Gaussian 09 GINC-KIMIK2071 CBGUSER 000271715 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 395.6913999999997 0 1 AuxInfo=1/0/N:28,23,24,15,16,17,18,26,27,25,20,10,21,12,13,29,22,14,11,19,1,7,6,9,8,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,26.1,27.1,28.1,29.1/rA:44ClO1O1O1O1N2NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s6s10;s10;s11;s7;s12;s12;s13;s13;s8s14;s14;s19;s9s21;s15;s16;s20s22;s17;s18;s23s24;s1s26s27;s10;s10;s15;s16;s17;s18;s7;s20;s21;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13865.inp" -scrdir="/scratch/" chk=000271715.chk nprocshared=4 mem=3GB #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 000271715 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 16 16 16 16 14 14 14 14 12 12 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R46 1 2 3 4 5 6 6 7 7 8 9 10 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 26 26 27 27 28 29 8 8 9 9 7 11 14 36 19 22 11 12 30 31 13 15 16 17 18 19 20 23 32 24 33 26 34 27 35 21 25 37 22 38 25 28 39 28 40 41 29 42 29 43 44 1.7229 1.216 1.2361 1.2204 1.2201 1.3803 1.3059 1.3797 1.0518 1.4531 1.4684 1.5097 1.5071 1.1139 1.1153 1.4887 1.4021 1.4028 1.4044 1.4038 1.4366 1.4356 1.3981 1.092 1.3966 1.0936 1.3951 1.0973 1.3974 1.0914 1.4136 1.3686 1.0969 1.3862 1.106 1.4271 1.3982 1.0907 1.3989 1.0894 1.0988 1.3985 1.0906 1.3968 1.0908 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 14 2 2 3 4 4 5 11 11 11 12 12 30 6 6 10 10 10 15 11 11 17 7 7 19 12 12 23 12 12 24 13 13 26 13 13 27 8 8 14 14 14 25 19 19 22 9 9 21 15 15 28 16 16 28 20 20 22 17 17 29 18 18 29 23 23 24 1 1 26 6 7 7 7 8 8 8 9 9 9 10 10 10 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 11 14 36 36 3 19 19 5 22 22 12 30 31 30 31 31 10 13 13 15 16 16 17 18 18 19 20 20 23 32 32 24 33 33 26 34 34 27 35 35 14 21 21 25 37 37 22 38 38 21 25 25 28 39 39 28 40 40 22 41 41 29 42 42 29 43 43 24 44 44 26 27 27 120.8478 118.4841 121.647 119.796 123.1862 118.771 118.0426 124.9805 117.4745 117.545 112.6381 109.4986 110.4794 111.2559 109.0126 103.5824 128.0272 115.1007 116.8593 120.3866 119.9007 119.7079 119.5969 120.1216 120.2813 119.9134 121.817 118.2687 119.9326 120.9516 119.1153 120.1296 119.9206 119.9495 120.1364 119.8532 120.0089 119.9865 120.0944 119.9183 123.4887 116.886 119.6243 121.2165 118.2709 120.5116 120.3604 119.2591 120.3805 120.2656 119.1435 120.5909 120.2897 119.5938 120.1163 120.1316 119.9083 119.9602 119.9366 121.5408 118.5226 118.732 120.7205 120.5473 118.8239 120.5708 120.6048 119.8086 120.0922 120.0992 118.9342 119.0292 122.0365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 7 7 6 6 36 36 2 2 3 3 4 4 5 5 12 12 30 30 31 31 11 11 30 30 31 31 6 6 10 10 10 10 16 16 10 10 15 15 11 11 18 18 11 11 17 17 7 7 20 20 7 7 19 19 12 12 32 32 12 12 33 33 13 13 34 34 13 13 35 35 8 8 14 14 14 14 37 37 19 19 38 38 9 9 21 21 15 15 39 39 16 16 40 40 17 17 42 42 18 18 43 43 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 7 7 11 11 14 14 14 14 19 19 19 19 22 22 22 22 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 21 21 21 21 25 25 25 25 22 22 22 22 25 25 25 25 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 14 36 10 13 19 20 19 20 14 21 14 21 21 25 21 25 6 13 6 13 6 13 15 16 15 16 15 16 17 18 17 18 23 32 23 32 24 33 24 33 26 34 26 34 27 35 27 35 8 21 8 21 25 37 25 37 28 39 28 39 28 40 28 40 29 42 29 42 29 43 29 43 22 38 22 38 22 41 22 41 9 25 9 25 20 41 20 41 24 44 24 44 23 44 23 44 1 27 1 27 1 26 1 26 179.3782 2.4911 -0.0639 178.5794 178.6381 -1.0086 -4.4154 175.9378 178.8523 -1.5126 -1.3202 178.315 -179.82 0.1676 0.1524 -179.86 -65.4641 115.9131 58.8941 -119.7287 172.3587 -6.2641 115.2029 -65.5937 -8.1828 171.0206 -121.7962 57.4072 122.8497 -57.3029 -58.3482 121.4992 179.2249 -1.046 0.02 179.749 -179.2352 0.9412 -0.0263 -179.85 179.3609 -1.0793 -0.4862 179.0735 -179.1528 1.1903 0.6935 -178.9634 -0.6569 179.7174 179.0022 -0.6234 -179.8764 -0.2379 0.4713 -179.8902 -0.0334 179.7965 -179.7675 0.0624 0.0461 -179.9426 179.8697 -0.119 -0.0104 179.832 -179.5694 0.2729 -0.3977 179.8466 179.2598 -0.4958 -179.235 0.6634 0.415 -179.6866 -0.0992 179.8146 -179.7296 0.1842 179.953 -0.0344 0.0558 -179.9317 179.8849 -0.0315 -0.1275 179.9561 0.053 179.9957 -179.776 0.1666 -0.0593 179.9981 179.9294 -0.0132 -179.7538 0.3086 0.4036 -179.534 179.9584 -0.1041 -0.286 179.6515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 264 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= 21736 NPrTT= 112281 LenC2= 17226 LenP2D= 52836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 3.08D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00359 0.00787 0.00955 0.01116 0.01509 0.01521 0.01545 0.01627 0.01715 0.01745 0.01773 0.01844 0.01927 0.02005 0.02035 0.02051 0.02074 0.02084 0.02086 0.02092 0.02105 0.02109 0.02111 0.02113 0.02115 0.02118 0.02119 0.02122 0.02123 0.02125 0.02134 0.02147 0.02232 0.02334 0.04090 0.05004 0.05937 0.06507 0.09401 0.09772 0.10383 0.13838 0.15764 0.15962 0.15979 0.15984 0.15994 0.16000 0.16000 0.16000 0.16006 0.16007 0.16017 0.16067 0.16404 0.20936 0.21978 0.22002 0.22007 0.22351 0.22373 0.22756 0.23136 0.23575 0.23989 0.24256 0.24571 0.24693 0.24899 0.24973 0.25000 0.25000 0.25037 0.25099 0.25429 0.26245 0.29073 0.30124 0.31176 0.32042 0.32246 0.32412 0.33075 0.33505 0.33834 0.34056 0.34208 0.34573 0.34648 0.34715 0.34736 0.34739 0.34887 0.34960 0.35383 0.35870 0.36366 0.37769 0.38863 0.40085 0.40612 0.41631 0.41679 0.41782 0.42075 0.42287 0.44815 0.45221 0.45538 0.45785 0.45868 0.46053 0.46357 0.46781 0.47342 0.48979 0.49166 0.51321 0.54872 0.64210 0.79731 0.80305 0.90151 0.95282 0.96711 RFO step: Lambda=-1.20485190D-07. 