Gaussian 09 GINC-KIMIK2025 CBGUSER 000221245 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 254.17609999999985 0 1 AuxInfo=1/0/N:13,20,18,19,16,17,9,8,10,12,15,6,7,5,11,14,4,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,16.3,19.1/rA:41OOO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6s8;s6;s1s7s10;s2s7;s4;s2s3;s14;s15;s15;s16;s17;s18s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1303.inp" -scrdir="/scratch/" chk=000221245.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000221245 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 11 36 12 14 14 5 6 13 7 8 21 9 10 22 11 12 23 9 24 25 26 27 11 28 29 30 31 32 33 34 35 15 16 17 18 37 19 38 20 39 20 40 41 1.4212 0.9908 1.4667 1.3737 1.216 1.5084 1.5091 1.4885 1.5569 1.5566 1.1095 1.5586 1.5432 1.109 1.5568 1.5313 1.1177 1.5439 1.1002 1.1013 1.1007 1.1002 1.5424 1.1073 1.104 1.1174 1.1042 1.1052 1.1018 1.1024 1.0997 1.4808 1.4047 1.403 1.3964 1.0938 1.3967 1.0929 1.3994 1.0892 1.3994 1.0889 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 11 12 5 5 6 4 4 4 7 7 8 4 4 4 9 9 10 5 5 5 11 11 12 5 5 5 9 9 24 6 6 6 8 8 26 6 6 6 11 11 28 1 1 1 7 7 10 2 2 2 7 7 31 4 4 4 33 33 34 2 2 3 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 36 14 6 13 13 7 8 21 8 21 21 9 10 22 10 22 22 11 12 23 12 23 23 9 24 25 24 25 25 8 26 27 26 27 27 11 28 29 28 29 29 7 10 30 10 30 30 7 31 32 31 32 32 33 34 35 34 35 35 3 15 15 16 17 17 18 37 37 19 38 38 20 39 39 20 40 40 19 41 41 112.8372 118.1345 101.4427 113.1979 113.2422 105.1703 105.9023 111.7966 111.918 110.2154 111.6011 105.5088 105.6119 111.5531 111.3214 112.0765 110.4875 109.0587 108.8097 109.3898 113.4669 108.0461 108.0069 104.7976 112.1024 110.5772 112.0549 111.2487 106.1691 104.6419 110.798 111.8225 111.3382 112.0692 106.2824 110.84 109.5009 110.8194 110.0314 109.7183 105.8108 112.5194 110.5401 100.9742 112.4152 109.3136 110.4993 107.8427 110.3875 101.7372 113.5684 113.3656 109.2761 108.8907 108.683 115.1725 107.0765 108.378 108.3489 121.1474 111.1492 127.6945 118.0957 121.5417 120.3624 119.6491 119.548 120.8029 119.6406 119.6307 120.7286 120.0109 119.898 120.0911 120.041 119.9201 120.0388 120.2958 119.8451 119.8591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 36 36 36 14 14 14 12 12 6 6 6 13 13 13 5 5 5 13 13 13 5 5 5 6 6 6 4 4 4 8 8 8 21 21 21 4 4 4 7 7 7 21 21 21 4 4 4 10 10 10 22 22 22 4 4 4 9 9 9 22 22 22 5 5 5 12 12 12 23 23 23 5 5 5 11 11 11 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 28 28 28 29 29 29 2 2 3 3 14 14 17 17 14 14 16 16 15 15 37 37 15 15 38 38 16 16 39 39 17 17 40 40 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 12 12 12 14 14 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 10 30 7 31 32 3 15 7 8 21 7 8 21 9 10 22 9 10 22 33 34 35 33 34 35 11 12 23 11 12 23 11 12 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 11 28 29 11 28 29 11 28 29 1 10 30 1 10 30 1 10 30 2 31 32 2 31 32 2 31 32 6 26 27 6 26 27 6 26 27 1 7 30 1 7 30 1 7 30 16 17 16 17 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 19 41 19 41 18 41 18 41 60.517 -66.0785 176.9471 -106.5369 18.0563 133.9638 -1.3091 179.6968 -78.6292 40.0166 161.7654 159.7173 -81.637 40.1119 -40.8757 77.1153 -162.8118 80.7469 -161.2621 -41.1892 -64.3469 179.3357 57.5927 -179.1155 64.5671 -57.1759 63.2265 -61.0203 -178.8012 -51.2994 -175.5462 66.673 -176.122 59.6313 -58.1496 -23.9455 -145.712 96.0259 90.1297 -31.6369 -149.8989 -145.8198 92.4136 -25.8484 26.3101 -93.7914 147.839 -87.7766 152.1219 33.7523 147.9079 27.8063 -90.5632 -61.1161 60.4595 176.8121 52.9063 174.4819 -69.1655 178.1137 -60.3107 56.0419 -172.2615 -46.6781 76.4125 -50.8042 74.7791 -162.1302 68.9239 -165.4928 -42.4022 -133.6731 103.6641 -21.843 104.7303 -17.9325 -143.4395 -15.02 -137.6828 96.8101 -1.4277 118.3122 -122.7941 120.3699 -119.8902 -0.9964 -120.9501 -1.2102 117.6835 172.6511 45.9977 -76.4256 51.3876 -75.2658 162.3109 -64.6362 168.7104 46.2871 -177.6634 2.2009 3.4246 -176.7111 179.956 0.0172 0.09 -179.8489 -179.9786 -0.022 -0.1173 179.8393 -0.0213 -179.9549 179.9168 -0.0168 0.076 -179.9824 -179.8802 0.0615 -0.0196 -179.9815 179.9139 -0.048 -0.0079 179.9539 -179.9495 0.0123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11471 LenP2D= 36756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.70D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00359 0.00516 0.00604 0.00916 0.01038 0.01094 0.01497 0.01582 0.01730 0.02043 0.02080 0.02089 0.02096 0.02105 0.02108 0.02116 0.02120 0.02243 0.02463 0.02968 0.03498 0.03860 0.04084 0.04171 0.04360 0.04444 0.04881 0.04975 0.05208 0.05243 0.05385 0.05533 0.05561 0.05747 0.05934 0.06304 0.06558 0.06739 0.06848 0.06897 0.07017 0.07424 0.07453 0.08000 0.08104 0.08553 0.09119 0.09864 0.11350 0.11704 0.12565 0.14654 0.15516 0.15801 0.15992 0.15999 0.16000 0.16001 0.16003 0.16008 0.16014 0.16421 0.17178 0.18666 0.20170 0.21976 0.22003 0.22632 0.23529 0.24469 0.24761 0.25060 0.25083 0.25542 0.26079 0.26509 0.27287 0.27546 0.28707 0.28864 0.29148 0.29658 0.31804 0.31867 0.32670 0.32732 0.32911 0.32983 0.33233 0.33274 0.33414 0.33444 0.33486 0.33563 0.33614 0.33693 0.33694 0.33706 0.34378 0.34444 0.34531 0.34794 0.34907 0.34937 0.35596 0.41441 0.41746 0.43239 0.45163 0.45445 0.45833 0.46497 0.47521 0.52374 0.60958 0.85824 RFO step: Lambda=-3.11398453D-07. 1 2 3 0.00144269 0.00000140 0.00000000 0.00000099 0.00000018 0.00000018 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.76040 1.89149 2.83606 2.61967 2.39170 2.83718 2.84031 2.80089 2.94735 2.97025 2.08878 2.97508 2.92869 2.08660 2.95220 2.92443 2.09403 2.96000 2.08666 2.08691 2.08742 2.08677 2.92774 2.09246 2.08942 2.08743 2.08206 2.08164 2.08758 2.08704 2.10939 2.81287 2.68248 2.68249 2.66348 2.06889 2.66519 2.06637 2.67524 2.06968 2.67521 2.06989 2.07088 1.93369 2.06232 1.76624 1.98679 1.98534 1.86552 1.83868 1.91787 1.97188 1.90971 1.95645 1.82889 1.87668 1.91749 1.94813 1.96547 1.92287 1.89676 1.89279 1.90521 1.99374 1.89473 1.87924 1.81437 1.95281 1.92369 1.96447 1.93834 1.87118 1.81176 1.93105 1.94744 1.93705 1.96440 1.87319 1.93687 1.89590 1.93470 1.91940 1.89955 1.87650 1.99278 1.96046 1.79045 1.94017 1.87317 1.89639 1.95094 1.90000 1.79981 1.97233 1.92894 1.90354 1.90656 1.90335 2.00145 1.88113 1.88383 1.88398 2.14533 1.96941 2.16844 2.06038 2.12841 2.09439 2.09399 2.07010 2.11909 2.09067 2.08114 2.11137 2.09458 2.09301 2.09560 2.09717 2.09223 2.09379 2.09557 2.09379 2.09383 1.09487 -1.13474 3.11537 -1.80962 0.38147 2.40126 0.07998 -3.05960 -1.34298 0.75884 2.86958 2.80332 -1.37804 0.73270 -0.77638 1.29847 -2.89194 1.36150 -2.84684 -0.75405 -1.10654 3.12480 1.01024 -3.11779 1.11355 -1.00102 1.12959 -1.04710 -3.08994 -0.88480 -3.06149 1.17886 -3.07767 1.02883 -1.01401 -0.44685 -2.57128 1.63156 1.58354 -0.54090 -2.62124 -2.53217 1.62658 -0.45376 0.49572 -1.58331 2.61559 -1.53028 2.67387 0.58959 2.57935 0.50032 -1.58396 -1.06295 1.04917 3.10725 0.93368 3.04579 -1.17931 3.13088 -1.04019 1.01789 -3.08158 -0.84162 1.22992 -0.96572 1.27424 -2.93741 1.13134 -2.91189 -0.84035 -2.49279 1.63976 -0.49890 1.67234 -0.47830 -2.61696 -0.43336 -2.58399 1.56053 -0.02960 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0.00001 0.00001 0.00001 0.00000 -0.00040 0.00023 0.00000 -0.00006 0.00002 -0.00017 0.00013 -0.00003 -0.00013 0.00010 0.00008 0.00015 -0.00004 0.00007 -0.00010 -0.00004 -0.00004 0.00001 0.00048 0.00005 -0.00041 -0.00003 -0.00009 0.00005 0.00000 -0.00002 -0.00002 -0.00013 0.00012 -0.00007 0.00003 0.00002 0.00004 -0.00007 0.00005 -0.00013 -0.00021 -0.00003 0.00010 0.00018 0.00010 -0.00046 0.00016 -0.00006 0.00011 0.00025 0.00002 -0.00022 0.00021 0.00060 -0.00015 -0.00009 -0.00028 0.00003 -0.00008 -0.00004 0.00010 0.00004 -0.00003 0.00005 -0.00028 0.00023 -0.00004 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00004 