Gaussian 09 GINC-KIMIK2031 CBGUSER 000092020 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.14859999999993 0 1 AuxInfo=1/0/N:15,16,11,12,13,14,5,6,9,10,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28OOC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s2s4;s7;s8s9;s5;s6s11;s9;s10;s13;s14s15;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3454.inp" -scrdir="/scratch/" chk=000092020.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000092020 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 16 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 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 9 9 10 11 11 12 13 13 14 14 15 15 16 7 27 8 28 4 5 7 6 8 11 17 18 12 19 20 9 10 10 13 14 12 21 22 15 23 16 24 16 25 26 1.3695 0.9705 1.3698 0.968 1.4032 1.5095 1.4038 1.5094 1.4038 1.497 1.097 1.097 1.4971 1.097 1.097 1.4042 1.4041 1.4122 1.4046 1.4047 1.3385 1.0864 1.0865 1.395 1.0865 1.395 1.0878 1.3914 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 4 4 5 3 3 6 3 3 3 11 11 17 4 4 4 12 12 19 1 1 3 2 2 4 7 7 10 8 8 9 5 5 12 6 6 11 9 9 15 10 10 16 13 13 16 14 14 15 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 27 28 5 7 7 6 8 8 11 17 18 17 18 18 12 19 20 19 20 20 3 9 9 4 10 10 10 13 13 9 14 14 12 21 21 11 22 22 15 23 23 16 24 24 16 25 25 15 26 26 109.821 112.5235 121.6252 119.4538 118.921 121.6219 119.4538 118.9243 114.9883 108.8397 108.8441 107.9063 107.9285 108.1391 114.9937 109.1804 109.1838 107.2054 107.2081 108.913 118.7928 119.8968 121.3105 118.7887 119.9028 121.3085 119.2317 121.4727 119.2956 119.2418 121.4783 119.2799 123.3908 117.4862 119.123 123.38 117.5027 119.1173 120.7048 122.4368 116.8499 120.7159 121.2384 118.0457 120.0078 120.0013 119.9905 119.996 119.9834 120.0206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 28 28 5 5 7 7 4 4 4 7 7 7 4 4 5 5 3 3 3 8 8 8 3 3 6 6 3 3 17 17 18 18 4 4 19 19 20 20 1 1 3 3 2 2 4 4 7 7 13 13 7 7 10 10 8 8 9 9 5 5 21 21 9 9 23 23 10 10 24 24 13 13 25 25 1 1 2 2 3 3 3 3 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 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 7 7 8 8 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 3 9 4 10 6 8 6 8 11 17 18 11 17 18 1 9 1 9 12 19 20 12 19 20 2 10 2 10 12 21 12 21 12 21 11 22 11 22 11 22 10 13 10 13 9 14 9 14 8 14 8 14 15 23 15 23 16 24 16 24 6 22 6 22 16 25 16 25 15 26 15 26 14 26 14 26 145.136 -34.845 0.1835 -179.8165 -0.0524 179.9739 179.9505 -0.0233 0.1289 121.2893 -121.0636 -179.8739 -58.7135 58.9336 -179.9665 0.0142 0.0362 -179.9831 -0.0484 120.4625 -120.5654 179.9255 -59.5637 59.4085 -179.9859 0.0141 0.0396 -179.9603 -0.1105 179.9047 -121.7785 58.2368 121.5798 -58.405 0.0703 -179.9256 -121.5187 58.4853 121.6658 -58.3302 179.985 -0.0147 0.0045 -179.9952 -179.9954 -0.0095 0.0045 179.9905 -0.0138 -180.0 179.986 -0.0003 179.9996 -1.0921 -0.0001 178.9081 -179.9807 0.0238 0.0052 -179.9903 0.012 -179.9921 179.9965 -0.0076 -0.0045 179.7572 -178.9718 0.79 -0.0099 -179.9375 179.9858 0.0582 0.0095 179.937 -179.7523 0.1753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6744 LenP2D= 23076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.02D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00157 0.01055 0.01269 0.01535 0.01548 0.01632 0.01706 0.01894 0.01948 0.02008 0.02011 0.02023 0.02049 0.02069 0.02090 0.02095 0.02170 0.02173 0.02179 0.02365 0.03870 0.04656 0.06526 0.06721 0.10381 0.10395 0.11195 0.11389 0.15530 0.15782 0.16000 0.16000 0.16004 0.16016 0.16131 0.16549 0.21996 0.22005 0.22542 0.22688 0.24012 0.24526 0.24529 0.24875 0.25041 0.25402 0.27883 0.30458 0.30993 0.32316 0.33088 0.33908 0.33956 0.34024 0.34031 0.35075 0.35194 0.35229 0.35248 0.35267 0.35407 0.38556 0.41195 0.41769 0.42117 0.42947 0.44415 0.45022 0.45791 0.46169 0.47068 0.48587 0.50975 0.51608 0.53319 0.53844 0.57638 RFO step: Lambda=-2.88820392D-08. 1 2 0.00096847 0.00000088 0.00000087 0.00000041 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 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 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 2.67378 1.86682 2.67085 1.86755 2.70898 2.87054 2.65042 2.88168 2.65527 2.85124 2.09789 2.09782 2.86063 2.10680 2.10712 2.71641 2.70543 2.73328 2.71180 2.70584 2.56025 2.07528 2.07445 2.63944 2.07682 2.63848 2.06604 2.70285 2.06993 2.06958 1.93826 1.93570 2.12901 2.08614 2.06804 2.12132 2.08280 2.07907 1.99693 1.90544 1.90558 1.91842 1.91845 1.80964 1.99799 1.91840 1.91924 1.88990 1.88892 1.84265 2.01881 2.13308 2.13129 2.13684 2.01484 2.13150 2.06388 2.15323 2.06607 2.07076 2.12716 2.08527 2.16443 2.03445 2.08431 2.15669 2.03114 2.09535 2.11383 2.10936 2.06000 2.10722 2.06210 2.11386 2.09792 2.09418 2.09109 2.09607 2.09821 2.08891 3.14031 -0.00157 -0.01416 3.12917 0.00186 -3.14048 -3.13949 0.00136 -0.00083 2.15706 -2.15887 3.14052 -0.98477 0.98249 3.14086 -0.00045 -0.00049 3.14138 -0.00179 2.12944 -2.13238 3.14054 -1.01141 1.00996 -3.14107 -0.00133 -0.00020 3.13953 -0.00016 3.14158 -2.15107 0.99066 2.15095 -0.99050 0.00083 -3.14093 -2.14586 0.99556 2.14787 -0.99390 3.14138 -0.00008 -0.00051 3.14121 3.14022 -0.00129 0.00037 -3.14115 0.00055 -3.14112 -3.14116 0.00035 3.14120 -0.00057 -0.00026 3.14116 3.14131 -0.00033 -0.00020 3.14135 0.00011 -3.14131 3.14155 0.00014 0.00001 -3.14154 -3.14141 0.00022 -0.00005 -3.14158 3.14159 0.00006 0.00014 -3.14151 -3.14149 0.00005 -0.00008 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00002 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 0.00000 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 0.00000 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 0.00000 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 -0.00010 0.00001 0.00007 0.00000 -0.00003 -0.00001 0.00010 0.00001 0.00007 0.00007 0.00002 -0.00005 0.00002 0.00000 -0.00002 -0.00005 -0.00008 0.00009 -0.00006 0.00000 0.00001 0.00000 0.00001 0.00005 