Gaussian 09 GINC-KIMIK2077 CBGUSER 000184807 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:16,8,6,7,14,15,4,5,12,13,3,10,11,9,1,2/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.1/rA:34O1OCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s9;s2s10;s10;s11;s12;s13s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1666.inp" -scrdir="/scratch/" chk=000184807.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 000184807 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 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 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 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 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 (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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 16 16 16 9 11 16 4 5 9 17 6 18 19 7 20 21 8 22 23 8 24 25 26 27 10 11 12 13 14 28 15 29 15 30 31 32 33 34 1.2129 1.3677 1.4467 1.542 1.5398 1.5308 1.1175 1.5338 1.1091 1.1086 1.534 1.1052 1.11 1.5351 1.1063 1.107 1.535 1.107 1.1064 1.1057 1.1074 1.491 1.401 1.415 1.4235 1.3852 1.0957 1.3814 1.089 1.4102 1.0869 1.0907 1.1 1.0924 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 11 4 4 4 5 5 9 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 8 8 24 6 6 6 7 7 26 1 1 3 9 9 11 2 2 10 10 10 14 11 11 15 12 12 15 13 13 14 2 2 2 32 32 33 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 5 9 17 9 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 3 10 10 11 12 12 10 13 13 14 28 28 15 29 29 15 30 30 14 31 31 32 33 34 33 34 34 121.0205 110.7758 108.8043 108.9251 109.8977 108.7225 109.6989 110.8356 109.5615 109.9455 109.8138 110.1514 106.4343 110.9639 110.1412 109.3438 109.9822 110.1183 106.1779 111.1661 109.7386 109.9602 109.936 109.8085 106.1056 111.3845 109.8964 109.6899 109.7789 109.8883 106.0633 111.2017 109.9894 109.7094 109.9912 109.6918 106.1296 121.9857 122.5103 115.491 125.8973 116.4781 117.5996 129.416 109.4226 121.1059 121.771 118.5246 119.7035 119.5847 118.4132 122.0012 119.7143 120.5867 119.6988 120.2228 120.1874 119.5898 110.3368 110.3771 101.5679 111.7773 111.1213 111.2241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 16 16 11 11 11 5 5 5 9 9 9 17 17 17 4 4 4 9 9 9 17 17 17 4 4 5 5 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 3 3 9 9 12 12 9 9 11 11 2 2 10 10 10 10 28 28 11 11 29 29 12 12 30 30 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 10 13 32 33 34 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 1 10 1 10 1 10 8 22 23 8 22 23 8 22 23 8 24 25 8 24 25 8 24 25 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 11 12 11 12 2 13 2 13 14 28 14 28 15 29 15 29 15 30 15 30 14 31 14 31 13 31 13 31 8.1981 -174.5363 59.4281 -64.6103 177.3412 56.4447 -64.896 178.4662 177.3567 56.016 -60.6219 -63.0935 175.5659 58.928 -56.1022 -178.1287 65.5581 -176.3645 61.609 -54.7042 63.5575 -58.4689 -174.7822 -79.0647 99.6585 42.385 -138.8918 161.8684 -19.4084 -56.23 -178.0595 65.5891 64.962 -56.8675 -173.2189 -178.1311 60.0395 -56.312 55.6315 -66.2526 177.5124 177.7506 55.8665 -60.3684 -65.5744 172.5415 56.3066 55.6211 177.7151 -65.9045 177.3355 -60.5705 55.8099 -66.2863 55.8077 172.1881 -55.3285 -177.4214 66.2074 66.6237 -55.4692 -171.8404 -177.0944 60.8127 -55.5585 -57.8244 120.3024 123.4598 -58.4134 -4.86 178.1522 177.032 0.0442 -177.9819 1.6586 0.306 179.9465 -177.9247 2.4063 -0.3918 179.9392 -0.3068 179.5341 -179.9432 -0.1023 0.3938 -179.581 -179.9494 0.0758 -0.053 179.922 -179.8953 0.0796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8119 LenP2D= 26935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.25D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00464 0.00490 0.00540 0.00580 0.01070 0.01242 0.01801 0.01819 0.01925 0.01957 0.02026 0.02079 0.02098 0.02137 0.02152 0.02217 0.03382 0.03665 0.03890 0.04010 0.04159 0.04678 0.04771 0.04816 0.04937 0.05250 0.05465 0.05568 0.05940 0.06439 0.08017 0.08076 0.08087 0.08114 0.08161 0.08389 0.08479 0.10144 0.10706 0.12033 0.12050 0.13803 0.15662 0.15872 0.15962 0.15996 0.15999 0.16098 0.16292 0.16572 0.17072 0.21067 0.21986 0.22006 0.23118 0.24420 0.24816 0.25704 0.27029 0.27257 0.27783 0.27925 0.28768 0.28921 0.29193 0.30183 0.31862 0.32518 0.32682 0.32755 0.32870 0.32907 0.32923 0.32989 0.33000 0.33065 0.33134 0.33491 0.33816 0.33960 0.34285 0.34734 0.34901 0.35169 0.35449 0.39125 0.39934 0.41086 0.43178 0.45560 0.46820 0.47717 0.50839 0.75962 0.89388 RFO step: Lambda=-2.91656512D-07. 1 2 0.00090612 0.00000080 0.00000109 0.00000085 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 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.40384 2.63223 2.77588 2.94702 2.94300 2.90596 2.09247 2.92111 2.09337 2.09417 2.92129 2.09486 2.09218 2.92208 2.09263 2.09801 2.92309 2.09780 2.09268 2.09220 2.09656 2.83026 2.71554 2.70438 2.68724 2.65207 2.06881 2.65184 2.06783 2.68078 2.06843 2.07017 2.08173 2.09309 2.08068 2.13762 1.92234 1.92180 1.90189 1.90832 1.88539 1.92378 1.94891 1.88503 1.92158 1.91925 1.92301 1.86376 1.94799 1.91542 1.88682 1.91987 1.92297 1.86883 1.94399 1.91224 1.91233 1.92478 1.90579 1.86291 1.94560 1.91203 1.91190 1.90588 1.92414 1.86239 1.93636 1.92460 1.90486 1.92429 1.90525 1.86699 2.07367 2.11603 2.09241 2.17774 2.04736 2.04703 2.22867 1.96138 2.09270 2.13738 2.06957 2.07484 2.11287 2.04888 2.12110 2.07983 2.09927 2.10398 2.09394 2.08848 2.10055 1.92753 1.93457 1.82514 1.90847 1.94564 1.92161 -0.38457 2.72496 1.47538 -0.64249 -2.71272 0.96191 -1.15037 3.10389 3.06781 0.95552 -1.07340 -1.10339 3.06751 1.03859 -0.96094 -3.09396 1.15658 -3.07491 1.07525 -0.95739 1.11448 -1.01854 -3.05119 -1.17415 1.91837 0.94015 -2.25051 3.01020 -0.18046 -0.97494 -3.10930 1.13557 1.11732 -1.01704 -3.05536 -3.11609 1.03273 -1.00559 0.97485 -1.13661 3.10925 3.10531 0.99385 -1.04347 -1.12155 3.05018 1.01286 0.96879 3.10589 -1.13127 3.09590 -1.05019 0.99584 -1.14554 0.99156 3.03759 -0.96926 -3.10654 1.13056 1.14579 -0.99149 -3.03758 -3.09660 1.04931 -0.99678 -0.49613 2.48137 2.69574 -0.60994 -0.27512 2.90068 3.03053 -0.07686 -2.92523 0.15906 0.06481 -3.13409 -3.07444 0.04006 0.03788 -3.13081 -0.01140 3.11505 -3.09552 0.03093 0.01765 3.13726 -3.09573 0.02389 -0.03102 3.13270 3.12576 0.00629 0.00019 0.00001 0.00014 0.00002 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00007 -0.00008 0.00007 0.00003 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00019 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 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 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00006 -0.00001 0.00007 -0.00004 0.00005 -0.00001 -0.00014 0.00013 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00006 0.00001 0.00006 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 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0.00016 -0.00012 -0.00003 -0.00006 -0.00013 0.00019 -0.00008 -0.00010 0.00018 -0.00024 -0.00002 0.00028 0.00015 -0.00002 -0.00016 -0.00071 -0.00143 -0.00204 -0.00206 -0.00203 0.00005 0.00002 0.00008 0.00014 0.00011 0.00016 0.00012 0.00010 0.00015 -0.00004 -0.00006 -0.00023 -0.00001 -0.00003 -0.00020 -0.00023 -0.00026 -0.00042 -0.00014 0.00036 -0.00007 0.00044 0.00008 0.00058 0.00003 0.00006 -0.00001 -0.00008 -0.00005 -0.00012 0.00023 0.00026 0.00019 -0.00001 -0.00001 0.00000 0.00007 0.00007 0.00007 0.00003 0.00003 0.00003 0.00001 -0.00001 0.00001 0.00004 0.00002 0.00005 -0.00003 -0.00005 -0.00003 0.00002 -0.00003 0.00000 0.00007 0.00003 0.00005 0.00001 -0.00003 -0.00001 -0.00044 0.00044 -0.00094 -0.00007 0.00051 0.00127 -0.00036 0.00040 -0.00072 -0.00059 0.00011 0.00024 0.00009 0.00024 -0.00057 -0.00042 -0.00045 -0.00029 -0.00058 -0.00042 0.00023 0.00006 0.00007 -0.00010 0.00028 0.00045 0.00012 0.00029 2.40414 2.63238 2.77626 2.94721 2.94297 2.90602 2.09250 2.92106 2.09329 2.09419 2.92136 2.09486 2.09219 2.92219 2.09262 2.09801 2.92312 2.09782 2.09269 2.09221 2.09656 2.82996 2.71549 2.70449 2.68730 2.65211 2.06884 2.65192 2.06784 2.68081 2.06844 2.07018 2.08168 2.09313 2.08072 2.13715 1.92241 1.92169 1.90170 1.90841 1.88539 1.92393 1.94884 1.88491 1.92137 1.91937 1.92319 1.86386 1.94793 1.91551 1.88691 1.91987 1.92279 1.86888 1.94400 1.91229 1.91239 1.92472 1.90572 1.86292 1.94561 1.91208 1.91190 1.90584 1.92414 1.86236 1.93638 1.92465 1.90483 1.92423 1.90525 1.86700 2.07340 2.11613 2.09261 2.17798 2.04725 2.04701 2.22850 1.96162 2.09262 2.13749 2.06955 2.07476 2.11303 2.04876 2.12107 2.07977 2.09914 2.10418 2.09386 2.08838 2.10073 1.92728 1.93455 1.82542 1.90862 1.94562 1.92146 -0.38527 2.72353 1.47333 -0.64455 -2.71475 0.96196 -1.15035 3.10396 3.06794 0.95563 -1.07324 -1.10326 3.06761 1.03874 -0.96097 -3.09402 1.15635 -3.07492 1.07522 -0.95759 1.11425 -1.01880 -3.05161 -1.17430 1.91874 0.94008 -2.25007 3.01028 -0.17987 -0.97491 -3.10923 1.13556 1.11724 -1.01709 -3.05548 -3.11587 1.03299 -1.00540 0.97484 -1.13662 3.10925 3.10538 0.99392 -1.04339 -1.12152 3.05020 1.01289 0.96880 3.10587 -1.13126 3.09594 -1.05017 0.99589 -1.14557 0.99150 3.03756 -0.96925 -3.10656 1.13056 1.14585 -0.99146 -3.03753 -3.09659 1.04928 -0.99679 -0.49657 2.48181 2.69480 -0.61000 -0.27461 2.90195 3.03017 -0.07645 -2.92595 0.15847 0.06492 -3.13385 -3.07436 0.04030 0.03731 -3.13122 -0.01185 3.11476 -3.09610 0.03051 0.01787 3.13732 -3.09566 0.02379 -0.03074 3.13315 3.12588 0.00659 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000031 0.004600 0.000906 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.535985e-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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 16 16 16 9 11 16 4 5 9 17 6 18 19 7 20 21 8 22 23 8 24 25 26 27 10 11 12 13 14 28 15 29 15 30 31 32 33 34 1.2721 1.3929 1.4689 1.5595 1.5574 1.5378 1.1073 1.5458 1.1078 1.1082 1.5459 1.1086 1.1071 1.5463 1.1074 1.1102 1.5468 1.1101 1.1074 1.1071 1.1095 1.4977 1.437 1.4311 1.422 1.4034 1.0948 1.4033 1.0943 1.4186 1.0946 1.0955 1.1016 1.1076 1.101 -DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 11 4 4 4 5 5 9 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 8 8 24 6 6 6 7 7 26 1 1 3 9 9 11 2 2 10 10 10 14 11 11 15 12 12 15 13 13 14 2 2 2 32 32 33 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 5 9 17 9 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 3 10 10 11 12 12 10 13 13 14 28 28 15 29 29 15 30 30 14 31 31 32 33 34 33 34 34 122.4766 110.1418 110.111 108.9705 109.3387 108.0247 110.2246 111.6644 108.0044 110.0985 109.9647 110.1805 106.7854 111.6116 109.7452 108.1069 110.0006 110.1779 107.0759 111.3822 109.5631 109.5685 110.2819 109.1937 106.7371 111.4748 109.5512 109.5439 109.1986 110.2454 106.7073 110.9451 110.2712 109.1404 110.2536 109.1629 106.9707 118.8126 121.2398 119.8863 124.7751 117.3051 117.286 127.6934 112.3788 119.903 122.4629 118.5778 118.8796 121.0588 117.3925 121.53 119.1657 120.2793 120.5493 119.974 119.6614 120.3526 110.4391 110.8425 104.5729 109.3472 111.4769 110.1004 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 16 16 11 11 11 5 5 5 9 9 9 17 17 17 4 4 4 9 9 9 17 17 17 4 4 5 5 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 3 3 9 9 12 12 9 9 11 11 2 2 10 10 10 10 28 28 11 11 29 29 12 12 30 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 11 11 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 10 13 32 33 34 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 1 10 1 10 1 10 8 22 23 8 22 23 8 22 23 8 24 25 8 24 25 8 24 25 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 11 12 11 12 2 13 2 13 14 28 14 28 15 29 15 29 15 30 15 30 14 31 14 31 13 31 13 -22.034 156.1289 84.5329 -36.812 -155.4275 55.1134 -65.9115 177.8395 175.7723 54.7474 -61.5015 -63.2194 175.7556 59.5067 -55.0575 -177.2709 66.2671 -176.1793 61.6073 -54.8547 63.855 -58.3583 -174.8203 -67.2741 109.9148 53.8664 -128.9448 172.4717 -10.3394 -55.8597 -178.1497 65.0633 64.018 -58.272 -175.059 -178.539 59.171 -57.616 55.8548 -65.1229 178.1472 177.9212 56.9435 -59.7864 -64.26 174.7623 58.0324 55.5075 177.9541 -64.8168 177.3819 -60.1715 57.0576 -65.6346 56.812 174.0411 -55.5346 -177.9914 64.7763 65.6488 -56.808 -174.0403 -177.4222 60.121 -57.1113 -28.4261 142.1723 154.4548 -34.9469 -15.7633 166.1965 173.6367 -4.4035 -167.6033 9.1134 3.7131 -179.5701 -176.1527 2.295 2.1704 -179.382 -0.653 178.4794 -177.3603 1.7721 1.011 179.7518 -177.372 1.3688 -1.7774 179.4906 179.