Gaussian 09 GINC-KIMIK2070 CBGUSER 000234679 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.1439999999999 0 1 AuxInfo=1/0/N:15,17,16,14,9,12,5,7,8,6,11,10,13,4,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:36OOO1NCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s1s8;s2s10;s9s11;s3s4;s13;s14;s1;s2;s5;s5;s7;s7;s8;s9;s4;s12;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27801.inp" -scrdir="/scratch/" chk=000234679.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 000234679 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 10 16 11 17 13 7 13 24 6 7 18 19 8 9 20 21 10 22 12 23 11 12 25 14 15 26 27 28 29 30 31 32 33 34 35 36 1.3747 1.4501 1.3875 1.4476 1.221 1.4803 1.3958 1.0148 1.5029 1.5403 1.1097 1.1107 1.4041 1.3985 1.1185 1.113 1.3995 1.0893 1.401 1.0878 1.4232 1.3942 1.0871 1.5196 1.5231 1.1073 1.1132 1.0962 1.0971 1.099 1.0948 1.0955 1.0956 1.0937 1.0937 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|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 10 11 7 7 13 6 6 6 7 7 18 5 5 8 4 4 4 5 5 20 6 6 10 6 6 12 1 1 8 2 2 10 9 9 11 3 3 4 13 13 13 15 15 26 14 14 14 28 28 29 1 1 1 31 31 32 2 2 2 34 34 35 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 13 24 24 7 18 19 18 19 19 8 9 9 5 20 21 20 21 21 10 22 22 12 23 23 8 11 11 10 12 12 11 25 25 4 14 14 15 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 118.2037 117.201 121.1441 116.2869 121.9509 111.762 110.4621 110.7928 109.0566 109.7137 104.8142 119.7906 120.5076 119.6972 111.6231 109.0121 108.7226 109.7366 110.363 107.271 120.1759 121.0852 118.7349 120.6327 120.1915 119.1757 112.6229 127.6033 119.7691 115.2761 125.0577 119.6652 120.0596 119.1061 120.8342 120.9632 123.3883 115.6434 111.4431 111.0315 107.6905 110.9061 109.9441 105.608 112.1782 110.9718 111.2972 107.5266 107.3817 107.2491 110.105 109.9589 101.8448 110.986 111.7796 111.8114 110.5088 110.3571 101.6457 111.947 110.9903 110.9454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 10 10 10 17 17 11 11 11 13 13 13 24 24 24 7 7 24 24 7 7 18 18 19 19 6 6 6 18 18 18 19 19 19 5 5 9 9 5 5 8 8 6 6 22 22 6 6 23 23 1 1 8 8 2 2 10 10 3 3 3 4 4 4 13 13 13 26 26 26 27 27 27 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 16 16 16 11 11 17 17 17 7 7 7 7 7 7 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 11 31 32 33 10 12 34 35 36 5 20 21 5 20 21 3 14 3 14 8 9 8 9 8 9 4 20 21 4 20 21 4 20 21 10 22 10 22 12 23 12 23 1 11 1 11 11 25 11 25 2 12 2 12 9 25 9 25 15 26 27 15 26 27 28 29 30 28 29 30 28 29 30 -176.86 3.9367 59.8951 -62.699 178.6119 -175.7643 4.6207 60.3618 -64.0 178.2393 111.7797 -9.6063 -126.244 -59.3772 179.2368 62.5991 4.4348 -176.3588 175.0862 -5.7074 -94.8269 84.3958 143.5595 -37.2178 27.8631 -152.9142 67.8467 -171.1883 -53.1793 -169.7322 -48.7672 69.2417 -55.4565 65.5085 -176.4826 179.1617 -1.575 -0.0673 179.1959 -179.3258 0.7397 -0.1024 179.9631 -179.1255 0.1473 1.594 -179.1331 0.1908 -179.9212 -179.8739 0.014 -0.5437 179.0936 -179.6965 -0.0592 179.4905 -0.3955 -0.1088 -179.9948 106.6338 -129.1892 -14.0257 -72.5512 51.6258 166.7893 63.7571 -175.9427 -56.5851 -60.4907 59.8096 179.1672 -176.914 -56.6138 62.7438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 216 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8709 LenP2D= 27964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.02D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00319 0.00333 0.00378 0.00487 0.00600 0.00975 0.01086 0.01316 0.01541 0.01660 0.01805 0.01924 0.01989 0.02058 0.02080 0.02107 0.02126 0.02145 0.02270 0.03737 0.04066 0.04226 0.04311 0.05282 0.05331 0.05516 0.05583 0.05752 0.08938 0.09337 0.09605 0.09926 0.10066 0.10604 0.10701 0.12754 0.12849 0.13091 0.14998 0.15693 0.15789 0.15899 0.15923 0.15998 0.16000 0.16012 0.16028 0.16075 0.16109 0.16328 0.16368 0.20832 0.21663 0.22045 0.22439 0.22466 0.23455 0.23884 0.24565 0.25079 0.25221 0.25470 0.26444 0.28282 0.29109 0.29941 0.31114 0.31987 0.32258 0.32369 0.32417 0.32598 0.32711 0.33069 0.33620 0.33851 0.33975 0.34051 0.34139 0.34197 0.34279 0.34315 0.34386 0.34612 0.35005 0.35079 0.35399 0.35741 0.38645 0.39174 0.41821 0.43526 0.44901 0.45260 0.45687 0.46258 0.46413 0.48998 0.50280 0.58242 0.82178 RFO step: Lambda=-1.55582930D-07. 1 2 3 0.00272769 0.00000404 0.00000000 0.00000231 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.65593 2.79323 2.66001 2.76824 2.40060 2.77553 2.62252 1.93192 2.87629 2.94152 2.09203 2.08899 2.67987 2.67524 2.08618 2.09420 2.66804 2.07056 2.66973 2.07207 2.70206 2.67435 2.06786 2.90050 2.91883 2.09200 2.09427 2.08778 2.08733 2.08427 2.09250 2.08181 2.08002 2.09272 2.09214 2.07861 2.06317 2.04954 2.14403 2.05860 2.07907 1.96794 1.92173 1.93052 1.87638 1.89059 1.87340 2.11042 2.11438 2.05788 1.96548 1.85473 1.91663 1.92724 1.90843 1.88943 2.13002 2.10937 2.04370 2.11247 2.08956 2.08115 2.03035 2.16849 2.08183 2.03835 2.16653 2.07818 2.10557 2.08045 2.09712 2.13647 2.13438 2.01223 1.94901 1.93831 1.86972 1.93473 1.90303 1.86560 1.94120 1.93427 1.91361 1.89014 1.88244 1.90095 1.92530 1.93904 1.82781 1.92005 1.91623 1.93366 1.94534 1.94036 1.83374 1.91379 1.91424 1.91485 -2.30729 0.91130 1.01038 -1.12366 3.07114 3.09143 -0.03358 1.10363 -1.03736 -3.10753 2.08195 -0.03023 -2.07006 -1.00052 -3.11270 1.13066 0.04352 -3.08300 3.12533 -0.00120 -1.61805 1.48880 2.56963 -0.60671 0.50190 -2.67444 1.07652 -3.13645 -1.05928 -3.08525 -1.01503 1.06214 -1.06592 1.00430 3.08147 3.09145 -0.06494 -0.01649 3.11030 -3.09108 0.05289 0.01679 -3.12243 -3.07345 -0.00482 0.08242 -3.13214 0.00427 3.13506 -3.13969 -0.00890 -0.03747 3.08842 -3.09994 0.02594 3.09881 -0.03188 -0.02584 3.12666 0.76279 2.93210 -1.31974 -2.39385 -0.22454 1.80680 1.16726 -3.01223 -0.91317 -1.00405 1.09964 -3.08448 -3.05321 -0.94952 1.14954 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00007 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00005 -0.00001 0.00002 -0.00001 -0.00004 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00005 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00007 -0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00003 0.00004 -0.00001 -0.00003 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00009 -0.00004 0.00002 0.00007 0.00001 -0.00007 -0.00002 -0.00006 -0.00019 0.00002 0.00002 0.00006 -0.00006 0.00000 0.00001 -0.00011 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00017 -0.00021 0.00005 0.00007 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00018 0.00005 -0.00005 0.00015 -0.00004 0.00000 -0.00003 0.00001 -0.00007 0.00006 0.00002 -0.00006 0.00006 -0.00001 0.00010 -0.00013 -0.00005 -0.00003 0.00004 0.00007 -0.00003 -0.00005 0.00008 0.00003 -0.00002 -0.00001 0.00015 -0.00021 0.00005 -0.00008 0.00010 -0.00002 -0.00003 -0.00001 0.00003 0.00000 -0.00003 0.00003 0.00035 -0.00012 -0.00028 0.00009 0.00009 -0.00014 0.00010 -0.00008 0.00013 -0.00001 -0.00014 0.00001 -0.00002 0.00001 0.00004 -0.00002 -0.00001 0.00001 0.00003 -0.00004 -0.00003 0.00000 -0.00004 0.00007 0.00162 0.00182 0.00031 0.00035 0.00031 -0.00169 -0.00195 0.00168 0.00168 0.00163 -0.00020 -0.00013 -0.00012 -0.00152 -0.00145 -0.00143 -0.00029 -0.00020 0.00105 0.00114 0.00203 0.00187 0.00214 0.00198 0.00212 0.00196 0.00007 -0.00005 0.00004 -0.00001 -0.00013 -0.00004 0.00001 -0.00011 -0.00002 -0.00030 -0.00017 -0.00015 -0.00002 0.00026 0.00018 0.00011 0.00003 0.00027 0.00007 0.00015 -0.00006 0.00002 -0.00003 0.00010 0.00005 -0.00039 -0.00014 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0.00306 0.00280 -0.00006 0.00004 0.00001 0.00028 0.00038 0.00035 0.00018 0.00029 0.00025 2.65600 2.79329 2.65991 2.76826 2.40068 2.77556 2.62254 1.93188 2.87628 2.94149 2.09203 2.08897 2.68001 2.67513 2.08620 2.09418 2.66791 2.07056 2.66980 2.07207 2.70214 2.67427 2.06787 2.90042 2.91853 2.09207 2.09422 2.08779 2.08734 2.08432 2.09249 2.08182 2.08001 2.09273 2.09213 2.07860 2.06295 2.04935 2.14394 2.05886 2.07900 1.96781 1.92163 1.93069 1.87623 1.89076 1.87345 2.11037 2.11444 2.05786 1.96588 1.85450 1.91651 1.92720 1.90828 1.88956 2.12998 2.10922 2.04389 2.11252 2.08955 2.08111 2.03061 2.16818 2.08187 2.03829 2.16660 2.07818 2.10553 2.08044 2.09717 2.13643 2.13450 2.01216 1.94912 1.93803 1.86967 1.93465 1.90341 1.86553 1.94123 1.93444 1.91391 1.89012 1.88222 1.90068 1.92530 1.93902 1.82779 1.92005 1.91627 1.93367 1.94527 1.94035 1.83367 1.91379 1.91424 1.91501 -2.30622 0.91239 1.01133 -1.12268 3.07213 3.08779 -0.03728 1.10641 -1.03452 -3.10483 2.08100 -0.03123 -2.07101 -1.00361 -3.11583 1.12757 0.04249 -3.08454 3.12647 -0.00056 -1.61463 1.49188 2.57339 -0.60328 0.50556 -2.67111 1.07752 -3.13550 -1.05830 -3.08456 -1.01440 1.06281 -1.06517 1.00499 3.08220 3.09101 -0.06550 -0.01662 3.11006 -3.09051 0.05341 0.01703 -3.12224 -3.07348 -0.00489 0.08250 -3.13210 0.00411 3.13494 -3.13980 -0.00897 -0.03739 3.08855 -3.09985 0.02609 3.09883 -0.03189 -0.02588 3.12658 0.76558 2.93466 -1.31745 -2.39056 -0.22148 1.80960 1.16720 -3.01219 -0.91316 -1.00377 1.10002 -3.08413 -3.05303 -0.94923 1.14980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000017 0.009561 0.002728 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.782074e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 10 16 11 17 13 7 13 24 6 7 18 19 8 9 20 21 10 22 12 23 11 12 25 14 15 26 27 28 29 30 31 32 33 34 35 36 1.4055 1.4781 1.4076 1.4649 1.2703 1.4687 1.3878 1.0223 1.5221 1.5566 1.1071 1.1054 1.4181 1.4157 1.104 1.1082 1.4119 1.0957 1.4128 1.0965 1.4299 1.4152 1.0943 1.5349 1.5446 1.107 1.1082 1.1048 1.1046 1.103 1.1073 1.1016 1.1007 1.1074 1.1071 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 11 7 7 13 6 6 6 7 7 18 5 5 8 4 4 4 5 5 20 6 6 10 6 6 12 1 1 8 2 2 10 9 9 11 3 3 4 13 13 13 15 15 26 14 14 14 28 28 29 1 1 1 31 31 32 2 2 2 34 34 35 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 13 24 24 7 18 19 18 19 19 8 9 9 5 20 21 20 21 21 10 22 22 12 23 23 8 11 11 10 12 12 11 25 25 4 14 14 15 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 118.211 117.4299 122.844 117.9492 119.1217 112.7549 110.107 110.6104 107.5087 108.323 107.338 120.9184 121.1448 117.9081 112.6135 106.2684 109.8148 110.4227 109.3448 108.2564 122.0412 120.8582 117.0955 121.0356 119.723 119.2412 116.3303 124.2454 119.28 116.789 124.1332 119.0712 120.6402 119.2009 120.1561 122.4109 122.2907 115.2925 111.6703 111.0568 107.1271 110.8521 109.0358 106.8912 111.2225 110.8256 109.642 108.2969 107.8561 108.9163 110.3118 111.0988 104.7258 110.011 109.7916 110.7904 111.46 111.1746 105.0657 109.652 109.6776 109.7129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 10 10 10 17 17 11 11 11 13 13 13 24 24 24 7 7 24 24 7 7 18 18 19 19 6 6 6 18 18 18 19 19 19 5 5 9 9 5 5 8 8 6 6 22 22 6 6 23 23 1 1 8 8 2 2 10 10 3 3 3 4 4 4 13 13 13 26 26 26 27 27 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 10 10 16 16 16 11 11 17 17 17 7 7 7 7 7 7 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 8 11 31 32 33 10 12 34 35 36 5 20 21 5 20 21 3 14 3 14 8 9 8 9 8 9 4 20 21 4 20 21 4 20 21 10 22 10 22 12 23 12 23 1 11 1 11 11 25 11 25 2 12 2 12 9 25 9 25 15 26 27 15 26 27 28 29 30 28 29 30 28 29 -132.1983 52.2134 57.8903 -64.3809 175.9634 177.1257 -1.9239 63.2335 -59.4363 -178.0482 119.2869 -1.7322 -118.6057 -57.3255 -178.3446 64.7819 2.4938 -176.6431 179.0682 -0.0686 -92.7073 85.3021 147.2287 -34.762 28.7566 -153.234 61.6801 -179.7052 -60.6924 -176.7716 -58.1569 60.856 -61.0725 57.5423 176.5551 177.1273 -3.7209 -0.9448 178.207 -177.1058 3.0307 0.9617 -178.9018 -176.0956 -0.2762 