Gaussian 09 GINC-KIMIK2073 CBGUSER 000284929 EM64L-G09RevD.01 29-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 304.21489999999983 0 1 AuxInfo=1/0/N:15,24,20,19,22,23,17,16,18,21,8,12,10,11,14,7,6,13,9,5,4,2,1,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,23.1/rA:38O1O1ONN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s1s6;s9;s4;s10;s2s7s12;s3s11;s8;s10;s12;s11;s16;s17s19;s14;s18;s21s22;s3;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13488.inp" -scrdir="/scratch/" chk=000284929.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 000284929 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 4 5 5 6 6 7 8 9 10 10 11 11 12 12 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 24 24 9 13 14 24 6 8 11 7 8 7 9 13 15 10 12 16 14 18 13 17 21 25 26 27 19 28 20 29 22 30 20 31 32 23 33 23 34 35 36 37 38 1.2131 1.2076 1.3789 1.4542 1.4001 1.4186 1.4349 1.3832 1.3625 1.411 1.4701 1.4819 1.4736 1.5016 1.4096 1.3994 1.412 1.4096 1.51 1.3983 1.4083 1.1019 1.1052 1.106 1.4009 1.095 1.4013 1.0956 1.3918 1.0925 1.3948 1.0902 1.0905 1.3907 1.0901 1.4035 1.0895 1.0911 1.0979 1.0923 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 6 6 8 7 4 4 7 5 5 6 4 4 5 1 1 6 9 9 12 4 4 14 10 10 13 2 2 7 3 3 11 8 8 8 25 25 26 10 10 19 12 12 20 11 11 22 16 16 20 17 17 19 14 14 23 18 18 23 21 21 22 3 3 3 36 36 37 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 22 22 22 23 23 23 24 24 24 24 24 24 24 8 11 11 8 7 9 9 6 13 13 5 15 15 6 10 10 12 16 16 14 18 18 13 17 17 7 12 12 11 21 21 25 26 27 26 27 27 19 28 28 20 29 29 22 30 30 20 31 31 19 32 32 23 33 33 23 34 34 22 35 35 36 37 38 37 38 38 117.5794 106.7928 126.8649 126.3328 106.3621 105.9686 129.7995 124.2317 110.5649 126.5606 122.8743 110.3095 123.3961 126.2939 123.9128 122.4302 113.6564 122.7122 117.5534 119.7341 121.9819 118.885 119.1133 122.9577 119.5883 117.4539 124.7622 121.6924 113.545 125.9735 113.5219 120.3228 111.8296 110.8814 111.9575 107.0587 107.4366 107.4242 120.3448 119.2751 120.3801 120.4175 119.2116 120.3708 120.1808 119.4073 120.4103 119.9345 119.7778 120.2877 119.9807 119.7367 120.2826 119.606 118.7468 121.6452 120.2983 119.8399 119.8612 120.409 119.8223 119.7638 102.1836 112.0053 108.5201 110.9697 110.9364 111.8168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 14 14 14 8 8 11 11 6 6 11 11 6 6 8 8 8 8 7 7 4 4 9 9 4 4 7 7 5 5 6 6 4 4 4 5 5 5 1 1 6 6 9 9 16 16 9 9 12 12 4 4 18 18 4 4 14 14 10 10 17 17 10 10 13 13 3 3 11 11 10 10 28 28 12 12 29 29 11 11 30 30 16 16 31 31 14 14 33 33 18 18 34 34 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 14 14 24 24 24 6 6 6 6 8 8 8 8 11 11 11 11 7 7 8 8 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 14 14 14 14 18 18 18 18 13 13 13 13 17 17 17 17 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 23 11 21 36 37 38 7 9 7 9 5 15 5 15 14 18 14 18 6 13 4 15 5 13 5 13 1 10 1 10 2 12 2 12 25 26 27 25 26 27 12 16 12 16 13 17 13 17 19 28 19 28 3 21 3 21 22 30 22 30 2 7 2 7 20 29 20 29 23 33 23 33 20 31 20 31 19 32 19 32 23 34 23 34 17 32 17 32 22 35 22 35 21 35 21 35 47.8245 -137.0973 146.3008 27.4752 -96.4502 -0.4399 179.3929 -179.3666 0.4662 0.4685 -179.7649 179.4025 -0.8308 -119.2231 62.4088 62.0525 -116.3156 0.007 179.8395 -0.293 179.9488 0.2783 -179.5615 -179.5663 0.5939 -1.6704 178.5974 178.1352 -1.597 0.6077 -179.1605 -179.579 0.6527 66.9897 -173.6013 -53.6433 -113.2818 6.1272 126.0851 -178.3189 1.4823 1.4178 -178.781 -0.2588 179.7536 179.9441 -0.0434 -179.8283 0.114 -0.0209 179.9214 -0.4988 -175.2699 177.8657 3.0945 176.0399 -4.4063 -2.3757 177.1781 179.4192 -0.8045 -0.593 179.1833 0.0705 -179.8974 -179.9177 0.1144 -177.0125 3.4992 -1.6262 178.8855 0.0587 -179.9897 -179.883 0.0687 -0.033 179.9946 179.9345 -0.0378 0.1977 179.921 -179.3517 0.3716 -0.0317 179.9404 -179.9832 -0.011 -0.5893 -179.7888 178.8837 -0.3157 1.3107 -179.4894 -178.4125 0.7874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 228 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 12999 LenP2D= 41719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.40D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00477 0.00874 0.00998 0.01212 0.01305 0.01429 0.01463 0.01545 0.01612 0.01741 0.01762 0.01969 0.02004 0.02061 0.02079 0.02087 0.02088 0.02089 0.02097 0.02108 0.02112 0.02124 0.02128 0.02131 0.02166 0.02778 0.02914 0.04147 0.04467 0.04723 0.07375 0.07653 0.10107 0.10635 0.15308 0.15969 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16015 0.16069 0.16202 0.17627 0.20986 0.21988 0.22001 0.22600 0.22827 0.23580 0.24487 0.24601 0.24914 0.24972 0.24983 0.24996 0.25004 0.25014 0.25036 0.25302 0.26502 0.29978 0.31205 0.33034 0.33106 0.33366 0.33511 0.33923 0.34174 0.34224 0.34253 0.34449 0.34520 0.34635 0.34691 0.34762 0.34793 0.34854 0.34923 0.35380 0.37003 0.37819 0.39434 0.40144 0.40287 0.41295 0.41590 0.41886 0.43286 0.43779 0.44586 0.45150 0.45562 0.45762 0.45975 0.46474 0.46630 0.47795 0.49169 0.51609 0.52380 0.77880 0.99712 RFO step: Lambda=-1.11418870D-07. 