1 2 0.00114451 0.00000045 0.00000023 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 3.43609 2.43131 2.48899 2.44611 2.44216 2.61162 2.51531 2.60512 1.96539 2.76246 2.78589 2.88662 2.90364 2.09565 2.08550 2.80458 2.67923 2.68196 2.69119 2.69623 2.73219 2.70905 2.67033 2.07211 2.66894 2.07171 2.66586 2.06858 2.65648 2.06564 2.66874 2.62976 2.06177 2.64335 2.06531 2.69073 2.67064 2.06991 2.67238 2.07075 2.06557 2.65934 2.06642 2.66737 2.06671 2.07016 2.05145 2.09415 2.17842 2.01058 2.13009 2.08677 2.06633 2.16771 2.05177 2.06371 1.99619 1.90953 1.90354 1.90289 1.91422 1.83013 2.15198 2.02195 2.10924 2.09675 2.11066 2.07530 2.12118 2.10132 2.06067 2.12332 2.10753 2.05234 2.10435 2.09362 2.08520 2.10331 2.09547 2.08433 2.11567 2.10839 2.05900 2.11765 2.07106 2.09445 2.13498 2.03539 2.11275 2.11745 2.04737 2.11832 2.07859 2.09383 2.11076 2.07963 2.08416 2.11940 2.09808 2.08775 2.09731 2.09874 2.08981 2.09463 2.08583 2.12096 2.07639 2.07597 2.10544 2.10177 2.07524 2.10775 2.10018 2.08653 2.09819 2.09844 2.08176 2.08025 2.12117 -3.13483 0.01646 -0.01804 3.11797 3.09215 -0.05210 -0.05823 3.08070 -3.11636 0.01297 0.02360 -3.13025 -3.13804 0.00247 0.00318 -3.13949 -1.32039 1.82705 0.81977 -2.31596 2.81239 -0.32334 2.40078 -0.77421 0.25701 -2.91798 -1.73778 1.37042 2.89519 -0.24214 -0.25184 2.89402 3.09833 -0.04947 -0.01054 3.12485 -3.09883 0.05603 0.00977 -3.11856 -3.13836 -0.01419 -0.00094 3.12324 3.14019 -0.00964 0.00272 3.13607 -0.01953 3.13486 3.12464 -0.00416 -3.13451 -0.00263 0.00453 3.13641 0.00315 3.13515 -3.13226 -0.00026 -0.00161 -3.14057 3.12680 -0.01217 -0.00156 3.13625 -3.12622 0.01160 -0.00193 3.13255 -3.13517 -0.00069 -3.12821 0.01003 0.00129 3.13952 -0.00202 3.13609 -3.13351 0.00460 -3.14130 0.00139 0.00368 -3.13681 -3.14154 0.00344 -0.00105 -3.13925 0.00514 3.13829 -3.12681 0.00633 -0.00590 -3.13905 3.13305 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0.00001 0.00004 -0.00001 -0.00006 -0.00004 0.00002 -0.00003 -0.00004 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00003 -0.00006 0.00001 0.00004 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00028 0.00002 -0.00005 0.00003 -0.00007 0.00001 0.00005 -0.00004 0.00003 0.00001 -0.00006 0.00000 0.00016 0.00012 -0.00005 -0.00018 -0.00007 -0.00003 0.00010 0.00008 -0.00004 -0.00004 0.00012 -0.00002 -0.00010 -0.00002 0.00000 0.00001 0.00001 0.00005 -0.00007 0.00003 -0.00005 0.00002 0.00004 0.00005 -0.00009 0.00006 -0.00006 0.00000 0.00003 0.00002 -0.00005 -0.00001 0.00001 -0.00001 0.00007 -0.00004 -0.00003 0.00004 0.00002 -0.00006 0.00002 -0.00003 0.00001 0.00000 0.00004 -0.00003 0.00003 0.00003 -0.00006 0.00005 -0.00004 -0.00001 0.00002 -0.00004 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00006 -0.00006 0.00029 -0.00037 0.00056 0.00025 -0.00011 -0.00023 0.00049 0.00037 0.00020 0.00034 0.00029 0.00043 0.00015 0.00017 0.00000 0.00001 -0.00027 0.00006 -0.00016 0.00017 -0.00029 0.00004 -0.00090 -0.00112 -0.00095 -0.00116 -0.00077 -0.00098 -0.00014 -0.00006 -0.00045 -0.00037 0.00000 -0.00012 0.00021 0.00009 0.00003 -0.00007 -0.00018 -0.00028 0.00008 -0.00002 0.00000 -0.00010 -0.00010 -0.00016 -0.00003 -0.00009 0.00000 -0.00015 0.00012 -0.00003 0.00008 0.00017 -0.00004 0.00005 -0.00012 0.00003 0.00000 0.00015 0.00007 -0.00001 0.00016 0.00009 0.00002 0.00008 0.00012 0.00018 0.00003 0.00011 0.00009 0.00017 -0.00009 -0.00005 0.00005 0.00008 0.00009 0.00001 -0.00001 -0.00009 0.00002 0.00000 -0.00001 -0.00003 -0.00009 -0.00002 -0.00007 0.00000 0.00000 0.00014 -0.00015 -0.00001 0.00003 -0.00012 0.00010 -0.00004 -0.00008 -0.00002 -0.00014 -0.00007 0.00005 -0.00001 -0.00002 -0.00009 -0.00012 -0.00004 -0.00006 -0.00005 -0.00005 -0.00006 0.00010 -0.00004 0.00001 -0.00002 -0.00004 0.00008 0.00007 0.00003 -0.00001 -0.00005 -0.00005 0.00003 -0.00002 0.00006 0.00002 -0.00001 0.00002 -0.00001 -0.00005 -0.00005 0.00001 -0.00005 -0.00003 -0.00001 0.00002 -0.00004 0.00001 -0.00002 0.00002 0.00004 -0.00006 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00023 0.00001 -0.00008 0.00007 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00007 -0.00007 0.00017 0.00005 -0.00007 -0.00017 -0.00011 -0.00004 0.00016 -0.00003 0.00006 -0.00004 0.00010 -0.00003 -0.00008 -0.00006 0.00003 0.00004 0.00002 0.00002 -0.00004 0.00002 -0.00004 0.00002 0.00004 0.00000 -0.00004 0.00004 -0.00005 0.00001 0.00000 0.00006 -0.00006 -0.00002 0.00002 0.00000 0.00006 -0.00003 -0.00004 0.00005 0.00001 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00004 0.00003 -0.00007 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00003 -0.00004 0.00048 -0.00023 0.00021 0.00043 0.00009 0.00018 0.00073 0.00082 0.00085 0.00113 0.00070 0.00098 0.00010 0.00017 0.00002 0.00008 -0.00019 -0.00041 -0.00012 -0.00034 -0.00027 -0.00050 -0.00006 -0.00023 -0.00006 -0.00023 0.00016 -0.00002 -0.00089 -0.00068 -0.00069 -0.00047 -0.00003 -0.00014 0.00014 0.00003 0.00004 -0.00004 -0.00014 -0.00022 0.00014 0.00003 -0.00007 -0.00018 -0.00014 -0.00022 0.00007 -0.00001 0.00052 0.00023 0.00044 0.00015 -0.00022 -0.00007 -0.00014 0.00002 -0.00007 0.00002 0.00005 0.00013 0.00006 0.00002 