Gaussian 09 GINC-KIMIK2069 CBGUSER 000264836 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.14919999999995 0 1 AuxInfo=1/0/N:12,13,14,15,10,11,9,5,7,8,3,4,2,6,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:35O1C3C3C3CC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s1s2s5;s3;s4;s7s8;s3;s4;s5;s5;s7;s8;s5;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19448.inp" -scrdir="/scratch/" chk=000264836.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 000264836 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 4 4 5 5 5 5 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 3 4 6 7 10 8 11 6 12 13 16 9 14 9 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.2095 1.4046 1.4065 1.5024 1.4125 1.4955 1.4098 1.4964 1.5371 1.5305 1.5281 1.1188 1.399 1.4959 1.4009 1.496 1.0897 1.1001 1.0981 1.1004 1.0986 1.0989 1.1 1.0975 1.0964 1.0963 1.0949 1.0952 1.1003 1.0988 1.0975 1.0999 1.0997 1.0976 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 7 2 2 8 6 6 6 12 12 13 1 1 2 3 3 9 4 4 9 7 7 8 3 3 3 18 18 19 4 4 4 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 7 7 7 30 30 31 8 8 8 33 33 34 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 6 6 7 10 10 8 11 11 12 13 16 13 16 16 2 5 5 9 14 14 9 15 15 8 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 121.4956 119.5112 118.9932 118.9364 121.1043 119.9593 119.0771 120.6252 120.2976 108.1014 109.9144 109.1152 111.8292 108.7692 109.0653 122.5954 122.6346 114.7656 119.5503 120.9827 119.4667 119.4481 121.1679 119.384 121.4276 119.3197 119.2512 113.1385 111.3629 111.2571 107.7675 105.6066 107.3645 113.1703 111.0753 111.5727 107.6935 105.6966 107.292 111.5513 111.5222 110.9203 108.0078 107.178 107.4546 111.4868 111.6964 111.0139 107.7731 107.6117 107.0413 111.4616 112.5722 111.0574 107.0373 107.4527 106.9798 111.0817 112.5347 111.4671 106.9456 107.543 106.9909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 6 3 3 6 6 3 3 4 4 2 2 10 10 2 2 2 7 7 7 2 2 11 11 2 2 2 8 8 8 12 12 13 13 16 16 6 6 6 13 13 13 16 16 16 6 6 6 12 12 12 16 16 16 3 3 14 14 3 3 3 9 9 9 4 4 15 15 4 4 4 9 9 9 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 14 14 14 14 14 14 9 9 9 9 15 15 15 15 15 15 7 10 7 10 8 11 8 11 1 5 1 5 9 14 9 14 18 19 20 18 19 20 9 15 9 15 21 22 23 21 22 23 1 2 1 2 1 2 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 8 17 8 17 30 31 32 30 31 32 7 17 7 17 33 34 35 33 34 35 -2.9421 176.9849 176.9778 -3.0952 2.8044 -177.087 -177.116 2.9926 76.345 -102.9147 -103.7331 77.0073 1.227 -178.9778 -178.7009 1.0943 -14.689 106.8772 -133.3852 165.2373 -73.1965 46.5411 -0.9455 179.0699 178.9462 -1.0383 20.1655 -101.1147 139.2214 -159.7246 78.9952 -40.6687 -86.339 92.9203 35.9713 -144.7693 155.5259 -25.2148 60.506 -60.361 179.9074 -60.623 178.51 58.7784 178.8622 57.9952 -61.7364 -172.635 66.7225 -52.6652 -52.5621 -173.2046 67.4077 67.78 -52.8625 -172.2503 0.5775 -179.8708 -179.2208 0.3309 55.1551 175.4442 -64.626 -125.0496 -4.7605 115.1693 -0.7198 179.7282 179.265 -0.2869 65.3304 -174.7922 -54.5851 -114.6542 5.2232 125.4304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 210 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 8023 LenP2D= 26693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.95D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00144 0.00269 0.00360 0.00369 0.00657 0.00824 0.01034 0.01510 0.01514 0.01543 0.01754 0.01902 0.02002 0.02059 0.02087 0.02403 0.03771 0.04277 0.04616 0.05486 0.05536 0.05628 0.05694 0.05757 0.07002 0.07032 0.07136 0.07166 0.07178 0.07191 0.07293 0.07360 0.14751 0.15802 0.15976 0.15996 0.15999 0.15999 0.16000 0.16000 0.16001 0.16001 0.16004 0.16007 0.16016 0.16024 0.16044 0.16057 0.16086 0.16103 0.16261 0.16305 0.17701 0.22903 0.23610 0.24827 0.25000 0.25035 0.25048 0.25166 0.25418 0.27501 0.29185 0.29656 0.29820 0.31639 0.32104 0.32658 0.32809 0.32930 0.33512 0.33528 0.33632 0.33671 0.33684 0.33704 0.33771 0.33804 0.33813 0.33876 0.33933 0.33951 0.33968 0.34024 0.34092 0.34129 0.34178 0.34260 0.34841 0.36145 0.37583 0.41134 0.43334 0.44865 0.45414 0.48574 0.52086 0.84106 RFO step: Lambda=-7.29182887D-08. 1 2 3 0.00185183 0.00000217 0.00000000 0.00000196 0.00000004 0.00000004 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 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 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 2.38887 2.70085 2.69942 2.86290 2.69553 2.87381 2.69025 2.87857 2.91714 2.94609 2.91615 2.08940 2.66971 2.87003 2.67132 2.87051 2.07391 2.07672 2.09150 2.09233 2.08163 2.09414 2.08959 2.08838 2.08837 2.08811 2.08830 2.08960 2.08572 2.09279 2.08480 2.09112 2.09339 2.08475 2.09107 2.12091 2.08325 2.07903 2.07121 2.13961 2.07226 2.07918 2.12592 2.07713 1.86633 1.95319 1.89732 1.94051 1.87549 1.92809 2.12434 2.10170 2.05351 2.08147 2.11021 2.09150 2.07573 2.11429 2.09310 2.13721 2.07325 2.07264 1.97085 1.93668 1.93039 1.89494 1.86403 1.86229 1.96652 1.95125 1.92943 1.88440 1.86721 1.85985 1.92570 1.95010 1.91538 1.89450 1.89010 1.88662 1.93005 1.94737 1.92134 1.88661 1.89939 1.87753 1.95099 1.93855 1.94841 1.87969 1.85984 1.88251 1.95019 1.93671 1.95240 1.87701 1.86167 1.88190 -0.03871 3.11945 3.10287 -0.02216 0.03206 -3.06196 -3.10952 0.07965 1.04127 -2.00912 -2.10033 1.13245 0.01662 -3.12758 -3.14089 -0.00191 0.08252 2.21467 -2.00523 -3.04250 -0.91035 1.15294 -0.00326 -3.13293 3.09211 -0.03756 0.19108 -1.93496 2.27932 -2.90300 1.25415 -0.81475 -1.50680 1.54483 0.62210 -2.60945 2.75645 -0.47510 1.12040 -0.98896 -3.08141 -1.01645 -3.12581 1.06494 -3.12834 1.04549 -1.04695 -3.03300 1.14968 -0.93357 -0.94721 -3.04771 1.15223 1.13351 -0.96699 -3.05024 0.01184 3.13945 -3.12717 0.00044 1.09458 -3.08864 -0.98685 -2.04964 0.05032 2.15212 -0.01866 3.13692 3.11116 -0.01645 1.13115 -3.05728 -0.95480 -1.99840 0.09635 2.19883 0.00000 0.00003 0.00003 0.00003 0.00004 0.00000 0.00001 