Gaussian 09 GINC-KIMIK2034 CBGUSER 000200190 EM64L-G09RevD.01 5-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 244.1613999999999 0 1 AuxInfo=1/0/N:10,8,9,15,16,17,18,12,6,7,11,14,19,13,4,5,1,2,3/E:(2,3)(4,5)(6,7)(9,10)(18,19)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:37O1O1O1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s6;s7;s8s9;s4;s11;s1s12;s13;s14;s14;s15;s16;s5s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22904.inp" -scrdir="/scratch/" chk=000200190.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 000200190 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 16 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 (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 1 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 13 5 5 6 7 11 19 8 20 21 9 22 23 10 24 25 10 26 27 28 29 12 30 31 13 32 33 14 15 16 17 34 18 35 19 36 19 37 1.2082 1.2198 1.2197 1.5008 1.5012 1.4981 1.4834 1.5378 1.1116 1.1109 1.5378 1.1119 1.1112 1.5336 1.1049 1.1086 1.5335 1.1087 1.105 1.1057 1.1063 1.5393 1.1107 1.1142 1.5046 1.1095 1.1149 1.5115 1.4006 1.401 1.396 1.0914 1.3958 1.0925 1.4026 1.096 1.4026 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 2 2 3 4 4 4 8 8 20 4 4 4 9 9 22 6 6 6 10 10 24 7 7 7 10 10 26 8 8 8 9 9 28 4 4 4 12 12 30 11 11 11 13 13 32 1 1 12 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 5 5 17 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 11 11 3 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 12 14 14 15 16 16 17 34 34 18 35 35 19 36 36 19 37 37 17 18 18 111.0826 110.989 110.8208 124.9721 117.503 117.5247 109.8599 112.6464 107.8822 109.8267 109.4901 107.0422 109.7979 107.7747 112.6971 109.3894 109.8906 107.1944 111.0425 109.6866 109.3675 110.5644 109.5693 106.4993 111.1505 109.3156 109.6258 109.5874 110.5738 106.4697 109.8753 110.1791 110.2142 110.1691 110.2101 106.1342 107.9624 113.8617 110.1675 110.087 108.8473 105.8285 112.0188 110.6276 108.9293 110.4442 110.3736 104.1544 124.4087 120.9295 114.6575 120.2909 118.9609 120.743 119.8411 120.4684 119.6883 119.8962 120.0988 120.0005 119.0548 121.026 119.9192 118.9974 121.0393 119.9627 119.2554 119.2816 121.4628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 2 2 3 3 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 4 4 4 30 30 30 31 31 31 11 11 32 32 33 33 1 1 12 12 13 13 16 16 13 13 15 15 14 14 34 34 14 14 35 35 15 15 36 36 16 16 37 37 4 4 4 4 4 4 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 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 19 19 19 19 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 8 20 21 8 20 21 9 22 23 9 22 23 12 30 31 12 30 31 17 18 17 18 10 24 25 10 24 25 10 24 25 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 8 28 29 8 28 29 8 28 29 13 32 33 13 32 33 13 32 33 1 14 1 14 1 14 15 16 15 16 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 5 18 5 18 5 17 5 17 59.7872 -62.9952 179.0812 -176.4387 60.7789 -57.1447 -59.6841 -178.7576 63.1708 176.4459 57.3724 -60.6992 86.2567 -36.3041 -155.0023 -149.8198 87.6195 -31.0788 0.3116 -179.4945 -179.5441 0.6498 -57.451 -179.9556 63.5892 66.9805 -55.5242 -171.9793 -175.7557 61.7396 -54.7155 57.3428 -63.7551 179.8899 175.4196 54.3218 -62.0333 -67.154 171.7482 55.3931 55.1788 176.7438 -66.4602 177.1737 -61.2613 55.5347 -65.7426 55.8225 172.6185 -55.1756 -176.7467 66.4658 65.7625 -55.8085 -172.5961 -177.1734 61.2555 -55.532 167.1603 -69.1417 44.7694 -67.9949 55.7031 169.6142 47.581 171.279 -74.8099 -2.7146 176.5323 -126.5155 52.7314 118.8501 -61.9029 -118.0167 61.1589 62.7076 -118.1168 179.5781 0.1281 0.4173 -179.0327 -179.8757 -0.6533 -0.7039 178.5184 0.2232 -179.8064 179.6775 -0.352 0.3399 -179.9357 -178.8832 0.8412 179.6095 -0.5889 -0.3613 179.4403 -179.8923 0.306 0.3802 -179.4214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 222 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9290 LenP2D= 29742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.14D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00310 0.00486 0.00530 0.00569 0.00574 0.00687 0.00745 0.01568 0.01623 0.01701 0.02051 0.02071 0.02091 0.02100 0.02109 0.02117 0.02120 0.02132 0.02944 0.03258 0.03970 0.04116 0.04248 0.04431 0.04538 0.04894 0.04991 0.05318 0.05408 0.05488 0.05814 0.06105 0.06637 0.07870 0.07958 0.07970 0.08456 0.08942 0.09042 0.09117 0.09138 0.09161 0.09673 0.11969 0.12288 0.12699 0.12786 0.15079 0.15841 0.15873 0.15970 0.15998 0.16051 0.18713 0.21069 0.21900 0.21995 0.22372 0.23330 0.23784 0.24781 0.24999 0.25004 0.25246 0.26309 0.27451 0.28049 0.28322 0.28597 0.28715 0.29312 0.30440 0.31060 0.31724 0.31982 0.32115 0.32191 0.32331 0.32388 0.32458 0.32526 0.32549 0.32732 0.32740 0.32754 0.32990 0.33065 0.33127 0.33155 0.33585 0.34026 0.34133 0.34332 0.34631 0.35059 0.41546 0.42016 0.45416 0.45495 0.45979 0.47054 0.69329 0.95491 0.97227 RFO step: Lambda=-7.20879302D-08. 