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00342 0.00352 0.00346 -0.00123 -0.00143 -0.00137 -0.00035 -0.00025 -0.00024 -0.00040 -0.00025 -0.00023 -0.00039 -0.00024 0.00017 0.00012 0.00009 0.00011 0.00006 0.00003 -0.00044 -0.00053 -0.00040 -0.00042 -0.00050 -0.00038 0.00014 0.00032 0.00013 0.00015 0.00034 0.00015 0.00006 0.00025 0.00006 0.00041 0.00040 0.00027 0.00022 0.00021 0.00008 0.00032 0.00031 0.00018 0.00010 0.00008 -0.00001 0.00011 0.00009 0.00000 0.00027 0.00024 0.00015 0.00017 0.00008 0.00005 0.00028 0.00019 0.00016 0.00012 0.00003 0.00001 -0.00003 -0.00010 0.00014 0.00033 0.00025 0.00049 -0.00007 -0.00014 0.00009 -0.00103 -0.00102 -0.00048 -0.00113 -0.00112 -0.00058 -0.00077 -0.00076 -0.00022 -0.00029 -0.00028 -0.00024 -0.00028 -0.00026 -0.00022 -0.00023 -0.00022 -0.00018 -0.00056 -0.00016 -0.00054 -0.00028 0.00012 -0.00026 -0.00056 -0.00017 -0.00055 -0.00058 -0.00069 -0.00048 -0.00058 -0.00010 -0.00005 0.00000 0.00005 0.00014 0.00011 0.00003 0.00000 -0.00002 0.00000 -0.00008 -0.00006 -0.00004 -0.00006 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00003 0.00003 2.76084 1.89134 2.83558 2.62055 2.39154 2.83724 2.84036 2.80095 2.94693 2.97040 2.08881 2.97515 2.92881 2.08662 2.95226 2.92449 2.09402 2.96006 2.08664 2.08687 2.08739 2.08675 2.92768 2.09243 2.08942 2.08741 2.08202 2.08176 2.08756 2.08701 2.10937 2.81270 2.68253 2.68251 2.66350 2.06889 2.66521 2.06634 2.67524 2.06968 2.67522 2.06990 2.07087 1.93330 2.06254 1.76624 1.98673 1.98536 1.86535 1.83881 1.91784 1.97175 1.90981 1.95653 1.82904 1.87664 1.91757 1.94804 1.96543 1.92283 1.89678 1.89327 1.90526 1.99333 1.89470 1.87915 1.81442 1.95280 1.92367 1.96445 1.93820 1.87130 1.81169 1.93108 1.94746 1.93709 1.96433 1.87324 1.93674 1.89569 1.93467 1.91951 1.89973 1.87660 1.99232 1.96062 1.79039 1.94028 1.87342 1.89641 1.95072 1.90021 1.80040 1.97218 1.92885 1.90326 1.90659 1.90327 2.00141 1.88122 1.88387 1.88395 2.14538 1.96913 2.16867 2.06034 2.12844 2.09440 2.09400 2.07010 2.11909 2.09064 2.08113 2.11142 2.09456 2.09302 2.09560 2.09720 2.09222 2.09376 2.09557 2.09381 2.09381 1.09829 -1.13122 3.11883 -1.81085 0.38003 2.39989 0.07963 -3.05985 -1.34322 0.75843 2.86933 2.80309 -1.37844 0.73246 -0.77621 1.29858 -2.89185 1.36161 -2.84678 -0.75402 -1.10698 3.12428 1.00984 -3.11821 1.11305 -1.00139 1.12973 -1.04678 -3.08980 -0.88465 -3.06115 1.17900 -3.07761 1.02907 -1.01395 -0.44644 -2.57088 1.63183 1.58375 -0.54069 -2.62116 -2.53185 1.62690 -0.45358 0.49582 -1.58324 2.61557 -1.53017 2.67396 0.58958 2.57962 0.50057 -1.58381 -1.06278 1.04925 3.10731 0.93395 3.04598 -1.17915 3.13100 -1.04016 1.01790 -3.08160 -0.84172 1.23006 -0.96539 1.27450 -2.93692 1.13127 -2.91203 -0.84026 -2.49382 1.63874 -0.49938 1.67121 -0.47941 -2.61753 -0.43413 -2.58475 1.56032 -0.02990 2.04504 -2.13833 2.08678 -2.12147 -0.02165 -2.09821 -0.02327 2.07655 3.07490 0.81808 -1.23982 0.97697 -1.27984 2.94544 -1.07474 2.95164 0.89373 -3.13931 -0.00237 0.00442 3.14137 3.13978 -0.00101 0.00274 -3.13804 -3.13804 0.00174 -0.00119 3.13859 -0.00246 3.14111 3.13830 -0.00132 -0.00063 3.13990 -3.14038 0.00015 0.00064 -3.13985 3.14025 -0.00023 0.00092 3.14140 -3.13961 0.00087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000316 0.000027 0.008097 0.001443 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.181508e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 11 36 12 14 14 5 6 13 7 8 21 9 10 22 11 12 23 9 24 25 26 27 11 28 29 30 31 32 33 34 35 15 16 17 18 37 19 38 20 39 20 40 41 1.4607 1.0009 1.5008 1.3863 1.2656 1.5014 1.503 1.4822 1.5597 1.5718 1.1053 1.5743 1.5498 1.1042 1.5622 1.5475 1.1081 1.5664 1.1042 1.1043 1.1046 1.1043 1.5493 1.1073 1.1057 1.1046 1.1018 1.1016 1.1047 1.1044 1.1162 1.4885 1.4195 1.4195 1.4095 1.0948 1.4104 1.0935 1.4157 1.0952 1.4157 1.0953 1.0959 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 11 12 5 5 6 4 4 4 7 7 8 4 4 4 9 9 10 5 5 5 11 11 12 5 5 5 9 9 24 6 6 6 8 8 26 6 6 6 11 11 28 1 1 1 7 7 10 2 2 2 7 7 31 4 4 4 33 33 34 2 2 3 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 36 14 6 13 13 7 8 21 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 36 36 36 14 14 14 12 12 6 6 6 13 13 13 5 5 5 13 13 13 5 5 5 6 6 6 4 4 4 8 8 8 21 21 21 4 4 4 7 7 7 21 21 21 4 4 4 10 10 10 22 22 22 4 4 4 9 9 9 22 22 22 5 5 5 12 12 12 23 23 23 5 5 5 11 11 11 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 28 28 28 29 29 29 2 2 3 3 14 14 17 17 14 14 16 16 15 15 37 37 15 15 38 38 16 16 39 39 17 17 40 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 11 11 11 12 12 12 14 14 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 10 30 7 31 32 3 15 7 8 21 7 8 21 9 10 22 9 10 22 33 34 35 33 34 35 11 12 23 11 12 23 11 12 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 11 28 29 11 28 29 11 28 29 1 10 30 1 10 30 1 10 30 2 31 32 2 31 32 2 31 32 6 26 27 6 26 27 6 26 27 1 7 30 1 7 30 1 7 30 16 17 16 17 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 19 41 19 41 18 41 18 62.7317 -65.0159 178.4973 -103.6835 21.8565 137.5823 4.5828 -175.3023 -76.9472 43.4781 164.4149 160.6185 -78.9561 41.9806 -44.4834 74.3967 -165.6957 78.0082 -163.1117 -43.2042 -63.3999 179.0381 57.8825 -178.6365 63.8015 -57.3541 64.7209 -59.9944 -177.0404 -50.6953 -175.4106 67.5435 -176.3373 58.9474 -58.0985 -25.6024 -147.3237 93.4815 90.73 -30.9913 -150.1861 -145.0824 93.1963 -25.9985 28.4024 -90.7173 149.862 -87.6787 153.2017 33.7809 147.7861 28.6665 -90.7543 -60.9023 60.113 178.0326 53.4957 174.511 -67.5694 179.3859 -59.5987 58.3208 -176.5614 -48.2212 70.4691 -55.3315 73.0087 -168.301 64.821 -166.8389 -48.1485 -142.8265 93.9513 -28.5848 95.8178 -27.4044 -149.9405 -24.8297 -148.0519 89.4121 -1.6962 117.188 -122.5036 119.5795 -121.5363 -1.2278 -120.205 -1.3209 118.9876 176.2105 46.8818 -71.0057 55.9922 -73.3364 168.7761 -61.5455 169.1259 51.2384 -179.836 -0.0964 0.2808 180.0204 179.9019 -0.0549 0.1571 -179.7997 -179.8046 0.0931 -0.0699 179.8278 -0.1397 179.9724 179.8158 -0.072 -0.0341 179.9061 -179.93 0.0102 0.0358 -179.9011 179.9234 -0.0134 0.0516 179.9884 -179.8886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.17609999999985 AuxInfo=1/0/N:13,20,18,19,16,17,9,8,10,12,15,6,7,5,11,14,4,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,16.3,19.1/rA:41OOO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6s8;s6;s1s7s10;s2s7;s4;s2s3;s14;s15;s15;s16;s17;s18s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.341528 0.000000 2.830590 2.256946 0.000000 4.127604 4.268750 5.210587 0.000000 3.811479 3.623152 5.014261 1.508440 0.000000 3.790364 5.061506 5.560288 1.509062 2.335777 0.000000 2.477533 2.423361 3.606864 2.434877 1.556939 2.911469 0.000000 4.308746 4.888027 6.146584 2.446475 1.556634 2.455497 2.580022 0.000000 4.317674 5.681191 6.465147 2.442191 2.456512 1.558598 3.276577 1.543923 0.000000 2.436576 4.443869 4.421951 2.431513 2.891264 1.543219 2.575577 3.229774 2.561222 0.000000 1.421209 3.430167 3.689421 2.899387 2.535854 2.540462 1.556781 2.931983 2.954602 1.542358 0.000000 2.952084 1.466733 2.706264 2.855855 2.511270 3.696995 1.531330 3.909823 4.498029 3.246980 2.582093 0.000000 5.616036 5.399632 6.510523 1.488493 2.501977 2.503136 3.774617 3.142307 3.127576 3.773414 4.368286 4.040254 0.000000 3.248800 1.373710 1.216011 5.237425 4.751024 5.802126 3.357534 5.922713 6.526659 4.863566 3.870766 2.436919 6.471888 0.000000 4.412162 2.355332 2.423502 6.560529 5.888170 7.172437 4.522658 6.985998 7.753625 6.254098 5.114087 3.729690 7.741754 1.480770 0.000000 5.022878 3.648050 2.899834 7.700525 7.116728 8.169134 5.670011 8.156281 8.800581 7.077901 5.991401 4.902905 8.942114 2.474880 1.404700 0.000000 5.296995 2.712104 3.661157 6.907985 6.030091 7.685093 4.855378 7.093200 8.094459 6.981174 5.744266 4.174905 7.952467 2.516882 