4.7223 -179.4583 0.2449 179.6258 -179.8909 -0.51 -2.1468 176.9531 -177.6134 1.4865 177.5486 -1.8264 -1.4807 179.1442 43.7047 167.997 -75.6158 -137.1573 -12.865 103.5222 66.8791 -172.5881 -52.3206 -57.5279 63.0049 -176.7276 -174.9362 -54.4034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:15,17,16,14,9,12,5,7,8,6,11,10,13,4,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:36OOO1NCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s1s8;s2s10;s9s11;s3s4;s13;s14;s1;s2;s5;s5;s7;s7;s8;s9;s4;s12;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.859284 0.000000 7.059003 8.651017 0.000000 5.124813 6.444636 2.278740 0.000000 4.819490 5.698430 3.833298 2.498779 0.000000 3.619718 4.196018 4.942358 3.062437 1.502931 0.000000 5.550598 6.420186 2.799602 1.480252 1.540263 2.519469 0.000000 2.308369 3.666719 5.278560 3.345914 2.515414 1.404126 3.392099 0.000000 4.167300 3.726098 6.002046 4.054341 2.519669 1.398525 3.303312 2.423458 0.000000 1.374727 2.374210 6.545688 4.477870 3.803631 2.430151 4.603984 1.399489 2.800445 0.000000 2.510584 1.387485 7.390682 5.218871 4.314855 2.811989 5.081819 2.441694 2.421462 1.423193 0.000000 3.742588 2.468010 7.148725 5.036649 3.810454 2.432194 4.543293 2.808069 1.401049 2.435829 1.394174 0.000000 6.048631 7.692535 1.221023 1.395754 3.523905 4.317623 2.505271 4.449739 5.405200 5.612715 6.500648 6.404677 0.000000 6.052766 7.985968 2.417077 2.468424 4.729029 5.222629 3.859072 4.977980 6.341662 5.933898 6.956712 7.126260 1.519603 0.000000 6.582402 8.208972 3.380860 3.115797 5.594542 5.901565 4.499096 5.700212 6.802772 6.449199 7.298500 7.450750 2.514235 1.523121 0.000000 1.450128 2.541674 8.453505 6.460117 6.161413 4.848268 6.882711 3.653824 5.107970 2.424265 2.933508 4.323885 7.402474 7.299611 7.674227 0.000000 4.304764 1.447594 9.682078 7.455351 6.561258 5.086242 7.253134 4.859508 4.255443 3.698334 2.420099 2.855437 8.773232 9.169138 9.294960 3.867802 0.000000 5.646276 6.195652 4.444640 3.439033 1.109657 2.157820 2.172519 3.362181 2.702187 4.535190 4.820049 4.070908 4.373274 5.694050 6.550652 6.922859 6.886036 0.000000 4.811711 6.167693 3.631872 2.721884 1.110675 2.162763 2.181773 2.656872 3.399281 4.037637 4.825990 4.566162 3.402634 4.505425 5.618986 6.220631 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122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13228 0.85939 0.94338 0.89222 1.16077 1.01293 1.27782 0.33269 0.20065 0.44778 1.13227 0.85939 0.93982 0.89906 1.04915 1.17684 1.22868 0.23312 0.38335 0.39533 1.13242 0.85929 0.96944 0.83127 1.18796 1.19260 1.03747 0.35676 0.32435 0.34669 1.15918 0.83118 0.82447 0.70484 0.98692 0.96934 1.15202 0.14727 0.16127 0.44109 1.17424 0.81416 0.72233 0.68768 0.87380 0.92284 0.89108 0.09066 0.21531 0.16028 1.17435 0.81398 0.75505 0.36490 0.87855 0.90764 0.81997 -0.07298 -0.24022 0.05124 1.17433 0.81427 0.73117 0.63206 0.91292 0.79658 0.91623 0.12903 0.10444 0.17038 1.17430 0.81397 0.74606 0.55469 0.88346 0.92094 0.84509 0.23939 0.14735 0.25150 1.17431 0.81403 0.74488 0.55556 0.87882 0.92919 0.83403 0.12028 0.21113 0.19591 1.17437 0.81389 0.77201 0.30184 0.92740 0.77804 0.86033 0.05253 -0.01619 0.13224 1.17434 0.81397 0.76751 0.29806 0.80238 0.91191 0.85943 0.02007 0.01224 0.12931 1.17428 0.81407 0.74659 0.51338 0.90653 0.90080 0.84865 0.14617 0.04200 0.23929 1.17453 0.81412 0.79386 0.22822 0.83279 0.91150 0.75371 0.07327 0.05840 0.13425 1.17423 0.81422 0.72510 0.64377 0.93105 0.87334 0.88587 0.22799 0.11951 0.09692 1.17422 0.81439 0.72744 0.66799 0.92784 0.93000 0.86245 0.22456 0.23453 0.11362 1.17434 0.81419 0.75417 0.67214 0.80903 0.87076 0.96388 0.10667 0.15250 0.18622 1.17433 0.81426 0.75121 0.67998 0.81897 0.93121 0.89933 0.12964 0.18708 0.15151 0.51106 0.27780 0.51009 0.26428 0.50161 0.24211 0.51284 0.26431 0.51436 0.20521 0.51977 0.24136 0.49869 0.18271 0.51867 0.23954 0.51107 0.27591 0.50612 0.25519 0.51475 0.27292 0.51398 0.26075 0.51165 0.25250 0.51615 0.25491 0.51520 0.25077 0.51835 0.26206 0.51649 0.25601 0.51716 0.25738 0.51491 0.24492 -5.6095 1.1606 -2.8841 6.4134 -105.6478 -96.3544 -101.6247 9.6250 1.3356 1.5985 -4.4388 4.8546 -0.4158 9.6250 1.3356 1.5985 -245.2135 -10.3599 16.1049 -30.2023 62.9728 -59.8743 -29.8104 -3.3075 3.4000 2.8856 -5917.5283 -1387.9611 -564.1501 480.1684 -218.0415 171.4610 68.2203 -155.6063 62.6480 -1182.1203 -1022.9210 -345.9742 75.2526 -61.2976 78.8390 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:15,17,16,14,9,12,5,7,8,6,11,10,13,4,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:36OOO1NCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s1s8;s2s10;s9s11;s3s4;s13;s14;s1;s2;s5;s5;s7;s7;s8;s9;s4;s12;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.857126 0.000000 7.159130 8.708341 0.000000 5.160981 6.417166 2.330136 0.000000 4.946054 5.789281 4.007743 2.517605 0.000000 3.718049 4.269299 5.071463 3.057317 1.522069 0.000000 5.652854 6.498592 2.870229 1.468746 1.556583 2.563675 0.000000 2.393521 3.711675 5.392519 3.355629 2.558497 1.418125 3.441515 0.000000 4.231490 3.771052 6.133912 4.044514 2.559241 1.415674 3.376718 2.427868 0.000000 1.405457 2.416649 6.623621 4.469865 3.867413 2.475660 4.667447 1.411865 2.830364 0.000000 2.506315 1.407617 7.463350 5.191279 4.384953 2.863900 5.153716 2.452055 2.456951 1.429870 0.000000 3.769435 2.493944 7.242220 5.007028 3.860636 2.462177 4.613257 2.808211 1.412761 2.452307 1.415204 0.000000 6.057698 7.629750 1.270344 1.387775 3.607672 4.343344 2.508801 4.472622 5.414797 5.589420 6.453339 6.371334 0.000000 5.955220 7.797099 2.460259 2.470196 4.794635 5.201341 3.864420 4.943352 6.282982 5.819033 6.800989 6.999445 1.534878 0.000000 7.390974 9.129946 2.955485 3.681842 6.107442 6.611855 4.959414 6.447270 7.603492 7.279900 8.184707 