Gaussian 09 GINC-KIMIK2065 CBGUSER 000296830 EM64L-G09RevD.01 22-Apr-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 260.2053999999998 0 1 AuxInfo=1/0/N:21,15,19,20,13,14,17,18,10,11,7,6,9,16,8,5,12,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:39O1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s4;s5;s8;s8;s1s9;s10;s11;s13s14;s12;s16;s16;s17;s18;s19s20;s4;s6;s6;s2;s7;s7;s3;s9;s10;s11;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8702.inp" -scrdir="/scratch/" chk=000296830.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 000296830 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 12 4 6 25 5 7 28 5 8 22 9 7 23 24 26 27 10 11 12 29 13 30 14 31 16 15 32 15 33 34 17 18 19 35 20 36 21 37 21 38 39 1.2369 1.4957 1.4914 1.0283 1.3655 1.4797 1.0468 1.5311 1.5207 1.1329 1.3816 1.5385 1.1123 1.1123 1.1176 1.1126 1.403 1.4013 1.4379 1.0853 1.3972 1.089 1.3981 1.0905 1.5006 1.3988 1.0891 1.3981 1.0893 1.0886 1.401 1.4026 1.398 1.0901 1.3973 1.0919 1.3989 1.088 1.3988 1.0881 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 5 5 7 2 2 2 5 5 8 3 3 4 2 2 2 7 7 23 3 3 3 6 6 26 4 4 10 5 5 12 8 8 13 8 8 14 1 1 9 10 10 15 11 11 15 13 13 14 12 12 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 25 25 7 28 28 5 8 22 8 22 22 4 9 9 7 23 24 23 24 24 6 26 27 26 27 27 10 11 11 12 29 29 13 30 30 14 31 31 9 16 16 15 32 32 15 33 33 14 34 34 17 18 18 19 35 35 20 36 36 21 37 37 21 38 38 20 39 39 112.5818 109.2919 109.8412 122.9177 118.4207 117.693 113.1383 111.9665 104.5717 111.0299 106.2086 109.51 120.1452 121.472 118.3583 107.6309 113.6286 108.1506 110.47 109.8188 107.0928 110.8237 109.393 108.6957 109.7425 110.5831 107.5311 118.8392 121.4364 119.699 123.196 119.1299 117.671 120.077 120.2643 119.6579 120.029 120.2853 119.6765 122.701 118.9672 118.3256 120.15 119.8697 119.98 120.2144 119.7773 120.0077 119.83 120.0697 120.0997 121.4242 118.6464 119.9186 119.9188 120.0864 119.9927 120.0235 119.3437 120.6304 120.0885 119.906 120.0056 119.9744 119.9405 120.0843 120.0687 119.9645 119.9665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 25 25 25 4 4 4 25 25 25 7 7 28 28 5 5 5 28 28 28 2 2 8 8 22 22 2 2 5 5 22 22 3 3 4 4 2 2 2 23 23 23 24 24 24 4 4 11 11 4 4 10 10 5 5 29 29 8 8 30 30 8 8 31 31 1 1 9 9 10 10 32 32 11 11 33 33 12 12 18 18 12 12 17 17 16 16 35 35 16 16 36 36 17 17 37 37 18 18 38 38 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 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 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 8 22 5 8 22 7 23 24 7 23 24 4 9 4 9 6 26 27 6 26 27 3 9 3 9 3 9 10 11 10 11 10 11 12 29 12 29 3 26 27 3 26 27 3 26 27 13 30 13 30 14 31 14 31 1 16 1 16 15 32 15 32 15 33 15 33 17 18 17 18 14 34 14 34 13 34 13 34 19 35 19 35 20 36 20 36 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 39 -43.0503 83.331 -158.1837 -165.3971 -39.0158 79.4695 63.8154 -58.8391 -177.5922 -174.1479 63.1976 -55.5555 -8.7604 173.0684 -177.2291 4.5997 29.3595 -91.7734 151.0811 -162.093 76.7741 -40.3714 14.5201 -167.2523 -112.3574 65.8702 128.6712 -53.1012 88.4448 -89.7178 -144.0365 37.8008 -27.0686 154.7687 -3.5626 177.0927 178.2345 -1.1102 -54.9574 65.9689 -175.5652 69.6217 -169.452 -50.9861 -172.4728 -51.5465 66.9193 -178.031 2.2944 0.1643 -179.5103 178.0002 -3.1048 -0.1469 178.7481 -0.1928 -179.278 179.1607 0.0756 -0.0007 -179.8241 179.6758 -0.1475 -0.0339 179.6796 -178.9357 0.7778 142.0517 -36.7483 -38.8283 142.3717 -0.1803 -179.9173 179.6428 -0.0942 0.1977 179.9347 -179.5151 0.2218 -179.4037 0.0735 -0.6187 178.8585 179.8458 0.4053 1.0273 -178.4133 -0.139 179.8267 -179.6166 0.349 -0.6766 179.6599 178.7567 -0.9068 0.4911 -179.7254 -179.4746 0.309 -0.0823 -179.8658 179.5808 -0.2028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 234 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 39 39 39 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= 67656 LenC2= 11571 LenP2D= 36948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 9.00D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00405 0.00510 0.00796 0.00929 0.01231 0.01429 0.01488 0.01694 0.01750 0.01864 0.01951 0.02024 0.02060 0.02086 0.02088 0.02090 0.02102 0.02104 0.02107 0.02108 0.02109 0.02112 0.02113 0.02114 0.02116 0.02131 0.02181 0.03409 0.04173 0.04663 0.05498 0.05536 0.05912 0.06109 0.06283 0.07434 0.08412 0.08633 0.09103 0.09840 0.12028 0.14350 0.15250 0.15889 0.15968 0.15991 0.15998 0.15999 0.16000 0.16000 0.16000 0.16008 0.16029 0.16181 0.17515 0.19717 0.21975 0.21996 0.21999 0.22001 0.22310 0.22890 0.23485 0.23641 0.24373 0.25038 0.25415 0.27500 0.28982 0.29013 0.29982 0.30508 0.31140 0.31809 0.32018 0.32306 0.32353 0.32423 0.33705 0.34538 0.34702 0.34867 0.34895 0.34906 0.34927 0.34969 0.34976 0.35021 0.35039 0.35109 0.36704 0.37978 0.40079 0.41629 0.41630 0.41876 0.43001 0.43136 0.45166 0.45342 0.45544 0.45736 0.45857 0.45920 0.46017 0.47683 0.47902 0.50105 0.71247 0.92051 RFO step: Lambda=-9.12949572D-08. 1 2 0.00050499 0.00000014 0.00000009 0.00000006 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 A69 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 2.47867 2.82219 2.79349 1.94300 2.57260 2.77904 1.99964 2.89165 2.91522 2.09133 2.66211 2.90217 2.10797 2.08559 2.09425 2.08988 2.68199 2.68155 2.71877 2.06149 2.66911 2.07568 2.66990 2.07115 2.84491 2.67317 2.07090 2.67270 2.07090 2.07053 2.68615 2.68504 2.66728 2.06879 2.66356 2.06874 2.67339 2.07097 2.67482 2.07096 2.07115 1.98726 1.93395 1.96993 2.18887 1.94638 2.14261 1.92869 1.96047 1.86064 1.96417 1.86488 1.87863 2.08825 2.10495 2.08967 1.87395 1.98055 1.90077 1.91616 1.90941 1.88232 1.92512 1.91317 1.89726 1.90577 1.93405 1.88804 2.07049 2.13813 2.07251 2.13169 2.04583 2.10567 2.10960 2.08477 2.08879 2.10278 2.09117 2.08876 2.11668 2.05661 2.10988 2.09369 2.09373 2.09574 2.10034 2.08946 2.09332 2.08732 2.09775 2.09805 2.15559 2.05664 2.07093 2.10439 2.10437 2.07439 2.10876 2.05133 2.12309 2.09890 2.09052 2.09376 2.09606 2.09286 2.09426 2.08731 2.09668 2.09919 -0.83066 1.37863 -2.85093 -3.07364 -0.86434 1.18929 1.15633 -0.96436 -3.06106 -2.90235 1.26014 -0.83656 -0.10203 3.06657 -3.13492 0.03368 0.41059 -1.68839 2.53437 -2.85132 1.33289 -0.72754 0.28083 -2.88753 -1.92640 1.18842 2.29845 -0.86992 