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:16,8,6,7,14,15,4,5,12,13,3,10,11,9,1,2/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.1/rA:34O1OCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s9;s2s10;s10;s11;s12;s13s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.381175 0.000000 2.404509 4.288069 0.000000 3.122511 5.560223 1.541978 0.000000 2.868834 4.810737 1.539822 2.536372 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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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13244 0.85919 0.97196 0.85352 1.33876 1.04889 1.02172 0.42418 0.24535 0.27626 1.13226 0.85940 0.94326 0.88481 1.19587 0.99127 1.27069 0.36684 0.15426 0.44996 1.17429 0.81403 0.72484 0.57938 0.87158 0.88512 0.88376 0.02614 0.05613 0.10783 1.17428 0.81416 0.72293 0.63534 0.87633 0.90009 0.88686 0.09078 0.16444 0.15759 1.17427 0.81417 0.72084 0.63904 0.87187 0.87886 0.91661 0.09900 0.14104 0.18697 1.17428 0.81423 0.72258 0.62142 0.87048 0.88667 0.90768 0.09037 0.14355 0.17963 1.17428 0.81423 0.72262 0.61932 0.87286 0.90263 0.88897 0.09807 0.15917 0.16045 1.17428 0.81428 0.72376 0.61540 0.89179 0.87605 0.89557 0.14742 0.10193 0.15025 1.17454 0.81360 0.78785 0.39925 0.94422 0.79257 0.75864 0.10019 0.09093 0.12669 1.17423 0.81386 0.74770 0.38742 0.89258 0.91736 0.84475 -0.08184 -0.11758 0.19010 1.17441 0.81375 0.77335 0.34162 0.94266 0.78317 0.82419 0.02089 0.01077 0.16831 1.17436 0.81398 0.75379 0.52743 0.93445 0.90275 0.78928 0.12980 0.04829 0.23861 1.17434 0.81402 0.75162 0.54098 0.90681 0.92433 0.80396 0.16758 0.04638 0.23581 1.17434 0.81412 0.74927 0.52547 0.90275 0.93497 0.79775 0.00454 0.16861 0.22143 1.17440 0.81411 0.75667 0.51856 0.91935 0.92602 0.77303 0.10083 0.02385 0.20086 1.17432 0.81421 0.75150 0.69477 0.86200 0.79998 0.99044 0.12790 0.12694 0.20266 0.51113 0.24324 0.51147 0.26028 0.51936 0.28690 0.51708 0.29008 0.50937 0.25925 0.51529 0.27977 0.51454 0.28634 0.51487 0.28606 0.51540 0.27966 0.51599 0.28080 0.51388 0.28850 0.51866 0.26857 0.51337 0.22645 0.51948 0.24700 0.51841 0.24883 0.50796 0.22047 0.52068 0.26270 0.51609 0.25397 -1.4702 -1.1973 -1.3618 2.3344 -91.8483 -90.1602 -100.3388 -1.4147 -0.3824 -4.4360 2.2675 3.9556 -6.2230 -1.4147 -0.3824 -4.4360 25.1285 0.8565 29.6602 20.9444 -14.9569 6.4927 -2.9599 -1.9413 7.1367 2.7743 -3799.7503 -1171.5689 -410.3511 -8.5392 -62.8477 65.2899 55.3732 -19.5395 86.8986 -826.5213 -738.8231 -289.6730 43.9373 -5.0261 34.5254 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 0 200.14859999999993 AuxInfo=1/0/N:16,8,6,7,14,15,4,5,12,13,3,10,11,9,1,2/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.1/rA:34O1OCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s9;s2s10;s10;s11;s12;s13s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.117640 0.000000 2.422472 4.577716 0.000000 3.057108 5.687599 1.559495 0.000000 2.929273 5.092312 1.557367 2.555395 0.000000 4.459985 7.073142 2.569309 1.545786 2.984739 0.000000 4.372766 6.604939 2.566819 2.982329 1.545879 2.548287 0.000000 4.751236 7.408448 3.007000 2.554093 2.556020 1.546296 1.546831 0.000000 1.272057 3.161682 1.537770 2.538881 2.525127 3.918716 3.909071 4.397436 0.000000 2.416069 2.540257 2.627373 3.616635 3.752765 4.958646 5.058069 5.629672 1.497711 0.000000 3.029992 1.392916 3.939404 4.970432 4.820961 6.353344 6.237100 6.926137 2.600607 1.437000 0.000000 3.592059 3.780263 3.023933 3.712533 4.405175 4.873956 5.418393 5.825622 2.501523 1.431096 2.449188 0.000000 4.372138 2.338939 5.094911 6.020947 6.109116 7.376188 7.447948 8.100126 3.870317 2.474789 1.422026 2.803912 0.000000 4.780492 4.226349 4.424068 5.035242 5.778946 6.147092 6.767922 7.175601 3.807437 2.484688 2.845788 1.403417 2.443529 0.000000 5.088909 3.654655 5.294875 6.052560 6.513990 7.295404 7.681378 8.213240 4.341305 2.863108 2.459764 2.433618 1.403294 1.418606 0.000000 2.823697 1.468934 4.302384 5.529871 4.359767 6.783893 5.871596 6.814475 3.092861 3.095431 2.509045 4.481257 3.695939 5.236104 4.912397 0.000000 3.322238 4.870950 1.107289 2.186508 2.172249 2.829372 2.817506 3.392260 2.183601 2.687603 4.037431 2.658794 4.998591 3.968402 4.980473 4.742452 0.000000 2.732278 5.700881 2.174188 1.107762 2.816905 2.187678 3.386287 2.834219 2.710525 3.984299 5.182492 4.353716 6.322027 5.664526 6.526405 5.450816 3.085889 0.000000 3.427059 5.760386 2.201786 1.108190 3.520715 2.190766 3.991157 3.515514 2.798284 3.492583 4.848524 3.260348 5.697317 4.433995 5.532362 5.881752 2.522861 1.778836 0.000000 3.235392 4.715238 2.195630 3.518446 1.108554 3.989592 2.188812 3.515789 2.777283 3.727969 4.582859 4.494245 5.853955 5.774970 6.361896 3.853116 2.493595 3.826817 4.366838 0.000000 2.582617 5.085510 2.173217 2.820796 1.107132 3.393637 2.190022 2.841294 2.695600 4.109221 5.031861 4.971802 6.405055 6.350575 6.965396 4.216485 3.075537 2.629532 3.828904 1.781967 0.000000 5.119297 7.868362 3.524762 2.182217 3.988029 1.107371 3.511356 2.191899 4.714351 5.742062 7.126793 5.582335 8.101836 6.784130 7.960061 7.640256 3.837365 2.509258 2.518561 5.036636 4.217788 