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00017 0.00000 0.00004 0.00002 -0.00007 0.00000 -0.00001 0.00002 -0.00004 -0.00003 0.00004 -0.00005 0.00000 0.00008 -0.00001 0.00008 -0.00004 -0.00011 0.00003 0.00005 0.00001 0.00003 -0.00003 -0.00004 0.00004 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00018 -0.00021 0.00002 0.00005 -0.00007 0.00000 -0.00007 0.00007 -0.00002 -0.00003 0.00005 -0.00151 -0.00148 0.00208 0.00184 0.00006 0.00030 -0.00022 0.00002 -0.00125 -0.00136 -0.00126 -0.00097 -0.00108 -0.00098 0.00038 0.00035 0.00010 0.00007 0.00119 0.00110 0.00119 0.00095 0.00086 0.00095 -0.00044 -0.00018 -0.00020 0.00006 0.00121 0.00116 0.00132 0.00127 0.00124 0.00120 -0.00129 -0.00118 -0.00130 -0.00119 -0.00132 -0.00121 -0.00057 -0.00070 -0.00054 -0.00067 0.00022 0.00028 -0.00002 0.00004 0.00037 0.00031 0.00049 0.00044 -0.00029 -0.00068 -0.00042 -0.00081 -0.00018 -0.00018 -0.00012 -0.00012 0.00007 -0.00004 0.00012 0.00001 0.00009 -0.00008 0.00047 0.00030 -0.00021 -0.00011 -0.00022 -0.00011 0.00023 0.00013 0.00041 0.00030 -0.00010 -0.00002 -0.00004 0.00001 -0.00003 0.00005 -0.00003 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00003 0.00003 -0.00002 0.00004 0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00009 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00000 -0.00002 0.00003 -0.00003 0.00003 -0.00002 0.00000 0.00000 -0.00005 0.00001 0.00007 -0.00003 -0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00010 0.00008 0.00002 -0.00005 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00034 -0.00026 0.00136 0.00127 -0.00007 -0.00012 0.00000 -0.00006 -0.00001 -0.00007 -0.00009 -0.00008 -0.00013 -0.00015 0.00004 -0.00003 0.00010 0.00003 0.00010 0.00011 0.00004 0.00015 0.00016 0.00010 0.00003 0.00012 -0.00002 0.00007 0.00007 0.00012 0.00011 0.00016 0.00014 0.00019 -0.00005 -0.00011 -0.00005 -0.00011 -0.00006 -0.00012 -0.00002 -0.00001 0.00006 0.00007 0.00000 0.00002 -0.00009 -0.00007 0.00000 -0.00002 -0.00001 -0.00003 0.00004 -0.00005 0.00004 -0.00004 -0.00005 0.00003 -0.00003 0.00005 -0.00003 0.00003 -0.00008 -0.00002 0.00001 -0.00007 0.00009 0.00001 0.00008 0.00006 0.00000 -0.00003 -0.00007 -0.00005 0.00001 0.00003 -0.00020 -0.00001 0.00004 0.00000 -0.00007 0.00004 0.00008 0.00000 0.00006 0.00004 0.00003 -0.00004 0.00005 0.00003 -0.00003 0.00000 -0.00006 0.00010 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00006 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00007 -0.00006 0.00005 0.00002 -0.00007 -0.00001 0.00002 -0.00002 -0.00003 -0.00005 0.00008 -0.00008 0.00004 0.00006 -0.00001 0.00008 -0.00009 -0.00010 0.00010 0.00002 0.00000 0.00006 -0.00005 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00003 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00005 0.00008 -0.00013 0.00004 0.00000 -0.00004 -0.00001 -0.00006 0.00007 -0.00002 -0.00004 0.00006 -0.00185 -0.00175 0.00344 0.00311 -0.00001 0.00018 -0.00023 -0.00004 -0.00126 -0.00143 -0.00135 -0.00105 -0.00121 -0.00113 0.00042 0.00031 0.00021 0.00010 0.00129 0.00121 0.00123 0.00110 0.00102 0.00104 -0.00041 -0.00006 -0.00022 0.00012 0.00128 0.00128 0.00143 0.00143 0.00138 0.00139 -0.00134 -0.00129 -0.00135 -0.00130 -0.00138 -0.00133 -0.00059 -0.00071 -0.00048 -0.00060 0.00022 0.00030 -0.00011 -0.00003 0.00036 0.00029 0.00048 0.00041 -0.00026 -0.00073 -0.00038 -0.00085 -0.00024 -0.00014 -0.00016 -0.00007 0.00004 -0.00001 0.00003 -0.00002 0.00010 -0.00016 0.00056 0.00030 -0.00013 -0.00004 -0.00022 -0.00014 0.00016 0.00008 0.00042 0.00033 2.67358 1.86681 2.67088 1.86755 2.70892 2.87058 2.65049 2.88168 2.65533 2.85129 2.09792 2.09778 2.86067 2.10682 2.10709 2.71640 2.70537 2.73338 2.71177 2.70585 2.56026 2.07528 2.07446 2.63950 2.07684 2.63850 2.06605 2.70286 2.06993 2.06958 1.93833 1.93563 2.12906 2.08616 2.06796 2.12132 2.08282 2.07905 1.99690 1.90540 1.90565 1.91834 1.91849 1.80969 1.99798 1.91848 1.91915 1.88980 1.88902 1.84268 2.01881 2.13314 2.13123 2.13683 2.01486 2.13149 2.06392 2.15323 2.06604 2.07074 2.12720 2.08525 2.16441 2.03445 2.08432 2.15671 2.03112 2.09535 2.11388 2.10944 2.05987 2.10726 2.06210 2.11382 2.09791 2.09412 2.09116 2.09604 2.09817 2.08897 3.13845 -0.00331 -0.01072 3.13229 0.00185 -3.14030 -3.13972 0.00132 -0.00210 2.15563 -2.16021 3.13947 -0.98599 0.98136 3.14128 -0.00013 -0.00029 3.14148 -0.00050 2.13065 -2.13114 -3.14154 -1.01039 1.01100 -3.14148 -0.00139 -0.00042 3.13966 0.00112 -3.14033 -2.14965 0.99209 2.15234 -0.98911 -0.00051 3.14096 -2.14722 0.99426 2.14648 -0.99523 3.14079 -0.00079 -0.00099 3.14061 3.14044 -0.00100 0.00026 -3.14118 0.00092 -3.14083 -3.14068 0.00076 3.14095 -0.00130 -0.00064 3.14030 3.14107 -0.00047 -0.00036 3.14128 0.00015 -3.14132 3.14159 0.00012 0.00011 3.14148 -3.14085 0.00053 -0.00017 3.14156 3.14137 -0.00008 0.00030 -3.14143 -3.14107 0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000009 0.004395 0.000968 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.354779e-08 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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 9 9 10 11 11 12 13 13 14 14 15 15 16 7 27 8 28 4 5 7 6 8 11 17 18 12 19 20 9 10 10 13 14 12 21 22 15 23 16 24 16 25 26 1.4149 0.9879 1.4134 0.9883 1.4335 1.519 1.4025 1.5249 1.4051 1.5088 1.1102 1.1101 1.5138 1.1149 1.115 1.4375 1.4316 1.4464 1.435 1.4319 1.3548 1.0982 1.0978 1.3967 1.099 1.3962 1.0933 1.4303 1.0954 1.0952 -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 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 7 8 4 4 5 3 3 6 3 3 3 11 11 17 4 4 4 12 12 19 1 1 3 2 2 4 7 7 10 8 8 9 5 5 12 6 6 11 9 9 15 10 10 16 13 13 16 14 14 15 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 27 28 5 7 7 6 8 8 11 17 18 17 18 18 12 19 20 19 20 20 3 9 9 4 10 10 10 13 13 9 14 14 12 21 21 11 22 22 15 23 23 16 24 24 16 25 25 15 26 26 111.0541 110.9074 121.9831 119.5271 118.4898 121.5429 