1.50038 -1.57148 -2.59274 0.61858 -0.54254 2.66879 -0.01488 3.12847 -3.12944 0.01391 -0.88389 1.21953 -2.98572 1.27667 -2.90310 -0.82516 -2.94409 -0.84067 1.23727 -3.06165 0.08832 0.01288 -3.12034 3.05469 -0.11976 -0.01709 3.09164 -0.00085 -3.13703 3.13893 0.00275 0.00008 -3.13249 3.13328 0.00070 0.00844 3.13808 -3.10034 0.02931 3.05880 -0.07571 -0.08803 3.06065 -0.00898 -3.13815 3.12359 -0.00559 0.00476 3.13393 -3.12486 0.00431 -3.13801 -0.00633 -0.00355 3.12813 3.14026 0.00068 0.00540 -3.13418 -0.00070 3.13856 -3.13255 0.00672 -0.00298 3.13901 3.13652 -0.00468 0.00318 -3.14076 -3.13607 0.00317 -0.00136 -3.14060 3.13984 0.00060 0.00006 0.00007 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00006 -0.00002 -0.00008 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00004 0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00007 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00005 0.00001 -0.00008 0.00005 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00005 0.00001 0.00000 -0.00001 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 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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2.47877 2.82248 2.79355 1.94302 2.57261 2.77905 1.99959 2.89158 2.91501 2.09128 2.66203 2.90229 2.10794 2.08559 2.09425 2.08986 2.68199 2.68160 2.71872 2.06156 2.66913 2.07567 2.66984 2.07116 2.84480 2.67316 2.07090 2.67273 2.07090 2.07052 2.68615 2.68506 2.66725 2.06881 2.66355 2.06876 2.67341 2.07097 2.67482 2.07096 2.07114 1.98746 1.93387 1.96998 2.18884 1.94639 2.14259 1.92881 1.96045 1.86056 1.96411 1.86489 1.87864 2.08830 2.10487 2.08969 1.87401 1.98055 1.90074 1.91619 1.90940 1.88230 1.92510 1.91322 1.89718 1.90556 1.93425 1.88810 2.07062 2.13797 2.07255 2.13165 2.04586 2.10568 2.10956 2.08478 2.08881 2.10276 2.09115 2.08882 2.11663 2.05669 2.10986 2.09369 2.09370 2.09576 2.10035 2.08948 2.09329 2.08733 2.09777 2.09801 2.15543 2.05677 2.07096 2.10437 2.10431 2.07446 2.10874 2.05133 2.12311 2.09890 2.09053 2.09376 2.09606 2.09286 2.09426 2.08733 2.09668 2.09918 -0.82999 1.37931 -2.85029 -3.07312 -0.86382 1.18977 1.15577 -0.96498 -3.06162 -2.90282 1.25962 -0.83702 -0.10274 3.06616 -3.13524 0.03366 0.41144 -1.68730 2.53540 -2.85089 1.33355 -0.72693 0.28072 -2.88794 -1.92654 1.18799 2.29832 -0.87034 1.50041 -1.57158 -2.59262 0.61858 -0.54242 2.66878 -0.01512 3.12829 -3.12939 0.01403 -0.88411 1.21923 -2.98596 1.27648 -2.90336 -0.82536 -2.94429 -0.84095 1.23705 -3.06147 0.08832 0.01317 -3.12023 3.05460 -0.11986 -0.01731 3.09141 -0.00060 -3.13670 3.13911 0.00301 -0.00011 -3.13254 3.13327 0.00083 0.00849 3.13807 -3.10028 0.02930 3.05831 -0.07600 -0.08859 3.06029 -0.00896 -3.13806 3.12346 -0.00564 0.00481 3.13391 -3.12474 0.00435 -3.13791 -0.00636 -0.00366 3.12790 3.14018 0.00060 0.00551 -3.13408 -0.00066 3.13851 -3.13238 0.00678 -0.00304 3.13902 3.13647 -0.00466 0.00320 -3.14080 -3.13596 0.00322 -0.00137 -3.14055 3.13976 0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000017 0.001766 0.000505 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.065508e-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 2 2 3 3 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 12 4 6 25 5 7 28 5 8 22 9 7 23 24 26 27 10 11 12 29 13 30 14 31 16 15 32 15 33 34 17 18 19 35 20 36 21 37 21 38 39 1.3117 1.4934 1.4783 1.0282 1.3614 1.4706 1.0582 1.5302 1.5427 1.1067 1.4087 1.5358 1.1155 1.1036 1.1082 1.1059 1.4192 1.419 1.4387 1.0909 1.4124 1.0984 1.4129 1.096 1.5055 1.4146 1.0959 1.4143 1.0959 1.0957 1.4214 1.4209 1.4115 1.0948 1.4095 1.0947 1.4147 1.0959 1.4155 1.0959 1.096 -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 = 0.0|-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 = -0.0001|-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 A69 4 4 6 5 5 7 2 2 2 5 5 8 3 3 4 2 2 2 7 7 23 3 3 3 6 6 26 4 4 10 5 5 12 8 8 13 8 8 14 1 1 9 10 10 15 11 11 15 13 13 14 12 12 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 25 25 7 28 28 5 8 22 8 22 22 4 9 9 7 23 24 23 24 24 6 26 27 26 27 27 10 11 11 12 29 29 13 30 30 14 31 31 9 16 16 15 32 32 15 33 33 14 34 34 17 18 18 19 35 35 20 36 36 21 37 37 21 38 38 20 39 39 113.8617 110.8073 112.8689 125.4127 111.5193 122.7625 110.506 112.3265 106.6069 112.5385 106.8496 107.6375 119.6478 120.605 119.7292 107.3697 113.4774 108.9061 109.7881 109.4011 107.8493 110.3011 109.6164 108.7048 109.1925 110.813 108.1766 118.6302 122.5061 118.7461 122.1366 117.2174 120.6459 120.8711 119.4485 119.6787 120.4806 119.8154 119.6773 121.2768 117.8353 120.8872 119.9594 119.9616 120.0769 120.3406 119.7174 119.9385 119.5946 120.1922 120.2094 123.5061 117.8369 118.6557 120.5725 120.5713 118.8538 120.8233 117.5324 121.6443 120.2582 119.7782 119.9635 120.0955 119.9121 119.9924 119.594 120.1309 120.275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 6 6 6 25 25 25 4 4 4 25 25 25 7 7 28 28 5 5 5 28 28 28 2 2 8 8 22 22 2 2 5 5 22 22 3 3 4 4 2 2 2 23 23 23 24 24 24 4 4 11 11 4 4 10 10 5 5 29 29 8 8 30 30 8 8 31 31 1 1 9 9 10 10 32 32 11 11 33 33 12 12 18 18 12 12 17 17 16 16 35 35 16 16 36 36 17 17 37 37 18 18 38 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 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 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 8 22 5 8 22 7 23 24 7 23 24 4 9 4 9 6 26 27 6 26 27 3 9 3 9 3 9 10 11 10 11 10 11 12 29 12 29 3 26 27 3 26 27 3 26 27 13 30 13 30 14 31 14 31 1 16 1 16 15 32 15 32 15 33 15 33 17 18 17 18 14 34 14 34 13 34 13 34 19 35 19 35 20 36 20 36 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 -47.5936 78.9899 -163.3461 -176.1064 -49.5229 68.1411 66.2528 -55.2538 -175.3859 -166.2926 72.2009 -47.9312 -5.8461 175.7014 -179.6178 1.9298 23.5249 -96.7374 145.2085 -163.3685 76.3692 -41.6848 16.0906 -165.4433 -110.3747 68.0914 131.6913 -49.8425 85.9654 -90.0394 -148.5531 35.4421 -31.085 152.9103 -0.8526 179.248 -179.3038 0.7968 -50.643 69.8739 -171.0689 73.1476 -166.3355 -47.2783 -168.6838 -48.1668 70.8903 -175.4195 5.0606 0.7378 -178.7821 175.021 -6.8618 -0.9793 177.1379 -0.0487 -179.7386 179.8473 0.1574 0.0047 -179.4786 179.5234 0.0402 0.4835 179.7989 -177.6362 1.6791 175.2562 -4.3378 -5.0436 175.3625 -0.5144 -179.803 178.9683 -0.3203 0.2725 179.561 -179.0413 