0.000000 5.060625 7.339753 2.851883 2.184408 3.401937 1.110218 2.830019 2.180002 4.273894 5.054345 6.483327 4.708706 7.376023 5.876933 7.128017 7.147035 2.662276 3.101561 2.510060 4.227898 4.079119 1.779594 0.000000 4.980704 6.869571 2.849793 3.400224 2.184183 2.830285 1.110107 2.180452 4.264876 5.156378 6.364664 5.293658 7.451134 6.550553 7.539586 6.247618 2.649439 4.073468 4.232914 2.502941 3.102572 3.841282 2.659551 0.000000 4.989765 7.139723 3.522171 3.985616 2.182072 3.510990 1.107399 2.191923 4.701375 5.889233 6.949904 6.383650 8.214177 7.729357 8.559144 6.216601 3.822846 4.209640 5.037302 2.519801 2.510477 4.356666 3.840645 1.779183 0.000000 5.856417 8.459686 4.011706 3.515067 3.516406 2.191592 2.191837 1.107144 5.458211 6.625862 7.946002 6.705254 9.081542 8.011327 9.116831 7.847672 4.218071 3.845878 4.357860 4.356625 3.852147 2.537276 2.500463 2.500681 2.536632 0.000000 4.617115 7.492698 3.414466 2.829379 2.831620 2.178741 2.179503 1.109453 4.565611 5.945394 7.156711 6.324584 8.407069 7.704887 8.648362 6.812883 4.071882 2.658592 3.836355 3.840470 2.667178 2.501104 3.091906 3.092453 2.501739 1.781490 0.000000 3.840329 4.695732 2.628429 3.044474 4.099943 4.009817 4.857427 5.092307 2.673577 2.178404 3.441137 1.094769 3.898369 2.156893 3.421789 5.192394 2.104681 3.870417 2.513358 4.376623 4.767215 4.684119 3.728510 4.663508 5.898881 5.890506 5.688332 0.000000 5.062921 2.476504 6.049455 7.012095 6.946645 8.395090 8.340503 9.052494 4.743129 3.448987 2.156703 3.897529 1.094251 3.446057 2.184638 3.891076 6.005634 7.232458 6.724733 6.606898 7.163524 9.124336 8.432604 8.376105 9.039258 10.052857 9.306484 4.992137 0.000000 5.692372 5.319776 5.038819 5.465023 6.445039 6.405764 7.257548 7.553785 4.664093 3.471398 3.940323 2.171804 3.437866 1.094565 2.188375 6.311394 4.448310 6.194283 4.739050 6.506299 7.095550 6.959455 5.990614 6.930890 8.266868 8.293490 8.168360 2.484265 4.358351 0.000000 6.153396 4.503888 6.363283 7.071206 7.593356 8.280896 8.729734 9.249079 5.434149 3.958497 3.447715 3.430350 2.165839 2.187039 1.095488 5.830494 5.994515 7.559121 6.480827 7.418461 8.060196 8.909191 8.056122 8.536605 9.614680 10.126840 9.708745 4.330632 2.517829 2.528531 0.000000 2.153789 2.121669 4.050773 5.077353 4.035099 6.353881 5.558212 6.339112 2.845312 3.288582 2.997221 4.718357 4.299170 5.633187 5.454139 1.101605 4.725374 4.799844 5.502129 3.753302 3.639660 7.124647 6.873272 6.111612 5.879364 7.403266 6.180723 5.298689 4.582414 6.691570 6.424009 0.000000 2.957141 2.131283 3.777508 5.181436 3.685867 6.281593 5.121350 6.222198 2.871066 2.939672 2.705873 4.216464 3.920218 5.075994 4.954102 1.107618 4.069038 5.272167 5.623257 2.994151 3.758876 7.230316 6.539690 5.381630 5.446852 7.196842 6.351947 4.810283 4.286472 6.093769 5.912762 1.802445 0.000000 3.846257 2.045475 5.360197 6.605848 5.270644 7.827058 6.741185 7.759747 4.192294 4.120720 3.318659 5.466617 4.273581 6.089547 5.583615 1.101048 5.772590 6.488463 6.980641 4.654701 5.074678 8.692686 8.193510 7.115200 6.966376 8.771308 7.719767 6.230768 4.202942 7.169735 6.394760 1.820440 1.810347 0.000000 0.9583966 0.3115756 0.2570205 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= 193 194 194 194 194 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8063 LenP2D= 26653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.37D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -693.461137035122 -693.504270342056 -0.043133306933 -693.717982832291 -0.213712490235 -693.751766356727 -0.033783524436 -693.784915737805 -0.033149381078 -693.786155563691 -0.001239825886 -693.786372738404 -0.000217174713 -693.786395349212 -0.000022610808 -693.786398198623 -0.000002849410 -693.786500026675 -0.000101828052 -693.786500300744 -0.000000274069 -693.786500314071 -0.000000013327 -693.786500537880 -0.000000223809 -693.786500558441 -0.000000020561 -693.786500559393 -0.000000000952 -693.786500559491 -0.000000000098 -693.786500559484 0.000000000008 -693.786500559522 -0.000000000038 -693.786500560 18 6.910187647306e+02 -3.828425835297e+03 1.337335766834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.78411768e-01 -4.71037085e-01 -5.35778725e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 1 1 1 1 1 1 -0.007145266 0.057036598 0.051419664 0.003627821 0.011731596 -0.003575649 0.003720545 0.000383862 -0.004428535 -0.002634861 -0.006296742 0.005859291 -0.002022444 0.005694641 0.001008409 -0.004443897 -0.005499703 0.003426909 -0.003755535 0.004906133 -0.004154971 -0.006783418 -0.001357212 -0.001596938 0.000851451 -0.052236590 -0.044961388 -0.003529348 -0.002014702 0.003054637 0.023558348 -0.006970485 -0.004903755 -0.011045042 -0.004291224 0.000335744 -0.003670790 0.002645701 0.001236209 0.005167528 -0.010492553 0.001027915 0.007227624 -0.012741993 0.000303872 0.012488632 0.011770839 -0.000129174 -0.000552108 0.002347059 0.005847669 0.000538600 0.001159109 -0.001116015 -0.004038659 0.000809926 0.000174845 0.001536796 0.000755481 -0.001752681 0.000687675 -0.002083569 -0.000492124 -0.000371308 -0.000577340 0.000946785 0.001063643 0.000024549 -0.001888200 0.000775585 -0.001903230 -0.000843923 -0.000418822 0.000915609 -0.000290100 -0.001018100 -0.000542991 -0.000643341 0.000963281 0.000930736 0.001420993 0.003299738 -0.000449468 -0.000455349 0.001387243 0.002483648 -0.001369685 -0.000726093 -0.005179814 0.001936299 0.002988703 -0.001681852 -0.000730897 -0.003742542 0.002574703 -0.000805102 -0.008779084 0.002084982 -0.002819471 -0.005205896 0.006064295 -0.001041941 0.057036598 0.011278258 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -693.802833190676 -693.803060364176 -0.000227173500 -693.803056741891 0.000003622285 -693.803062091264 -0.000005349373 -693.803452940337 -0.000390849074 -693.803452647903 0.000000292435 -693.803453514106 -0.000000866203 -693.803453621362 -0.000000107256 -693.803453715547 -0.000000094186 -693.803453717105 -0.000000001558 -693.803453717298 -0.000000000193 -693.803453717308 -0.000000000010 -693.803453717307 0.000000000001 -693.803453717 13 6.902305988196e+02 -3.793195435385e+03 1.320317534613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794395 -18.748875 -9.984197 -9.978369 -9.940191 -9.924311 -9.918750 -9.917685 -9.909870 -9.909165 -9.907300 -9.894060 -9.892946 -9.891618 -9.891234 -9.889136 -0.969927 -0.942517 -0.784194 -0.754373 -0.703456 -0.692133 -0.674599 -0.668067 -0.632129 -0.584897 -0.560539 -0.547482 -0.536518 -0.504740 -0.486356 -0.467875 -0.444021 -0.429119 -0.419760 -0.415105 -0.403632 -0.392818 -0.391620 -0.386325 -0.379555 -0.363872 -0.358546 -0.341906 -0.336634 -0.332322 -0.329688 -0.323059 -0.306624 -0.299977 -0.296861 -0.287869 -0.275042 -0.271702 -0.264735 -0.258058 -0.233501 -0.200996 -0.196344 -0.086955 -0.040787 -0.015322 0.044531 0.080638 0.086100 0.089167 0.098019 0.103863 0.107992 0.114581 0.125854 0.131398 0.134402 0.139482 0.144624 0.158701 0.162067 0.166893 0.172322 0.175146 0.187234 0.190978 0.193853 0.197428 0.199363 0.205546 0.209992 0.217114 0.219947 0.225521 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15.956413 15.958016 15.953498 15.954459 15.955877 15.955342 15.954034 15.956846 15.957720 15.957608 15.958275 15.958288 15.958489 2.537738 2.623182 1.549827 1.335967 1.588937 1.698837 1.493070 1.400758 1.663247 1.584481 1.440027 1.366666 1.544980 1.400682 1.201998 1.553839 1.330738 1.339064 1.192240 1.214021 1.225996 1.203583 1.142791 1.085780 1.236943 1.308003 1.750554 1.270167 1.224319 1.151569 1.540765 1.401453 1.662719 1.237063 1.193213 1.606220 1.280560 1.396753 1.700801 1.442705 1.322604 1.853295 2.194139 1.886882 1.500878 1.747394 1.984245 1.228700 1.236746 1.244186 1.535502 1.010472 1.132588 1.122879 1.180615 1.195899 1.223600 1.013327 1.162335 1.404773 1.325746 1.475138 1.501733 1.554306 1.313247 1.405736 1.316687 1.753172 1.322229 1.138476 1.291373 1.175538 1.294236 1.254678 1.178001 1.426747 1.407411 1.609896 1.369905 1.508635 1.393339 1.430176 1.496468 1.522582 1.646710 1.725943 1.596184 1.416014 1.803528 1.448633 2.094549 1.717136 1.521307 1.612225 1.801903 1.640235 1.713858 1.757661 1.903683 1.803051 2.224829 2.044964 2.172236 2.096396 2.388040 2.238697 2.231436 2.416551 2.304225 2.073111 2.383381 2.298981 2.019432 2.112557 2.263618 2.009265 2.866870 2.391984 2.005163 2.004274 2.202324 2.002703 2.239013 1.981009 2.391107 2.577569 2.599190 2.861322 2.630107 2.698857 2.863899 2.813702 3.000244 2.843062 3.015424 3.035139 2.963767 2.955910 2.903032 2.954860 2.753953 2.891756 2.989244 2.751876 2.677250 2.670678 2.688219 2.687745 2.832313 2.645259 2.707131 2.744297 2.821341 2.761400 2.703157 2.695599 2.692240 2.797350 2.718606 2.963573 2.903641 2.903499 5.299455 5.351657 57.410186 57.415638 57.402353 57.403566 57.405043 57.406474 57.411769 57.408857 57.395944 57.361021 57.389037 57.388696 57.393681 57.381262 105.842227 105.841291 6.902305988196D+02 PT3874.300S 2017-10-11T11:05:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 H H H H H H -0.172279 -0.248613 -0.123102 -0.422784 -0.442666 -0.410887 -0.412607 -0.390738 0.011512 0.231423 0.146875 -0.312740 -0.365823 -0.293250 -0.207678 -0.544715 0.245621 0.228253 0.193737 0.192843 0.231373 0.204945 0.199114 0.199070 0.204941 0.203209 0.197626 0.212773 0.260174 0.233524 0.232758 0.271562 0.216610 0.229940 0.00000 -9.92431 -9.91875 -9.91769 -9.90987 -9.90917 -9.90730 -9.89406 -9.89295 -9.89162 -9.89123 -9.88914 -0.96993 -0.94252 -0.78419 -0.75437 -0.70346 -0.69213 -0.67460 -0.66807 -0.63213 -0.58490 -0.56054 -0.54748 -0.53652 -0.50474 -0.48636 -0.46788 -0.44402 -0.42912 -0.41976 -0.41510 -0.40363 -0.39282 -0.39162 -0.38632 -0.37956 -0.36387 -0.35855 -0.34191 -0.33663 -0.33232 -0.32969 -0.32306 -0.30662 -0.29998 -0.29686 -0.28787 -0.27504 -0.27170 -0.26473 -0.25806 -0.23350 -0.20100 -0.19634 -0.08696 -0.04079 -0.01532 0.04453 0.08064 0.08610 0.08917 0.09802 0.10386 0.10799 0.11458 0.12585 0.13140 0.13440 0.13948 0.14462 0.15870 0.16207 0.16689 0.17232 0.17515 0.18723 0.19098 0.19385 0.19743 0.19936 0.20555 0.20999 0.21711 0.21995 0.22552 0.23058 0.23971 0.24495 0.25826 0.26412 0.26989 0.27933 0.28571 0.29641 0.30517 0.30634 0.31162 0.32650 0.33200 0.33959 0.34648 0.35191 0.35948 0.36191 0.36506 0.37328 0.38302 0.39433 0.39960 0.40594 0.40682 0.41552 0.43107 0.43419 0.43791 0.45545 0.46553 0.47836 0.48099 0.49454 0.50647 0.51518 0.52019 0.54067 0.56048 0.57576 0.59298 0.60712 0.62525 0.64892 0.67308 0.68026 0.69052 0.71510 0.72687 0.76975 0.79375 0.82308 0.84218 0.85562 0.87335 0.88914 0.91193 0.92400 0.93385 0.95679 0.96609 0.96864 0.98555 0.99627 1.01642 1.03581 1.06238 1.09037 1.09354 1.10639 1.11480 1.12402 1.13037 1.14834 1.16027 1.17628 1.18609 1.19463 1.21534 1.23236 1.23515 1.27141 1.34721 1.37840 1.43916 1.45532 1.46720 1.75606 1.77577 22.31790 22.48327 22.51376 22.53954 22.57094 22.58516 22.60489 22.62995 22.66346 22.67103 22.68129 22.68556 22.69677 22.76946 41.55208 41.58683 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79439 -18.74887 -9.98420 -9.97837 -9.94019 -9.92431 -9.91875 -9.91769 -9.90987 -9.90917 -9.90730 -9.89406 -9.89295 -9.89162 -9.89123 -9.88914 -0.96993 -0.94252 -0.78419 -0.75437 -0.70346 -0.69213 -0.67460 -0.66807 -0.63213 -0.58490 -0.56054 -0.54748 -0.53652 -0.50474 -0.48636 -0.46788 -0.44402 -0.42912 -0.41976 -0.41510 -0.40363 -0.39282 -0.39162 -0.38632 -0.37956 -0.36387 -0.35855 -0.34191 -0.33663 -0.33232 -0.32969 -0.32306 -0.30662 -0.29998 -0.29686 -0.28787 -0.27504 -0.27170 -0.26473 -0.25806 -0.23350 -0.20100 -0.19634 -0.08696 -0.04079 -0.01532 0.04453 0.08064 0.08610 0.08917 0.09802 0.10386 