Gaussian 09 GINC-KIMIK2064 CBGUSER 000287703 EM64L-G09RevD.01 15-Apr-2018 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 268.14149999999984 0 1 AuxInfo=1/0/N:18,15,20,13,16,17,14,12,11,10,19,8,9,7,6,4,3,2,5,1/CRV:3.3,5.3,6.3,7.3,11.3,13.2,14.2,19.1/rA:34OOOOO1NN2NN2CCCCC3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s6;;;s1;s2s10;s3s11;s1s12;s6s10;s4s13;s8s14;s7s16;s6;s5s9s17;s8s9;s10;s11;s12;s13;s15;s15;s2;s3;s18;s18;s18;s8;s4;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26832.inp" -scrdir="/scratch/" chk=000287703.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287703 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 2 2 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 18 18 18 20 10 13 11 27 12 28 15 33 19 7 14 18 17 16 20 32 19 20 11 14 21 12 22 13 23 15 24 16 25 26 17 19 29 30 31 34 1.4614 1.4503 1.4161 1.0 1.4167 0.9847 1.4454 0.9786 1.2024 1.3384 1.4118 1.4699 1.3711 1.397 1.4168 1.0189 1.4478 1.3038 1.5585 1.4816 1.1152 1.5511 1.113 1.5465 1.1163 1.5351 1.1123 1.4031 1.1049 1.1077 1.4437 1.4814 1.1087 1.1093 1.1071 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 12 15 7 7 14 6 16 16 20 19 1 1 1 11 11 14 2 2 2 10 10 12 3 3 3 11 11 13 1 1 1 12 12 15 6 6 10 4 4 4 13 13 25 8 8 14 7 7 16 6 6 6 29 29 30 5 5 9 8 8 9 1 2 3 4 6 6 6 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 13 27 28 33 14 18 18 17 20 32 32 20 11 14 21 14 21 21 10 12 22 12 22 22 11 13 23 13 23 23 12 15 24 15 24 24 10 16 16 13 25 26 25 26 26 14 17 17 16 19 19 29 30 31 30 31 31 9 17 17 9 34 34 109.8963 110.4582 111.5839 109.9598 113.1423 121.1675 125.6776 106.3663 116.296 118.8529 124.3957 124.2968 107.0253 107.1851 105.8295 112.8159 111.3643 112.1417 109.2768 112.5294 103.7243 105.5397 113.964 111.9679 112.0315 110.7808 103.4652 104.5355 112.6072 113.647 106.6384 108.5041 103.5442 113.8585 112.5954 110.9944 124.4307 104.7037 130.8656 107.3216 108.2927 108.7438 111.5645 110.4206 110.3839 132.4956 121.1024 106.4018 109.383 129.7738 120.8421 111.2336 110.6904 110.5348 108.291 108.4734 107.4977 120.2499 126.9851 112.7649 124.6644 115.1267 120.1998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D95 13 13 13 10 10 10 27 27 27 28 28 28 33 33 33 14 18 7 7 18 18 7 7 7 14 14 14 6 6 20 20 32 32 16 16 32 32 20 20 19 19 1 1 1 14 14 14 21 21 21 1 1 11 11 21 21 2 2 2 10 10 10 22 22 22 3 3 3 11 11 11 23 23 23 1 1 1 12 12 12 24 24 24 6 6 10 10 8 8 14 14 7 7 16 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 10 10 10 13 13 13 11 11 11 12 12 12 15 15 15 7 7 14 14 14 14 18 18 18 18 18 18 17 17 16 16 16 16 20 20 20 20 19 19 20 20 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 11 14 21 12 15 24 10 12 22 11 13 23 13 25 26 17 17 10 16 10 16 29 30 31 29 30 31 16 19 14 17 14 17 9 34 9 34 5 17 8 34 2 12 22 2 12 22 2 12 22 6 16 6 16 6 16 3 13 23 3 13 23 3 13 23 1 15 24 1 15 24 1 15 24 4 25 26 4 25 26 4 25 26 8 17 8 17 7 19 7 19 5 9 5 9 16.6803 137.9588 -102.1902 -25.7442 97.2931 -144.7221 72.3068 -44.5874 -165.7993 -53.0375 63.2678 -174.5917 -178.9991 -58.4285 