0.00002 0.00008 -0.00003 0.00002 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00009 0.00011 0.00005 -0.00009 0.00001 -0.00006 -0.00003 -0.00002 0.00003 0.00005 -0.00002 -0.00006 -0.00002 -0.00008 0.00001 -0.00005 -0.00001 -0.00006 0.00008 0.00006 0.00000 0.00001 -0.00001 -0.00003 0.00003 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 0.00004 0.00003 0.00002 -0.00003 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-0.00163 -0.00157 -0.00167 0.00009 0.00015 0.00017 0.00023 -0.00141 -0.00124 -0.00127 -0.00149 -0.00133 -0.00135 0.00020 0.00014 0.00009 0.00003 0.00233 0.00224 0.00225 0.00244 0.00235 0.00236 0.00003 -0.00001 0.00002 0.00006 0.00010 -0.00001 0.00001 0.00005 0.00021 -0.00010 0.00005 -0.00002 0.00000 0.00002 0.00002 0.00005 0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00002 0.00002 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00001 -0.00003 0.00007 -0.00012 0.00006 -0.00002 -0.00012 0.00015 -0.00005 -0.00003 0.00008 0.00009 -0.00011 -0.00007 0.00003 0.00008 -0.00001 -0.00003 -0.00001 0.00004 -0.00005 0.00012 -0.00008 0.00000 0.00004 -0.00004 0.00005 -0.00002 -0.00003 -0.00009 0.00006 0.00001 -0.00003 -0.00001 0.00007 -0.00006 0.00001 0.00004 -0.00004 0.00004 0.00001 0.00003 0.00004 0.00003 -0.00002 -0.00004 -0.00004 -0.00002 -0.00002 -0.00005 0.00001 0.00003 0.00006 0.00006 -0.00005 0.00002 -0.00001 0.00000 -0.00001 -0.00006 -0.00004 0.00007 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0.00019 -0.00018 0.00004 -0.00003 -0.00001 -0.00017 -0.00009 0.00023 -0.00005 0.00018 -0.00008 -0.00003 -0.00031 0.00033 0.00000 0.00005 -0.00005 -0.00001 0.00008 -0.00008 0.00003 -0.00003 0.00000 0.00015 -0.00006 0.00010 0.00001 -0.00005 -0.00017 -0.00007 0.00008 0.00008 -0.00013 0.00005 0.00000 -0.00006 -0.00002 0.00010 -0.00003 0.00006 -0.00007 -0.00001 0.00011 0.00006 -0.00010 -0.00007 0.00001 0.00018 0.00003 -0.00004 0.00000 -0.00014 -0.00005 -0.00003 -0.00004 0.00015 -0.00011 0.00003 -0.00001 0.00028 0.00068 0.00031 0.00072 -0.00004 -0.00006 -0.00008 -0.00009 -0.00141 -0.00127 -0.00137 -0.00124 -0.00029 -0.00029 -0.00067 -0.00068 -0.00113 -0.00104 -0.00124 -0.00072 -0.00064 -0.00083 -0.00018 -0.00001 -0.00017 0.00000 0.00280 0.00296 0.00286 0.00278 0.00295 0.00285 0.00191 0.00179 0.00168 0.00156 0.00167 0.00155 -0.00099 -0.00091 -0.00088 -0.00074 -0.00066 -0.00063 -0.00072 -0.00064 -0.00061 -0.00155 -0.00149 -0.00161 -0.00186 -0.00180 -0.00192 -0.00172 -0.00166 -0.00178 0.00007 0.00018 0.00008 0.00019 -0.00139 -0.00124 -0.00130 -0.00139 -0.00125 -0.00131 0.00017 0.00005 0.00000 -0.00011 0.00419 0.00400 0.00406 0.00435 0.00417 0.00423 2.38881 2.70095 2.69948 2.86286 2.69565 2.87374 2.69022 2.87860 2.91737 2.94604 2.91619 2.08933 2.66969 2.86998 2.67136 2.87051 2.07391 2.07670 2.09155 2.09238 2.08164 2.09418 2.08954 2.08837 2.08842 2.08812 2.08837 2.08963 2.08572 2.09280 2.08480 2.09117 2.09345 2.08477 2.09102 2.12088 2.08309 2.07922 2.07118 2.13980 2.07208 2.07921 2.12589 2.07712 1.86616 1.95310 1.89755 1.94046 1.87567 1.92801 2.12431 2.10139 2.05384 2.08147 2.11026 2.09145 2.07572 2.11437 2.09303 2.13725 2.07322 2.07264 1.97100 1.93663 1.93048 1.89496 1.86398 1.86212 1.96644 1.95133 1.92951 1.88427 1.86726 1.85984 1.92564 1.95008 1.91549 1.89448 1.89017 1.88655 1.93005 1.94749 1.92140 1.88650 1.89931 1.87753 1.95117 1.93859 1.94837 1.87969 1.85970 1.88246 1.95017 1.93667 1.95255 1.87690 1.86170 1.88189 -0.03843 3.12013 3.10318 -0.02144 0.03202 -3.06202 -3.10959 0.07956 1.03987 -2.01039 -2.10171 1.13122 0.01634 -3.12788 -3.14156 -0.00259 0.08139 2.21362 -2.00647 -3.04322 -0.91099 1.15210 -0.00343 -3.13294 3.09194 -0.03756 0.19387 -1.93200 2.28218 -2.90021 1.25710 -0.81191 -1.50490 1.54662 0.62377 -2.60790 2.75811 -0.47356 1.11941 -0.98987 -3.08229 -1.01719 -3.12646 1.06431 -3.12906 1.04485 -1.04756 -3.03455 1.14819 -0.93518 -0.94906 -3.04950 1.15031 1.13179 -0.96865 -3.05202 0.01191 3.13963 -3.12709 0.00063 1.09319 -3.08988 -0.98815 -2.05103 0.04908 2.15081 -0.01849 3.13697 3.11117 -0.01656 1.13534 -3.05327 -0.95074 -1.99405 0.10053 2.20306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000012 0.006486 0.001852 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.932261e-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 1 2 2 2 3 3 4 4 5 5 5 5 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 3 4 6 7 10 8 11 6 12 13 16 9 14 9 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.2641 1.4292 1.4285 1.515 1.4264 1.5208 1.4236 1.5233 1.5437 1.559 1.5432 1.1057 1.4128 1.5188 1.4136 1.519 1.0975 1.099 1.1068 1.1072 1.1016 1.1082 1.1058 1.1051 1.1051 1.105 1.1051 1.1058 1.1037 1.1075 1.1032 1.1066 1.1078 1.1032 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 2 2 7 2 2 8 6 6 6 12 12 13 1 1 2 3 3 9 4 4 9 7 7 8 3 3 3 18 18 19 4 4 4 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 7 7 7 30 30 31 8 8 8 33 33 34 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 6 6 7 10 10 8 11 11 12 13 16 13 16 16 2 5 5 9 14 14 9 15 15 8 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 121.5191 119.3614 119.1195 118.6713 122.5905 118.7316 119.128 121.8064 119.0106 106.9328 111.9094 108.7082 111.1833 107.4578 110.4715 121.7156 120.4187 117.6575 119.2595 120.9063 119.8341 118.9307 121.1397 119.926 122.4533 118.7885 118.7534 112.9213 110.9638 110.603 108.5723 106.8009 106.7016 112.6731 111.7983 110.5484 107.968 106.9834 106.5613 110.3346 111.7324 109.7435 108.5471 108.2949 108.0953 110.5839 111.5762 110.0849 108.0947 108.8268 107.5743 111.7834 111.0709 111.6356 107.6983 106.5607 107.8597 111.7379 110.9654 111.8642 107.5448 106.666 107.8252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 6 3 3 6 6 3 3 4 4 2 2 10 10 2 2 2 7 7 7 2 2 11 11 2 2 2 8 8 8 12 12 13 13 16 16 6 6 6 13 13 13 16 16 16 6 6 6 12 12 12 16 16 16 3 3 14 14 3 3 3 9 9 9 4 4 15 15 4 4 4 9 9 