1 2 3 0.00107324 0.00000100 0.00000000 0.00000038 0.00000024 0.00000024 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 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 2.39127 2.43939 2.43840 2.80904 2.81261 2.80420 2.81117 2.91590 2.12309 2.08958 2.91252 2.08995 2.12162 2.92105 2.09212 2.09243 2.92123 2.09233 2.09186 2.09061 2.09740 2.90924 2.11285 2.08769 2.88195 2.09503 2.09694 2.85864 2.68546 2.68652 2.66044 2.06706 2.65564 2.06836 2.66707 2.06534 2.67028 2.06533 1.93580 1.96686 1.94919 2.16762 2.05814 2.05742 1.94312 1.93086 1.90287 1.90562 1.91123 1.86859 1.93958 1.88770 1.93792 1.92139 1.90328 1.87281 1.93416 1.90839 1.89792 1.93213 1.91084 1.87926 1.93308 1.89732 1.90868 1.91217 1.93209 1.87938 1.91894 1.92917 1.90871 1.93057 1.90844 1.86717 1.94746 1.96227 1.89142 1.91443 1.89100 1.85341 1.97502 1.94137 1.89159 1.89390 1.91198 1.84546 2.12351 2.08838 2.07129 2.13674 2.06288 2.08357 2.10523 2.10090 2.07705 2.10823 2.05985 2.11511 2.06850 2.13007 2.08462 2.06668 2.13066 2.08585 2.07325 2.07577 2.13417 1.02791 -1.09439 3.13836 -3.05533 1.10555 -0.94488 -1.03284 3.13941 1.08892 3.04060 0.92966 -1.12082 1.29914 -0.86030 -2.90344 -2.79132 1.33242 -0.71072 -0.00112 3.14051 3.14045 -0.00110 -0.98449 -3.11900 1.11665 1.15243 -0.98208 -3.02962 -3.09004 1.05864 -0.98890 0.99473 -1.10701 3.12868 3.08574 0.98400 -1.06350 -1.14715 3.03429 0.98680 0.93572 3.07205 -1.15990 3.05633 -1.09053 0.96072 -1.15772 0.97861 3.02985 -0.94184 -3.07734 1.15394 1.15103 -0.98447 -3.03637 -3.06206 1.08562 -0.96628 2.99003 -1.15585 0.86577 -1.10690 1.03041 3.05202 0.90917 3.04648 -1.21509 -0.00797 3.13655 -2.17149 0.97303 2.10480 -1.03387 -3.09575 0.04496 0.04298 -3.09949 3.14053 0.00301 -0.00017 -3.13769 3.14056 -0.00177 -0.00188 3.13897 0.00205 -3.13913 3.13962 -0.00156 0.00197 -3.14020 -3.13886 0.00215 3.13966 -0.00198 -0.00234 3.13921 3.14153 -0.00002 0.00050 -3.14105 0.00007 -0.00003 -0.00003 -0.00001 0.00001 -0.00002 0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00004 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00004 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00005 -0.00006 0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00004 -0.00001 -0.00001 0.00002 -0.00007 0.00002 0.00005 -0.00009 0.00005 0.00004 -0.00009 -0.00006 0.00014 0.00021 0.00017 0.00025 0.00043 0.00039 0.00047 -0.00019 -0.00018 -0.00022 -0.00035 -0.00034 -0.00039 -0.00059 -0.00057 -0.00060 -0.00042 -0.00040 -0.00043 -0.00038 -0.00033 -0.00023 -0.00017 0.00000 0.00005 0.00002 -0.00002 0.00003 0.00000 0.00007 0.00012 0.00009 -0.00003 0.00000 -0.00004 -0.00002 0.00000 -0.00003 -0.00004 -0.00001 -0.00004 -0.00011 -0.00011 -0.00010 -0.00015 -0.00014 -0.00014 -0.00013 -0.00012 -0.00012 0.00014 0.00010 0.00013 0.00008 0.00004 0.00007 0.00011 0.00007 0.00010 -0.00068 -0.00097 -0.00114 -0.00066 -0.00096 -0.00113 -0.00070 -0.00099 -0.00116 0.00110 0.00137 0.00127 0.00154 0.00140 0.00167 0.00033 0.00024 0.00007 -0.00003 0.00016 0.00002 0.00025 0.00011 -0.00006 0.00002 -0.00015 -0.00007 -0.00020 -0.00010 -0.00007 0.00003 0.00001 0.00002 -0.00007 -0.00006 0.00011 0.00005 0.00001 -0.00004 -0.00002 0.00004 -0.00003 0.00003 0.00009 -0.00007 -0.00008 0.00000 -0.00003 -0.00005 0.00028 -0.00003 -0.00002 0.00003 0.00000 0.00002 -0.00003 0.00004 0.00000 -0.00001 0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00004 0.00013 -0.00003 0.00002 -0.00004 0.00007 0.00000 0.00003 0.00001 0.00002 -0.00004 0.00000 -0.00003 0.00000 0.00004 0.00001 0.00014 0.00012 -0.00005 -0.00006 -0.00009 -0.00001 -0.00009 0.00008 0.00012 -0.00001 -0.00007 0.00004 0.00007 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00005 0.00003 0.00000 -0.00001 0.00002 0.00007 0.00001 -0.00002 -0.00003 -0.00003 0.00000 -0.00010 0.00004 0.00009 -0.00001 0.00002 -0.00004 0.00015 -0.00007 0.00000 -0.00023 0.00025 -0.00012 0.00001 0.00011 -0.00012 -0.00014 0.00011 0.00003 0.00000 -0.00004 0.00004 -0.00002 0.00000 0.00002 -0.00006 0.00001 0.00005 -0.00007 0.00004 0.00004 -0.00007 -0.00005 0.00012 0.00020 0.00017 0.00024 0.00043 0.00039 0.00046 -0.00017 -0.00015 -0.00020 -0.00032 -0.00030 -0.00034 -0.00075 -0.00069 -0.00072 -0.00058 -0.00052 -0.00055 -0.00037 -0.00032 -0.00014 -0.00009 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00008 0.00012 0.00010 -0.00005 -0.00003 -0.00004 -0.00005 -0.00003 -0.00004 -0.00008 -0.00006 -0.00007 -0.00010 -0.00009 -0.00010 -0.00013 -0.00012 -0.00013 -0.00012 -0.00011 -0.00012 0.00014 0.00010 0.00014 0.00008 0.00004 0.00008 0.00010 0.00006 0.00010 -0.00066 -0.00089 -0.00108 -0.00069 -0.00092 -0.00111 -0.00072 -0.00096 -0.00114 0.00112 0.00120 0.00128 0.00136 0.00141 0.00149 0.00048 0.00041 0.00041 0.00033 0.00017 0.00001 0.00024 0.00009 -0.00005 0.00002 -0.00013 -0.00006 -0.00021 -0.00011 -0.00006 0.00004 -0.00001 0.00001 -0.00009 -0.00007 0.00012 0.00007 0.00002 -0.00003 -0.00001 0.00004 -0.00003 0.00003 2.39136 2.43932 2.43832 2.80904 2.81259 2.80415 2.81145 2.91587 2.12308 2.08961 2.91252 2.08997 2.12159 2.92110 2.09211 2.09243 2.92128 2.09232 2.09187 2.09062 2.09738 2.90924 2.11282 2.08770 2.88191 2.09516 2.09691 2.85866 2.68542 2.68658 2.66044 2.06708 2.65566 2.06837 2.66702 2.06534 2.67025 2.06534 1.93584 1.96686 1.94933 2.16774 2.05809 2.05736 1.94302 1.93085 1.90278 1.90570 1.91135 1.86858 1.93951 1.88774 1.93799 1.92139 1.90326 1.87280 1.93417 1.90838 1.89793 1.93211 1.91085 1.87927 1.93309 1.89727 1.90871 1.91218 1.93208 1.87940 1.91900 1.92918 1.90869 1.93054 1.90841 1.86717 1.94735 1.96231 1.89151 1.91442 1.89102 1.85338 1.97517 1.94130 1.89159 1.89367 1.91224 1.84533 2.12352 2.08849 2.07117 2.13659 2.06299 2.08360 2.10522 2.10086 2.07709 2.10821 2.05985 2.11512 2.06844 2.13008 2.08467 2.06660 2.13070 2.08588 2.07317 2.07572 2.13429 1.02811 -1.09422 3.13860 -3.05491 1.10594 -0.94442 -1.03302 3.13926 1.08872 3.04028 0.92937 -1.12117 1.29839 -0.86099 -2.90416 -2.79190 1.33190 -0.71127 -0.00149 3.14019 3.14031 -0.00119 -0.98450 -3.11898 1.11666 1.15240 -0.98207 -3.02962 -3.08996 1.05875 -0.98880 0.99468 -1.10704 3.12864 3.08568 0.98397 -1.06354 -1.14723 3.03424 0.98673 0.93562 3.07196 -1.15999 3.05620 -1.09064 0.96059 -1.15784 0.97850 3.02973 -0.94170 -3.07724 1.15408 1.15111 -0.98443 -3.03629 -3.06196 1.08568 -0.96618 2.98937 -1.15674 0.86469 -1.10759 1.02948 3.05091 0.90845 3.04552 -1.21624 -0.00684 3.13775 -2.17021 0.97438 2.10621 -1.03238 -3.09526 0.04537 0.04339 -3.09916 3.14069 0.00303 0.00007 -3.13760 3.14051 -0.00175 -0.00201 3.13891 0.00184 -3.13924 3.13956 -0.00152 0.00195 -3.14020 -3.13895 0.00208 3.13978 -0.00191 -0.00232 3.13918 3.14152 0.00002 0.00047 -3.14103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000013 0.005575 0.001074 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.255672e-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 1 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 13 5 5 6 7 11 19 8 20 21 9 22 23 10 24 25 10 26 27 28 29 12 30 31 13 32 33 14 15 16 17 34 18 35 19 36 19 37 1.2654 1.2909 1.2903 1.4865 1.4884 1.4839 1.4876 1.543 1.1235 1.1058 1.5412 1.106 1.1227 1.5458 1.1071 1.1073 1.5459 1.1072 1.107 1.1063 1.1099 1.5395 1.1181 1.1048 1.5251 1.1086 1.1097 1.5127 1.4211 1.4216 1.4078 1.0938 1.4053 1.0945 1.4114 1.0929 1.4131 1.0929 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 7 2 2 3 4 4 4 8 8 20 4 4 4 9 9 22 6 6 6 10 10 24 7 7 7 10 10 26 8 8 8 9 9 28 4 4 4 12 12 30 11 11 11 13 13 32 1 1 12 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 5 5 17 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 11 11 3 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 12 14 14 15 16 16 17 34 34 18 35 35 19 36 36 19 37 37 17 18 18 110.9134 112.6927 111.6801 124.1956 117.9226 117.8817 111.3324 110.63 109.0263 109.1839 109.5055 107.0621 111.1297 108.1574 111.0348 110.0876 109.0496 107.3043 110.8194 109.3429 108.7426 110.7031 109.483 107.6736 110.7576 108.7083 109.3595 109.5595 110.7007 107.6804 109.947 110.5331 109.3612 110.6134 109.3453 106.981 111.581 112.43 108.3704 109.6886 108.3461 106.1928 113.1602 111.2323 108.3801 108.5125 109.5485 105.7368 121.6682 119.6553 118.6763 122.426 118.1944 119.3796 120.6205 120.373 119.0061 120.7926 118.0206 121.1868 118.5162 122.044 119.4398 118.4119 122.0779 119.5103 118.7884 118.9326 122.279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 2 2 3 3 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 4 4 4 30 30 30 31 31 31 11 11 32 32 33 33 1 1 12 12 13 13 16 16 13 13 15 15 14 14 34 34 14 14 35 35 15 15 36 36 16 16 37 4 4 4 4 4 4 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 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 19 19 19 19 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 8 20 21 8 20 21 9 22 23 9 22 23 12 30 31 12 30 31 17 18 17 18 10 24 25 10 24 25 10 24 25 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 8 28 29 8 28 29 8 28 29 13 32 33 13 32 33 13 32 33 1 14 1 14 1 14 15 16 15 16 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 5 18 5 18 5 17 5 58.8949 -62.704 179.8151 -175.0577 63.3434 -54.1376 -59.1776 179.8748 62.3906 174.2134 53.2658 -64.2184 74.4353 -49.2915 -166.3546 -159.9311 76.3421 -40.721 -0.0644 179.938 179.9346 -0.063 -56.4072 -178.7057 63.9792 66.0292 -56.2693 -173.5844 -177.0462 60.6553 -56.6598 56.994 -63.427 179.26 176.7997 56.3788 -60.9342 -65.7269 173.8522 56.5392 53.6126 176.0154 -66.4572 175.1147 -62.4825 55.045 -66.3325 56.0703 173.5978 -53.9635 -176.3188 66.1159 65.9494 -56.4059 -173.9713 -175.4432 62.2016 -55.3638 171.3159 -66.2253 49.6049 -63.4209 59.0379 174.8681 52.0914 174.5502 -69.6196 -0.4564 179.7111 -124.4171 55.7503 120.5964 -59.2362 -177.3733 2.5762 2.4627 -177.5878 179.9389 0.1726 -0.01 -179.7764 179.941 -0.1013 -0.1079 179.8498 0.1173 -179.8588 179.8868 -0.0893 0.1126 -179.9204 -179.8437 0.1233 179.8892 -0.1132 -0.1341 179.8635 179.9964 -0.0011 0.0286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.1613999999999 AuxInfo=1/0/N:10,8,9,15,16,17,18,12,6,7,11,14,19,13,4,5,1,2,3/E:(2,3)(4,5)(6,7)(9,10)(18,19)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:37O1O1O1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s6;s7;s8s9;s4;s11;s1s12;s13;s14;s14;s15;s16;s5s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.183974 0.000000 7.030163 2.163571 0.000000 4.247905 9.339054 9.652089 0.000000 6.467733 1.219806 1.219674 8.896023 0.000000 5.125453 9.789768 9.937712 1.500843 9.284599 0.000000 5.048648 10.612618 10.989676 1.501187 10.203772 2.475276 0.000000 6.543179 10.681767 11.010186 2.487063 10.296635 1.537793 2.930061 0.000000 6.482318 11.451848 11.981919 2.486444 11.144655 2.927908 1.537849 2.510451 0.000000 7.140312 11.843237 12.241620 2.935697 11.483152 2.531828 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5.225722 11.447038 11.754785 2.162245 10.947791 2.746523 1.122712 3.353516 2.182990 2.825634 2.773806 4.261783 5.286417 6.727481 7.268279 7.778212 8.674182 9.107180 9.478250 2.559604 3.749651 1.795071 0.000000 7.248388 10.968275 11.984496 3.450402 10.903699 2.176750 3.925052 1.107101 3.500944 2.196590 4.641150 5.132047 6.590764 7.494780 7.283764 8.839565 