8.327479 2.548023 1.544576 0.000000 1.478113 2.921710 8.570539 6.605902 6.124564 4.841242 7.000073 3.600995 5.164557 2.474714 3.109393 4.460995 7.499748 7.373444 8.802551 0.000000 4.320057 1.464889 9.687287 7.364621 6.642731 5.153498 7.292579 4.905437 4.291071 3.751084 2.455007 2.879713 8.643851 8.899319 10.160379 4.283544 0.000000 5.786450 6.292285 4.645379 3.440244 1.107053 2.168130 2.164574 3.407571 2.724254 4.605778 4.894578 4.114166 4.465112 5.771136 6.998388 6.847886 6.981253 0.000000 4.956988 6.268114 3.843514 2.767371 1.105447 2.173310 2.174134 2.704151 3.429985 4.102331 4.895515 4.612105 3.542836 4.645507 6.008867 6.086678 7.272470 1.782407 0.000000 6.617449 7.578291 2.363572 2.069876 2.200210 3.513999 1.103959 4.385775 4.334662 5.682682 6.217695 5.638126 2.533120 4.052905 4.950228 7.952667 8.368753 2.491468 2.499453 0.000000 6.007508 6.383052 3.600871 2.118686 2.189498 2.817584 1.108205 3.873917 3.158597 4.900159 5.092715 4.344243 3.217950 4.481653 5.428739 7.338200 6.980047 2.495115 3.089268 1.792586 0.000000 2.551832 4.560995 4.965723 3.228746 2.787155 2.192167 3.570753 1.095696 3.433088 2.145490 3.428317 3.903232 4.071789 4.405645 5.948249 3.771474 5.856089 3.749410 2.514447 4.359194 4.256776 0.000000 5.327867 4.659206 6.302325 4.404357 2.769436 2.178458 3.435096 3.426954 1.096490 3.926755 3.443094 2.170621 5.750192 6.793934 8.014654 6.237014 4.929864 2.538050 3.767197 4.243137 2.991434 4.351046 0.000000 4.336565 5.584466 3.232415 1.022329 2.821958 2.818165 2.147063 2.819275 3.733311 3.719244 4.450616 4.452131 2.086146 2.588768 3.902479 5.805236 6.571554 3.834242 3.139385 2.991108 2.549347 2.792200 4.289794 0.000000 4.676629 2.763647 8.105670 5.886549 4.726199 3.444529 5.396499 3.902363 2.168352 3.449003 2.180855 1.094265 7.266772 7.924286 9.186536 5.195854 2.551771 4.810575 5.557703 6.388041 4.953454 4.997454 2.482260 5.355717 0.000000 5.240248 6.981635 3.348080 2.548051 4.845368 4.925435 4.015444 4.519978 5.893047 5.176565 6.102472 6.416893 2.191433 1.107037 2.197397 6.662193 8.068907 5.880866 4.835031 4.473539 4.482017 4.102016 6.502504 2.223714 7.316209 0.000000 5.843470 8.009264 2.856716 3.056206 5.021492 5.435308 4.366766 4.989365 6.655277 5.881279 7.027193 7.356982 2.141475 1.108240 2.174976 7.177291 9.223861 6.022859 4.634207 4.507480 5.156222 4.241181 7.249769 3.156184 8.352217 1.779514 0.000000 7.723200 9.156133 3.282921 3.792559 6.287513 6.747825 4.980941 6.722531 7.574359 7.496496 8.237723 8.272727 2.871953 2.200398 1.104805 9.165388 10.062061 7.119233 6.376537 5.007963 5.228650 6.389622 7.898186 3.986834 9.039338 2.540814 3.102440 0.000000 7.626568 9.500510 3.980540 4.567083 6.973012 7.347539 5.924753 7.003970 8.354856 7.707147 8.668051 8.960818 3.505905 2.195198 1.104567 8.974361 10.575147 7.920362 6.816963 5.985234 6.405903 6.440450 8.854583 4.621846 9.834692 2.569362 2.487664 1.790778 0.000000 8.126283 9.925493 2.640362 4.056792 6.316904 7.042818 5.150803 6.986781 8.093331 7.956571 8.893652 8.950148 2.731871 2.178879 1.102951 9.533293 10.967223 7.117983 6.123692 4.903283 5.700074 6.428407 8.422086 4.506127 9.822665 3.102952 2.543690 1.784482 1.796238 0.000000 2.132428 3.384259 8.762322 6.879328 6.024763 4.813764 7.100895 3.669017 5.162064 2.762269 3.385058 4.569780 7.791242 7.817277 9.304817 1.107304 4.658792 6.636002 5.896683 7.992755 7.502039 3.809352 6.185935 6.192454 5.305825 7.223993 7.552046 9.721108 9.543812 9.943500 0.000000 2.137937 2.262883 9.240326 7.143554 6.639729 5.232213 7.477299 4.148769 5.268990 2.817148 2.934292 4.303856 8.133497 8.029037 9.418072 1.101644 3.458636 7.296953 6.758975 8.490029 7.665828 4.542517 6.299547 6.288891 4.842058 7.234361 7.949214 9.674989 9.599847 10.206428 1.809589 0.000000 2.055111 3.859688 8.901781 7.073252 6.853386 5.671225 7.637844 4.332541 6.130814 3.341408 4.115563 5.486567 7.812100 7.486632 8.857757 1.100700 5.190429 7.655105 6.706009 8.551979 8.050608 4.273503 7.218198 6.258142 6.240257 6.766153 7.184711 9.293891 8.898660 9.606314 1.806390 1.812725 0.000000 4.861752 2.135247 10.043235 7.755910 6.682232 5.237749 7.486851 5.163746 4.240415 4.139926 2.793933 2.880767 9.083016 9.487944 10.796927 4.726639 1.107421 6.859211 7.320905 8.518761 7.166043 6.156474 4.742487 7.058193 2.342308 8.737836 9.789607 10.716993 11.282788 11.536704 4.855189 3.964370 5.717426 0.000000 4.792776 2.131485 9.412619 7.090683 6.569795 5.153858 7.012582 5.088423 4.177444 4.088946 2.762478 2.849934 8.377353 8.659501 9.822097 5.034277 1.107115 6.896928 7.320523 8.087477 6.556644 6.081431 4.686237 6.310220 2.355002 7.813682 9.110137 9.609776 10.270746 10.645178 5.501080 4.288935 5.909471 1.810176 0.000000 4.740139 2.047790 10.563241 8.240162 7.645172 6.138448 8.277171 5.736686 5.359730 4.463314 3.331346 3.952566 9.470644 9.594402 10.829218 4.448526 1.099955 8.032004 8.220701 9.364660 7.989097 6.606781 6.027128 7.389932 3.645600 8.702985 9.884921 10.740094 11.156799 11.686703 4.908910 3.453917 5.214244 1.804612 1.804753 0.000000 0.7544448 0.1999384 0.1774894 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= 202 202 202 202 202 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8635 LenP2D= 27548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.32D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 202 202 202 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -785.818189557185 -785.830873700427 -0.012684143242 -786.057549262810 -0.226675562383 -785.965378548108 0.092170714702 -786.148957243957 -0.183578695849 -786.161832094854 -0.012874850897 -786.162794353917 -0.000962259063 -786.162959475622 -0.000165121705 -786.162966884916 -0.000007409295 -786.163150985280 -0.000184100364 -786.163149862478 0.000001122802 -786.163151509081 -0.000001646604 -786.163151508599 0.000000000482 -786.163151536641 -0.000000028041 -786.163151542299 -0.000000005658 -786.163151542452 -0.000000000153 -786.163151542472 -0.000000000020 -786.163151542461 0.000000000010 -786.163151542 18 7.831263292597e+02 -4.235098177797e+03 1.465690626199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.20694500e+00 4.56611955e-01 -1.13470182e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001670952 0.004996423 0.002111216 -0.007420000 -0.001017919 -0.005354976 0.045383788 -0.044545132 0.028465911 0.001375223 -0.011267330 0.003521427 0.001660735 -0.007281036 0.010711886 0.006507006 -0.002077785 0.009204027 0.010454958 -0.004438308 -0.004217244 0.000070175 -0.007594977 -0.002845339 -0.002226999 -0.005744200 -0.003633217 0.010472856 -0.006805817 0.002892612 0.006357767 0.010122087 0.006589592 -0.001609131 -0.007353674 -0.003453447 -0.042281062 0.034380477 -0.020495639 0.004945702 0.007522105 0.012493503 0.003165298 0.004070292 -0.009578283 0.002710127 0.016515143 0.005241269 -0.002145545 0.012817382 0.001096171 0.000263086 -0.000105248 -0.003475183 0.001544003 0.000342321 -0.004120633 -0.003456604 0.010189626 -0.003720963 -0.000642034 0.000296326 0.003489724 0.000872935 0.002456252 0.002321913 0.001154100 -0.005472641 -0.000137953 -0.001571808 0.006372049 -0.002395464 -0.003777184 -0.001609309 -0.002627121 -0.002599677 -0.000692843 -0.001783852 -0.004275973 -0.003760441 -0.003219688 -0.005004443 -0.000712972 -0.003020266 0.001493285 0.005194598 -0.000787166 0.002533165 -0.002977578 -0.000545725 -0.005282581 0.003237952 0.000118668 -0.003753996 0.004558209 -0.001710558 -0.004647042 0.006595171 -0.000421680 -0.005086745 -0.007382058 0.001565351 -0.000523515 -0.005192103 -0.007702282 -0.006330822 -0.003635040 -0.004576588 0.045383788 0.010151009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -786.180235750646 -786.180306922503 -0.000071171856 -786.180306152326 0.000000770176 -786.180397985044 -0.000091832718 -786.180397352786 0.000000632258 -786.180398288576 -0.000000935790 -786.180398303388 -0.000000014812 -786.180398312748 -0.000000009361 -786.180398313441 -0.000000000693 -786.180398313500 -0.000000000059 -786.180398313518 -0.000000000018 -786.180398314 11 7.823146595664e+02 -4.193557415751e+03 1.445425676153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802465 -18.780381 -18.717354 -14.016132 -9.987210 -9.970520 -9.963891 -9.960494 -9.936415 -9.928482 -9.915269 -9.914020 -9.908111 -9.905216 -9.903738 -9.900393 -9.877663 -0.979269 -0.950583 -0.930199 -0.833170 -0.781527 -0.717814 -0.694803 -0.686658 -0.670831 -0.641508 -0.617698 -0.589218 -0.555271 -0.554935 -0.523472 -0.515549 -0.485639 -0.455024 -0.448884 -0.438140 -0.422986 -0.417137 -0.412718 -0.400815 -0.398919 -0.394100 -0.385668 -0.381304 -0.373770 -0.367579 -0.344176 -0.340422 -0.336290 -0.332721 -0.321091 -0.307587 -0.304707 -0.302244 -0.298227 -0.287291 -0.283785 -0.274969 -0.243837 -0.214075 -0.206278 -0.189806 -0.186368 -0.040494 -0.031672 -0.008648 0.023273 0.056075 0.063967 0.080154 0.085962 0.098301 0.107152 0.110291 0.115716 0.123455 0.124128 0.132949 0.139020 0.144617 0.150523 0.158660 0.159433 0.169092 0.172083 0.174285 0.176483 0.181721 0.184798 0.188127 0.188970 0.198349 0.201029 0.205381 0.206506 0.213020 0.223822 0.237181 0.243235 0.257745 0.259694 0.270048 0.274121 0.280222 0.285578 0.292760 0.295845 0.305817 0.310833 0.312975 0.324095 0.330914 0.335821 0.346717 0.358855 0.367798 0.372806 0.380142 0.389628 0.396793 0.407833 0.410402 0.416529 0.421376 0.430086 0.435104 0.440049 0.452667 0.462452 0.471291 0.499482 0.512092 0.519095 0.524093 0.543820 0.564712 0.589347 0.612869 0.628797 0.635880 0.636857 0.658892 0.679316 0.692293 0.721055 0.751992 0.769823 0.774720 0.780694 0.813680 0.827577 0.839687 0.862352 0.868868 0.879881 0.899349 0.913372 0.932572 0.946859 0.951979 0.967373 0.986719 1.005338 1.006034 1.028777 1.045153 1.054339 1.066646 1.071389 1.084206 1.091880 1.097913 1.102510 1.127936 1.134036 1.147758 1.149732 1.168946 1.185037 1.205673 1.207280 1.277712 1.313303 1.322059 1.346475 1.432393 1.476418 1.694433 1.745573 1.786525 22.288904 22.415594 22.505317 22.521479 22.526233 22.566552 22.583568 22.599267 22.644495 22.650435 22.664629 22.707787 22.785848 31.490463 41.552032 41.559422 41.570206 29.116535 29.117320 29.117895 22.045784 15.958798 15.956167 15.956141 15.958332 15.958602 15.958697 15.955669 15.954467 15.954714 15.953618 15.956707 15.957089 15.957838 2.500509 2.580511 2.443833 2.084884 1.568144 1.574588 1.496500 1.659000 1.569947 1.625920 1.642504 1.547889 1.455712 1.521681 1.554579 1.597754 1.511436 1.248532 1.633108 1.358501 1.168844 1.320418 1.292484 1.261356 1.188696 1.068259 1.426486 1.163118 1.236814 1.289882 1.179370 1.777117 1.325526 1.331005 1.387701 1.546115 1.435212 1.631901 1.602297 1.360214 1.918566 1.538972 1.907755 1.652526 1.960097 2.268497 1.908195 1.489241 1.669351 2.096690 1.958956 1.931968 1.234669 1.298945 1.467742 1.441644 1.289540 1.154465 1.253018 1.101629 1.315355 1.328325 1.283536 1.446952 1.452338 1.207030 1.357651 1.456995 1.347975 1.429411 1.229205 1.310211 1.146857 1.193238 1.142857 1.395705 1.278191 1.312713 1.577842 1.248861 1.914066 1.415609 1.298634 1.269121 1.130300 1.332460 1.271380 1.387897 1.702538 1.638344 1.704717 1.535380 2.144343 1.499637 2.129979 1.452630 1.561454 1.523266 2.135244 2.169111 1.828329 2.237705 1.835812 1.879285 1.843521 2.106219 2.261271 2.063286 2.337469 2.593843 1.860031 1.937249 1.684281 1.891475 1.680447 2.321558 2.390698 2.353850 2.284227 2.112048 2.947152 2.134434 2.448258 2.021321 2.282936 2.077618 2.380535 2.195603 2.569946 2.358463 2.616761 2.566817 2.602191 2.691111 2.601471 2.820891 2.854035 2.869792 2.798926 2.958076 2.913499 2.979988 2.866022 2.925179 2.899034 2.897040 2.948059 2.829400 2.634133 2.545567 2.710088 2.702407 2.862741 2.705213 2.687270 2.584658 2.588712 2.830067 2.695167 2.762114 2.748157 2.701110 2.898593 2.758938 2.851154 2.771909 2.850836 2.630603 2.717695 3.331262 3.196669 5.146124 5.406836 5.404366 57.408339 57.407860 57.390565 57.399835 57.405319 57.405365 57.402246 57.407770 57.394452 57.379173 57.381038 57.397924 57.384177 80.073914 105.841787 105.841587 105.845550 7.823146595664D+02 PT4949.300S 2017-12-18T10:43:02.