1.403006 2.435973 0.000000 6.288710 4.776293 4.293760 8.953337 8.260733 9.464811 6.848366 9.256309 10.005928 8.405813 7.241218 6.133582 10.159140 3.761552 2.421486 1.396352 2.804633 0.000000 6.509296 4.108668 4.838829 8.284236 7.348980 9.052120 6.193455 8.338475 9.393467 8.325127 7.039155 5.571041 9.303248 3.789193 2.420236 2.803800 1.396723 2.427495 0.000000 6.934731 4.958103 5.090480 9.208835 8.360677 9.856772 7.070016 9.336143 10.270660 8.957181 7.696461 6.410858 10.318863 4.271519 2.791194 2.421345 2.422055 1.399421 1.399447 0.000000 4.657179 3.644264 5.408630 2.179280 1.109502 3.327277 2.202018 2.219398 3.377422 3.953971 3.507444 2.753887 2.657257 4.937449 5.919367 7.245111 5.828987 8.294205 7.095540 8.228447 0.000000 4.616650 5.974310 6.284044 2.176389 3.327572 1.108975 3.965308 3.388946 2.226726 2.193020 3.507270 4.557094 2.660920 6.650122 8.069135 9.015735 8.646307 10.346296 10.027449 10.800225 4.213353 0.000000 2.799831 2.371490 3.841629 3.419899 2.197472 3.863548 1.117733 2.878671 3.881200 3.507456 2.179673 2.156972 4.638106 3.313450 4.174909 5.356313 4.293682 6.394550 5.538484 6.470485 2.525805 4.955896 0.000000 4.096357 4.870314 6.109921 3.357153 2.218662 3.224301 2.670183 1.100239 2.206789 3.594068 2.886807 4.157451 4.210732 5.813713 6.734983 7.852571 6.799016 8.874751 7.961469 8.922220 2.802113 4.217141 2.578894 0.000000 5.391123 5.614527 7.080762 3.006170 2.200214 3.221990 3.478645 1.101273 2.197481 4.239149 4.021031 4.677919 3.203165 6.759643 7.751061 8.987031 7.703069 10.031215 8.903737 9.993261 2.396963 3.978116 3.664632 1.760159 0.000000 5.399781 6.643860 7.491148 2.984541 3.203888 2.204343 4.270944 2.198189 1.100720 3.470383 4.043217 5.410858 3.161498 7.549537 8.783514 9.861390 9.073199 11.065527 10.372155 11.295446 3.937995 2.417290 4.867510 2.948086 2.343666 0.000000 4.127524 6.062176 6.611825 3.360677 3.242249 2.216866 3.671887 2.206928 1.100188 2.657534 2.938192 5.001029 4.197016 6.748645 7.934385 8.871424 8.353210 10.060675 9.608864 10.392485 4.223972 2.793767 4.140066 2.370492 2.935661 1.760982 0.000000 2.642593 4.292174 3.945447 2.661504 3.403700 2.179116 2.952709 4.098653 3.516077 1.107312 2.185182 3.073343 3.927798 4.563528 6.023228 6.775223 6.871182 8.149808 8.229726 8.791880 4.336054 2.527684 3.972749 4.541691 5.056729 4.329422 3.733321 0.000000 2.737004 5.351022 5.035871 3.414032 3.854726 2.193477 3.518089 3.860828 2.892862 1.103975 2.178673 4.265285 4.634870 5.603691 6.952588 7.637250 7.764393 8.957099 9.065728 9.598101 4.950165 2.519164 4.312419 4.088662 4.860268 3.698144 2.601217 1.763814 0.000000 1.967990 4.180703 4.550710 3.530289 2.911421 2.937788 2.196074 2.724560 2.766561 2.198738 1.117376 3.512352 4.894554 4.629198 5.702748 6.546411 6.222061 7.703007 7.430692 8.092683 3.874321 3.908802 2.398127 2.338397 3.795177 3.844201 2.427050 3.098729 2.447531 0.000000 2.763898 2.121104 2.288129 3.029954 3.166396 3.643686 2.217325 4.493957 4.736864 2.937969 2.652538 1.104234 4.251127 2.529916 3.982759 4.937955 4.723861 6.269084 6.102568 6.760501 3.604755 4.328531 3.019977 4.812848 5.344503 5.642246 5.173231 2.418863 3.881833 3.737214 0.000000 4.031730 2.008084 3.545489 2.782035 2.556302 3.987056 2.215627 4.098413 4.797679 3.916825 3.478833 1.105241 3.611240 3.151348 4.278403 5.531847 4.484178 6.680159 5.845351 6.810982 2.408780 4.753799 2.788414 4.525922 4.652143 5.562525 5.491668 3.699109 5.001006 4.358900 1.801855 0.000000 6.065132 5.200713 6.541824 2.119341 2.776391 3.443426 3.989878 3.694871 4.035033 4.530208 4.899497 3.976456 1.101822 6.360651 7.530734 8.789401 7.606739 9.942311 8.917871 9.998349 2.497845 3.703867 4.748667 4.692528 3.633652 4.128121 5.108049 4.565590 5.492560 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13224 0.85953 0.93777 0.90155 1.16342 1.15785 1.15341 0.37729 0.39221 0.36528 1.13232 0.85933 0.94425 0.89266 1.04773 1.16326 1.23584 0.23531 0.30961 0.44696 1.13240 0.85928 0.96476 0.84880 1.23399 1.13265 1.05759 0.39137 0.27240 0.37210 1.15955 0.83068 0.83998 0.79515 1.01205 0.95079 1.00571 0.20866 0.11866 0.16786 1.17443 0.81397 0.72888 0.61414 0.86782 0.89709 0.80433 0.09069 0.17423 0.06129 1.17442 0.81404 0.73244 0.58613 0.86832 0.84143 0.86242 0.08254 0.01312 0.13349 1.17433 0.81397 0.72624 0.58079 0.87685 0.87208 0.87559 0.06746 0.01980 0.04595 1.17428 0.81418 0.72394 0.62167 0.86668 0.90233 0.89857 0.12062 0.21302 0.16702 1.17429 0.81421 0.72484 0.61780 0.89816 0.88710 0.88078 0.19503 0.16378 0.13361 1.17429 0.81410 0.72660 0.62750 0.88026 0.88436 0.90346 0.17274 0.16019 0.15585 1.17442 0.81406 0.73967 0.54948 0.81923 0.79485 0.93914 0.04204 0.03704 0.22224 1.17442 0.81401 0.74597 0.67567 0.68756 0.99285 0.90716 0.03318 0.26457 0.12463 1.17428 0.81429 0.73579 0.68778 0.90982 0.87755 0.89668 0.20371 0.17467 0.17564 1.17452 0.81382 0.80810 0.18102 0.90257 0.81817 0.76954 0.06406 0.10401 0.13710 1.17430 0.81386 0.75511 0.45335 0.88131 0.93619 0.81456 -0.02172 -0.21304 0.18910 1.17438 0.81400 0.75557 0.54948 0.90724 0.94718 0.76380 0.06703 0.16894 0.20249 1.17438 0.81398 0.75540 0.55326 0.92041 0.93689 0.76172 0.08450 0.14641 0.19387 1.17438 0.81413 0.75626 0.50994 0.91226 0.93317 0.77850 0.06331 0.07658 0.20451 1.17438 0.81412 0.75584 0.50756 0.90455 0.93887 0.78056 0.00620 0.12249 0.21860 1.17442 0.81413 0.75999 0.51153 0.92423 0.91852 0.76838 0.15916 -0.02812 0.22259 0.51803 0.23958 0.51772 0.25150 0.50872 0.24148 0.51635 0.25796 0.51810 0.24520 0.51849 0.24373 0.51618 0.26010 0.51179 0.27874 0.51413 0.26279 0.51762 0.25442 0.51015 0.25103 0.51433 0.23914 0.51454 0.25949 0.51395 0.25567 0.51829 0.27674 0.47473 0.16494 0.51174 0.21998 0.51237 0.21520 0.51825 0.24471 0.51856 0.24669 0.51822 0.24659 -0.5782 -3.3928 -0.2034 3.4477 -93.6371 -117.4293 -121.8387 4.1592 6.3733 -1.9592 17.3313 -6.4609 -10.8704 4.1592 6.3733 -1.9592 74.3406 8.3313 -17.2563 19.2971 10.7005 26.0553 -4.3706 -1.5900 -9.2251 -0.8379 -7357.9993 -1236.0778 -742.7372 -466.4846 -120.3631 -519.3619 -86.3937 -431.8310 -83.7132 -1450.4107 -1496.1530 -342.2953 -23.1860 -95.6626 -196.0617 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:13,20,18,19,16,17,9,8,10,12,15,6,7,5,11,14,4,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,16.3,19.1/rA:41OOO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6s8;s6;s1s7s10;s2s7;s4;s2s3;s14;s15;s15;s16;s17;s18s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.353029 0.000000 2.782670 2.330350 0.000000 4.252755 4.360332 5.158677 0.000000 3.868486 3.763851 5.034547 1.501371 0.000000 3.859044 5.083870 5.376173 1.503026 2.321568 0.000000 2.538434 2.524039 3.651711 2.459074 1.559669 2.907431 0.000000 4.353535 5.059794 6.170383 2.444155 1.571791 2.471641 2.610990 0.000000 4.374048 5.799977 6.380767 2.438354 2.472152 1.574346 3.312693 1.566363 0.000000 2.500697 4.408045 4.181160 2.462494 2.880232 1.549796 2.566812 3.249333 2.584256 0.000000 1.460743 3.451461 3.598424 2.944245 2.536463 2.553652 1.562235 2.952821 2.986964 1.549291 0.000000 3.073067 1.500777 2.796178 2.878777 2.520928 3.682956 1.547539 3.946615 4.531330 3.238355 2.611523 0.000000 5.733936 5.520514 6.482308 1.482168 2.499878 2.500092 3.795052 3.111306 3.091696 3.801228 4.401343 4.070852 0.000000 3.224473 1.386272 1.265635 5.249849 4.841680 5.723386 3.440741 6.050272 6.566477 4.726193 3.848994 2.477482 6.509399 0.000000 4.388438 2.395675 2.436723 6.643930 6.091926 7.166817 4.691626 7.257762 7.910437 6.164564 5.159477 3.793652 7.856107 1.488506 0.000000 4.992424 3.696063 2.875639 7.730477 7.291273 8.096912 5.830832 8.404629 8.908430 6.927649 6.019919 4.965569 8.993585 2.493574 1.419508 0.000000 5.301334 2.778693 3.712023 7.118033 6.362859 7.819172 5.100758 7.512849 8.405019 7.004740 5.867094 4.274730 8.211421 2.543001 1.419514 2.458664 0.000000 6.271643 4.845336 