0.2472 -179.7945 -0.3624 -0.2036 179.2284 179.9235 0.0388 0.3093 -179.5754 -0.04 179.8265 -179.4816 0.3848 -0.1707 179.8518 179.7092 -0.2682 0.1824 -179.9523 -179.6838 0.1815 -0.0779 -179.9429 179.8995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.2053999999998 AuxInfo=1/0/N:21,15,19,20,13,14,17,18,10,11,7,6,9,16,8,5,12,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:39O1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s4;s5;s8;s8;s1s9;s10;s11;s13s14;s12;s16;s16;s17;s18;s19s20;s4;s6;s6;s2;s7;s7;s3;s9;s10;s11;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.248149 0.000000 2.650095 2.829730 0.000000 4.387933 1.495749 2.511699 0.000000 2.864950 2.526143 1.365467 1.531108 0.000000 5.123810 1.491390 2.485037 2.484901 2.859092 0.000000 4.008094 2.445673 1.479745 2.946179 2.500040 1.538539 0.000000 5.110762 2.500261 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0.08259 0.13175 1.17438 0.81411 0.75499 0.51857 0.79031 0.90409 0.92752 0.22033 0.11097 0.01890 1.17438 0.81409 0.75502 0.52449 0.78652 0.89409 0.94192 0.19346 0.02118 0.14943 1.17439 0.81413 0.75539 0.52597 0.79250 0.91114 0.91788 0.21278 0.15001 -0.00822 1.17435 0.81381 0.75810 0.43236 0.91903 0.92288 0.77424 -0.11786 -0.20989 0.21096 1.17436 0.81399 0.75280 0.54316 0.94146 0.92466 0.76289 0.17245 0.06279 0.24212 1.17437 0.81398 0.75406 0.54599 0.91267 0.95706 0.75229 0.05074 0.21358 0.22119 1.17438 0.81410 0.75419 0.51442 0.91642 0.94393 0.76239 -0.03629 0.16709 0.23865 1.17438 0.81411 0.75521 0.51310 0.93657 0.92341 0.76242 0.13875 -0.02833 0.24343 1.17440 0.81413 0.75668 0.51630 0.93036 0.92747 0.76010 0.09663 0.02410 0.23828 0.50384 0.24022 0.51399 0.26704 0.51126 0.26587 0.50629 0.21937 0.50778 0.25848 0.51115 0.27850 0.45895 0.17389 0.51774 0.23467 0.51987 0.23603 0.51820 0.21716 0.51937 0.24875 0.51901 0.24808 0.51900 0.24594 0.51891 0.22877 0.51449 0.22128 0.52011 0.25060 0.51984 0.24970 0.51968 0.24992 4.0099 0.9804 -0.2765 4.1372 -111.6944 -112.1272 -122.9695 -5.1776 5.1676 -2.9542 3.9026 3.4698 -7.3724 -5.1776 5.1676 -2.9542 -48.6543 0.6693 -15.3667 19.2608 11.1645 -30.7034 26.3671 7.4673 8.3908 -15.1424 -6419.0686 -2398.1463 -542.9818 32.9816 -28.4393 105.9536 29.1524 -85.4387 70.6205 -1412.5932 -1303.8137 -523.3869 -7.5869 37.9041 81.1041 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:21,15,19,20,13,14,17,18,10,11,7,6,9,16,8,5,12,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:39O1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s4;s5;s8;s8;s1s9;s10;s11;s13s14;s12;s16;s16;s17;s18;s19s20;s4;s6;s6;s2;s7;s7;s3;s9;s10;s11;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.168095 0.000000 2.585868 2.758894 0.000000 4.397849 1.493440 2.501145 0.000000 2.869947 2.484540 1.361359 1.530196 0.000000 5.039837 1.478251 2.467474 2.490329 2.858680 0.000000 3.899680 2.428843 1.470606 2.976146 2.517176 1.535760 0.000000 5.161197 2.522026 3.523556 1.542670 2.555577 3.208739 3.992029 0.000000 2.397872 3.786670 2.406361 2.542436 1.408730 4.258414 3.793952 3.190437 0.000000 6.434635 3.317000 4.860680 2.547990 3.800678 4.255096 5.238390 1.419250 4.260512 0.000000 5.067762 3.405070 3.667442 2.597343 3.005996 3.512420 4.158383 1.419013 3.524945 2.442333 0.000000 1.311658 4.964068 2.867560 3.884453 2.492113 5.166801 4.330963 4.516669 1.438709 5.644705 4.570579 0.000000 7.424195 4.551731 5.977248 3.858547 4.977281 5.271696 6.332224 2.463003 5.322559 1.412432 2.826649 6.615806 0.000000 6.275603 4.612447 5.051748 3.888534 4.398275 4.687485 5.468296 2.458385 4.753712 2.818442 1.412851 5.726602 2.444891 0.000000 7.360250 5.087674 6.059352 4.386683 5.222235 5.453279 6.430791 2.847094 5.533149 2.447766 2.452602 6.656258 1.414583 1.414330 0.000000 2.414728 6.316620 4.372303 5.100672 3.865402 6.629806 5.836190 5.548594 2.561259 6.497603 5.573032 1.505462 7.343678 6.540827 7.368740 0.000000 3.730318 6.737193 5.266686 5.361767 4.439246 7.275965 6.724761 5.583726 3.030972 6.264717 5.714275 2.578669 6.990030 6.503226 7.104687 1.421448 0.000000 2.784572 7.460307 5.216387 6.355371 4.997506 7.614351 6.621426 6.861617 3.827409 7.877260 6.770403 2.506583 8.704630 7.718351 8.638689 1.420863 2.444674 0.000000 4.873547 8.135193 6.641502 6.746375 5.849789 8.686083 8.106106 6.895698 4.441278 7.469675 6.980670 3.863536 8.083232 7.636205 8.167287 2.460423 1.411462 2.820907 0.000000 4.193448 8.742611 6.600809 7.559702 6.283449 8.970546 8.019457 7.965938 5.018609 8.865951 7.869032 3.815771 9.605231 8.695193 9.532647 2.461275 2.824977 1.409498 2.445952 0.000000 5.064519 9.044583 7.219050 7.732947 6.647201 9.451338 8.681031 7.985976 5.271172 8.692451 7.965874 4.351513 9.334050 8.663854 9.327002 2.847312 2.450701 2.447659 1.414695 1.415454 0.000000 4.813238 2.097580 3.249802 1.106683 2.132597 3.390672 3.801305 2.153868 2.729007 2.637675 3.429901 4.115335 4.037326 4.592975 4.839858 5.148458 5.218706 6.455331 6.543355 7.566014 7.608897 0.000000 5.220025 2.177937 2.835253 2.775608 3.135770 1.115491 2.182386 2.945941 4.423585 4.034262 2.837761 5.313319 4.811800 3.857241 4.738731 6.727136 7.326543 7.721405 8.716838 9.050677 9.498358 3.819888 0.000000 5.978010 2.111995 3.409158 3.428110 3.906037 1.103649 2.168558 4.116699 5.314128 4.979076 4.448978 6.194016 5.938112 5.495809 6.162296 7.671425 8.342104 8.615341 9.752841 9.986477 10.503044 4.195300 1.793618 0.000000 6.154582 1.028189 3.771602 2.092478 3.385454 2.103273 3.346980 2.675094 4.595177 3.046968 3.670447 5.862541 4.192416 4.661214 4.880716 7.152655 7.438583 8.356870 8.814133 9.601001 9.809114 2.453563 2.597016 2.378933 0.000000 4.280021 2.748064 2.117819 3.490343 3.085031 2.169276 1.108231 4.740115 4.289631 5.874552 5.120973 4.764876 7.072762 6.456940 7.324792 6.236294 7.155684 6.953349 8.513778 8.342967 9.043883 4.075533 3.085471 2.421492 3.614392 0.000000 4.107665 3.399656 2.104484 3.918773 3.327280 2.188280 1.105915 4.709730 4.475638 6.010284 4.571649 4.775198 6.970306 5.771151 6.869675 6.255737 7.259915 6.882542 8.604358 8.287322 9.062913 4.827096 2.453027 2.591561 4.234917 1.793286 0.000000 1.675577 3.806169 1.058164 3.411461 2.007445 3.458142 2.228594 4.348070 2.477513 5.702058 4.331858 2.354002 6.770262 5.662148 6.757072 3.812598 4.916949 4.434086 6.216623 