1 2 0.00129476 0.00000091 0.00000061 0.00000016 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 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 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 2.40968 2.39526 2.65325 2.80138 2.64915 2.66541 2.73242 2.63701 2.56034 2.66974 2.76384 2.79069 2.82253 2.84209 2.70269 2.67427 2.68758 2.67151 2.85757 2.67294 2.67475 2.08842 2.07835 2.08933 2.66590 2.06899 2.66675 2.06887 2.66109 2.06926 2.67611 2.06951 2.06955 2.66176 2.06755 2.67678 2.06786 2.06956 2.08024 2.08767 2.08630 2.07045 1.86629 2.23878 2.17578 1.83979 1.83979 2.25549 2.18507 1.93569 2.22120 2.12629 1.94320 2.14914 2.19084 2.15943 2.13684 1.98672 2.13003 2.06453 2.08861 2.10928 2.07611 2.09543 2.13479 2.08422 2.06414 2.15787 2.12488 2.00043 2.17441 2.02778 2.08006 1.94674 1.89297 1.94427 1.90308 1.87234 1.90379 2.10209 2.06144 2.11966 2.10403 2.05853 2.12063 2.10242 2.07297 2.10777 2.09327 2.09447 2.09544 2.09415 2.09377 2.09527 2.10238 2.05681 2.12387 2.08621 2.09404 2.10291 2.09915 2.08690 2.09703 1.83152 1.93402 1.94047 1.92048 1.91101 1.92431 0.80381 -2.38481 2.63233 0.56004 -1.58651 0.00128 -3.06156 -3.06899 0.15136 0.00137 -3.13559 3.07489 -0.06208 -1.98507 1.23040 1.23951 -1.82820 0.00429 -3.14082 -0.00344 3.13340 -0.00348 3.14141 3.06347 -0.07483 0.01618 3.13707 -3.03247 0.08842 0.01997 -3.12415 -3.12548 0.01357 0.98436 3.08045 -1.10728 -2.15194 -0.05585 2.03961 3.07432 -0.06319 -0.04687 3.09881 -0.00604 -3.13865 3.13141 -0.00120 3.14024 -0.00057 0.00263 -3.13817 0.06557 -3.02769 3.13247 0.03921 3.04752 -0.08686 -0.02080 3.12801 -3.11971 0.02437 0.01301 -3.12610 -0.00140 3.13853 -3.13438 0.00555 -3.12306 0.03562 -0.02580 3.13287 -0.00147 3.14020 3.13931 -0.00221 0.00258 -3.14043 -3.13729 0.00289 -0.01139 3.13709 3.12284 -0.01186 -0.00114 -3.14131 3.14038 0.00021 -0.00621 -3.13231 3.11763 -0.00847 0.02495 -3.13222 -3.12357 0.00244 -0.00007 -0.00006 0.00000 -0.00003 -0.00004 -0.00004 -0.00001 -0.00004 0.00007 0.00005 0.00000 0.00000 -0.00004 -0.00006 0.00001 -0.00003 0.00000 -0.00001 -0.00005 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00005 -0.00004 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00005 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00002 -0.00003 0.00001 0.00003 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 0.00003 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00004 -0.00002 -0.00008 -0.00010 -0.00007 -0.00009 -0.00002 0.00010 0.00009 -0.00003 -0.00004 -0.00008 -0.00018 0.00000 -0.00006 -0.00005 -0.00001 -0.00023 -0.00003 -0.00004 -0.00003 0.00002 0.00004 -0.00006 -0.00001 -0.00008 0.00000 -0.00005 -0.00002 -0.00006 -0.00002 -0.00002 -0.00002 -0.00004 -0.00010 -0.00001 -0.00001 0.00001 -0.00010 -0.00005 0.00002 0.00005 0.00003 -0.00003 -0.00007 -0.00003 0.00020 -0.00009 0.00003 0.00009 -0.00012 0.00002 0.00003 -0.00005 -0.00011 -0.00007 0.00019 -0.00008 0.00006 0.00003 -0.00001 0.00007 -0.00004 -0.00004 0.00000 0.00004 -0.00015 -0.00005 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0.00003 0.00021 0.00018 0.00021 0.00018 0.00004 0.00002 0.00004 0.00002 -0.00005 0.00003 -0.00008 0.00000 -0.00011 -0.00019 -0.00008 -0.00016 0.00003 0.00004 0.00006 0.00000 0.00000 -0.00004 0.00004 -0.00006 0.00006 0.00006 0.00002 0.00002 -0.00004 -0.00005 0.00004 0.00000 0.00004 -0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00004 0.00002 0.00003 -0.00004 0.00005 0.00001 0.00002 -0.00001 -0.00004 0.00009 -0.00004 -0.00004 0.00005 -0.00001 -0.00006 0.00000 0.00006 -0.00004 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00004 -0.00008 0.00005 0.00001 0.00008 0.00003 -0.00005 0.00000 -0.00001 -0.00005 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00010 -0.00002 0.00012 0.00001 -0.00005 0.00004 0.00125 0.00083 0.00019 0.00025 0.00012 -0.00005 -0.00035 -0.00026 -0.00056 0.00010 0.00012 0.00030 0.00032 0.00003 0.00008 -0.00021 -0.00016 0.00007 0.00008 -0.00011 -0.00013 -0.00001 -0.00002 0.00028 0.00026 0.00020 -0.00002 -0.00015 -0.00037 -0.00033 0.00002 -0.00031 0.00003 -0.00042 -0.00035 -0.00043 -0.00040 -0.00033 -0.00040 -0.00001 -0.00002 0.00021 0.00019 0.00006 -0.00002 0.00007 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00057 -0.00013 -0.00062 -0.00018 0.00020 -0.00005 0.00025 0.00000 0.00016 -0.00018 0.00023 -0.00011 0.00001 0.00002 -0.00006 -0.00005 0.00041 0.00029 0.00001 -0.00011 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00013 -0.00012 0.00012 0.00013 0.00001 -0.00001 0.00003 0.00002 0.00011 -0.00006 0.00024 0.00007 -0.00005 0.00012 -0.00006 0.00011 -0.00004 0.00000 0.00003 -0.00007 -0.00010 -0.00011 -0.00005 -0.00008 0.00016 0.00015 0.00000 -0.00002 -0.00012 -0.00022 0.00004 -0.00005 -0.00001 -0.00003 -0.00026 -0.00001 -0.00005 -0.00002 0.00002 0.00004 -0.00005 -0.00001 -0.00006 -0.00001 -0.00003 -0.00003 -0.00005 -0.00001 -0.00001 0.00001 -0.00004 -0.00009 -0.00001 -0.00001 0.00000 -0.00007 -0.00004 -0.00002 0.00007 0.00006 -0.00007 -0.00002 -0.00002 0.00022 -0.00010 -0.00001 0.00017 -0.00017 -0.00002 0.00008 -0.00006 -0.00018 -0.00007 0.00025 -0.00012 0.00009 0.00003 -0.00002 0.00008 -0.00003 -0.00002 -0.00002 0.00004 -0.00017 -0.00006 0.00023 -0.00008 -0.00003 0.00009 0.00021 0.00011 -0.00012 -0.00010 0.00002 -0.00012 -0.00004 0.00002 0.00001 -0.00003 0.00004 -0.00001 -0.00005 0.00011 -0.00007 0.00002 0.00005 -0.00007 0.00004 0.00003 -0.00006 -0.00008 0.00016 -0.00008 0.00007 -0.00005 -0.00002 0.00000 0.00000 -0.00001 -0.00009 0.00002 0.00003 -0.00004 -0.00008 0.00014 0.00193 0.00149 -0.00001 0.00008 -0.00014 0.00031 -0.00109 -0.00068 -0.00208 -0.00025 -0.00027 0.00069 0.00067 0.00016 -0.00019 -0.00099 -0.00134 0.00012 -0.00014 0.00008 0.00010 -0.00027 -0.00003 0.00107 0.00132 0.00038 0.00055 -0.00128 -0.00111 -0.00029 -0.00039 -0.00058 -0.00068 0.00004 0.00011 -0.00005 0.00001 0.00009 -0.00007 0.00056 0.00052 0.00040 0.00035 0.00010 0.00003 0.00014 0.00007 0.00002 0.00005 -0.00003 0.00000 -0.00101 -0.00055 -0.00065 -0.00020 0.00045 0.00020 0.00010 -0.00014 -0.00008 0.00001 -0.00001 0.00008 -0.00006 -0.00005 -0.00013 -0.00011 0.00053 0.00045 0.00011 0.00003 -0.00004 -0.00006 -0.00006 -0.00009 0.00000 0.00004 -0.00002 0.00002 0.00008 0.00006 0.00033 0.00031 0.00005 0.00001 0.00008 0.00004 0.00006 -0.00003 0.00015 0.00006 -0.00016 -0.00007 -0.00014 -0.00005 2.40964 2.39526 2.65328 2.80131 2.64904 2.66530 2.73236 2.63692 2.56051 2.66989 2.76383 2.79067 2.82241 2.84187 2.70273 2.67422 2.68756 2.67147 2.85731 2.67293 2.67470 2.08840 2.07837 2.08937 