4.284399 9.040438 8.511100 9.452707 7.061864 9.602654 10.199834 8.300129 7.316794 6.219766 10.274282 3.794387 2.449670 1.409453 2.833508 0.000000 6.518918 4.188985 4.883544 8.524110 7.732425 9.216531 6.473262 8.834281 9.764126 8.364299 7.191403 5.684725 9.599125 3.826315 2.448104 2.829894 1.410355 2.452839 0.000000 6.937966 5.043059 5.114263 9.392156 8.705241 9.953905 7.337829 9.795207 10.585906 8.938943 7.829171 6.521826 10.546528 4.314678 2.826769 2.446761 2.449361 1.415674 1.415660 0.000000 4.706468 3.811202 5.482883 2.145890 1.105337 3.303375 2.191034 2.235923 3.392292 3.931870 3.499815 2.739397 2.637299 5.070110 6.182463 7.485825 6.231224 8.620383 7.559219 8.653976 0.000000 4.679545 5.947724 6.019486 2.146196 3.304487 1.104182 3.946294 3.406762 2.243794 2.191190 3.513044 4.512115 2.644172 6.499910 7.975096 8.833067 8.702793 10.216672 10.104724 10.791669 4.176323 0.000000 2.829220 2.518670 3.985995 3.424938 2.189744 3.861039 1.108113 2.910136 3.926132 3.502682 2.184154 2.159621 4.634133 3.499968 4.485900 5.685034 4.665866 6.786710 5.960422 6.905140 2.505406 4.941191 0.000000 4.110917 5.057988 6.174113 3.363288 2.232445 3.242319 2.703594 1.104211 2.235993 3.612218 2.901360 4.203558 4.186812 5.984098 7.069174 8.184580 7.270483 9.313963 8.523280 9.466117 2.823466 4.239879 2.625215 0.000000 5.438459 5.805053 7.124803 2.979745 2.211320 3.233457 3.504799 1.104345 2.217246 4.256925 4.042550 4.703288 3.137449 6.910838 8.067126 9.282050 8.186639 10.440735 9.482339 10.532005 2.414189 3.992936 3.694408 1.777777 0.000000 5.462198 6.759223 7.390460 2.954352 3.210687 2.219194 4.299803 2.216511 1.104617 3.496868 4.077760 5.428206 3.085635 7.579486 8.936855 9.958399 9.396247 11.255882 10.762859 11.621993 3.942406 2.441825 4.907466 2.982344 2.358879 0.000000 4.164639 6.178617 6.515906 3.366982 3.263530 2.230881 3.718270 2.235990 1.104270 2.679756 2.974442 5.047108 4.168127 6.789849 8.094697 8.987623 8.661641 10.264510 9.980663 10.715063 4.248608 2.811638 4.207034 2.413531 2.969368 1.779359 0.000000 2.738307 4.179516 3.626456 2.684694 3.376359 2.173515 2.922969 4.107704 3.531051 1.107280 2.190518 3.031724 3.961340 4.332102 5.806039 6.485631 6.758949 7.888871 8.114590 8.611201 4.289316 2.508437 3.942454 4.551040 5.059229 4.343483 3.751787 0.000000 2.762402 5.302634 4.752608 3.438396 3.840243 2.200951 3.509163 3.870091 2.902272 1.105674 2.174616 4.261235 4.654484 5.443948 6.831674 7.444843 7.758866 8.806215 9.072403 9.540416 4.928014 2.533476 4.311499 4.095790 4.872673 3.722005 2.604390 1.784803 0.000000 2.014229 4.250170 4.538227 3.473491 2.822835 2.870947 2.165302 2.639973 2.702894 2.171483 1.104619 3.521398 4.811008 4.699228 5.880930 6.734809 6.474600 7.958703 7.739616 8.404504 3.790293 3.851156 2.402573 2.268987 3.719529 3.790920 2.397324 3.085018 2.434108 0.000000 3.012343 2.129641 2.386125 2.927462 3.087657 3.529250 2.222963 4.459061 4.685567 2.892470 2.711783 1.101778 4.140504 2.553772 4.000545 4.952361 4.766241 6.295430 6.150553 6.804736 3.496184 4.164304 3.052456 4.821905 5.281607 5.556191 5.160601 2.335747 3.862847 3.779395 0.000000 4.148492 2.053379 3.690014 2.836097 2.542475 4.009285 2.191673 4.096118 4.826834 3.950569 3.502548 1.101559 3.684686 3.219481 4.356636 5.612800 4.586561 6.779107 5.959535 6.927036 2.342587 4.762092 2.703692 4.512237 4.629313 5.576427 5.527993 3.730004 5.036430 4.321951 1.794496 0.000000 6.204612 5.359145 6.598002 2.120418 2.776267 3.443761 4.018949 3.657501 4.004179 4.567472 4.943545 4.025825 1.104702 6.456218 7.701181 8.908580 7.909493 10.123056 9.258641 10.280747 2.469822 3.686949 4.744216 4.662480 3.548853 4.052651 5.086471 4.610355 5.522656 5.423214 4.226651 3.361452 0.000000 6.196069 6.134316 6.795222 2.117855 3.441250 2.776226 4.555290 4.023673 3.640941 4.037594 4.947297 4.657934 1.104412 6.982497 8.376162 9.421700 8.850920 10.739628 10.244303 11.111721 3.679966 2.475599 5.500481 5.099599 4.111354 3.509419 4.639851 4.009689 4.781312 5.441271 4.477494 4.317186 1.784720 0.000000 6.253134 6.286020 7.338065 2.196397 2.821518 2.817178 4.301440 2.864942 2.835551 4.290227 4.830903 4.873185 1.116241 7.329294 8.653821 9.822667 8.942073 11.088070 10.318262 11.312754 2.938825 2.945799 5.004432 3.959124 2.574064 2.503528 3.924262 4.679469 5.008608 5.000625 5.060071 4.525729 1.796059 1.795920 0.000000 1.000932 2.931882 1.851364 4.355356 4.161629 4.145138 2.777813 4.934490 4.948427 2.752962 2.042960 2.769719 5.817617 2.535516 3.786331 4.315433 4.860577 5.665448 6.089400 6.429678 4.908256 4.866760 3.199781 4.839343 5.992663 6.005543 4.882285 2.574560 3.142415 2.878365 2.466597 3.863091 6.199564 6.185773 6.490296 0.000000 4.709176 4.030617 2.528619 7.656784 7.380804 7.868166 5.907989 8.461305 8.773719 6.589534 5.850050 5.070174 8.961931 2.667102 2.168381 1.094811 3.440809 2.189471 3.924433 3.448581 7.712416 8.516100 5.921261 8.285325 9.405979 9.821301 8.792259 6.068302 6.996517 6.608705 4.837650 5.825486 8.983364 9.288996 9.816177 3.945150 0.000000 5.281009 2.418517 4.022035 6.539603 5.681740 7.368790 4.578124 6.836906 7.861795 6.743418 5.581483 3.815855 7.535752 2.758660 2.174201 3.444020 1.093476 3.926879 2.184515 3.446453 5.412117 8.288484 4.071091 6.625840 7.411168 8.803149 8.206965 6.584532 7.585121 6.144531 4.508543 3.949289 7.159849 8.252653 8.212086 4.947765 4.332883 0.000000 6.927749 5.820726 4.944088 9.902746 9.439855 10.226935 7.962909 10.505135 11.012345 8.993571 8.077428 7.134029 11.163846 4.666547 3.442343 2.173944 3.928733 1.095227 3.445375 2.181143 9.609629 10.944740 7.730542 10.206223 11.382427 12.077694 11.018786 8.541803 9.412043 8.714403 7.105909 7.739990 11.055926 11.574858 11.995453 6.300219 2.526444 5.022103 0.000000 7.322453 4.835150 5.847893 9.055954 8.167319 9.838730 7.021361 9.233722 10.289592 9.099772 7.876473 6.294275 10.043419 4.713701 3.441178 3.925229 2.174372 3.444773 1.095341 2.180105 7.869043 10.760400 6.410865 8.898248 9.784002 11.254014 10.547562 8.910300 9.851486 8.358323 6.878711 6.435332 9.620558 10.750877 10.709946 6.967485 5.019764 2.518735 4.349609 0.000000 7.976680 6.112626 6.188186 10.468716 9.750234 11.039717 8.395226 10.817306 11.642176 10.022319 8.890164 7.598783 11.606863 5.410480 3.922630 3.438956 3.441106 2.180548 2.180562 1.095861 9.664406 11.884831 7.915723 10.452974 11.532034 12.679331 11.756467 9.702081 10.607062 9.429015 7.896183 7.970236 11.312472 12.183374 12.363434 7.490536 4.356785 4.352743 2.511786 2.510145 0.000000 0.9564541 0.1475856 0.1404841 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= 234 234 234 234 234 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11406 LenP2D= 36496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.05D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 234 234 234 234 234 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -901.173016488253 -901.298222259125 -0.125205770872 -901.426041450161 -0.127819191036 -900.444610952887 0.981430497274 -901.423309004160 -0.978698051273 -901.535711772423 -0.112402768263 -901.536625524295 -0.000913751872 -901.536988383545 -0.000362859250 -901.537032165911 -0.000043782366 -901.537040938643 -0.000008772731 -901.537281144362 -0.000240205720 -901.537282046250 -0.000000901888 -901.537281605357 0.000000440893 -901.537282272127 -0.000000666770 -901.537282296833 -0.000000024706 -901.537282297744 -0.000000000911 -901.537282297852 -0.000000000108 -901.537282297895 -0.000000000043 -901.537282298 18 8.977779065956e+02 -5.282703386871e+03 1.893497976468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.27477338e-01 -1.33484064e+00 -8.00379809e-02 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018044016 0.021722487 0.008851083 0.008507231 -0.013090463 0.003158942 -0.018217010 0.064296487 -0.018203270 -0.007340374 -0.009058891 -0.001393422 