Gaussian 09 GINC-KIMIK2024 CBGUSER 000224052 EM64L-G09RevD.01 2-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 240.17269999999985 0 1 AuxInfo=1/0/N:18,19,16,17,14,15,6,10,12,8,5,9,7,11,13,3,4,1,2/E:(1,2)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:33O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1s2;;s5;s5;s6;s7s8;s5;s3s10;s7;s4s11s12;s8;s9;s14;s15s16;s3;s3;s6;s6;s10;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28420.inp" -scrdir="/scratch/" chk=000224052.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 000224052 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 14 14 15 15 16 16 17 18 18 18 19 19 19 4 4 11 18 19 13 6 7 10 8 20 21 9 12 9 14 15 11 22 13 13 23 16 24 17 25 17 26 27 28 29 30 31 32 33 1.2164 1.2199 1.4419 1.4924 1.4905 1.4835 1.5105 1.4349 1.3786 1.5121 1.1076 1.1074 1.4674 1.3802 1.4301 1.3837 1.3869 1.4207 1.0878 1.4105 1.4127 1.0919 1.4081 1.0868 1.4068 1.0874 1.3946 1.0893 1.0893 1.1033 1.1085 1.0994 1.103 1.105 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 18 1 1 2 6 6 7 5 5 5 8 8 20 5 5 9 6 6 9 7 7 8 5 5 11 3 3 10 7 7 13 4 4 11 8 8 16 9 9 17 14 14 17 15 15 16 3 3 3 28 28 29 3 3 3 31 31 32 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 19 2 13 13 7 10 10 8 20 21 20 21 21 9 12 12 9 14 14 8 15 15 11 22 22 10 13 13 13 23 23 11 12 12 16 24 24 17 25 25 17 26 26 16 27 27 28 29 30 29 30 30 31 32 33 32 33 33 113.3146 114.5172 111.4592 124.8687 117.1769 117.8983 110.0473 128.7954 121.1571 103.0783 111.8357 111.9288 111.7944 111.8439 106.4901 108.3493 120.2026 131.4479 110.2853 128.975 120.7397 108.2397 131.1584 120.6019 119.3896 120.5907 120.0165 122.5741 118.4624 118.7734 118.5107 121.2459 120.2414 121.9932 116.0098 121.9626 118.3321 121.3769 120.2909 118.3704 121.1738 120.4557 121.0152 119.1674 119.8174 120.9406 119.2203 119.8392 108.4235 110.3046 114.0462 106.5711 108.889 108.3368 109.7375 107.7879 115.0369 106.8456 108.9563 108.1536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 19 19 11 11 11 19 19 19 11 11 11 18 18 18 1 1 2 2 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 20 20 21 21 5 5 12 12 5 5 9 9 6 6 14 14 6 6 9 9 7 7 8 8 5 5 22 22 3 3 10 10 7 7 23 23 8 8 24 24 9 9 25 25 14 14 26 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 11 11 11 11 18 18 18 18 18 18 19 19 19 19 19 19 13 13 13 13 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 10 13 10 13 28 29 30 28 29 30 31 32 33 31 32 33 11 12 11 12 8 20 21 8 20 21 9 12 9 12 11 22 11 22 9 14 9 14 9 14 8 15 8 15 13 23 13 23 7 15 7 15 16 24 16 24 17 25 17 25 3 13 3 13 4 12 4 12 4 11 4 11 17 26 17 26 16 27 16 27 15 27 15 27 103.5397 -81.5376 -25.8362 149.0865 164.9141 48.5686 -73.6004 -64.1717 179.4828 57.3139 -49.9104 -165.9155 73.354 179.7975 63.7925 -56.9381 -114.403 63.5006 68.1867 -113.9097 -0.0615 -120.3071 120.2899 -179.8916 59.8628 -59.5403 0.1297 179.9852 179.975 -0.1695 179.6813 0.3295 -0.1323 -179.484 -0.0311 179.9977 120.2428 -59.7284 -120.4407 59.5882 -0.1478 179.8611 -179.9811 0.0278 0.614 -178.8882 -179.569 0.9288 0.1098 -179.8979 -179.9162 0.076 179.928 -0.0388 -0.0406 179.9926 179.9319 -0.1367 -0.0583 179.8731 174.8807 -0.0268 -5.7637 179.3287 3.1532 -174.626 178.2723 0.4932 -178.6918 -0.7875 0.8155 178.7198 -0.0093 -179.9794 179.9578 -0.0122 0.0085 179.981 -179.9234 0.0491 0.026 -179.9463 179.9958 0.0235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9017 LenP2D= 29661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.41D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00350 0.00722 0.00893 0.01035 0.01318 0.01357 0.01516 0.01556 0.01715 0.01769 0.01882 0.01977 0.02043 0.02081 0.02085 0.02128 0.02137 0.02153 0.02167 0.02188 0.02397 0.03768 0.04874 0.06913 0.07103 0.07188 0.07352 0.07421 0.08313 0.08523 0.09304 0.14809 0.15787 0.15881 0.15958 0.15990 0.16000 0.16000 0.16001 0.16023 0.16071 0.16110 0.16709 0.21990 0.22038 0.22621 0.23020 0.23277 0.23845 0.24426 0.24581 0.24694 0.24996 0.25532 0.26756 0.28978 0.30178 0.30500 0.32519 0.32841 0.32858 0.32928 0.33041 0.33286 0.33391 0.33462 0.33671 0.33691 0.33933 0.34886 0.34896 0.34924 0.35064 0.35134 0.35200 0.35220 0.35879 0.38147 0.40207 0.41293 0.41636 0.42562 0.43529 0.45379 0.45867 0.46902 0.47600 0.48183 0.52517 0.72005 0.81121 0.93070 RFO step: Lambda=-8.59486760D-08. 1 2 3 0.00104415 0.00000133 0.00000000 0.00000128 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.45716 2.45887 2.62802 2.77933 2.78191 2.77373 2.88231 2.71192 2.63167 2.88569 2.09348 2.09307 2.78296 2.64206 2.70067 2.65548 2.66949 2.72157 2.06647 2.73534 2.68593 2.06594 2.68028 2.07165 2.67237 2.07075 2.67874 2.07061 2.07063 2.08967 2.08513 2.08918 2.08429 2.08377 2.09902 2.15035 2.10279 2.01956 2.14048 2.06319 2.07674 1.91478 2.25135 2.11662 1.79617 1.94632 1.95467 1.95331 1.95582 1.85993 1.89875 2.08438 2.29960 1.92219 2.25735 2.10365 1.89287 2.28708 2.10323 2.11111 2.08916 2.08114 2.08390 2.16521 2.03223 2.08706 2.13925 2.05547 2.14386 2.00432 2.12745 2.07619 2.10998 2.09702 2.07301 2.11052 2.09966 2.10370 2.09147 2.08802 2.10660 2.08983 2.08676 1.95699 1.92746 1.89736 1.87964 1.91638 1.88474 1.93439 1.89701 1.96560 1.87748 1.89951 1.88724 2.62599 -0.44796 -0.35383 2.85541 1.73610 -0.36021 -2.42499 -1.56017 2.62670 0.56193 -0.68774 -2.74753 1.44489 2.60399 0.54421 -1.54656 2.77821 -0.49303 -0.44123 2.57071 0.00364 -2.09307 2.10750 -3.10642 1.08005 -1.00256 -0.00045 3.11241 3.11247 -0.05786 3.11604 0.03886 0.00918 -3.06800 -0.00569 3.13745 2.08619 -1.05385 -2.10876 1.03438 -0.00325 -3.14113 -3.11129 0.03402 0.00738 -3.07607 3.11250 0.02905 0.00569 -3.13916 -3.13730 0.00104 