119.3354 119.1217 114.4156 109.1738 109.1816 109.9174 109.919 103.6846 114.4763 109.9163 109.9644 108.2832 108.2269 105.5763 115.6695 122.2168 122.1138 122.4319 115.4421 122.1259 118.2519 123.3711 118.377 118.6458 121.8773 119.4769 124.0126 116.5654 119.4221 123.5695 116.376 120.0546 121.1135 120.8572 118.0294 120.7351 118.1496 121.1154 120.2018 119.9877 119.8104 120.0957 120.2186 119.6857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 28 28 5 5 7 7 4 4 4 7 7 7 4 4 5 5 3 3 3 8 8 8 3 3 6 6 3 3 17 17 18 18 4 4 19 19 20 20 1 1 3 3 2 2 4 4 7 7 13 13 7 7 10 10 8 8 9 9 5 5 21 21 9 9 23 23 10 10 24 24 13 13 25 1 1 2 2 3 3 3 3 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 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 7 7 8 8 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 3 9 4 10 6 8 6 8 11 17 18 11 17 18 1 9 1 9 12 19 20 12 19 20 2 10 2 10 12 21 12 21 12 21 11 22 11 22 11 22 10 13 10 13 9 14 9 14 8 14 8 14 15 23 15 23 16 24 16 24 6 22 6 22 16 25 16 25 15 26 15 26 14 26 14 179.9263 -0.0899 -0.8113 179.2885 0.1066 -179.936 -179.8795 0.0778 -0.0477 123.5904 -123.6939 179.9386 -56.4233 56.2924 179.9583 -0.0256 -0.0284 179.9878 -0.1026 122.0079 -122.1762 -180.06 -57.9495 57.8664 -179.9699 -0.0763 -0.0115 179.8821 -0.0092 -180.001 -123.2475 56.7607 123.2406 -56.7512 0.0474 180.0377 -122.9489 57.0414 123.0636 -56.9461 179.9879 -0.0045 -0.0293 179.9783 179.9215 -0.0739 0.0209 -179.9745 0.0317 -179.9727 -179.9755 0.0201 179.9775 -0.0326 -0.0149 179.975 179.9838 -0.0188 -0.0116 179.9858 0.0062 -179.9837 179.9978 0.0078 0.0008 180.0029 -179.9893 0.0128 -0.0026 180.0008 180.0 0.0035 0.0082 -179.9953 -179.9939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:15,16,11,12,13,14,5,6,9,10,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28OOC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s2s4;s7;s8s9;s5;s6s11;s9;s10;s13;s14s15;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.522900 0.000000 2.387100 3.667342 0.000000 3.667092 2.387309 1.403200 0.000000 2.796051 4.930673 1.509460 2.543365 0.000000 4.930379 2.796143 2.543279 1.509407 2.986100 0.000000 1.369491 4.153530 1.403843 2.424253 2.509741 3.822461 0.000000 4.153230 1.369792 2.424253 1.403843 3.822536 2.509737 2.783800 0.000000 2.400870 3.683140 2.447704 2.823624 3.815057 4.332589 1.404166 2.429602 0.000000 3.682790 2.401127 2.823538 2.447604 4.332554 3.814938 2.429551 1.404079 1.412200 0.000000 4.286990 5.076627 2.535506 2.882207 1.497048 2.497607 3.826547 4.285890 4.983136 5.169238 0.000000 5.076504 4.287185 2.882248 2.535608 2.497659 1.497130 4.285930 3.826664 5.169404 4.983137 1.338500 0.000000 2.820119 4.831701 3.737268 4.228159 4.959005 5.736941 2.450301 3.709624 1.404589 2.430710 6.250075 6.541744 0.000000 4.831357 2.820488 4.228197 3.737348 5.737028 4.959104 3.709615 2.450400 2.430623 1.404714 6.541744 6.250274 2.786500 0.000000 4.215027 5.045137 4.880804 5.076875 6.217446 6.543027 3.724055 4.212121 2.433122 2.808114 7.416147 7.540754 1.395045 2.413041 0.000000 5.044931 4.215348 5.076971 4.880904 6.543155 6.217532 4.212208 3.724153 2.808114 2.433322 7.540772 7.416347 2.413228 1.394995 1.391400 0.000000 2.734705 5.576561 2.133358 3.248265 1.096970 3.737562 2.779845 4.430779 4.112766 4.790960 2.110530 3.190154 5.109973 6.166756 6.412701 6.861054 0.000000 2.738231 5.574899 2.133420 3.247032 1.096976 3.735767 2.781426 4.429720 4.113758 4.790794 2.110821 3.189337 5.111639 6.166576 6.413971 6.861566 1.776503 0.000000 5.575479 2.750443 3.247371 2.137716 3.730699 1.097029 4.432345 2.791031 4.797043 4.122649 3.180523 2.101548 6.173046 5.122437 6.869856 6.424195 4.623286 4.264316 0.000000 5.575592 2.748917 3.247956 2.137716 3.732328 1.096971 4.432342 2.789994 4.796364 4.121568 3.181318 2.101542 6.172179 5.120932 6.868605 6.422647 4.268619 4.623152 1.785201 0.000000 4.944506 6.138635 3.519498 3.968528 2.218702 3.475288 4.710689 5.372256 5.952369 6.230042 1.086385 2.094569 7.159662 7.611762 8.380173 8.576891 2.532767 2.534107 4.070622 4.071233 0.000000 6.138554 4.944887 3.968649 3.519754 3.475326 2.219026 5.372375 4.711002 6.230332 5.952544 2.094574 1.086463 7.611882 7.160068 8.577020 8.380555 4.081511 4.080986 2.523695 2.522787 2.395900 0.000000 2.541695 5.816687 4.133602 4.903155 5.113470 6.398941 2.734956 4.612645 2.188690 3.433581 6.523479 7.013596 1.086479 3.871696 2.120313 3.375164 5.128490 5.124846 6.891587 6.895449 7.329343 8.099198 0.000000 5.808780 2.519144 4.887585 4.114303 6.382846 5.091854 4.602430 2.715233 3.427380 2.177508 6.994507 6.502632 3.873879 1.087833 3.385058 2.134572 6.874632 6.873893 5.117780 5.116133 8.080092 7.307935 4.958479 0.000000 4.859591 6.107424 5.846225 6.136337 7.111352 7.613724 4.601652 5.298281 3.415582 3.894285 8.376177 8.571924 2.154357 3.397619 1.086176 2.150963 7.237379 7.238004 7.943377 7.942990 9.305890 9.619775 2.429074 4.276747 0.000000 6.107197 4.859495 6.136242 5.846053 7.613681 7.111138 5.298256 4.601441 3.894174 3.415528 8.571719 8.376104 3.397865 2.154026 2.151187 1.086061 7.935231 7.935407 7.248994 7.247529 9.619441 9.305992 4.263786 2.449303 2.477701 0.000000 0.970473 5.930690 3.135222 4.304170 3.651212 5.642343 1.928378 4.579479 2.498745 3.872478 5.129140 5.882492 2.478407 4.838657 3.824381 4.821817 3.414549 3.679302 6.326369 6.177253 5.782226 6.948688 1.961264 5.872937 4.325538 5.836304 0.000000 5.951515 0.967998 3.835994 2.439933 4.882425 2.278723 4.605567 1.956834 4.385459 3.227080 4.739082 3.755229 5.631029 3.782852 5.956881 5.176625 5.573162 5.570157 2.101835 2.102882 5.748530 4.252901 6.563993 3.461778 7.029458 5.825897 6.455739 0.000000 1.0182468 0.4367174 0.3069200 -9.90820 -9.90718 -9.90711 -9.90620 -9.90369 -9.90080 -9.89837 -9.89705 -9.89642 -9.89638 -9.89480 -0.98653 -0.98243 -0.80414 -0.77495 -0.73099 -0.70397 -0.69046 -0.67945 -0.63745 -0.60242 -0.57333 -0.55399 -0.54856 -0.51780 -0.49165 -0.47718 -0.45903 -0.42942 -0.41780 -0.41143 -0.40826 -0.39893 -0.38504 -0.38163 -0.36879 -0.36483 -0.35907 -0.34322 -0.32526 -0.31682 -0.31373 -0.30850 -0.29665 -0.29427 -0.27431 -0.25313 -0.23193 -0.22785 -0.20700 -0.16169 -0.06292 -0.03293 -0.00603 0.01529 0.03805 0.04265 0.06183 0.09463 0.10917 0.11744 0.12893 0.13409 0.14328 0.14741 0.15101 0.15991 0.17110 0.17982 0.18618 0.19110 0.19277 0.21394 0.22655 0.22929 0.23372 0.25146 0.25834 0.26442 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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 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13220 0.85955 0.94214 0.88378 1.20704 1.04109 1.24486 0.37008 0.27203 0.45480 1.13218 0.85958 0.94007 0.87849 1.14015 1.04713 1.31085 0.31807 0.26210 0.52306 1.17428 0.81375 0.74757 0.42616 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AuxInfo=1/0/N:15,16,11,12,13,14,5,6,9,10,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28OOC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s2s4;s7;s8s9;s5;s6s11;s9;s10;s13;s14s15;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.638883 0.000000 2.385022 3.765222 0.000000 3.711139 2.470216 1.433533 0.000000 2.740678 5.052037 1.519025 2.582487 0.000000 4.966375 2.908546 2.582163 1.524919 3.035875 0.000000 1.414905 4.225208 1.402540 2.450288 2.511385 3.858929 0.000000 4.226023 1.413351 2.450104 1.405108 3.857650 2.526905 2.813150 0.000000 2.497371 3.734333 2.485344 2.873348 3.856840 4.397960 1.437461 2.475286 0.000000 3.792151 2.405349 2.868994 2.482628 4.387471 3.864538 2.475204 1.431650 1.446388 0.000000 4.245289 5.202361 2.545329 2.906290 1.508813 2.528866 3.834052 4.311367 5.030627 5.221078 0.000000 5.070488 4.414047 2.906227 2.555330 2.529623 1.513778 4.308605 3.850928 5.229326 5.037773 1.354826 0.000000 2.981130 4.879729 3.811816 4.307872 5.038986 5.832078 2.528816 3.777320 1.435025 2.474729 6.335218 6.636250 0.000000 4.981706 2.795647 4.300826 3.795082 5.819120 5.028174 3.785585 2.503000 2.486058 1.431868 6.619748 6.328455 2.833043 0.000000 4.377108 5.063783 4.951269 5.148147 6.294334 6.629340 3.798629 4.276640 2.466088 2.845228 7.496365 7.628646 1.396733 2.449070 0.000000 5.216077 4.191870 5.150218 4.940898 6.625944 6.288748 4.294389 3.775570 2.857774 2.458283 7.620069 7.496041 2.450816 1.396224 1.430289 0.000000 2.641262 5.719162 2.155829 3.312684 1.110155 3.822751 2.775854 4.486865 4.148956 4.854738 2.156432 3.260553 5.177349 6.257231 6.481552 6.946388 0.000000 2.639141 5.720128 2.155903 3.313325 1.110120 3.822725 2.775077 4.487888 4.148548 4.855234 2.156426 3.260507 5.176420 6.257870 6.481030 6.946563 1.745832 0.000000 5.647007 2.849782 3.316006 2.174067 3.813878 1.114868 4.497213 2.817850 4.882369 4.181829 3.243595 2.143208 6.284923 5.192773 6.968193 6.498863 4.734597 4.394811 0.000000 5.649882 2.849162 3.317639 2.174814 3.814914 1.115041 4.499694 2.818130 4.884920 4.183376 3.243681 2.142602 6.287961 5.194034 6.970955 6.500827 4.396078 4.735434 1.775910 0.000000 4.887803 6.279055 3.535643 4.004366 2.228134 3.518393 4.721437 5.409468 6.004613 6.291507 1.098189 2.122112 7.249040 7.699959 8.466199 8.665422 2.566287 2.566238 4.144814 4.144597 0.000000 6.142050 5.070947 4.003811 3.543641 3.521146 2.230040 5.406264 4.737844 6.299346 6.011595 2.128457 1.097752 7.715272 7.240019 8.671968 8.463130 4.168066 4.167924 2.546224 2.544847 2.444089 0.000000 2.692338 5.876349 4.197697 4.979578 5.181049 6.490929 2.801210 4.679378 2.210180 3.482252 6.598866 7.101100 1.099005 3.931488 2.145078 3.434898 5.172510 5.170831 7.006849 7.010347 7.406317 8.197443 0.000000 5.929211 2.417294 4.916996 4.116893 6.421068 5.100369 4.646305 2.715411 3.466225 2.173165 7.021040 6.523902 3.926223 1.093301 3.449333 2.173113 6.929397 6.930482 5.121245 5.121546 8.118213 7.327398 5.024769 0.000000 5.037385 6.130450 5.927907 6.218512 7.199842 7.710573 4.688502 5.371998 3.457438 3.940564 8.468237 8.671052 2.163337 3.437170 1.095358 2.191626 7.314204 7.313420 8.052464 8.055480 9.403347 9.726190 2.460751 4.352192 0.000000 6.288416 4.835651 6.219614 5.915791 7.706321 7.191584 5.389560 4.664939 3.952893 3.452234 8.661055 8.465769 3.437530 2.165190 2.190122 1.095173 8.030684 8.030987 7.329936 7.331682 9.718197 9.397591 4.326737 2.512425 2.517201 0.000000 0.987881 6.094913 3.229647 4.439356 3.727306 5.795941 1.995533 4.708770 2.553154 3.983808 5.229800 6.015240 2.517633 4.966358 3.879237 4.930084 3.576214 3.574814 6.436938 6.439735 5.871232 7.096446 1.922869 5.996791 4.371169 5.949934 0.000000 6.081737 0.988263 3.955387 2.533283 5.031101 2.405714 4.698902 1.992766 4.461763 3.252677 4.890113 3.902000 5.709831 3.780155 6.002542 5.176067 5.746711 5.751415 2.207420 2.195598 5.915614 4.392862 6.655393 3.374760 7.079995 5.820000 6.655123 0.000000 0.9801194 0.4265844 0.2983189 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6733 LenP2D= 22930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.12D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -689.957205044351 -690.042656054465 -0.085451010114 -690.200625522418 -0.157969467953 -690.206795088686 -0.006169566268 -690.213985755667 -0.007190666981 -690.214846035360 -0.000860279693 -690.214913551050 -0.000067515690 -690.214925940098 -0.000012389048 -690.214926723643 -0.000000783546 -690.214825379620 0.000101344023 -690.214825938293 -0.000000558672 -690.214825724536 0.000000213757 -690.214826034314 -0.000000309778 -690.214826037403 -0.000000003089 -690.214826037767 -0.000000000364 -690.214826037893 -0.000000000126 -690.214826037886 0.000000000007 -690.214826037859 0.000000000028 -690.214826038 18 6.878318986328e+02 -3.695509538492e+03 1.274204434379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.27665598e-01 -8.70612037e-02 3.39958824e-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 8 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 -0.018293746 0.027121623 -0.004988983 0.028755368 -0.023393637 0.000184611 0.001703437 0.018550357 -0.002365578 0.003557124 -0.006500816 -0.001060985 -0.001421195 -0.002798708 -0.000130509 0.000258761 0.004964927 0.000079738 -0.020325481 -0.021075297 0.003223125 -0.029779687 0.013099935 -0.000454943 -0.000094821 0.006662613 -0.001054444 0.004456105 -0.017280528 0.000712856 0.001477999 0.005736420 0.000133961 -0.003581571 -0.005895860 -0.000007717 0.022915350 0.005327559 0.000191104 0.021318412 -0.010566013 0.000061708 -0.000330252 0.024314680 0.000848670 -0.000798454 -0.023972926 -0.000035462 0.001568154 0.009971953 0.002216436 0.001249689 0.009615178 -0.002046419 -0.000395145 -0.010341195 -0.006081944 -0.000388279 -0.010405887 0.006037884 -0.005924280 0.005372546 -0.000012331 -0.005513069 -0.005970755 -0.000009004 -0.002352373 0.007039468 -0.001591107 -0.005213290 -0.004100874 0.000032166 0.005142314 0.003876133 -0.000125602 0.005082988 -0.003674719 -0.000059499 0.012441269 0.010409029 0.006378309 -0.015515328 -0.006085203 -0.000076043 0.029779687 0.010328592 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -690.229887709652 -690.229902453721 -0.000014744068 -690.229902482328 -0.000000028607 -690.229902496696 -0.000000014368 -690.229902509355 -0.000000012659 -690.229902509660 -0.000000000304 -690.229902509742 -0.000000000082 -690.229902509752 -0.000000000010 -690.229902509726 0.000000000025 -690.229902510 9 6.867758705926e+02 -3.664081824456e+03 1.259150373517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.790719 -18.789801 -9.958118 -9.956965 -9.920661 -9.918427 -9.915918 -9.915338 -9.913501 -9.912336 -9.908631 -9.904029 -9.903095 -9.902102 -9.901220 -9.899585 -0.967829 -0.966020 -0.795006 -0.767580 -0.724284 -0.701544 -0.686247 -0.673682 -0.635741 -0.596901 -0.569886 -0.550462 -0.541196 -0.510023 -0.484844 -0.475642 -0.451609 -0.431358 -0.406925 -0.406562 -0.404607 -0.395629 -0.381129 -0.375809 -0.362151 -0.361707 -0.358209 -0.331658 -0.327149 -0.316834 -0.313345 -0.310478 -0.306684 -0.294862 -0.279876 -0.251794 -0.232166 -0.224637 -0.205219 -0.165070 -0.063452 -0.040031 -0.011550 0.008894 0.025514 0.030942 0.051536 0.093750 0.103669 0.114509 0.119914 0.127298 0.137315 0.139366 0.144514 0.150026 0.158425 0.171662 0.180148 0.184063 0.186170 0.203520 0.217646 0.220951 0.231466 0.246327 0.247779 0.258245 0.263579 0.269459 0.277308 0.283343 0.290925 0.302707 0.303078 0.311507 0.327972 0.342028 0.345137 0.347680 0.352162 0.362262 0.364037 0.367684 0.376375 0.377624 0.387356 0.398772 0.402515 0.407533 0.418067 0.423830 0.426039 0.433342 0.448594 0.451245 0.458611 0.479734 0.487717 0.491668 0.505095 0.515260 0.528273 0.551952 0.558706 0.571474 0.587722 0.598440 0.604446 0.613051 0.638754 0.646949 0.677691 0.684729 0.713547 0.720645 0.730855 0.783255 0.791982 0.817451 0.839193 0.859145 0.890268 0.911269 0.916204 0.935033 0.940424 0.944629 0.978730 0.984140 1.008210 1.018405 1.050813 1.064734 1.081104 1.113673 1.133735 1.140596 1.157032 1.174377 1.190718 1.212838 1.233843 1.249055 1.262642 1.273328 1.325219 1.337017 1.487308 1.534093 1.688647 1.770228 22.265523 22.461072 22.487839 22.574221 22.591093 22.605386 22.630351 22.655056 22.690515 22.721232 22.732171 22.773993 22.781407 22.833844 41.509116 41.538935 29.116935 29.116969 15.954407 15.954556 15.952992 15.956673 15.953732 15.952630 15.954582 15.953566 15.955781 15.955643 15.955962 15.954295 15.956807 15.956074 2.561491 2.571986 1.564685 1.469338 1.532194 1.701382 1.529323 1.660439 1.717912 1.541090 1.579128 1.563956 1.613370 1.656880 1.339324 1.388856 1.514235 1.512863 0.912839 1.296901 1.376316 1.464640 1.365353 1.005005 1.446169 1.493354 1.105691 1.625903 1.653719 1.583248 2.196568 1.419905 1.327594 1.676503 1.705093 1.709046 1.348043 1.166990 1.174536 1.714465 1.481315 1.452220 1.384992 1.732198 1.570895 1.605322 1.665298 1.172274 1.334553 1.262677 1.671221 1.491993 1.833235 1.304518 1.207902 1.645635 1.092769 1.644724 1.247189 1.441136 1.526699 1.663471 1.229389 1.693221 1.456320 1.730308 1.686033 1.185482 1.687642 1.288792 1.242763 1.222591 1.405386 1.353931 1.851771 1.321072 1.554015 1.856773 1.901031 1.311133 2.318005 1.777830 1.353258 1.790896 1.490325 1.671556 1.845837 2.196040 1.889535 1.628063 1.451584 2.598355 2.019672 2.132951 2.070884 1.538512 1.958616 2.064931 1.394477 2.287451 1.485327 2.197548 2.366353 2.271497 1.512855 2.659112 2.869303 2.131252 1.874926 2.126985 3.174657 2.093503 3.170382 2.521942 2.508703 2.868803 2.594507 2.370713 2.360070 2.948274 2.416260 2.382702 3.133160 2.560279 2.870806 2.716734 2.743740 2.982614 3.093135 2.883355 2.986877 2.951028 2.536788 2.710112 2.595606 2.597340 2.684810 2.898850 2.873024 2.680306 3.021222 3.136577 3.176037 3.012835 2.789776 2.744009 2.782540 2.848605 2.912949 2.924333 5.010563 5.101902 57.410774 57.403624 57.402931 57.399692 57.413186 57.412917 57.409865 57.395328 57.400275 57.403833 57.386269 57.401806 57.386465 57.386037 105.847219 105.843581 6.867758705926D+02 PT2281.700S 2017-06-19T11:04:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O 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 -0.407569 -0.411670 0.157607 0.155377 -0.523646 -0.583439 -0.166303 -0.113080 0.337262 0.299401 -0.205923 -0.251047 -0.436799 -0.416698 -0.266887 -0.245041 0.234963 0.244148 0.230940 0.230121 0.222084 0.219855 0.214858 0.278493 0.233126 0.235543 0.356329 0.377994 0.00000 -9.91843 -9.91592 -9.91534 -9.91350 -9.91234 -9.90863 -9.90403 -9.90310 -9.90210 -9.90122 -9.89958 -0.96783 -0.96602 -0.79501 -0.76758 -0.72428 -0.70154 -0.68625 -0.67368 -0.63574 -0.59690 -0.56989 -0.55046 -0.54120 -0.51002 -0.48484 -0.47564 -0.45161 -0.43136 -0.40693 -0.40656 -0.40461 -0.39563 -0.38113 -0.37581 -0.36215 -0.36171 -0.35821 -0.33166 -0.32715 -0.31683 -0.31334 -0.31048 -0.30668 -0.29486 -0.27988 -0.25179 -0.23217 -0.22464 -0.20522 -0.16507 -0.06345 -0.04003 -0.01155 0.00889 0.02551 0.03094 0.05154 0.09375 0.10367 0.11451 0.11991 0.12730 0.13731 0.13937 0.14451 0.15003 0.15842 0.17166 0.18015 0.18406 0.18617 0.20352 0.21765 0.22095 0.23147 0.24633 0.24778 0.25824 0.26358 0.26946 0.27731 0.28334 0.29092 0.30271 0.30308 0.31151 0.32797 0.34203 0.34514 0.34768 0.35216 0.36226 0.36404 0.36768 0.37638 0.37762 0.38736 0.39877 0.40251 0.40753 0.41807 0.42383 0.42604 0.43334 0.44859 0.45124 0.45861 0.47973 0.48772 0.49167 0.50509 0.51526 0.52827 0.55195 0.55871 0.57147 0.58772 0.59844 0.60445 0.61305 0.63875 0.64695 0.67769 0.68473 0.71355 0.72065 0.73086 0.78325 0.79198 0.81745 0.83919 0.85915 0.89027 0.91127 0.91620 0.93503 0.94042 0.94463 0.97873 0.98414 1.00821 1.01840 1.05081 1.06473 1.08110 1.11367 1.13373 1.14060 1.15703 1.17438 1.19072 1.21284 1.23384 1.24906 1.26264 1.27333 1.32522 1.33702 1.48731 1.53409 1.68865 1.77023 22.26552 22.46107 22.48784 22.57422 22.59109 22.60539 22.63035 22.65506 22.69051 22.72123 22.73217 22.77399 22.78141 22.83384 41.50912 41.53894 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79072 -18.78980 -9.95812 -9.95696 -9.92066 -9.91843 -9.91592 -9.91534 -9.91350 -9.91234 -9.90863 -9.90403 -9.90310 -9.90210 -9.90122 -9.89958 -0.96783 -0.96602 -0.79501 -0.76758 -0.72428 -0.70154 -0.68625 -0.67368 -0.63574 -0.59690 -0.56989 -0.55046 -0.54120 -0.51002 -0.48484 -0.47564 -0.45161 -0.43136 -0.40693 -0.40656 -0.40461 -0.39563 -0.38113 -0.37581 -0.36215 -0.36171 -0.35821 -0.33166 -0.32715 -0.31683 -0.31334 -0.31048 -0.30668 -0.29486 -0.27988 -0.25179 -0.23217 -0.22464 -0.20522 -0.16507 -0.06345 -0.04003 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6PZ 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85946 0.94611 0.90097 1.12659 1.01237 1.31738 0.32183 0.27065 0.53204 1.13229 0.85947 0.94558 0.89860 1.12601 1.01548 1.31664 0.33255 0.26954 0.53161 1.17431 0.81382 0.74623 0.43968 0.90412 0.90405 0.79686 -0.08094 -0.09381 0.23312 1.17428 0.81386 0.74029 0.43182 0.89246 0.90400 0.81572 -0.06898 -0.21185 0.25446 1.17419 0.81418 0.72274 0.67642 0.85997 0.91160 0.93261 0.07205 0.15716 0.20894 1.17421 0.81420 0.71854 0.70182 0.87540 0.90262 0.91689 0.10036 0.22044 0.16957 1.17436 0.81380 0.75918 0.38432 0.96098 0.74397 0.84659 0.26889 0.03971 0.21772 1.17436 0.81379 0.75963 0.39164 0.96511 0.74501 0.84049 0.24080 0.03983 0.21212 1.17428 0.81382 0.74581 0.45692 0.91097 0.91080 0.80610 -0.06054 -0.38914 0.22611 1.17429 0.81380 0.74935 0.46748 0.91801 0.90746 0.80259 -0.06901 -0.25148 0.22516 1.17444 0.81414 0.75090 0.51472 0.90743 0.92395 0.75221 0.09218 0.01759 0.25073 1.17442 0.81414 0.74867 0.51171 0.89391 0.92153 0.77373 0.10344 0.02896 0.26612 1.17435 0.81404 0.74721 0.54071 0.91750 0.92227 0.78146 0.04991 0.17353 0.27483 1.17437 0.81399 0.75330 0.55414 0.91097 0.95835 0.74420 0.05326 0.20929 0.23784 1.17441 0.81412 0.75343 0.53809 0.93397 0.91544 0.75534 0.11851 0.02174 0.24215 1.17440 0.81415 0.75285 0.53138 0.93853 0.91055 0.75950 0.10865 -0.00189 0.25079 0.50576 0.25178 0.50576 0.25169 0.50730 0.26524 0.50737 0.26694 0.51569 0.27003 0.51573 0.27116 0.51923 0.28989 0.51300 0.20415 0.51643 0.25629 0.51614 0.25335 0.48518 0.15891 0.48397 0.14248 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 O 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 -0.419690 -0.427751 0.162580 0.253936 -0.529876 -0.594056 -0.209525 -0.182767 0.404863 0.262356 -0.198298 -0.236638 -0.395801 -0.409726 -0.267210 -0.238907 0.242454 0.242549 0.227466 0.225695 0.214280 0.213104 0.190874 0.282847 0.227279 0.230508 0.355908 0.373545 0.00000 -2.04923500e-01 -9.08413940e-03 7.20582785e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5209 -0.0231 0.0183 0.5217 -80.1270 -82.7106 -98.6226 9.6760 0.1803 0.2382 7.0264 4.4428 -11.4692 9.6760 0.1803 0.2382 25.1550 0.6162 -5.2960 2.2144 0.5120 -1.4058 -1.9613 0.1329 -1.2002 0.2686 -3013.5733 -1243.2199 -119.3972 -7.7642 -1.4231 117.7951 -9.4472 -2.9117 -11.5427 -678.6896 -639.9996 -252.6202 -0.6943 1.3310 -0.0361 0 -690.2299025 4.609E-9 2.041E-5 5.2239658,3.3031189,-8.5270847,7.1938454,0.1340419,0.1771084 C01 [X(C14H12O2)] -0.2049235 -0.0090841 0.0072058 @ 0.000011223 -0.000083615 0.000011934 0.000007911 -0.000004379 0.000037983 -0.000012591 -0.000056404 -0.000000034 -0.000007294 0.000041842 0.000018829 0.000003785 0.000022787 -0.000004121 0.000003216 -0.000009043 0.000005463 0.000010643 0.000118617 -0.000006729 0.000013600 -0.000009676 -0.000019975 -0.000001235 0.000017178 0.000005119 -0.000015216 -0.000037546 -0.000009414 -0.000005715 0.000002891 0.000002504 -0.000004913 0.000004839 -0.000000220 -0.000024521 -0.000011783 0.000005566 0.000005374 0.000003926 0.000000885 0.000019473 -0.000001287 0.000005957 0.000006786 -0.000006017 -0.000005713 0.000001589 -0.000002433 0.000004004 -0.000000561 0.000002871 0.000001813 -0.000001210 -0.000000097 -0.000008380 0.000001338 0.000001201 -0.000006176 -0.000001663 0.000005344 0.000000276 -0.000002584 0.000000083 -0.000001026 0.000009268 0.000005533 -0.000005344 -0.000001767 -0.000003660 -0.000003798 -0.000001491 0.000002746 -0.000001695 -0.000001250 -0.000008579 0.000000969 -0.000005029 0.000001655 0.000004224 -0.000007165 0.000003005 -0.000032901 200.14859999999993 AuxInfo=1/0/N:15,16,11,12,13,14,5,6,9,10,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28OOC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s2s4;s7;s8s9;s5;s6s11;s9;s10;s13;s14s15;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000092020 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:15,16,11,12,13,14,5,6,9,10,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28OOC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s2s4;s7;s8s9;s5;s6s11;s9;s10;s13;s14s15;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24864.inp" -scrdir="/scratch/" chk=000092020-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 