5.841261 6.610652 4.049003 3.742257 4.338342 4.822665 2.697664 2.499353 0.000000 3.376603 4.117984 3.369153 2.690559 2.140169 4.853378 4.653908 3.051877 1.090896 3.815069 3.572072 2.204532 4.820963 4.631473 5.172802 2.790076 2.707438 4.193570 4.067089 5.176895 5.131142 2.563213 4.973293 5.898425 4.749347 5.134157 5.410742 3.559721 0.000000 6.817313 3.369920 5.217342 2.729425 4.104228 4.580039 5.554340 2.180275 4.549046 1.098402 3.438145 5.980158 2.176643 3.916792 3.441193 6.798871 6.500757 8.199553 7.679928 9.162698 8.939142 2.398907 4.603614 5.204467 2.966451 6.007563 6.449992 6.083713 4.015488 0.000000 4.293920 3.540316 3.027841 2.817967 2.688375 3.297118 3.595735 2.182058 3.230137 3.438064 1.096003 4.016828 3.922063 2.175024 3.442074 5.116666 5.503543 6.178182 6.789128 7.346962 7.617691 3.785243 2.589126 4.291251 4.049440 4.638266 3.829819 3.545811 3.581252 4.347046 0.000000 8.410595 5.344943 6.974088 4.724440 5.926862 6.174323 7.297504 3.453047 6.221555 2.177604 3.922443 7.538483 1.095875 3.439711 2.180778 8.181842 7.698639 9.565560 8.709855 10.397419 10.018178 4.723524 5.775692 6.754723 4.847329 7.972600 7.978123 7.783727 5.612747 2.503597 5.017686 0.000000 6.541253 5.437757 5.523454 4.769303 5.049137 5.271386 5.928227 3.448111 5.342065 3.914264 2.175348 6.110749 3.438821 1.095872 2.179061 6.866737 6.900558 7.920533 7.962313 8.861883 8.885570 5.554563 4.318729 6.053368 5.557349 6.983459 6.041537 6.009549 5.323355 5.012579 2.498902 4.346867 0.000000 8.310549 6.142340 7.097974 5.482102 6.290140 6.446016 7.447187 3.942767 6.540905 3.441814 3.445459 7.602630 2.181851 2.181807 1.095677 8.223801 7.885800 9.460659 8.851475 10.280512 10.009645 5.913893 5.664492 7.099575 5.879711 8.365376 7.819209 7.762770 6.145977 4.347017 4.345986 2.514818 2.512554 0.000000 4.116389 6.156442 5.110836 4.713402 4.063581 6.844202 6.511933 4.805480 2.720257 5.328411 5.071022 2.826665 6.033000 5.808971 6.257807 2.191333 1.094755 3.444836 2.163810 3.919534 3.433985 4.479676 6.875973 7.907730 6.752652 6.977954 7.149256 4.983139 2.039683 5.523835 5.052826 6.684224 6.323415 7.044981 0.000000 2.381465 7.440673 4.960407 6.501062 5.033749 7.415096 6.263649 7.122158 4.087861 8.261542 6.967978 2.654480 9.140757 7.991166 9.024771 2.157616 3.424095 1.094730 3.915253 2.191846 3.450573 6.715811 7.552529 8.357296 8.397631 6.547029 6.395301 4.038937 4.692232 8.614014 6.242892 10.063035 8.141437 9.876621 4.335103 0.000000 5.851835 8.632747 7.412014 7.194515 6.486590 9.299536 8.857809 7.209480 5.095890 7.589902 7.354387 4.750032 8.094058 7.876723 8.236798 3.450564 2.174785 3.916806 1.095909 3.440157 2.179688 6.893880 9.304647 10.367194 9.218891 9.280459 9.415202 7.091591 4.517387 7.747515 7.307974 8.603012 8.238318 8.844373 2.484062 5.011094 0.000000 4.825227 9.630160 7.346976 8.511110 7.171167 9.767700 8.716308 8.958424 5.972732 9.907220 8.806237 4.680786 10.647939 9.633603 10.527203 3.451565 3.920878 2.174455 3.440232 1.095904 2.180679 8.553537 9.855269 10.755129 10.523161 8.999912 8.895444 6.499564 6.216044 10.218164 8.212094 11.460235 9.736578 11.262647 5.015432 2.530403 4.347562 0.000000 6.132230 10.111820 8.314961 8.781539 7.730467 10.540958 9.776512 8.988093 6.346128 9.628024 8.957689 5.447405 10.208182 9.581270 10.192449 3.943314 3.443505 3.441814 2.181564 2.183793 1.096003 8.619074 10.575715 11.594917 10.856980 10.130556 10.149640 7.697538 6.146646 9.857905 8.637553 10.841112 9.772916 10.818208 4.335599 4.361979 2.512214 2.515832 0.000000 0.4758778 0.1735757 0.1394788 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= 244 244 244 244 244 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 67656 LenC2= 11464 LenP2D= 36538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 9.40D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 242 242 242 242 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -879.926689916483 -879.948714659132 -0.022024742649 -880.102728656685 -0.154013997553 -879.692557300905 0.410171355780 -880.223122281398 -0.530564980492 -880.249791960173 -0.026669678775 -880.252569204503 -0.002777244330 -880.252712791197 -0.000143586694 -880.252744226274 -0.000031435076 -880.252749575740 -0.000005349467 -880.252762187552 -0.000012611811 -880.252768644576 -0.000006457024 -880.252767155922 0.000001488654 -880.252768850545 -0.000001694623 -880.252768909036 -0.000000058491 -880.252768910172 -0.000000001136 -880.252768910304 -0.000000000132 -880.252768910331 -0.000000000027 -880.252768910 18 8.764938320895e+02 -5.151828524639e+03 1.843330414861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.57760324e+00 3.85722923e-01 -1.08772410e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010875066 -0.067924096 0.044579653 0.000170367 -0.005826115 0.011380259 0.009606656 -0.013618197 0.004435650 -0.005012880 -0.004939965 -0.018560163 0.004276715 -0.008260560 0.001033656 0.002020696 -0.005677497 -0.005275024 0.000328233 -0.004823675 0.001042480 -0.005309629 -0.007651201 -0.007242724 -0.008385879 0.012432446 -0.003728572 0.001397422 0.000429002 -0.004688299 -0.001752309 -0.002870229 0.008158847 0.007423634 0.052978182 -0.033934915 0.005374118 0.007079834 -0.006946516 -0.000458205 -0.000040862 0.010387745 0.004097784 0.009780201 0.003298982 0.009313787 -0.006324382 -0.000510841 0.006159572 0.005836720 -0.001703370 -0.003808868 -0.008910160 0.001705456 0.001611440 0.009471257 0.000196032 -0.007173713 -0.005732763 -0.000508110 -0.008767298 0.006961819 -0.001961779 0.002290443 0.001977258 0.014991019 -0.001511316 0.001111249 0.001606200 -0.004777854 0.001822306 0.000294749 0.001328931 0.000631500 -0.003903149 0.002582617 0.004153513 0.002778510 -0.000074485 0.002578890 -0.003324251 0.001470351 0.011940263 -0.008037276 0.002725726 0.002524247 -0.004403853 -0.000765459 -0.001835414 -0.005421382 -0.002494247 -0.001898942 0.001583669 0.001733808 0.003356070 -0.002854316 -0.000193927 0.001020966 0.004347307 0.001481963 0.004385900 0.001617833 0.003442532 0.001595914 0.000801997 0.001132936 -0.002119684 0.000404033 0.000259407 0.005487561 0.000163112 -0.004765325 -0.002121692 -0.000974178 -0.004102677 0.003020336 -0.000828472 0.067924096 0.010939186 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -880.267300928067 -880.267316360111 -0.000015432045 -880.267313774560 0.000002585552 -880.267316555067 -0.000002780507 -880.267316645892 -0.000000090825 -880.267316650416 -0.000000004525 -880.267316650572 -0.000000000156 -880.267316650574 -0.000000000002 -880.267316651 8 8.757382883598e+02 -5.116770761457e+03 1.826269329873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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 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 -18.721934 -14.020527 -13.998657 -9.961752 -9.959924 -9.953129 -9.941343 -9.935899 -9.922926 -9.914460 -9.913928 -9.913020 -9.912684 -9.910840 -9.906311 -9.903516 -9.903162 -9.902202 -9.899990 -9.893908 -9.882263 -0.911428 -0.879341 -0.826962 -0.782518 -0.769356 -0.734577 -0.689726 -0.681762 -0.680988 -0.668048 -0.652340 -0.625593 -0.591600 -0.556844 -0.550669 -0.545972 -0.535874 -0.503477 -0.495585 -0.465233 -0.463005 -0.460157 -0.438402 -0.433622 -0.423649 -0.415687 -0.404108 -0.393986 -0.389675 -0.384599 -0.380035 -0.377610 -0.368530 -0.365759 -0.358154 -0.344268 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0.596948 0.613170 0.616236 0.624247 0.632327 0.641690 0.654176 0.659885 0.674193 0.683192 0.694226 0.711622 0.739497 0.744496 0.757881 0.781722 0.792546 0.808987 0.847481 0.874771 0.891580 0.897748 0.908230 0.923855 0.927427 0.943941 0.949397 0.962227 0.965193 0.978271 0.983912 1.005950 1.026095 1.030218 1.042910 1.055984 1.060364 1.069822 1.093017 1.099637 1.112180 1.132372 1.149040 1.151927 1.184412 1.185238 1.229424 1.231993 1.251591 1.300667 1.307209 1.333796 1.343726 1.435047 1.453650 1.479743 1.522427 1.542287 1.561979 1.717080 22.283237 22.369325 22.477312 22.522197 22.539959 22.544147 22.550546 22.562530 22.613008 22.623927 22.639758 22.673804 22.682974 22.692647 22.713910 22.767882 22.772579 22.791012 31.505693 31.537638 41.582468 29.118040 22.044534 22.048533 15.955411 15.956158 15.957086 15.958207 15.958127 15.955207 15.955630 15.954947 15.955890 15.956008 15.954507 15.953707 15.955998 15.954460 15.955721 15.955736 15.954354 15.952469 2.398051 1.859712 1.901937 1.515198 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1.497468 2.183804 1.716620 1.660144 1.712771 2.103630 1.980794 1.825794 1.956348 1.785248 1.865034 2.093939 2.212996 2.162378 2.273846 2.130611 2.173479 2.077090 1.739928 1.998840 1.790657 1.940334 2.375663 2.163455 2.075127 2.271646 2.439425 1.982182 2.233686 2.276838 2.306275 3.005400 2.215304 3.102978 2.156870 2.119414 2.439163 2.023119 2.093216 2.167520 2.607069 2.854432 2.399083 2.360266 2.439493 2.623523 2.386935 2.330536 2.601384 2.936184 2.892127 2.872212 2.976087 2.865985 2.832664 2.742144 2.881269 2.836910 2.961333 2.765208 2.914686 2.922886 3.003725 2.955998 3.036994 3.019389 2.910031 2.744503 2.798086 2.617548 2.587028 2.696472 2.623501 2.644873 2.775668 2.818273 2.762660 2.727228 2.844148 2.957397 2.851267 2.938584 3.010863 2.894926 3.113989 2.921294 3.558797 3.741884 5.201602 57.411088 57.407940 57.408547 57.411405 57.412322 57.407630 57.407490 57.405954 57.395402 57.388994 57.397193 57.396529 57.395877 57.392874 57.391375 57.390951 57.385632 57.381191 80.072929 80.070892 105.843601 8.757382883598D+02 PT5289.900S 2018-04-22T04:10:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.293741 -0.288643 -0.393032 -0.424231 0.396731 -0.429248 -0.369179 0.485052 -0.485672 -0.433351 -0.370463 0.079565 -0.234177 -0.254575 -0.245962 0.322021 -0.390667 -0.395930 -0.249272 -0.233044 -0.238445 0.255937 0.218976 0.222879 0.274342 0.233736 0.210354 0.367156 0.247586 0.244095 0.264637 0.231872 0.232918 0.235064 0.252324 0.264232 0.229296 0.230460 0.230399 0.00000 -9.95313 -9.94134 -9.93590 -9.92293 -9.91446 -9.91393 -9.91302 -9.91268 -9.91084 -9.90631 -9.90352 -9.90316 -9.90220 -9.89999 -9.89391 -9.88226 -0.91143 -0.87934 -0.82696 -0.78252 -0.76936 -0.73458 -0.68973 -0.68176 -0.68099 -0.66805 -0.65234 -0.62559 -0.59160 -0.55684 -0.55067 -0.54597 -0.53587 -0.50348 -0.49559 -0.46523 -0.46301 -0.46016 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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 -18.72193 -14.02053 -13.99866 -9.96175 -9.95992 -9.95313 -9.94134 -9.93590 -9.92293 -9.91446 -9.91393 -9.91302 -9.91268 -9.91084 -9.90631 -9.90352 -9.90316 -9.90220 -9.89999 -9.89391 -9.88226 -0.91143 -0.87934 -0.82696 -0.78252 -0.76936 -0.73458 -0.68973 -0.68176 -0.68099 -0.66805 -0.65234 -0.62559 -0.59160 -0.55684 -0.55067 -0.54597 -0.53587 -0.50348 -0.49559 -0.46523 -0.46301 -0.46016 -0.43840 -0.43362 -0.42365 -0.41569 -0.40411 -0.39399 -0.38968 -0.38460 -0.38004 -0.37761 -0.36853 -0.36576 -0.35815 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0.25235 0.51322 0.27222 0.44848 0.17802 0.51593 0.26626 0.51625 0.25073 0.51534 0.22628 0.51608 0.25599 0.51577 0.25541 0.51567 0.25327 0.51889 0.25897 0.50968 0.20927 0.51640 0.25954 0.51620 0.25772 0.51607 0.25696 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 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.370576 -0.311303 -0.393607 -0.404663 0.395009 -0.430111 -0.360165 0.463883 -0.475821 -0.415398 -0.361446 0.135789 -0.233762 -0.244948 -0.241285 0.295925 -0.346541 -0.362771 -0.254551 -0.235438 -0.235875 0.259270 0.222311 0.225008 0.279272 0.236425 0.214561 0.373499 0.217805 0.233015 0.258380 0.227926 0.228827 0.231061 0.222140 0.281050 0.224059 0.226077 0.226969 0.00000 1.64055566e+00 4.52096887e-01 -1.46781376e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1699 1.1491 -0.3731 4.3414 -109.2562 -114.9295 -121.0783 -6.7452 0.9372 -5.2680 5.8318 0.1585 -5.9903 -6.7452 0.9372 -5.2680 -50.0613 -7.1242 -10.8162 29.5964 21.8478 -10.7573 21.3092 11.2799 2.3301 2.1268 -6850.2606 -2326.3872 -606.2014 -55.4622 -251.0749 35.6960 4.4593 -110.9048 52.3345 -1463.8407 -1368.9161 -500.4448 -50.1530 42.9244 55.2558 0 -880.2673167 8.546E-9 2.111E-5 4.3357856,0.1178405,-4.4536261,-5.0149277,0.6968207,-3.9166091 C01 [X(C18H18N2O1)] 1.6405557 0.4520969 -0.1467814 @ 0.000037119 -0.000054793 0.000027395 0.000057640 -0.000035287 0.000001191 -0.000061930 0.000011161 0.000024993 -0.000043139 0.000083444 0.000025661 -0.000022087 0.000034379 -0.000033681 0.000004908 0.000000556 -0.000010571 -0.000010275 -0.000034135 0.000027942 0.000007249 -0.000026564 -0.000055631 0.000010803 -0.000057097 0.000026067 -0.000019238 0.000000273 -0.000020321 -0.000015709 0.000000927 0.000022181 0.000000429 0.000073670 -0.000035918 0.000014878 -0.000000717 0.000012075 -0.000007876 -0.000025867 -0.000001390 0.000010047 0.000007424 -0.000012137 0.000014740 -0.000017367 -0.000009185 0.000008070 -0.000005963 -0.000001211 -0.000026368 0.000011624 0.000006162 0.000013236 0.000003416 -0.000008622 0.000000458 0.000000840 -0.000006887 -0.000007457 -0.000005880 0.000005442 -0.000001016 -0.000006880 0.000022427 0.000007012 -0.000003739 -0.000006301 -0.000004317 -0.000003162 0.000006405 0.000005846 0.000005525 0.000000251 0.000007982 0.000005990 -0.000004664 -0.000020627 -0.000001636 -0.000001708 0.000019870 0.000009046 0.000009037 0.000000396 0.000033646 -0.000014445 0.000004598 -0.000001090 0.000005268 -0.000001468 -0.000004288 0.000000510 -0.000000535 -0.000001262 -0.000004541 -0.000001089 0.000004658 0.000001165 -0.000003271 -0.000001169 0.000002416 0.000018951 0.000000494 -0.000000129 -0.000001045 -0.000006643 0.000002328 0.000001917 0.000002032 -0.000001937 0.000001084 0.000003080 0.000002691 0.000000213 0.000001355 -0.000002328 260.2053999999998 AuxInfo=1/0/N:21,15,19,20,13,14,17,18,10,11,7,6,9,16,8,5,12,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:39O1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s4;s5;s8;s8;s1s9;s10;s11;s13s14;s12;s16;s16;s17;s18;s19s20;s4;s6;s6;s2;s7;s7;s3;s9;s10;s11;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000296830 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:21,15,19,20,13,14,17,18,10,11,7,6,9,16,8,5,12,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:39O1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s4;s5;s8;s8;s1s9;s10;s11;s13s14;s12;s16;s16;s17;s18;s19s20;s4;s6;s6;s2;s7;s7;s3;s9;s10;s11;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9427.inp" -scrdir="/scratch/" chk=000296830-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 000296830 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000300 0.000056 0.113211 0.027070 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.625367e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1534.4958552810 246 576 246 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 39 39 39 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 0 260.2053999999998 AuxInfo=1/0/N:21,15,19,20,13,14,17,18,10,11,7,6,9,16,8,5,12,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:39O1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s4;s5;s8;s8;s1s9;s10;s11;s13s14;s12;s16;s16;s17;s18;s19s20;s4;s6;s6;s2;s7;s7;s3;s9;s10;s11;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.168095 0.000000 2.585868 2.758893 0.000000 4.397849 1.493440 2.501145 0.000000 2.869946 2.484540 1.361358 1.530197 0.000000 5.039837 1.478251 2.467474 2.490329 2.858680 0.000000 3.899680 2.428843 1.470606 2.976147 2.517175 1.535759 0.000000 5.161197 2.522026 3.523555 1.542670 2.555578 3.208739 3.992029 0.000000 2.397872 3.786670 2.406361 2.542436 1.408730 4.258414 3.793951 3.190437 0.000000 6.434634 3.317001 4.860680 2.547990 3.800679 4.255096 5.238390 1.419250 4.260512 0.000000 5.067762 3.405070 3.667441 2.597343 3.005996 3.512420 4.158382 1.419012 3.524945 2.442333 0.000000 1.311658 4.964068 2.867560 3.884453 2.492113 5.166801 4.330963 4.516668 1.438709 5.644705 4.570578 0.000000 7.424195 4.551731 5.977248 3.858547 4.977282 5.271697 6.332224 2.463003 5.322559 1.412433 2.826650 6.615806 0.000000 6.275602 4.612446 5.051747 3.888534 4.398275 4.687484 5.468295 2.458384 4.753712 2.818442 1.412851 5.726601 2.444891 0.000000 7.360250 5.087674 6.059351 4.386682 5.222236 5.453279 6.430791 2.847094 5.533149 2.447766 2.452602 6.656258 1.414583 1.414330 0.000000 2.414728 6.316620 4.372304 5.100673 3.865402 6.629807 5.836190 5.548594 2.561259 6.497603 5.573032 1.505462 7.343679 6.540827 7.368740 0.000000 3.730317 6.737193 5.266686 5.361767 4.439246 7.275965 6.724761 5.583726 3.030972 6.264717 5.714274 2.578668 6.990031 6.503226 7.104688 1.421448 0.000000 2.784573 7.460307 5.216387 6.355371 4.997505 7.614351 6.621427 6.861617 3.827409 7.877260 6.770402 2.506583 8.704630 7.718350 8.638689 1.420863 2.444673 0.000000 4.873547 8.135193 6.641502 6.746375 5.849788 8.686082 8.106105 6.895697 4.441278 7.469675 6.980669 3.863535 8.083232 7.636204 8.167287 2.460423 1.411461 2.820906 0.000000 4.193448 8.742611 6.600809 7.559702 6.283448 8.970546 8.019457 7.965938 5.018608 8.865950 7.869032 3.815770 9.605232 8.695193 9.532647 2.461274 2.824977 1.409497 2.445952 0.000000 5.064519 9.044584 7.219050 7.732948 6.647201 9.451338 8.681032 7.985977 5.271172 8.692451 7.965874 4.351513 9.334050 8.663854 9.327003 2.847312 2.450702 2.447658 1.414695 1.415454 0.000000 4.813237 2.097580 3.249802 1.106682 2.132597 3.390671 3.801305 2.153868 2.729007 2.637675 3.429900 4.115335 4.037326 4.592974 4.839858 5.148459 5.218706 6.455331 6.543355 7.566014 7.608897 0.000000 5.220025 2.177937 2.835253 2.775609 3.135770 1.115491 2.182386 2.945941 4.423585 4.034262 2.837761 5.313320 4.811800 3.857240 4.738731 6.727137 7.326543 7.721406 8.716838 9.050677 9.498358 3.819888 0.000000 5.978010 2.111995 3.409158 3.428110 3.906037 1.103649 2.168558 4.116699 5.314128 4.979077 4.448979 6.194016 5.938112 5.495809 6.162296 7.671426 8.342104 8.615341 9.752841 9.986477 10.503045 4.195301 1.793618 0.000000 6.154581 1.028189 3.771601 2.092478 3.385454 2.103272 3.346979 2.675095 4.595177 3.046969 3.670446 5.862540 4.192416 4.661213 4.880717 7.152655 7.438583 8.356870 8.814133 9.601000 9.809114 2.453563 2.597015 2.378933 0.000000 4.280021 2.748064 2.117820 3.490344 3.085031 2.169276 1.108232 4.740116 4.289632 5.874553 5.120973 4.764877 7.072762 6.456940 7.324792 6.236295 7.155684 6.953350 8.513778 8.342967 9.043883 4.075533 3.085472 2.421492 3.614391 0.000000 4.107665 3.399656 2.104485 3.918773 3.327280 2.188280 1.105915 4.709730 4.475638 6.010284 4.571649 4.775198 6.970306 5.771150 6.869675 6.255737 7.259915 6.882543 8.604358 8.287322 9.062913 4.827096 2.453027 2.591560 4.234916 1.793286 0.000000 1.675577 3.806169 1.058164 3.411461 2.007444 3.458141 2.228594 4.348069 2.477513 5.702058 4.331857 2.354003 6.770262 5.662147 6.757072 