Gaussian 09 GINC-KIMIK2029 CBGUSER 000282165 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.12659999999994 0 1 AuxInfo=1/0/N:12,13,11,5,14,10,7,4,15,9,8,6,3,2,1/CRV:1.3,2.3/rA:37OOOCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s5;s1s7;s2;s9;s10;s11;s12;s13;s3s14;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17040.inp" -scrdir="/scratch/" chk=000282165.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000282165 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 6 8 6 9 15 37 5 6 16 17 7 18 19 20 8 21 22 23 24 10 25 26 11 27 28 12 29 30 13 31 14 32 15 33 34 35 36 1.4528 1.4408 1.4194 1.4548 1.4358 0.98 1.5305 1.5307 1.1115 1.1054 1.5333 1.1071 1.1069 1.106 1.5298 1.1089 1.105 1.1056 1.1042 1.5295 1.1019 1.1046 1.535 1.1107 1.1058 1.4999 1.1189 1.1071 1.3366 1.0893 1.4986 1.0941 1.5331 1.1106 1.1088 1.1059 1.1048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 6 6 15 5 5 5 6 6 16 4 4 4 7 7 18 1 1 1 2 2 4 5 5 5 8 8 21 1 1 1 7 7 23 2 2 2 10 10 25 9 9 9 11 11 27 10 10 10 12 12 29 11 11 13 12 12 14 13 13 13 15 15 33 3 3 3 14 14 35 1 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 9 37 6 16 17 16 17 17 7 18 19 18 19 19 2 4 20 4 20 20 8 21 22 21 22 22 7 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 31 14 32 32 15 33 34 33 34 34 14 35 36 35 36 36 114.6972 116.8647 110.072 110.7853 110.5022 111.3659 108.5182 109.9227 105.5853 110.2699 110.3197 109.8023 110.2924 110.1205 105.9516 104.658 112.8107 107.4322 104.4414 111.5878 115.4245 110.3271 109.6007 110.7369 109.4768 110.3105 106.3019 111.6685 101.9417 108.2958 112.4146 112.0335 109.9767 106.8186 111.0131 103.6853 112.4824 112.0412 110.3986 112.2011 108.4558 109.8424 109.0154 110.739 106.3875 111.7971 108.2518 109.9399 110.9804 109.9555 105.726 122.5266 115.1748 122.2981 123.5153 121.157 115.3218 111.1401 111.3972 109.8405 109.0452 109.8966 105.3589 111.3951 102.7065 108.2267 112.1214 112.1767 109.7505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 8 8 8 6 6 6 9 9 9 6 6 6 37 37 37 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 21 21 21 22 22 22 2 2 2 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 29 29 30 30 11 11 31 31 12 12 12 32 32 32 13 13 13 33 33 33 34 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 6 6 6 8 8 8 6 6 6 9 9 9 15 15 15 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 4 20 7 23 24 1 4 20 10 25 26 14 35 36 7 18 19 7 18 19 7 18 19 1 2 20 1 2 20 1 2 20 8 21 22 8 21 22 8 21 22 1 23 24 1 23 24 1 23 24 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 13 31 13 31 14 32 14 32 15 33 34 15 33 34 3 35 36 3 35 36 3 35 36 -166.0294 -53.0962 75.2368 54.8824 175.1078 -68.934 -61.3151 179.9234 54.5663 122.9993 0.0391 -118.5044 47.9634 168.1579 -75.8048 -53.0957 68.9772 -174.6112 67.2105 -170.7166 -54.305 -175.7699 -53.697 62.7145 51.4919 164.5576 -72.5482 -69.9892 43.0765 165.9707 175.0005 -71.9338 50.9604 55.1546 -65.4663 177.57 -66.9345 172.4446 55.481 176.4809 55.86 -61.1036 -55.4747 -169.3485 66.2072 65.2204 -48.6534 -173.0977 -178.1403 67.9859 -56.4584 -81.863 38.6142 154.5035 40.1772 160.6544 -83.4563 165.243 -74.2798 41.6095 -75.0949 47.448 162.4871 164.7525 -72.7045 42.3346 48.0355 170.5784 -74.3825 101.6125 -78.136 -19.3592 160.8923 -135.9784 44.2731 -179.2891 -0.2141 0.4416 179.5166 107.5085 -14.3128 -130.6598 -71.6157 166.563 50.216 -73.376 172.1506 48.1218 49.8052 -64.6681 171.303 164.825 50.3517 -73.6772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44932 LenC2= 8364 LenP2D= 27209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.24D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00329 0.00434 0.00445 0.00543 0.00600 0.00772 0.00866 0.01036 0.01340 0.01649 0.01980 0.02098 0.02655 0.02837 0.03318 0.03731 0.04088 0.04220 0.04602 0.04703 0.04839 0.04985 0.05076 0.05140 0.05350 0.05522 0.05600 0.05678 0.05736 0.05831 0.06092 0.06301 0.07136 0.07817 0.07881 0.07936 0.08059 0.08505 0.08752 0.09181 0.09391 0.09796 0.09903 0.11353 0.11389 0.11600 0.11913 0.12364 0.12596 0.12866 0.13954 0.14285 0.14752 0.15475 0.15900 0.16139 0.16968 0.19536 0.19619 0.21589 0.21752 0.22216 0.22560 0.23145 0.25682 0.27617 0.28178 0.28498 0.28912 0.29497 0.29730 0.31198 0.31511 0.31828 0.32154 0.32459 0.32574 0.32592 0.32674 0.32753 0.32797 0.32914 0.32933 0.32939 0.33027 0.33077 0.33099 0.33114 0.33146 0.33186 0.33234 0.33364 0.33648 0.33945 0.34310 0.34770 0.36637 0.37541 0.39492 0.40737 0.48785 0.52890 0.61650 0.87261 6.48079 RFO step: Lambda=-1.93978113D-07. 