0.003447272 0.004950874 0.000112058 0.004107075 0.003114133 -0.004181192 -0.009460692 -0.010844570 0.006346493 0.000209366 -0.007558620 0.004479612 -0.008271714 0.002383616 0.001503372 -0.007096117 0.000905121 -0.000819307 -0.009363052 -0.006018730 0.005839510 -0.000670708 -0.005329408 -0.006158204 0.007394797 0.006682883 -0.004703572 0.020615177 -0.046240990 0.014385319 -0.006856545 0.006462996 -0.003243571 -0.002139601 0.009778573 -0.002449585 -0.005431204 -0.011149909 -0.000151247 0.005072097 0.008969715 0.000541152 0.001974786 -0.008914802 0.002015897 0.011204243 -0.001366614 0.004271601 -0.001089414 0.003905266 -0.002786519 0.003998667 -0.002363584 -0.000599033 -0.002718671 0.001842693 -0.005538343 0.002469887 0.000656549 0.002073477 -0.001286959 -0.002258416 -0.000899877 -0.002092642 -0.001798310 -0.001273798 -0.000206877 0.002966405 0.001295219 0.001096950 -0.002703876 -0.001075229 -0.000085176 0.000618663 0.003100508 -0.001797616 -0.004755532 -0.008998157 0.000495142 -0.002160795 -0.000791678 -0.007490745 0.002392782 0.001319883 0.001159515 -0.001838248 -0.000142651 -0.001410008 0.000686802 -0.000724259 -0.006266383 -0.004709904 0.005357734 0.003549139 0.000299240 -0.002743808 -0.001450598 0.000167046 -0.000577613 -0.000397285 0.000560561 -0.000239123 0.002617058 0.003201661 0.000525958 0.001495538 -0.003967730 0.001107989 0.003681436 -0.000435163 0.001407652 0.064296487 0.009417159 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -901.548664893763 -901.548795149847 -0.000130256084 -901.548794591521 0.000000558326 -901.548941659587 -0.000147068065 -901.548939730189 0.000001929398 -901.548942594211 -0.000002864022 -901.548942687907 -0.000000093696 -901.548942733328 -0.000000045421 -901.548942733918 -0.000000000590 -901.548942734256 -0.000000000338 -901.548942734288 -0.000000000032 -901.548942734 11 8.970504515354e+02 -5.252582517734e+03 1.878864439416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 -18.807964 -18.763503 -18.726986 -13.989350 -10.033712 -9.950931 -9.937308 -9.930483 -9.930333 -9.925495 -9.921456 -9.919063 -9.917817 -9.917710 -9.917205 -9.913603 -9.904859 -9.896695 -9.894555 -9.884668 -1.009524 -0.930678 -0.899509 -0.855424 -0.789693 -0.729471 -0.709285 -0.696557 -0.686213 -0.679534 -0.642053 -0.615367 -0.585210 -0.565779 -0.555556 -0.540647 -0.518616 -0.509272 -0.489354 -0.473898 -0.460698 -0.442324 -0.432143 -0.419984 -0.411532 -0.406944 -0.401944 -0.397372 -0.392843 -0.388846 -0.384085 -0.377097 -0.365355 -0.358437 -0.353659 -0.350134 -0.335271 -0.331394 -0.322894 -0.314846 -0.313117 -0.308028 -0.299259 -0.294932 -0.291619 -0.282573 -0.274859 -0.255863 -0.248689 -0.237922 -0.237289 -0.230137 -0.194522 -0.170879 -0.090298 -0.047251 -0.000734 0.044815 0.064667 0.078910 0.086593 0.092752 0.096809 0.100875 0.103910 0.108042 0.111089 0.116294 0.124407 0.128113 0.133304 0.137160 0.143310 0.146686 0.153646 0.156821 0.156947 0.158027 0.159572 0.171712 0.183423 0.186694 0.190672 0.197652 0.202937 0.205670 0.207312 0.213557 0.220888 0.230471 0.244592 0.245452 0.249759 0.254018 0.261448 0.264501 0.274131 0.280859 0.282556 0.289630 0.294952 0.297082 0.303383 0.316483 0.318905 0.325600 0.332801 0.341732 0.342855 0.346958 0.353938 0.361906 0.364777 0.369739 0.376090 0.380625 0.382921 0.387402 0.395186 0.400933 0.409034 0.414622 0.419579 0.424793 0.431493 0.449702 0.453773 0.455112 0.460219 0.468795 0.471046 0.479830 0.488353 0.494302 0.506835 0.511167 0.522265 0.544127 0.554594 0.568390 0.585800 0.595064 0.605796 0.610936 0.618539 0.638985 0.658104 0.680646 0.703181 0.734656 0.741531 0.769471 0.782344 0.782958 0.802236 0.837173 0.844774 0.869680 0.885667 0.897708 0.910836 0.917799 0.923519 0.937405 0.946135 0.961985 0.965672 0.970787 0.991698 1.016401 1.023992 1.034148 1.047995 1.056541 1.063778 1.081018 1.101159 1.104336 1.110160 1.127520 1.130178 1.149532 1.163096 1.179186 1.188485 1.199246 1.220714 1.235297 1.260412 1.273753 1.290350 1.301695 1.335776 1.365885 1.416398 1.468862 1.486260 1.520125 1.549676 1.714001 1.791637 1.805783 22.270932 22.440542 22.474667 22.542528 22.545321 22.583298 22.585470 22.600779 22.618111 22.633884 22.659654 22.671573 22.684656 22.689796 22.700770 22.763922 31.552923 41.523160 41.561782 41.585369 29.115358 29.117070 29.117592 22.048856 15.956466 15.958052 15.960042 15.958371 15.953540 15.959011 15.956237 15.954502 15.955677 15.954777 15.955821 15.957401 15.956695 15.957688 15.957911 15.956052 2.477824 2.803931 2.479338 1.633900 1.511804 1.575139 1.555994 1.544129 1.619580 1.480979 1.657362 1.504581 1.597529 1.480219 1.479923 1.568345 1.331022 1.562027 1.269473 1.457958 1.179726 1.413954 1.157316 1.560536 1.358496 1.437478 1.497387 1.305800 1.336060 1.598593 1.220137 1.381004 1.224938 1.126221 1.269380 1.187665 1.305996 1.103734 1.458868 1.437851 1.441971 1.557269 1.802820 1.448633 1.485923 1.389509 1.456329 2.164895 1.945105 1.479688 1.186477 2.281824 2.248033 1.777436 1.809597 1.393141 1.887199 2.064446 1.362391 1.520329 1.169126 1.219675 1.286028 1.663359 1.511155 1.430670 1.321985 1.198685 1.139673 1.332000 1.265817 1.467276 1.521261 1.438089 1.398293 1.232433 1.435976 1.301318 1.428670 1.478025 1.607294 1.582519 1.500816 1.504393 1.478669 1.296386 1.421343 1.322861 1.601891 1.487654 1.430742 1.789675 1.552620 1.368555 1.346029 1.342211 1.672501 1.712567 1.815650 1.573029 1.589797 1.609958 1.576872 1.639917 1.839494 1.345907 1.733662 1.584335 1.819528 1.592258 1.712655 1.755361 2.054356 1.678194 1.829825 1.816144 1.676714 1.711087 2.166830 1.911567 2.210829 1.941813 2.321679 2.436876 2.367910 1.988969 2.000854 2.366180 2.251983 1.948574 2.206316 1.706662 1.899839 1.912212 2.070753 1.779136 2.185351 2.216793 2.034993 1.979120 2.156998 1.923006 2.073045 2.075405 3.248037 1.950081 2.004577 2.186531 2.913794 2.046320 2.291065 2.573211 2.255695 2.467778 2.407914 2.773592 2.444969 2.743499 2.880464 2.902181 2.799323 2.938434 2.912316 2.880380 2.862007 2.995353 2.926508 2.978305 2.937350 2.910001 2.971380 3.011008 2.983066 2.933164 2.836487 2.948930 2.755016 2.726371 2.753021 2.702337 2.763472 2.687715 2.745012 2.708291 2.735046 2.848347 2.848885 2.842577 2.790749 2.771758 2.825326 2.867044 2.954255 3.096470 3.026016 3.074282 3.088775 3.228693 4.067162 5.097632 5.237953 5.006828 57.409693 57.415719 57.408420 57.407137 57.406131 57.401237 57.399768 57.409908 57.401924 57.399344 57.392043 57.396691 57.378302 57.389949 57.376793 57.380847 80.072249 105.847874 105.840004 105.844406 8.970504515354D+02 PT4516.700S 2017-11-30T13:38:10.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.440580 -0.267251 -0.265335 -0.089091 -0.226876 -0.108361 -0.053053 -0.502313 -0.489588 -0.499347 -0.132158 -0.420017 -0.650208 0.227093 0.216967 -0.350111 -0.340809 -0.223017 -0.223172 -0.224813 0.242389 0.230780 0.249793 0.225690 0.236694 0.237785 0.223725 0.209473 0.223085 0.227952 0.238819 0.246527 0.225971 0.230377 0.204963 0.360324 0.268279 0.272429 0.237045 0.234751 0.235189 0.00000 -9.95093 -9.93731 -9.93048 -9.93033 -9.92549 -9.92146 -9.91906 -9.91782 -9.91771 -9.91721 -9.91360 -9.90486 -9.89669 -9.89455 -9.88467 -1.00952 -0.93068 -0.89951 -0.85542 -0.78969 -0.72947 -0.70928 -0.69656 -0.68621 -0.67953 -0.64205 -0.61537 -0.58521 -0.56578 -0.55556 -0.54065 -0.51862 -0.50927 -0.48935 -0.47390 -0.46070 -0.44232 -0.43214 -0.41998 -0.41153 -0.40694 -0.40194 -0.39737 -0.39284 -0.38885 -0.38409 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5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13231 0.85948 0.94064 0.91480 1.11676 1.17258 1.15939 0.35137 0.41990 0.39226 1.13238 0.85929 0.94747 0.90169 1.05201 1.14106 1.22775 0.25896 0.30095 0.44764 1.13249 0.85922 0.96616 0.87600 1.23216 1.10342 1.05193 0.40271 0.28958 0.39666 1.15951 0.83073 0.83716 0.78375 1.04946 