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.259902 -0.297007 -0.238249 -0.377591 -0.552390 0.547517 -0.381404 -0.576753 -0.458147 0.203526 0.210781 -0.331762 0.225355 -0.491982 -0.677031 -0.503906 -0.537518 0.211137 0.225630 0.256285 0.222860 0.280426 0.238871 0.318591 0.241796 0.213024 0.238695 0.212326 0.225271 0.235845 0.228942 0.234034 0.219586 0.227506 0.225465 0.240171 0.00000 -9.97052 -9.96389 -9.96049 -9.93642 -9.92848 -9.91527 -9.91402 -9.90811 -9.90522 -9.90374 -9.90039 -9.87766 -0.97927 -0.95058 -0.93020 -0.83317 -0.78153 -0.71781 -0.69480 -0.68666 -0.67083 -0.64151 -0.61770 -0.58922 -0.55527 -0.55493 -0.52347 -0.51555 -0.48564 -0.45502 -0.44888 -0.43814 -0.42299 -0.41714 -0.41272 -0.40082 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13232 0.85942 0.94150 0.90687 1.12149 1.00712 1.30105 0.33053 0.23245 0.46058 1.13232 0.85938 0.94251 0.90555 1.07194 1.17066 1.18908 0.26112 0.38312 0.36859 1.13251 0.85922 0.97168 0.85621 1.15162 1.18766 1.04070 0.34800 0.36919 0.36736 1.15918 0.83115 0.82668 0.70259 0.98159 0.98866 1.13594 0.13860 0.18146 0.43188 1.17426 0.81418 0.72215 0.69172 0.86464 0.92371 0.88880 0.09266 0.21260 0.16238 1.17439 0.81402 0.75321 0.39069 0.87301 0.90180 0.81056 -0.07280 -0.24801 0.07991 1.17431 0.81426 0.73216 0.62868 0.92599 0.79827 0.90925 0.12681 0.09810 0.16167 1.17436 0.81398 0.74751 0.56954 0.88320 0.91801 0.82581 0.23657 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0.51169 0.26665 0.51130 0.26245 0.51304 0.24249 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.293318 -0.284258 -0.284145 -0.377736 -0.547086 0.523218 -0.369504 -0.552726 -0.441742 0.210331 0.214234 -0.331099 0.258898 -0.491826 -0.667072 -0.520063 -0.536188 0.210500 0.222725 0.260656 0.220535 0.273539 0.233601 0.320361 0.238222 0.206404 0.232615 0.214804 0.211512 0.252621 0.211708 0.258404 0.229506 0.221660 0.226242 0.244466 0.00000 -2.42101026e+00 6.19599106e-02 -6.61520396e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1536 0.1575 -1.6814 6.3811 -107.9880 -97.0772 -98.5317 8.8836 1.4333 3.9864 -6.7890 4.1217 2.6673 8.8836 1.4333 3.9864 -264.1261 -22.7254 32.4121 -27.1237 53.6431 -46.6333 -30.4577 -3.2995 20.4902 -10.4784 -6414.3304 -1374.3065 -598.3664 423.7321 -15.3593 154.5224 63.9865 -38.5781 42.8055 -1230.7665 -1045.1756 -346.2172 62.5501 -41.2688 58.2749 0 -786.1803983 8.334E-9 2.977E-5 -5.0474733,3.0644059,1.9830674,6.6047446,1.0656074,2.9637808 C01 [X(C13H19N1O3)] -2.4210103 0.0619599 -0.6615204 @ -0.000016489 0.000029637 -0.000031623 0.000016606 0.000023674 0.000076443 -0.000003139 -0.000028194 -0.000002741 -0.000047122 0.000012627 -0.000013408 0.000027080 -0.000004415 0.000039087 -0.000019580 -0.000060313 -0.000017446 -0.000000281 0.000003260 -0.000006202 -0.000018287 0.000066133 -0.000030350 0.000031992 0.000008125 0.000032135 0.000066410 -0.000030756 0.000036274 -0.000052599 -0.000019587 -0.000047455 -0.000021668 0.000029269 0.000000083 0.000059805 0.000014989 0.000051930 0.000106268 0.000052620 -0.000011290 -0.000145160 -0.000000328 0.000025304 -0.000001818 0.000004562 0.000006396 -0.000001864 -0.000023858 -0.000059115 0.000004210 -0.000001592 -0.000009337 -0.000008588 -0.000009469 0.000003129 0.000006828 0.000008246 -0.000006236 -0.000020268 0.000016647 0.000007201 0.000005834 -0.000012187 0.000003219 -0.000006693 -0.000003706 0.000005634 0.000019080 -0.000004931 -0.000021556 -0.000002448 -0.000007812 -0.000002999 -0.000026596 -0.000022973 -0.000009129 -0.000035521 -0.000000211 -0.000018563 0.000008007 -0.000006298 -0.000000947 0.000034525 -0.000002221 0.000005066 0.000036297 -0.000001889 -0.000018719 -0.000013197 -0.000001841 -0.000002857 -0.000003452 -0.000012250 -0.000004687 0.000008623 -0.000005116 0.000000370 0.000001723 0.000000439 0.000010139 0.000004735 -0.000010776 0.000009014 0.000006746 0.000000493 0.000003236 218.1439999999999 AuxInfo=1/0/N:15,17,16,14,9,12,5,7,8,6,11,10,13,4,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:36OOO1NCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s1s8;s2s10;s9s11;s3s4;s13;s14;s1;s2;s5;s5;s7;s7;s8;s9;s4;s12;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000234679 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:15,17,16,14,9,12,5,7,8,6,11,10,13,4,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:36OOO1NCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s1s8;s2s10;s9s11;s3s4;s13;s14;s1;s2;s5;s5;s7;s7;s8;s9;s4;s12;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28772.inp" -scrdir="/scratch/" chk=000234679-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 000234679 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000036 0.057221 0.017323 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.404710e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1179.6366284368 208 484 208 64 64 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:15,17,16,14,9,12,5,7,8,6,11,10,13,4,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:36OOO1NCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s1s8;s2s10;s9s11;s3s4;s13;s14;s1;s2;s5;s5;s7;s7;s8;s9;s4;s12;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.857126 0.000000 7.159131 8.708341 0.000000 5.160981 6.417165 