1 2 0.00117038 0.00000081 0.00000048 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.82485 2.80302 2.69008 2.80732 2.75778 1.89507 2.92767 2.89413 2.08963 2.08883 2.92516 2.09749 2.08868 2.11727 2.90620 2.09158 2.09262 2.08204 2.10247 2.89371 2.09012 2.10021 2.93854 2.09159 2.09614 2.86209 2.08771 2.09698 2.56719 2.08379 2.85774 2.08350 2.93430 2.09052 2.10071 2.08704 2.10478 1.94124 1.98928 1.92912 1.92551 1.93137 1.93976 1.87973 1.90306 1.88279 1.93702 1.90840 1.91811 1.90625 1.92948 1.86299 1.89346 1.91769 1.85379 1.90928 1.94339 1.94490 1.92638 1.91818 1.93029 1.90110 1.90943 1.87760 1.92377 1.82645 1.90513 1.97131 1.93005 1.90371 1.88129 1.90307 1.89776 1.93579 1.93922 1.90591 1.97589 1.91034 1.87805 1.90875 1.91660 1.87118 1.96459 1.90009 1.88489 1.91196 1.92622 1.87361 2.17369 2.03548 2.07335 2.18974 2.06553 2.02666 1.95316 1.92340 1.92874 1.90331 1.87703 1.87596 1.97455 1.84098 1.94072 1.91193 1.90575 1.88708 3.11740 -1.07925 1.02651 1.07192 -3.08686 -1.05113 -1.21489 2.97651 0.81909 3.07634 0.97353 -1.10293 1.25125 -2.94235 -0.90081 -0.93551 1.16850 -3.07517 1.14299 -3.03619 -0.99667 -3.04866 -0.94465 1.09486 0.99825 3.07510 -1.05156 -1.11138 0.96546 3.12199 3.13314 -1.07320 1.08332 0.92543 -1.17175 3.04089 -1.17986 3.00615 0.93561 3.05849 0.96131 -1.10923 -0.98608 -3.02212 1.12211 1.12134 -0.91470 -3.05366 -3.11390 1.13325 -1.00571 -1.05877 1.07543 3.10327 1.02336 -3.12563 -1.09779 -3.13643 -1.00223 1.02561 -0.97188 1.15149 -3.10267 -3.10696 -0.98359 1.04544 1.12746 -3.03236 -1.00333 2.09009 -1.01161 -0.02651 -3.12821 -2.08584 1.09564 -3.06475 0.02071 0.03615 3.12161 2.11873 -0.00228 -2.07312 -0.96784 -3.08886 1.12350 -1.10419 3.13058 1.06703 1.02835 -1.02007 -3.08361 3.05760 1.00918 -1.05436 0.00003 -0.00019 -0.00005 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00003 -0.00008 0.00000 0.00003 0.00002 0.00002 -0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00007 0.00002 0.00002 0.00002 0.00004 -0.00003 -0.00009 0.00002 0.00004 0.00003 0.00002 -0.00002 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00012 0.00000 -0.00001 0.00005 -0.00003 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00005 0.00000 -0.00001 0.00001 0.00002 -0.00005 0.00002 0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00006 -0.00002 0.00005 -0.00002 0.00000 0.00002 -0.00004 -0.00011 0.00000 0.00000 -0.00007 0.00000 -0.00004 0.00003 0.00000 0.00008 0.00000 -0.00003 -0.00002 0.00001 -0.00001 0.00005 0.00006 -0.00003 -0.00005 0.00002 0.00000 0.00000 -0.00004 0.00001 -0.00001 0.00002 -0.00005 0.00008 0.00004 0.00006 0.00003 -0.00001 -0.00007 -0.00005 0.00009 0.00006 -0.00013 0.00004 0.00009 -0.00015 -0.00008 -0.00001 0.00005 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0.00076 0.00084 0.00076 0.00028 -0.00044 -0.00014 0.00000 -0.00001 -0.00003 0.00014 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00001 0.00003 0.00006 -0.00005 -0.00002 0.00002 0.00009 -0.00016 0.00000 0.00007 0.00007 0.00006 -0.00009 0.00007 -0.00001 -0.00007 0.00000 0.00001 -0.00006 0.00005 -0.00009 0.00001 0.00003 -0.00007 -0.00001 0.00000 -0.00004 -0.00026 0.00004 -0.00006 -0.00008 0.00004 -0.00004 0.00009 -0.00003 -0.00003 -0.00002 -0.00005 0.00006 0.00007 0.00015 -0.00012 -0.00020 0.00005 0.00015 -0.00002 -0.00016 -0.00001 0.00008 0.00008 -0.00013 0.00015 0.00016 0.00021 0.00015 -0.00006 -0.00024 -0.00019 -0.00013 -0.00006 0.00012 0.00017 0.00003 -0.00012 -0.00005 0.00007 0.00009 -0.00009 0.00001 -0.00003 0.00000 -0.00005 0.00004 -0.00008 -0.00005 0.00015 0.00002 -0.00004 0.00002 0.00010 -0.00003 -0.00007 0.00006 0.00007 -0.00012 0.00013 -0.00014 -0.00001 -0.00004 -0.00019 0.00003 -0.00008 0.00010 0.00017 -0.00003 0.00005 -0.00016 0.00012 0.00027 0.00022 -0.00048 -0.00045 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0.00003 -0.00004 0.00000 0.00003 -0.00005 -0.00006 -0.00012 -0.00004 -0.00026 -0.00003 -0.00006 -0.00012 0.00007 -0.00004 0.00018 -0.00003 -0.00006 -0.00004 -0.00003 0.00005 0.00012 0.00021 -0.00015 -0.00026 0.00007 0.00014 -0.00002 -0.00020 0.00000 0.00006 0.00010 -0.00018 0.00022 0.00020 0.00027 0.00017 -0.00006 -0.00031 -0.00024 -0.00004 0.00000 -0.00001 0.00020 0.00012 -0.00027 -0.00013 0.00006 0.00014 0.00000 0.00000 -0.00005 -0.00014 -0.00001 0.00013 -0.00002 -0.00021 0.00029 0.00003 0.00004 -0.00008 0.00011 -0.00011 0.00001 0.00003 0.00015 -0.00023 0.00015 -0.00013 0.00003 -0.00012 -0.00025 0.00004 -0.00001 0.00016 0.00018 -0.00028 -0.00016 -0.00042 0.00023 0.00043 0.00037 -0.00054 -0.00053 -0.00065 -0.00030 -0.00051 -0.00019 -0.00058 -0.00082 -0.00073 -0.00019 -0.00029 -0.00020 -0.00015 -0.00025 -0.00017 -0.00005 -0.00015 -0.00006 0.00015 0.00036 0.00058 0.00019 0.00040 0.00062 -0.00004 0.00017 0.00039 -0.00004 -0.00004 -0.00036 0.00008 0.00008 -0.00024 -0.00008 -0.00008 -0.00040 -0.00015 -0.00059 0.00000 -0.00021 -0.00064 -0.00006 0.00002 -0.00042 0.00016 0.00003 -0.00003 0.00002 0.00011 0.00006 0.00010 -0.00001 -0.00006 -0.00002 -0.00081 -0.00094 -0.00054 -0.00079 -0.00092 -0.00052 -0.00072 -0.00085 -0.00045 -0.00109 -0.00085 -0.00096 -0.00072 -0.00117 -0.00093 -0.00012 0.00016 -0.00036 -0.00007 0.00225 0.00194 0.00195 0.00197 0.00166 0.00167 0.00041 0.00080 0.00050 0.00072 0.00111 0.00081 0.00076 0.00115 0.00085 2.82513 2.80246 2.68994 2.80731 2.75782 1.89501 2.92782 2.89409 2.08960 2.08880 2.92514 2.09746 2.08867 2.11731 2.90630 2.09153 2.09259 2.08207 2.10257 