3.13806 -0.00221 -0.00184 3.14107 3.13801 -0.00298 0.00051 -3.14048 -2.99462 0.08439 0.08285 -3.12132 -0.34029 2.93994 2.86712 -0.13584 -2.92145 0.09184 0.16477 -3.10512 0.00113 -3.14012 3.14141 0.00015 -0.00123 3.14080 3.13977 -0.00139 0.00041 3.14157 -3.14152 -0.00036 -0.00008 0.00008 -0.00004 0.00002 0.00001 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00003 -0.00004 0.00004 0.00000 -0.00004 -0.00002 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00005 -0.00006 0.00005 -0.00018 -0.00001 0.00006 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00005 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00008 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00007 0.00003 0.00004 -0.00006 0.00000 0.00009 -0.00015 0.00006 0.00000 0.00010 -0.00010 -0.00002 0.00001 0.00001 0.00002 0.00004 -0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00004 0.00007 -0.00003 -0.00001 0.00006 -0.00004 0.00004 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00018 0.00020 -0.00003 0.00005 -0.00002 0.00008 0.00004 -0.00010 -0.00002 -0.00002 0.00003 0.00071 0.00065 0.00069 0.00063 0.00012 0.00029 0.00030 0.00012 0.00029 0.00030 -0.00146 -0.00151 -0.00150 -0.00148 -0.00153 -0.00152 -0.00028 -0.00029 -0.00026 -0.00028 0.00002 -0.00002 -0.00003 0.00001 -0.00003 -0.00004 -0.00003 -0.00022 -0.00003 -0.00021 -0.00008 -0.00010 -0.00009 -0.00010 0.00000 0.00006 0.00006 0.00012 0.00005 0.00011 0.00003 -0.00002 0.00025 0.00020 0.00018 0.00019 -0.00005 -0.00004 -0.00002 0.00003 -0.00007 -0.00003 -0.00004 -0.00002 0.00003 0.00005 0.00006 0.00006 0.00001 0.00000 0.00033 0.00039 0.00034 0.00040 -0.00038 -0.00036 -0.00043 -0.00042 0.00015 0.00014 0.00014 0.00013 0.00000 -0.00003 -0.00003 -0.00005 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00012 0.00005 -0.00008 0.00009 0.00003 0.00006 -0.00004 0.00002 -0.00004 -0.00005 0.00001 0.00002 -0.00007 0.00001 -0.00005 -0.00005 -0.00002 0.00002 -0.00002 -0.00007 -0.00005 -0.00004 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00001 -0.00004 -0.00010 0.00006 0.00003 -0.00004 0.00003 0.00003 -0.00002 -0.00005 -0.00003 0.00008 -0.00007 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00006 0.00007 -0.00004 -0.00003 0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00005 -0.00004 0.00000 -0.00001 0.00008 -0.00004 0.00024 -0.00015 -0.00009 -0.00016 0.00019 -0.00004 -0.00029 0.00009 0.00019 -0.00001 0.00005 -0.00004 0.00000 0.00006 -0.00005 0.00000 -0.00007 0.00008 0.00000 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0.00002 -0.00001 -0.00004 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00001 -0.00007 -0.00003 0.00009 0.00007 -0.00010 0.00003 0.00012 -0.00017 0.00001 -0.00003 0.00018 -0.00017 -0.00003 0.00001 0.00003 0.00004 0.00003 -0.00001 -0.00004 0.00003 -0.00004 -0.00004 0.00005 -0.00002 -0.00002 0.00000 0.00002 0.00006 -0.00005 -0.00001 -0.00003 0.00007 -0.00001 0.00020 -0.00008 -0.00012 -0.00017 0.00025 -0.00008 -0.00025 0.00006 0.00019 -0.00001 0.00006 -0.00005 0.00000 0.00005 -0.00006 -0.00001 -0.00008 0.00009 0.00000 -0.00009 0.00009 -0.00010 -0.00001 0.00009 0.00019 -0.00009 -0.00008 0.00010 -0.00009 -0.00004 0.00005 -0.00009 0.00007 -0.00004 -0.00010 0.00023 0.00017 0.00148 0.00131 0.00136 0.00120 0.00104 0.00108 -0.00313 -0.00320 -0.00320 -0.00289 -0.00296 -0.00297 0.00040 0.00032 0.00009 0.00001 0.00003 0.00005 0.00008 -0.00015 -0.00013 -0.00010 -0.00013 -0.00049 0.00004 -0.00033 0.00007 -0.00036 -0.00012 -0.00056 0.00008 0.00011 0.00011 0.00014 0.00005 0.00008 0.00018 0.00010 0.00060 0.00052 0.00034 0.00039 -0.00012 -0.00007 -0.00016 -0.00009 -0.00018 -0.00011 0.00004 -0.00002 0.00007 0.00001 0.00018 0.00016 0.00010 0.00007 0.00046 0.00051 0.00089 0.00095 -0.00054 -0.00045 -0.00061 -0.00052 0.00021 0.00010 0.00017 0.00006 -0.00001 -0.00006 0.00005 0.00000 -0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00004 0.00003 2.45704 2.45907 2.62800 2.77936 2.78199 2.77361 2.88225 2.71201 2.63164 2.88563 2.09347 2.09310 2.78289 2.64202 2.70060 2.65542 2.66946 2.72161 2.06645 2.73535 2.68592 2.06591 2.68027 2.07165 2.67234 2.07074 2.67871 2.07059 2.07062 2.08961 2.08510 2.08927 2.08436 2.08367 2.09905 2.15047 2.10263 2.01958 2.14045 2.06336 2.07657 1.91475 2.25136 2.11666 1.79621 1.94634 1.95466 1.95327 1.95585 1.85989 1.89871 2.08442 2.29958 1.92217 2.25735 2.10367 1.89293 2.28703 2.10322 2.11108 2.08924 2.08112 2.08410 2.16513 2.03211 2.08689 2.13950 2.05539 2.14360 2.00437 2.12764 2.07618 2.11004 2.09697 2.07301 2.11057 2.09961 2.10369 2.09139 2.08811 2.10660 2.08974 2.08684 1.95689 1.92745 1.89744 1.87983 1.91629 1.88466 1.93449 1.89692 1.96556 1.87754 1.89942 1.88731 2.62595 -0.44806 -0.35360 2.85558 1.73758 -0.35890 -2.42363 -1.55897 2.62774 0.56301 -0.69087 -2.75073 1.44169 2.60110 0.54125 -1.54953 2.77861 -0.49271 -0.44114 2.57073 0.00367 -2.09303 2.10758 -3.10657 1.07992 -1.00266 -0.00057 3.11192 3.11251 -0.05819 3.11611 0.03850 0.00906 -3.06855 -0.00561 3.13756 2.08631 -1.05371 -2.10871 1.03447 -0.00308 -3.14103 -3.11069 0.03454 0.00772 -3.07569 3.11238 0.02897 0.00553 -3.13925 -3.13748 0.00092 3.13809 -0.00223 -0.00178 3.14108 3.13820 -0.00282 0.00061 -3.14041 -2.99416 0.08491 0.08374 -3.12037 -0.34083 2.93949 2.86650 -0.13636 -2.92124 0.09194 0.16494 -3.10506 0.00112 -3.14018 3.14146 0.00015 -0.00126 3.14078 3.13976 -0.00139 0.00041 3.14155 -3.14147 -0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000015 0.006650 0.001044 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.952938e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 14 14 15 15 16 16 17 18 18 