0.93491 0.99752 0.24199 0.08817 0.15084 1.17443 0.81397 0.72902 0.61663 0.86786 0.89743 0.80167 0.09434 0.17648 0.05841 1.17443 0.81404 0.73223 0.59119 0.86343 0.83297 0.87143 0.07277 0.01568 0.15112 1.17434 0.81399 0.72554 0.58781 0.86311 0.87561 0.88110 0.04726 0.03588 0.05762 1.17432 0.81420 0.72307 0.63369 0.86095 0.89168 0.89782 0.13017 0.19967 0.17628 1.17432 0.81423 0.72364 0.62944 0.89569 0.87600 0.87705 0.19389 0.15726 0.14305 1.17430 0.81412 0.72542 0.63479 0.87870 0.88533 0.90030 0.17430 0.16332 0.14612 1.17445 0.81405 0.73741 0.56602 0.81119 0.80100 0.92712 0.05703 0.03907 0.19283 1.17446 0.81401 0.74687 0.68165 0.67754 0.99321 0.89900 0.03388 0.23974 0.12808 1.17429 0.81430 0.73476 0.69088 0.89993 0.88521 0.89203 0.19807 0.18265 0.17150 1.17462 0.81384 0.80725 0.22192 0.90073 0.80091 0.74366 0.06345 0.08931 0.15115 1.17434 0.81389 0.75354 0.47509 0.87514 0.92941 0.80832 -0.04493 -0.20060 0.20120 1.17441 0.81401 0.75632 0.56032 0.91192 0.93891 0.75095 0.06053 0.15925 0.21067 1.17441 0.81400 0.75558 0.56327 0.91850 0.93374 0.75046 0.06986 0.15374 0.20326 1.17441 0.81416 0.75604 0.52184 0.91049 0.92811 0.76797 0.04082 0.08968 0.21559 1.17441 0.81415 0.75577 0.51942 0.90492 0.93001 0.77119 0.01050 0.10559 0.23177 1.17445 0.81415 0.76008 0.52562 0.92801 0.90890 0.75466 0.15474 -0.02551 0.22606 0.52014 0.23609 0.51970 0.24804 0.51207 0.24054 0.51440 0.26016 0.51643 0.24997 0.51661 0.25038 0.51428 0.26353 0.51182 0.27641 0.51270 0.26544 0.52269 0.24974 0.51040 0.23723 0.51544 0.24670 0.51333 0.26148 0.51300 0.25677 0.51228 0.28858 0.46853 0.16858 0.51023 0.21880 0.51209 0.21925 0.51518 0.25067 0.51537 0.25318 0.51534 0.25190 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 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.459496 -0.269215 -0.310315 -0.074035 -0.230242 -0.119309 -0.062275 -0.501843 -0.484571 -0.496702 -0.120142 -0.388430 -0.643625 0.233166 0.214590 -0.337281 -0.336816 -0.219105 -0.217735 -0.221168 0.243765 0.232263 0.247394 0.225433 0.233599 0.233013 0.222188 0.211774 0.221858 0.227572 0.252368 0.237862 0.225192 0.230239 0.199136 0.362894 0.270972 0.268661 0.234151 0.231451 0.232765 0.00000 -1.29009036e-01 -1.33148949e+00 -3.01241919e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3279 -3.3843 -0.7657 3.4853 -90.8072 -116.5244 -123.6491 5.0517 6.4538 -2.5480 19.5197 -6.1975 -13.3222 5.0517 6.4538 -2.5480 88.3795 15.0230 -28.5838 19.1264 14.3655 18.8677 -8.7376 -2.9860 -12.3937 -2.3430 -7577.1717 -1212.6131 -728.4419 -510.0242 -114.7245 -571.1944 -102.9287 -420.1018 -112.4455 -1494.0622 -1568.9960 -340.2025 -33.9792 -97.8881 -215.7905 0 -901.5489427 7.61E-9 5.686E-5 14.5124374,-4.6077252,-9.9047122,3.7557922,4.7982296,-1.8943692 C01 [X(C16H21N1O3)] -0.129009 -1.3314895 -0.3012419 @ 0.000145876 0.000061129 0.000068561 -0.000242864 -0.000204579 -0.000023300 -0.000002979 0.000004868 0.000004109 0.000017696 0.000023006 -0.000011561 0.000045059 0.000028839 0.000023092 0.000008470 -0.000048508 -0.000045034 -0.000097140 -0.000068616 -0.000033520 0.000014088 -0.000028865 0.000069832 -0.000080466 0.000027656 0.000030610 0.000058335 0.000078362 0.000057822 -0.000114979 -0.000090011 -0.000072935 0.000155506 0.000015730 0.000007787 0.000030305 0.000004482 -0.000024009 0.000262851 0.000259348 0.000053241 -0.000099039 -0.000008078 -0.000028828 0.000024806 0.000018509 0.000012641 -0.000002437 -0.000032387 -0.000000553 -0.000002050 -0.000008091 0.000007942 0.000001919 -0.000001465 -0.000002684 0.000001970 -0.000006461 0.000003051 0.000000738 -0.000009938 -0.000014503 -0.000015762 0.000015462 0.000006659 0.000007453 -0.000009269 -0.000010427 -0.000004370 0.000003658 -0.000017179 -0.000003424 0.000019745 -0.000030808 0.000012834 0.000000561 -0.000008797 0.000009722 -0.000018509 -0.000002633 -0.000020806 -0.000012486 0.000004818 -0.000002263 -0.000011022 0.000006134 -0.000021357 -0.000005047 0.000000614 -0.000009302 -0.000019064 0.000010563 -0.000041239 -0.000006007 -0.000033307 -0.000009337 0.000012235 -0.000007725 -0.000006048 0.000016845 0.000007137 -0.000002201 0.000013119 -0.000015351 -0.000019987 0.000011365 -0.000003905 -0.000002202 -0.000005794 0.000013082 0.000001598 0.000005756 -0.000008882 0.000003507 -0.000008415 0.000014086 0.000000727 -0.000006832 -0.000007263 -0.000003210 -0.000011230 0.000001421 254.17609999999985 AuxInfo=1/0/N:13,20,18,19,16,17,9,8,10,12,15,6,7,5,11,14,4,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,16.3,19.1/rA:41OOO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6s8;s6;s1s7s10;s2s7;s4;s2s3;s14;s15;s15;s16;s17;s18s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000221245 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:13,20,18,19,16,17,9,8,10,12,15,6,7,5,11,14,4,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,16.3,19.1/rA:41OOO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6s8;s6;s1s7s10;s2s7;s4;s2s3;s14;s15;s15;s16;s17;s18s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10215.inp" -scrdir="/scratch/" chk=000221245-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 000221245 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000938 0.000137 0.109694 0.027014 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.811433e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1575.1186685783 242 564 242 74 74 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 41 41 41 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 0 254.17609999999985 AuxInfo=1/0/N:13,20,18,19,16,17,9,8,10,12,15,6,7,5,11,14,4,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,16.3,19.1/rA:41OOO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6s8;s6;s1s7s10;s2s7;s4;s2s3;s14;s15;s15;s16;s17;s18s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.353029 0.000000 2.782670 2.330351 0.000000 4.252754 4.360332 5.158677 0.000000 3.868486 3.763852 5.034547 1.501371 0.000000 3.859043 5.083870 5.376174 1.503026 2.321569 0.000000 2.538434 2.524039 3.651711 2.459074 1.559669 2.907432 0.000000 4.353535 5.059794 6.170383 2.444155 1.571790 2.471641 2.610990 0.000000 4.374047 5.799976 6.380766 2.438355 2.472151 1.574345 3.312693 1.566364 0.000000 2.500697 4.408046 4.181161 2.462493 2.880232 1.549795 2.566813 3.249333 2.584255 0.000000 1.460743 3.451462 3.598425 2.944245 2.536463 2.553651 1.562236 2.952821 2.986964 1.549291 0.000000 3.073067 1.500777 2.796178 2.878777 2.520929 3.682957 1.547539 3.946615 4.531330 3.238356 2.611524 0.000000 5.733935 5.520514 6.482308 1.482168 2.499878 2.500092 3.795052 3.111305 3.091696 3.801228 4.401343 4.070852 0.000000 3.224473 1.386272 1.265635 5.249848 4.841680 5.723386 3.440741 6.050272 6.566476 4.726193 3.848995 2.477482 6.509399 0.000000 4.388438 2.395674 2.436723 6.643930 6.091926 7.166817 4.691625 7.257762 7.910437 6.164564 5.159477 3.793652 7.856107 1.488506 0.000000 4.992424 3.696063 2.875639 7.730477 7.291274 8.096912 5.830832 8.404629 8.908430 6.927649 6.019920 4.965569 8.993585 2.493574 1.419509 0.000000 5.301334 2.778693 3.712023 7.118033 6.362859 7.819172 5.100758 7.512848 8.405019 7.004740 5.867094 4.274729 8.211421 2.543001 1.419514 2.458664 0.000000 6.271643 4.845336 4.284398 9.040438 8.511100 9.452707 7.061864 9.602653 10.199833 8.300129 7.316794 6.219765 10.274282 3.794387 2.449670 1.409452 2.833507 0.000000 6.518919 4.188985 4.883544 8.524110 7.732425 9.216531 6.473261 8.834281 9.764126 8.364299 7.191404 5.684725 9.599125 3.826315 2.448104 2.829895 1.410355 2.452839 0.000000 6.937966 5.043059 5.114263 9.392156 8.705241 9.953905 7.337828 9.795206 10.585905 8.938944 7.829171 6.521826 10.546527 4.314678 2.826770 2.446761 2.449361 1.415674 1.415660 0.000000 4.706468 3.811203 5.482883 2.145890 1.105337 3.303375 2.191034 2.235923 3.392292 3.931870 3.499815 2.739398 2.637298 5.070110 