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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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13253 0.85913 0.97294 0.87574 1.34473 1.02497 0.99921 0.44928 0.26710 0.30653 1.13229 0.85942 0.94262 0.89442 1.19128 0.97923 1.26667 0.37058 0.17121 0.45189 1.17431 0.81404 0.72194 0.60803 0.86194 0.88708 0.88119 0.03458 0.08165 0.08303 1.17430 0.81420 0.72270 0.63992 0.86440 0.91285 0.87587 0.08922 0.20052 0.14417 1.17430 0.81418 0.72120 0.64870 0.86428 0.87731 0.91191 0.09887 0.15231 0.18500 1.17430 0.81425 0.72271 0.62502 0.86509 0.88237 0.90610 0.08742 0.14622 0.17062 1.17430 0.81424 0.72283 0.62522 0.86402 0.90672 0.88248 0.08806 0.17287 0.14949 1.17430 0.81429 0.72339 0.62382 0.89062 0.88123 0.88108 0.14723 0.12546 0.12494 1.17464 0.81369 0.78544 0.42498 0.93466 0.78102 0.73786 0.04754 0.08763 0.12048 1.17431 0.81388 0.74592 0.46404 0.89022 0.90643 0.82096 -0.12102 -0.14300 0.25405 1.17449 0.81381 0.77335 0.35257 0.95532 0.76675 0.79145 -0.01064 -0.00448 0.18711 1.17440 0.81397 0.75470 0.56157 0.94687 0.90909 0.74812 0.12895 0.05764 0.24729 1.17436 0.81406 0.75108 0.55575 0.92372 0.92315 0.77747 0.15548 0.03729 0.25039 1.17437 0.81413 0.74923 0.53827 0.90591 0.93688 0.77567 -0.02097 0.15953 0.25155 1.17444 0.81412 0.75818 0.53048 0.93617 0.92081 0.73992 0.08148 0.01321 0.23784 1.17436 0.81429 0.75013 0.69432 0.86383 0.82115 0.94585 0.14222 0.13384 0.18512 0.51759 0.26016 0.51077 0.25986 0.51558 0.27975 0.51505 0.29114 0.51032 0.26035 0.51447 0.28232 0.51367 0.29667 0.51370 0.29309 0.51466 0.28222 0.51527 0.28394 0.51293 0.29258 0.51777 0.24491 0.51076 0.23336 0.51548 0.25263 0.51544 0.25154 0.50546 0.21309 0.51216 0.27914 0.51403 0.25652 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 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 H H H H H H -0.232163 -0.259603 -0.147780 -0.438172 -0.448085 -0.394107 -0.400229 -0.386378 0.092064 0.194214 0.200272 -0.342608 -0.362737 -0.284564 -0.206655 -0.525097 0.222258 0.229372 0.204669 0.193809 0.229337 0.203212 0.189662 0.193209 0.203120 0.200794 0.194483 0.237317 0.255871 0.231890 0.233019 0.281451 0.208705 0.229450 0.00000 -3.65163169e-01 -6.12141909e-01 -8.92181168e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9282 -1.5559 -2.2677 2.9025 -90.4740 -89.1896 -100.4943 -2.2189 -1.5515 -4.5569 2.9120 4.1963 -7.1083 -2.2189 -1.5515 -4.5569 32.3291 0.4016 27.0276 19.4965 -18.0135 6.6967 -4.9665 1.6313 -2.9714 -2.3772 -4055.9633 -1145.4211 -378.0478 -56.9763 -46.4066 29.7848 28.2762 -30.0808 34.4259 -881.8792 -796.2892 -285.5748 10.6153 -26.3929 27.7383 0 -693.8034537 5.339E-9 4.631E-5 2.1649844,3.1198803,-5.2848647,-1.6497012,-1.1535076,-3.3879112 C01 [X(C14H18O2)] -0.3651632 -0.6121419 -0.8921812 @ -0.000019212 0.000166103 0.000097742 0.000089754 -0.000038083 0.000069838 -0.000012121 0.000059795 0.000002975 -0.000059480 -0.000033789 0.000044318 0.000054372 0.000010246 0.000000803 0.000056520 -0.000000444 0.000020721 -0.000013176 -0.000000395 0.000013629 -0.000009265 0.000003464 -0.000004646 0.000104741 -0.000226599 -0.000124356 -0.000023107 0.000167507 0.000043730 -0.000025409 -0.000031859 0.000021271 0.000018805 -0.000055426 -0.000012088 -0.000005256 -0.000042644 -0.000032999 0.000000315 -0.000012550 -0.000008779 0.000014402 -0.000023070 -0.000007924 -0.000135762 0.000028419 -0.000065388 -0.000020935 -0.000019246 -0.000010172 0.000012545 -0.000009471 -0.000018312 0.000022088 0.000002797 -0.000008954 -0.000009555 0.000003847 0.000003262 -0.000017391 0.000001199 0.000001640 -0.000005325 0.000000213 -0.000005021 -0.000008171 0.000002288 0.000000125 -0.000007108 0.000000270 -0.000001751 -0.000006489 0.000002598 0.000001725 -0.000007577 0.000006866 -0.000002327 -0.000000890 -0.000004233 0.000005303 0.000005588 -0.000002868 -0.000011277 -0.000005256 0.000003634 -0.000004959 -0.000016185 0.000000736 -0.000000168 0.000009810 0.000009298 -0.000013979 0.000014630 -0.000028044 0.000014690 0.000022834 0.000020744 -0.000000582 -0.000018733 0.000038698 -0.000008088 200.14859999999993 AuxInfo=1/0/N:16,8,6,7,14,15,4,5,12,13,3,10,11,9,1,2/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.1/rA:34O1OCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s9;s2s10;s10;s11;s12;s13s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000184807 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,8,6,7,14,15,4,5,12,13,3,10,11,9,1,2/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.1/rA:34O1OCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s9;s2s10;s10;s11;s12;s13s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2427.inp" -scrdir="/scratch/" chk=000184807-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000184807 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 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 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 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 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 (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| 0.000318 0.000085 0.070234 0.029576 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.705740e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1088.8438049799 196 456 196 59 59 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 34 34 34 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 0 200.14859999999993 AuxInfo=1/0/N:16,8,6,7,14,15,4,5,12,13,3,10,11,9,1,2/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.1/rA:34O1OCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s9;s2s10;s10;s11;s12;s13s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.117640 0.000000 2.422473 4.577715 0.000000 3.057108 5.687598 1.559496 0.000000 2.929273 5.092312 1.557367 2.555395 0.000000 4.459985 7.073142 2.569310 1.545786 2.984739 0.000000 4.372766 6.604938 2.566819 2.982329 