61.543 0.2989 -178.4842 179.4949 -0.5178 -1.787 178.2003 -146.3101 -25.8684 93.1227 35.0675 155.5092 -85.4997 0.0422 179.656 178.718 -1.4851 6.1184 -174.0847 2.2848 -178.8146 174.4269 -6.6725 -179.8481 0.1185 -1.6261 179.5256 -122.1875 -0.9513 122.3131 120.1636 -118.6002 4.6642 -6.9665 114.2698 -122.4658 173.252 -6.7318 -69.1933 110.823 57.5241 -122.4597 -134.5587 105.4201 -18.4159 106.3425 -13.6786 -137.5146 -18.181 -138.2022 97.9618 -96.9265 143.4459 15.9733 23.9291 -95.6986 136.8289 147.0941 27.4665 -100.0061 -99.0216 142.5028 19.3565 19.5444 -98.9312 137.9225 147.8399 29.3642 -93.782 -179.6789 0.5024 0.3073 -179.5115 179.7994 0.1451 -0.3567 179.989 0.9693 -178.9945 -179.455 0.5812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57078 LenC2= 9846 LenP2D= 32235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.10D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00349 0.00536 0.00834 0.00935 0.01085 0.01159 0.01288 0.01410 0.01427 0.01528 0.01603 0.01759 0.01922 0.01937 0.01999 0.02199 0.03378 0.03845 0.04205 0.04302 0.04822 0.05095 0.05441 0.05563 0.05631 0.06080 0.06301 0.06577 0.06699 0.06909 0.07354 0.07660 0.07853 0.08523 0.11146 0.11385 0.13374 0.13710 0.15214 0.15893 0.15940 0.15972 0.16073 0.16102 0.16230 0.16764 0.17569 0.18418 0.19376 0.20494 0.22355 0.22756 0.24643 0.24957 0.25003 0.25095 0.25158 0.25622 0.26113 0.27261 0.27699 0.29087 0.32028 0.32133 0.32240 0.32390 0.32491 0.32718 0.32875 0.32879 0.32938 0.33227 0.33322 0.34279 0.35092 0.35736 0.36357 0.36866 0.37725 0.39602 0.40203 0.41907 0.42580 0.43342 0.43904 0.44625 0.45207 0.47385 0.49772 0.50509 0.51408 0.51841 0.62618 0.65774 0.93802 RFO step: Lambda=-2.99051835D-07. 1 2 3 0.00153504 0.00000315 0.00000000 0.00000316 0.00000099 0.00000099 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D95 2.83150 2.81503 2.73937 1.90335 2.77385 1.87619 2.79309 1.86421 2.37832 2.62344 2.63880 2.77613 2.59659 2.63531 2.62910 1.93313 2.73648 2.49627 2.98639 2.83784 2.09363 2.94951 2.08071 2.92284 2.07869 2.89455 2.08852 2.65358 2.09658 2.09166 2.71147 2.80076 2.08143 2.07803 2.08770 2.07401 1.88954 1.85675 1.90987 1.93662 1.98531 2.06885 2.22574 1.81381 2.04568 2.07764 2.15655 2.12067 1.86065 1.86259 1.89356 2.01103 1.87596 1.95502 1.95322 1.98986 1.84478 1.81135 1.96178 1.90568 1.95615 1.92510 1.82952 1.82499 1.93909 1.99251 1.80825 1.95762 1.85380 2.04788 1.91330 1.87407 2.17031 1.82582 2.28690 1.92003 1.91867 1.91569 1.90234 1.89495 1.91191 2.32082 2.09516 1.86714 1.93266 2.23605 2.11447 1.93063 1.88416 1.92754 1.91850 1.90343 1.89930 2.11117 2.18358 1.98843 2.20159 2.00698 2.07461 0.30004 2.45789 -1.71564 -0.58271 1.64255 -2.59826 1.12698 -0.92213 -3.01529 -0.90218 1.12352 -3.00728 2.92125 -1.26691 0.83720 0.00091 -3.06030 3.11941 -0.00567 -0.11124 3.04686 -2.67046 -0.57074 1.50380 0.56393 2.66366 -1.54499 0.00428 -3.13729 3.12370 -0.00267 0.06635 -3.06002 0.02151 -3.12216 3.07471 -0.06896 3.13927 -0.00680 -0.01634 3.12741 -2.05183 0.10164 2.15849 2.16863 -1.96108 0.09577 -0.02434 2.12913 -2.09721 3.09392 -0.06885 -1.12762 1.99279 1.02398 -2.13880 -2.51484 1.68293 -0.47451 1.63907 -0.44635 -2.60379 -0.45630 -2.54172 1.58403 -1.47228 2.64327 0.50058 0.63392 -1.53372 2.60677 2.75655 0.58892 -1.55378 -1.23193 2.94636 0.86472 0.85840 -1.24648 2.95506 3.02105 0.91617 -1.16548 -3.11998 0.00784 0.03968 -3.11569 3.12206 -0.01955 -0.00789 3.13368 0.01910 -3.11780 -3.12247 0.02382 -0.00006 0.00001 -0.00004 -0.00016 0.00000 -0.00002 -0.00001 0.00002 -0.00013 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00005 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00004 -0.00001 0.00000 0.00005 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00004 -0.00002 -0.00003 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00005 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00006 0.00001 -0.00003 -0.00005 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00004 -0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 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0.00008 0.00037 0.00000 0.00003 0.00036 -0.00024 -0.00039 0.00010 0.00015 -0.00001 0.00002 -0.00002 -0.00003 -0.00004 0.00023 -0.00036 0.00041 -0.00021 -0.00003 0.00008 -0.00004 -0.00005 0.00012 -0.00007 -0.00018 0.00034 -0.00006 -0.00012 0.00012 -0.00011 0.00007 0.00001 -0.00008 -0.00003 0.00007 -0.00004 0.00041 0.00047 0.00052 -0.00001 -0.00026 -0.00004 0.00104 0.00090 0.00119 0.00272 0.00250 0.00247 -0.00207 -0.00256 -0.00270 -0.00068 -0.00128 -0.00052 -0.00012 0.00015 0.00055 -0.00455 -0.00459 -0.00455 -0.00525 -0.00529 -0.00525 0.00121 0.00011 0.00106 0.00038 0.00118 0.00050 -0.00043 -0.00037 -0.00056 -0.00050 0.00009 0.00070 -0.00015 -0.00021 -0.00111 -0.00064 -0.00096 -0.00137 -0.00090 -0.00122 -0.00114 -0.00068 -0.00099 0.00078 0.00027 0.00094 0.00043 0.00067 0.00016 0.00029 0.00058 0.00032 0.00037 0.00066 0.00040 0.00017 0.00046 0.00020 0.00004 -0.00019 -0.00018 -0.00046 -0.00069 -0.00068 0.00006 -0.00017 -0.00016 -0.00055 -0.00026 -0.00003 -0.00052 -0.00023 0.00000 -0.00054 -0.00025 -0.00003 0.00023 0.00084 0.00066 0.00128 -0.00081 0.00020 -0.00134 -0.00032 0.00112 0.00049 -0.00008 -0.00072 2.83117 2.81489 2.73916 1.90278 2.77362 1.87607 2.79294 1.86417 2.37807 2.62333 2.63875 2.77606 2.59651 2.63532 2.62908 1.93313 2.73642 2.49627 2.98627 2.83783 2.09361 2.94971 2.08076 2.92272 2.07873 2.89426 2.08857 2.65357 2.09672 2.09160 2.71154 2.80098 2.08146 2.07806 2.08769 2.07400 1.88965 1.85683 1.91025 1.93661 1.98528 2.06889 2.22578 1.81388 2.04565 2.07761 2.15660 2.12081 1.86069 1.86281 1.89357 2.01096 1.87584 1.95496 1.95292 1.99038 1.84465 1.81135 1.96212 1.90527 1.95573 1.92500 1.82956 1.82506 1.93946 1.99250 1.80827 1.95798 1.85356 2.04749 1.91340 1.87422 2.17030 1.82585 2.28688 1.92000 1.91863 1.91592 1.90198 1.89537 1.91170 2.32078 2.09523 1.86710 1.93261 2.23617 2.11440 1.93046 1.88450 1.92748 1.91839 1.90355 1.89920 2.11124 2.18359 1.98835 2.20157 2.00706 2.07456 0.30045 2.45836 -1.71511 -0.58271 1.64229 -2.59830 1.12802 -0.92123 -3.01409 -0.89946 1.12602 -3.00481 2.91918 -1.26948 0.83450 0.00023 -3.06159 3.11889 -0.00579 -0.11109 3.04741 -2.67501 -0.57533 1.49924 0.55868 2.65837 -1.55024 0.00549 -3.13718 3.12476 -0.00229 0.06753 -3.05952 0.02108 -3.12253 3.07415 -0.06946 3.13937 -0.00610 -0.01649 3.12719 -2.05293 0.10100 2.15753 2.16727 -1.96199 0.09454 -0.02548 2.12845 -2.09820 3.09470 -0.06858 -1.12669 1.99322 1.02464 -2.13864 -2.51455 1.68351 -0.47419 1.63944 -0.44569 -2.60339 -0.45613 -2.54125 1.58423 -1.47224 2.64308 0.50040 0.63346 -1.53440 2.60610 2.75661 0.58875 -1.55394 -1.23248 2.94611 0.86468 0.85789 -1.24671 2.95505 3.02051 0.91591 -1.16551 -3.11975 0.00868 0.04035 -3.11441 3.12125 -0.01936 -0.00922 3.13336 0.02022 -3.11731 -3.12255 0.02311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000023 0.008864 0.001535 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.475683e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 18 18 18 20 10 13 11 27 12 28 15 33 19 7 14 18 17 16 20 32 19 20 11 14 21 12 22 13 23 15 24 16 25 26 17 19 29 30 31 34 1.4984 1.4897 1.4496 1.0072 1.4679 0.9928 1.478 0.9865 1.2586 1.3883 1.3964 1.4691 1.3741 1.3945 1.3913 1.023 1.4481 1.321 1.5803 1.5017 1.1079 1.5608 1.1011 1.5467 1.1 1.5317 1.1052 1.4042 1.1095 1.1069 1.4349 1.4821 1.1014 1.0996 1.1048 1.0975 -DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 10 11 12 15 7 7 14 6 16 16 20 19 1 1 1 11 11 14 2 2 2 10 10 12 3 3 3 11 11 13 1 1 1 12 12 15 6 6 10 4 4 4 13 13 25 8 8 14 7 7 16 6 6 6 29 29 30 5 5 9 8 8 9 1 2 3 4 6 6 6 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 13 27 28 33 14 18 18 17 20 32 32 20 11 14 21 14 21 21 10 12 22 12 22 22 11 13 23 13 23 23 12 15 24 15 24 24 10 16 16 13 25 26 25 26 26 14 17 17 16 19 19 29 30 31 30 31 31 9 17 17 9 34 34 108.2625 106.3838 109.4275 110.9599 113.7499 118.5366 127.5257 103.9235 117.209 119.0402 123.561 121.5056 106.6071 106.7186 108.4931 115.2234 107.4846 112.0146 111.9111 114.0104 105.6983 103.7829 112.4018 109.1872 112.0789 110.2999 104.8236 104.564 111.1017 114.1622 103.6049 112.1634 106.215 117.3351 109.6241 107.3764 124.3499 104.612 131.0298 110.0097 109.9316 109.7612 108.9962 108.5729 109.5445 132.9729 120.0436 106.9791 110.7334 128.1164 121.1501 110.6171 107.9546 110.44 109.9221 109.0586 108.8221 120.961 125.1097 113.9287 126.142 114.9917 118.8662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 13 13 10 10 10 27 27 27 28 28 28 33 33 33 14 18 7 7 18 18 7 7 7 14 14 14 6 6 20 20 32 32 16 16 32 32 20 20 19 19 1 1 1 14 14 14 21 21 21 1 1 11 11 21 21 2 2 2 10 10 10 22 22 22 3 3 3 11 11 11 23 23 23 1 1 1 12 12 12 24 24 24 6 6 10 10 8 8 14 14 7 7 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 10 10 10 13 13 13 11 11 11 12 12 12 15 15 15 7 7 14 14 14 14 18 18 18 18 18 18 17 17 16 16 16 16 20 20 20 20 19 19 20 20 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 11 14 21 12 15 24 10 12 22 11 13 23 13 25 26 17 17 10 16 10 16 29 30 31 29 30 31 16 19 14 17 14 17 9 34 9 34 5 17 8 34 2 12 22 2 12 22 2 12 22 6 16 6 16 6 16 3 13 23 3 13 23 3 13 23 1 15 24 1 15 24 1 15 24 4 25 