2.66585 2.06898 2.66669 2.06886 2.66106 2.06923 2.67606 2.06950 2.06954 2.66177 2.06752 2.67669 2.06786 2.06955 2.08024 2.08760 2.08626 2.07043 1.86637 2.23884 2.17572 1.83977 1.83977 2.25571 2.18497 1.93568 2.22137 2.12612 1.94318 2.14922 2.19078 2.15925 2.13677 1.98697 2.12991 2.06462 2.08864 2.10925 2.07619 2.09540 2.13477 2.08420 2.06418 2.15770 2.12482 2.00066 2.17433 2.02775 2.08015 1.94694 1.89307 1.94416 1.90298 1.87236 1.90367 2.10205 2.06146 2.11968 2.10400 2.05857 2.12062 2.10237 2.07309 2.10771 2.09329 2.09452 2.09537 2.09418 2.09380 2.09520 2.10230 2.05697 2.12379 2.08629 2.09399 2.10289 2.09915 2.08691 2.09702 1.83143 1.93404 1.94049 1.92044 1.91092 1.92445 0.80574 -2.38332 2.63233 0.56012 -1.58665 0.00159 -3.06266 -3.06966 0.14928 0.00112 -3.13587 3.07558 -0.06140 -1.98491 1.23022 1.23852 -1.82954 0.00441 -3.14096 -0.00335 3.13350 -0.00375 3.14138 3.06455 -0.07351 0.01656 3.13762 -3.03375 0.08731 0.01968 -3.12454 -3.12606 0.01290 0.98440 3.08056 -1.10732 -2.15193 -0.05577 2.03954 3.07488 -0.06267 -0.04648 3.09916 -0.00594 -3.13862 3.13156 -0.00113 3.14026 -0.00052 0.00261 -3.13817 0.06457 -3.02824 3.13182 0.03902 3.04796 -0.08666 -0.02069 3.12787 -3.11979 0.02438 0.01299 -3.12602 -0.00146 3.13848 -3.13450 0.00544 -3.12252 0.03607 -0.02569 3.13290 -0.00151 3.14013 3.13925 -0.00230 0.00258 -3.14040 -3.13730 0.00291 -0.01131 3.13715 3.12316 -0.01155 -0.00109 -3.14130 3.14046 0.00025 -0.00614 -3.13234 3.11779 -0.00841 0.02479 -3.13229 -3.12371 0.00239 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000017 0.006135 0.001295 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.790497e-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 1 2 3 3 4 4 4 5 5 6 6 7 8 9 10 10 11 11 12 12 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 24 24 9 13 14 24 6 8 11 7 8 7 9 13 15 10 12 16 14 18 13 17 21 25 26 27 19 28 20 29 22 30 20 31 32 23 33 23 34 35 36 37 38 1.2751 1.2675 1.404 1.4824 1.4019 1.4105 1.4459 1.3954 1.3549 1.4128 1.4626 1.4768 1.4936 1.504 1.4302 1.4152 1.4222 1.4137 1.5122 1.4145 1.4154 1.1051 1.0998 1.1056 1.4107 1.0949 1.4112 1.0948 1.4082 1.095 1.4161 1.0951 1.0952 1.4085 1.0941 1.4165 1.0943 1.0952 1.1008 1.1047 1.104 -DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 14 6 6 8 7 4 4 7 5 5 6 4 4 5 1 1 6 9 9 12 4 4 14 10 10 13 2 2 7 3 3 11 8 8 8 25 25 26 10 10 19 12 12 20 11 11 22 16 16 20 17 17 19 14 14 23 18 18 23 21 21 22 3 3 3 36 36 37 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 22 22 22 23 23 23 24 24 24 24 24 24 24 8 11 11 8 7 9 9 6 13 13 5 15 15 6 10 10 12 16 16 14 18 18 13 17 17 7 12 12 11 21 21 25 26 27 26 27 27 19 28 28 20 29 29 22 30 30 20 31 31 19 32 32 23 33 33 23 34 34 22 35 35 36 37 38 37 38 38 118.6281 106.9308 128.2729 124.6632 105.4123 105.4125 129.23 125.1951 110.907 127.2654 121.8273 111.3369 123.1366 125.5259 123.7262 122.4321 113.8306 122.042 118.2889 119.6687 120.8526 118.9524 120.0592 122.3145 119.4171 118.2664 123.6371 121.7465 114.6163 124.5846 116.1831 119.1786 111.5398 108.459 111.3987 109.0383 107.277 109.0791 120.4407 118.1116 121.4477 120.5518 117.9451 121.503 120.4596 118.7726 120.7664 119.9357 120.0045 120.0598 119.9857 119.9643 120.0499 120.4574 117.8463 121.6888 119.5312 119.9796 120.488 120.2725 119.5707 120.1509 104.9382 110.8113 111.1805 110.0352 109.4925 110.2547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 14 14 14 8 8 11 11 6 6 11 11 6 6 8 8 8 8 7 7 4 4 9 9 4 4 7 7 5 5 6 6 4 4 4 5 5 5 1 1 6 6 9 9 16 16 9 9 12 12 4 4 18 18 4 4 14 14 10 10 17 17 10 10 13 13 3 3 11 11 10 10 28 28 12 12 29 29 11 11 30 30 16 16 31 31 14 14 33 33 18 18 34 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 14 14 24 24 24 6 6 6 6 8 8 8 8 11 11 11 11 7 7 8 8 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 14 14 14 14 18 18 18 18 13 13 13 13 17 17 17 17 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 11 21 36 37 38 7 9 7 9 5 15 5 15 14 18 14 18 6 13 4 15 5 13 5 13 1 10 1 10 2 12 2 12 25 26 27 25 26 27 12 16 12 16 13 17 13 17 19 28 19 28 3 21 3 21 22 30 22 30 2 7 2 7 20 29 20 29 23 33 23 33 20 31 20 31 19 32 19 32 23 34 23 34 17 32 17 32 22 35 22 35 21 35 21 46.0548 -136.6396 150.8215 32.0881 -90.9002 0.0733 -175.4146 -175.8399 8.6722 0.0787 -179.6563 176.1783 -3.5567 -113.7361 70.4969 71.0187 -104.7483 0.2456 -179.9557 -0.197 179.5304 -0.1993 179.9893 175.5242 -4.2872 0.9273 179.7409 -173.7477 5.0659 1.1444 -179.0009 -179.077 0.7777 56.3995 176.4967 -63.4423 -123.2972 -3.2001 116.861 176.1453 -3.6206 -2.6856 177.5485 -0.3459 -179.8315 179.4168 -0.0688 179.9226 -0.0326 0.151 -179.8042 3.757 -173.4736 179.4774 2.2468 174.6099 -4.9766 -1.1915 179.2221 -178.746 1.3963 0.7453 -179.1125 -0.0801 179.8243 -179.5865 0.3179 -178.9379 2.041 -1.4785 179.5004 -0.0842 179.9199 179.8694 -0.1265 0.1477 -179.9337 -179.7532 0.1654 -0.6527 179.7423 178.9255 -0.6796 -0.0654 -179.9839 179.9305 0.012 -0.3556 -179.4682 178.6272 -0.4855 1.4294 -179.4631 -178.9676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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2.182699 1.095162 5.749085 5.465133 7.065273 5.725805 8.068508 11.156926 4.350169 10.584622 11.907493 2.523842 2.521754 0.000000 4.906458 6.808266 2.061727 4.076663 5.015003 4.509159 5.042649 4.432495 4.919183 5.896976 4.115473 6.353798 6.002789 3.299579 4.788686 6.743138 7.519839 5.450066 7.850474 8.196632 4.225710 6.048915 5.533285 1.100817 5.507497 5.466245 4.068006 6.718132 8.048837 6.200079 8.611503 9.165996 4.156690 7.124901 6.338320 0.000000 3.106486 6.036140 2.140513 2.987872 4.424863 3.160811 4.056768 3.846764 3.259010 4.358636 2.998082 5.078321 5.002164 2.630441 4.627253 5.133920 6.307685 4.195133 6.352944 6.862347 3.700842 4.927815 4.725406 1.104749 5.184603 5.473191 4.237763 5.018106 7.000596 