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 14 14 14 14 14 14 9 9 9 9 15 15 15 15 15 7 10 7 10 8 11 8 11 1 5 1 5 9 14 9 14 18 19 20 18 19 20 9 15 9 15 21 22 23 21 22 23 1 2 1 2 1 2 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 8 17 8 17 30 31 32 30 31 32 7 17 7 17 33 34 35 33 34 -2.2179 178.7312 177.7813 -1.2696 1.837 -175.4374 -178.1623 4.5634 59.6605 -115.1144 -120.3403 64.8849 0.9524 -179.1973 -179.9595 -0.1093 4.7279 126.891 -114.8914 -174.3224 -52.1593 66.0583 -0.1866 -179.5036 177.1648 -2.1522 10.948 -110.8648 130.5955 -166.3295 71.8577 -46.6819 -86.3335 88.5123 35.6435 -149.5107 157.9327 -27.2215 64.194 -56.6633 -176.5515 -58.2382 -179.0955 61.0163 -179.2406 59.9021 -59.986 -173.7782 65.8718 -53.4895 -54.2709 -174.6209 66.0179 64.9454 -55.4046 -174.7658 0.6784 179.8771 -179.1734 0.0252 62.7149 -176.9661 -56.5422 -117.4358 2.8833 123.3072 -1.0689 179.7322 178.2566 -0.9423 64.8102 -175.169 -54.7061 -114.5001 5.5207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:12,13,14,15,10,11,9,5,7,8,3,4,2,6,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:35O1C3C3C3CC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s1s2s5;s3;s4;s7s8;s3;s4;s5;s5;s7;s8;s5;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.382868 0.000000 3.169168 1.404617 0.000000 3.344923 1.406514 2.452648 0.000000 2.414715 2.560276 3.501538 3.269207 0.000000 1.209490 1.502443 2.511849 2.506827 1.537134 0.000000 4.491337 2.426485 1.412460 2.823760 4.695378 3.803135 0.000000 4.614692 2.427619 2.826332 1.409845 4.525325 3.798888 2.442072 0.000000 5.060166 2.782210 2.429309 2.427381 5.093540 4.283984 1.399044 1.400897 0.000000 3.245436 2.525819 1.495491 3.824239 3.811188 2.918240 2.518186 4.321534 3.798863 0.000000 3.579032 2.522298 3.820803 1.496430 3.346991 2.897985 4.319967 2.521042 3.801560 5.045082 0.000000 3.172759 3.340700 3.740545 4.349479 1.530528 2.483389 4.946880 5.420158 5.650107 3.536932 4.748336 0.000000 2.841931 3.787856 4.877979 4.272502 1.528147 2.509623 6.099835 5.628690 6.394808 5.122890 3.837897 2.533206 0.000000 5.620456 3.807890 2.531422 4.319396 5.894098 5.042337 1.495897 3.801167 2.500805 2.929475 5.815511 5.844859 7.346345 0.000000 5.823334 3.810440 4.322015 2.531552 5.616744 5.037422 3.800162 1.495984 2.501410 5.817034 2.939141 6.649996 6.533183 4.998712 0.000000 3.262904 2.604736 3.602062 2.908137 1.118759 2.177311 4.543917 4.019297 4.696345 4.235681 2.928611 2.167030 2.168811 5.807666 4.954286 0.000000 6.136090 3.871875 3.414741 3.412356 6.141742 5.373442 2.153580 2.154504 1.089716 4.669762 4.673299 6.649913 7.448274 2.691674 2.690627 5.674922 0.000000 2.496356 2.675187 2.177103 4.069844 3.397661 2.476485 3.442178 4.859411 4.595060 1.100128 5.047492 3.113952 4.501228 4.003979 6.334790 4.086873 5.550643 0.000000 3.995760 3.174346 2.153741 4.424389 3.998381 3.501852 2.929866 4.843761 4.225283 1.098058 5.647753 3.349242 5.383185 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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 1.13245 0.85918 0.97434 0.85166 1.31566 0.95810 1.12991 0.37991 0.33145 0.22028 1.17428 0.81367 0.75145 0.41764 0.89645 0.93153 0.80686 -0.05917 -0.05117 0.22228 1.17433 0.81377 0.75118 0.41528 0.90965 0.90688 0.79054 -0.06356 -0.02762 0.19101 1.17432 0.81378 0.74969 0.41862 0.91318 0.90335 0.79328 -0.05334 -0.04137 0.20182 1.17430 0.81406 0.72767 0.56402 0.88441 0.87119 0.88000 0.06762 0.03203 0.10897 1.17458 0.81353 0.78805 0.43825 0.94082 0.65298 0.88547 0.11844 0.21020 0.01583 1.17434 0.81386 0.75474 0.37054 0.91100 0.91327 0.78081 -0.23546 -0.08554 0.17546 1.17434 0.81387 0.75443 0.37046 0.91237 0.91399 0.77951 -0.23270 -0.08269 0.17452 1.17435 0.81390 0.75002 0.56260 0.92626 0.92349 0.78680 0.26848 0.28401 0.26084 1.17413 0.81425 0.72078 0.72859 0.93296 0.89999 0.92281 0.23295 0.18748 0.21910 1.17414 0.81425 0.72115 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1.523276 3.253045 2.970521 4.382814 2.539770 3.833838 5.165495 0.000000 3.187899 3.349073 3.893684 4.252104 1.559002 2.493049 5.081190 5.362961 5.678424 3.861750 4.602453 0.000000 2.883846 3.889635 5.022333 4.374864 1.543163 2.557744 6.271299 5.770359 6.553839 5.295707 3.926958 2.559398 0.000000 5.561639 3.860484 2.562563 4.379363 6.127635 5.103923 1.518755 3.855896 2.537190 2.937697 5.900696 6.074097 7.550438 0.000000 6.026406 3.863655 4.387441 2.563325 5.630628 5.101122 3.856637 1.519010 2.539318 5.907362 2.948470 6.557909 6.684900 5.071431 0.000000 3.293089 2.676971 3.837534 2.840699 1.105665 2.168030 4.794484 4.050961 4.851973 4.561095 2.680042 2.165002 2.190277 6.142396 4.932779 0.000000 6.191402 3.900249 3.439320 3.434190 6.258768 5.414791 2.166474 2.166854 1.097464 4.701523 4.704575 6.688011 7.623482 2.720181 2.722554 5.849304 0.000000 2.423879 2.726880 2.195946 4.151461 3.485707 2.525269 3.471160 4.938768 4.641885 1.098952 5.181699 3.196325 4.537631 4.028562 6.441371 4.199547 5.598975 0.000000 4.067548 3.351117 2.177617 4.570651 4.619537 3.811714 2.796276 4.888142 4.145520 1.106772 5.896243 4.076755 5.932213 2.784010 6.378709 5.032456 4.876826 1.790926 0.000000 3.516404 3.279973 2.173395 4.507264 4.955580 3.698288 2.885486 4.880209 4.204369 1.107213 5.774514 4.861877 6.052759 2.969514 6.362711 5.496614 4.967253 1.771164 1.776291 0.000000 3.234070 2.716264 4.133202 2.197136 2.712323 2.515502 4.916862 3.464532 4.628000 5.169751 1.101552 4.222252 3.044293 6.416216 4.028598 2.406834 5.586033 4.962664 5.984888 5.764449 0.000000 4.647111 3.262772 4.530270 2.191368 3.435812 3.602570 4.928663 2.950020 4.270046 5.805424 1.108171 4.674815 4.093333 6.423663 3.063441 2.564618 5.047642 5.810205 6.397882 6.537833 1.787345 0.000000 4.564807 3.358563 4.555106 2.173824 4.293568 3.850648 4.851779 2.760934 4.108097 5.879519 1.105762 5.680709 4.810071 6.332784 2.735326 3.770697 4.833581 5.975602 6.667624 6.343833 