 6.211378 4.839040 4.353064 4.513163 3.886685 2.711171 3.289869 0.000000 7.759534 4.046036 2.642021 3.303408 5.870456 6.597350 8.017155 6.204058 5.620331 2.185675 5.274370 4.734863 2.836493 3.527069 1.103247 5.704089 3.555930 7.414152 3.803931 4.773547 8.222004 5.142453 5.894016 6.029244 6.555777 6.220439 5.221133 3.809568 4.661960 4.357282 3.861024 3.811321 1.793347 0.000000 7.015132 4.945354 2.915269 3.917699 7.605826 8.161062 9.194158 7.632720 6.943045 2.201285 6.278224 6.220459 3.484674 2.789959 1.102313 7.324969 3.306233 8.742883 2.959431 4.716778 9.615078 4.230738 5.603734 5.387179 7.822388 7.119960 6.055003 5.390588 5.979096 3.812229 3.109129 2.603767 1.789219 1.792113 0.000000 10.892164 3.629428 5.672251 5.185426 2.271340 3.831712 3.233621 1.023318 2.154610 5.977384 3.247609 2.556568 4.850855 7.191601 6.510747 2.736890 6.831993 2.096723 8.078277 6.894691 2.614783 9.200136 8.175425 9.227205 2.887188 3.627037 4.158265 2.563534 3.632802 7.113292 7.516085 8.077508 6.742746 5.956530 7.513192 0.000000 4.958538 5.462301 2.804250 5.303393 8.819968 9.714690 9.805678 8.433594 7.986471 2.946608 7.134600 7.553003 4.491439 3.078328 2.848478 8.732686 2.193452 9.357779 1.092147 3.452491 10.052600 2.163713 3.929294 3.418213 8.945282 7.766884 7.096859 6.642073 7.497659 3.743335 3.868450 2.365634 3.755107 3.315067 2.092522 8.314780 0.000000 4.982606 3.657296 2.552160 5.667844 7.597043 9.024816 6.995008 6.131630 6.323658 3.919286 5.455031 6.648007 4.420209 4.420570 5.039956 7.826209 2.166248 6.538082 3.436348 1.093731 6.852678 3.920960 2.183983 3.429444 7.314416 5.588496 6.023352 5.839903 7.095707 4.028959 5.462296 4.608868 5.977564 5.044061 5.292584 6.105659 4.347321 0.000000 11.227285 5.152223 7.243324 7.521965 5.494690 6.864424 2.778734 3.184470 4.497182 7.917585 4.869027 5.650322 6.931757 8.802507 8.895629 5.968218 8.030410 2.155605 9.435049 7.499937 1.103769 10.256746 8.506352 9.830550 4.835744 4.398205 5.939305 5.699245 6.578383 8.322223 9.308057 9.639392 9.311928 8.512758 9.784444 3.389327 10.000064 6.444359 0.000000 12.797400 6.053552 8.353435 8.013086 5.027064 6.120661 2.757190 3.203856 4.491427 8.830141 5.311978 5.553719 7.661502 9.795969 9.647845 5.473339 9.308311 2.153747 10.684880 8.953736 1.103566 11.623183 10.050100 11.323720 4.519816 4.944122 6.281640 5.863831 6.477142 9.414881 10.157707 10.710526 9.911648 9.197896 10.623238 3.386160 11.128029 7.941985 1.775997 0.000000 11.472116 5.155786 7.100531 7.237081 4.014241 5.677900 3.369907 2.580148 4.054932 7.721463 4.892780 4.804898 6.728413 8.850195 8.422106 4.773527 8.011532 2.210146 9.348327 7.683190 1.103585 10.265429 8.770269 9.994271 4.499110 4.805218 5.937866 4.807258 5.855345 8.584829 9.318250 9.679366 8.801853 7.855016 9.344150 2.277464 9.792679 6.728861 1.795005 1.797516 0.000000 2.923354 7.351208 4.676647 7.660327 10.878988 12.009323 11.534520 10.315025 10.070330 5.234427 9.151668 9.791391 6.734079 5.086269 5.331515 10.955240 3.441976 11.079183 2.179033 3.921202 11.573581 1.093801 3.445885 2.175473 11.063446 9.616716 9.232802 8.839619 9.846877 5.408287 5.949198 4.186230 