8.457030 9.837149 9.643707 2.485867 2.510770 4.970694 4.158953 0.000000 6.745663 10.260268 11.337236 2.773852 10.224360 2.169088 3.351105 1.107269 2.819364 2.181079 4.117960 4.467842 5.992827 6.846113 6.552778 8.243451 7.729516 9.216036 8.966349 3.095237 2.475564 4.168089 4.046773 1.787748 0.000000 6.724689 11.475318 12.241011 2.764714 11.249593 3.342611 2.167039 2.817200 1.107215 2.182111 4.099264 4.991373 6.333037 7.469657 7.536115 8.736230 8.826294 9.877469 9.892915 4.042866 4.159346 2.480646 3.091829 3.841414 2.653088 0.000000 7.230070 12.802636 13.375982 3.448818 12.461984 3.926570 2.175297 3.500985 1.106965 2.196542 4.626546 5.882427 7.106480 8.427793 8.716584 9.597796 10.076411 10.852085 11.042329 4.166153 4.971984 2.520061 2.483685 4.357293 3.841325 1.787672 0.000000 8.214512 12.679528 13.611686 3.948402 12.556068 3.506583 3.505134 2.193828 2.194935 1.106305 5.399742 6.295960 7.758081 8.867459 8.809029 10.195876 10.069949 11.310748 11.230041 3.849198 4.343912 4.349870 3.841355 2.561418 2.501986 2.506578 2.560780 0.000000 7.351089 12.514322 13.210407 3.386645 12.245842 2.834123 2.828772 2.181457 2.181335 1.109894 4.612812 5.739182 7.079138 8.324590 8.490712 9.557556 9.821452 10.762224 10.855849 2.667470 3.839844 3.839783 2.655827 2.497966 3.093665 3.094488 2.499685 1.781289 0.000000 2.821277 9.096094 9.219847 2.172139 8.487722 2.696340 2.891258 4.175648 4.306801 4.653963 1.118071 2.186318 2.843174 4.266955 4.992919 5.230613 6.368240 6.555766 7.015457 2.533747 2.915079 3.207039 2.758581 4.811293 4.692759 4.809496 5.010259 5.747005 4.641753 0.000000 2.640778 9.044850 9.145049 2.110882 8.422463 3.400187 2.547103 4.608259 3.995012 4.867392 1.104757 2.158988 2.728422 4.177755 4.934896 5.128985 6.313416 6.466164 6.944886 3.689903 3.724674 2.243449 2.893002 5.515274 4.821847 4.202581 4.622389 5.871268 5.132993 1.777495 0.000000 3.162865 6.958427 7.532353 2.829574 6.584681 2.890102 4.265918 4.202988 5.271949 5.340524 2.198949 1.108643 2.151411 2.841048 2.905163 4.168910 4.238117 5.192094 5.192669 3.356359 2.168967 4.642033 4.648070 4.674509 4.256625 5.354560 6.269562 6.256718 5.691281 2.535433 3.092441 0.000000 3.155465 7.008904 7.597777 2.657045 6.643014 3.417884 3.928001 4.464559 4.872404 5.364867 2.163038 1.109651 2.165556 2.882942 2.934683 4.226055 4.278031 5.255093 5.248674 4.188569 3.047087 3.951957 4.638075 5.233759 4.215562 4.658278 5.827392 6.198087 5.951899 3.091996 2.538527 1.768538 0.000000 4.057693 4.828694 5.768166 4.726554 4.654442 4.935654 6.144925 5.919657 6.985819 7.156450 4.157428 2.642841 2.805151 2.188126 1.093840 3.449760 2.161473 3.932232 3.412993 5.616292 4.090359 6.296661 6.753622 6.368883 5.576252 6.740661 8.016034 7.910112 7.721709 4.726977 4.688935 2.374615 2.369466 0.000000 2.445972 5.786444 4.862173 6.492070 4.677731 7.162083 7.460934 8.596418 8.850528 9.412898 5.097059 4.192210 2.675838 2.163577 3.434059 1.094527 3.929835 2.183087 3.426643 7.338557 6.703187 7.225983 7.652088 9.186861 8.652073 8.909714 9.596068 10.416815 9.643097 5.119114 5.001150 4.602195 4.658170 4.339602 0.000000 5.845564 2.423915 3.968985 7.243986 2.688072 7.376252 8.655388 8.271798 9.459928 9.585003 6.613151 5.075038 4.760770 3.460079 2.193005 3.928209 1.092931 3.451733 2.168576 8.016974 6.442212 8.752216 9.262338 8.596161 7.839521 9.134382 10.495931 10.269776 10.170602 7.093248 7.052828 4.771907 4.801628 2.518307 5.022491 0.000000 4.894280 3.975305 2.430499 8.525118 2.694016 9.039739 9.660191 10.377085 10.934094 11.391717 7.265533 6.049607 4.708398 3.460351 3.930898 2.191054 3.451963 1.092927 2.170863 9.326881 8.366620 9.469926 9.963536 10.868233 10.275558 10.857411 11.772965 12.326444 11.719941 7.385889 7.291067 6.206990 6.274950 5.024630 2.552528 4.334067 0.000000 1.0976720 0.1107684 0.1028261 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= 215 215 215 216 216 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9199 LenP2D= 29443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.92D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 214 214 214 214 214 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -877.747714065014 -877.828314406223 -0.080600341209 -875.548599283456 2.279715122766 -877.997352730277 -2.448753446820 -876.818547158717 1.178805571560 -878.178072808142 -1.359525649425 -878.209771053983 -0.031698245841 -878.216525216759 -0.006754162776 -878.217101579523 -0.000576362764 -878.217670363831 -0.000568784308 -878.217744108368 -0.000073744536 -878.217758862178 -0.000014753811 -878.217766091138 -0.000007228959 -878.217898492139 -0.000132401001 -878.217898334520 0.000000157619 -878.217898985210 -0.000000650690 -878.217899011084 -0.000000025874 -878.217899094665 -0.000000083582 -878.217899115361 -0.000000020696 -878.217899116521 -0.000000001161 -878.217899116637 -0.000000000116 -878.217899116664 -0.000000000026 -878.217899117 22 8.748995252555e+02 -4.724361167313e+03 1.633108917713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.06017231e+00 1.64491671e-01 -3.30230668e-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 8 8 8 7 7 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 -0.011657808 -0.077839421 0.005780373 0.020328070 0.062754984 0.070400410 0.058004128 -0.028706599 -0.071535476 -0.006357827 -0.016316728 -0.007243815 -0.064772062 -0.028024755 0.000973727 0.007137551 