1.774176 1.774631 0.000000 3.014263 3.829678 4.196956 4.938662 2.202091 2.765317 5.498918 6.082904 6.285547 3.782997 5.337063 1.105125 2.797817 6.354997 7.368831 3.089737 7.313695 2.891381 4.020754 4.658418 4.827192 5.560081 6.364411 0.000000 3.551313 3.079611 3.302073 4.021726 2.219830 2.722891 4.335244 4.907349 5.006427 3.285439 4.690611 1.105119 3.529576 5.206487 6.166993 2.523864 5.950858 2.875684 3.286368 4.366812 4.552133 4.756548 5.762487 1.794307 0.000000 4.181905 4.287309 4.889429 4.993206 2.194388 3.464384 5.979783 6.068994 6.466089 4.906953 5.152614 1.104981 2.810941 6.964119 7.129175 2.494454 7.431317 4.265744 5.004945 5.930345 4.776123 5.006905 6.247231 1.791350 1.789088 0.000000 3.928884 4.752653 5.848913 5.156005 2.191271 3.515082 7.054362 6.497218 7.301386 6.093625 4.629886 2.766264 1.105083 8.310598 7.326305 2.571090 8.342611 5.321349 6.598988 6.929090 3.831988 4.555160 5.538925 3.074275 3.799023 2.564006 0.000000 3.162233 4.061241 5.351044 4.255153 2.204334 2.878232 6.512763 5.653268 6.610106 5.829923 3.474170 3.530270 1.105771 7.888616 6.389446 2.525869 7.656568 5.168833 6.577957 6.501853 2.462143 3.685417 4.187308 3.840042 4.392462 3.801490 1.789692 0.000000 2.594965 4.249872 5.216534 4.974483 2.183882 2.756830 6.569552 6.380318 7.032081 5.212149 4.683364 2.853180 1.103715 7.743676 7.412846 3.101124 8.125045 4.309243 5.891660 5.848278 3.741146 5.021883 5.501849 2.645899 3.853048 3.242546 1.796276 1.782675 0.000000 5.841833 4.245063 2.913726 4.909104 6.176993 5.339397 2.186646 4.509445 3.263618 2.946094 6.419048 5.846676 7.644936 1.107457 5.754051 6.218656 3.468533 3.975498 2.381938 3.165143 6.886230 6.830351 6.990466 6.100395 4.877517 6.660234 8.305853 8.121241 7.826874 0.000000 6.510513 4.630661 3.476514 4.869249 6.981197 5.989682 2.174514 4.038894 2.626158 4.029626 6.356886 6.997917 8.419218 1.103228 4.993766 6.870260 2.340686 5.115837 3.859773 4.016643 7.007520 6.821964 6.665413 7.362353 6.105895 7.838429 9.166498 8.686469 8.686406 1.785056 0.000000 5.523296 4.223200 2.870583 4.903342 6.504280 5.315504 2.184127 4.526072 3.295310 2.862245 6.391517 6.467636 7.828586 1.106572 5.776006 6.677359 3.523357 3.936976 2.843290 2.481354 6.787941 7.050144 6.768339 6.578528 5.687833 7.438065 8.663953 8.160316 7.877166 1.774701 1.786174 0.000000 6.145715 4.258329 4.901889 2.929338 6.000578 5.367850 4.484941 2.186547 3.247458 6.396571 2.971934 7.105235 6.872167 5.714193 1.107775 5.373955 3.445552 6.872147 7.006525 6.735957 3.964296 3.270496 2.356947 7.852179 6.839553 7.715579 7.579921 6.417872 7.554766 6.508926 5.649043 6.268050 0.000000 6.896996 4.631718 4.877175 3.474140 6.554986 5.984830 4.040656 2.173394 2.628436 6.361889 4.039142 7.345632 7.695335 4.995785 1.103201 5.860133 2.344542 7.032022 6.713416 6.753509 5.114977 4.108286 3.814909 8.154624 6.830364 7.916856 8.323010 7.455327 8.406813 5.689240 4.681256 5.752147 1.783543 0.000000 6.330176 4.221273 4.927424 2.864926 5.511239 5.286730 4.550638 2.187182 3.314241 6.429809 2.867585 6.442667 6.498381 5.812462 1.106546 4.651142 3.547293 6.856281 6.847804 7.023818 3.959551 2.574605 2.776266 7.356345 6.113163 6.856023 6.997766 6.187046 7.347640 6.354769 5.783345 6.600027 1.776151 1.785741 0.000000 0.7980212 0.4682004 0.3353786 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= 188 188 188 188 188 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 8004 LenP2D= 26501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.24D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 188 188 188 188 188 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -619.480243389253 -619.578886470544 -0.098643081292 -619.788099676117 -0.209213205573 -618.991226422924 0.796873253193 -619.771735081251 -0.780508658327 -619.868202683010 -0.096467601760 -619.868430427082 -0.000227744072 -619.868593546524 -0.000163119442 -619.868603790517 -0.000010243993 -619.868553600381 0.000050190136 -619.868553944790 -0.000000344409 -619.868553974251 -0.000000029461 -619.868554175199 -0.000000200948 -619.868554194648 -0.000000019449 -619.868554195267 -0.000000000619 -619.868554195441 -0.000000000174 -619.868554195454 -0.000000000013 -619.868554195 17 6.174073806381e+02 -3.482480468618e+03 1.224375474642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.54780249e-01 -8.72548032e-02 -1.01497595e+00 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032608199 0.010934405 0.068550364 -0.000859469 0.001472779 0.002763741 -0.001656215 0.001607295 0.001372197 -0.000465728 -0.000550621 -0.000985368 -0.001243163 -0.012216956 -0.003668883 -0.029475163 -0.013579044 -0.063310484 -0.003832934 0.001329316 -0.001209617 -0.004295414 -0.000584644 -0.001017340 -0.000688054 -0.000135458 -0.001284695 0.006771223 0.009377463 0.006910755 0.004468560 -0.009929181 0.003277807 0.000589989 0.007595972 -0.004555678 0.007688638 -0.000676358 0.003039389 -0.004048142 0.007968754 0.000009948 -0.004106004 -0.007952765 -0.001220712 0.002000264 0.005138099 0.005461790 -0.004430135 0.000109859 -0.001146054 0.000665736 -0.001198154 -0.001262556 0.000275233 0.005314352 -0.004327234 -0.002852684 0.002915349 0.000539306 0.002791283 0.001717965 0.000499154 0.001575576 -0.004218389 -0.005023811 -0.002506024 -0.002679567 -0.000093637 0.002331758 0.001686595 0.004790974 -0.003985299 0.003198722 -0.001472455 0.003016177 -0.002195959 -0.004948549 0.003419144 -0.000257685 -0.006167020 -0.002085172 -0.006245685 0.001458166 0.000306071 0.002208921 0.002275241 0.002207656 0.004805080 -0.001802503 -0.003325409 -0.002588181 -0.001130604 0.000215975 0.004208241 0.003668869 -0.000078484 -0.004924425 0.003091050 -0.003146547 0.002810591 -0.000644877 0.002148560 -0.004466683 -0.002436673 0.068550364 0.010855188 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -619.878891498808 -619.878913049766 -0.000021550958 -619.878912568552 