26 4 25 26 4 25 26 8 17 8 17 7 19 7 19 5 9 5 17.1911 140.8268 -98.2987 -33.3866 94.111 -148.8694 64.5714 -52.8343 -172.7631 -51.6911 64.3731 -172.3045 167.3753 -72.5888 47.9682 0.0522 -175.3424 178.729 -0.3249 -6.3737 174.5724 -153.006 -32.7007 86.1613 32.3111 152.6163 -88.5216 0.2454 -179.7532 178.9747 -0.1531 3.8015 -175.3263 1.2326 -178.8866 176.1678 -3.9514 179.8671 -0.3896 -0.9361 179.1873 -117.5611 5.8236 123.6723 124.2536 -112.3618 5.4869 -1.3947 121.99 -120.1613 177.2688 -3.9447 -64.6081 114.1783 58.6695 -122.5441 -144.0896 96.4248 -27.1875 93.9117 -25.5739 -149.1862 -26.144 -145.6296 90.7581 -84.3554 151.4482 28.6809 36.3209 -87.8755 149.3572 157.9389 33.7425 -89.0248 -70.5847 168.8142 49.5446 49.1829 -71.4182 169.3122 173.0936 52.4925 -66.7771 -178.7617 0.449 2.2737 -178.5156 178.881 -1.1203 -0.4518 179.5469 1.0944 -178.6365 -178.9041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.14149999999984 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13233 0.85940 0.93828 0.91469 1.10732 1.07794 1.25001 0.31150 0.27142 0.44137 1.13224 0.85956 0.93725 0.90189 1.12371 1.10770 1.24278 0.32262 0.37459 0.43619 1.13228 0.85949 0.94303 0.90188 1.06292 1.21526 1.18887 0.25875 0.42485 0.42458 1.13226 0.85963 0.93504 0.90406 1.14214 1.11796 1.21030 0.36571 0.36544 0.46075 1.13245 0.85920 0.97644 0.83548 1.10781 1.29259 1.00565 0.21579 0.40390 0.33133 1.15927 0.83091 0.83661 0.71581 0.94374 1.00102 1.10504 0.06318 0.13598 0.36461 1.15995 0.83004 0.90303 0.82254 0.89727 1.02649 0.92830 0.01678 0.16101 0.26495 1.15913 0.83113 0.82698 0.72738 1.00996 0.98268 1.12962 0.16677 0.12011 0.41392 1.15972 0.83038 0.88667 0.71071 1.06130 1.00713 0.87474 0.10361 0.11947 0.25551 1.17440 0.81385 0.74224 0.60909 0.90442 0.78538 0.88698 0.04854 0.08110 0.10801 1.17444 0.81398 0.74720 0.55868 0.84815 0.79035 0.92286 0.10133 0.05579 0.18554 1.17441 0.81398 0.74593 0.56350 0.94074 0.81666 0.80926 0.23523 0.04021 0.04580 1.17445 0.81392 0.74955 0.55334 0.75485 0.93169 0.87156 0.03663 0.19371 0.04779 1.17422 0.81401 0.74661 0.32756 0.90074 0.82990 0.88621 -0.14997 -0.03855 0.18559 1.17441 0.81419 0.74942 0.61067 0.90528 0.77689 0.91322 0.15422 0.08382 0.15908 1.17423 0.81393 0.74858 0.39776 0.92988 0.84380 0.85167 -0.01130 -0.00217 0.20901 1.17427 0.81394 0.75882 0.41439 0.91289 0.84805 0.85624 0.00239 0.12380 0.24013 1.17422 0.81437 0.73392 0.72345 0.96186 0.77680 0.96166 0.19124 0.08580 0.21475 1.17444 0.81398 0.78985 0.24612 0.89684 0.86165 0.77190 0.12341 0.15064 0.15160 1.17448 0.81425 0.78083 0.43376 0.83646 0.92818 0.78790 0.16435 0.14726 0.19432 0.51013 0.23616 0.51056 0.20051 0.50418 0.19305 0.51200 0.22913 0.51688 0.26483 0.51115 0.25500 0.46607 0.16608 0.48973 0.16706 0.50492 0.20882 0.50204 0.23072 0.50825 0.24726 0.48398 0.17320 0.48784 0.13782 0.51046 0.25643 -12.5983 -0.3568 4.6557 13.4358 -145.8775 -107.6893 -116.7363 -6.5230 -13.2594 1.8611 -22.4431 15.7451 6.6981 -6.5230 -13.2594 1.8611 -378.4115 -24.7685 30.8877 -9.1160 -50.1327 102.4165 1.5081 -12.3839 24.4754 