18 19 19 19 4 4 11 18 19 13 6 7 10 8 20 21 9 12 9 14 15 11 22 13 13 23 16 24 17 25 17 26 27 28 29 30 31 32 33 1.3003 1.3012 1.3907 1.4708 1.4721 1.4678 1.5253 1.4351 1.3926 1.527 1.1078 1.1076 1.4727 1.3981 1.4291 1.4052 1.4126 1.4402 1.0935 1.4475 1.4213 1.0933 1.4183 1.0963 1.4142 1.0958 1.4175 1.0957 1.0957 1.1058 1.1034 1.1055 1.103 1.1027 1.1108 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 18 1 1 2 6 6 7 5 5 5 8 8 20 5 5 9 6 6 9 7 7 8 5 5 11 3 3 10 7 7 13 4 4 11 8 8 16 9 9 17 14 14 17 15 15 16 3 3 3 28 28 29 3 3 3 31 31 32 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 19 2 13 13 7 10 10 8 20 21 20 21 21 9 12 12 9 14 14 8 15 15 11 22 22 10 13 13 13 23 23 11 12 12 16 24 24 17 25 25 17 26 26 16 27 27 28 29 30 29 30 30 31 32 33 32 33 33 123.2062 120.4811 115.7125 122.6406 118.212 118.9884 109.7089 128.9931 121.2736 102.9129 111.5156 111.9943 111.9166 112.0602 106.5659 108.7901 119.4261 131.7576 110.1335 129.3365 120.53 108.4536 131.0398 120.5063 120.9579 119.7003 119.2403 119.3985 124.0576 116.4383 119.58 122.57 117.7698 122.834 114.839 121.8941 118.9567 120.8931 120.1502 118.7746 120.9236 120.3018 120.533 119.8322 119.6348 120.6994 119.7383 119.5623 112.127 110.4352 108.7105 107.6953 109.8006 107.9877 110.8325 108.6905 112.6205 107.572 108.8339 108.1309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 19 19 11 11 11 19 19 19 11 11 11 18 18 18 1 1 2 2 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 20 20 21 21 5 5 12 12 5 5 9 9 6 6 14 14 6 6 9 9 7 7 8 8 5 5 22 22 3 3 10 10 7 7 23 23 8 8 24 24 9 9 25 25 14 14 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 11 11 11 11 18 18 18 18 18 18 19 19 19 19 19 19 13 13 13 13 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 10 13 10 13 28 29 30 28 29 30 31 32 33 31 32 33 11 12 11 12 8 20 21 8 20 21 9 12 9 12 11 22 11 22 9 14 9 14 9 14 8 15 8 15 13 23 13 23 7 15 7 15 16 24 16 24 17 25 17 25 3 13 3 13 4 12 4 12 4 11 4 11 17 26 17 26 16 27 16 27 15 27 15 150.4582 -25.6661 -20.2728 163.6029 99.4713 -20.6385 -138.9415 -89.3912 150.499 32.196 -39.4049 -157.4217 82.7862 149.1976 31.1808 -88.6113 159.1798 -28.2486 -25.2807 147.2909 0.2087 -119.9242 120.7509 -177.9846 61.8826 -57.4423 -0.0256 178.3277 178.3314 -3.3152 178.536 2.2266 0.5262 -175.7832 -0.3261 179.7629 119.5301 -60.3809 -120.8231 59.2659 -0.1864 -179.9735 -178.2637 1.9493 0.4231 -176.2459 178.3332 1.6642 0.3258 -179.8607 -179.7541 0.0595 179.7974 -0.1267 -0.1057 179.9703 179.7949 -0.1705 0.0293 -179.936 -171.579 4.8354 4.7472 -178.8384 -19.4971 168.446 164.2738 -7.7831 -167.387 5.2619 9.4406 -177.9105 0.0648 -179.9159 179.9895 0.0088 -0.0702 179.9548 179.8953 -0.0797 0.0236 179.9986 -179.9956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 AuxInfo=1/0/N:18,19,16,17,14,15,6,10,12,8,5,9,7,11,13,3,4,1,2/E:(1,2)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:33O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1s2;;s5;s5;s6;s7s8;s5;s3s10;s7;s4s11s12;s8;s9;s14;s15s16;s3;s3;s6;s6;s10;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.159717 0.000000 3.680160 3.118064 0.000000 1.216402 1.219878 2.884513 0.000000 4.908454 4.972558 3.752790 4.258645 0.000000 6.346107 6.454128 5.110833 5.748554 1.510458 0.000000 4.231004 4.535469 4.255919 3.727071 1.434926 2.413804 0.000000 6.532151 6.835101 6.105312 6.068942 2.366780 1.512121 2.347837 0.000000 5.425712 5.850789 5.700845 5.050093 2.353316 2.414807 1.467423 1.430140 0.000000 4.584829 4.404081 2.510559 3.816032 1.378599 2.606018 2.450821 3.723940 3.664821 0.000000 3.381679 3.079608 1.441867 2.531337 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0.86347 0.85439 0.87558 -0.04343 -0.13341 0.20669 1.17432 0.81401 0.74900 0.55824 0.93181 0.93797 0.77338 0.06165 0.19825 0.23915 1.17432 0.81401 0.74988 0.53975 0.92629 0.94146 0.77222 0.07201 0.16781 0.23812 1.17438 0.81413 0.75616 0.50989 0.94304 0.91387 0.76268 0.15594 -0.03361 0.23833 1.17439 0.81411 0.75539 0.51385 0.92473 0.93194 0.76311 0.03999 0.08380 0.23928 1.17427 0.81427 0.73150 0.71466 0.90351 0.96567 0.81358 0.19779 0.22079 0.12623 1.17428 0.81432 0.73439 0.70182 0.94900 0.84638 0.88510 0.24581 0.13560 0.16704 0.50490 0.24663 0.50516 0.24586 0.51769 0.22180 0.51303 0.22003 0.52030 0.23070 0.51971 0.23374 0.51889 0.25040 0.51874 0.24922 0.51346 0.25832 0.50428 0.21042 0.51559 0.28110 0.51200 0.24499 0.51142 0.24774 0.51660 0.28411 -2.5516 -4.6890 0.1534 5.3405 -106.3278 -104.8665 -115.2396 -14.6482 0.9059 -3.9188 2.4835 3.9448 -6.4283 -14.6482 0.9059 -3.9188 -76.7688 -29.5607 11.2035 -46.2047 -55.8559 8.9824 1.5907 -10.2863 -0.5273 3.2353 -5467.1426 -1493.0463 -335.3841 -180.8171 86.9736 -77.0757 69.6095 68.8367 102.0106 -1226.9509 -1111.0668 -317.6381 15.5541 28.0175 -9.8195 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 0 240.17269999999985 AuxInfo=1/0/N:18,19,16,17,14,15,6,10,12,8,5,9,7,11,13,3,4,1,2/E:(1,2)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:33O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1s2;;s5;s5;s6;s7s8;s5;s3s10;s7;s4s11s12;s8;s9;s14;s15s16;s3;s3;s6;s6;s10;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282299 0.000000 4.256200 2.920613 0.000000 1.300276 1.301180 3.050072 0.000000 5.002991 4.986748 3.717272 4.250638 0.000000 6.427315 6.485890 5.072391 5.749196 1.525250 0.000000 4.146257 4.718670 4.260733 3.722373 1.435088 2.421203 0.000000 6.463707 6.988723 6.091120 6.064540 2.387303 1.527041 2.354487 0.000000 5.249215 6.088941 5.703912 5.042084 2.364263 2.424178 1.472680 1.429134 0.000000 4.830986 4.276400 2.444281 3.816605 1.392620 2.634170 2.464517 3.758963 3.688833 