0.008153323 0.008711346 0.005353400 0.007604968 0.007238354 0.002131753 0.005161669 -0.004573538 -0.002910001 -0.001807922 0.005856361 -0.005113704 0.003883629 0.000212185 0.000019870 0.008372749 0.010142409 -0.010957714 0.002232724 0.000003646 0.018780271 0.071405618 -0.007377015 -0.011486990 -0.005766111 0.000298827 -0.002732766 0.005496486 0.004613440 0.001899836 -0.006695371 -0.005602536 0.006806757 0.009408832 0.009368786 0.010992244 -0.001949559 -0.009377678 -0.007870994 -0.003396627 0.000299202 -0.002308168 -0.005167603 -0.001013891 -0.002063053 -0.001226904 0.000462525 -0.000056939 0.000779061 -0.003468177 -0.001313463 -0.002743913 -0.004482781 -0.000256318 -0.000218940 -0.002243325 0.000529600 -0.001895827 0.000534704 0.001451587 -0.000799893 -0.001335765 -0.001350607 -0.001637797 0.000334594 -0.000459420 0.000848912 0.000195922 0.000228155 -0.002353893 -0.001272177 -0.002211969 -0.000179842 -0.002440828 -0.000764490 0.005498208 -0.003145327 0.002838115 -0.001461019 0.000467209 -0.000115810 -0.003417098 -0.001729683 -0.001578218 0.000814718 0.001556144 -0.000820416 -0.001093292 -0.000649677 0.000859273 -0.001169091 -0.001581589 -0.000201873 0.001452324 0.001623113 0.077839421 0.018373666 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -878.244708926856 -878.244761742551 -0.000052815694 -878.244761616810 0.000000125741 -878.244761988259 -0.000000371449 -878.244762160010 -0.000000171751 -878.244762207446 -0.000000047437 -878.244762222197 -0.000000014751 -878.244762222365 -0.000000000167 -878.244762222368 -0.000000000004 -878.244762222367 0.000000000001 -878.244762222 10 8.740235639616e+02 -4.694122500294e+03 1.618567032433e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.40303 0.64639 -0.61903 -0.08829 0.33725 -2.58684 -0.42389 0.70155 -1.75101 0.01084 -0.14981 -1.98743 1.84421 0.81468 -0.13710 0.12102 0.33586 -0.16136 -0.08323 0.06943 -0.00778 -0.13494 -0.09659 0.01654 -0.00297 0.01643 0.04185 -0.00023 -0.01079 -0.00405 0.00194 0.08784 -0.06391 0.00103 0.02093 0.00625 -0.00017 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|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 1.13255 0.85913 0.97778 0.86901 1.35006 1.06419 0.94691 0.44678 0.21350 0.34610 1.13277 0.85881 0.99221 0.93047 1.36857 0.88544 1.03023 0.44827 0.19229 0.36209 1.13277 0.85881 0.99243 0.93114 1.10480 1.13978 1.03907 0.30514 0.32841 0.36650 1.15942 0.83084 0.83073 0.76805 0.91651 0.97631 1.11054 0.07748 0.13877 0.26658 1.15967 0.83046 0.89541 0.64545 0.99813 0.94945 0.95964 0.16170 0.06830 0.30352 1.17434 0.81420 0.73118 0.62975 0.92019 0.86110 0.84469 0.13353 0.10391 0.13597 1.17435 0.81420 0.73197 0.62542 0.82137 0.87763 0.92366 0.06755 0.13299 0.19967 1.17429 0.81423 0.72369 0.62534 0.86056 0.88169 0.91692 0.06659 0.14992 0.18583 1.17429 0.81423 0.72373 0.62425 0.89169 0.87763 0.89051 0.12532 0.11107 0.15926 1.17430 0.81429 0.72416 0.61394 0.87899 0.88522 0.88938 0.14105 0.13513 0.14192 1.17432 0.81416 0.72977 0.64454 0.81511 0.87258 0.94482 0.02403 0.09629 0.23596 1.17423 0.81408 0.72369 0.65480 0.86952 0.89986 0.92275 0.09192 0.16768 0.21846 1.17465 0.81372 0.79071 0.37168 0.93173 0.85944 0.65909 0.04298 0.05918 0.17543 1.17441 0.81380 0.75730 0.49215 0.91107 0.91387 0.76324 -0.08231 -0.26011 0.20963 1.17438 0.81397 0.75183 0.59056 0.93962 0.92215 0.75032 0.07724 0.06786 0.22784 1.17440 0.81399 0.75489 0.57338 0.91121 0.96030 0.73385 0.02059 0.17472 0.20903 1.17437 0.81400 0.75326 0.57282 0.91246 0.95498 0.74882 0.07311 0.16138 0.21178 1.17438 0.81400 0.75406 0.57975 0.96006 0.91044 0.74463 0.13582 0.08185 0.20993 1.17443 0.81395 0.77164 0.36895 0.79300 0.93639 0.83280 -0.08241 -0.19954 0.20735 0.50969 0.31659 0.51991 0.28226 0.51733 0.26738 0.51051 0.31867 0.51379 0.29272 0.51222 0.28370 0.51217 0.28342 0.51374 0.29174 0.51549 0.26874 0.51296 0.29646 0.51033 0.29079 0.51327 0.25545 0.50851 0.25004 0.50281 0.24024 0.51593 0.22216 0.50726 0.20295 0.50598 0.20489 0.50586 0.20318 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 O O O N N 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 -0.206004 -0.201157 -0.198833 -0.075230 0.028273 -0.348846 -0.368815 -0.399066 -0.391967 -0.398380 -0.351573 -0.536995 0.121382 0.306959 -0.315761 -0.326373 -0.376961 -0.364916 0.383440 0.173712 0.197826 0.215290 0.170816 0.193481 0.204085 0.204404 0.194518 0.215773 0.190576 0.198877 0.231275 0.241445 0.256949 0.261913 0.289790 0.289135 0.290958 0.00000 -1.93037167e+00 3.42488039e-01 -1.95290081e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9065 0.8705 -0.4964 5.0078 -139.9747 -117.6423 -112.7226 -10.0475 -0.8987 -2.0348 -16.5282 5.8043 10.7239 -10.0475 -0.8987 -2.0348 -260.0142 8.1318 -1.7473 13.6200 -66.6278 -20.8259 21.0987 -1.2240 1.3297 1.5250 -13282.6653 -1193.7545 -288.8152 -257.7481 -205.1130 1.8661 -25.5175 -91.6235 -16.1404 -2164.9831 -1951.4852 -236.3481 -42.0087 -57.0556 34.9045 0 -878.2447622 3.96E-9 2.265E-5 -12.2883156,4.3153241,7.9729915,-7.4700966,-0.6681507,-1.5128103 C01 [X(C14H18N2O3)] -1.9303717 0.342488 -0.1952901 @ -0.000018439 -0.000074482 0.000005162 -0.000029567 -0.000022619 -0.000016159 -0.000041925 0.000002756 -0.000004551 -0.000004993 0.000003218 -0.000009768 0.000116702 0.000036125 0.000035981 -0.000007956 0.000003445 -0.000018685 0.000005146 0.000009383 -0.000008159 0.000011131 -0.000003469 0.000002600 -0.000001541 -0.000007746 0.000005071 -0.000001621 0.000002047 -0.000010571 -0.000023105 0.000018054 0.000007656 0.000014397 -0.000041606 0.000062424 -0.000000721 0.000080305 -0.000037761 0.000006361 0.000022331 0.000019063 -0.000010103 -0.000018776 0.000016901 0.000028105 -0.000006966 0.000011812 0.000020073 0.000003588 -0.000012708 0.000011130 0.000002720 0.000004707 -0.000083165 -0.000026620 -0.000012490 0.000004896 -0.000004822 0.000004248 0.000021947 -0.000010247 -0.000002372 -0.000005488 -0.000000582 0.000006479 -0.000006914 0.000000076 0.000012558 0.000005011 -0.000004414 -0.000010299 -0.000001545 0.000002869 -0.000008628 0.000001384 0.000001719 -0.000007047 -0.000002797 0.000002519 0.000000993 -0.000003607 0.000004578 -0.000006019 0.000000217 -0.000000713 -0.000000664 -0.000001704 -0.000001413 0.000013485 0.000010178 -0.000009625 -0.000000113 0.000003337 0.000021180 -0.000033388 -0.000003115 0.000024170 -0.000015266 -0.000012808 0.000002221 -0.000001488 -0.000000699 -0.000009203 0.000003626 -0.000000993 0.000004808 -0.000004668 0.000002791 -0.000004809 0.000008041 244.1613999999999 AuxInfo=1/0/N:10,8,9,15,16,17,18,12,6,7,11,14,19,13,4,5,1,2,3/E:(2,3)(4,5)(6,7)(9,10)(18,19)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:37O1O1O1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s6;s7;s8s9;s4;s11;s1s12;s13;s14;s14;s15;s16;s5s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000200190 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.1613999999999 0 1 AuxInfo=1/0/N:10,8,9,15,16,17,18,12,6,7,11,14,19,13,4,5,1,2,3/E:(2,3)(4,5)(6,7)(9,10)(18,19)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:37O1O1O1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s6;s7;s8s9;s4;s11;s1s12;s13;s14;s14;s15;s16;s5s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5358.inp" -scrdir="/scratch/" chk=000200190-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000200190 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 16 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 (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| 0.000192 0.000042 0.088832 0.028383 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.265137e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1323.2871390267 226 528 226 70 70 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 37 37 37 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 0 244.1613999999999 AuxInfo=1/0/N:10,8,9,15,16,17,18,12,6,7,11,14,19,13,4,5,1,2,3/E:(2,3)(4,5)(6,7)(9,10)(18,19)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:37O1O1O1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s6;s7;s8s9;s4;s11;s1s12;s13;s14;s14;s15;s16;s5s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.367567 0.000000 6.994394 2.281141 0.000000 4.279175 9.514231 10.059079 0.000000 6.497393 1.290869 1.290344 9.138793 0.000000 5.105507 9.696400 10.413113 1.486477 9.429785 0.000000 5.093184 10.893811 11.331263 1.488372 10.464933 2.450377 0.000000 6.558601 10.664371 11.594616 2.501864 10.535132 1.543025 2.930153 0.000000 6.544735 11.792060 12.446459 2.498903 11.494615 2.928752 1.541241 2.531674 0.000000 7.176340 11.967402 12.775470 2.953735 11.763305 2.542783 2.540450 1.545754 1.545850 0.000000 2.815326 8.715719 8.986524 1.483916 8.179130 2.472565 2.459491 3.837552 3.825192 4.363656 0.000000 2.439954 7.190311 7.578032 2.500528 6.704052 3.124111 3.800261 4.449689 4.958600 5.347009 1.539506 0.000000 1.265405 6.519155 6.500246 3.860742 5.805073 4.546228 4.967725 5.942344 6.276514 6.774297 2.557874 1.525063 0.000000 2.404956 5.027787 5.028505 5.107544 4.293119 5.629272 6.332614 6.939074 7.534077 7.944803 3.959952 2.613089 1.512726 0.000000 3.701107 4.180553 4.804241 5.375064 3.780851 5.696128 6.739039 6.816094 7.730894 7.992851 4.539291 3.010223 2.571616 1.421083 0.000000 2.815171 4.803249 4.180719 6.352677 3.780085 6.924086 7.474353 8.290172 8.764858 9.240491 5.074912 3.900576 2.518240 1.421644 2.454143 0.000000 4.862096 2.773440 3.650913 6.757434 2.495407 7.010240 8.131251 8.060546 9.077358 9.299010 5.946440 4.417812 3.858828 2.457555 1.407843 2.835749 0.000000 4.220304 3.654578 2.776304 7.562833 2.498712 8.045795 8.753517 9.348045 9.977987 10.397473 6.366392 5.070221 3.822205 2.457942 2.838411 1.405306 2.473604 0.000000 5.041354 2.382812 2.381865 7.710379 1.487606 8.057676 9.016318 9.222531 10.091898 10.398919 6.706746 5.250400 4.317544 2.805514 2.423037 2.421009 1.411350 1.413051 0.000000 5.228950 10.254007 10.823628 2.156078 9.909369 1.123493 2.742853 2.186887 3.355857 2.833237 2.777451 3.634865 4.865199 6.030641 6.260154 7.217823 7.576612 8.389239 8.521069 0.000000 4.915627 8.762455 9.582076 2.122265 8.559205 1.105759 3.404189 2.177850 3.928749 3.498773 2.672804 2.744871 4.147217 5.003368 4.894017 6.333943 6.139597 7.346118 7.237870 1.792749 0.000000 4.875755 10.906594 11.219037 2.112893 10.413007 3.396699 1.105956 3.929858 2.183904 3.501751 2.634880 3.934019 4.892920 6.270946 6.789380 7.316078 8.167276 8.612201 8.961759 3.738717 4.219833 0.000000 5.225722 11.447039 11.754785 2.162245 10.947791 2.746522 1.122712 3.353517 2.182990 2.825633 2.773805 4.261783 5.286416 6.727480 7.268279 7.778212 8.674182 9.107180 9.478250 2.559604 3.749651 1.795071 0.000000 7.248388 10.968275 11.984496 3.450402 10.903699 2.176750 3.925053 