4.826791 7.092668 7.890030 4.029325 5.934772 5.637490 1.807084 0.000000 4.183688 5.144576 2.144556 2.656539 3.224051 3.018878 3.317525 2.800201 3.797128 4.733267 3.240797 4.961460 4.369281 3.023486 3.457902 5.838923 6.203251 4.635026 6.922478 7.079565 4.344328 5.582904 5.459908 1.104024 4.303630 4.070329 3.060716 6.030832 6.644519 5.159401 7.825187 8.070760 4.677469 6.628722 6.446893 1.800482 1.812133 0.000000 0.4633520 0.1675824 0.1420211 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= 259 259 259 259 259 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 12988 LenP2D= 41672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.43D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 259 259 259 260 260 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1065.82242508273 -1065.22786026750 0.594564815231 -1065.75672122752 -0.528860960021 -1064.37088159800 1.385839629519 -1066.17132010824 -1.800438510239 -1066.18434617406 -0.013026065828 -1066.20800275319 -0.023656579122 -1066.21021131814 -0.002208564957 -1066.21049127035 -0.000279952207 -1066.21052666244 -0.000035392095 -1066.21053364518 -0.000006982732 -1066.21057943624 -0.000045791061 -1066.21058911440 -0.000009678164 -1066.21058734608 0.000001768317 -1066.21058943753 -0.000002091444 -1066.21058947485 -0.000000037320 -1066.21058947622 -0.000000001369 -1066.21058947629 -0.000000000075 -1066.21058947634 -0.000000000052 -1066.21058947637 -0.000000000028 -1066.21058948 20 1.062177445600e+03 -6.425482637952e+03 2.327029812493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 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. -7.88336802e-01 -1.31643305e+00 1.06147189e-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 8 8 8 7 7 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 -0.044283605 -0.071229927 0.018115798 0.044500685 0.070261271 -0.016004793 -0.004257213 0.003852368 -0.004544908 0.004341072 0.006434626 -0.003161018 -0.011088594 0.008081808 -0.001635659 0.007112280 0.001622511 0.000669306 -0.004206276 -0.003115730 0.001352323 0.018408650 -0.007461079 -0.000502265 0.034951578 0.064612180 -0.017881953 -0.008240941 -0.001086101 0.000443287 0.001110631 -0.000766010 0.003952310 -0.001472289 0.008589678 -0.001821693 -0.045239465 -0.064135866 0.014542058 -0.011661268 -0.000376706 0.004575833 -0.011327947 0.010610067 -0.004567325 -0.001517400 -0.011946103 0.002784017 0.011245633 0.005944128 -0.001579291 0.006606570 0.003373021 0.001835029 -0.000777986 -0.012704135 0.002764527 0.011702542 0.005970148 -0.001676273 -0.001263024 -0.000200093 -0.000256336 -0.001563938 -0.005494370 0.010481318 -0.009805821 -0.006991584 0.004062066 -0.004154905 0.006843243 -0.011968113 -0.001971485 -0.001324972 0.002488906 0.003705104 -0.003498438 0.001552404 -0.000310385 -0.000908415 0.001211101 -0.001499764 0.001107687 -0.000173255 -0.002032371 0.000549153 -0.000043798 0.000720048 0.001237913 0.000299945 0.001713893 -0.002886225 0.000537820 0.003228437 -0.000372833 -0.000033304 -0.000434696 0.000731728 -0.002605333 -0.000112953 -0.001082515 0.003282131 -0.002372419 -0.001699021 0.000503939 0.007125254 0.000090876 -0.004956793 0.004907151 -0.005208875 0.001501670 0.008215216 0.002576594 -0.003543679 0.071229927 0.016100847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1066.22691754714 -1066.22694604325 -0.000028496108 -1066.22694361424 0.000002429013 -1066.22694639531 -0.000002781076 -1066.22694641342 -0.000000018104 -1066.22694644742 -0.000000034008 -1066.22694645059 -0.000000003168 -1066.22694645073 -0.000000000140 -1066.22694645077 -0.000000000038 -1066.22694645 9 1.061149989173e+03 -6.399753973294e+03 2.314789560412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 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 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 -18.802065 -18.768998 -18.762381 -14.091957 -14.012679 -10.010646 -10.000981 -9.992569 -9.985422 -9.971181 -9.968159 -9.956465 -9.953888 -9.940297 -9.938514 -9.930456 -9.930151 -9.929978 -9.927097 -9.926482 -9.925504 -9.922239 -9.922184 -9.912194 -0.980330 -0.970401 -0.957753 -0.953114 -0.849382 -0.806368 -0.790095 -0.757869 -0.713798 -0.704923 -0.702918 -0.700343 -0.666436 -0.645090 -0.635774 -0.598116 -0.583187 -0.575810 -0.568012 -0.538852 -0.526876 -0.505681 -0.492060 -0.480903 -0.459611 -0.457307 -0.435701 -0.433899 -0.429376 -0.422972 -0.416366 -0.414608 -0.401807 -0.397192 -0.394128 -0.392007 -0.381255 -0.379098 -0.368667 -0.365293 -0.362731 -0.361190 -0.350299 -0.344368 -0.336953 -0.336004 -0.324929 -0.320711 -0.307333 -0.277313 -0.265421 -0.254841 -0.252344 -0.247145 -0.236334 -0.230756 -0.220445 -0.216748 -0.211506 -0.142935 -0.082783 -0.063648 -0.054276 -0.047310 -0.032076 -0.000119 0.024168 0.046072 0.065986 0.075882 0.077879 0.096004 0.098710 0.103900 0.116859 0.121315 0.123025 0.124068 0.125201 0.132463 0.136490 0.139440 0.144355 0.149825 0.155750 0.166846 0.167390 0.170899 0.172497 0.179610 0.187313 0.193043 0.198341 0.206456 0.215221 0.222805 0.224260 0.232120 0.235468 0.237857 0.251441 0.255913 0.257891 0.264887 0.267620 0.273412 0.279494 0.288420 0.290233 0.293802 0.301651 0.302786 0.306589 0.316735 0.323885 0.333449 0.342636 0.343990 0.346867 0.348056 0.351736 0.357218 0.361935 0.365579 0.373179 0.374267 0.378435 0.385692 0.389204 0.391007 0.393375 0.401783 0.404826 0.412938 0.423951 0.426922 0.434585 0.439879 0.447402 0.454473 0.469247 0.474471 0.478751 0.486484 0.494618 0.496697 0.506719 0.512234 0.522179 0.536427 0.538585 0.544597 0.558848 0.569320 0.577027 0.598212 0.601587 0.608227 0.615598 0.619661 0.623187 0.633371 0.659338 0.666395 0.678412 0.691461 0.701408 0.717290 0.744795 0.747074 0.770814 0.784399 0.801461 0.811040 0.828459 0.841212 0.854470 0.861490 