0.000000481214 -619.878913156839 -0.000000588287 -619.878913172967 -0.000000016127 -619.878913179481 -0.000000006514 -619.878913179943 -0.000000000462 -619.878913179930 0.000000000013 -619.878913179935 -0.000000000005 -619.878913180 9 6.165722667075e+02 -3.453591233220e+03 1.210469031652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 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 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 -18.751019 -9.982369 -9.914543 -9.913584 -9.910259 -9.909522 -9.908920 -9.908635 -9.897028 -9.894637 -9.892892 -9.891122 -9.890661 -9.883822 -9.881204 -0.945283 -0.785737 -0.727547 -0.722729 -0.699234 -0.657367 -0.644855 -0.617794 -0.612826 -0.578629 -0.575606 -0.531101 -0.494957 -0.461727 -0.443386 -0.432615 -0.413434 -0.396583 -0.387410 -0.378754 -0.377458 -0.369407 -0.361072 -0.355665 -0.353887 -0.348141 -0.347810 -0.344315 -0.339232 -0.334862 -0.324083 -0.321416 -0.312702 -0.301180 -0.292947 -0.289405 -0.288519 -0.285169 -0.214360 -0.200676 -0.192266 -0.073692 -0.029097 -0.019726 0.072347 0.079582 0.093526 0.095059 0.099568 0.103609 0.112513 0.121107 0.126958 0.130609 0.135024 0.141859 0.143955 0.144540 0.156808 0.158342 0.160397 0.165801 0.170237 0.177892 0.180028 0.186548 0.196060 0.199450 0.209523 0.215999 0.216469 0.224555 0.236565 0.240586 0.249328 0.261597 0.267745 0.276324 0.282557 0.285213 0.287979 0.294489 0.297004 0.307409 0.318451 0.327411 0.331668 0.333660 0.356485 0.362602 0.376974 0.387823 0.393647 0.396964 0.399874 0.401889 0.416296 0.422593 0.424948 0.432372 0.438598 0.451876 0.456893 0.463772 0.471092 0.478290 0.502147 0.509803 0.528713 0.541415 0.558856 0.567983 0.589177 0.607725 0.622583 0.647304 0.660352 0.672039 0.748067 0.752841 0.771182 0.788944 0.809944 0.839554 0.866215 0.871404 0.884920 0.898889 0.934290 0.957242 0.959474 1.002958 1.010206 1.018476 1.027585 1.054743 1.060933 1.075043 1.085023 1.092504 1.095516 1.114172 1.136291 1.141720 1.162797 1.171510 1.177002 1.191246 1.207550 1.216557 1.237893 1.256562 1.267714 1.289928 1.301774 1.368863 1.393175 1.403144 1.431862 1.743827 22.324600 22.541670 22.568988 22.595241 22.609974 22.628477 22.647301 22.652961 22.655849 22.664177 22.667794 22.726914 22.735366 22.857556 41.573879 29.116524 15.954615 15.954770 15.954942 15.957665 15.954890 15.952641 15.954945 15.953511 15.955483 15.955832 15.956929 15.955789 15.955419 15.956892 2.624768 1.483108 1.443097 1.472959 1.509605 1.416262 1.348798 1.387572 1.478970 1.510195 1.508598 1.402803 1.492305 1.552814 1.118312 1.130033 1.196558 1.024389 0.987229 1.081132 1.250435 1.242177 1.338380 1.050097 1.463301 1.346889 1.011664 1.093851 1.140563 1.098150 1.251563 1.266940 1.372809 1.359401 1.412430 1.403577 1.254330 1.479337 1.274522 1.247503 2.267862 1.955267 1.452861 1.618191 1.087668 1.051309 1.422222 1.297043 1.159822 1.002016 1.031420 1.046017 1.038228 1.039888 0.974112 1.035513 0.995182 1.062726 1.178548 1.149670 1.135440 1.171340 1.124653 1.065959 1.124523 1.145317 1.223120 1.032214 1.163137 1.260231 1.158244 1.300731 1.149944 1.329794 1.124602 1.429214 1.419509 1.760492 1.614923 1.421674 1.831431 1.623127 1.621342 1.627480 1.837441 1.333351 1.565829 1.382045 1.458173 1.938767 1.977191 2.112410 2.110150 2.287962 2.293422 1.906254 2.003452 2.021341 1.939028 1.922891 1.829250 1.670307 2.450073 2.193516 2.158433 1.866637 2.712346 2.132887 1.707412 1.842239 2.419621 2.033692 1.792472 2.137508 2.963239 3.306003 2.085798 2.252549 2.181911 2.135000 2.497514 2.231887 2.419199 2.691395 2.957339 2.718739 3.100304 2.886510 2.830606 2.996084 2.945263 2.787490 2.575251 2.671380 3.024224 2.698415 2.689214 2.702243 2.804083 2.676158 2.753180 2.807239 2.613096 2.673183 2.792621 2.753853 2.629302 2.730595 2.856654 2.872143 2.859373 2.587274 2.788943 2.857471 2.745560 2.824363 2.797887 2.785616 2.956128 5.238242 57.414472 57.413228 57.415014 57.402102 57.394244 57.400344 57.395426 57.395467 57.393998 57.393275 57.391356 57.396755 57.396815 57.390843 105.841605 6.165722667075D+02 PT3979.900S Mon Mar 5 22:44:18 2018 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.152938 0.096178 0.138543 0.126681 -0.124275 -0.038145 0.426961 0.421909 -0.750757 -0.833054 -0.843873 -0.721329 -0.730525 -0.845811 -0.851682 0.233212 0.243444 0.262804 0.228296 0.228717 0.251243 0.237180 0.233832 0.229325 0.234573 0.226948 0.218371 0.221080 0.247085 0.224804 0.235782 0.231122 0.231354 0.236886 0.226059 0.00000 -9.90952 -9.90892 -9.90863 -9.89703 -9.89464 -9.89289 -9.89112 -9.89066 -9.88382 -9.88120 -0.94528 -0.78574 -0.72755 -0.72273 -0.69923 -0.65737 -0.64486 -0.61779 -0.61283 -0.57863 -0.57561 -0.53110 -0.49496 -0.46173 -0.44339 -0.43261 -0.41343 -0.39658 -0.38741 -0.37875 -0.37746 -0.36941 -0.36107 -0.35567 -0.35389 -0.34814 -0.34781 -0.34432 -0.33923 -0.33486 -0.32408 -0.32142 -0.31270 -0.30118 -0.29295 -0.28940 -0.28852 -0.28517 -0.21436 -0.20068 -0.19227 -0.07369 -0.02910 -0.01973 0.07235 0.07958 0.09353 0.09506 0.09957 0.10361 0.11251 0.12111 0.12696 0.13061 0.13502 0.14186 0.14396 0.14454 0.15681 0.15834 0.16040 0.16580 0.17024 0.17789 0.18003 0.18655 0.19606 0.19945 0.20952 0.21600 0.21647 0.22455 0.23656 0.24059 0.24933 0.26160 0.26774 0.27632 0.28256 0.28521 0.28798 0.29449 0.29700 0.30741 0.31845 0.32741 0.33167 0.33366 0.35648 0.36260 0.37697 0.38782 0.39365 0.39696 0.39987 0.40189 0.41630 0.42259 0.42495 0.43237 0.43860 0.45188 0.45689 0.46377 0.47109 0.47829 0.50215 0.50980 0.52871 0.54141 0.55886 0.56798 0.58918 0.60773 0.62258 0.64730 0.66035 0.67204 0.74807 0.75284 0.77118 0.78894 0.80994 0.83955 0.86621 0.87140 0.88492 0.89889 0.93429 0.95724 0.95947 1.00296 1.01021 1.01848 1.02759 1.05474 1.06093 1.07504 1.08502 1.09250 1.09552 1.11417 1.13629 1.14172 1.16280 1.17151 1.17700 1.19125 1.20755 1.21656 1.23789 1.25656 1.26771 1.28993 1.30177 1.36886 1.39318 1.40314 1.43186 1.74383 