000092020 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 16 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 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000118 0.000020 0.021157 0.002922 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.648780e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1027.9256323032 184 432 184 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 28 28 28 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 0 200.14859999999993 AuxInfo=1/0/N:15,16,11,12,13,14,5,6,9,10,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28OOC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s2s4;s7;s8s9;s5;s6s11;s9;s10;s13;s14s15;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.638884 0.000000 2.385022 3.765223 0.000000 3.711139 2.470216 1.433533 0.000000 2.740678 5.052038 1.519025 2.582487 0.000000 4.966376 2.908547 2.582164 1.524920 3.035876 0.000000 1.414906 4.225208 1.402540 2.450287 2.511385 3.858929 0.000000 4.226023 1.413352 2.450104 1.405108 3.857650 2.526905 2.813150 0.000000 2.497372 3.734333 2.485345 2.873348 3.856841 4.397960 1.437461 2.475286 0.000000 3.792151 2.405350 2.868994 2.482628 4.387471 3.864539 2.475204 1.431650 1.446388 0.000000 4.245289 5.202361 2.545328 2.906290 1.508813 2.528865 3.834052 4.311367 5.030627 5.221078 0.000000 5.070488 4.414048 2.906227 2.555331 2.529623 1.513778 4.308604 3.850929 5.229327 5.037773 1.354825 0.000000 2.981130 4.879729 3.811816 4.307872 5.038985 5.832078 2.528815 3.777319 1.435024 2.474728 6.335218 6.636250 0.000000 4.981706 2.795647 4.300826 3.795082 5.819119 5.028175 3.785584 2.503000 2.486058 1.431867 6.619747 6.328455 2.833042 0.000000 4.377108 5.063783 4.951269 5.148147 6.294334 6.629341 3.798629 4.276641 2.466088 2.845227 7.496365 7.628647 1.396733 2.449070 0.000000 5.216078 4.191870 5.150218 4.940898 6.625944 6.288749 4.294389 3.775570 2.857773 2.458283 7.620069 7.496042 2.450816 1.396224 1.430289 0.000000 2.641262 5.719163 2.155829 3.312685 1.110155 3.822752 2.775854 4.486865 4.148956 4.854738 2.156433 3.260553 5.177348 6.257231 6.481552 6.946388 0.000000 2.639141 5.720129 2.155903 3.313325 1.110121 3.822726 2.775077 4.487889 4.148549 4.855234 2.156426 3.260508 5.176420 6.257870 6.481030 6.946563 1.745832 0.000000 5.647008 2.849783 3.316007 2.174067 3.813878 1.114868 4.497213 2.817851 4.882369 4.181830 3.243595 2.143209 6.284923 5.192773 6.968194 6.498864 4.734597 4.394811 0.000000 5.649882 2.849163 3.317639 2.174814 3.814915 1.115041 4.499694 2.818130 4.884920 4.183377 3.243681 2.142603 6.287961 5.194034 6.970956 6.500827 4.396079 4.735435 1.775911 0.000000 4.887803 6.279056 3.535643 4.004367 2.228134 3.518393 4.721437 5.409468 6.004614 6.291508 1.098190 2.122111 7.249040 7.699958 8.466200 8.665422 2.566287 2.566238 4.144815 4.144598 0.000000 6.142050 5.070947 4.003811 3.543641 3.521146 2.230040 5.406264 4.737844 6.299346 6.011596 2.128456 1.097752 7.715271 7.240018 8.671969 8.463130 4.168067 4.167925 2.546224 2.544848 2.444090 0.000000 2.692338 5.876349 4.197697 4.979577 5.181049 6.490929 2.801210 4.679378 2.210180 3.482252 6.598865 7.101100 1.099006 3.931488 2.145078 3.434898 5.172510 5.170831 7.006849 7.010347 7.406317 8.197443 0.000000 5.929211 2.417294 4.916996 4.116893 6.421068 5.100370 4.646305 2.715411 3.466224 2.173165 7.021040 6.523902 3.926223 1.093302 3.449333 2.173113 6.929397 6.930483 5.121245 5.121546 8.118213 7.327398 5.024768 0.000000 5.037386 6.130451 5.927908 6.218512 7.199842 7.710574 4.688502 5.371999 3.457438 3.940564 8.468237 8.671052 2.163338 3.437170 1.095358 2.191626 7.314204 7.313421 8.052464 8.055480 9.403348 9.726190 2.460752 4.352191 0.000000 6.288417 4.835650 6.219614 5.915791 7.706320 7.191584 5.389560 4.664938 3.952892 3.452234 8.661055 8.465770 3.437530 2.165190 2.190123 1.095173 8.030684 8.030987 7.329936 7.331681 9.718197 9.397591 4.326737 2.512424 2.517201 0.000000 0.987882 6.094913 3.229648 4.439356 3.727307 5.795942 1.995534 4.708770 2.553154 3.983808 5.229801 6.015241 2.517633 4.966358 3.879237 4.930084 3.576214 3.574815 6.436939 6.439736 5.871233 7.096447 1.922869 5.996791 4.371169 5.949934 0.000000 6.081738 0.988264 3.955387 2.533283 5.031101 2.405714 4.698902 1.992767 4.461763 3.252678 4.890113 3.902001 5.709831 3.780155 6.002543 5.176067 5.746712 5.751415 2.207420 2.195597 5.915614 4.392861 6.655393 3.374760 7.079996 5.820000 6.655123 0.000000 C14H12O2 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 0 200.14859999999993 AuxInfo=1/0/N:15,16,11,12,13,14,5,6,9,10,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28OOC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s2s4;s7;s8s9;s5;s6s11;s9;s10;s13;s14s15;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9801193 0.4265843 0.2983189 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= 7260 NPrTT= 37500 LenC2= 6733 LenP2D= 22930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.12D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -689.991744113876 -690.061880501133 -0.070136387257 -690.209938358136 -0.148057857004 -690.218872805507 -0.008934447371 -690.228735973593 -0.009863168086 -690.229867461786 -0.001131488192 -690.229949153611 -0.000081691826 -690.229962333672 -0.000013180060 -690.229963344202 -0.000001010530 -690.229900379667 0.000062964535 -690.229900805917 -0.000000426250 -690.229900635579 0.000000170338 -690.229900934181 -0.000000298602 -690.229900939276 -0.000000005095 -690.229900939583 -0.000000000306 -690.229900939686 -0.000000000104 -690.229900939705 -0.000000000019 -690.229900939719 -0.000000000014 -690.229900940 18 6.867758779516e+02 -3.664081765911e+03 1.259150354717e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022780. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.24D-15 1.15D-09 XBig12= 5.90D+02 1.66D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.24D-15 1.15D-09 XBig12= 1.43D+02 2.40D+00. 