6.182463 7.485825 6.231225 8.620383 7.559219 8.653977 0.000000 4.679545 5.947725 6.019486 2.146197 3.304488 1.104182 3.946295 3.406763 2.243795 2.191190 3.513044 4.512116 2.644172 6.499910 7.975095 8.833067 8.702793 10.216672 10.104724 10.791669 4.176323 0.000000 2.829221 2.518670 3.985995 3.424939 2.189745 3.861039 1.108112 2.910136 3.926132 3.502682 2.184155 2.159621 4.634133 3.499968 4.485899 5.685034 4.665866 6.786709 5.960421 6.905140 2.505407 4.941192 0.000000 4.110917 5.057988 6.174113 3.363288 2.232445 3.242318 2.703594 1.104211 2.235992 3.612218 2.901360 4.203559 4.186812 5.984098 7.069174 8.184581 7.270483 9.313963 8.523280 9.466117 2.823466 4.239879 2.625216 0.000000 5.438459 5.805053 7.124803 2.979745 2.211319 3.233457 3.504798 1.104345 2.217247 4.256925 4.042550 4.703288 3.137449 6.910838 8.067125 9.282050 8.186638 10.440735 9.482338 10.532005 2.414188 3.992936 3.694408 1.777776 0.000000 5.462198 6.759223 7.390460 2.954353 3.210687 2.219193 4.299803 2.216511 1.104617 3.496867 4.077759 5.428206 3.085634 7.579486 8.936855 9.958399 9.396247 11.255881 10.762859 11.621992 3.942405 2.441825 4.907466 2.982343 2.358879 0.000000 4.164639 6.178617 6.515906 3.366982 3.263529 2.230880 3.718270 2.235991 1.104269 2.679756 2.974442 5.047108 4.168127 6.789848 8.094697 8.987623 8.661641 10.264510 9.980663 10.715063 4.248608 2.811638 4.207034 2.413531 2.969369 1.779359 0.000000 2.738307 4.179517 3.626456 2.684694 3.376360 2.173516 2.922970 4.107705 3.531052 1.107281 2.190518 3.031724 3.961340 4.332102 5.806038 6.485631 6.758949 7.888871 8.114590 8.611200 4.289316 2.508438 3.942454 4.551040 5.059230 4.343483 3.751787 0.000000 2.762402 5.302634 4.752608 3.438396 3.840243 2.200951 3.509163 3.870091 2.902271 1.105674 2.174615 4.261235 4.654483 5.443948 6.831673 7.444844 7.758866 8.806215 9.072403 9.540416 4.928014 2.533476 4.311500 4.095790 4.872674 3.722005 2.604390 1.784804 0.000000 2.014229 4.250170 4.538228 3.473491 2.822835 2.870946 2.165302 2.639973 2.702893 2.171482 1.104618 3.521398 4.811007 4.699228 5.880930 6.734810 6.474600 7.958703 7.739616 8.404505 3.790293 3.851155 2.402574 2.268987 3.719529 3.790919 2.397324 3.085018 2.434107 0.000000 3.012343 2.129641 2.386125 2.927462 3.087658 3.529250 2.222964 4.459061 4.685567 2.892471 2.711783 1.101778 4.140504 2.553772 4.000545 4.952361 4.766241 6.295430 6.150553 6.804736 3.496184 4.164304 3.052456 4.821905 5.281607 5.556191 5.160601 2.335747 3.862847 3.779395 0.000000 4.148492 2.053378 3.690014 2.836096 2.542476 4.009286 2.191672 4.096117 4.826834 3.950569 3.502548 1.101558 3.684687 3.219480 4.356635 5.612800 4.586560 6.779107 5.959534 6.927036 2.342587 4.762092 2.703691 4.512237 4.629313 5.576427 5.527993 3.730005 5.036430 4.321951 1.794495 0.000000 6.204612 5.359145 6.598002 2.120418 2.776267 3.443761 4.018950 3.657501 4.004180 4.567472 4.943545 4.025826 1.104702 6.456218 7.701181 8.908580 7.909493 10.123056 9.258641 10.280747 2.469821 3.686949 4.744217 4.662480 3.548853 4.052651 5.086471 4.610355 5.522656 5.423213 4.226651 3.361452 0.000000 6.196069 6.134316 6.795223 2.117855 3.441250 2.776226 4.555291 4.023674 3.640942 4.037593 4.947297 4.657935 1.104413 6.982497 8.376162 9.421701 8.850920 10.739628 10.244303 11.111721 3.679966 2.475598 5.500481 5.099599 4.111354 3.509418 4.639851 4.009689 4.781312 5.441271 4.477494 4.317187 1.784721 0.000000 6.253134 6.286020 7.338066 2.196398 2.821518 2.817178 4.301440 2.864942 2.835551 4.290227 4.830903 4.873185 1.116241 7.329293 8.653820 9.822667 8.942073 11.088070 10.318261 11.312754 2.938824 2.945800 5.004432 3.959123 2.574064 2.503527 3.924261 4.679469 5.008609 5.000624 5.060071 4.525730 1.796059 1.795921 0.000000 1.000932 2.931882 1.851364 4.355356 4.161629 4.145139 2.777813 4.934490 4.948426 2.752962 2.042960 2.769719 5.817617 2.535515 3.786331 4.315433 4.860576 5.665447 6.089400 6.429677 4.908256 4.866760 3.199781 4.839343 5.992663 6.005543 4.882285 2.574560 3.142415 2.878365 2.466597 3.863090 6.199565 6.185773 6.490296 0.000000 4.709176 4.030616 2.528619 7.656783 7.380804 7.868166 5.907989 8.461305 8.773718 6.589534 5.850050 5.070174 8.961931 2.667102 2.168380 1.094811 3.440809 2.189470 3.924433 3.448581 7.712416 8.516100 5.921260 8.285324 9.405978 9.821300 8.792259 6.068302 6.996517 6.608704 4.837650 5.825486 8.983364 9.288996 9.816177 3.945150 0.000000 5.281009 2.418517 4.022035 6.539602 5.681740 7.368790 4.578123 6.836906 7.861795 6.743417 5.581483 3.815855 7.535751 2.758660 2.174201 3.444020 1.093477 3.926880 2.184515 3.446454 5.412117 8.288484 4.071090 6.625840 7.411167 8.803148 8.206964 6.584531 7.585121 6.144531 4.508543 3.949288 7.159848 8.252653 8.212085 4.947765 4.332883 0.000000 6.927749 5.820726 4.944088 9.902745 9.439856 10.226936 7.962909 10.505136 11.012345 8.993572 8.077428 7.134029 11.163846 4.666548 3.442344 2.173944 3.928733 1.095228 3.445375 2.181143 9.609629 10.944741 7.730542 10.206223 11.382427 12.077695 11.018787 8.541803 9.412044 8.714403 7.105909 7.739989 11.055927 11.574859 11.995454 6.300219 2.526444 5.022104 0.000000 7.322453 4.835150 5.847892 9.055953 8.167319 9.838730 7.021360 9.233722 10.289592 9.099772 7.876473 6.294274 10.043419 4.713701 3.441178 3.925229 2.174372 3.444773 1.095340 2.180105 7.869044 10.760400 6.410864 8.898248 9.784001 11.254014 10.547561 8.910300 9.851486 8.358323 6.878710 6.435331 9.620557 10.750877 10.709945 6.967484 5.019764 2.518735 4.349609 0.000000 7.976680 6.112626 6.188186 10.468716 9.750234 11.039718 8.395226 10.817306 11.642176 10.022320 8.890164 7.598783 11.606863 5.410481 3.922631 3.438957 3.441107 2.180549 2.180562 1.095862 9.664407 11.884832 7.915723 10.452975 11.532034 12.679331 11.756467 9.702081 10.607062 9.429016 7.896183 7.970236 11.312473 12.183374 12.363434 7.490537 4.356785 4.352743 2.511786 2.510145 0.000000 C16H21NO3 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 0 254.17609999999985 AuxInfo=1/0/N:13,20,18,19,16,17,9,8,10,12,15,6,7,5,11,14,4,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,16.3,19.1/rA:41OOO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6s8;s6;s1s7s10;s2s7;s4;s2s3;s14;s15;s15;s16;s17;s18s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9564541 0.1475856 0.1404841 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= 13203 NPrTT= 66913 LenC2= 11406 LenP2D= 36496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.05D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 234 234 234 234 234 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -901.196824889606 -901.310190803966 -0.113365914360 -901.401549831000 -0.091359027034 -900.627249979190 0.774299851810 -901.474514506580 -0.847264527390 -901.538282610798 -0.063768104218 -901.548072332508 -0.009789721710 -901.548799622623 -0.000727290115 -901.548834283319 -0.000034660696 -901.548848858685 -0.000014575366 -901.548995072195 -0.000146213511 -901.549000465813 -0.000005393617 -901.548999441335 0.000001024478 -901.549000664228 -0.000001222893 -901.549000737788 -0.000000073559 -901.549000738945 -0.000000001157 -901.549000739207 -0.000000000262 -901.549000739239 -0.000000000032 -901.549000739 18 8.970500466183e+02 -5.252581976948e+03 1.878864261012e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197632 IEndB= 197632 NGot= 402653184 MDV= 402530999 LenX= 402530999 LenY= 402471994 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652528 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= 760000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 3.70D+02 1.17D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.12D+02 2.59D+00. 123 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 3.48D-01 8.80D-02. 123 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 1.00D-04 9.51D-04. 73 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 2.21D-08 1.34D-05. 