6.239524 5.674621 4.535094 10.164834 2.490800 5.014748 11.333040 12.675229 11.296237 0.000000 2.931479 6.166168 4.556532 7.953571 9.931281 11.483849 9.299144 8.564458 8.843001 5.868786 7.951233 9.140036 6.722174 6.032339 6.783852 10.271464 3.445883 8.857126 3.931417 2.178798 8.958712 3.446497 1.093723 2.179559 9.827240 8.002869 8.476760 8.278885 9.575873 5.653284 7.128715 5.792679 7.808121 6.847377 6.666886 8.476168 5.022919 2.526999 8.387161 10.017982 8.791356 4.346441 0.000000 12.886543 5.995242 7.514595 6.442642 0.995878 2.401371 5.698541 3.723551 4.039165 7.539820 5.474572 3.278795 6.501071 8.914105 7.468081 1.982592 8.736728 4.722771 9.730873 9.099591 5.010592 10.932605 10.368229 11.205377 4.350564 6.139861 5.975575 3.470278 4.072546 9.152621 9.043213 9.738498 7.458577 6.689908 8.446418 3.044073 9.703054 8.520180 6.006053 5.299521 4.405605 11.749951 10.809590 0.000000 C16H20ClNO5S 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 0 353.6928999999998 AuxInfo=1/0/N:21,14,15,22,23,19,20,12,11,18,24,9,17,16,13,10,1,8,7,5,6,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,19.1,21.1,22.1/rA:44ClSOO1OO1O1NCCCCC3CCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3;s2s9;s9;s2s4s10;s10;s10;s5s6s12;s3;s7s8;s17;s17;s18;s19;s20;s1s22s23;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s8;s19;s20;s21;s21;s21;s22;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3366242 0.0775993 0.0704199 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= 18528 NPrTT= 92368 LenC2= 14653 LenP2D= 43895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 7.35D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 268 268 268 268 268 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1908.65184437000 -1908.20518478412 0.446659585885 -1908.95849277077 -0.753307986656 -1908.94501536993 0.013477400846 -1909.16225198473 -0.217236614805 -1909.23521048617 -0.072958501436 -1909.23946626560 -0.004255779429 -1909.24042038259 -0.000954116996 -1909.24059276044 -0.000172377844 -1909.24060121244 -0.000008452003 -1909.24080043327 -0.000199220832 -1909.24079951989 0.000000913381 -1909.24080111340 -0.000001593515 -1909.24080572265 -0.000004609243 -1909.24080633915 -0.000000616503 -1909.24080635016 -0.000000011012 -1909.24080635223 -0.000000002066 -1909.24080635226 -0.000000000027 -1909.24080635225 0.000000000001 -1909.24080635 19 1.901905053681e+03 -9.112256619213e+03 2.992163279649e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 939524096 MDV= 939343123 LenX= 939343123 LenY= 939255066 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= 939523356 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= 670000000 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= 1.94D-14 1.00D-09 XBig12= 4.29D+02 1.05D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 2.52D+02 3.61D+00. 132 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 6.80D-01 1.58D-01. 132 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 7.11D-04 3.86D-03. 99 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 1.35D-07 4.05D-05. 