0.000000 3.690359 2.929885 1.390691 2.559994 2.465154 3.927552 2.878492 4.794603 4.328455 1.440193 0.000000 2.748222 3.563019 3.791065 2.434613 2.446573 3.740419 1.398116 3.729570 2.620304 2.845913 2.507865 0.000000 2.376891 2.387188 2.506765 1.467797 2.804850 4.314799 2.436560 4.735493 3.865110 2.454721 1.447478 1.421334 0.000000 7.700343 8.347916 7.483370 7.397187 3.772661 2.650821 3.688607 1.405218 2.461177 5.120691 6.198008 5.014391 6.107382 0.000000 5.558167 6.799110 6.852907 5.662849 3.750966 3.763723 2.626057 2.467310 1.412634 5.025005 5.476059 3.331580 4.731751 2.860077 0.000000 7.907303 8.874292 8.388435 7.827371 4.756754 3.902472 4.269845 2.432332 2.817911 6.147435 7.042109 5.410488 6.682739 1.418345 2.460907 0.000000 6.958621 8.190753 8.114531 7.071834 4.745962 4.330185 3.858673 2.818846 2.432818 6.105764 6.736560 4.721500 6.102540 2.462508 1.414156 1.417529 0.000000 4.010267 2.723478 1.470756 3.008354 4.914675 6.330436 5.188138 7.211491 6.642460 3.768748 2.517429 4.416743 3.054983 8.606076 7.641954 9.395706 8.970594 0.000000 5.694663 4.129721 1.472122 4.449583 4.271115 5.356632 5.171614 6.619893 6.522036 2.878887 2.485585 4.991270 3.828532 7.952060 7.795794 9.023585 8.953199 2.491782 0.000000 7.030654 6.826596 5.404474 6.249486 2.189310 1.107824 3.179842 2.195905 3.183241 3.011006 4.354791 4.420256 4.870175 3.024815 4.452365 4.330991 4.901963 6.774834 5.471846 0.000000 7.061715 7.101399 5.318276 6.367909 2.195126 1.107608 3.189795 2.197529 3.192915 2.993596 4.335768 4.444877 4.901217 3.020742 4.462349 4.331734 4.908449 6.533622 5.462558 1.775885 0.000000 5.813870 4.996242 2.670942 4.723845 2.155053 2.904018 3.451064 4.287092 4.515841 1.093531 2.192841 3.938719 3.452750 5.544612 5.903875 6.718901 6.866523 4.067244 2.512687 3.052220 2.989547 0.000000 2.359226 3.801356 4.655651 2.580022 3.457562 4.609862 2.189884 4.297017 2.972855 3.937968 3.476735 1.093251 2.159479 5.431996 3.206979 5.553171 4.614582 5.055173 5.945517 5.297764 5.341754 5.031106 0.000000 8.637135 9.117785 7.995777 8.236095 4.324213 2.945856 4.534795 2.181365 3.460417 5.569847 6.788735 5.909710 6.887631 1.096272 3.956319 2.185283 3.454798 9.194994 8.286291 3.074039 3.062921 5.797235 6.423385 0.000000 4.938927 6.453257 6.921527 5.270717 4.287155 4.611306 2.947645 3.465738 2.187983 5.409817 5.581406 3.176115 4.589266 3.955860 1.095793 3.453567 2.182737 7.537279 8.015612 5.318042 5.329979 6.389491 2.698711 5.052089 0.000000 8.964146 9.961607 9.456049 8.914588 5.795111 4.818265 5.364031 3.426680 3.913575 7.179207 8.118782 6.500783 7.778424 2.181403 3.448361 1.095718 2.178536 10.477257 10.046082 5.145507 5.144268 7.690401 6.605907 2.514047 4.351453 0.000000 7.449166 8.869689 9.025210 7.721704 5.779906 5.424881 4.783533 3.914500 3.428087 7.116690 7.648361 5.472967 6.886803 3.450363 2.176631 2.177762 1.095730 9.798627 9.934940 5.981474 5.988735 7.917496 5.177951 4.352929 2.510575 2.499929 0.000000 3.930524 2.229228 2.147352 2.954214 5.595243 7.053388 5.762184 7.885497 7.229861 4.473212 3.132439 4.842630 3.435505 9.289835 8.159882 10.027450 9.525271 1.105808 3.026574 7.413573 7.373657 4.812068 5.353296 9.916949 7.965499 11.119133 10.311616 0.000000 3.363303 2.748521 2.124580 2.626015 4.851975 6.295464 4.873596 6.988807 6.276189 3.930971 2.650129 3.974219 2.753973 8.359359 7.145923 9.026671 8.492146 1.103401 3.382158 6.893778 6.496596 4.430942 4.473049 9.030795 6.946851 10.106909 9.254367 1.783830 0.000000 5.030969 3.791206 2.104413 4.094570 5.567158 6.878491 5.995794 7.866598 7.418290 4.348342 3.313695 5.351012 4.045957 9.237806 8.470392 10.099623 9.758034 1.105549 2.564535 7.320014 6.922956 4.417081 6.031784 9.748840 8.423795 11.162850 10.613998 1.809228 1.786940 0.000000 6.025258 4.404727 2.130385 4.741866 4.038287 4.982733 5.053075 6.297287 6.319911 2.726986 2.682109 5.039846 4.018370 7.585369 7.629908 8.704191 8.720921 3.380472 1.102956 4.889491 5.195999 2.236404 6.028442 7.858522 7.930511 9.699308 9.726337 3.755574 4.229141 3.622915 0.000000 6.105567 4.285993 2.103199 4.870980 5.333731 6.446536 6.154030 7.695901 7.541150 3.945486 3.353330 5.825325 4.545986 9.036086 8.778271 10.089578 9.973552 2.558881 1.102686 6.521474 6.561267 3.602905 6.702603 9.376291 8.929081 11.119912 10.934322 2.798710 3.619000 2.409461 1.779547 0.000000 6.359633 5.039133 2.158418 5.184373 4.383669 5.284026 5.420673 6.623661 6.678856 3.052604 2.993978 5.420652 4.393287 7.895951 7.995673 9.034846 9.075709 3.029846 1.110753 5.460293 5.161875 2.436397 6.421648 8.137769 8.303860 10.020891 10.086307 3.789211 3.768813 2.796140 1.800355 1.792201 0.000000 0.8057171 0.2182949 0.1759064 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= 211 211 212 212 212 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8990 LenP2D= 29495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.30D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 212 212 212 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -838.357630796881 -838.088991378222 0.268639418659 -832.758880907806 5.330110470416 -838.445984657627 -5.687103749821 -838.283034060212 0.162950597415 -838.733050551945 -0.450016491733 -838.746296118681 -0.013245566736 -838.752493343969 -0.006197225287 -838.753400058421 -0.000906714453 -838.753730333844 -0.000330275422 -838.753856634412 -0.000126300569 -838.753887664866 -0.000031030454 -838.753895842327 -0.000008177461 -838.753897638857 -0.000001796530 -838.753997635886 -0.000099997028 -838.753997818075 -0.000000182189 -838.753997829467 -0.000000011392 -838.753997933280 -0.000000103813 -838.753997964170 -0.000000030890 -838.753997969797 -0.000000005627 -838.753997969964 -0.000000000167 -838.753997969982 -0.000000000018 -838.753997969986 -0.000000000005 -838.753997970 23 8.356490311480e+02 -4.664510283927e+03 1.634970152525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00387125e+00 -1.84480072e+00 6.03444298e-02 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000352275 0.067258460 0.071437802 0.055230493 -0.000619726 -0.078743579 -0.005983086 -0.014515897 -0.006046779 -0.048524211 -0.056868818 0.008546136 -0.012265935 0.007437391 -0.001290914 -0.000857683 -0.005618219 0.000961664 -0.012439300 -0.019029219 0.002551821 0.011117362 0.002191817 -0.000361638 0.009272238 -0.014115126 0.002269584 0.010186915 0.000859181 0.000213005 0.017441554 -0.002666230 0.004814837 0.015060858 0.014001588 -0.002571677 -0.018722015 0.001496290 -0.002036031 -0.007329723 -0.002535748 0.000328025 -0.005173347 0.010582452 -0.001614772 -0.011930869 -0.007993255 0.001279351 -0.000244740 0.013903627 -0.002066417 0.009375687 0.014989781 -0.000713389 0.005725330 0.013830486 0.005865801 0.000218444 -0.000415660 0.000054053 0.000095491 -0.000528277 -0.000032381 0.002200550 -0.003562315 0.001445522 0.001017761 0.002515747 0.000207581 -0.002323571 -0.005620213 0.000849926 0.001541875 0.005426157 -0.000875496 -0.004565863 0.000226869 -0.000002689 -0.003193104 0.003080583 -0.000450119 0.001473850 -0.001911431 -0.000070627 -0.000027984 -0.005359964 0.004436258 -0.003719922 -0.008993298 -0.001143801 -0.001379633 0.000108674 -0.000636860 0.000318548 -0.000808169 -0.001517717 -0.001948242 -0.006747539 -0.005086482 0.078743579 0.017050084 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -838.783412633547 -838.783433768657 -0.000021135109 -838.783424524090 0.000009244567 -838.783433679315 -0.000009155225 -838.783434243212 -0.000000563897 -838.783434266939 -0.000000023728 -838.783434268789 -0.000000001849 -838.783434268806 -0.000000000017 -838.783434268840 -0.000000000035 -838.783434268841 0.000000000000 -838.783434269 10 8.347394082304e+02 -4.640853613851e+03 1.623924478286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V -18.777523 -18.775104 -14.188518 -14.047983 -9.977736 -9.961173 -9.945529 -9.933164 -9.930964 -9.921359 -9.920294 -9.919288 -9.918477 -9.917849 -9.916689 -9.909905 -9.909151 -9.908904 -9.908642 -1.082700 -0.926197 -0.889441 -0.818134 -0.782515 -0.748186 -0.713204 -0.699754 -0.674129 -0.670072 -0.656795 -0.618161 -0.602076 -0.565999 -0.536644 -0.530237 -0.513877 -0.484893 -0.473017 -0.461060 -0.444810 -0.442332 -0.430222 -0.422107 -0.417460 -0.410713 -0.409898 -0.406515 -0.391151 -0.377905 -0.373621 -0.372388 -0.368361 -0.351597 -0.343817 -0.336602 -0.325734 -0.324368 -0.304488 -0.299169 -0.279144 -0.246195 -0.243416 -0.237594 -0.225727 -0.224413 -0.213727 -0.178898 -0.114688 -0.064664 -0.048998 -0.033812 -0.005246 0.050465 0.065986 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1.181284 1.200302 1.210404 1.240782 1.257644 1.282192 1.334142 1.383471 1.399682 1.447353 1.463520 1.524431 1.606218 1.735599 22.260924 22.447935 22.523496 22.531938 22.551352 22.576977 22.609104 22.619424 22.651137 22.665932 22.701110 22.726780 22.754532 22.787188 22.817732 31.357684 31.531957 41.480965 41.564452 29.116957 29.117129 22.047461 22.047259 15.956715 15.954326 15.957416 15.957254 15.952714 15.952763 15.955641 15.952747 15.951832 15.953167 15.952341 15.954590 15.955861 15.955675 15.955595 2.473245 2.794823 1.858423 1.489261 1.600341 1.629571 1.646215 1.636758 1.531889 1.600748 1.725357 1.642377 1.743994 1.586311 1.474705 1.455261 1.730196 1.784695 1.373512 1.579403 1.419693 1.738879 1.204281 2.070121 1.491378 1.336913 0.920403 1.350852 1.439823 1.460710 1.249671 1.115337 1.334709 1.233671 1.539890 1.119248 1.455343 1.005186 1.498487 1.434460 1.199484 1.946468 1.929774 2.166894 1.239751 1.396399 2.478021 1.589330 2.459404 1.489245 1.542416 1.571072 1.671606 1.878992 1.219091 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2.893929 2.717758 2.914170 3.021595 2.725252 2.742708 3.415406 2.935406 3.411755 2.927920 2.915891 4.165809 4.903820 5.336459 57.412634 57.408491 57.398511 57.405239 57.395815 57.406443 57.411835 57.410360 57.408248 57.393165 57.391273 57.394166 57.404427 57.387511 57.383020 80.067003 80.069822 105.851111 105.839740 8.347394082304D+02 PT5670S Sat Dec 2 20:17:33 2017 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 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.152065 -0.173829 -0.197990 0.011676 0.331593 -0.711096 0.233988 0.298838 0.172835 -0.545708 0.261011 -0.548095 0.260702 -0.437765 -0.395872 -0.234818 -0.240572 -0.662272 -0.653739 0.248462 0.248983 0.260505 0.266940 0.249002 0.246553 0.230715 0.232041 0.228216 0.285305 0.203313 0.243014 0.240840 0.199290 0.00000 -9.96117 -9.94553 -9.93316 -9.93096 -9.92136 -9.92029 -9.91929 -9.91848 -9.91785 -9.91669 -9.90990 -9.90915 -9.90890 -9.90864 -1.08270 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13275 0.85886 0.98818 0.93134 1.26435 0.98377 1.04101 0.42026 0.26265 0.34394 1.13275 0.85886 0.98674 0.93827 0.95397 1.32296 1.01398 0.24870 0.44574 0.33304 1.15910 0.83119 0.81048 0.71029 0.97644 1.01106 1.09813 0.08945 0.16056 0.28882 1.15965 0.83052 0.88881 0.66047 0.97012 0.97819 0.96057 0.16395 0.15946 0.22975 1.17441 0.81366 0.75570 0.44608 0.92350 0.89690 0.75425 -0.09200 -0.15826 0.16732 1.17421 0.81413 0.72003 0.69395 0.85715 0.91394 0.93013 0.18836 0.16813 0.24045 1.17430 0.81372 0.74923 0.46063 0.91478 0.90607 0.80606 -0.07355 -0.19032 0.18437 1.17438 0.81377 0.75311 0.42773 0.92404 0.88116 0.77872 -0.10374 -0.11108 0.18362 1.17435 0.81373 0.75349 0.45255 0.90441 0.91513 0.79081 -0.05996 -0.10699 0.19289 1.17426 0.81394 0.73796 0.61530 0.91051 0.91687 0.82432 0.11319 0.20810 0.27080 1.17439 0.81398 0.76403 0.32045 0.85044 0.90959 0.80406 -0.08262 -0.09697 0.18446 1.17433 0.81391 0.74710 0.60967 0.90234 0.95952 0.76467 0.18771 0.19991 0.21661 1.17429 0.81394 0.75341 0.38445 0.86329 0.83186 0.89514 -0.04890 -0.11272 0.22274 1.17436 0.81403 0.74849 0.56841 0.92113 0.92080 0.77997 0.06395 0.19154 0.24197 1.17436 0.81404 0.74958 0.55188 0.91840 0.92179 0.77855 0.06877 0.16967 0.23683 1.17442 0.81416 0.75548 0.52349 0.93635 0.89537 0.76907 0.15034 -0.01046 0.22722 1.17442 0.81413 0.75522 0.52583 0.91913 0.91375 0.76833 0.03378 0.09741 0.23352 1.17426 0.81436 0.73482 0.72722 0.86916 0.94114 0.87708 0.16785 0.18118 0.17048 1.17425 0.81437 0.73397 0.71484 0.95098 0.81849 0.91989 0.23348 0.10878 0.19847 0.50488 0.24650 0.50542 0.24703 0.51662 0.22622 0.50740 0.20244 0.51631 0.24296 0.51562 0.24024 0.51585 0.25781 0.51577 0.25650 0.50403 0.21426 0.51214 0.23969 0.51266 0.26501 0.51166 0.23874 0.51178 0.23806 0.50971 0.26117 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 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.227103 -0.234987 -0.135522 -0.001483 0.318431 -0.700477 0.254695 0.278286 0.169595 -0.585261 0.358197 -0.575768 0.222498 -0.424660 -0.383874 -0.235447 -0.235534 -0.657552 -0.667543 0.248621 0.247550 0.257158 0.290163 0.240723 0.244139 0.226343 0.227733 0.281705 0.248165 0.222330 0.249601 0.250160 0.229117 0.00000 -4.17072786e-01 -2.50901342e+00 7.58972080e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0601 -6.3773 0.1929 6.4677 -100.1522 -108.2755 -113.6834 -19.6111 -3.0221 -3.0146 7.2181 -0.9051 -6.3130 -19.6111 -3.0221 -3.0146 -39.4407 -46.6471 4.1217 -41.2570 -69.7722 -13.0945 8.2362 -5.4517 12.6366 8.7929 -5519.9619 -1589.7684 -278.8273 -228.0402 -1.1549 -97.2534 149.6765 72.2135 143.7846 -1249.3354 -1105.9472 -311.9190 -4.3834 59.3122 14.1327 0 -838.7834343 3.573E-9 2.814E-5 5.3665084,-0.6729324,-4.693576,-14.5803951,-2.2468233,-2.2413139 C01 [X(C15H14N2O2)] -0.4170728 -2.5090134 0.0758972 @ 0.000019133 -0.000061004 0.000044104 0.000057717 -0.000000604 0.000046055 -0.000049827 0.000060516 -0.000000002 -0.000086173 0.000043545 -0.000095715 0.000013014 -0.000028975 0.000005565 0.000004152 0.000029872 -0.000011729 0.000000269 0.000009216 -0.000013292 -0.000014478 0.000019509 0.000000824 0.000007535 -0.000033292 0.000009454 -0.000061161 0.000004571 -0.000016955 0.000095946 -0.000040302 0.000005226 -0.000015602 0.000054405 -0.000001893 -0.000079299 -0.000027416 0.000007379 0.000026537 0.000003122 0.000005540 0.000001697 -0.000009390 -0.000003889 0.000006005 0.000013997 -0.000005089 0.000003032 -0.000019329 0.000005494 0.000000925 0.000059581 -0.000019495 0.000038819 0.000008245 0.000014637 -0.000003442 0.000001541 0.000002123 0.000002796 -0.000008877 0.000004337 0.000013649 0.000012057 0.000017544 0.000022518 -0.000005835 -0.000001699 -0.000005359 0.000004835 -0.000000884 -0.000009393 -0.000001511 -0.000005499 0.000008329 -0.000013334 0.000001913 0.000012047 0.000002525 -0.000003964 -0.000000002 -0.000035143 0.000006958 0.000003485 -0.000022637 0.000009656 0.000020601 -0.000016041 -0.000011915 -0.000002045 -0.000004665 0.000013209 -0.000014600 0.000008624 -0.000012466 -0.000016824 -0.000007806 0.000004467 240.17269999999985 AuxInfo=1/0/N:18,19,16,17,14,15,6,10,12,8,5,9,7,11,13,3,4,1,2/E:(1,2)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:33O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1s2;;s5;s5;s6;s7s8;s5;s3s10;s7;s4s11s12;s8;s9;s14;s15s16;s3;s3;s6;s6;s10;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000224052 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:18,19,16,17,14,15,6,10,12,8,5,9,7,11,13,3,4,1,2/E:(1,2)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:33O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1s2;;s5;s5;s6;s7s8;s5;s3s10;s7;s4s11s12;s8;s9;s14;s15s16;s3;s3;s6;s6;s10;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27466.inp" -scrdir="/scratch/" chk=000224052-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 000224052 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 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 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| 0.000171 0.000050 0.022245 0.005764 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.874495e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1343.4062732407 218 512 218 67 67 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 33 33 33 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 0 240.17269999999985 AuxInfo=1/0/N:18,19,16,17,14,15,6,10,12,8,5,9,7,11,13,3,4,1,2/E:(1,2)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:33O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1s2;;s5;s5;s6;s7s8;s5;s3s10;s7;s4s11s12;s8;s9;s14;s15s16;s3;s3;s6;s6;s10;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282300 0.000000 4.256200 2.920613 0.000000 1.300276 1.301181 3.050071 0.000000 5.002991 4.986748 3.717271 4.250637 0.000000 6.427315 6.485890 5.072391 5.749196 1.525250 0.000000 4.146257 4.718670 4.260733 3.722372 1.435088 2.421203 0.000000 6.463707 6.988724 6.091121 6.064540 2.387303 1.527041 2.354488 0.000000 5.249215 6.088942 5.703912 5.042084 2.364263 2.424177 1.472680 1.429134 0.000000 4.830987 4.276400 2.444281 3.816605 1.392620 2.634170 2.464517 3.758963 3.688833 0.000000 3.690360 2.929886 1.390690 2.559994 2.465153 3.927552 2.878492 4.794603 4.328455 1.440193 0.000000 2.748222 3.563020 3.791065 