3.812598 4.916949 4.434086 6.216622 5.841261 6.610653 4.049003 3.742256 4.338341 4.822665 2.697664 2.499353 0.000000 3.376603 4.117985 3.369153 2.690560 2.140169 4.853378 4.653908 3.051878 1.090896 3.815069 3.572072 2.204532 4.820964 4.631474 5.172803 2.790076 2.707438 4.193570 4.067089 5.176895 5.131142 2.563213 4.973294 5.898425 4.749347 5.134158 5.410743 3.559721 0.000000 6.817313 3.369920 5.217341 2.729424 4.104228 4.580038 5.554339 2.180276 4.549046 1.098402 3.438145 5.980158 2.176644 3.916792 3.441194 6.798871 6.500757 8.199553 7.679928 9.162698 8.939143 2.398906 4.603614 5.204468 2.966451 6.007563 6.449992 6.083713 4.015489 0.000000 4.293920 3.540316 3.027840 2.817966 2.688374 3.297117 3.595734 2.182058 3.230136 3.438064 1.096003 4.016827 3.922064 2.175024 3.442074 5.116666 5.503543 6.178182 6.789128 7.346962 7.617691 3.785243 2.589125 4.291251 4.049440 4.638266 3.829818 3.545810 3.581252 4.347046 0.000000 8.410594 5.344942 6.974087 4.724439 5.926862 6.174322 7.297503 3.453046 6.221555 2.177604 3.922443 7.538483 1.095874 3.439711 2.180778 8.181842 7.698639 9.565560 8.709854 10.397419 10.018178 4.723523 5.775691 6.754723 4.847329 7.972600 7.978122 7.783727 5.612747 2.503597 5.017686 0.000000 6.541253 5.437757 5.523455 4.769304 5.049138 5.271387 5.928227 3.448112 5.342066 3.914264 2.175349 6.110749 3.438822 1.095873 2.179061 6.866737 6.900559 7.920533 7.962313 8.861883 8.885570 5.554563 4.318729 6.053369 5.557349 6.983460 6.041538 6.009549 5.323356 5.012580 2.498903 4.346867 0.000000 8.310549 6.142340 7.097973 5.482102 6.290140 6.446016 7.447186 3.942767 6.540905 3.441815 3.445460 7.602629 2.181851 2.181808 1.095677 8.223801 7.885800 9.460658 8.851474 10.280512 10.009645 5.913893 5.664492 7.099576 5.879712 8.365377 7.819209 7.762769 6.145977 4.347018 4.345986 2.514818 2.512553 0.000000 4.116388 6.156442 5.110835 4.713402 4.063580 6.844202 6.511933 4.805480 2.720257 5.328411 5.071021 2.826664 6.033000 5.808971 6.257807 2.191333 1.094755 3.444836 2.163810 3.919534 3.433985 4.479675 6.875973 7.907730 6.752652 6.977954 7.149256 4.983138 2.039682 5.523835 5.052825 6.684224 6.323415 7.044981 0.000000 2.381464 7.440672 4.960407 6.501062 5.033748 7.415096 6.263649 7.122158 4.087860 8.261542 6.967977 2.654480 9.140758 7.991166 9.024771 2.157616 3.424094 1.094730 3.915252 2.191846 3.450573 6.715811 7.552529 8.357296 8.397630 6.547029 6.395301 4.038937 4.692232 8.614013 6.242891 10.063035 8.141437 9.876621 4.335102 0.000000 5.851836 8.632748 7.412014 7.194515 6.486591 9.299536 8.857810 7.209480 5.095890 7.589901 7.354387 4.750032 8.094059 7.876723 8.236798 3.450565 2.174786 3.916805 1.095909 3.440157 2.179688 6.893880 9.304647 10.367194 9.218892 9.280460 9.415202 7.091592 4.517387 7.747515 7.307974 8.603012 8.238318 8.844373 2.484063 5.011094 0.000000 4.825228 9.630160 7.346976 8.511110 7.171167 9.767701 8.716309 8.958424 5.972732 9.907220 8.806237 4.680786 10.647940 9.633603 10.527204 3.451565 3.920878 2.174456 3.440231 1.095904 2.180679 8.553537 9.855270 10.755130 10.523161 8.999913 8.895445 6.499565 6.216044 10.218164 8.212094 11.460235 9.736578 11.262647 5.015431 2.530404 4.347562 0.000000 6.132231 10.111821 8.314961 8.781539 7.730467 10.540958 9.776512 8.988093 6.346128 9.628023 8.957688 5.447404 10.208182 9.581269 10.192449 3.943314 3.443504 3.441814 2.181565 2.183794 1.096003 8.619074 10.575715 11.594917 10.856980 10.130556 10.149640 7.697539 6.146646 9.857905 8.637553 10.841112 9.772916 10.818207 4.335599 4.361979 2.512214 2.515832 0.000000 C18H18N2O 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 0 260.2053999999998 AuxInfo=1/0/N:21,15,19,20,13,14,17,18,10,11,7,6,9,16,8,5,12,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:39O1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s4;s5;s8;s8;s1s9;s10;s11;s13s14;s12;s16;s16;s17;s18;s19s20;s4;s6;s6;s2;s7;s7;s3;s9;s10;s11;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4758779 0.1735757 0.1394788 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= 67656 LenC2= 11464 LenP2D= 36538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 9.40D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 242 242 242 242 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -879.960558173177 -880.054956171378 -0.094397998201 -880.058610166707 -0.003653995329 -879.700725257792 0.357884908915 -880.238863724356 -0.538138466564 -880.263073304668 -0.024209580312 -880.267031210826 -0.003957906158 -880.267220457611 -0.000189246785 -880.267265394320 -0.000044936709 -880.267270141322 -0.000004747002 -880.267258317389 0.000011823933 -880.267262652208 -0.000004334819 -880.267259651585 0.000003000623 -880.267262993236 -0.000003341651 -880.267263132372 -0.000000139136 -880.267263135370 -0.000000002998 -880.267263135490 -0.000000000120 -880.267263135506 -0.000000000016 -880.267263135555 -0.000000000049 -880.267263136 19 8.757385965727e+02 -5.116771277467e+03 1.826269562477e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203536 IEndB= 203536 NGot= 402653184 MDV= 402527051 LenX= 402527051 LenY= 402466094 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652544 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= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 7.02D+02 1.91D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.10D+02 1.89D+00. 117 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 3.84D-01 7.85D-02. 117 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 9.37D-05 9.02D-04. 82 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 3.32D-08 1.47D-05. 5 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 3.27D-12 1.18D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 2.43D-15 4.