14 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 1.41D-11 2.63D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 2.51D-15 5.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 644 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.694 9.904 233.366 12.245 0.013 153.568 462.863 33.510 466.965 45.457 1.885 267.055 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5610.100S 2017-11-12T23:21:14.000+01:00 -100.70578 -88.11115 -18.82897 -18.80398 -18.78984 -18.78493 -18.73239 -14.03120 -10.05575 -10.02365 -10.00640 -10.00462 -9.98441 -9.97155 -9.97135 -9.93393 -9.93263 -9.93203 -9.93037 -9.92935 -9.92408 -9.91373 -9.91111 -9.90527 -9.18479 -7.71172 -7.01057 -6.99676 -6.99652 -5.73404 -5.72903 -5.72307 -1.03192 -0.99199 -0.97822 -0.95382 -0.94723 -0.85434 -0.81601 -0.77380 -0.75548 -0.74698 -0.71967 -0.70169 -0.67905 -0.67179 -0.65375 -0.65030 -0.60363 -0.58214 -0.57521 -0.56093 -0.54785 -0.53195 -0.50631 -0.47697 -0.47012 -0.46386 -0.45140 -0.44110 -0.43353 -0.43055 -0.42612 -0.42472 -0.41722 -0.41080 -0.40745 -0.39941 -0.39824 -0.38970 -0.38535 -0.38372 -0.37741 -0.37562 -0.36190 -0.35893 -0.35441 -0.35051 -0.34982 -0.34745 -0.33981 -0.33876 -0.33509 -0.33158 -0.31868 -0.31463 -0.30273 -0.29482 -0.28652 -0.27217 -0.26585 -0.24933 -0.24872 -0.23792 -0.23665 -0.22307 -0.20800 -0.20358 -0.08482 -0.07076 -0.05986 -0.04854 -0.02634 -0.01859 -0.00059 0.00200 0.02048 0.04609 0.06727 0.07382 0.07720 0.09083 0.09730 0.09959 0.10387 0.10609 0.11118 0.11296 0.11811 0.12424 0.12756 0.13255 0.13741 0.14531 0.14595 0.14857 0.15462 0.15930 0.16526 0.16647 0.17064 0.17131 0.17618 0.17949 0.18107 0.19153 0.20011 0.20531 0.21410 0.22253 0.22613 0.22989 0.24477 0.24709 0.25168 0.25687 0.26503 0.27048 0.27388 0.28482 0.28745 0.29278 0.30243 0.30710 0.31503 0.32151 0.32557 0.32905 0.33518 0.33980 0.34114 0.34806 0.35529 0.36440 0.36537 0.37344 0.37919 0.38014 0.38615 0.39012 0.39682 0.39812 0.40489 0.40761 0.41096 0.41880 0.43189 0.43525 0.44122 0.45469 0.45573 0.46920 0.48500 0.48721 0.49333 0.49662 0.50405 0.51357 0.52022 0.53520 0.55631 0.56976 0.57806 0.58712 0.59863 0.60376 0.61068 0.61788 0.62326 0.63055 0.64507 0.66082 0.67014 0.67538 0.68328 0.68709 0.70908 0.72477 0.74176 0.74583 0.76612 0.77726 0.78251 0.78742 0.79435 0.80699 0.81371 0.84278 0.84630 0.86017 0.86998 0.87646 0.88841 0.90719 0.91147 0.92512 0.93110 0.95512 0.96045 0.96720 0.97265 1.00995 1.02385 1.02704 1.03337 1.04584 1.06133 1.06225 1.06914 1.07634 1.12134 1.12244 1.12932 1.15129 1.15603 1.16368 1.17237 1.18217 1.19037 1.21616 1.23128 1.23712 1.25886 1.28397 1.29510 1.33720 1.34808 1.44274 1.45304 1.58521 1.66614 1.67727 1.69062 1.80020 5.13454 5.14674 5.26348 5.87222 5.90317 5.90696 7.45111 8.79820 22.25339 22.37015 22.39728 22.40890 22.49412 22.53825 22.55240 22.58799 22.59685 22.60512 22.60755 22.61368 22.62330 22.63278 22.67260 22.75422 31.48306 41.42964 41.50798 41.52797 41.55212 41.56739 191.70282 217.69936 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 Cl S O O O O O N 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 -0.059329 0.234011 -0.330789 -0.181140 -0.441669 -0.210180 -0.283825 -0.398653 -0.019207 0.293429 -0.721144 -0.492484 -0.187121 -0.716119 -0.700575 0.185593 0.393305 0.267292 -0.324677 -0.365460 -0.777456 -0.212025 -0.180350 -0.120036 0.283917 0.329435 0.295720 0.249324 0.267132 0.246483 0.251063 0.251178 0.251939 0.242278 0.215291 0.341757 0.237838 0.264724 0.253775 0.253050 0.214591 0.254822 0.257987 0.386305 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 21 22 23 24 Cl S O O O O O N C C C C C C C C C C C C C C C C -0.059329 0.234011 -0.330789 -0.181140 -0.055365 -0.210180 -0.283825 -0.056896 0.264710 0.293429 -0.095989 0.023972 -0.187121 0.032605 0.008933 0.185593 0.393305 0.267292 -0.086839 -0.100736 -0.056040 0.042797 0.077637 -0.120036 0.00000 4.90096551e-01 -4.09766687e-01 1.17029545e+00 2.96693569e+02 9.90401425e+00 2.33366208e+02 1.22451489e+01 1.30570264e-02 1.53568144e+02 -7.6213 -5.9962 -0.0013 -0.0010 0.0008 1.1547 5.7813 13.1182 22.9977 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 3.9200 12.2833 22.9205 28.3403 34.0654 46.6829 54.5209 64.8559 72.7219 74.7513 80.3910 92.2410 127.9947 134.9354 143.8880 165.5017 184.1343 198.8706 221.5282 226.7478 231.8536 258.6816 277.6766 301.5038 313.5551 318.9963 340.2725 370.7991 403.4903 409.2250 412.7838 415.3698 427.5574 435.5385 490.3261 501.8224 519.6536 542.0880 563.2747 588.7112 606.3095 609.1256 621.1877 636.2374 647.4505 655.0327 674.2819 700.6502 701.7537 744.2488 805.3027 826.7876 831.9533 834.9327 860.8423 892.7878 914.9803 927.9492 932.6077 936.2887 954.5345 967.0039 976.0503 992.2811 994.1001 1000.6876 1039.3466 1043.8623 1070.7306 1081.6801 1104.2639 1133.6217 1157.4371 1168.2729 1175.9483 1189.5650 1209.6141 1211.7527 1218.7468 1264.8437 1275.3579 1284.9610 1290.6789 1306.2162 1325.7865 1353.7754 1362.7492 1377.0038 1388.1371 1392.6801 1399.4034 1421.4397 1450.3505 1450.8402 1457.5732 1462.0730 1466.2992 1467.1391 1473.0176 1482.2644 1493.0377 1581.6105 1597.5141 1602.6539 1611.1642 1683.8531 2982.3079 2997.2509 3001.4598 3003.5714 3025.2773 3034.8140 3098.1621 3101.4341 3104.2892 3106.9123 3108.6782 3110.9959 3115.2302 3120.7584 3160.4058 3161.7024 3179.2210 3186.2969 3512.1405 3525.0755 6.8535 5.8073 5.2839 5.0096 9.6912 4.8015 5.7755 6.4467 3.7663 2.2942 2.0693 3.4325 4.9435 6.5623 6.1695 4.0893 1.4405 5.0684 1.2148 3.0181 5.3632 3.0411 3.6750 4.5350 3.4592 4.4348 4.7940 2.9459 4.3891 3.6042 5.0965 3.8973 2.2456 3.6000 3.4767 5.1197 3.5143 1.7688 2.2985 3.3378 5.2844 2.0724 1.9957 7.5816 5.1497 5.6691 4.1251 3.6779 3.6423 4.2893 1.2955 1.6121 3.6977 4.0703 2.6320 2.1351 3.2862 1.5079 1.3745 4.7837 1.3564 2.5655 2.4422 3.7980 1.6619 1.3013 2.0134 1.6860 2.6149 2.1935 1.3073 2.3519 2.3794 1.3616 2.5722 1.4271 1.2269 4.0499 2.5762 1.3328 1.8273 1.2586 1.6152 1.3943 1.6485 1.2915 5.8738 1.1958 1.2304 1.3596 2.8035 1.0932 1.0660 1.0986 1.0942 1.0641 1.1067 1.9738 1.0557 1.0998 1.8296 7.6391 6.7337 9.8918 5.6008 8.5922 1.0832 1.0359 1.0347 1.0352 1.0625 1.0589 1.0982 1.1006 1.1008 1.1002 1.1007 1.0996 1.1004 1.1057 1.0887 1.0893 1.0972 1.0956 1.0642 1.0790 0.0001 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