22.32460 22.54167 22.56899 22.59524 22.60997 22.62848 22.64730 22.65296 22.65585 22.66418 22.66779 22.72691 22.73537 22.85756 41.57388 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13255 0.85911 0.97586 0.87994 1.30816 0.97413 1.08076 0.40099 0.33704 0.25339 1.17434 0.81375 0.74768 0.46700 0.88502 0.91646 0.80528 -0.05533 -0.06024 0.22501 1.17440 0.81379 0.75049 0.46076 0.90144 0.89657 0.77394 -0.07897 -0.04165 0.20340 1.17438 0.81380 0.74870 0.45631 0.90644 0.89176 0.77987 -0.05582 -0.04903 0.20845 1.17433 0.81407 0.72622 0.58676 0.87774 0.87239 0.87094 0.06325 0.06860 0.10123 1.17468 0.81356 0.78612 0.47350 0.92542 0.67084 0.83972 0.08602 0.19878 0.02555 1.17439 0.81391 0.75364 0.39839 0.90252 0.90197 0.77788 -0.22981 -0.07884 0.18255 1.17438 0.81391 0.75317 0.39818 0.90509 0.90273 0.77622 -0.22239 -0.07818 0.18025 1.17438 0.81392 0.75076 0.56842 0.92317 0.91525 0.77881 0.26261 0.25731 0.26213 1.17417 0.81427 0.72061 0.73739 0.93559 0.88327 0.91783 0.23710 0.18394 0.20765 1.17418 0.81426 0.72028 0.74605 0.92320 0.88907 0.92071 0.22434 0.18658 0.23172 1.17426 0.81430 0.72408 0.70898 0.92084 0.87379 0.90426 0.22993 0.15192 0.20687 1.17425 0.81432 0.72452 0.69685 0.87227 0.91247 0.92195 0.16753 0.21662 0.20186 1.17419 0.81428 0.72223 0.73689 0.91276 0.89616 0.92223 0.22926 0.18759 0.23070 1.17419 0.81429 0.72205 0.73709 0.91514 0.89787 0.91804 0.23067 0.19248 0.22982 0.51783 0.23876 0.51809 0.24618 0.51172 0.22985 0.50965 0.27728 0.50717 0.25656 0.51406 0.23860 0.50819 0.26130 0.50909 0.26018 0.50908 0.26355 0.51107 0.25707 0.51015 0.26681 0.51061 0.27804 0.51115 0.27647 0.50683 0.24722 0.50815 0.26627 0.51262 0.25607 0.50838 0.26378 0.50792 0.26311 0.51242 0.25439 0.50902 0.26697 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.201927 0.081036 0.145823 0.125143 -0.155532 0.005811 0.403407 0.396628 -0.706765 -0.811819 -0.830388 -0.709224 -0.702634 -0.826279 -0.831632 0.243405 0.235727 0.258432 0.213078 0.236271 0.247334 0.230514 0.230729 0.227372 0.231861 0.223046 0.211348 0.212381 0.245951 0.225579 0.231310 0.227839 0.228972 0.233187 0.224014 0.00000 -5.82761507e-01 -2.81327677e-01 -1.04195456e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4812 -0.7151 -2.6484 3.1176 -88.5838 -83.4688 -98.2284 -1.7680 -5.5516 -0.2346 1.5099 6.6249 -8.1347 -1.7680 -5.5516 -0.2346 -33.5793 -14.9458 0.6583 -13.8922 -7.1728 -15.9625 -10.2333 -8.4577 5.6114 -3.9217 -2738.4818 -1612.3148 -414.7965 62.9023 -19.5204 65.1543 -72.7442 -34.3590 -70.5373 -732.7774 -560.0086 -327.3456 -25.7392 -2.3541 12.9356 0 -619.8789132 3.641E-9 2.086E-5 1.1225628,4.9254149,-6.0479778,-1.3145008,-4.1274659,-0.1744165 C01 [X(C14H20O1)] -0.5827615 -0.2813277 -1.0419546 @ 0.000021335 0.000003136 -0.000011064 -0.000020617 -0.000032560 0.000001913 0.000059397 0.000024736 0.000021525 -0.000004946 0.000002002 -0.000032118 0.000036433 0.000013376 -0.000120271 -0.000042713 0.000018243 0.000070277 -0.000042265 0.000014274 -0.000001414 -0.000003842 -0.000004861 0.000002131 0.000001489 0.000005330 0.000039299 0.000001268 -0.000030534 -0.000013224 -0.000008380 -0.000008874 0.000009496 0.000002982 -0.000035423 0.000031919 -0.000001864 -0.000005920 0.000027379 0.000003268 -0.000020341 -0.000011696 0.000011718 0.000001037 -0.000022431 0.000003049 0.000009215 0.000013980 -0.000008063 0.000005088 -0.000000603 0.000006519 0.000003877 -0.000002647 -0.000001861 0.000016605 0.000000117 0.000000521 0.000011181 0.000013417 0.000001582 -0.000000016 -0.000002393 0.000004282 -0.000006227 -0.000010133 -0.000005859 -0.000004640 -0.000005238 -0.000000688 0.000004597 0.000001162 -0.000011179 0.000007656 -0.000012046 0.000003856 -0.000000137 -0.000013774 0.000009098 -0.000011207 -0.000023641 0.000000642 -0.000014008 -0.000004089 0.000004254 0.000003219 -0.000009831 0.000004536 0.000019894 0.000012612 -0.000002784 0.000000956 0.000003389 0.000004264 0.000011199 0.000019731 -0.000018583 0.000000442 0.000022813 -0.000007638 0.000009056 -0.000012592 0.000000790 -0.000010370 0.000018044 184.14919999999995 AuxInfo=1/0/N:12,13,14,15,10,11,9,5,7,8,3,4,2,6,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:35O1C3C3C3CC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s1s2s5;s3;s4;s7s8;s3;s4;s5;s5;s7;s8;s5;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000264836 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:12,13,14,15,10,11,9,5,7,8,3,4,2,6,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:35O1C3C3C3CC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s1s2s5;s3;s4;s7s8;s3;s4;s5;s5;s7;s8;s5;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29955.inp" -scrdir="/scratch/" chk=000264836-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 000264836 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000240 0.000061 0.049634 0.013487 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.990921e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1006.6710188037 190 440 190 56 56 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 35 35 35 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 0 184.14919999999995 AuxInfo=1/0/N:12,13,14,15,10,11,9,5,7,8,3,4,2,6,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:35O1C3C3C3CC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s1s2s5;s3;s4;s7s8;s3;s4;s5;s5;s7;s8;s5;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.430389 0.000000 3.106604 1.429228 0.000000 3.511870 1.428469 2.493562 0.000000 2.440709 2.617108 3.669507 3.247124 0.000000 1.264136 1.514980 2.541885 2.538096 1.543683 0.000000 4.468090 2.456338 1.426414 2.860977 4.866095 3.843341 0.000000 4.755784 2.459056 2.868989 1.423616 4.560932 3.841897 2.477386 0.000000 5.111383 2.802798 2.449573 2.443766 5.197309 4.317424 1.412750 1.413603 0.000000 3.111047 2.587823 1.520757 3.900662 4.069035 2.991568 2.536313 4.389362 3.833452 0.000000 