1.107100 3.500945 2.196589 4.641150 5.132047 6.590764 7.494780 7.283764 8.839565 8.457030 9.837149 9.643707 2.485867 2.510769 4.970695 4.158953 0.000000 6.745663 10.260269 11.337236 2.773853 10.224360 2.169087 3.351105 1.107269 2.819364 2.181078 4.117960 4.467843 5.992828 6.846113 6.552779 8.243452 7.729516 9.216037 8.966349 3.095238 2.475565 4.168089 4.046773 1.787748 0.000000 6.724689 11.475318 12.241010 2.764715 11.249593 3.342611 2.167040 2.817201 1.107216 2.182111 4.099263 4.991372 6.333037 7.469656 7.536115 8.736230 8.826293 9.877468 9.892915 4.042866 4.159346 2.480646 3.091829 3.841414 2.653088 0.000000 7.230070 12.802636 13.375982 3.448818 12.461984 3.926569 2.175297 3.500985 1.106964 2.196542 4.626546 5.882426 7.106479 8.427793 8.716584 9.597796 10.076411 10.852085 11.042329 4.166153 4.971984 2.520061 2.483685 4.357293 3.841324 1.787673 0.000000 8.214512 12.679528 13.611685 3.948402 12.556067 3.506582 3.505134 2.193827 2.194935 1.106305 5.399741 6.295960 7.758080 8.867459 8.809029 10.195876 10.069949 11.310747 11.230040 3.849197 4.343912 4.349870 3.841355 2.561418 2.501986 2.506578 2.560780 0.000000 7.351090 12.514323 13.210407 3.386646 12.245842 2.834123 2.828773 2.181457 2.181335 1.109894 4.612812 5.739182 7.079138 8.324590 8.490712 9.557556 9.821452 10.762224 10.855849 2.667470 3.839844 3.839783 2.655828 2.497966 3.093666 3.094489 2.499685 1.781289 0.000000 2.821277 9.096095 9.219846 2.172138 8.487723 2.696340 2.891257 4.175649 4.306801 4.653963 1.118071 2.186318 2.843173 4.266955 4.992919 5.230613 6.368240 6.555766 7.015456 2.533747 2.915080 3.207039 2.758580 4.811293 4.692760 4.809496 5.010258 5.747005 4.641753 0.000000 2.640778 9.044850 9.145048 2.110881 8.422462 3.400187 2.547103 4.608260 3.995013 4.867391 1.104757 2.158987 2.728421 4.177754 4.934895 5.128985 6.313415 6.466163 6.944885 3.689902 3.724674 2.243449 2.893002 5.515273 4.821847 4.202581 4.622389 5.871268 5.132993 1.777495 0.000000 3.162865 6.958428 7.532353 2.829574 6.584681 2.890103 4.265918 4.202989 5.271950 5.340524 2.198950 1.108644 2.151411 2.841047 2.905163 4.168910 4.238116 5.192094 5.192668 3.356360 2.168968 4.642033 4.648070 4.674510 4.256626 5.354560 6.269562 6.256718 5.691282 2.535433 3.092440 0.000000 3.155466 7.008904 7.597776 2.657045 6.643014 3.417885 3.928002 4.464560 4.872405 5.364867 2.163039 1.109651 2.165556 2.882942 2.934682 4.226055 4.278030 5.255093 5.248673 4.188569 3.047088 3.951957 4.638075 5.233760 4.215562 4.658278 5.827392 6.198087 5.951899 3.091997 2.538527 1.768538 0.000000 4.057693 4.828695 5.768166 4.726554 4.654442 4.935655 6.144925 5.919658 6.985820 7.156450 4.157429 2.642842 2.805152 2.188126 1.093840 3.449761 2.161473 3.932233 3.412993 5.616292 4.090360 6.296661 6.753622 6.368883 5.576252 6.740661 8.016034 7.910111 7.721710 4.726977 4.688934 2.374615 2.369465 0.000000 2.445973 5.786444 4.862172 6.492070 4.677731 7.162084 7.460934 8.596418 8.850529 9.412897 5.097060 4.192210 2.675839 2.163577 3.434058 1.094526 3.929835 2.183087 3.426642 7.338557 6.703188 7.225983 7.652088 9.186861 8.652073 8.909714 9.596068 10.416814 9.643098 5.119114 5.001150 4.602194 4.658170 4.339602 0.000000 5.845564 2.423916 3.968984 7.243986 2.688072 7.376252 8.655387 8.271798 9.459929 9.585002 6.613151 5.075038 4.760770 3.460079 2.193004 3.928209 1.092930 3.451733 2.168575 8.016974 6.442212 8.752216 9.262338 8.596161 7.839522 9.134381 10.495931 10.269776 10.170602 7.093248 7.052827 4.771906 4.801627 2.518307 5.022490 0.000000 4.894280 3.975306 2.430500 8.525118 2.694017 9.039740 9.660191 10.377085 10.934095 11.391716 7.265534 6.049606 4.708399 3.460351 3.930898 2.191053 3.451964 1.092927 2.170863 9.326881 8.366620 9.469926 9.963535 10.868233 10.275558 10.857411 11.772964 12.326443 11.719942 7.385889 7.291067 6.206990 6.274950 5.024630 2.552528 4.334067 0.000000 C14H18N2O3 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 0 244.1613999999999 AuxInfo=1/0/N:10,8,9,15,16,17,18,12,6,7,11,14,19,13,4,5,1,2,3/E:(2,3)(4,5)(6,7)(9,10)(18,19)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:37O1O1O1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s6;s7;s8s9;s4;s11;s1s12;s13;s14;s14;s15;s16;s5s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0976719 0.1107684 0.1028261 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= 11325 NPrTT= 57744 LenC2= 9199 LenP2D= 29443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.92D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 214 214 214 214 214 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -877.754794040640 -877.848415584423 -0.093621543783 -875.881572886580 1.966842697843 -878.024666303542 -2.143093416962 -876.919698281717 1.104968021825 -878.206312446048 -1.286614164331 -878.234885669171 -0.028573223123 -878.243426243002 -0.008540573831 -878.243959552882 -0.000533309881 -878.244307075040 -0.000347522158 -878.244537485777 -0.000230410737 -878.244594526202 -0.000057040425 -878.244604704174 -0.000010177972 -878.244766923633 -0.000162219459 -878.244766494557 0.000000429075 -878.244767207980 -0.000000713423 -878.244767140247 0.000000067733 -878.244767287251 -0.000000147003 -878.244767308242 -0.000000020991 -878.244767309513 -0.000000001271 -878.244767309578 -0.000000000065 -878.244767309564 0.000000000014 -878.244767310 22 8.740234749608e+02 -4.694122377139e+03 1.618566995842e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 939524096 MDV= 610349431 LenX= 610349431 LenY= 610297914 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859130. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 1.00D+03 2.21D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 4.74D+02 4.22D+00. 111 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 1.45D+00 1.02D-01. 111 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 1.21D-03 5.03D-03. 69 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.43D-07 4.23D-05. 11 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.56D-11 8.90D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 4.04D-15 6.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 526 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.911 9.136 177.400 1.404 -5.401 104.118 450.523 13.844 425.500 2.522 -31.847 175.377 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2487S Sun Nov 5 12:56:25 2017 -18.81129 -18.81113 -18.77603 -14.22161 -13.99237 -10.01177 -9.99209 -9.95584 -9.95303 -9.95182 -9.95103 -9.94484 -9.92605 -9.92107 -9.92082 -9.91852 -9.89457 -9.89396 -9.89252 -1.12053 -0.97136 -0.96539 -0.84512 -0.83190 -0.76130 -0.73235 -0.72127 -0.70228 -0.68130 -0.66557 -0.60947 -0.59013 -0.56813 -0.56241 -0.54531 -0.51981 -0.49918 -0.49358 -0.47922 -0.46837 -0.46056 -0.43855 -0.43600 -0.43324 -0.43006 -0.41643 -0.40763 -0.40239 -0.39008 -0.38419 -0.37846 -0.36991 -0.36496 -0.35280 -0.34463 -0.34086 -0.33659 -0.32523 -0.31078 -0.30471 -0.28402 -0.28041 -0.27502 -0.27367 -0.27123 -0.26793 -0.26687 -0.24880 -0.22495 -0.16949 -0.15457 -0.10541 -0.07825 -0.02648 0.04256 0.07030 0.07552 0.07660 0.08306 0.08989 0.09761 0.10293 0.11459 0.12013 0.12128 0.12819 0.12863 0.13429 0.13687 0.14709 0.15392 0.15509 0.15953 0.16223 0.17182 0.17668 0.18298 0.19068 0.19271 0.19701 0.19922 0.20526 0.20976 0.22086 0.22564 0.23288 0.23519 0.24152 0.24656 0.25121 0.25943 0.26858 0.28361 0.29258 0.29504 0.29670 0.30114 0.30487 0.31143 0.31569 0.32400 0.33095 0.33688 0.34589 0.34800 0.35004 0.36080 0.36342 0.36719 0.37771 0.38342 0.39037 0.39832 0.40801 0.41983 0.42329 0.42941 0.44609 0.45362 0.46048 0.47096 0.47646 0.47884 0.48912 0.49995 0.50241 0.52514 0.53226 0.53600 0.55168 0.56238 0.57369 0.58761 0.60620 0.61911 0.64054 0.66043 0.66725 0.67689 0.70559 0.71575 0.72960 0.77458 0.78752 0.79788 0.80921 0.83281 0.83877 0.86568 0.86830 0.87967 0.89462 0.90689 0.91576 0.93571 0.94259 0.95446 0.98355 0.99907 1.00875 1.01557 1.02152 1.03790 1.05164 1.06954 1.08715 1.10713 1.12942 1.13406 1.13852 1.15619 1.16972 1.20001 1.20523 1.21580 1.24811 1.28571 1.32658 1.35900 1.39293 1.41825 1.44169 1.47900 1.53251 1.59095 1.65450 1.73319 22.27355 22.47398 22.48745 22.53494 22.54900 22.57406 22.58343 22.60656 22.64933 22.66274 22.66855 22.67346 22.69057 22.74223 31.33031 31.55338 41.43783 41.52158 41.54322 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 O O O N N 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 -0.205997 -0.201159 -0.198831 -0.075307 0.028274 -0.348745 -0.368826 -0.399132 -0.392060 -0.398236 -0.351592 -0.536973 0.121362 0.306883 -0.315731 -0.326324 -0.376915 -0.364910 0.383415 0.173732 0.197802 0.215296 0.170840 0.193474 0.204100 0.204433 0.194533 0.215741 0.190554 0.198886 0.231271 0.241439 0.256956 0.261902 0.289775 0.289117 0.290956 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 O O O N N C C C C C C C C C C C C C C -0.205997 -0.201159 -0.198831 -0.075307 0.028274 0.022788 0.017310 -0.001558 0.006905 0.008059 0.078564 -0.038578 0.121362 0.306883 -0.053829 -0.036549 -0.087798 -0.073955 0.383415 0.00000 1.93684777e+00 -3.15130971e-01 -1.75717032e-01 2.85910762e+02 9.13618438e+00 1.77400226e+02 1.40445450e+00 -5.40083304e+00 1.04117795e+02 -22.7605 -2.0257 -0.0005 0.0002 0.0003 3.2450 13.9405 23.3661 39.2048 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.2761 23.2799 39.1070 53.6699 65.5426 76.3650 99.7265 123.4552 172.0972 184.5956 227.0389 237.6578 245.5327 286.1333 304.5508 348.6164 384.9657 407.2711 436.3782 440.3940 446.1712 468.3099 490.0353 523.3648 549.6044 561.5284 623.1662 667.1948 668.6999 732.9423 735.2944 781.1167 790.9344 803.0279 817.0481 852.7899 855.3859 856.1822 881.5909 907.0151 957.2257 974.6231 993.0897 999.5971 1007.6101 1014.3212 1029.7554 1049.0933 1070.7874 1090.6432 1094.0168 1107.5860 1110.8940 1120.4538 1150.4172 1155.4943 1169.3232 1181.2387 1198.6076 1217.8480 1238.7625 1258.6411 1266.4073 1284.4583 1295.6077 1297.0086 1307.3597 1331.4138 1338.8544 1345.4922 1350.3372 1366.1235 1368.3051 1395.5445 1403.5192 1411.6129 1429.9005 1451.7339 1459.9097 1461.6003 1466.7381 1469.5436 1474.6278 1479.9207 1575.5499 1600.3213 1612.8320 2820.8937 2832.5932 2882.0546 2967.8357 2969.7326 2984.5737 2986.7226 3016.1331 3023.7241 3027.2674 3036.8779 3045.8606 3048.7849 3055.3470 3160.5120 3161.7743 3184.9868 3187.5712 3.7796 4.3044 5.1255 6.3282 4.6284 6.7271 3.0958 3.0065 4.8320 3.9571 2.2946 5.6639 2.8595 8.1979 2.0741 4.3839 1.8510 2.8640 3.6641 3.3785 3.0342 4.2208 8.5038 5.4404 1.8500 2.4251 7.1211 4.4179 6.6191 4.3955 3.2524 5.4691 1.6387 1.6866 3.6113 1.3902 1.5325 2.1876 1.4990 2.3599 1.3046 3.6669 1.3655 3.1164 2.6868 1.3800 1.9277 2.1842 1.8012 3.2011 2.0176 1.8438 1.5091 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