1.4872 -5657.1617 -1473.9578 -622.4663 -335.0829 -195.1820 -266.3046 -91.6616 -32.6222 -123.0221 -1253.6391 -922.8076 -366.8887 -69.0135 -31.2325 -43.6550 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 0 268.14149999999984 AuxInfo=1/0/N:18,15,20,13,16,17,14,12,11,10,19,8,9,7,6,4,3,2,5,1/CRV:3.3,5.3,6.3,7.3,11.3,13.2,14.2,19.1/rA:34OOOOO1NN2NN2CCCCC3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s6;;;s1;s2s10;s3s11;s1s12;s6s10;s4s13;s8s14;s7s16;s6;s5s9s17;s8s9;s10;s11;s12;s13;s15;s15;s2;s3;s18;s18;s18;s8;s4;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.486762 0.000000 3.064310 3.718105 0.000000 3.052120 2.675525 4.416144 0.000000 6.587883 8.181691 7.221956 9.320628 0.000000 3.754396 4.032568 4.726195 5.573302 4.351298 0.000000 4.704286 5.384308 5.519292 6.870834 3.054600 1.388265 0.000000 2.893591 5.741287 4.243035 5.933401 4.157972 3.598898 3.615584 0.000000 5.275564 7.727845 6.128342 8.277049 2.357135 4.568934 3.780738 2.418347 0.000000 1.498363 2.511687 3.268962 3.159480 6.196329 2.563498 3.762704 3.342784 5.422605 0.000000 2.469019 1.449614 2.512583 3.033292 7.065094 3.277096 4.517020 4.439618 6.434737 1.580327 0.000000 2.386480 2.525630 1.467858 2.978596 7.714964 4.505117 5.581321 4.516680 6.675814 2.471612 1.560811 0.000000 1.489652 3.299645 2.474308 2.465799 7.811207 4.851735 5.887928 4.064169 6.439712 2.421377 2.458154 1.546700 0.000000 2.407250 3.651790 3.796266 4.655060 4.715367 1.396394 2.332100 2.566371 4.196350 1.501722 2.602937 3.525570 3.601487 0.000000 2.507357 3.547872 3.827719 1.478039 9.085191 5.843982 6.999808 5.305434 7.719745 3.280685 3.311226 2.629499 1.531732 4.672675 0.000000 2.880429 4.953665 4.160997 5.665539 3.713177 2.216091 2.311445 1.394547 2.813452 2.644911 3.741362 4.274967 4.153104 1.404213 5.374157 0.000000 4.275101 5.818089 5.202684 6.897537 2.434379 2.175621 1.374057 2.450951 2.456532 3.763698 4.706891 5.442357 5.522136 2.281965 6.741846 1.434850 0.000000 4.580650 3.698462 5.421917 5.621041 5.501674 1.469063 2.456419 5.012290 6.003897 3.142298 3.472980 4.959763 5.483736 2.570435 6.236804 3.654352 3.568646 0.000000 5.384558 7.251660 6.167811 8.199831 1.258555 3.632858 2.568800 2.900453 1.448084 5.123680 6.067987 6.619169 6.613108 3.693191 7.886816 2.540767 1.482097 4.965959 0.000000 4.261621 7.084026 5.308671 7.308014 3.553194 4.510308 4.110608 1.391258 1.320971 4.705409 5.758084 5.792040 5.365027 3.749130 6.611971 2.377940 2.749059 5.973837 2.416853 0.000000 2.127352 2.471178 4.250365 2.839031 6.773494 2.910195 4.184599 4.114197 6.128113 1.107900 2.185625 3.214523 2.983412 2.174835 3.348188 3.377353 4.368073 3.111780 5.757249 5.448810 0.000000 3.258045 2.043880 2.552414 4.110330 6.633751 2.982283 4.090018 4.582911 6.272621 2.244109 1.101062 2.185885 3.351989 2.664154 4.363159 3.721841 4.419720 3.138013 5.752337 5.777679 2.945478 0.000000 3.362596 2.621960 2.047141 3.007691 8.744537 5.402998 6.529938 5.607226 7.750740 3.399823 2.209608 1.099996 2.234969 4.538433 2.807009 5.359795 6.485580 5.654977 7.676552 6.866313 