2.89350 2.09013 2.10030 2.93863 2.09163 2.09607 2.86216 2.08767 2.09691 2.56719 2.08381 2.85762 2.08353 2.93426 2.09052 2.10074 2.08699 2.10473 1.94112 1.98924 1.92886 1.92549 1.93131 1.93964 1.87981 1.90303 1.88297 1.93698 1.90835 1.91807 1.90621 1.92953 1.86311 1.89367 1.91754 1.85353 1.90935 1.94353 1.94488 1.92618 1.91818 1.93035 1.90120 1.90925 1.87782 1.92397 1.82673 1.90530 1.97125 1.92974 1.90347 1.88125 1.90306 1.89775 1.93599 1.93934 1.90564 1.97576 1.91039 1.87820 1.90875 1.91659 1.87113 1.96444 1.90007 1.88502 1.91194 1.92601 1.87390 2.17372 2.03552 2.07327 2.18985 2.06542 2.02667 1.95319 1.92355 1.92851 1.90345 1.87690 1.87599 1.97443 1.84073 1.94076 1.91193 1.90591 1.88726 3.11712 -1.07941 1.02609 1.07215 -3.08643 -1.05076 -1.21544 2.97598 0.81844 3.07605 0.97301 -1.10312 1.25066 -2.94317 -0.90154 -0.93570 1.16821 -3.07537 1.14283 -3.03644 -0.99684 -3.04871 -0.94480 1.09480 0.99840 3.07546 -1.05098 -1.11119 0.96587 3.12261 3.13310 -1.07303 1.08371 0.92538 -1.17179 3.04053 -1.17978 3.00623 0.93537 3.05841 0.96123 -1.10963 -0.98623 -3.02271 1.12211 1.12113 -0.91535 -3.05372 -3.11388 1.13283 -1.00555 -1.05874 1.07540 3.10329 1.02347 -3.12557 -1.09768 -3.13643 -1.00229 1.02560 -0.97269 1.15055 -3.10321 -3.10774 -0.98451 1.04491 1.12675 -3.03321 -1.00378 2.08900 -1.01246 -0.02747 -3.12894 -2.08701 1.09471 -3.06487 0.02088 0.03579 3.12154 2.12098 -0.00035 -2.07116 -0.96587 -3.08720 1.12517 -1.10379 3.13138 1.06753 1.02907 -1.01895 -3.08280 3.05836 1.01034 -1.05351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000023 0.003811 0.001170 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.314805e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 6 8 6 9 15 37 5 6 16 17 7 18 19 20 8 21 22 23 24 10 25 26 11 27 28 12 29 30 13 31 14 32 15 33 34 35 36 1.4948 1.4833 1.4235 1.4856 1.4594 1.0028 1.5493 1.5315 1.1058 1.1054 1.5479 1.1099 1.1053 1.1204 1.5379 1.1068 1.1074 1.1018 1.1126 1.5313 1.106 1.1114 1.555 1.1068 1.1092 1.5146 1.1048 1.1097 1.3585 1.1027 1.5122 1.1025 1.5528 1.1063 1.1116 1.1044 1.1138 -DE/DX = 0.0|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 6 6 15 5 5 5 6 6 16 4 4 4 7 7 18 1 1 1 2 2 4 5 5 5 8 8 21 1 1 1 7 7 23 2 2 2 10 10 25 9 9 9 11 11 27 10 10 10 12 12 29 11 11 13 12 12 14 13 13 13 15 15 33 3 3 3 14 14 35 1 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 9 37 6 16 17 16 17 17 7 18 19 18 19 19 2 4 20 4 20 20 8 21 22 21 22 22 7 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 31 14 32 32 15 33 34 33 34 34 14 35 36 35 36 36 111.2248 113.9776 110.5306 110.3238 110.6592 111.14 107.7007 109.0376 107.8761 110.9828 109.3435 109.8997 109.22 110.5509 106.7412 108.4874 109.8753 106.2145 109.3936 111.3478 111.4346 110.3734 109.9034 110.5972 108.9248 109.4024 107.5786 110.2241 104.648 109.1556 112.9479 110.5835 109.0743 107.7901 109.0376 108.7338 110.9124 111.1093 109.2004 113.2102 109.4542 107.6045 109.3634 109.813 107.2108 112.5625 108.8669 107.9963 109.5473 110.3641 107.3501 124.5432 116.6246 118.7939 125.4628 118.3462 116.119 111.9078 110.2024 110.5086 109.0515 107.5459 107.4848 113.1332 105.4804 111.1951 109.5458 109.1916 108.1217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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 8 8 8 6 6 6 9 9 9 6 6 6 37 37 37 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 21 21 21 22 22 22 2 2 2 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 29 29 30 30 11 11 31 31 12 12 12 32 32 32 13 13 13 33 33 33 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 6 6 6 8 8 8 6 6 6 9 9 9 15 15 15 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 4 20 7 23 24 1 4 20 10 25 26 14 35 36 7 18 19 7 18 19 7 18 19 1 2 20 1 2 20 1 2 20 8 21 22 8 21 22 8 21 22 1 23 24 1 23 24 1 23 24 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 13 31 13 31 14 32 14 32 15 33 34 15 33 34 3 35 36 3 35 36 3 35 178.6141 -61.8366 58.8145 61.4165 -176.864 -60.2253 -69.6081 170.5413 46.9304 176.2616 55.7789 -63.1935 71.6911 -168.5845 -51.6123 -53.6007 66.9502 -176.1942 65.4883 -173.9608 -57.1052 -174.6756 -54.1247 62.7309 57.1955 176.19 -60.2502 -63.6775 55.317 178.8767 179.5156 -61.4899 62.0699 53.023 -67.1364 174.2302 -67.6009 172.2397 53.6063 175.2386 55.0792 -63.5542 -56.4981 -173.1545 64.2921 64.2479 -52.4085 -174.9619 -178.4133 64.9303 -57.6231 -60.6629 61.6175 177.8045 58.6342 -179.0854 -62.8985 -179.704 -57.4236 58.7633 -55.6844 65.9754 -177.7698 -178.0154 -56.3556 59.8992 64.5988 -173.7413 -57.4865 119.7534 -57.9609 -1.5191 -179.2334 -119.5101 62.7756 -175.597 1.1868 2.0714 178.8552 121.3942 -0.1309 -118.7808 -55.4534 -176.9785 64.3716 -63.2656 179.3689 61.1364 58.92 -58.4455 -176.678 175.1874 57.822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 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2.107834 4.585415 2.203396 2.800052 1.120411 3.292346 2.650720 2.631833 4.074987 4.915937 5.203766 5.332100 6.109471 5.647457 3.095112 2.540776 2.639142 3.826529 