0.874101 0.899495 0.914840 0.927239 0.932242 0.937388 0.948570 0.957597 0.970088 0.973242 0.987712 0.999676 1.003986 1.020089 1.045212 1.058865 1.076792 1.079499 1.093877 1.099931 1.114977 1.124061 1.137120 1.147416 1.153940 1.173274 1.182319 1.198169 1.214219 1.222363 1.251545 1.265431 1.287039 1.304111 1.320788 1.457711 1.462930 1.480161 1.544888 1.682199 1.759809 1.776065 22.252080 22.314117 22.448674 22.457152 22.512371 22.525187 22.560116 22.563693 22.566589 22.585353 22.618119 22.631806 22.649269 22.657481 22.684067 22.699974 22.738944 22.757398 22.768734 31.522963 31.557428 41.539993 41.557988 41.565992 29.116879 29.116864 29.116869 22.043826 22.046027 15.954394 15.954473 15.955545 15.955809 15.955164 15.951350 15.958272 15.951017 15.952391 15.952575 15.955224 15.955769 15.954439 15.953789 15.955978 15.953814 15.955688 15.954296 15.954874 2.218265 2.282056 2.530552 2.525661 1.998405 1.553844 1.636143 1.631883 1.590148 1.704702 1.675571 1.730292 1.591072 1.680144 1.825221 1.622471 1.623048 1.584853 1.503813 1.563635 1.587177 1.572473 1.390228 1.540405 1.304826 1.690059 1.426933 1.518313 1.331677 1.269949 1.265478 1.401569 1.268799 1.251590 1.260509 1.107096 1.595707 2.277812 1.918966 1.318800 1.403906 1.365178 1.151240 1.378634 1.384808 1.537311 1.413367 1.572810 1.766382 1.642995 1.886411 1.614201 1.516193 1.319278 1.678348 1.501752 2.235541 1.963536 2.297634 1.967465 1.607637 1.524894 1.525105 1.630731 1.819544 2.053968 1.988242 1.872967 1.671869 1.359340 1.752598 1.384790 1.286857 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N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13255 0.85911 0.97644 0.87583 1.26269 1.12945 0.96502 0.36253 0.27449 0.35620 1.13257 0.85910 0.98097 0.86807 1.26739 1.13947 0.94608 0.35611 0.27022 0.33938 1.13231 0.85941 0.94007 0.91198 1.10260 1.29335 1.03484 0.29747 0.47298 0.24721 1.15921 0.83088 0.82234 0.77986 0.98039 0.99059 1.11292 0.11447 0.12146 0.42208 1.15986 0.83015 0.89481 0.77962 0.91233 1.11638 0.86637 -0.08067 0.24479 0.27821 1.17429 0.81378 0.75407 0.35819 0.80646 0.94812 0.85212 -0.04738 -0.04416 0.23023 1.17432 0.81376 0.75702 0.46635 0.92170 0.86041 0.81930 0.00263 0.13885 0.22149 1.17448 0.81403 0.78262 0.29716 0.92760 0.79729 0.79511 -0.02612 0.06495 0.19668 1.17453 0.81365 0.78212 0.36647 0.92033 0.87357 0.70802 0.13640 0.16042 0.18628 1.17435 0.81374 0.75048 0.49764 0.89828 0.92556 0.78353 -0.21069 -0.22434 0.22579 1.17429 0.81403 0.75492 0.34372 0.81782 0.84891 0.93263 -0.01406 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0.74739 0.70871 0.74321 0.97020 0.91335 0.08737 0.19253 0.17802 0.50451 0.24634 0.50493 0.22585 0.50307 0.22827 0.51028 0.19832 0.50962 0.19657 0.51294 0.23304 0.51492 0.24489 0.51486 0.24407 0.51037 0.23159 0.51455 0.24983 0.51485 0.25014 0.51284 0.24410 0.51088 0.24372 0.51456 0.24190 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 O O O N N 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 -0.194315 -0.159357 -0.292209 -0.334192 -0.001866 0.154274 -0.175827 0.176192 -0.121780 0.365677 0.306854 0.292910 -0.137448 0.205682 -0.776146 -0.387999 -0.374627 -0.329160 -0.233486 -0.234072 -0.341942 -0.239065 -0.206844 -0.529434 0.249142 0.269222 0.268664 0.291400 0.293819 0.254019 0.240189 0.241065 0.258039 0.235618 0.235007 0.243056 0.245396 0.243544 0.00000 -7.45863059e-01 -1.35044955e+00 2.61041377e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8958 -3.4325 0.6635 3.9770 -116.9340 -150.1523 -130.5749 -14.3962 -1.6978 0.9563 15.6197 -17.5986 1.9788 -14.3962 -1.6978 0.9563 58.6295 -14.4649 3.0271 -24.6164 -73.3211 33.0207 -17.3289 1.8747 12.0407 4.3456 -6406.1159 -2250.8704 -853.8068 7.1832 -119.1231 -191.6692 170.8835 -126.3177 163.5044 -1478.7890 -1418.9962 -518.9153 11.0991 -6.4047 67.9279 0 -1066.2269465 7.989E-9 3.435E-5 11.6128834,-13.0841073,1.4712239,-10.7032062,-1.2622937,0.7110115 C01 [X(C19H14N2O3)] -0.7458631 -1.3504495 0.2610414 @ 0.000026089 0.000071051 -0.000003142 -0.000034494 -0.000051155 0.000007435 0.000006431 0.000032466 -0.000003786 0.000063421 0.000025757 0.000049411 0.000076200 -0.000015616 -0.000008170 -0.000114372 -0.000073708 -0.000068922 0.000012616 0.000144364 0.000014234 -0.000115505 -0.000049903 -0.000017259 0.000079963 -0.000016445 0.000029234 -0.000040420 -0.000077073 0.000003292 -0.000019019 0.000028336 -0.000005475 -0.000005773 0.000069758 0.000001231 0.000042277 -0.000061522 -0.000020760 0.000007542 -0.000039668 0.000027858 0.000062145 -0.000036794 0.000039146 0.000001078 0.000020051 0.000003338 -0.000000989 -0.000012680 0.000000242 0.000010103 0.000020416 -0.000000239 -0.000005306 0.000015507 -0.000001441 -0.000024878 -0.000001233 -0.000001886 0.000016821 0.000007155 -0.000046893 -0.000013279 0.000002545 -0.000033145 0.000024014 0.000007473 0.000030276 0.000023333 -0.000031013 0.000031419 -0.000006095 0.000017664 -0.000012807 -0.000013856 0.000007730 -0.000011326 0.000000688 -0.000002424 -0.000019479 0.000002549 0.000000237 0.000001873 0.000004424 -0.000005789 -0.000005645 -0.000006682 -0.000004168 0.000004572 0.000002079 0.000006799 0.000005922 -0.000004488 -0.000005973 0.000000644 -0.000005079 -0.000008718 0.000020504 0.000000003 0.000013918 0.000002876 0.000002901 0.000004638 0.000003892 -0.000014543 0.000000657 0.000005115 -0.000021628 0.000005819 -0.000008530 -0.000018269 -0.000008460 -0.000013608 304.21489999999983 AuxInfo=1/0/N:15,24,20,19,22,23,17,16,18,21,8,12,10,11,14,7,6,13,9,5,4,2,1,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,23.1/rA:38O1O1ONN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s1s6;s9;s4;s10;s2s7s12;s3s11;s8;s10;s12;s11;s16;s17s19;s14;s18;s21s22;s3;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000284929 