0.00014 0.00010 0.00004 0.00005 0.00015 0.00016 -0.00003 0.00001 0.00005 0.00009 -0.00036 -0.00022 -0.00009 0.00006 0.00007 0.00006 -0.00009 -0.00010 0.00008 0.00002 -0.00006 -0.00013 -0.00008 -0.00006 -0.00001 0.00000 -0.00001 0.00009 -0.00010 0.00000 0.00001 -0.00009 0.00006 -0.00004 -0.00006 0.00000 -0.00007 -0.00001 0.00005 -0.00001 0.00002 -0.00005 3.43597 2.43128 2.48893 2.44606 2.44211 2.61156 2.51541 2.60508 1.96540 2.76244 2.78586 2.88670 2.90370 2.09568 2.08549 2.80453 2.67918 2.68199 2.69116 2.69629 2.73221 2.70904 2.67034 2.07210 2.66889 2.07166 2.66588 2.06853 2.65644 2.06563 2.66875 2.62973 2.06178 2.64333 2.06533 2.69077 2.67058 2.06991 2.67240 2.07074 2.06558 2.65931 2.06641 2.66737 2.06670 2.07015 2.05168 2.09416 2.17834 2.01065 2.13009 2.08677 2.06632 2.16770 2.05177 2.06371 1.99626 1.90946 1.90371 1.90294 1.91416 1.82996 2.15186 2.02191 2.10940 2.09672 2.11072 2.07527 2.12129 2.10130 2.06059 2.12325 2.10755 2.05237 2.10436 2.09365 2.08516 2.10333 2.09542 2.08435 2.11571 2.10840 2.05895 2.11769 2.07101 2.09446 2.13498 2.03546 2.11269 2.11744 2.04739 2.11831 2.07866 2.09381 2.11072 2.07968 2.08416 2.11935 2.09810 2.08774 2.09731 2.09874 2.08984 2.09460 2.08587 2.12099 2.07632 2.07599 2.10542 2.10176 2.07525 2.10773 2.10018 2.08651 2.09821 2.09844 2.08177 2.08028 2.12113 -3.13435 0.01623 -0.01782 3.11840 3.09224 -0.05192 -0.05750 3.08152 -3.11550 0.01411 0.02430 -3.12927 -3.13794 0.00264 0.00320 -3.13941 -1.32058 1.82665 0.81965 -2.31631 2.81212 -0.32384 2.40072 -0.77444 0.25696 -2.91821 -1.73762 1.37040 2.89430 -0.24282 -0.25252 2.89355 3.09830 -0.04961 -0.01039 3.12487 -3.09880 0.05599 0.00963 -3.11877 -3.13823 -0.01416 -0.00101 3.12305 3.14005 -0.00986 0.00278 3.13605 -0.01901 3.13509 3.12508 -0.00401 -3.13473 -0.00269 0.00439 3.13643 0.00308 3.13518 -3.13222 -0.00012 -0.00155 -3.14056 3.12694 -0.01207 -0.00152 3.13630 -3.12607 0.01176 -0.00196 3.13256 -3.13512 -0.00060 -3.12858 0.00981 0.00120 3.13958 -0.00195 3.13615 -3.13360 0.00450 -3.14121 0.00141 0.00362 -3.13694 3.14157 0.00338 -0.00106 -3.13925 0.00513 3.13838 -3.12691 0.00634 -0.00589 -3.13914 3.13311 -0.00014 -3.13586 0.00241 0.00949 -3.13542 3.13758 -0.00070 0.00303 -3.13525 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000016 0.006916 0.001144 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.920493e-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 R46 1 2 3 4 5 6 6 7 7 8 9 10 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 26 26 27 27 28 29 8 8 9 9 7 11 14 36 19 22 11 12 30 31 13 15 16 17 18 19 20 23 32 24 33 26 34 27 35 21 25 37 22 38 25 28 39 28 40 41 29 42 29 43 44 1.8183 1.2866 1.3171 1.2944 1.2923 1.382 1.331 1.3786 1.04 1.4618 1.4742 1.5275 1.5365 1.109 1.1036 1.4841 1.4178 1.4192 1.4241 1.4268 1.4458 1.4336 1.4131 1.0965 1.4123 1.0963 1.4107 1.0946 1.4057 1.0931 1.4122 1.3916 1.091 1.3988 1.0929 1.4239 1.4132 1.0953 1.4142 1.0958 1.0931 1.4073 1.0935 1.4115 1.0937 1.0955 -DE/DX = 0.0|-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|-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 7 6 6 14 2 2 3 4 4 5 11 11 11 12 12 30 6 6 10 10 10 15 11 11 17 7 7 19 12 12 23 12 12 24 13 13 26 13 13 27 8 8 14 14 14 25 19 19 22 9 9 21 15 15 28 16 16 28 20 20 22 17 17 29 18 18 29 23 23 24 1 1 26 6 7 7 7 8 8 8 9 9 9 10 10 10 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 11 14 36 36 3 19 19 5 22 22 12 30 31 30 31 31 10 13 13 15 16 16 17 18 18 19 20 20 23 32 32 24 33 33 26 34 34 27 35 35 14 21 21 25 37 37 22 38 38 21 25 25 28 39 39 28 40 40 22 41 41 29 42 42 29 43 43 24 44 44 26 27 27 117.5394 119.986 124.8142 115.1977 122.045 119.5631 118.3918 124.2006 117.5575 118.2418 114.3733 109.4079 109.0649 109.0275 109.677 104.8589 123.2992 115.8492 120.8508 120.1349 120.932 118.9061 121.5349 120.397 118.0677 121.657 120.7525 117.5903 120.5702 119.9557 119.4731 120.511 120.0614 119.4234 121.2189 120.8021 117.9717 121.3325 118.6629 120.003 122.3252 116.6195 121.0514 121.3212 117.3057 121.3708 119.0946 119.9677 120.9374 119.154 119.4133 121.4327 120.2114 119.6194 120.1669 120.2488 119.7373 120.0137 119.5092 121.522 118.9684 118.9444 120.6326 120.4226 118.9022 120.7651 120.3314 119.5491 120.2175 120.2316 119.2763 119.1893 121.534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 7 7 6 6 36 36 2 2 3 3 4 4 5 5 12 12 30 30 31 31 11 11 30 30 31 31 6 6 10 10 10 10 16 16 10 10 15 15 11 11 18 18 11 11 17 17 7 7 20 20 7 7 19 19 12 12 32 32 12 12 33 33 13 13 34 34 13 13 35 35 8 8 14 14 14 14 37 37 19 19 38 38 9 9 21 21 15 15 39 39 16 16 40 40 17 17 42 42 18 18 43 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 7 7 11 11 14 14 14 14 19 19 19 19 22 22 22 22 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 21 21 21 21 25 25 25 25 22 22 22 22 25 25 25 25 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 14 36 10 13 19 20 19 20 14 21 14 21 21 25 21 25 6 13 6 13 6 13 15 16 15 16 15 16 17 18 17 18 23 32 23 32 24 33 24 33 26 34 26 34 27 35 27 35 8 21 8 21 25 37 25 37 28 39 28 39 28 40 28 40 29 42 29 42 29 43 29 43 22 38 22 38 22 41 22 41 9 25 9 25 20 41 20 41 24 44 24 44 23 44 23 44 1 27 1 27 1 26 1 -179.6124 0.9429 -1.0335 178.6465 177.1673 -2.9851 -3.3366 176.5111 -178.5542 0.7433 1.3525 -179.3501 -179.7967 0.1416 0.182 -179.8797 -75.6529 104.6825 46.9696 -132.695 161.1383 -18.5262 137.5545 -44.3589 14.7257 -167.1878 -99.5675 78.519 165.8823 -13.8735 -14.4292 165.815 177.5215 -2.8344 -0.6036 179.0405 -177.55 3.2102 0.5596 -178.6802 -179.8151 -0.8131 -0.0538 178.9482 179.9198 -0.5526 0.1557 179.6833 -1.1191 179.6141 179.0287 -0.2382 -179.5944 -0.1505 0.2593 179.7032 0.1804 179.6311 -179.4654 -0.0147 -0.0923 -179.9416 179.1523 -0.697 -0.0896 179.694 -179.119 0.6646 -0.1108 179.4818 -179.6321 -0.0395 -179.2334 0.5745 0.0736 179.8815 -0.1157 179.685 -179.537 0.2637 -179.9831 0.0799 0.2109 -179.7261 180.003 0.1972 -0.0602 -179.866 0.2945 179.8105 -179.1532 0.3628 -0.3382 -179.8541 179.5107 -0.0052 -179.6679 0.1382 0.5481 -179.6459 179.7669 -0.0393 0.1724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 395.6913999999997 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3.949973 3.985157 2.449553 5.851932 4.637464 2.637870 2.701630 7.189259 6.956315 7.215001 8.234865 3.476678 6.950523 7.928987 9.478277 8.431485 2.175045 3.931764 1.092915 2.173246 7.448535 8.367796 3.455426 10.695857 9.770213 8.149882 10.808606 6.639215 8.235476 6.636107 8.360803 9.618303 7.650991 4.708540 5.022514 0.000000 11.208507 5.692341 4.267434 10.638046 9.792666 6.205027 5.528150 5.240040 9.630391 4.733897 5.884051 3.446738 7.047422 6.297218 2.174062 3.917923 7.195221 8.292748 6.183550 7.556998 7.325817 8.388416 1.095350 3.438247 8.501448 8.501636 9.450984 2.180103 9.525943 4.716857 5.235391 2.493941 5.014047 6.462194 8.460251 4.659433 7.892597 7.529911 0.000000 8.488669 8.187092 6.467389 10.783827 10.810462 5.604127 5.796420 7.255086 10.197366 4.745773 5.098686 3.448251 5.493501 6.690193 3.917510 2.175042 5.318631 6.519102 7.352577 7.328384 8.453552 8.919826 3.437510 1.095793 8.415408 6.200224 7.261362 2.179656 7.105159 5.589175 5.088061 5.013935 2.494481 4.806000 6.951066 5.586190 7.127260 9.091882 4.346554 0.000000 9.967788 6.074607 6.161497 2.425849 3.980769 4.858086 4.614443 5.380491 2.697283 7.261325 6.175393 7.652434 6.796408 3.461933 8.183246 7.903230 8.189917 6.269246 3.920649 2.172991 3.437857 2.174804 8.905092 8.647239 1.093053 8.988791 7.267475 9.127644 8.568049 7.176953 8.202288 8.255768 7.749839 8.790007 5.247734 5.484052 2.531060 4.340103 9.482342 9.054010 0.000000 2.921854 11.011612 8.853621 12.419265 13.143256 5.820432 7.021101 9.760599 12.163469 5.072430 4.717289 5.687402 3.461635 8.204259 6.990303 5.306144 2.181257 3.920576 9.482569 8.389579 10.691086 10.781980 7.809428 6.346331 9.715233 1.093502 3.448346 7.532746 2.175915 5.985097 4.408976 7.528457 4.452471 2.481474 5.013644 7.243644 7.581530 11.641929 8.834493 6.418685 10.056963 0.000000 2.922310 10.355443 8.714516 9.596351 10.904127 4.857600 6.203242 9.097580 9.721827 6.046407 4.703143 7.008345 3.462260 6.795894 8.363959 6.819185 3.921996 2.178307 8.230593 6.257459 9.029116 8.595517 9.378524 8.030589 7.260691 3.447194 1.093654 9.236813 2.178897 6.671127 6.039890 8.747217 5.893254 5.016166 2.511775 6.973156 5.205794 10.106101 10.404533 8.158524 7.194850 4.346423 0.000000 10.693666 7.385111 5.959072 11.189534 10.695772 6.668653 6.347530 6.769690 10.368555 5.476578 6.289209 3.940768 7.118257 7.116799 3.443577 3.444032 7.073457 8.283700 7.307125 8.080110 8.369240 9.157599 2.180753 2.181734 9.036391 8.172795 9.244318 1.095481 9.178764 5.932425 5.916400 4.343546 4.343263 6.379409 8.574952 5.784509 8.204533 8.731903 2.515024 2.513860 9.855896 8.394108 10.176967 0.000000 0.1878213 0.0777701 0.0588392 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= 300 301 302 303 304 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 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= 21736 NPrTT= 112281 LenC2= 17086 LenP2D= 52276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 3.25D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 300 300 300 300 301 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1748.51467997725 -1748.66600251307 -0.151322535814 -1746.07542412056 2.590578392502 -1748.89412161678 -2.818697496220 -1748.97357430203 -0.079452685242 -1748.68642807015 0.287146231878 -1749.12832234714 -0.441894276993 -1749.15156489370 -0.023242546560 -1749.15430666807 -0.002741774372 -1749.15578407121 -0.001477403139 -1749.15591783159 -0.000133760375 -1749.15594519286 -0.000027361270 -1749.15595131839 -0.000006125538 -1749.15576770476 0.000183613634 -1749.15577475611 -0.000007051354 -1749.15576255706 0.000012199055 -1749.15577888221 -0.000016325152 -1749.15578439896 -0.000005516748 -1749.15578453450 -0.000000135538 -1749.15578454929 -0.000000014796 -1749.15578455101 -0.000000001718 -1749.15578455119 -0.000000000176 -1749.15578455125 -0.000000000060 -1749.15578455116 0.000000000091 -1749.15578455 24 1.743715352961e+03 -9.459961352979e+03 3.286952020085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345326 IEndB= 345326 NGot= 402653184 MDV= 402432411 LenX= 402432411 LenY= 402324386 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. 