0.000000 2.751988 4.447893 4.334692 2.855446 2.188067 3.374313 1.106816 2.166627 5.520548 6.667936 6.575405 6.345277 5.559241 5.819879 4.739316 2.712127 3.876772 3.096396 2.503944 4.006318 0.000000 3.432756 5.277490 5.111275 3.515960 2.197357 3.927258 1.107367 2.173213 6.192193 7.551125 7.763444 7.550195 6.909294 7.076856 5.862985 3.878972 4.367579 2.487374 2.568650 4.081885 1.786513 0.000000 2.059267 4.425538 2.643708 3.922626 3.512879 3.368741 2.213655 1.101766 4.846895 6.168593 6.284769 5.689997 5.039959 4.922328 3.649538 4.151920 4.961641 3.864635 4.368956 3.612630 2.498367 2.583801 0.000000 2.126268 3.992986 3.865174 3.333352 2.823112 2.702162 2.192267 1.112577 4.393049 5.892035 6.425552 6.175029 5.875698 6.093431 5.081238 4.021981 4.136569 2.669378 3.847226 2.407745 3.096542 2.507285 1.803574 0.000000 2.592450 2.121833 3.265856 4.128514 5.114385 2.671178 5.034982 3.881213 1.106043 2.185690 2.831766 2.695162 3.214141 4.005724 4.136620 4.357833 4.612248 5.331237 6.105505 2.880743 5.300708 5.957846 4.213717 4.027632 0.000000 3.457119 2.121940 4.935053 4.054809 5.117916 2.725080 5.510008 4.560745 1.111385 2.192223 3.543274 4.062689 4.796594 5.769279 5.887809 4.583360 4.122637 5.054557 6.075066 2.448064 6.002809 6.386695 5.210832 4.388582 1.807494 0.000000 4.873742 2.688303 6.086384 4.910068 6.360374 4.042585 6.919631 6.258399 2.167681 1.106822 2.187327 3.497323 4.526281 5.887999 6.529534 4.985260 4.751194 6.585561 7.082462 4.322105 7.096325 7.954155 6.874836 6.417757 3.094926 2.507938 0.000000 4.954166 3.390148 5.431424 5.793994 7.081710 4.565651 7.313802 6.319456 2.145380 1.109230 2.194931 2.846697 4.097553 5.184778 5.942203 5.915011 5.893762 7.264270 7.960053 4.722130 7.517040 8.297224 6.712607 6.416139 2.510908 2.489038 1.783811 0.000000 4.253311 2.665909 4.994875 4.527468 5.959157 3.930559 6.198623 5.709692 2.864349 2.179360 1.104769 2.152688 2.655796 4.166664 4.931300 4.073989 4.749599 6.574199 6.553122 4.751205 5.989115 7.300439 6.111859 6.284312 3.246098 3.864913 2.483658 3.096262 0.000000 5.588609 3.966734 5.825154 6.139991 7.572545 5.316776 7.771642 7.070151 3.509914 2.171558 1.109676 2.166783 3.258149 4.606626 5.733881 5.807880 6.283796 8.076207 8.241694 5.933079 7.627368 8.854452 7.381682 7.524060 3.821819 4.348634 2.495645 2.487806 1.784116 0.000000 4.813287 4.263846 3.947815 6.380513 7.492464 5.189231 7.210168 6.134463 3.401421 2.884407 2.237563 1.102696 2.122385 2.779965 3.935395 6.172587 6.886711 7.950578 8.351653 5.691142 7.105821 8.172512 6.103472 6.559486 2.896257 4.264438 3.904904 2.742276 3.124833 2.617462 0.000000 3.685877 3.583839 3.422035 4.758022 5.783359 4.201363 5.437325 4.917689 3.901748 3.895889 2.754850 2.117405 1.102538 2.229465 2.842323 4.100209 5.448140 6.592506 6.371143 5.174634 4.940793 6.451558 4.924060 5.769063 3.598472 5.001073 4.606578 4.597504 2.398916 3.509047 3.094105 0.000000 4.876960 5.427787 2.762556 6.925186 7.668469 5.858732 6.912297 5.828718 4.922936 4.977667 4.195209 2.683317 2.160130 1.106258 2.180892 6.602240 7.727198 8.247522 8.489629 6.451982 6.619839 7.713320 5.373856 6.436330 4.046117 5.811574 6.033057 5.017372 4.657060 4.741211 2.446394 3.126229 0.000000 5.284759 5.857935 3.437578 6.999470 7.724795 6.268535 6.940952 6.189701 5.765048 5.742596 4.602316 3.263921 2.168085 1.111649 2.165084 6.417865 7.837048 8.497905 8.362919 7.085529 6.378625 7.755397 5.724799 7.025385 5.060131 6.789139 6.666106 6.044989 4.704105 5.085508 3.524799 2.621190 1.788448 0.000000 4.560112 6.061247 2.051782 6.718616 6.985311 5.930780 5.829242 4.926403 5.995005 6.555369 5.889979 4.546054 3.486363 2.185926 1.104414 6.376645 7.730706 7.631902 7.703026 6.546621 5.398371 6.383945 4.118307 5.683416 5.051353 6.816496 7.555986 6.836760 5.990486 6.673551 4.670525 3.858343 2.500261 2.475375 0.000000 3.573756 4.957197 2.132041 5.325756 5.679814 4.817165 4.665898 4.089284 5.285873 5.866738 5.105913 4.054924 2.795740 2.188307 1.113803 4.810013 6.333485 6.486397 6.277600 5.642356 4.045740 5.377415 3.538450 5.058797 4.568253 6.203112 6.722584 6.420640 4.898784 5.970813 4.593821 2.650202 3.097500 2.491894 1.795967 0.000000 1.811391 3.391273 1.002828 4.177654 4.627932 3.124364 3.820616 2.631354 3.402785 4.387425 4.250254 3.410135 2.827171 2.817806 2.040068 4.133312 5.119615 5.125453 5.540668 3.663338 3.781575 4.621445 2.356080 3.282704 2.535775 4.117835 5.290493 4.841270 4.292741 5.293511 3.774839 3.025642 3.205768 3.799084 2.899811 2.376930 0.000000 0.6884630 0.4199772 0.2931090 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= 191 191 191 191 191 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44932 LenC2= 8443 LenP2D= 27391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.35D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -694.849884437821 -694.938151342170 -0.088266904350 -695.165658750339 -0.227507408168 -695.172703483002 -0.007044732664 -695.177807046307 -0.005103563305 -695.177971449683 -0.000164403376 -695.178015887955 -0.000044438272 -695.178017667647 -0.000001779693 -695.178044839837 -0.000027172190 -695.178045066578 -0.000000226741 -695.178045102786 -0.000000036208 -695.178045166227 -0.000000063441 -695.178045171559 -0.000000005332 -695.178045171930 -0.000000000371 -695.178045171960 -0.000000000030 -695.178045171981 -0.000000000021 -695.178045172 16 6.923292539987e+02 -3.784500977941e+03 1.316040653873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26926228e+00 -2.96064699e-01 5.88124779e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006686342 0.004347786 0.003810511 0.011327040 0.008261424 -0.001517328 -0.015089690 0.008896664 -0.016398175 0.005154691 0.002873629 -0.002423765 0.010916738 0.000957924 0.001316622 -0.001496670 0.018771550 0.004351871 0.002831030 -0.003672360 0.007370290 -0.002506503 -0.010008950 0.009204558 -0.003610217 0.010493400 -0.007023559 -0.003440588 0.008567383 -0.001994926 0.009614594 0.001470831 0.014936169 0.005741578 0.020565928 0.008993204 -0.002291488 -0.023472788 -0.003812473 -0.005194977 -0.011304037 0.006763164 -0.002970731 -0.010834709 -0.004165805 -0.003113651 -0.004897338 -0.001940171 -0.001205764 -0.001620180 -0.002106427 -0.000778308 -0.001893198 -0.001206620 -0.000204673 -0.000325027 -0.000278039 0.005921803 -0.003555532 -0.005704784 -0.001393192 0.000138159 -0.001451076 0.000016128 -0.002396564 -0.000689249 0.005458646 -0.005752013 0.000295249 0.004926098 -0.006763442 -0.000946086 -0.002786880 -0.001985749 -0.000521567 -0.007590303 -0.001210875 -0.002710261 0.000633653 -0.001642864 -0.004063613 -0.002828029 -0.000336936 -0.000815936 -0.009217450 0.002434088 -0.004423442 -0.002804202 0.002065110 -0.000847855 -0.008910303 -0.003208549 -0.001304849 0.003235716 0.004034791 0.001378038 0.001929625 0.001252114 -0.002968549 0.002000938 -0.001521294 -0.001390422 0.004587544 -0.002209657 0.003772664 0.005924314 -0.005666622 0.004079341 0.003899821 0.009147905 0.004433295 0.023472788 0.006422187 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -695.203749369961 -695.203798161916 -0.000048791955 -695.203797800828 0.000000361088 -695.203857934050 -0.000060133222 -695.203858630004 -0.000000695954 -695.203858562793 0.000000067211 -695.203858839320 -0.000000276528 -695.203858846016 -0.000000006695 -695.203858847081 -0.000000001065 -695.203858847104 -0.000000000023 -695.203858847124 -0.000000000019 -695.203858847 11 6.916556071413e+02 -3.797347885195e+03 1.323059215267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 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 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 -18.769139 -18.769020 -18.718898 -9.996561 -9.942427 -9.937106 -9.923086 -9.903957 -9.899916 -9.898601 -9.894734 -9.886926 -9.886307 -9.885549 -9.883202 -0.965603 -0.912740 -0.886751 -0.731385 -0.725247 -0.701547 -0.680048 -0.645261 -0.604413 -0.581705 -0.562987 -0.544180 -0.513908 -0.508232 -0.481874 -0.459905 -0.443375 -0.424537 -0.422387 -0.407535 -0.404090 -0.396908 -0.386906 -0.379536 -0.372658 -0.364695 -0.352908 -0.335540 -0.330974 -0.327543 -0.321907 -0.308549 -0.302575 -0.298470 -0.294543 -0.287117 -0.281113 -0.274147 -0.267244 -0.237606 -0.220596 -0.212731 -0.203653 -0.185756 -0.006468 0.050930 0.058826 0.091883 0.091988 0.100931 0.104566 0.108597 0.109651 0.120513 0.121292 0.125889 0.133508 0.138372 0.138787 0.148474 0.151401 0.159337 0.164972 0.168590 0.174635 0.174825 0.182028 0.187440 0.190774 0.193688 0.196794 0.205426 0.208844 0.211351 0.213563 0.223233 0.233045 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15.960836 15.958551 15.957671 15.956295 15.957709 15.957945 15.955610 15.957149 15.957030 2.374958 2.587397 2.537231 1.465754 1.434943 1.525407 1.554867 1.571210 1.574147 1.534658 1.658720 1.532696 1.255579 1.488234 1.147187 1.376557 1.313152 1.388973 1.243870 1.089676 1.087725 1.184001 1.197463 1.147867 1.302752 1.229609 1.276074 1.310264 1.388184 1.375391 1.367828 1.318778 1.346506 1.212026 1.304524 1.271128 1.676286 1.545999 1.848801 2.095771 2.204052 2.182823 1.380869 2.066847 1.389258 2.004235 1.804859 1.160636 1.403565 1.308303 1.493602 1.222985 1.306549 1.161567 1.347545 1.120314 1.432134 1.130136 1.236379 1.309921 1.302329 1.294364 1.346602 1.352884 1.225233 1.452262 1.203195 1.408704 1.300910 1.481134 1.401771 1.525759 1.619062 1.469084 1.375886 1.325413 1.506935 1.556827 1.580072 1.622503 1.422820 1.401081 1.242086 1.351000 1.204942 1.473387 1.453892 1.479013 1.459435 1.949491 1.527551 1.590019 1.872079 1.760057 1.507958 1.823999 1.485687 1.687791 1.940666 2.409833 2.065660 2.021795 1.788136 2.368737 2.391705 2.157807 1.798843 2.015630 2.167485 2.068853 2.034031 1.750030 1.812340 2.169167 1.718167 1.804766 3.022650 1.859883 2.492612 2.313186 2.551184 2.860283 2.752692 2.916321 2.762825 2.796110 2.732986 2.935628 2.841618 2.879455 2.970595 2.990877 2.972172 2.925983 3.011140 3.040623 2.893322 2.955057 2.678181 2.687844 2.990359 2.695575 