3.958409 2.745758 0.000000 2.088060 4.338607 2.520974 3.399280 7.968004 5.542238 6.415520 4.028671 6.347716 3.298324 3.377803 2.182188 1.105197 4.223428 2.139815 4.451046 5.841400 6.346373 6.742401 5.176468 3.966647 4.111559 2.768291 0.000000 3.445209 4.121405 4.035848 2.129210 9.958486 6.775816 7.926042 6.120613 8.523112 4.234991 3.967614 2.974202 2.164125 5.613209 1.109462 6.273163 7.646428 7.141940 8.753807 7.379037 4.380883 4.943213 2.791503 2.409779 0.000000 2.666424 4.401260 4.610505 2.125085 9.155848 6.177718 7.253489 5.251642 7.650260 3.674752 4.108504 3.543076 2.156699 4.943859 1.106858 5.485815 6.880328 6.670548 7.935171 6.487659 3.617640 5.166474 3.869547 2.498788 1.810437 0.000000 3.348043 1.007210 4.027619 1.736055 8.743674 4.646839 6.014854 5.941948 8.090514 2.695390 1.984826 2.629298 2.995441 4.066316 2.829085 5.316120 6.327596 4.399096 7.741531 7.324289 2.438987 2.866553 2.625438 4.065936 3.402421 3.655125 0.000000 2.788882 4.033053 0.992835 4.797946 6.261498 4.111069 4.745672 3.353352 5.142942 2.982955 2.641357 2.027262 2.693861 3.153890 4.193716 3.290358 4.299277 5.018514 5.196274 4.366882 4.065025 2.563926 2.881878 2.704495 4.593269 4.812476 4.406358 0.000000 4.318748 2.701418 4.911043 4.875121 6.378008 2.123877 3.337929 5.326610 6.640958 2.822859 2.735597 4.285303 4.962120 2.773054 5.610813 4.065018 4.282487 1.101443 5.733302 6.437528 2.758801 2.448716 4.833935 5.903149 6.436404 6.176850 3.475296 4.699770 0.000000 5.528225 4.459167 5.972948 6.606758 5.417027 2.088859 2.557652 5.652972 6.300513 4.112290 4.239839 5.691048 6.379765 3.383245 7.215030 4.264035 3.856248 1.099646 5.105234 6.464122 4.187918 3.662692 6.335903 7.195441 8.071530 7.702865 5.265794 5.550280 1.802169 0.000000 4.943407 4.170730 6.263753 5.779057 5.869948 2.124196 2.954785 5.441034 6.406462 3.560669 4.146146 5.642105 5.949674 3.091661 6.510385 4.130714 4.034725 1.104762 5.375636 6.383331 3.204235 4.032957 6.333455 6.857616 7.483065 6.814754 4.701182 5.863300 1.796762 1.792655 0.000000 2.266838 5.499480 3.920204 5.286644 5.179299 4.111032 4.402089 1.022968 3.341295 3.147730 4.231308 4.056849 3.328972 2.852121 4.496353 2.091940 3.371408 5.414645 3.921923 2.134394 3.892741 4.588285 5.113010 3.182162 5.274305 4.365655 5.546336 3.171542 5.557718 6.174835 5.809701 0.000000 3.850774 3.441517 5.377537 0.986495 10.106942 6.343001 7.645442 6.704127 9.048273 3.998586 3.977927 3.948790 3.324763 5.465518 2.049615 6.468822 7.692639 6.302230 8.988882 8.061143 3.495842 5.043505 3.887924 4.155430 2.498354 2.347643 2.443542 5.766169 5.568780 7.308335 6.324725 6.021991 0.000000 4.691018 7.778618 5.711650 7.706106 4.440183 5.536897 5.204269 2.104842 2.085503 5.407109 6.437906 6.244941 5.650731 4.649780 6.835258 3.347788 3.845937 6.991182 3.408889 1.097518 6.145392 6.548975 7.280362 5.265945 7.516801 6.608033 7.924974 4.833043 7.391057 7.525111 7.382135 2.425479 8.418150 0.000000 0.6465170 0.2191587 0.1862466 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= 220 220 220 220 220 