2.330137 0.000000 4.946054 5.789281 4.007744 2.517605 0.000000 3.718050 4.269299 5.071462 3.057317 1.522069 0.000000 5.652855 6.498592 2.870229 1.468746 1.556583 2.563675 0.000000 2.393522 3.711675 5.392519 3.355629 2.558497 1.418125 3.441515 0.000000 4.231490 3.771052 6.133912 4.044514 2.559241 1.415674 3.376718 2.427868 0.000000 1.405457 2.416649 6.623621 4.469865 3.867413 2.475661 4.667447 1.411865 2.830364 0.000000 2.506316 1.407616 7.463350 5.191279 4.384953 2.863900 5.153716 2.452055 2.456951 1.429870 0.000000 3.769436 2.493944 7.242221 5.007028 3.860636 2.462177 4.613258 2.808211 1.412761 2.452307 1.415205 0.000000 6.057698 7.629749 1.270344 1.387776 3.607672 4.343343 2.508801 4.472622 5.414797 5.589420 6.453339 6.371334 0.000000 5.955220 7.797099 2.460259 2.470197 4.794635 5.201341 3.864420 4.943352 6.282982 5.819033 6.800989 6.999445 1.534878 0.000000 7.390975 9.129946 2.955485 3.681843 6.107442 6.611855 4.959415 6.447270 7.603492 7.279900 8.184708 8.327480 2.548023 1.544576 0.000000 1.478113 2.921710 8.570539 6.605902 6.124564 4.841243 7.000074 3.600996 5.164557 2.474714 3.109394 4.460996 7.499748 7.373444 8.802551 0.000000 4.320057 1.464888 9.687287 7.364620 6.642731 5.153498 7.292580 4.905437 4.291071 3.751083 2.455006 2.879713 8.643851 8.899319 10.160379 4.283544 0.000000 5.786451 6.292285 4.645380 3.440244 1.107053 2.168130 2.164574 3.407571 2.724254 4.605778 4.894579 4.114167 4.465113 5.771137 6.998389 6.847887 6.981253 0.000000 4.956989 6.268115 3.843514 2.767371 1.105447 2.173310 2.174135 2.704152 3.429985 4.102331 4.895516 4.612106 3.542836 4.645508 6.008868 6.086679 7.272471 1.782408 0.000000 6.617449 7.578292 2.363572 2.069876 2.200210 3.513999 1.103959 4.385775 4.334663 5.682682 6.217696 5.638127 2.533120 4.052905 4.950229 7.952668 8.368754 2.491468 2.499453 0.000000 6.007508 6.383052 3.600871 2.118686 2.189498 2.817583 1.108205 3.873917 3.158597 4.900159 5.092715 4.344244 3.217950 4.481653 5.428739 7.338200 6.980047 2.495115 3.089268 1.792586 0.000000 2.551832 4.560995 4.965724 3.228745 2.787156 2.192168 3.570753 1.095696 3.433088 2.145490 3.428317 3.903232 4.071789 4.405645 5.948249 3.771474 5.856088 3.749411 2.514447 4.359194 4.256776 0.000000 5.327867 4.659206 6.302325 4.404356 2.769436 2.178458 3.435096 3.426954 1.096490 3.926755 3.443094 2.170621 5.750192 6.793934 8.014654 6.237014 4.929864 2.538050 3.767197 4.243137 2.991434 4.351046 0.000000 4.336565 5.584465 3.232416 1.022329 2.821958 2.818164 2.147064 2.819275 3.733311 3.719244 4.450616 4.452131 2.086147 2.588768 3.902479 5.805236 6.571553 3.834243 3.139385 2.991109 2.549347 2.792199 4.289793 0.000000 4.676629 2.763647 8.105670 5.886549 4.726199 3.444529 5.396499 3.902362 2.168352 3.449003 2.180855 1.094265 7.266772 7.924286 9.186537 5.195855 2.551771 4.810575 5.557704 6.388041 4.953455 4.997454 2.482260 5.355717 0.000000 5.240248 6.981635 3.348080 2.548051 4.845367 4.925435 4.015444 4.519978 5.893047 5.176565 6.102473 6.416893 2.191433 1.107037 2.197397 6.662193 8.068906 5.880866 4.835031 4.473539 4.482016 4.102016 6.502504 2.223713 7.316209 0.000000 5.843471 8.009264 2.856716 3.056207 5.021492 5.435309 4.366767 4.989366 6.655277 5.881280 7.027194 7.356983 2.141475 1.108241 2.174977 7.177291 9.223861 6.022860 4.634207 4.507481 5.156222 4.241181 7.249769 3.156185 8.352218 1.779515 0.000000 7.723200 9.156133 3.282921 3.792559 6.287512 6.747824 4.980940 6.722531 7.574359 7.496496 8.237723 8.272727 2.871953 2.200398 1.104805 9.165388 10.062061 7.119233 6.376537 5.007963 5.228650 6.389621 7.898185 3.986834 9.039338 2.540814 3.102440 0.000000 7.626569 9.500510 3.980540 4.567084 6.973012 7.347539 5.924754 7.003970 8.354857 7.707148 8.668052 8.960819 3.505906 2.195198 1.104567 8.974361 10.575147 7.920363 6.816963 5.985234 6.405903 6.440450 8.854583 4.621847 9.834693 2.569362 2.487664 1.790779 0.000000 8.126283 9.925493 2.640362 4.056792 6.316904 7.042817 5.150803 6.986781 8.093331 7.956571 8.893652 8.950149 2.731871 2.178878 1.102950 9.533293 10.967222 7.117983 6.123692 4.903283 5.700073 6.428406 8.422085 4.506127 9.822665 3.102952 2.543690 1.784481 1.796238 0.000000 2.132428 3.384259 8.762322 6.879328 6.024763 4.813765 7.100896 3.669018 5.162064 2.762269 3.385058 4.569780 7.791242 7.817277 9.304817 1.107305 4.658791 6.636002 5.896683 7.992756 7.502039 3.809352 6.185935 6.192453 5.305825 7.223993 7.552046 9.721108 9.543813 9.943500 0.000000 2.137937 2.262883 9.240326 7.143553 6.639729 5.232213 7.477300 4.148770 5.268990 2.817148 2.934291 4.303856 8.133497 8.029038 9.418072 1.101644 3.458636 7.296953 6.758975 8.490029 7.665828 4.542517 6.299546 6.288891 4.842058 7.234362 7.949214 9.674989 9.599848 10.206428 1.809589 0.000000 2.055111 3.859688 8.901781 7.073251 6.853387 5.671226 7.637845 4.332542 6.130814 3.341408 4.115563 5.486567 7.812100 7.486632 8.857757 1.100700 5.190429 7.655105 6.706010 8.551979 8.050608 4.273504 7.218198 6.258141 6.240257 6.766153 7.184712 9.293891 8.898660 9.606314 1.806391 1.812725 0.000000 4.861752 2.135247 10.043235 7.755909 6.682232 5.237749 7.486851 5.163745 4.240414 4.139926 2.793933 2.880766 9.083016 9.487944 10.796927 4.726639 1.107421 6.859211 7.320905 8.518761 7.166043 6.156474 4.742487 7.058192 2.342308 8.737835 9.789608 10.716993 11.282788 11.536703 4.855189 3.964370 5.717426 0.000000 4.792777 2.131484 9.412620 7.090684 6.569796 5.153859 7.012583 5.088423 4.177445 4.088946 2.762479 2.849935 8.377354 8.659501 9.822098 5.034278 1.107115 6.896929 7.320524 8.087478 6.556645 6.081432 4.686237 6.310221 2.355003 7.813682 9.110138 9.609776 10.270747 10.645178 5.501080 4.288935 5.909471 1.810176 0.000000 4.740138 2.047790 10.563241 8.240162 7.645172 6.138448 8.277171 5.736685 5.359730 4.463314 3.331346 3.952566 