2.55290669e+00 6.86408030e-01 1.29306872e-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 8 8 8 8 7 7 7 7 6 6 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 0.036917201 -0.027118284 -0.007945099 -0.089347930 0.041013207 0.012986807 0.079186577 0.041437109 0.022649163 0.005115202 -0.091184896 -0.037247715 -0.081677985 0.051700314 0.018630905 -0.009343058 -0.013861106 -0.003957674 0.012538637 0.010505969 0.003623993 0.005739525 -0.064184111 -0.027231319 0.060091747 0.033670850 0.015770129 0.007181412 0.004906367 0.014118595 0.013202679 -0.004696058 0.002244073 -0.000332793 0.000481894 0.007288896 -0.012190102 0.006008324 0.001675912 0.002346538 0.009474469 0.005376275 -0.003334993 0.001535205 0.005004886 0.004274076 -0.002822920 -0.004501820 0.002807984 0.008238263 -0.001987257 -0.005350897 -0.004470144 0.002805826 -0.005592691 -0.022263917 -0.010236156 0.023073505 0.006887281 0.003412355 -0.011585368 0.014154548 0.005396789 0.019315484 -0.002862455 -0.000717144 -0.008872667 0.008492619 0.002290380 0.005858851 -0.000298258 -0.009234362 -0.021308531 -0.011374449 -0.005231066 0.003801832 0.004231959 -0.005254965 -0.002268739 -0.006059212 0.004644934 -0.003637926 0.008266578 -0.005954092 -0.017870861 0.013521769 0.003543210 -0.002835001 0.000524398 -0.003447477 -0.005868555 -0.005361308 -0.003215065 0.000699289 0.000005566 0.002844697 -0.001820060 0.004774884 -0.001420396 0.003737153 -0.007023563 0.001814365 -0.001830146 0.000386782 0.001027914 -0.007952687 -0.013781430 -0.004302531 -0.001674823 0.004223236 0.001584022 0.006733270 -0.003955684 -0.001339140 -0.002316144 0.001972982 0.000704330 0.002073427 0.000550942 -0.003848586 0.000426924 0.003249301 0.001305707 0.001950184 -0.000231266 -0.001575304 0.001107066 -0.001950840 0.000747012 -0.001166606 0.003285082 -0.002844006 0.091184896 0.020539104 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1749.20439908510 -1749.20444425218 -0.000045167078 -1749.20444369783 0.000000554347 -1749.20444444644 -0.000000748613 -1749.20444447103 -0.000000024589 -1749.20444455251 -0.000000081478 -1749.20444456066 -0.000000008151 -1749.20444456079 -0.000000000135 -1749.20444456088 -0.000000000091 -1749.20444456094 -0.000000000054 -1749.20444456 10 1.741967598705e+03 -9.377312432761e+03 3.246726807720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345326 IEndB= 345326 NGot= 402653184 MDV= 402432411 LenX= 402432411 LenY= 402324386 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 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4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 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0.81400 0.75787 0.57733 0.90940 0.93491 0.76187 0.08333 0.15789 0.19808 1.17437 0.81405 0.75170 0.53242 0.94799 0.89748 0.77454 0.17453 -0.05018 0.22184 1.17438 0.81405 0.75258 0.53396 0.89487 0.95114 0.77179 -0.07812 0.17366 0.22536 1.17442 0.81416 0.75550 0.54182 0.80333 0.89055 0.90811 0.15390 0.12382 0.07971 1.17452 0.81396 0.75302 0.64583 0.82155 0.89309 0.81290 -0.03333 -0.01111 0.23954 0.50929 0.23718 0.51086 0.23039 0.51411 0.24078 0.51659 0.24341 0.51589 0.24039 0.51180 0.22049 0.46372 0.15730 0.50763 0.20108 0.49613 0.16793 0.51521 0.24756 0.51556 0.25422 0.50493 0.20182 0.51095 0.22822 0.51087 0.22841 0.51531 0.25020 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 O O O O N N N N C C 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 -0.037132 -0.185967 -0.266748 -0.210031 -0.204721 -0.042648 -0.420821 0.024101 0.016159 -0.733965 0.109511 0.488695 0.335137 0.308983 -0.420609 -0.372512 -0.358800 -0.353251 0.258324 -0.287180 -0.497714 0.447949 -0.223924 -0.227816 -0.369084 -0.238735 -0.213671 -0.245340 -0.109971 0.253531 0.258752 0.245112 0.240007 0.243720 0.267711 0.378979 0.291295 0.335940 0.237225 0.230224 0.293253 0.260831 0.260713 0.234489 0.00000 2.78683153e+00 5.80889205e-01 -6.94962271e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0834 1.4765 -0.1766 7.2378 -222.7360 -176.6325 -172.6125 -1.9827 0.9451 -7.5995 -32.0757 14.0279 18.0478 -1.9827 0.9451 -7.5995 158.7367 105.2360 -9.4976 5.4329 170.3228 13.9626 -41.4066 41.5226 -22.9286 26.6216 -17517.8468 -6027.3865 -938.6109 -97.2756 320.0404 16.6098 -136.6096 351.1530 -45.1996 -4225.8531 -2712.2576 -1168.1725 -169.2960 85.0055 173.0958 0 -1749.2044446 9.101E-9 2.542E-5 -23.8474955,10.4293722,13.4181233,-1.4741116,0.7026798,-5.6500116 C01 [X(C20H15Cl1N4O4)] 2.7868315 0.5808892 -0.0694962 @ -0.000035199 0.000024807 0.000005232 0.000021276 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0.000027462 0.000040356 -0.000002549 -0.000003689 0.000002116 -0.000005830 0.000017102 -0.000016200 0.000020699 0.000014780 -0.000002048 0.000002136 -0.000006223 -0.000005962 0.000018887 0.000014616 0.000001882 -0.000022803 -0.000010757 0.000000944 0.000006366 0.000004497 0.000017606 -0.000004271 0.000046051 0.000003627 -0.000005877 0.000000263 -0.000008408 0.000004578 0.000000141 0.000004173 0.000000781 0.000003673 -0.000006014 0.000004839 0.000004540 -0.000008692 -0.000002815 -0.000001777 -0.000001711 -0.000001617 0.000004140 -0.000002052 0.000001981 -0.000001192 0.000005265 -0.000003806 0.000005566 395.6913999999997 AuxInfo=1/0/N:28,23,24,15,16,17,18,26,27,25,20,10,21,12,13,29,22,14,11,19,1,7,6,9,8,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,26.1,27.1,28.1,29.1/rA:44ClO1O1O1O1N2NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s6s10;s10;s11;s7;s12;s12;s13;s13;s8s14;s14;s19;s9s21;s15;s16;s20s22;s17;s18;s23s24;s1s26s27;s10;s10;s15;s16;s17;s18;s7;s20;s21;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000271715 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H15ClN4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 395.6913999999997 0 1 