2.768674 2.708234 2.711213 2.663119 2.690043 2.704975 2.717591 2.733498 2.794872 2.761814 2.983407 2.943661 2.806672 2.848370 2.796869 2.823331 2.776291 2.868400 2.902089 5.050305 5.248596 5.270818 57.404116 57.406219 57.409771 57.404074 57.407564 57.401907 57.397862 57.383619 57.381469 57.382173 57.375108 57.395280 105.847227 105.844811 105.845332 6.916556071413D+02 PT7930S 2018-04-25T05:57:31.000+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 35 36 37 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.274678 -0.256265 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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 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 -18.76914 -18.76902 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2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13239 0.85940 0.93872 0.91843 1.09847 0.98758 1.32346 0.38492 0.20990 0.47478 1.13237 0.85934 0.94261 0.92327 1.05218 1.23318 1.13576 0.23619 0.40054 0.35638 1.13230 0.85955 0.93830 0.91305 1.19004 1.13773 1.12161 0.42747 0.34494 0.42515 1.17426 0.81420 0.72585 0.61806 0.87573 0.91451 0.88530 0.10091 0.18695 0.13019 1.17430 0.81429 0.72265 0.62448 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35.1775 12.6970 8.3883 -4.6409 -2.4267 -9.1203 11.0263 12.0917 8.2530 7.1888 -3095.7548 -1757.3780 -413.9007 44.5761 51.6652 52.0789 -61.0738 9.9371 -48.0717 -763.6866 -582.3353 -378.7624 -10.8451 -13.4319 8.0132 0 -695.2038588 6.322E-9 4.221E-5 4.6488993,-1.6988946,-2.9500047,-1.9038771,-0.5864304,-5.8550601 C01 [X(C12H22O3)] 0.9604424 0.5123833 0.1562837 @ 0.000136703 -0.000145949 -0.000064183 0.000009538 0.000005688 0.000021624 0.000012206 -0.000009163 -0.000031914 -0.000038413 0.000021900 0.000020755 0.000048056 -0.000015037 -0.000023823 -0.000047242 0.000089749 0.000002660 0.000040097 -0.000047722 0.000041332 -0.000205875 0.000142945 0.000084466 -0.000052649 0.000011487 0.000078014 0.000048087 -0.000039302 -0.000077313 -0.000000680 0.000042251 0.000067016 -0.000018599 -0.000011890 0.000050669 -0.000025870 -0.000031433 -0.000041640 0.000047952 0.000023932 -0.000030192 -0.000034037 -0.000014366 0.000094003 0.000012239 -0.000014565 -0.000011635 0.000001693 -0.000011220 -0.000018456 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AuxInfo=1/0/N:12,13,11,5,14,10,7,4,15,9,8,6,3,2,1/CRV:1.3,2.3/rA:37OOOCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s5;s1s7;s2;s9;s10;s11;s12;s13;s3s14;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000282165 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:12,13,11,5,14,10,7,4,15,9,8,6,3,2,1/CRV:1.3,2.3/rA:37OOOCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s5;s1s7;s2;s9;s10;s11;s12;s13;s3s14;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18502.inp" -scrdir="/scratch/" chk=000282165-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000282165 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000491 0.000103 0.092905 0.028481 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.608407e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1087.4291812611 194 448 194 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:12,13,11,5,14,10,7,4,15,9,8,6,3,2,1/CRV:1.3,2.3/rA:37OOOCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s5;s1s7;s2;s9;s10;s11;s12;s13;s3s14;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.368658 0.000000 2.741270 4.368492 0.000000 2.477243 2.412426 5.126401 0.000000 2.918740 3.777538 5.445776 1.549256 0.000000 1.494847 1.423529 4.111833 1.531505 2.528614 0.000000 2.478391 4.232578 4.448760 2.552205 1.547926 2.938319 0.000000 1.483293 3.692324 3.248410 2.936267 2.533514 2.457677 1.537892 0.000000 2.961001 1.485571 4.240634 3.771995 4.965672 2.439700 5.219090 4.292604 0.000000 4.263603 2.437584 5.111042 4.838687 6.205670 3.743424 6.522108 5.687413 1.531284 0.000000 4.479310 2.968516 4.857836 5.156731 6.542878 4.264681 6.687668 5.960622 2.576767 1.555006 0.000000 4.236563 3.552936 3.765609 5.565746 6.742467 4.534377 6.534284 5.630533 3.036931 2.553274 1.514554 0.000000 3.882846 3.830268 3.051787 5.355068 6.360684 4.507804 5.929663 5.139574 3.720539 3.634848 2.544155 1.358497 0.000000 4.372764 4.986015 2.514218 6.252907 6.991792 5.368706 6.239745 5.338086 4.784671 4.904734 3.964156 2.552688 1.512250 0.000000 3.667193 5.001452 1.459354 5.750791 6.168891 4.955841 5.162293 4.270102 5.009889 5.563737 4.892269 3.640544 2.539733 1.552763 0.000000 2.723542 2.603921 5.038966 1.105787 2.198132 2.144314 2.852545 3.351947 4.050846 4.884204 4.865776 5.240900 4.868908 5.804304 5.383533 0.000000 3.430329 2.673475 6.097885 1.105358 2.203911 2.161414 3.518513 3.929200 4.009579 4.926443 5.402041 6.072830 6.046215 7.089919 6.729442 1.787448 0.000000 3.373096 4.133870 5.936933 2.184338 1.109946 2.824601 2.181570 2.832238 5.142775 6.478175 7.049071 7.297767 7.056590 7.679861 6.847108 3.105636 2.501199 0.000000 3.905720 4.587669 6.328795 2.188044 1.105282 3.487126 