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C19H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.21489999999983 0 1 AuxInfo=1/0/N:15,24,20,19,22,23,17,16,18,21,8,12,10,11,14,7,6,13,9,5,4,2,1,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,23.1/rA:38O1O1ONN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s1s6;s9;s4;s10;s2s7s12;s3s11;s8;s10;s12;s11;s16;s17s19;s14;s18;s21s22;s3;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14297.inp" -scrdir="/scratch/" chk=000284929-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 000284929 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000212 0.000058 0.060154 0.020097 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.402710e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1957.5874793403 268 632 268 83 83 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 38 38 38 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 0 304.21489999999983 AuxInfo=1/0/N:15,24,20,19,22,23,17,16,18,21,8,12,10,11,14,7,6,13,9,5,4,2,1,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,23.1/rA:38O1O1ONN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s1s6;s9;s4;s10;s2s7s12;s3s11;s8;s10;s12;s11;s16;s17s19;s14;s18;s21s22;s3;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.576949 0.000000 4.473341 6.916423 0.000000 3.057296 4.656051 2.962962 0.000000 4.718762 3.024419 4.459874 2.283807 0.000000 2.415788 3.692813 3.946093 1.401869 2.313047 0.000000 3.714965 2.420987 4.711219 2.239161 1.395444 1.412764 0.000000 4.389107 4.304863 3.406999 1.410473 1.354874 2.259715 2.188122 0.000000 1.275145 4.303836 4.603635 2.587991 3.717144 1.462559 2.552803 3.694082 0.000000 2.438223 3.727298 5.922255 3.847390 4.275952 2.485653 2.895096 4.676159 1.503970 0.000000 3.108639 6.077008 2.502177 1.445931 3.665011 2.562623 3.656791 2.529829 3.227023 4.691915 0.000000 3.730180 2.431095 6.489921 4.235043 3.858508 2.857061 2.515520 4.651947 2.567058 1.430205 5.382812 0.000000 4.310014 1.267520 6.010571 3.656075 2.573656 2.525319 1.476768 3.630211 3.036484 2.577661 5.020707 1.512162 0.000000 3.871840 7.011633 1.404040 2.494507 4.491512 3.612103 4.629337 3.283388 4.178623 5.641220 1.422205 6.365941 5.994215 0.000000 5.599789 5.550791 3.454432 2.554121 2.533448 3.696169 3.644823 1.493617 5.079148 6.151788 3.050873 6.136090 5.038928 3.404652 0.000000 2.864480 4.890653 6.890786 5.068205 5.689390 3.784500 4.310256 6.026149 2.506382 1.415162 5.686575 2.460048 3.863401 6.558182 7.479937 0.000000 4.893384 2.853916 7.837367 5.646662 5.066508 4.271341 3.810927 5.990044 3.850694 2.456299 6.789601 1.414461 2.512604 7.760013 7.455740 2.825422 0.000000 3.348637 6.767642 3.772385 2.463393 4.543450 3.289995 4.430365 3.493749 3.671108 5.086066 1.413699 5.893515 5.686378 2.456701 3.924297 5.916789 7.247680 0.000000 4.274682 5.108565 8.170412 6.292710 6.563172 4.938002 5.170075 7.105165 3.812544 2.452715 7.031046 2.837958 4.349422 7.916946 8.589997 1.410735 2.448358 7.265451 0.000000 5.114653 4.264872 8.587370 6.534652 6.301929 5.132915 4.969354 7.089621 4.337787 2.834422 7.505310 2.453856 3.820771 8.443986 8.579241 2.447351 1.411185 7.846220 1.416137 0.000000 4.695098 8.377958 2.393426 3.776288 5.827318 4.876495 5.973220 4.560401 5.261634 6.756050 2.447222 7.611043 7.332025 1.415416 4.438888 7.524640 8.994829 2.820822 8.920966 9.578831 0.000000 4.262252 8.171549 4.241511 3.758581 5.870604 4.639685 5.818741 4.720538 4.859376 6.289409 2.449466 7.212183 7.078127 2.840094 4.861373 6.959262 8.547119 1.408186 8.334344 9.044148 2.449903 0.000000 4.863404 8.885506 3.698299 4.265196 6.407328 5.292189 6.470122 5.148395 5.546943 7.037134 2.823087 7.979146 7.798389 2.451237 5.066313 7.704635 9.344620 2.440445 9.110937 9.849831 1.408541 1.416490 0.000000 4.011928 6.085994 1.482429 2.988776 4.138176 3.473265 4.117634 3.476644 3.972137 5.067803 3.079792 5.564283 5.191925 2.482620 3.992200 6.005703 6.820159 4.436137 7.183484 7.539168 3.634695 5.164099 4.836733 0.000000 5.790217 6.241014 3.866228 2.870338 3.276459 4.111048 4.254920 2.159699 5.405861 6.568550 2.988858 6.670725 5.666478 3.448465 1.105142 7.840935 8.010720 3.494035 9.003010 9.077350 4.217983 4.273817 4.576094 4.660397 0.000000 6.476178 5.459330 4.375312 3.430749 2.630478 4.362329 3.961905 2.116773 5.808243 6.710478 4.117180 6.470103 5.197106 4.478849 1.099815 8.091284 7.696178 4.943369 9.094843 8.921103 5.506314 5.902592 6.134963 4.768001 1.795520 0.000000 5.781711 6.205737 2.719991 2.913047 3.241405 4.133397 4.243125 2.158318 5.410299 6.568123 3.120196 6.660931 5.644834 2.984403 1.105627 7.844315 7.998940 4.182429 9.003034 9.070838 3.954614 4.932746 4.824881 3.430031 1.780316 1.796371 0.000000 2.500802 5.845996 6.781584 5.223585 6.242103 4.108599 4.921833 6.359039 2.668024 2.159058 5.565646 3.441114 4.733770 6.345700 7.743274 1.094860 3.920007 5.674878 2.191016 3.449603 7.148519 6.545411 7.240958 5.999453 8.017995 8.469567 8.026532 0.000000 5.846887 2.486008 8.409778 6.187301 5.202959 4.882480 4.126183 6.297934 4.720503 3.437136 7.442858 2.156540 2.668675 8.414392 7.701470 3.919939 1.094800 7.955950 3.450700 2.191951 9.705567 9.302597 10.101994 7.384056 8.310335 7.788389 8.292577 5.014308 0.000000 3.355721 6.354590 4.660700 2.660039 4.424515 3.157500 4.185628 3.607407 3.488291 4.729773 2.165133 5.464121 5.302168 3.440679 4.227193 5.552168 6.754000 1.095004 6.824125 7.346802 3.915681 2.181644 3.439964 5.132949 3.770590 5.123922 4.727728 5.395962 7.440772 0.000000 4.927052 6.179840 8.977204 7.230341 7.633169 5.912686 6.238148 8.119817 4.681719 3.443806 7.852186 3.933095 5.444465 8.692269 9.594452 2.175927 3.440688 8.005042 1.095138 2.181385 9.605961 8.973624 9.736997 7.993194 9.974155 10.139002 9.976715 2.529631 4.359685 7.572473 0.000000 6.186476 4.914964 9.643170 