AuxInfo=1/0/N:28,23,24,15,16,17,18,26,27,25,20,10,21,12,13,29,22,14,11,19,1,7,6,9,8,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,26.1,27.1,28.1,29.1/rA:44ClO1O1O1O1N2NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s6s10;s10;s11;s7;s12;s12;s13;s13;s8s14;s14;s19;s9s21;s15;s16;s20s22;s17;s18;s23s24;s1s26s27;s10;s10;s15;s16;s17;s18;s7;s20;s21;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14955.inp" -scrdir="/scratch/" chk=000271715-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 000271715 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 16 16 16 16 14 14 14 14 12 12 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000201 0.000047 0.097923 0.020723 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.861595e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2639.4135258351 328 768 328 106 106 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 0 395.6913999999997 AuxInfo=1/0/N:28,23,24,15,16,17,18,26,27,25,20,10,21,12,13,29,22,14,11,19,1,7,6,9,8,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,26.1,27.1,28.1,29.1/rA:44ClO1O1O1O1N2NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s6s10;s10;s11;s7;s12;s12;s13;s13;s8s14;s14;s19;s9s21;s15;s16;s20s22;s17;s18;s23s24;s1s26s27;s10;s10;s15;s16;s17;s18;s7;s20;s21;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.399045 0.000000 10.463344 2.277802 0.000000 12.390648 6.275074 7.175182 0.000000 13.569775 4.798090 6.315640 2.286093 0.000000 6.810094 5.616126 3.893580 6.967559 7.373386 0.000000 8.180577 4.236117 2.605435 6.387293 6.410731 1.382011 0.000000 11.114684 1.286596 1.317117 6.062931 5.031003 4.332509 2.951750 0.000000 12.430248 5.024538 6.105966 1.294423 1.292333 6.487498 5.690952 4.922031 0.000000 7.047882 6.089270 3.847839 9.180976 9.166807 2.517449 2.809220 4.912148 8.497212 0.000000 6.132285 6.365170 4.337655 8.297465 8.631968 1.331047 2.320059 5.092358 7.790990 1.527531 0.000000 7.858631 5.969617 3.794720 9.434096 9.264902 3.284934 3.273235 4.889031 8.684085 1.536539 2.575173 0.000000 4.648229 7.813830 5.819383 9.089357 9.710482 2.386817 3.661602 6.533695 8.755193 2.619364 1.484121 3.609487 0.000000 9.071208 3.703245 2.862063 5.039173 5.058186 2.390564 1.378570 2.547085 4.312424 4.186073 3.585246 4.521751 4.776795 0.000000 9.252826 5.339055 3.283398 9.687581 9.180183 4.254642 3.797809 4.470276 8.788259 2.560944 3.774159 1.417786 4.955828 4.866087 0.000000 7.449492 6.924262 4.903089 9.775177 9.798772 3.754472 4.014048 5.840771 9.138202 2.572358 3.063527 1.419232 3.687363 5.150003 2.443276 0.000000 4.102559 8.844022 6.714497 10.482609 11.054758 3.690595 4.847863 7.586876 10.127462 3.030478 2.538025 3.823355 1.424114 6.062087 5.184158 3.697664 0.000000 4.099778 8.389539 6.614772 8.656662 9.589072 2.801982 4.176222 7.111420 8.516384 3.911524 2.526105 4.904908 1.426784 4.988816 6.225399 4.896248 2.444564 0.000000 10.487745 2.376591 2.388055 4.792475 4.180228 3.726696 2.466367 1.461834 3.770763 5.053857 4.785914 5.192262 6.094604 1.445810 5.146502 5.945968 7.312795 6.405910 0.000000 8.797522 4.838736 4.290379 4.165050 4.807723 2.803241 2.444714 3.826116 3.775480 5.111771 4.133730 5.537106 4.987158 1.433566 6.089708 5.927992 6.367967 4.795458 2.462797 0.000000 11.471348 2.733199 3.642173 3.633219 2.768444 4.878377 3.751960 2.445686 2.477740 6.438930 6.047545 6.555696 7.263680 2.488203 6.484980 7.212769 8.544932 7.390040 1.412236 2.838855 0.000000 11.212627 4.131827 4.808284 2.369510 2.376245 5.048291 4.216763 3.734258 1.474231 7.023134 6.338338 7.240904 7.355118 2.838216 7.396992 7.736074 8.712994 7.218437 2.423259 2.432284 1.398802 0.000000 10.145812 5.811205 4.102194 10.263634 9.644998 5.353167 4.848562 5.131226 9.340697 3.864251 4.951826 2.458613 6.043713 5.744124 1.413076 2.822636 6.167445 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3.931403 5.010011 4.844169 4.941299 1.753690 0.000000 9.751538 4.806233 2.744450 9.638055 8.969455 4.459317 3.811989 4.031298 8.664408 2.763365 4.061566 2.182889 5.344492 4.818464 1.096514 3.440356 5.664793 6.579041 4.916695 6.153554 6.260379 7.288727 2.173440 3.918172 7.254624 7.054318 7.808183 3.439446 7.994870 2.378925 3.311711 0.000000 6.439329 7.594911 5.579225 9.789336 10.063218 3.568150 4.185157 6.433098 9.282063 2.783513 2.799647 2.185152 3.006357 5.314384 3.440590 1.096303 2.930925 4.116800 6.318459 5.861229 7.542311 7.886261 3.918796 2.172069 7.144190 3.988388 4.929917 3.439501 4.858979 3.828298 3.076390 4.352660 0.000000 4.944266 8.728921 6.511729 10.996407 11.371023 4.069633 5.013056 7.517959 10.531026 2.687097 2.779948 3.263041 2.196109 6.324032 4.535820 3.175755 1.094645 3.448242 7.447405 6.841170 8.756631 9.083031 5.459647 4.395031 8.226726 2.153360 3.922648 5.405774 3.408680 3.657639 2.043252 5.047579 2.611579 0.000000 4.962848 7.848034 6.284916 7.635150 8.652124 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2.701630 7.189258 6.956315 7.215001 8.234865 3.476679 6.950522 7.928987 9.478276 8.431484 2.175045 3.931763 1.092915 2.173245 7.448536 8.367795 3.455427 10.695856 9.770213 8.149882 10.808606 6.639215 8.235475 6.636107 8.360803 9.618303 7.650991 4.708541 5.022514 0.000000 11.208508 5.692340 4.267434 10.638046 9.792667 6.205027 5.528150 5.240041 9.630391 4.733897 5.884051 3.446739 7.047422 6.297218 2.174063 3.917923 7.195221 8.292749 6.183550 7.556998 7.325817 8.388416 1.095350 3.438247 8.501448 8.501636 9.450983 2.180102 9.525944 4.716857 5.235391 2.493941 5.014047 6.462195 8.460252 4.659433 7.892597 7.529912 0.000000 8.488669 