4 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 2.32D-12 1.18D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 9.74D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 571 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.591 2.487 169.131 9.401 -14.030 129.930 391.709 2.746 339.120 23.810 -50.333 228.833 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4739.600S 2017-11-30T13:58:31.000+01:00 -18.80797 -18.76351 -18.72698 -13.98935 -10.03372 -9.95093 -9.93730 -9.93049 -9.93033 -9.92549 -9.92146 -9.91907 -9.91782 -9.91772 -9.91721 -9.91360 -9.90486 -9.89672 -9.89456 -9.88467 -1.00953 -0.93068 -0.89950 -0.85543 -0.78970 -0.72947 -0.70928 -0.69655 -0.68621 -0.67954 -0.64205 -0.61537 -0.58521 -0.56578 -0.55556 -0.54065 -0.51862 -0.50928 -0.48936 -0.47390 -0.46070 -0.44233 -0.43215 -0.41999 -0.41153 -0.40694 -0.40195 -0.39738 -0.39284 -0.38885 -0.38409 -0.37710 -0.36535 -0.35844 -0.35366 -0.35013 -0.33527 -0.33140 -0.32290 -0.31485 -0.31312 -0.30803 -0.29926 -0.29494 -0.29162 -0.28257 -0.27486 -0.25586 -0.24869 -0.23792 -0.23729 -0.23014 -0.19452 -0.17088 -0.09030 -0.04725 -0.00074 0.04480 0.06466 0.07891 0.08659 0.09274 0.09679 0.10087 0.10390 0.10804 0.11108 0.11630 0.12441 0.12811 0.13330 0.13717 0.14331 0.14669 0.15364 0.15682 0.15694 0.15802 0.15957 0.17171 0.18341 0.18669 0.19067 0.19765 0.20293 0.20566 0.20731 0.21355 0.22089 0.23047 0.24459 0.24544 0.24975 0.25401 0.26139 0.26448 0.27412 0.28084 0.28254 0.28960 0.29493 0.29708 0.30337 0.31648 0.31889 0.32558 0.33279 0.34169 0.34284 0.34695 0.35393 0.36189 0.36476 0.36974 0.37607 0.38059 0.38283 0.38742 0.39518 0.40091 0.40901 0.41461 0.41956 0.42480 0.43146 0.44969 0.45376 0.45509 0.46019 0.46877 0.47104 0.47979 0.48834 0.49430 0.50683 0.51118 0.52226 0.54413 0.55459 0.56837 0.58577 0.59508 0.60579 0.61092 0.61852 0.63898 0.65806 0.68063 0.70318 0.73467 0.74154 0.76946 0.78232 0.78297 0.80222 0.83718 0.84476 0.86964 0.88566 0.89771 0.91083 0.91777 0.92351 0.93740 0.94614 0.96197 0.96567 0.97078 0.99169 1.01641 1.02400 1.03413 1.04798 1.05652 1.06375 1.08101 1.10116 1.10432 1.11016 1.12751 1.13016 1.14953 1.16309 1.17918 1.18846 1.19924 1.22069 1.23528 1.26039 1.27374 1.29033 1.30166 1.33576 1.36588 1.41638 1.46885 1.48625 1.52011 1.54970 1.71401 1.79164 1.80579 22.27093 22.44054 22.47466 22.54253 22.54532 22.58329 22.58547 22.60076 22.61811 22.63388 22.65965 22.67157 22.68465 22.68979 22.70077 22.76392 31.55292 41.52316 41.56178 41.58538 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 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.459504 -0.269137 -0.310252 -0.074101 -0.230457 -0.118510 -0.062569 -0.501889 -0.485040 -0.497397 -0.119547 -0.388417 -0.643664 0.233000 0.214678 -0.337381 -0.336865 -0.219092 -0.217734 -0.221153 0.243800 0.232144 0.247424 0.225527 0.233650 0.233168 0.222240 0.211865 0.221931 0.227504 0.252420 0.237842 0.225178 0.230266 0.199148 0.362855 0.271030 0.268700 0.234142 0.231434 0.232763 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C C C C C C C C C C C C -0.096649 -0.269137 -0.310252 -0.074101 0.013343 0.113634 0.184855 -0.042712 -0.029633 -0.063600 0.107957 0.101844 0.010929 0.233000 0.214678 -0.066351 -0.068165 0.015050 0.013700 0.011610 0.00000 -3.76836306e-01 -1.31831995e+00 -2.96537239e-02 2.62590958e+02 2.48686812e+00 1.69131334e+02 9.40147069e+00 -1.40303946e+01 1.29930249e+02 -27.0974 -0.0008 -0.0004 -0.0002 3.0586 11.0722 22.7367 33.3234 43.4374 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2712 32.6823 42.5763 96.0527 102.2921 121.8380 150.7691 184.1261 198.6635 207.3698 219.4586 229.4515 254.2491 292.7864 328.0293 335.4724 368.1356 387.7277 398.2734 403.4125 404.0245 445.4285 476.4430 531.3585 568.0413 613.7404 619.0475 635.2083 669.4666 689.7224 690.9193 702.3678 744.4052 755.5938 768.5723 789.4590 795.5049 824.2865 859.5299 864.0891 885.8709 890.5602 933.6534 948.3061 954.6897 966.5409 990.6537 995.8513 997.2257 1007.7139 1008.5724 1013.0231 1022.3792 1042.8971 1046.5961 1066.5031 1081.4043 1089.6395 1104.1527 1120.8522 1126.5138 1148.7425 1157.3959 1173.9996 1181.6746 1191.2852 1207.5254 1216.0871 1227.5630 1245.7476 1248.0155 1254.0540 1266.2666 1282.6043 1288.0556 1302.9263 1314.6898 1315.2184 1326.6876 1342.2991 1352.5088 1367.6398 1390.7686 1398.8233 1426.1990 1438.1178 1451.5316 1462.3673 1465.2532 1468.9107 1477.7676 1482.7867 1487.3407 1573.6124 1602.1251 1612.4086 2891.7707 2992.9942 3002.3380 3002.8627 3013.2753 3025.2998 3027.5499 3034.3205 3044.2042 3044.7247 3056.1632 3060.6210 3079.3521 3079.9105 3115.4463 3130.7143 3143.9307 3156.6126 3168.8812 3179.1602 3355.9753 4.4983 5.1750 4.0214 4.7347 6.0287 4.7963 4.6334 2.8517 3.9198 1.2183 2.5316 4.3633 2.9866 2.6763 4.3247 3.0171 3.0024 4.9090 3.8038 2.8548 3.2121 3.7601 5.9411 3.2103 2.6464 6.1035 2.8869 1.6154 3.7530 3.3234 3.2774 1.5787 4.0969 3.6971 4.5094 1.7520 2.1818 2.3410 3.5111 1.2470 3.3007 2.7263 2.2503 2.6802 1.4234 2.2481 6.2465 1.3938 2.0863 1.9996 1.3388 2.5246 2.3955 2.0720 2.6995 2.3620 1.8773 1.9742 1.7500 1.6451 1.8397 1.4571 1.9676 1.0569 1.1214 1.4324 1.4622 1.2546 1.2348 1.5004 1.4528 3.2013 1.4054 1.4103 1.3580 1.4768 1.3489 1.4278 1.4182 1.4814 1.3961 1.3926 10.1185 1.1518 1.1682 2.2481 1.1020 1.0732 1.0635 1.0831 2.2715 1.0520 1.0882 7.7446 7.5028 6.1779 1.0520 1.0613 1.0634 1.0797 1.0662 1.0774 1.0833 1.0862 1.0626 1.0836 1.1032 1.1004 1.1007 1.1046 1.1077 1.0856 1.0893 1.0940 1.0975 1.0979 1.0688 0.0008 0.0033 0.0043 0.0257 0.0372 0.0419 0.0621 0.0570 0.0911 0.0309 0.0718 0.1353 0.1138 0.1352 0.2742 0.2001 0.2397 0.4348 0.3555 0.2737 0.3089 0.4396 0.7946 0.5340 0.5031 1.3546 0.6518 0.3840 0.9910 0.9315 0.9218 0.4589 1.3376 1.2436 1.5694 0.6434 0.8135 0.9372 1.5283 0.5486 1.5262 1.2739 1.1558 1.4201 0.7644 1.2374 3.6119 0.8144 1.2224 1.1964 0.8024 1.5264 1.4753 1.3278 1.7422 1.5829 1.2935 1.3810 1.2570 1.2177 1.3756 1.1329 1.5529 0.8583 0.9226 1.1977 1.2561 1.0932 1.0963 1.3719 1.3332 2.9662 1.3277 1.3670 1.3275 1.4771 1.3737 1.4551 1.4707 1.5726 1.5047 1.5347 11.5312 1.3279 1.4000 2.7394 1.3681 1.3523 1.3453 1.3769 2.9226 1.3628 1.4183 11.2991 11.3466 9.4633 5.1829 5.6015 5.6475 5.7360 5.7038 5.8099 5.8505 5.8925 5.8018 5.9186 6.0710 6.0733 6.1493 6.1737 6.3346 6.2690 6.3437 6.4227 6.4931 6.5380 7.0920 1.2252 1.8097 0.3009 0.6333 3.0285 0.8242 0.6665 4.3110 2.1200 1.3889 3.8174 1.3079 2.0891 1.6567 8.0523 9.2602 7.1980 2.5579 1.9702 0.4596 4.0562 4.6533 5.7941 2.1310 4.8816 1.3295 25.5617 214.3934 27.0794 21.7102 38.4615 94.6454 3.7131 2.7747 4.3236 13.0809 24.7032 3.4622 30.0235 0.2104 33.6686 15.0291 2.3335 6.4733 3.7295 4.3782 0.7653 0.3102 17.0171 9.7278 0.2487 2.7439 50.6909 48.9205 30.2996 181.7098 14.7943 64.8072 2.9534 4.6752 40.8203 3.0366 0.6075 0.1393 41.8452 2.7147 13.3063 7.8986 12.8828 5.3278 10.3918 313.8701 73.4160 4.0378 3.0557 0.7585 3.8521 1.1995 7.0787 4.9165 12.3555 31.6947 3.5569 25.5490 3.2608 16.0963 6.2357 2.8044 13.8856 28.1247 6.0808 2.2446 28.5775 121.5812 58.8483 36.0793 115.5081 22.3360 16.9360 4.9304 47.1303 47.5436 59.8080 28.1289 12.4847 39.6700 4.3426 57.5692 32.3022 61.8005 6.7746 0.2437 12.2777 17.9690 18.8904 9.9923 274.5220 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.09 0.14 -0.11 0.00 0.05 -0.05 0.05 0.08 0.08 0.00 -0.06 0.03 0.05 0.02 0.04 -0.05 -0.07 0.00 0.02 0.09 -0.03 0.06 0.01 0.05 0.00 -0.05 0.02 -0.09 -0.01 -0.07 -0.05 0.08 -0.07 0.01 0.10 -0.04 0.02 -0.13 0.10 0.03 0.05 0.02 0.02 -0.01 0.01 0.03 0.02 0.16 0.00 -0.08 -0.14 0.02 -0.03 0.16 -0.01 -0.13 -0.14 0.00 -0.11 0.01 0.11 0.03 0.07 -0.09 -0.13 0.00 0.06 0.15 -0.03 0.08 0.07 0.03 0.11 -0.01 0.09 0.00 -0.10 0.06 -0.03 -0.02 -0.01 -0.12 -0.02 -0.09 -0.13 -0.01 -0.10 -0.04 0.09 -0.07 0.03 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