1.545879 2.548286 0.000000 4.751236 7.408447 3.007000 2.554092 2.556020 1.546295 1.546831 0.000000 1.272058 3.161682 1.537770 2.538881 2.525126 3.918716 3.909071 4.397436 0.000000 2.416070 2.540257 2.627373 3.616636 3.752765 4.958647 5.058070 5.629672 1.497711 0.000000 3.029992 1.392916 3.939403 4.970432 4.820960 6.353344 6.237100 6.926136 2.600607 1.436999 0.000000 3.592059 3.780262 3.023933 3.712534 4.405175 4.873956 5.418394 5.825622 2.501523 1.431095 2.449187 0.000000 4.372139 2.338939 5.094911 6.020947 6.109116 7.376189 7.447948 8.100125 3.870317 2.474789 1.422026 2.803912 0.000000 4.780492 4.226349 4.424067 5.035243 5.778946 6.147092 6.767922 7.175600 3.807437 2.484688 2.845788 1.403417 2.443529 0.000000 5.088910 3.654655 5.294875 6.052561 6.513990 7.295405 7.681379 8.213240 4.341305 2.863108 2.459764 2.433619 1.403295 1.418607 0.000000 2.823697 1.468933 4.302384 5.529871 4.359767 6.783894 5.871596 6.814475 3.092861 3.095431 2.509045 4.481257 3.695938 5.236104 4.912397 0.000000 3.322239 4.870950 1.107288 2.186509 2.172249 2.829372 2.817506 3.392259 2.183601 2.687603 4.037431 2.658794 4.998591 3.968402 4.980474 4.742452 0.000000 2.732278 5.700881 2.174189 1.107762 2.816905 2.187679 3.386287 2.834219 2.710525 3.984299 5.182491 4.353717 6.322028 5.664526 6.526406 5.450816 3.085890 0.000000 3.427059 5.760385 2.201786 1.108190 3.520715 2.190767 3.991157 3.515514 2.798284 3.492582 4.848523 3.260348 5.697317 4.433994 5.532362 5.881752 2.522862 1.778836 0.000000 3.235392 4.715238 2.195630 3.518446 1.108553 3.989592 2.188812 3.515790 2.777283 3.727969 4.582859 4.494245 5.853955 5.774971 6.361896 3.853116 2.493595 3.826818 4.366839 0.000000 2.582617 5.085509 2.173217 2.820795 1.107132 3.393637 2.190021 2.841293 2.695599 4.109221 5.031860 4.971801 6.405055 6.350575 6.965396 4.216485 3.075536 2.629532 3.828904 1.781967 0.000000 5.119298 7.868362 3.524762 2.182217 3.988030 1.107371 3.511356 2.191898 4.714351 5.742062 7.126793 5.582336 8.101837 6.784130 7.960062 7.640256 3.837366 2.509259 2.518562 5.036636 4.217788 0.000000 5.060625 7.339753 2.851883 2.184408 3.401938 1.110218 2.830019 2.180002 4.273894 5.054345 6.483327 4.708706 7.376023 5.876933 7.128018 7.147036 2.662277 3.101562 2.510060 4.227899 4.079119 1.779594 0.000000 4.980705 6.869570 2.849793 3.400224 2.184183 2.830285 1.110108 2.180452 4.264876 5.156378 6.364663 5.293658 7.451134 6.550553 7.539586 6.247618 2.649438 4.073469 4.232914 2.502941 3.102572 3.841282 2.659552 0.000000 4.989765 7.139723 3.522170 3.985615 2.182072 3.510989 1.107399 2.191923 4.701374 5.889232 6.949903 6.383649 8.214177 7.729357 8.559144 6.216601 3.822845 4.209640 5.037303 2.519800 2.510477 4.356666 3.840645 1.779183 0.000000 5.856417 8.459686 4.011707 3.515067 3.516406 2.191592 2.191837 1.107144 5.458211 6.625862 7.946002 6.705255 9.081542 8.011327 9.116832 7.847672 4.218071 3.845878 4.357860 4.356625 3.852146 2.537276 2.500464 2.500681 2.536632 0.000000 4.617115 7.492698 3.414467 2.829379 2.831621 2.178742 2.179503 1.109453 4.565611 5.945394 7.156711 6.324584 8.407070 7.704887 8.648363 6.812883 4.071882 2.658592 3.836355 3.840471 2.667178 2.501104 3.091906 3.092453 2.501740 1.781490 0.000000 3.840330 4.695731 2.628429 3.044475 4.099943 4.009817 4.857428 5.092307 2.673578 2.178403 3.441137 1.094769 3.898369 2.156893 3.421790 5.192394 2.104681 3.870417 2.513358 4.376624 4.767215 4.684119 3.728510 4.663508 5.898880 5.890507 5.688333 0.000000 5.062922 2.476505 6.049455 7.012096 6.946645 8.395091 8.340503 9.052494 4.743129 3.448987 2.156704 3.897529 1.094251 3.446057 2.184638 3.891076 6.005634 7.232458 6.724733 6.606898 7.163524 9.124337 8.432605 8.376105 9.039258 10.052858 9.306484 4.992137 0.000000 5.692372 5.319776 5.038818 5.465024 6.445039 6.405765 7.257548 7.553785 4.664093 3.471397 3.940322 2.171804 3.437866 1.094564 2.188374 6.311394 4.448310 6.194283 4.739049 6.506299 7.095549 6.959455 5.990614 6.930889 8.266867 8.293490 8.168360 2.484265 4.358351 0.000000 6.153397 4.503888 6.363283 7.071207 7.593356 8.280897 8.729735 9.249079 5.434150 3.958497 3.447715 3.430350 2.165839 2.187040 1.095488 5.830494 5.994515 7.559122 6.480827 7.418461 8.060196 8.909192 8.056123 8.536605 9.614680 10.126841 9.708745 4.330632 2.517829 2.528531 0.000000 2.153789 2.121669 4.050773 5.077353 4.035099 6.353881 5.558212 6.339111 2.845312 3.288582 2.997222 4.718357 4.299170 5.633188 5.454140 1.101605 4.725374 4.799843 5.502129 3.753303 3.639660 7.124647 6.873272 6.111613 5.879363 7.403266 6.180723 5.298689 4.582414 6.691570 6.424010 0.000000 2.957141 2.131283 3.777508 5.181436 3.685867 6.281593 5.121350 6.222198 2.871065 2.939672 2.705873 4.216464 3.920217 5.075994 4.954102 1.107618 4.069038 5.272167 5.623256 2.994151 3.758876 7.230316 6.539690 5.381630 5.446851 7.196842 6.351947 4.810283 4.286471 6.093768 5.912763 1.802444 0.000000 3.846257 2.045476 5.360198 6.605849 5.270644 7.827059 6.741185 7.759747 4.192294 4.120720 3.318660 5.466617 4.273581 6.089548 5.583616 1.101048 5.772590 6.488463 6.980641 4.654701 5.074679 8.692686 8.193510 7.115200 6.966376 8.771309 7.719767 6.230768 4.202942 7.169735 6.394760 1.820441 1.810346 0.000000 C14H18O2 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 0 200.14859999999993 AuxInfo=1/0/N:16,8,6,7,14,15,4,5,12,13,3,10,11,9,1,2/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.1/rA:34O1OCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s9;s2s10;s10;s11;s12;s13s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9583965 0.3115756 0.2570205 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= 8778 NPrTT= 44346 LenC2= 8063 LenP2D= 26653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.37D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -693.486350698852 -693.489081417878 -0.002730719026 -693.698534166114 -0.209452748237 -693.742867592770 -0.044333426655 -693.800249260651 -0.057381667882 -693.802582714374 -0.002333453723 -693.803171848889 -0.000589134515 -693.803226309266 -0.000054460377 -693.803237376547 -0.000011067281 -693.803369546698 -0.000132170152 -693.803369292502 0.000000254196 -693.803369934986 -0.000000642484 -693.803370058900 -0.000000123914 -693.803370118046 -0.000000059146 -693.803370121447 -0.000000003401 -693.803370121512 -0.000000000065 -693.803370121541 -0.000000000029 -693.803370121573 -0.000000000032 -693.803370122 18 6.902309383462e+02 -3.793195700389e+03 1.320317586941e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 402653184 MDV= 216146168 LenX= 216146168 LenY= 216107311 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203032. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.08D-15 1.00D-09 XBig12= 3.33D+02 8.58D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.08D-15 1.00D-09 XBig12= 9.21D+01 1.74D+00. 102 vectors produced by pass 2 Test12= 8.08D-15 1.00D-09 XBig12= 4.63D-01 8.25D-02. 102 vectors produced by pass 3 Test12= 8.08D-15 1.00D-09 XBig12= 1.37D-04 8.57D-04. 57 vectors produced by pass 4 Test12= 8.08D-15 1.00D-09 XBig12= 1.29D-08 1.16D-05. 3 vectors produced by pass 5 Test12= 8.08D-15 1.00D-09 XBig12= 1.41D-12 2.07D-07. 2 vectors produced by pass 6 Test12= 8.08D-15 1.00D-09 XBig12= 6.69D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 470 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.907 -7.916 169.787 -4.413 5.715 101.178 323.098 -12.127 339.812 -14.994 40.033 181.150 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2162.800S 2017-10-11T11:16:16.000+02:00 -18.79439 -18.74888 -9.98420 -9.97836 -9.94019 -9.92431 -9.91875 -9.91769 -9.90987 -9.90917 -9.90730 -9.89404 -9.89295 -9.89162 -9.89122 -9.88913 -0.96992 -0.94252 -0.78419 -0.75437 -0.70346 -0.69213 -0.67460 -0.66807 -0.63213 -0.58490 -0.56054 -0.54748 -0.53652 -0.50474 -0.48635 -0.46787 -0.44402 -0.42912 -0.41975 -0.41510 -0.40363 -0.39282 -0.39162 -0.38633 -0.37955 -0.36387 -0.35855 -0.34190 -0.33663 -0.33233 -0.32969 -0.32306 -0.30663 -0.29998 -0.29686 -0.28787 -0.27504 -0.27170 -0.26473 -0.25806 -0.23350 -0.20099 -0.19635 -0.08695 -0.04078 -0.01532 0.04453 0.08064 0.08610 0.08917 0.09802 0.10386 0.10799 0.11458 0.12586 0.13140 0.13440 0.13949 0.14463 0.15870 0.16207 0.16689 0.17232 0.17515 0.18723 0.19098 0.19385 0.19743 0.19936 0.20554 0.20998 0.21711 0.21995 0.22551 0.23058 0.23971 0.24495 0.25827 0.26412 0.26988 0.27928 0.28571 0.29641 0.30517 0.30634 0.31162 0.32650 0.33200 0.33957 0.34652 0.35192 0.35950 0.36193 0.36508 0.37329 0.38303 0.39437 0.39959 0.40595 0.40685 0.41553 0.43109 0.43419 0.43791 0.45546 0.46554 0.47837 0.48099 0.49453 0.50647 0.51520 0.52018 0.54068 0.56050 0.57577 0.59299 0.60712 0.62527 0.64891 0.67309 0.68028 0.69051 0.71510 0.72687 0.76975 0.79375 0.82307 0.84219 0.85563 0.87335 0.88915 0.91193 0.92399 0.93386 0.95680 0.96609 0.96865 0.98556 0.99623 1.01641 1.03580 1.06240 1.09040 1.09355 1.10639 1.11476 1.12402 1.13038 1.14831 1.16027 1.17627 1.18612 1.19462 1.21534 1.23236 1.23515 1.27142 1.34722 1.37840 1.43916 1.45530 1.46722 1.75607 1.77576 22.31790 22.48327 22.51375 22.53954 22.57094 22.58516 22.60489 22.62996 22.66346 22.67104 22.68130 22.68556 22.69677 22.76946 41.55209 41.58682 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 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 H H H H H H -0.232146 -0.259610 -0.147467 -0.438075 -0.448239 -0.394102 -0.399895 -0.386558 0.091881 0.194237 0.200311 -0.342550 -0.362843 -0.284539 -0.206625 -0.525130 0.222214 0.229296 0.204635 0.193824 0.229337 0.203230 0.189655 0.193104 0.203052 0.200798 0.194497 0.237326 0.255881 0.231870 0.233004 0.281472 0.208712 0.229442 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 -0.232146 -0.259610 0.074747 -0.004143 -0.025078 -0.001216 -0.003739 0.008737 0.091881 0.194237 0.200311 -0.105224 -0.106962 -0.052670 0.026379 0.194496 0.00000 -3.72282625e-01 -5.43069314e-01 -9.33113937e-01 1.99907267e+02 -7.91589393e+00 1.69787360e+02 -4.41317924e+00 5.71510192e+00 1.01178059e+02 -14.3058 -0.0004 0.0003 0.0004 8.6460 11.8861 28.9668 45.9056 70.6286 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6820 45.7894 70.5147 106.6865 129.2831 170.0789 186.9810 209.3547 219.0516 228.5589 259.4175 279.9528 315.1003 345.7640 383.1432 423.4438 434.0294 470.3827 472.4979 505.1586 537.9423 568.8143 637.1025 699.2752 734.0857 755.1836 764.7195 781.8709 788.1441 815.5335 856.9185 864.9482 883.5035 895.3620 923.5758 948.7877 962.1709 979.5982 983.6419 1021.7057 1042.1024 1047.3766 1053.3915 1070.3345 1110.9284 1113.3448 1117.6057 1137.4808 1155.6637 1172.2468 1172.5205 1203.7326 1227.0904 1247.8063 1257.1691 1260.4878 1275.2501 1303.6233 1309.3411 1323.3587 1335.4341 1338.4939 1343.6848 1351.5252 1382.4409 1412.9517 1439.6289 1449.3579 1460.2890 1461.6841 1467.0204 1470.0464 1472.5262 1474.4227 1479.9610 1549.8043 1576.8424 1609.3936 2963.0383 2963.5586 2970.9593 2972.1210 2975.3959 2978.2148 2995.0355 3023.3094 3028.0807 3035.2360 3039.0369 3050.2080 3082.7721 3121.8872 3134.2766 3145.1647 3162.0977 3174.2857 3.6365 3.8875 3.6884 3.1818 4.1428 3.3120 3.9274 3.4383 3.1893 1.7821 1.8503 3.4113 2.1317 2.6363 3.1135 3.5156 3.1634 3.8178 4.2556 1.6394 3.5745 4.8986 5.6648 4.7060 5.3124 2.1835 1.8560 2.2904 1.4924 4.4661 2.3107 1.4829 1.7070 1.5365 1.9501 1.4106 3.3995 7.0667 1.3293 2.7149 2.0110 1.6879 1.7821 1.2025 1.4826 1.9910 1.6015 2.2728 1.3305 1.0945 1.4112 2.1463 2.7084 1.6134 1.2748 1.3556 1.5507 1.3395 1.3948 1.3033 1.3687 1.5859 1.4970 1.4456 6.6397 1.7788 1.5760 1.0685 1.0880 1.0912 1.0963 1.5771 1.1153 1.2160 1.0945 5.8062 7.8378 6.1861 1.0619 1.0623 1.0628 1.0344 1.0606 1.0619 1.0838 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