8.187092 6.467389 10.783827 10.810463 5.604127 5.796419 7.255087 10.197366 4.745774 5.098685 3.448252 5.493501 6.690193 3.917511 2.175042 5.318630 6.519102 7.352577 7.328385 8.453552 8.919826 3.437510 1.095794 8.415408 6.200223 7.261361 2.179657 7.105159 5.589175 5.088062 5.013936 2.494481 4.806000 6.951067 5.586190 7.127260 9.091883 4.346554 0.000000 9.967788 6.074607 6.161498 2.425849 3.980769 4.858086 4.614443 5.380491 2.697283 7.261325 6.175393 7.652434 6.796409 3.461934 8.183246 7.903230 8.189917 6.269246 3.920649 2.172991 3.437857 2.174804 8.905093 8.647239 1.093053 8.988791 7.267476 9.127645 8.568049 7.176953 8.202288 8.255768 7.749840 8.790008 5.247734 5.484053 2.531060 4.340103 9.482342 9.054010 0.000000 2.921854 11.011612 8.853622 12.419266 13.143257 5.820433 7.021102 9.760600 12.163469 5.072430 4.717289 5.687402 3.461635 8.204259 6.990303 5.306144 2.181258 3.920576 9.482569 8.389580 10.691086 10.781981 7.809428 6.346332 9.715233 1.093503 3.448347 7.532747 2.175915 5.985098 4.408976 7.528457 4.452471 2.481474 5.013645 7.243644 7.581531 11.641929 8.834493 6.418685 10.056964 0.000000 2.922310 10.355443 8.714516 9.596351 10.904127 4.857600 6.203242 9.097581 9.721827 6.046407 4.703143 7.008344 3.462260 6.795894 8.363959 6.819185 3.921996 2.178307 8.230593 6.257460 9.029115 8.595518 9.378524 8.030589 7.260691 3.447194 1.093654 9.236813 2.178897 6.671128 6.039890 8.747217 5.893255 5.016166 2.511775 6.973156 5.205794 10.106101 10.404534 8.158524 7.194851 4.346423 0.000000 10.693666 7.385111 5.959072 11.189535 10.695773 6.668653 6.347529 6.769691 10.368555 5.476579 6.289209 3.940768 7.118257 7.116799 3.443576 3.444031 7.073457 8.283701 7.307125 8.080110 8.369240 9.157599 2.180753 2.181733 9.036391 8.172795 9.244318 1.095481 9.178764 5.932425 5.916401 4.343546 4.343263 6.379409 8.574952 5.784509 8.204534 8.731903 2.515024 2.513861 9.855896 8.394108 10.176967 0.000000 C20H15ClN4O4 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 0 395.6913999999997 AuxInfo=1/0/N:28,23,24,15,16,17,18,26,27,25,20,10,21,12,13,29,22,14,11,19,1,7,6,9,8,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,26.1,27.1,28.1,29.1/rA:44ClO1O1O1O1N2NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s6s10;s10;s11;s7;s12;s12;s13;s13;s8s14;s14;s19;s9s21;s15;s16;s20s22;s17;s18;s23s24;s1s26s27;s10;s10;s15;s16;s17;s18;s7;s20;s21;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1878213 0.0777701 0.0588392 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= 21736 NPrTT= 112281 LenC2= 17086 LenP2D= 52276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 3.25D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 300 300 300 301 301 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1748.53779058670 -1748.69785272656 -0.160062139859 -1746.57659344854 2.121259278018 -1748.84588413182 -2.269290683282 -1748.65276534046 0.193118791366 -1749.10135931012 -0.448593969664 -1749.08780282562 0.013556484500 -1749.15967922208 -0.071876396458 -1749.19431006592 -0.034630843838 -1749.20180492833 -0.007494862415 -1749.20400630886 -0.002201380530 -1749.20428298760 -0.000276678740 -1749.20431536595 -0.000032378342 -1749.20438185255 -0.000066486606 -1749.20439720456 -0.000015352009 -1749.20437492651 0.000022278046 -1749.20439775729 -0.000022830781 -1749.20440053098 -0.000002773683 -1749.20440057312 -0.000000042145 -1749.20440058865 -0.000000015523 -1749.20440058972 -0.000000001073 -1749.20440058991 -0.000000000195 -1749.20440058993 -0.000000000016 -1749.20440059 23 1.741967651356e+03 -9.377312147245e+03 3.246726569464e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345862 IEndB= 345862 NGot= 402653184 MDV= 402431875 LenX= 402431875 LenY= 402323850 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= 402652412 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= 2.35D-14 1.00D-09 XBig12= 2.93D+03 3.80D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 1.69D+03 9.51D+00. 132 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 4.91D+00 3.23D-01. 132 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 7.71D-03 1.27D-02. 121 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 2.24D-06 9.43D-05. 32 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 1.70D-10 8.46D-07. 3 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 3.42D-14 2.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 684 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 352.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 569.190 14.420 327.473 -4.402 -29.078 160.987 1234.499 65.506 721.136 -22.080 -136.682 324.351 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9528.900S 2018-03-15T15:24:00.000+01:00 -100.72185 -18.81884 -18.81783 -18.80392 -18.80363 -14.22961 -14.21585 -14.09851 -14.06805 -10.01499 -10.00403 -9.99106 -9.98981 -9.98663 -9.96479 -9.96007 -9.95391 -9.95101 -9.94479 -9.94401 -9.94305 -9.94253 -9.93960 -9.93943 -9.92166 -9.92133 -9.92038 -9.92015 -9.91989 -9.20084 -7.02660 -7.01299 -7.01240 -1.12465 -1.11284 -0.98211 -0.96650 -0.95763 -0.86230 -0.83502 -0.82188 -0.79526 -0.78617 -0.77595 -0.74448 -0.73088 -0.71341 -0.70428 -0.68956 -0.67766 -0.66126 -0.65086 -0.61867 -0.58711 -0.58341 -0.56843 -0.56157 -0.55136 -0.54487 -0.52714 -0.50809 -0.49547 -0.48775 -0.48526 -0.48108 -0.47966 -0.47346 -0.46706 -0.45165 -0.44308 -0.43480 -0.43358 -0.43081 -0.43009 -0.42512 -0.41856 -0.41164 -0.40946 -0.40599 -0.39367 -0.38702 -0.37520 -0.37402 -0.36616 -0.36110 -0.35079 -0.34191 -0.33501 -0.32713 -0.31679 -0.31423 -0.29411 -0.28999 -0.28784 -0.28608 -0.28283 -0.27055 -0.26973 -0.26303 -0.26143 -0.25448 -0.25341 -0.24270 -0.24129 -0.23522 -0.21696 -0.15686 -0.14379 -0.10698 -0.07291 -0.07112 -0.05591 -0.05319 -0.04955 -0.03121 -0.02683 0.02696 0.04859 0.06244 0.06332 0.06700 0.06808 0.07823 0.08695 0.09088 0.09788 0.10782 0.11197 0.11468 0.11902 0.12246 0.12745 0.13015 0.13553 0.13684 0.14088 0.14319 0.14793 0.14906 0.15985 0.16466 0.17069 0.17748 0.18356 0.18989 0.19554 0.19660 0.20591 0.21229 0.22218 0.22875 0.23131 0.24126 0.24879 0.25005 0.25843 0.26299 0.26602 0.27272 0.27680 0.28332 0.28526 0.28964 0.29546 0.29674 0.30220 0.30630 0.31336 0.31593 0.31910 0.32517 0.32712 0.33501 0.34033 0.34378 0.34460 0.34832 0.35442 0.35740 0.35834 0.36014 0.36562 0.36618 0.36933 0.37458 0.37574 0.37761 0.38496 0.38966 0.39250 0.39882 0.40193 0.40494 0.40912 0.41633 0.41970 0.42829 0.43588 0.44147 0.45547 0.46014 0.46431 0.47381 0.48072 0.48360 0.48906 0.49855 0.50536 0.51330 0.52333 0.53147 0.53945 0.54434 0.55765 0.56492 0.57188 0.58376 0.59026 0.59388 0.59934 0.60302 0.60853 0.61175 0.61859 0.62237 0.62731 0.64883 0.65464 0.66142 0.66655 0.67247 0.67314 0.67509 0.68277 0.68678 0.69755 0.70420 0.71325 0.72749 0.73168 0.74888 0.77178 0.77638 0.80662 0.81209 0.82712 0.83692 0.85287 0.86768 0.87889 0.89283 0.90046 0.90661 0.92128 0.92673 0.93269 0.94411 0.94681 0.95967 0.97366 0.99007 1.00162 1.01765 1.02931 1.04280 1.05390 1.06724 1.07179 1.08676 1.09164 1.10225 1.10844 1.13501 1.16158 1.17469 1.18922 1.22406 1.23715 1.24268 1.27975 1.31071 1.31693 1.33671 1.36352 1.37510 1.41104 1.43808 1.44104 1.47092 1.51321 1.52708 1.56318 1.61037 1.74510 1.78180 5.85655 5.88880 5.89150 8.79323 22.20806 22.25708 22.34281 22.47981 22.52011 22.53528 22.53915 22.54162 22.54491 22.56626 22.60882 22.62101 22.63957 22.66391 22.66905 22.67287 22.68416 22.72656 22.75130 22.76488 31.32135 31.34978 31.46777 31.53617 41.44300 41.44575 41.54002 41.56378 217.69539 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 O O O O N N N N C C 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 -0.037162 -0.185954 -0.266741 -0.210032 -0.204736 -0.042638 -0.420748 0.024068 0.016135 -0.733742 0.109314 0.488605 0.335114 0.308929 -0.420602 -0.372534 -0.358554 -0.353251 0.258362 -0.287278 -0.497735 0.448204 -0.223942 -0.227797 -0.369182 -0.238793 -0.213680 -0.245346 -0.109951 0.253504 0.258685 0.245132 0.240034 0.243687 0.267698 0.378939 0.291312 0.335907 0.237238 0.230213 0.293277 0.260838 0.260717 0.234489 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 25 26 27 28 29 Cl O O O O N N N N C C C C C C C C C C C C C C C C C C C C -0.037162 -0.185954 -0.266741 -0.210032 -0.204736 -0.042638 -0.041809 0.024068 0.016135 -0.221553 0.109314 0.488605 0.335114 0.308929 -0.175470 -0.132500 -0.114867 -0.085553 0.258362 0.004033 -0.161828 0.448204 0.013296 0.002416 -0.075905 0.022045 0.047037 -0.010857 -0.109951 0.00000 -2.74557303e+00 7.50559645e-01 -7.89583360e-02 5.69189710e+02 1.44199460e+01 3.27472900e+02 -4.40249316e+00 -2.90784073e+01 1.60987465e+02 -4.2484 -0.0015 -0.0005 0.0005 1.3052 7.3202 16.3122 23.5798 28.9063 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 16.3073 23.5540 28.8891 33.9742 41.6335 50.8059 55.9502 66.6131 79.4322 96.1168 128.2085 144.3402 147.5929 163.7962 176.9897 191.0474 229.4501 240.0990 280.3107 304.4949 311.2094 353.9402 357.6988 372.4561 381.7381 402.0825 405.0311 409.5863 439.6275 447.8186 476.6701 490.6262 496.2790 513.3655 525.3441 529.7403 604.7315 616.8897 619.7426 626.1428 650.3647 661.1777 673.7363 694.4470 703.7012 706.0228 718.1306 724.4857 743.3835 754.1843 776.8898 798.4403 811.9980 826.4607 843.1599 849.6119 852.4357 859.4005 889.9778 909.9199 951.8621 954.7781 963.1784 977.3193 979.6517 990.5699 993.8588 999.7487 1008.5836 1014.1418 1028.6487 1048.4773 1076.2269 1084.8924 1091.8881 1101.2424 1117.8415 1136.8945 1166.7260 1171.0220 1176.9927 1189.3014 1192.7040 1200.5027 1211.3462 1231.9077 1276.9590 1296.1028 1299.8052 1310.0212 1336.1142 1342.4594 1359.6468 1363.0874 1380.9122 1389.0932 1401.4941 1441.4624 1447.2846 1470.3624 1478.8005 1482.3032 1496.4863 1519.0819 1522.9077 1572.4039 1582.6396 1592.7685 1597.3846 1612.6027 1621.4781 2982.4750 3047.2734 3124.4554 3127.4462 3139.5864 3147.7445 3150.2604 3161.5934 3167.3256 3173.7617 3180.2920 3181.2836 3189.0755 3202.4982 3233.5581 7.3930 6.1287 7.1537 8.4337 5.2392 4.1536 10.5218 9.3154 10.3780 7.8633 7.7133 8.2534 9.3556 5.6441 6.0982 9.6203 6.9337 6.7300 5.0865 8.4676 7.6649 4.7264 7.8952 5.4698 7.1439 3.8612 3.1958 3.1885 3.9533 4.0391 3.3721 7.2685 5.7250 3.6729 4.9892 3.8107 4.8242 6.5595 6.2926 7.1869 7.7009 6.3560 6.8974 6.7899 1.9706 7.5294 3.9099 4.6458 1.7640 11.5882 4.5474 1.6450 1.6920 1.4131 2.1981 2.5368 1.2508 1.4516 5.5274 1.5409 1.7027 1.8426 1.4118 1.3937 1.3784 5.9440 4.0128 1.3661 1.3247 2.9975 2.2783 2.1871 2.7518 2.1502 2.4848 4.0809 1.3768 1.3416 2.9861 1.5686 1.1433 1.1364 1.4977 1.6679 5.4719 1.8178 1.5334 1.3100 2.1223 3.0171 1.2945 4.6256 5.5235 6.2089 7.7176 4.6477 4.2611 2.1847 5.8794 2.1385 2.4701 2.2439 1.7640 2.3521 6.1964 7.1562 4.6978 5.9705 6.1213 5.9699 7.3709 1.0666 1.0932 1.0856 1.0881 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