2.434613 2.446572 3.740419 1.398115 3.729570 2.620304 2.845913 2.507866 0.000000 2.376892 2.387188 2.506764 1.467797 2.804849 4.314799 2.436559 4.735493 3.865110 2.454721 1.447478 1.421334 0.000000 7.700343 8.347917 7.483370 7.397187 3.772662 2.650822 3.688608 1.405218 2.461177 5.120691 6.198008 5.014391 6.107383 0.000000 5.558167 6.799110 6.852907 5.662849 3.750966 3.763723 2.626057 2.467310 1.412634 5.025005 5.476059 3.331579 4.731751 2.860076 0.000000 7.907303 8.874292 8.388434 7.827371 4.756754 3.902472 4.269846 2.432332 2.817911 6.147435 7.042109 5.410488 6.682740 1.418345 2.460907 0.000000 6.958622 8.190754 8.114531 7.071834 4.745962 4.330185 3.858673 2.818846 2.432818 6.105764 6.736560 4.721500 6.102541 2.462507 1.414156 1.417529 0.000000 4.010267 2.723478 1.470756 3.008354 4.914675 6.330436 5.188138 7.211491 6.642460 3.768749 2.517429 4.416744 3.054983 8.606077 7.641954 9.395707 8.970594 0.000000 5.694664 4.129721 1.472123 4.449584 4.271115 5.356632 5.171615 6.619893 6.522036 2.878887 2.485585 4.991270 3.828532 7.952060 7.795794 9.023585 8.953199 2.491782 0.000000 7.030654 6.826597 5.404475 6.249486 2.189311 1.107824 3.179843 2.195905 3.183240 3.011006 4.354791 4.420257 4.870176 3.024815 4.452364 4.330991 4.901963 6.774834 5.471846 0.000000 7.061716 7.101400 5.318277 6.367909 2.195126 1.107608 3.189796 2.197529 3.192915 2.993597 4.335768 4.444877 4.901217 3.020742 4.462349 4.331733 4.908449 6.533623 5.462558 1.775884 0.000000 5.813871 4.996243 2.670943 4.723845 2.155053 2.904018 3.451064 4.287092 4.515841 1.093531 2.192841 3.938719 3.452750 5.544612 5.903874 6.718901 6.866523 4.067245 2.512687 3.052220 2.989547 0.000000 2.359226 3.801356 4.655650 2.580022 3.457562 4.609861 2.189883 4.297017 2.972856 3.937968 3.476735 1.093251 2.159479 5.431996 3.206980 5.553171 4.614583 5.055173 5.945517 5.297765 5.341755 5.031106 0.000000 8.637136 9.117785 7.995777 8.236095 4.324214 2.945856 4.534796 2.181365 3.460417 5.569847 6.788735 5.909710 6.887631 1.096273 3.956319 2.185283 3.454798 9.194995 8.286291 3.074039 3.062921 5.797234 6.423385 0.000000 4.938927 6.453258 6.921526 5.270717 4.287155 4.611305 2.947644 3.465738 2.187983 5.409816 5.581406 3.176114 4.589266 3.955859 1.095794 3.453567 2.182737 7.537279 8.015612 5.318042 5.329979 6.389491 2.698712 5.052088 0.000000 8.964146 9.961608 9.456049 8.914588 5.795111 4.818265 5.364031 3.426680 3.913575 7.179207 8.118782 6.500783 7.778425 2.181403 3.448361 1.095718 2.178536 10.477258 10.046082 5.145507 5.144268 7.690401 6.605907 2.514047 4.351453 0.000000 7.449166 8.869690 9.025210 7.721704 5.779907 5.424881 4.783533 3.914501 3.428088 7.116690 7.648361 5.472967 6.886803 3.450363 2.176631 2.177762 1.095731 9.798627 9.934940 5.981475 5.988735 7.917497 5.177952 4.352930 2.510575 2.499929 0.000000 3.930525 2.229228 2.147352 2.954214 5.595243 7.053388 5.762184 7.885497 7.229861 4.473213 3.132439 4.842631 3.435505 9.289836 8.159882 10.027450 9.525271 1.105808 3.026574 7.413574 7.373658 4.812069 5.353296 9.916950 7.965499 11.119133 10.311616 0.000000 3.363304 2.748521 2.124580 2.626015 4.851974 6.295464 4.873596 6.988808 6.276189 3.930972 2.650129 3.974219 2.753973 8.359359 7.145924 9.026671 8.492146 1.103402 3.382159 6.893778 6.496597 4.430943 4.473049 9.030795 6.946851 10.106909 9.254367 1.783830 0.000000 5.030970 3.791206 2.104414 4.094571 5.567158 6.878491 5.995795 7.866598 7.418290 4.348343 3.313695 5.351013 4.045957 9.237807 8.470393 10.099623 9.758035 1.105549 2.564535 7.320014 6.922957 4.417082 6.031784 9.748841 8.423796 11.162851 10.613999 1.809228 1.786940 0.000000 6.025258 4.404728 2.130386 4.741866 4.038287 4.982733 5.053075 6.297287 6.319911 2.726986 2.682109 5.039846 4.018369 7.585369 7.629908 8.704191 8.720921 3.380473 1.102956 4.889491 5.195999 2.236403 6.028442 7.858522 7.930510 9.699308 9.726337 3.755575 4.229142 3.622915 0.000000 6.105567 4.285992 2.103200 4.870980 5.333730 6.446535 6.154029 7.695900 7.541149 3.945486 3.353329 5.825325 4.545985 9.036086 8.778270 10.089577 9.973552 2.558881 1.102686 6.521474 6.561267 3.602905 6.702602 9.376291 8.929080 11.119912 10.934322 2.798711 3.619000 2.409460 1.779547 0.000000 6.359634 5.039133 2.158419 5.184372 4.383668 5.284025 5.420673 6.623661 6.678855 3.052604 2.993978 5.420652 4.393286 7.895951 7.995673 9.034845 9.075709 3.029847 1.110753 5.460293 5.161875 2.436397 6.421647 8.137769 8.303860 10.020890 10.086307 3.789211 3.768813 2.796140 1.800355 1.792201 0.000000 C15H14N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:18,19,16,17,14,15,6,10,12,8,5,9,7,11,13,3,4,1,2/E:(1,2)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:33O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1s2;;s5;s5;s6;s7s8;s5;s3s10;s7;s4s11s12;s8;s9;s14;s15s16;s3;s3;s6;s6;s10;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8057171 0.2182949 0.1759064 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= 10153 NPrTT= 52444 LenC2= 8990 LenP2D= 29495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.30D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 212 212 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -838.374057843022 -838.458720343580 -0.084662500558 -832.431483537904 6.027236805676 -838.438345583101 -6.006862045197 -838.241820754010 0.196524829091 -838.753341189091 -0.511520435080 -838.762487985989 -0.009146796899 -838.769876513412 -0.007388527422 -838.782072322357 -0.012195808945 -838.783142964955 -0.001070642599 -838.783227774012 -0.000084809057 -838.783289907833 -0.000062133820 -838.783314937794 -0.000025029961 -838.783323232593 -0.000008294799 -838.783472788777 -0.000149556184 -838.783472544491 0.000000244286 -838.783472981162 -0.000000436671 -838.783473001004 -0.000000019842 -838.783473182971 -0.000000181967 -838.783473203345 -0.000000020373 -838.783473203631 -0.000000000286 -838.783473203748 -0.000000000117 -838.783473203779 -0.000000000031 -838.783473204 23 8.347392017157e+02 -4.640853134210e+03 1.623924186050e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185728. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 9.83D+02 2.24D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 4.36D+02 6.03D+00. 99 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 2.16D+00 1.00D-01. 99 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 1.27D-03 2.61D-03. 75 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.60D-07 4.19D-05. 14 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 2.30D-11 5.32D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 3.33D-15 5.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 488 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.348 5.397 210.437 1.904 3.645 89.163 631.276 12.548 527.698 28.432 23.197 158.555 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2475S Sat Dec 2 20:28:07 2017 -18.77752 -18.77510 -14.18852 -14.04799 -9.97775 -9.96119 -9.94553 -9.93316 -9.93097 -9.92137 -9.92030 -9.91930 -9.91849 -9.91785 -9.91669 -9.90990 -9.90915 -9.90890 -9.90864 -1.08270 -0.92620 -0.88945 -0.81814 -0.78252 -0.74819 -0.71321 -0.69976 -0.67413 -0.67007 -0.65680 -0.61816 -0.60208 -0.56600 -0.53665 -0.53024 -0.51388 -0.48489 -0.47302 -0.46106 -0.44481 -0.44233 -0.43022 -0.42211 -0.41746 -0.41071 -0.40990 -0.40651 -0.39115 -0.37791 -0.37362 -0.37239 -0.36836 -0.35160 -0.34382 -0.33661 -0.32574 -0.32436 -0.30449 -0.29917 -0.27915 -0.24620 -0.24342 -0.23759 -0.22573 -0.22442 -0.21372 -0.17890 -0.11469 -0.06467 -0.04900 -0.03382 -0.00525 0.05045 0.06599 0.06909 0.08214 0.08695 0.08923 0.09510 0.10954 0.11829 0.12221 0.12562 0.12761 0.13323 0.13466 0.13773 0.15109 0.16214 0.16850 0.17444 0.17813 0.18707 0.19629 0.20296 0.20898 0.21164 0.21946 0.22294 0.23621 0.24658 0.25061 0.25649 0.26364 0.26741 0.28207 0.28700 0.29199 0.29361 0.30367 0.31325 0.31794 0.31852 0.32952 0.33368 0.33560 0.34580 0.34813 0.35783 0.36249 0.37168 0.38598 0.38924 0.39155 0.39811 0.40317 0.40638 0.41203 0.41736 0.42697 0.44043 0.44199 0.45644 0.46018 0.46032 0.47741 0.48062 0.49346 0.51136 0.52116 0.52850 0.53481 0.55226 0.56503 0.57481 0.58970 0.59005 0.61525 0.62070 0.62954 0.64112 0.65317 0.66902 0.69584 0.70031 0.72811 0.73182 0.76164 0.77166 0.78289 0.79310 0.80266 0.84394 0.86251 0.87919 0.89019 0.89397 0.91772 0.93149 0.94717 0.95971 0.96972 0.99712 1.00925 1.02911 1.03930 1.05422 1.07830 1.08222 1.09283 1.10067 1.11280 1.13506 1.14044 1.16985 1.18131 1.20030 1.21041 1.24078 1.25765 1.28219 1.33410 1.38349 1.39969 1.44737 1.46352 1.52441 1.60619 1.73560 22.26092 22.44793 22.52350 22.53194 22.55136 22.57697 22.60910 22.61942 22.65113 22.66593 22.70111 22.72677 22.75453 22.78718 22.81772 31.35768 31.53195 41.48097 41.56445 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 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.227118 -0.234929 -0.135487 -0.001513 0.318481 -0.700485 0.254550 0.278344 0.169567 -0.585237 0.358200 -0.575678 0.222538 -0.424711 -0.383907 -0.235453 -0.235560 -0.657507 -0.667528 0.248614 0.247542 0.257120 0.290177 0.240731 0.244157 0.226344 0.227747 0.281697 0.248150 0.222306 0.249607 0.250144 0.229098 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 18 19 O O N N C C C C C C C C C C C C C C C -0.227118 -0.234929 -0.135487 -0.001513 0.318481 -0.204329 0.254550 0.278344 0.169567 -0.328118 0.358200 -0.285501 0.222538 -0.183980 -0.139750 -0.009109 -0.007813 0.094646 0.061322 0.00000 3.93164807e-01 -2.47256365e+00 4.54849888e-01 3.29347623e+02 5.39661832e+00 2.10437464e+02 1.90422100e+00 3.64472331e+00 8.91633469e+01 -2.9336 0.0006 0.0008 0.0009 6.8691 8.9428 48.7854 63.9349 73.5077 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.7635 63.9282 73.5041 107.7842 127.9874 150.4662 172.0548 204.7400 228.6062 241.9739 252.0273 260.1321 265.3587 316.9586 327.7161 369.8772 389.9053 431.1916 434.2740 470.1108 478.2474 510.6454 561.3284 580.5692 611.0428 618.1519 660.9832 686.2985 688.8278 725.2892 732.6623 739.3581 774.0229 789.0131 820.8866 849.8229 872.4757 893.9347 920.5705 937.0405 966.6337 986.8638 993.9892 1022.0287 1050.9917 1061.3915 1091.5398 1100.9875 1118.6828 1134.4276 1138.3583 1169.5485 1177.0104 1186.4860 1193.0088 1206.1084 1219.5942 1248.9086 1266.8191 1305.1455 1326.6426 1352.5330 1375.2150 1388.2659 1425.5681 1431.2838 1434.8126 1443.3717 1462.0534 1463.5228 1471.5561 1477.6948 1485.2619 1488.5314 1518.5043 1573.3729 1592.6493 1621.8211 1640.1976 2944.5743 2970.9563 2983.0609 3027.3194 3051.7875 3057.5083 3084.0138 3098.6642 3122.4457 3130.4810 3143.9207 3158.2087 3162.4867 3171.6350 4.7055 4.0544 5.7986 3.7735 5.7076 3.4609 3.0005 1.5366 1.7011 1.8333 3.0021 3.0166 3.2752 7.6450 4.1329 4.2824 4.2324 2.9166 3.1420 3.8416 4.1204 3.3705 5.1341 6.4260 4.9891 6.0840 5.0290 5.3700 6.2562 5.3861 2.3819 3.6729 1.8884 5.8217 4.2221 1.4595 1.3398 5.0445 1.5142 1.6004 1.8631 1.3278 3.0480 2.1503 5.1908 1.5213 1.2307 2.0304 1.3847 1.1907 1.6050 1.1589 2.8914 1.6386 8.5927 1.9222 2.7573 2.0279 1.9759 1.5885 9.4153 3.7716 5.8882 4.1904 1.1888 1.2199 1.4365 2.5347 2.2195 1.1680 1.5270 1.5464 1.2496 1.1345 2.3389 7.9591 6.6187 7.2814 7.9393 1.0455 1.0342 1.0608 1.0994 1.0877 1.1004 1.1008 1.1013 1.0859 1.0891 1.0946 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