7.601750 7.232024 6.200349 5.941698 8.095759 5.432876 3.929581 8.596082 3.444204 4.688067 9.531999 9.577450 3.439780 2.175918 8.925097 2.181295 1.095159 10.671159 10.120204 10.939533 8.554785 10.093128 9.861366 10.085193 4.358616 2.530301 8.395756 2.513101 0.000000 5.509772 9.140695 2.563049 4.644599 6.570139 5.734293 6.776967 5.314340 6.104320 7.570449 3.426924 8.418257 8.125265 2.155732 5.053049 8.305872 9.787310 3.914582 9.690044 10.360020 1.094102 3.451975 2.190919 3.840956 4.917988 6.060886 4.367427 7.903037 10.489056 5.009292 10.349911 11.443793 0.000000 4.858251 8.821579 5.335544 4.633343 6.654679 5.390450 6.551473 5.571492 5.496151 6.836151 3.439634 7.787933 7.733644 3.934292 5.712969 7.394471 9.065382 2.172646 8.729632 9.486015 3.443039 1.094267 2.185564 6.232450 5.009866 6.702219 5.885665 6.927016 9.838402 2.515154 9.302832 10.535457 4.362722 0.000000 5.779328 9.977747 4.562189 5.359889 7.486682 6.373944 7.563826 6.211553 6.556082 8.032414 3.918231 9.024812 8.884496 3.439507 6.022994 8.613221 10.375265 3.434764 10.019282 10.823649 2.169305 2.182699 1.095162 5.749085 5.465133 7.065272 5.725805 8.068508 11.156926 4.350168 10.584622 11.907493 2.523842 2.521754 0.000000 4.906457 6.808265 2.061727 4.076663 5.015003 4.509158 5.042648 4.432495 4.919182 5.896976 4.115472 6.353797 6.002788 3.299579 4.788686 6.743138 7.519838 5.450065 7.850474 8.196631 4.225710 6.048915 5.533284 1.100816 5.507497 5.466244 4.068006 6.718132 8.048836 6.200079 8.611502 9.165996 4.156690 7.124901 6.338320 0.000000 3.106486 6.036140 2.140514 2.987872 4.424863 3.160810 4.056767 3.846764 3.259009 4.358636 2.998082 5.078321 5.002163 2.630441 4.627253 5.133920 6.307685 4.195133 6.352945 6.862346 3.700842 4.927816 4.725406 1.104750 5.184603 5.473190 4.237763 5.018106 7.000596 4.826791 7.092668 7.890029 4.029325 5.934773 5.637491 1.807083 0.000000 4.183687 5.144576 2.144557 2.656540 3.224052 3.018878 3.317525 2.800202 3.797128 4.733266 3.240797 4.961460 4.369281 3.023486 3.457902 5.838923 6.203251 4.635026 6.922478 7.079565 4.344329 5.582904 5.459908 1.104024 4.303631 4.070329 3.060717 6.030832 6.644519 5.159402 7.825187 8.070760 4.677469 6.628722 6.446893 1.800482 1.812132 0.000000 C19H14N2O3 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 0 304.21489999999983 AuxInfo=1/0/N:15,24,20,19,22,23,17,16,18,21,8,12,10,11,14,7,6,13,9,5,4,2,1,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,23.1/rA:38O1O1ONN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s1s6;s9;s4;s10;s2s7s12;s3s11;s8;s10;s12;s11;s16;s17s19;s14;s18;s21s22;s3;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4633519 0.1675824 0.1420211 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= 14878 NPrTT= 77574 LenC2= 12988 LenP2D= 41672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.43D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 259 259 260 260 260 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1065.84822583738 -1065.15057505811 0.697650779264 -1065.71137962606 -0.560804567948 -1064.22355783529 1.487821790769 -1066.18516865883 -1.961610823537 -1066.17595274182 0.009215917006 -1066.21810316980 -0.042150427973 -1066.22660248468 -0.008499314880 -1066.22700678100 -0.000404296324 -1066.22704744491 -0.000040663911 -1066.22706900342 -0.000021558504 -1066.22706869141 0.000000312011 -1066.22706761841 0.000001072997 -1066.22692529770 0.000142320710 -1066.22693553545 -0.000010237751 -1066.22693401314 0.000001522306 -1066.22693560941 -0.000001596271 -1066.22693567280 -0.000000063389 -1066.22693567379 -0.000000000989 -1066.22693567421 -0.000000000416 -1066.22693567426 -0.000000000049 -1066.22693567427 -0.000000000010 -1066.22693567 22 1.061150013252e+03 -6.399754193616e+03 2.314789765349e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237754 IEndB= 237754 NGot= 402653184 MDV= 402504163 LenX= 402504163 LenY= 402431898 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652532 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= 770000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 8.71D+02 1.34D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 3.08D+02 2.96D+00. 114 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 1.25D+00 1.03D-01. 114 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 6.19D-04 1.91D-03. 96 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 1.51D-07 3.55D-05. 19 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 2.24D-11 3.99D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 8.31D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.03D-14 Solved reduced A of dimension 574 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.164 -8.590 236.105 -6.036 3.313 143.987 599.747 -91.771 611.232 8.808 -0.767 267.871 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6508.400S 2018-03-29T08:09:39.000+02:00 -18.80207 -18.76900 -18.76238 -14.09197 -14.01268 -10.01065 -10.00098 -9.99256 -9.98541 -9.97118 -9.96816 -9.95646 -9.95388 -9.94030 -9.93852 -9.93046 -9.93015 -9.92997 -9.92710 -9.92649 -9.92550 -9.92223 -9.92218 -9.91219 -0.98033 -0.97040 -0.95775 -0.95311 -0.84938 -0.80637 -0.79008 -0.75787 -0.71380 -0.70492 -0.70292 -0.70034 -0.66644 -0.64509 -0.63577 -0.59811 -0.58319 -0.57581 -0.56801 -0.53885 -0.52687 -0.50568 -0.49206 -0.48089 -0.45961 -0.45731 -0.43570 -0.43390 -0.42937 -0.42297 -0.41636 -0.41461 -0.40181 -0.39719 -0.39413 -0.39201 -0.38125 -0.37910 -0.36867 -0.36529 -0.36273 -0.36119 -0.35030 -0.34437 -0.33695 -0.33601 -0.32493 -0.32071 -0.30733 -0.27732 -0.26542 -0.25484 -0.25235 -0.24715 -0.23633 -0.23076 -0.22045 -0.21674 -0.21150 -0.14294 -0.08278 -0.06365 -0.05428 -0.04731 -0.03207 -0.00011 0.02417 0.04607 0.06599 0.07590 0.07789 0.09601 0.09870 0.10390 0.11686 0.12132 0.12302 0.12407 0.12520 0.13247 