3.871592 2.579644 3.895645 1.523275 3.253045 2.970520 4.382814 2.539769 3.833838 5.165494 0.000000 3.187899 3.349074 3.893685 4.252105 1.559002 2.493049 5.081191 5.362961 5.678424 3.861751 4.602453 0.000000 2.883846 3.889635 5.022333 4.374864 1.543163 2.557745 6.271299 5.770359 6.553839 5.295707 3.926958 2.559399 0.000000 5.561639 3.860484 2.562562 4.379363 6.127635 5.103923 1.518755 3.855896 2.537190 2.937697 5.900696 6.074098 7.550438 0.000000 6.026406 3.863655 4.387441 2.563325 5.630628 5.101122 3.856636 1.519010 2.539318 5.907361 2.948470 6.557910 6.684901 5.071431 0.000000 3.293088 2.676971 3.837534 2.840699 1.105665 2.168030 4.794484 4.050961 4.851973 4.561095 2.680042 2.165002 2.190277 6.142396 4.932779 0.000000 6.191402 3.900249 3.439319 3.434191 6.258768 5.414790 2.166474 2.166854 1.097464 4.701523 4.704574 6.688012 7.623482 2.720182 2.722554 5.849304 0.000000 2.423879 2.726880 2.195946 4.151461 3.485707 2.525269 3.471161 4.938767 4.641885 1.098952 5.181699 3.196326 4.537631 4.028562 6.441371 4.199547 5.598976 0.000000 4.067549 3.351118 2.177617 4.570651 4.619537 3.811714 2.796276 4.888142 4.145520 1.106772 5.896243 4.076756 5.932214 2.784010 6.378709 5.032456 4.876826 1.790927 0.000000 3.516404 3.279973 2.173395 4.507264 4.955580 3.698288 2.885486 4.880208 4.204369 1.107213 5.774513 4.861878 6.052760 2.969514 6.362710 5.496614 4.967253 1.771164 1.776291 0.000000 3.234070 2.716264 4.133202 2.197136 2.712324 2.515502 4.916862 3.464531 4.627999 5.169751 1.101552 4.222252 3.044293 6.416216 4.028598 2.406834 5.586032 4.962664 5.984888 5.764449 0.000000 4.647111 3.262771 4.530269 2.191368 3.435812 3.602569 4.928663 2.950020 4.270046 5.805423 1.108171 4.674815 4.093333 6.423662 3.063441 2.564618 5.047642 5.810205 6.397882 6.537832 1.787344 0.000000 4.564808 3.358563 4.555106 2.173824 4.293569 3.850648 4.851779 2.760934 4.108098 5.879520 1.105763 5.680710 4.810072 6.332784 2.735327 3.770698 4.833581 5.975602 6.667624 6.343833 1.774176 1.774631 0.000000 3.014262 3.829678 4.196957 4.938662 2.202090 2.765317 5.498918 6.082903 6.285547 3.782997 5.337063 1.105125 2.797817 6.354997 7.368831 3.089736 7.313695 2.891381 4.020754 4.658418 4.827191 5.560080 6.364411 0.000000 3.551312 3.079612 3.302073 4.021727 2.219830 2.722892 4.335244 4.907348 5.006426 3.285439 4.690611 1.105119 3.529577 5.206487 6.166993 2.523864 5.950858 2.875684 3.286368 4.366812 4.552133 4.756548 5.762487 1.794307 0.000000 4.181904 4.287309 4.889429 4.993206 2.194387 3.464384 5.979784 6.068994 6.466089 4.906953 5.152614 1.104981 2.810941 6.964119 7.129175 2.494454 7.431318 4.265744 5.004946 5.930345 4.776123 5.006905 6.247231 1.791350 1.789089 0.000000 3.928883 4.752653 5.848913 5.156005 2.191271 3.515082 7.054362 6.497218 7.301387 6.093625 4.629886 2.766264 1.105083 8.310598 7.326306 2.571090 8.342611 5.321349 6.598989 6.929090 3.831989 4.555160 5.538926 3.074275 3.799023 2.564005 0.000000 3.162233 4.061242 5.351045 4.255153 2.204335 2.878232 6.512764 5.653268 6.610106 5.829924 3.474171 3.530271 1.105771 7.888617 6.389447 2.525870 7.656569 5.168833 6.577958 6.501853 2.462143 3.685417 4.187308 3.840042 4.392463 3.801490 1.789692 0.000000 2.594965 4.249872 5.216535 4.974483 2.183882 2.756830 6.569553 6.380317 7.032081 5.212149 4.683364 2.853181 1.103715 7.743676 7.412847 3.101124 8.125045 4.309243 5.891660 5.848278 3.741147 5.021884 5.501850 2.645898 3.853049 3.242546 1.796277 1.782675 0.000000 5.841833 4.245064 2.913726 4.909104 6.176993 5.339397 2.186646 4.509445 3.263618 2.946095 6.419048 5.846676 7.644936 1.107457 5.754051 6.218656 3.468534 3.975498 2.381938 3.165143 6.886230 6.830351 6.990467 6.100395 4.877516 6.660235 8.305853 8.121242 7.826874 0.000000 6.510513 4.630661 3.476514 4.869249 6.981196 5.989682 2.174514 4.038894 2.626157 4.029626 6.356886 6.997917 8.419219 1.103228 4.993765 6.870259 2.340685 5.115837 3.859773 4.016643 7.007520 6.821963 6.665413 7.362353 6.105895 7.838429 9.166498 8.686470 8.686406 1.785057 0.000000 5.523296 4.223200 2.870583 4.903342 6.504280 5.315504 2.184126 4.526071 3.295309 2.862245 6.391517 6.467637 7.828587 1.106571 5.776005 6.677359 3.523356 3.936976 2.843290 2.481355 6.787941 7.050144 6.768339 6.578528 5.687833 7.438065 8.663954 8.160317 7.877166 1.774700 1.786174 0.000000 6.145715 4.258329 4.901889 2.929338 6.000579 5.367850 4.484940 2.186548 3.247458 6.396571 2.971934 7.105236 6.872167 5.714193 1.107775 5.373955 3.445551 6.872147 7.006525 6.735957 3.964296 3.270496 2.356947 7.852179 6.839554 7.715580 7.579922 6.417872 7.554767 6.508926 5.649042 6.268049 0.000000 6.896996 4.631718 4.877174 3.474139 6.554986 5.984829 4.040655 2.173394 2.628436 6.361889 4.039141 7.345632 7.695334 4.995786 1.103200 5.860133 2.344542 7.032022 6.713416 6.753509 5.114976 4.108285 3.814909 8.154623 6.830364 7.916855 8.323010 7.455327 8.406813 5.689240 4.681255 5.752146 1.783543 0.000000 6.330176 4.221273 4.927423 2.864926 5.511239 5.286730 4.550638 2.187182 3.314241 6.429809 2.867585 6.442667 6.498381 5.812462 1.106547 4.651142 3.547293 6.856281 6.847804 7.023817 3.959550 2.574605 2.776266 7.356344 6.113163 6.856024 6.997766 6.187047 7.347640 6.354769 5.783344 6.600027 1.776151 1.785740 0.000000 C14H20O 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 0 184.14919999999995 AuxInfo=1/0/N:12,13,14,15,10,11,9,5,7,8,3,4,2,6,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:35O1C3C3C3CC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s1s2s5;s3;s4;s7s8;s3;s4;s5;s5;s7;s8;s5;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7980213 0.4682004 0.3353786 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= 8515 NPrTT= 42570 LenC2= 8004 LenP2D= 26501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.24D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 188 188 188 188 188 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -619.506765270282 -619.566781821585 -0.060016551303 -619.752574448627 -0.185792627042 -618.867351886784 0.885222561843 -619.787081713998 -0.919729827214 -619.876526718531 -0.089445004533 -619.878309500924 -0.001782782393 -619.878768627890 -0.000459126966 -619.878828651523 -0.000060023633 -619.878830462282 -0.000001810759 -619.878936375285 -0.000105913003 -619.878936620155 -0.000000244870 -619.878936703352 -0.000000083197 -619.878936966299 -0.000000262947 -619.878936988962 -0.000000022663 -619.878936990329 -0.000000001367 -619.878936990385 -0.000000000055 -619.878936990402 -0.000000000017 -619.878936990407 -0.000000000005 -619.878936990 19 6.165721390354e+02 -3.453591225928e+03 1.210469131099e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 939524096 MDV= 774764992 LenX= 774764992 LenY= 774728451 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123600. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.50D-15 1.00D-09 XBig12= 2.83D+02 8.55D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.50D-15 1.00D-09 XBig12= 8.38D+01 1.78D+00. 105 vectors produced by pass 2 Test12= 7.50D-15 1.00D-09 XBig12= 1.66D-01 4.84D-02. 105 vectors produced by pass 3 Test12= 7.50D-15 1.00D-09 XBig12= 3.43D-05 5.07D-04. 50 vectors produced by pass 4 Test12= 7.50D-15 1.00D-09 XBig12= 2.95D-09 5.55D-06. 3 vectors produced by pass 5 Test12= 7.50D-15 1.00D-09 XBig12= 1.60D-13 3.13D-08. 2 vectors produced by pass 6 Test12= 7.50D-15 1.00D-09 XBig12= 3.16D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 475 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.114 0.972 174.431 -7.483 1.984 106.004 305.668 -3.987 312.142 -31.611 16.726 192.885 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2295.500S Mon Mar 5 22:54:56 2018 -18.75100 -9.98236 -9.91455 -9.91358 -9.91026 -9.90953 -9.90892 -9.90864 -9.89703 -9.89464 -9.89289 -9.89112 -9.89066 -9.88383 -9.88120 -0.94528 -0.78574 -0.72755 -0.72273 -0.69923 -0.65737 -0.64486 -0.61779 -0.61282 -0.57863 -0.57561 -0.53110 -0.49496 -0.46173 -0.44339 -0.43262 -0.41344 -0.39658 -0.38741 -0.37875 -0.37746 -0.36941 -0.36107 -0.35566 -0.35388 -0.34814 -0.34781 -0.34431 -0.33923 -0.33486 -0.32408 -0.32142 -0.31270 -0.30118 -0.29295 -0.28940 -0.28852 -0.28517 -0.21435 -0.20067 -0.19226 -0.07369 -0.02909 -0.01972 0.07235 0.07958 0.09353 0.09505 0.09956 0.10361 0.11251 0.12111 0.12696 0.13060 0.13502 0.14186 0.14395 0.14454 0.15680 0.15834 0.16039 0.16581 0.17024 0.17790 0.18003 0.18655 0.19606 0.19945 0.20951 0.21600 0.21646 0.22457 0.23658 0.24061 0.24933 0.26159 0.26775 0.27632 0.28255 0.28521 0.28798 0.29448 0.29701 0.30741 0.31845 0.32739 0.33166 0.33363 0.35648 0.36261 0.37695 0.38782 0.39363 0.39694 0.39987 0.40188 0.41627 0.42263 0.42493 0.43241 0.43861 0.45187 0.45691 0.46375 0.47108 0.47832 0.50216 0.50986 0.52871 0.54140 0.55886 0.56799 0.58924 0.60773 0.62259 0.64732 0.66038 0.67204 0.74804 0.75292 0.77117 0.78896 0.80994 0.83956 0.86620 0.87141 0.88492 0.89888 0.93429 0.95724 0.95946 1.00297 1.01020 1.01847 1.02759 1.05474 1.06094 1.07503 1.08500 1.09250 1.09552 1.11418 1.13629 1.14170 1.16280 1.17151 1.17701 1.19125 1.20756 1.21656 1.23790 1.25655 1.26772 1.28993 1.30177 1.36887 1.39320 1.40314 1.43186 1.74383 22.32460 22.54167 22.56899 22.59524 22.60997 22.62848 22.64730 22.65296 22.65585 22.66418 22.66779 22.72691 22.73537 22.85755 41.57389 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.201987 0.081098 0.145748 0.124839 -0.155508 0.005874 0.403661 0.396704 -0.706741 -0.811909 -0.830423 -0.709156 -0.702688 -0.826325 -0.831673 0.243411 0.235712 0.258405 0.213106 0.236274 0.247342 0.230558 0.230759 0.227354 0.231840 0.223028 0.211355 0.212388 0.245962 0.225584 0.231315 0.227844 0.228983 0.233210 0.224056 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 O C C C C C C C C C C C C C C -0.201987 0.081098 0.145748 0.124839 0.087903 0.005874 0.403661 0.396704 -0.471029 -0.104124 -0.121764 -0.026934 -0.032984 -0.141582 -0.145423 0.00000 -5.52672904e-01 4.66733928e-01 9.90156767e-01 1.84114044e+02 9.71924972e-01 1.74430653e+02 -7.48298843e+00 1.98393325e+00 1.06003849e+02 -5.3973 -0.0011 -0.0008 0.0002 7.8226 12.4282 38.4866 57.2834 70.6024 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.3969 57.2407 70.5884 96.9789 119.1271 136.4691 140.0398 156.6939 169.0786 187.4211 192.7017 209.4384 233.2621 246.7503 272.5499 293.0124 303.6020 334.4546 339.9683 350.5181 386.5587 405.2256 435.6469 502.8089 518.1142 588.4720 591.6378 655.1522 676.6688 716.3693 765.6006 808.8140 844.0221 878.7724 884.7008 923.7763 959.9374 967.8833 994.6178 1013.6643 1020.7966 1025.6984 1035.3466 1051.2557 1053.1102 1081.4782 1085.2197 1097.1060 1114.0620 1174.0971 1231.4891 1244.4302 1289.5676 1305.2904 1337.0555 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1.0379 1.0411 1.0411 1.0339 1.0359 1.0840 1.0963 1.0966 1.0966 1.0949 1.0996 1.0999 1.0982 1.0984 1.1009 1.0982 1.0979 1.0911 1.0943 0.0030 0.0051 0.0097 0.0081 0.0144 0.0144 0.0185 0.0340 0.0190 0.0226 0.0351 0.0591 0.0378 0.1129 0.1215 0.1485 0.1519 0.1676 0.1951 0.2054 0.3373 0.2704 0.5375 0.6754 0.4800 0.6868 0.7144 0.8706 0.9366 1.2668 1.3392 1.8040 1.3548 1.2115 0.6056 0.5897 0.7634 1.0861 0.7707 0.9002 0.8706 0.9184 1.4272 1.0492 1.0996 1.4141 1.7932 1.3951 1.8549 1.6188 4.6594 1.2978 1.3747 3.6016 1.9058 6.6828 1.3475 1.8168 2.0355 1.4103 1.5974 1.4255 1.3943 2.6315 1.3691 1.3446 1.3196 1.4963 1.4634 1.3837 1.3689 1.4073 1.5081 1.4348 1.3845 1.4064 8.9224 12.3072 9.8588 5.3874 5.3917 5.4118 5.4356 5.4073 5.4314 5.8227 5.9678 5.9716 5.9879 5.9828 6.1223 6.1486 6.1460 6.1486 6.1670 6.1958 6.1969 6.2280 6.2889 1.3084 1.2831 0.9943 0.3698 0.2497 1.1387 3.7451 1.4168 0.1129 0.5731 0.5143 1.4690 0.5647 0.4342 1.7589 5.0179 0.0720 1.3672 0.3400 1.5263 0.9530 6.6247 0.0549 1.5000 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