84 vectors produced by pass 2 Test12= 8.24D-15 1.15D-09 XBig12= 7.68D-01 8.92D-02. 84 vectors produced by pass 3 Test12= 8.24D-15 1.15D-09 XBig12= 2.07D-04 1.41D-03. 63 vectors produced by pass 4 Test12= 8.24D-15 1.15D-09 XBig12= 4.90D-08 2.28D-05. 11 vectors produced by pass 5 Test12= 8.24D-15 1.15D-09 XBig12= 8.06D-12 2.12D-07. 2 vectors produced by pass 6 Test12= 8.24D-15 1.15D-09 XBig12= 4.40D-15 7.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 412 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.003 -1.954 175.472 -0.036 0.012 68.045 443.373 1.064 411.646 -0.106 0.012 107.096 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1613.300S 2017-06-20T07:24:03.000+02:00 -18.79072 -18.78980 -9.95812 -9.95696 -9.92066 -9.91843 -9.91592 -9.91534 -9.91350 -9.91234 -9.90863 -9.90403 -9.90309 -9.90210 -9.90122 -9.89958 -0.96783 -0.96602 -0.79501 -0.76758 -0.72428 -0.70154 -0.68625 -0.67368 -0.63574 -0.59690 -0.56989 -0.55046 -0.54120 -0.51002 -0.48484 -0.47564 -0.45161 -0.43136 -0.40693 -0.40656 -0.40461 -0.39563 -0.38113 -0.37581 -0.36215 -0.36171 -0.35821 -0.33166 -0.32715 -0.31683 -0.31334 -0.31048 -0.30668 -0.29486 -0.27988 -0.25179 -0.23217 -0.22464 -0.20522 -0.16507 -0.06345 -0.04003 -0.01155 0.00889 0.02551 0.03094 0.05154 0.09375 0.10367 0.11451 0.11992 0.12730 0.13731 0.13937 0.14451 0.15003 0.15843 0.17166 0.18015 0.18406 0.18617 0.20352 0.21765 0.22095 0.23147 0.24633 0.24778 0.25825 0.26358 0.26946 0.27732 0.28335 0.29093 0.30270 0.30308 0.31151 0.32797 0.34203 0.34514 0.34768 0.35216 0.36226 0.36404 0.36769 0.37638 0.37762 0.38736 0.39877 0.40252 0.40753 0.41806 0.42383 0.42604 0.43334 0.44859 0.45125 0.45861 0.47974 0.48771 0.49167 0.50510 0.51526 0.52827 0.55195 0.55870 0.57147 0.58772 0.59844 0.60445 0.61305 0.63875 0.64695 0.67769 0.68473 0.71355 0.72065 0.73086 0.78325 0.79198 0.81745 0.83919 0.85915 0.89027 0.91127 0.91620 0.93503 0.94042 0.94463 0.97873 0.98414 1.00821 1.01840 1.05082 1.06473 1.08111 1.11367 1.13374 1.14060 1.15704 1.17438 1.19072 1.21284 1.23385 1.24905 1.26264 1.27333 1.32522 1.33702 1.48731 1.53409 1.68865 1.77023 22.26552 22.46107 22.48784 22.57422 22.59109 22.60539 22.63035 22.65506 22.69052 22.72123 22.73217 22.77399 22.78141 22.83384 41.50912 41.53894 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 O 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 -0.419692 -0.427753 0.162579 0.253930 -0.529869 -0.594049 -0.209513 -0.182760 0.404849 0.262352 -0.198302 -0.236643 -0.395795 -0.409726 -0.267209 -0.238907 0.242454 0.242549 0.227468 0.225693 0.214280 0.213104 0.190873 0.282848 0.227279 0.230509 0.355907 0.373544 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 O O C C C C C C C C C C C C C C -0.063786 -0.054208 0.162579 0.253930 -0.044866 -0.140888 -0.209513 -0.182760 0.404849 0.262352 0.015978 -0.023539 -0.204922 -0.126879 -0.039930 -0.008398 0.00000 2.04924135e-01 -8.79127653e-03 -7.70941028e-03 2.33003414e+02 -1.95434720e+00 1.75472261e+02 -3.58180050e-02 1.21189982e-02 6.80454761e+01 -12.8615 -11.7414 -0.0005 -0.0003 0.0005 7.9331 60.1180 76.3320 107.4313 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 60.0999 76.3246 107.4225 130.5225 171.1252 204.1666 220.4933 225.1919 281.2464 297.1363 327.6668 368.9057 378.8345 386.9136 425.8209 439.6857 467.7906 520.6666 562.8395 566.3274 619.7139 620.9970 651.8312 662.5209 684.2467 758.0364 758.4360 795.4944 829.4779 872.3543 883.0892 943.4160 946.2554 950.6353 958.8380 972.3185 986.9568 992.6914 1027.9475 1039.0475 1070.2995 1110.8657 1166.2566 1173.6346 1176.9740 1192.3420 1192.4618 1204.8893 1210.6788 1274.3251 1326.0828 1329.8708 1346.3891 1369.0643 1384.9891 1413.6761 1422.5016 1435.3140 1450.4432 1452.6157 1467.0215 1522.5854 1583.8220 1603.7425 1643.6383 1700.8294 2901.8412 2928.5721 2959.6374 2986.4034 3087.4312 3102.7500 3134.7315 3135.1469 3155.4446 3176.0527 3591.6871 3594.3181 3.7838 2.2102 2.7342 1.9581 4.7312 1.4714 4.7349 1.5555 5.3361 2.8772 5.4653 6.4625 2.4859 4.1885 5.9818 2.8067 9.4193 3.8310 6.1281 5.7940 3.1370 5.3192 5.6870 2.7744 1.4485 1.4561 6.8127 2.4018 4.6082 1.9697 4.8725 1.7900 2.5346 1.3765 1.6342 3.2965 1.5031 1.3391 2.5373 3.3066 4.8753 2.0895 1.4887 1.1174 1.1022 1.1042 1.4101 1.4436 1.0871 1.6333 3.1263 2.0747 1.9110 2.5951 1.8157 6.3278 2.4231 2.6911 1.6453 1.2911 2.0508 4.2398 8.1232 6.3853 7.4589 6.5833 1.0579 1.0982 1.0612 1.0962 1.0878 1.0838 1.0993 1.0883 1.0947 1.0974 1.0654 1.0655 0.0081 0.0076 0.0186 0.0197 0.0816 0.0361 0.1356 0.0465 0.2487 0.1497 0.3457 0.5182 0.2102 0.3694 0.6391 0.3197 1.2144 0.6119 1.1438 1.0949 0.7098 1.2086 1.4236 0.7175 0.3996 0.4930 2.3089 0.8955 1.8680 0.8831 2.2388 0.9386 1.3371 0.7329 0.8852 1.8362 0.8627 0.7775 1.5797 2.1033 3.2905 1.5192 1.1930 0.9068 0.8996 0.9249 1.1814 1.2348 0.9388 1.5627 3.2391 2.1619 2.0410 2.8658 2.0520 7.4508 2.8889 3.2665 2.0393 1.6052 2.6004 5.7910 12.0058 9.6761 11.8724 11.2205 5.2485 5.5492 5.4770 5.7600 6.1096 6.1474 6.3647 6.3026 6.4218 6.5220 8.0977 8.1099 0.6745 14.6807 0.2263 2.0836 5.8955 56.5395 1.0293 132.5490 0.2459 27.7531 21.1368 1.2203 0.0584 0.0325 0.2847 8.2972 0.2429 0.0429 5.1391 0.2677 32.0158 1.5155 2.3656 12.6879 27.6448 102.0402 25.4221 3.8241 37.4011 0.8886 0.9853 3.4744 22.8116 1.6575 0.9952 67.0885 0.0089 0.8181 30.4943 41.3153 1.1713 0.2432 193.6979 1.3461 13.0359 5.3884 102.9172 6.5690 0.2990 39.5414 44.8123 15.6860 0.0750 72.5881 26.4453 2.5984 27.4281 10.9648 24.3028 6.9946 0.6714 11.3665 9.2049 17.5242 0.5505 14.9515 42.0024 23.6917 16.9704 12.9698 19.4643 6.8511 74.8601 14.7580 23.2922 13.7710 40.8159 9.8469 8 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 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 0.08 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 -0.20 0.00 0.00 -0.24 0.00 0.00 -0.09 0.00 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