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 558 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.357 -12.597 226.065 -12.126 -16.360 150.380 490.700 -19.007 442.176 -45.276 -59.087 309.727 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4585.200S 2018-04-22T04:30:15.000+02:00 -18.72194 -14.02054 -13.99865 -9.96175 -9.95992 -9.95312 -9.94135 -9.93590 -9.92293 -9.91446 -9.91393 -9.91302 -9.91268 -9.91084 -9.90630 -9.90351 -9.90315 -9.90219 -9.89998 -9.89390 -9.88226 -0.91143 -0.87934 -0.82696 -0.78251 -0.76934 -0.73458 -0.68973 -0.68176 -0.68099 -0.66805 -0.65234 -0.62559 -0.59160 -0.55684 -0.55067 -0.54597 -0.53587 -0.50347 -0.49558 -0.46523 -0.46300 -0.46015 -0.43840 -0.43362 -0.42365 -0.41569 -0.40411 -0.39398 -0.38967 -0.38460 -0.38004 -0.37761 -0.36853 -0.36576 -0.35815 -0.34427 -0.33666 -0.33211 -0.32549 -0.31995 -0.31655 -0.30651 -0.30349 -0.30087 -0.28873 -0.27294 -0.23449 -0.23352 -0.22161 -0.21590 -0.19032 -0.18578 -0.17490 -0.07823 -0.04696 -0.04589 -0.03203 -0.01924 0.04771 0.05569 0.07760 0.08219 0.09169 0.09366 0.09787 0.11126 0.11417 0.12441 0.12698 0.13190 0.13584 0.13735 0.14028 0.14726 0.15007 0.15520 0.15781 0.16335 0.16777 0.17418 0.18467 0.18577 0.19556 0.20239 0.21051 0.21731 0.21874 0.23029 0.23965 0.24149 0.24674 0.24808 0.25726 0.26662 0.27592 0.27867 0.28801 0.28915 0.29435 0.29724 0.30559 0.31056 0.31851 0.32478 0.32782 0.33281 0.33815 0.34194 0.34993 0.35323 0.36134 0.36241 0.36442 0.36820 0.37518 0.37910 0.38257 0.38641 0.38993 0.39774 0.40818 0.41274 0.41483 0.41604 0.41943 0.42628 0.42743 0.43687 0.44856 0.45196 0.45998 0.47802 0.48118 0.49022 0.50145 0.50286 0.50984 0.53287 0.53637 0.54753 0.55277 0.56102 0.57326 0.58412 0.59694 0.61318 0.61623 0.62424 0.63232 0.64168 0.65416 0.65990 0.67420 0.68320 0.69424 0.71163 0.73950 0.74450 0.75790 0.78171 0.79255 0.80899 0.84747 0.87477 0.89158 0.89775 0.90823 0.92386 0.92743 0.94394 0.94939 0.96223 0.96521 0.97829 0.98392 1.00595 1.02610 1.03021 1.04293 1.05600 1.06038 1.06983 1.09302 1.09965 1.11216 1.13238 1.14904 1.15193 1.18441 1.18524 1.22941 1.23200 1.25160 1.30069 1.30720 1.33380 1.34372 1.43505 1.45367 1.47975 1.52244 1.54230 1.56193 1.71708 22.28324 22.36933 22.47732 22.52220 22.53996 22.54415 22.55055 22.56254 22.61301 22.62393 22.63976 22.67381 22.68298 22.69266 22.71392 22.76789 22.77258 22.79102 31.50570 31.53763 41.58246 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 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.370557 -0.311262 -0.393582 -0.404578 0.394987 -0.430103 -0.360272 0.463902 -0.475870 -0.415405 -0.361546 0.135855 -0.233789 -0.244907 -0.241285 0.295939 -0.346517 -0.362810 -0.254604 -0.235438 -0.235875 0.259270 0.222299 0.225004 0.279247 0.236450 0.214574 0.373521 0.217797 0.232993 0.258435 0.227938 0.228812 0.231063 0.222149 0.281070 0.224064 0.226069 0.226962 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 O N N C C C C C C C C C C C C C C C C C C -0.370557 -0.032015 -0.020062 -0.145308 0.394987 0.017200 0.090752 0.463902 -0.258073 -0.182412 -0.103111 0.135855 -0.005850 -0.016095 -0.010222 0.295939 -0.124368 -0.081740 -0.030539 -0.009369 -0.008913 0.00000 1.62443939e+00 5.00901255e-01 -1.67361858e-01 2.94356569e+02 -1.25971958e+01 2.26065484e+02 -1.21260292e+01 -1.63602645e+01 1.50379614e+02 -8.9884 0.0003 0.0004 0.0005 3.1014 6.5948 20.5490 26.4145 43.5825 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4507 26.3567 43.5808 62.2283 74.9091 98.4634 123.3256 159.0889 201.1158 206.1806 221.6780 229.8903 268.7527 306.9801 352.4996 400.8297 401.5807 404.7642 445.8079 451.5229 462.1213 499.5017 539.6856 581.1943 608.7627 615.0847 617.2401 655.1989 674.9348 686.9257 695.7276 707.7872 739.2431 757.6942 770.7363 804.5592 831.0635 837.7010 848.0150 855.1741 856.1739 910.1374 929.6224 938.1015 976.2303 978.5838 979.7209 984.6399 986.4538 989.8428 990.6274 997.8515 1007.3165 1023.2352 1026.8763 1062.8055 1082.1522 1082.9340 1088.1121 1126.6763 1140.8779 1169.7358 1173.5132 1184.2552 1186.7470 1191.1937 1208.6887 1224.0300 1231.3725 1251.7257 1276.2970 1307.6244 1315.5353 1328.0909 1335.4683 1367.6740 1377.2718 1383.4873 1388.2326 1434.0120 1438.9672 1449.2875 1463.8817 1476.2969 1478.1397 1479.4239 1497.9473 1535.3314 1589.8758 1590.6121 1607.3954 1609.0128 1624.1682 2901.6629 2950.5106 2978.0077 3003.5027 3041.6905 3059.1151 3106.3439 3122.6365 3124.5689 3133.3244 3135.5206 3146.4230 3147.2845 3157.7625 3163.5033 3167.2509 3183.8216 3456.7351 3.8804 5.1543 3.9373 5.1858 4.0808 4.8439 4.0835 4.1946 4.8572 5.0575 4.3942 4.1549 3.4343 3.8447 2.9145 4.2925 3.3066 2.8337 4.0215 3.0134 6.0671 4.0961 4.4802 3.7859 2.6960 6.1914 5.6379 5.2076 3.6875 1.8957 2.0607 1.7330 2.4200 1.5850 1.6665 2.7454 3.4525 3.7012 5.5042 1.2518 1.2500 1.8878 1.6699 1.4613 2.0916 1.5942 2.1947 1.3787 1.4704 5.7235 3.0668 1.3565 1.3393 2.4547 2.2485 2.2354 1.6895 1.6535 1.9926 1.8689 4.3420 1.0618 1.0636 2.6786 1.1701 1.1163 1.2417 1.5984 1.1795 1.7584 1.7676 1.3132 1.4365 1.7174 1.2576 1.5651 2.8739 5.4417 4.7341 2.1013 1.9852 1.5123 1.1998 1.1244 2.0359 2.1250 3.1214 3.6009 6.1300 5.9582 5.7989 5.8845 2.7568 1.0706 1.0856 1.0625 1.0843 1.1004 1.0913 1.0883 1.0846 1.0857 1.0884 1.0908 1.0957 1.0930 1.0958 1.1014 1.0996 1.0897 1.0752 0.0010 0.0021 0.0044 0.0118 0.0135 0.0277 0.0366 0.0625 0.1158 0.1267 0.1272 0.1294 0.1461 0.2135 0.2134 0.4063 0.3142 0.2735 0.4709 0.3620 0.7634 0.6021 0.7688 0.7535 0.5887 1.3801 1.2655 1.3171 0.9897 0.5270 0.5877 0.5115 0.7792 0.5361 0.5833 1.0470 1.4049 1.5303 2.3321 0.5394 0.5399 0.9213 0.8503 0.7577 1.1744 0.8995 1.2412 0.7875 0.8430 3.3040 1.7732 0.7958 0.8007 1.5142 1.3969 1.4877 1.1657 1.1425 1.3900 1.3978 3.3298 0.8560 0.8629 2.2133 0.9710 0.9332 1.0688 1.4110 1.0537 1.6232 1.6964 1.3230 1.4647 1.7848 1.3215 1.7249 3.2119 6.1367 5.3754 2.5459 2.4220 1.8715 1.5148 1.4439 2.6208 2.7403 4.1265 5.0011 9.1293 8.8816 8.8275 8.9759 4.2847 5.3109 5.5682 5.5518 5.7629 5.9981 6.0170 6.1871 6.2312 6.2452 6.2956 6.3187 6.3914 6.3790 6.4377 6.4940 6.4992 6.5084 7.5699 0.0907 0.5876 0.5001 1.3616 1.1698 1.1700 0.1169 2.6206 0.6592 2.3592 0.5951 3.4013 8.6411 1.0813 2.6641 6.9423 3.1849 0.3269 7.4747 41.7524 6.6110 6.5306 9.1583 37.9830 65.3713 2.1211 10.6043 5.9174 53.6489 2.0295 47.3176 51.8675 18.9989 92.2505 49.9479 1.9299 1.2185 8.2034 7.9238 0.0695 0.0544 0.0355 3.4188 3.1249 14.0017 7.0082 53.3023 5.9742 41.9538 0.6933 19.7586 0.0819 1.5954 18.7618 5.6015 7.6275 2.9371 18.8673 5.9368 5.2697 21.3105 3.4806 0.2951 7.4482 25.1377 1.2457 27.1752 15.3383 1.5820 22.2311 26.9969 94.9271 14.1080 167.7895 1.5479 7.8636 40.7692 4.4397 55.5092 22.6102 4.2379 34.9665 1.3745 8.9958 14.6240 17.5459 72.7285 138.1081 10.3335 2.4087 31.0433 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