9.470644 9.594402 10.829219 4.448526 1.099955 8.032004 8.220702 9.364661 7.989098 6.606781 6.027128 7.389932 3.645600 8.702985 9.884921 10.740094 11.156800 11.686703 4.908909 3.453916 5.214243 1.804612 1.804753 0.000000 C13H19NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:15,17,16,14,9,12,5,7,8,6,11,10,13,4,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:36OOO1NCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s1s8;s2s10;s9s11;s3s4;s13;s14;s1;s2;s5;s5;s7;s7;s8;s9;s4;s12;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7544447 0.1999384 0.1774894 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= 9870 NPrTT= 49869 LenC2= 8635 LenP2D= 27548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.32D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 202 202 202 202 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -785.847449904538 -785.799503156144 0.047946748394 -786.047290751136 -0.247787594993 -786.021955532915 0.025335218221 -786.151144499286 -0.129188966371 -786.178922511109 -0.027778011823 -786.180013901963 -0.001091390854 -786.180324506201 -0.000310604238 -786.180337880670 -0.000013374469 -786.180405751734 -0.000067871064 -786.180405067955 0.000000683779 -786.180406143905 -0.000001075950 -786.180406165411 -0.000000021506 -786.180406201507 -0.000000036097 -786.180406206750 -0.000000005243 -786.180406206972 -0.000000000222 -786.180406206981 -0.000000000009 -786.180406206954 0.000000000026 -786.180406207 18 7.823145653212e+02 -4.193557285533e+03 1.445425685568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 402653184 MDV= 166264211 LenX= 166264211 LenY= 166220506 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812869. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.22D-15 1.00D-09 XBig12= 3.03D+02 8.83D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.22D-15 1.00D-09 XBig12= 9.35D+01 1.96D+00. 108 vectors produced by pass 2 Test12= 9.22D-15 1.00D-09 XBig12= 3.49D-01 5.66D-02. 108 vectors produced by pass 3 Test12= 9.22D-15 1.00D-09 XBig12= 1.09D-04 9.29D-04. 61 vectors produced by pass 4 Test12= 9.22D-15 1.00D-09 XBig12= 9.58D-09 9.61D-06. 3 vectors produced by pass 5 Test12= 9.22D-15 1.00D-09 XBig12= 5.36D-13 8.90D-08. 2 vectors produced by pass 6 Test12= 9.22D-15 1.00D-09 XBig12= 3.25D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 498 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.550 10.419 166.335 21.969 -6.853 115.804 326.994 33.984 310.083 63.303 -19.959 193.510 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2077.300S 2017-12-18T10:51:56.000+01:00 -18.80247 -18.78038 -18.71736 -14.01613 -9.98720 -9.97051 -9.96389 -9.96049 -9.93641 -9.92848 -9.91527 -9.91402 -9.90811 -9.90522 -9.90374 -9.90039 -9.87766 -0.97927 -0.95058 -0.93020 -0.83317 -0.78153 -0.71781 -0.69480 -0.68666 -0.67083 -0.64151 -0.61770 -0.58922 -0.55527 -0.55493 -0.52347 -0.51555 -0.48564 -0.45502 -0.44888 -0.43814 -0.42299 -0.41714 -0.41272 -0.40081 -0.39892 -0.39410 -0.38567 -0.38130 -0.37377 -0.36758 -0.34417 -0.34042 -0.33629 -0.33272 -0.32109 -0.30759 -0.30471 -0.30224 -0.29823 -0.28729 -0.28378 -0.27497 -0.24383 -0.21407 -0.20627 -0.18981 -0.18636 -0.04050 -0.03167 -0.00864 0.02327 0.05608 0.06397 0.08015 0.08596 0.09830 0.10715 0.11030 0.11570 0.12347 0.12413 0.13295 0.13903 0.14462 0.15052 0.15867 0.15944 0.16910 0.17208 0.17428 0.17648 0.18172 0.18480 0.18813 0.18898 0.19835 0.20103 0.20538 0.20651 0.21303 0.22383 0.23718 0.24322 0.25774 0.25969 0.27005 0.27413 0.28025 0.28558 0.29276 0.29584 0.30583 0.31083 0.31299 0.32410 0.33092 0.33586 0.34673 0.35886 0.36780 0.37282 0.38015 0.38963 0.39679 0.40782 0.41040 0.41656 0.42136 0.43009 0.43513 0.44007 0.45268 0.46249 0.47128 0.49949 0.51209 0.51910 0.52412 0.54382 0.56470 0.58936 0.61288 0.62880 0.63588 0.63686 0.65889 0.67930 0.69228 0.72105 0.75199 0.76981 0.77473 0.78070 0.81370 0.82757 0.83970 0.86235 0.86886 0.87987 0.89936 0.91337 0.93257 0.94686 0.95198 0.96737 0.98672 1.00535 1.00605 1.02878 1.04517 1.05434 1.06666 1.07139 1.08422 1.09188 1.09791 1.10251 1.12794 1.13405 1.14778 1.14975 1.16895 1.18506 1.20569 1.20730 1.27773 1.31332 1.32207 1.34648 1.43242 1.47644 1.69447 1.74558 1.78654 22.28890 22.41560 22.50532 22.52148 22.52623 22.56655 22.58357 22.59926 22.64449 22.65044 22.66463 22.70778 22.78585 31.49047 41.55203 41.55942 41.57020 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.293335 -0.284281 -0.284161 -0.377859 -0.546950 0.523142 -0.369717 -0.552712 -0.441688 0.210361 0.214361 -0.331287 0.259103 -0.491851 -0.667073 -0.520036 -0.536084 0.210503 0.222709 0.260683 0.220603 0.273535 0.233567 0.320364 0.238246 0.206421 0.232605 0.214795 0.211520 0.252629 0.211704 0.258397 0.229498 0.221623 0.226209 0.244460 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C C C C C C C C C C -0.293335 -0.284281 -0.284161 -0.057496 -0.113737 0.523142 0.111568 -0.279177 -0.208122 0.210361 0.214361 -0.093041 0.259103 -0.052826 0.011871 0.179563 0.156208 0.00000 2.43734103e+00 -1.51639381e-01 5.81861883e-01 2.05549797e+02 1.04186222e+01 1.66335327e+02 2.19688445e+01 -6.85340231e+00 1.15803742e+02 -5.3849 0.0005 0.0005 0.0006 4.7756 8.6775 17.3934 27.2769 33.0713 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9090 27.2743 32.9559 49.1646 63.0327 73.0585 92.5145 110.9545 121.5153 152.4444 196.7195 198.9016 205.6078 227.6142 250.5615 270.2881 297.9191 310.6508 345.0084 353.3455 417.0550 446.8058 454.4813 482.5710 511.5551 558.5302 590.3381 598.5265 642.3883 676.3436 698.5753 712.2526 732.6848 790.6775 801.9245 817.0431 865.6518 883.9807 901.1224 927.7518 964.5736 985.6675 995.1517 1011.6726 1040.6538 1055.9053 1077.8424 1108.2922 1111.3344 1111.4518 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