2.195201 3.497259 5.889899 7.021462 7.257935 7.526148 7.073419 7.727533 6.902653 2.518859 2.561773 1.777748 0.000000 2.103625 2.107834 4.585415 2.203396 2.800052 1.120411 3.292346 2.650720 2.631833 4.074988 4.915938 5.203766 5.332100 6.109471 5.647457 3.095112 2.540776 2.639142 3.826529 0.000000 2.751988 4.447893 4.334692 2.855446 2.188066 3.374313 1.106816 2.166628 5.520548 6.667937 6.575406 6.345277 5.559241 5.819879 4.739317 2.712126 3.876772 3.096396 2.503944 4.006318 0.000000 3.432756 5.277491 5.111275 3.515960 2.197357 3.927258 1.107367 2.173214 6.192193 7.551126 7.763445 7.550195 6.909295 7.076856 5.862986 3.878972 4.367579 2.487374 2.568650 4.081885 1.786514 0.000000 2.059266 4.425538 2.643707 3.922626 3.512879 3.368740 2.213655 1.101766 4.846895 6.168593 6.284769 5.689996 5.039959 4.922327 3.649538 4.151920 4.961641 3.864635 4.368957 3.612630 2.498368 2.583802 0.000000 2.126268 3.992987 3.865173 3.333353 2.823112 2.702162 2.192268 1.112577 4.393049 5.892035 6.425552 6.175029 5.875698 6.093431 5.081238 4.021981 4.136570 2.669379 3.847227 2.407745 3.096543 2.507285 1.803574 0.000000 2.592450 2.121833 3.265856 4.128514 5.114384 2.671178 5.034981 3.881213 1.106043 2.185690 2.831766 2.695163 3.214141 4.005724 4.136621 4.357833 4.612247 5.331236 6.105505 2.880742 5.300709 5.957846 4.213716 4.027632 0.000000 3.457119 2.121941 4.935053 4.054809 5.117916 2.725080 5.510007 4.560745 1.111385 2.192223 3.543275 4.062689 4.796594 5.769279 5.887809 4.583360 4.122637 5.054557 6.075067 2.448064 6.002809 6.386695 5.210831 4.388582 1.807493 0.000000 4.873743 2.688303 6.086384 4.910068 6.360375 4.042585 6.919631 6.258399 2.167681 1.106822 2.187327 3.497323 4.526280 5.887999 6.529534 4.985260 4.751193 6.585561 7.082462 4.322106 7.096325 7.954156 6.874836 6.417758 3.094926 2.507939 0.000000 4.954167 3.390149 5.431424 5.793994 7.081709 4.565651 7.313802 6.319456 2.145380 1.109230 2.194931 2.846698 4.097553 5.184779 5.942203 5.915011 5.893762 7.264270 7.960053 4.722130 7.517040 8.297225 6.712606 6.416139 2.510908 2.489038 1.783811 0.000000 4.253311 2.665909 4.994875 4.527469 5.959157 3.930559 6.198622 5.709692 2.864349 2.179360 1.104769 2.152688 2.655795 4.166664 4.931300 4.073989 4.749598 6.574199 6.553123 4.751205 5.989115 7.300439 6.111859 6.284313 3.246098 3.864913 2.483658 3.096261 0.000000 5.588610 3.966734 5.825154 6.139991 7.572545 5.316776 7.771642 7.070151 3.509914 2.171558 1.109676 2.166783 3.258149 4.606627 5.733881 5.807880 6.283795 8.076207 8.241694 5.933079 7.627369 8.854452 7.381682 7.524060 3.821819 4.348634 2.495644 2.487805 1.784115 0.000000 4.813287 4.263846 3.947815 6.380513 7.492463 5.189231 7.210167 6.134463 3.401421 2.884407 2.237563 1.102696 2.122385 2.779966 3.935395 6.172587 6.886710 7.950578 8.351654 5.691142 7.105821 8.172512 6.103471 6.559486 2.896258 4.264438 3.904904 2.742276 3.124833 2.617462 0.000000 3.685877 3.583839 3.422035 4.758023 5.783359 4.201364 5.437325 4.917690 3.901747 3.895889 2.754850 2.117405 1.102538 2.229465 2.842323 4.100209 5.448139 6.592506 6.371143 5.174635 4.940794 6.451559 4.924060 5.769064 3.598472 5.001073 4.606578 4.597504 2.398916 3.509047 3.094105 0.000000 4.876960 5.427788 2.762556 6.925187 7.668469 5.858732 6.912297 5.828718 4.922936 4.977667 4.195208 2.683317 2.160131 1.106258 2.180892 6.602239 7.727197 8.247522 8.489629 6.451982 6.619840 7.713321 5.373855 6.436330 4.046117 5.811574 6.033057 5.017372 4.657060 4.741211 2.446394 3.126229 0.000000 5.284760 5.857936 3.437579 6.999470 7.724795 6.268535 6.940952 6.189702 5.765048 5.742596 4.602316 3.263921 2.168086 1.111650 2.165085 6.417866 7.837048 8.497906 8.362920 7.085530 6.378626 7.755398 5.724800 7.025385 5.060131 6.789139 6.666107 6.044989 4.704105 5.085509 3.524800 2.621190 1.788449 0.000000 4.560112 6.061248 2.051782 6.718617 6.985311 5.930781 5.829242 4.926404 5.995006 6.555370 5.889979 4.546054 3.486363 2.185926 1.104414 6.376645 7.730706 7.631902 7.703026 6.546621 5.398372 6.383946 4.118307 5.683416 5.051354 6.816496 7.555986 6.836760 5.990486 6.673551 4.670524 3.858343 2.500261 2.475375 0.000000 3.573756 4.957197 2.132042 5.325756 5.679813 4.817165 4.665898 4.089285 5.285873 5.866738 5.105912 4.054923 2.795740 2.188306 1.113803 4.810012 6.333484 6.486397 6.277600 5.642356 4.045740 5.377416 3.538450 5.058797 4.568253 6.203111 6.722584 6.420640 4.898784 5.970813 4.593821 2.650202 3.097500 2.491894 1.795968 0.000000 1.811392 3.391274 1.002827 4.177655 4.627931 3.124365 3.820616 2.631355 3.402786 4.387426 4.250254 3.410135 2.827172 2.817806 2.040068 4.133312 5.119615 5.125453 5.540669 3.663339 3.781575 4.621446 2.356080 3.282704 2.535775 4.117836 5.290493 4.841270 4.292741 5.293511 3.774839 3.025642 3.205768 3.799084 2.899811 2.376929 0.000000 C12H22O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:12,13,11,5,14,10,7,4,15,9,8,6,3,2,1/CRV:1.3,2.3/rA:37OOOCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s5;s1s7;s2;s9;s10;s11;s12;s13;s3s14;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6884629 