0.13649 0.13944 0.14435 0.14982 0.15575 0.16686 0.16739 0.17091 0.17249 0.17961 0.18732 0.19305 0.19835 0.20645 0.21524 0.22280 0.22429 0.23213 0.23547 0.23786 0.25143 0.25592 0.25789 0.26488 0.26764 0.27341 0.27949 0.28839 0.29020 0.29381 0.30167 0.30276 0.30655 0.31673 0.32388 0.33347 0.34268 0.34399 0.34688 0.34808 0.35175 0.35721 0.36194 0.36559 0.37317 0.37426 0.37845 0.38566 0.38919 0.39100 0.39336 0.40180 0.40484 0.41293 0.42397 0.42691 0.43458 0.43988 0.44740 0.45452 0.46926 0.47448 0.47875 0.48648 0.49461 0.49669 0.50670 0.51224 0.52219 0.53647 0.53859 0.54461 0.55886 0.56932 0.57703 0.59821 0.60159 0.60822 0.61568 0.61967 0.62318 0.63338 0.65934 0.66640 0.67840 0.69141 0.70140 0.71728 0.74480 0.74708 0.77081 0.78438 0.80146 0.81104 0.82846 0.84121 0.85448 0.86149 0.87411 0.89950 0.91484 0.92724 0.93226 0.93738 0.94857 0.95760 0.97010 0.97324 0.98771 0.99966 1.00398 1.02011 1.04522 1.05886 1.07680 1.07949 1.09387 1.09990 1.11497 1.12407 1.13712 1.14742 1.15395 1.17328 1.18232 1.19817 1.21422 1.22235 1.25154 1.26543 1.28704 1.30411 1.32079 1.45772 1.46294 1.48017 1.54489 1.68219 1.75980 1.77607 22.25208 22.31412 22.44868 22.45715 22.51237 22.52519 22.56011 22.56369 22.56659 22.58535 22.61812 22.63181 22.64928 22.65748 22.68407 22.69997 22.73895 22.75740 22.76873 31.52296 31.55743 41.53999 41.55799 41.56599 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 O O O N N 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 -0.194289 -0.159366 -0.292179 -0.334209 -0.001956 0.154421 -0.175912 0.176348 -0.121773 0.365570 0.306836 0.292909 -0.137444 0.205653 -0.776125 -0.387991 -0.374620 -0.329181 -0.233487 -0.234067 -0.342043 -0.239045 -0.206850 -0.529415 0.249138 0.269220 0.268669 0.291384 0.293818 0.254083 0.240186 0.241063 0.258073 0.235587 0.234998 0.243040 0.245400 0.243558 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 O O O N N C C C C C C C C C C C C C C C C C C C -0.194289 -0.159366 -0.292179 -0.334209 -0.001956 0.154421 -0.175912 0.176348 -0.121773 0.365570 0.306836 0.292909 -0.137444 0.205653 0.010901 -0.096607 -0.080802 -0.075098 0.006698 0.006996 -0.083969 -0.003458 0.028148 0.202583 0.00000 7.15693006e-01 -1.38948101e+00 6.76087841e-02 3.29163643e+02 -8.58989041e+00 2.36105500e+02 -6.03566165e+00 3.31300864e+00 1.43986705e+02 -10.0963 -6.2422 -0.0010 -0.0008 -0.0007 5.4429 31.7900 34.3524 55.8970 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.6221 34.2840 55.8936 57.2373 90.8527 106.2472 125.8935 137.8961 139.2253 148.6581 176.6788 195.2035 201.2319 224.3410 254.3066 266.6485 288.4378 314.2612 349.8485 358.4548 380.3729 421.8059 427.9997 436.2273 455.0794 476.0300 484.9812 495.8287 548.7343 568.6385 624.2475 633.2540 642.5772 673.8016 678.5948 713.3759 715.0101 720.7654 730.2064 751.1991 764.1346 786.6922 808.9831 861.4874 867.0637 880.0361 937.9950 948.8257 951.7503 964.3376 984.7335 991.9620 997.5367 1003.3304 1014.4613 1037.0138 1042.6803 1052.4616 1067.7264 1085.3381 1108.6358 1116.6066 1148.1232 1168.5796 1170.8781 1193.1873 1209.3277 1217.9169 1251.8054 1260.3641 1272.7208 1304.3747 1360.6054 1375.3524 1391.7553 1396.9100 1418.1117 1426.3155 1436.0237 1449.8802 1452.3718 1463.9431 1464.6854 1466.7756 1475.7459 1476.7035 1487.4377 1503.7282 1550.7678 1563.0766 1583.1288 1598.6270 1609.3763 1611.5249 2983.1599 2990.0096 3066.9795 3086.6706 3118.1817 3128.6416 3136.3084 3139.5858 3148.8965 3149.3417 3158.6415 3165.7406 3170.1950 3177.3117 6.0659 5.7447 6.0733 5.4155 2.9999 4.2052 4.5426 3.6304 2.0010 1.5496 1.8878 3.4636 2.2563 6.6671 3.3601 6.3699 6.2687 4.5624 10.4692 7.2264 4.8631 4.1921 3.7973 5.7057 5.0615 10.8007 5.9123 4.1163 4.9363 4.1675 6.2115 6.3239 6.0208 5.9181 6.4981 5.4435 6.2505 5.6269 2.6827 4.3439 1.4499 4.1281 1.7949 2.9472 1.4601 6.1912 1.8496 2.1168 2.8080 8.3792 1.3496 3.7236 1.3970 2.4269 1.3646 1.9893 2.0108 1.5046 4.9478 2.3504 1.2327 1.9585 1.3223 1.0678 1.0922 2.2338 3.7111 3.1912 3.8712 1.7599 1.7445 4.0283 7.3491 10.5116 8.8804 1.2921 3.9639 1.5363 2.5264 1.8286 1.3444 1.1397 1.0852 2.5733 1.3802 2.0993 3.4565 3.5520 8.9644 9.0755 7.3681 8.8268 6.6686 7.2558 1.0299 1.0388 1.0973 1.1056 1.1032 1.0979 1.0860 1.0858 1.0910 1.0899 1.0946 1.0949 1.1006 1.1004 0.0036 0.0040 0.0112 0.0105 0.0146 0.0280 0.0424 0.0407 0.0229 0.0202 0.0347 0.0778 0.0538 0.1977 0.1280 0.2668 0.3073 0.2655 0.7550 0.5471 0.4146 0.4394 0.4098 0.6397 0.6176 1.4420 0.8193 0.5962 0.8757 0.7940 1.4261 1.4941 1.4647 1.5831 1.7630 1.6322 1.8827 1.7223 0.8428 1.4443 0.4988 1.5052 0.6921 1.2887 0.6467 2.8251 0.9588 1.1228 1.4986 4.5910 0.7711 2.1587 0.8190 1.4394 0.8274 1.2604 1.2880 0.9820 3.3234 1.6313 0.8926 1.4387 1.0269 0.8591 0.8822 1.8738 3.1977 2.7889 3.5742 1.6471 1.6649 4.0381 8.0159 11.7152 10.1347 1.4855 4.6967 1.8414 3.0696 2.2648 1.6709 1.4392 1.3716 3.2618 1.7710 2.6972 4.5057 4.7322 12.7017 13.0641 10.8803 13.2906 10.1765 11.1022 5.4001 5.4719 6.0816 6.2062 6.3199 6.3318 6.2941 6.3059 6.3734 6.3689 6.4342 6.4650 6.5172 6.5452 0.1864 0.0566 4.1792 2.1537 8.5628 1.0585 0.0330 0.6772 0.2341 1.0292 0.3872 1.5990 4.2266 0.1309 2.3665 0.4933 0.6314 5.3556 18.2913 5.7819 0.7468 0.9784 1.5295 1.7255 0.3037 0.0848 3.1323 10.7334 1.5596 4.9265 0.9840 14.1954 6.7334 7.4923 7.3344 3.1969 1.1475 4.3312 46.3854 15.2070 65.9345 6.0396 38.2229 0.4648 4.4860 1.2594 0.1808 29.7561 36.8091 33.3306 3.5206 48.6384 4.1706 18.9011 0.0872 10.4137 6.3963 2.8029 9.6090 7.1518 1.9160 14.7512 0.7659 3.5759 22.4138 20.1713 204.4382 97.2689 1.5748 52.0844 4.6626 115.8113 13.4440 6.0773 1.7679 2.8933 73.0295 20.9059 4.1504 19.8524 12.5927 17.3688 14.4388 2.6360 54.3574 110.7639 86.3865 110.8020 162.9832 224.2120 14.6857 34.4554 9.2569 19.6351 42.5530 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