0.4199772 0.2931090 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= 9045 NPrTT= 44932 LenC2= 8443 LenP2D= 27391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.35D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 191 191 191 191 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -694.896996989028 -694.977531464301 -0.080534475273 -695.190025981658 -0.212494517358 -695.198929071831 -0.008903090172 -695.203793492982 -0.004864421151 -695.203920123767 -0.000126630786 -695.203978047270 -0.000057923502 -695.203979713590 -0.000001666320 -695.203812636240 0.000167077350 -695.203813518898 -0.000000882658 -695.203813470210 0.000000048688 -695.203813685876 -0.000000215666 -695.203813688489 -0.000000002613 -695.203813688761 -0.000000000272 -695.203813688867 -0.000000000106 -695.203813688899 -0.000000000032 -695.203813689 16 6.916557623606e+02 -3.797348135280e+03 1.323059377969e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 939524096 MDV= 760491839 LenX= 760491839 LenY= 760453762 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616133. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.97D-15 1.00D-09 XBig12= 1.68D+02 6.38D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.97D-15 1.00D-09 XBig12= 2.48D+01 1.17D+00. 111 vectors produced by pass 2 Test12= 7.97D-15 1.00D-09 XBig12= 7.09D-02 3.07D-02. 111 vectors produced by pass 3 Test12= 7.97D-15 1.00D-09 XBig12= 1.70D-05 3.02D-04. 48 vectors produced by pass 4 Test12= 7.97D-15 1.00D-09 XBig12= 8.02D-10 2.11D-06. 3 vectors produced by pass 5 Test12= 7.97D-15 1.00D-09 XBig12= 2.78D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 495 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.834 6.627 156.827 -2.856 -5.183 114.149 207.284 12.855 249.005 -7.151 -14.954 200.017 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2371.700S 2018-04-25T06:07:33.000+02:00 -18.76912 -18.76901 -18.71890 -9.99654 -9.94242 -9.93710 -9.92308 -9.90395 -9.89992 -9.89859 -9.89474 -9.88693 -9.88632 -9.88556 -9.88320 -0.96559 -0.91273 -0.88675 -0.73138 -0.72525 -0.70155 -0.68005 -0.64526 -0.60441 -0.58170 -0.56299 -0.54418 -0.51391 -0.50823 -0.48188 -0.45989 -0.44337 -0.42453 -0.42238 -0.40754 -0.40409 -0.39691 -0.38690 -0.37953 -0.37266 -0.36469 -0.35291 -0.33554 -0.33097 -0.32754 -0.32191 -0.30855 -0.30258 -0.29847 -0.29454 -0.28712 -0.28111 -0.27415 -0.26724 -0.23760 -0.22059 -0.21273 -0.20366 -0.18576 -0.00648 0.05094 0.05884 0.09189 0.09200 0.10093 0.10456 0.10859 0.10964 0.12050 0.12129 0.12590 0.13350 0.13836 0.13879 0.14846 0.15140 0.15933 0.16496 0.16858 0.17463 0.17482 0.18203 0.18745 0.19078 0.19369 0.19680 0.20543 0.20885 0.21135 0.21356 0.22323 0.23305 0.23633 0.24393 0.25350 0.26849 0.27553 0.28490 0.28836 0.29626 0.29691 0.30787 0.31342 0.32237 0.33309 0.33804 0.34318 0.35123 0.35455 0.36704 0.37480 0.38163 0.38911 0.39846 0.40373 0.41271 0.41437 0.42882 0.43894 0.44308 0.45699 0.46081 0.47323 0.49265 0.50051 0.50868 0.52823 0.55234 0.57313 0.59052 0.61678 0.62597 0.66422 0.69989 0.71267 0.77498 0.82856 0.83858 0.84436 0.85831 0.87624 0.90055 0.90632 0.92946 0.93582 0.94652 0.95230 0.95848 0.97340 0.98175 1.01475 1.02417 1.03188 1.05935 1.07700 1.08501 1.10065 1.11696 1.12701 1.13301 1.14017 1.14308 1.15722 1.16066 1.17876 1.20396 1.21627 1.23646 1.27463 1.31513 1.33751 1.34412 1.37137 1.38983 1.41589 1.44656 1.68973 1.74517 1.83409 22.42035 22.43009 22.52201 22.53556 22.55387 22.58112 22.61854 22.65353 22.65556 22.66105 22.67276 22.74350 41.52302 41.56112 41.57725 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.328021 -0.271815 -0.490157 -0.426224 -0.413619 0.103147 -0.373853 -0.311015 -0.261753 -0.414660 -0.452527 -0.199599 -0.153390 -0.459521 -0.317014 0.221834 0.217688 0.193739 0.225603 0.162754 0.211869 0.201845 0.250203 0.186093 0.237092 0.190992 0.216274 0.193778 0.226770 0.199003 0.225590 0.220876 0.215828 0.187022 0.210780 0.173468 0.400919 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C C C C C C C -0.328021 -0.271815 -0.089238 0.013299 0.005723 0.265902 0.039861 0.125281 0.166330 -0.004608 -0.026754 0.025991 0.067487 -0.056671 0.067235 0.00000 9.20965017e-01 -5.86123226e-01 -1.33142222e-01 1.47833838e+02 6.62714793e+00 1.56827047e+02 -2.85620049e+00 -5.18343369e+00 1.14149086e+02 -13.4290 -7.6383 0.0003 0.0008 0.0010 5.7793 29.4718 45.9219 54.7913 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.3717 45.6709 54.5376 85.1964 94.5189 112.7020 135.5320 154.0741 192.7285 211.1269 225.4099 238.5135 254.6718 325.2416 336.8833 352.7605 375.6372 430.8168 442.9976 461.8043 485.9012 495.0099 520.6787 583.5950 719.7621 754.3054 776.2497 798.3276 831.0126 840.6377 850.6508 859.9627 866.6044 898.4887 904.4563 926.3066 948.9993 974.6881 980.8620 982.4857 1005.0229 1022.7764 1037.9573 1046.9708 1084.9811 1092.1222 1103.3070 1107.6339 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