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57078 LenC2= 9843 LenP2D= 32171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.14D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 220 220 220 220 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1021.03348123785 -1020.29351505753 0.739966180317 -1021.00960606022 -0.716091002684 -1021.33043031401 -0.320824253791 -1021.36935938540 -0.038929071393 -1021.37418863975 -0.004829254354 -1021.37623660797 -0.002047968221 -1021.37662145228 -0.000384844304 -1021.37667556056 -0.000054108284 -1021.37668020023 -0.000004639664 -1021.37672041138 -0.000040211149 -1021.37671982536 0.000000586017 -1021.37672091770 -0.000001092342 -1021.37672100561 -0.000000087908 -1021.37672103188 -0.000000026273 -1021.37672103625 -0.000000004371 -1021.37672103644 -0.000000000188 -1021.37672103645 -0.000000000009 -1021.37672103643 0.000000000017 -1021.37672104 19 1.017615476804e+03 -5.706904070961e+03 2.009355890563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.95656041e+00 -1.40362580e-01 1.83167564e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 8 7 7 7 7 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 0.019326963 0.009122899 0.005726719 -0.018812276 -0.030084482 -0.001668638 0.006250367 0.021057309 -0.024935901 -0.004882433 -0.021853588 -0.008447977 0.075274407 -0.025262710 -0.022514747 -0.032584717 0.004856705 0.003970167 0.037297511 -0.000981163 -0.007467985 0.014589224 0.002758529 -0.000365597 0.009150828 0.007548469 0.000995173 0.004696457 -0.003874495 0.004287634 -0.003928979 -0.004182507 0.001341401 -0.010011483 0.000931547 0.002981429 -0.012659944 0.009699939 0.011224016 0.013556135 -0.004707764 0.001743713 -0.003042999 0.010368628 0.003540661 0.001410699 -0.001396876 -0.001313963 -0.010816063 0.002666199 0.003087849 -0.000987586 -0.008688080 -0.002832951 -0.069819133 0.017941569 0.018834544 -0.020965153 -0.005016536 0.000886914 -0.000048578 -0.003875771 -0.009072722 -0.001929817 0.007356318 0.006572176 0.011064860 -0.002122448 0.006735364 -0.008157061 -0.004469645 -0.003757570 0.001344189 0.004990985 0.001046868 0.003086543 0.006671187 0.000048792 0.002096479 0.005080251 -0.001689932 0.005450519 0.001274909 0.000202818 0.003635876 0.001847106 0.002885634 -0.000014534 0.007454085 0.003750550 -0.000233673 0.001317661 -0.000203795 -0.002288877 0.001585717 0.001676788 -0.006896431 -0.004420729 0.003416081 -0.000151320 -0.003593219 -0.000683513 0.075274407 0.014391971 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1021.40074836525 -1021.40077259094 -0.000024225684 -1021.40077189357 0.000000697366 -1021.40077300746 -0.000001113894 -1021.40077300848 -0.000000001020 -1021.40077305083 -0.000000042347 -1021.40077305178 -0.000000000949 -1021.40077305207 -0.000000000291 -1021.40077305206 0.000000000015 -1021.40077305 9 1.016941297177e+03 -5.689662603376e+03 2.001084268369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -18.826514 -18.812459 -18.789698 -18.768353 -18.723790 -14.100856 -14.067572 -14.037766 -13.989788 -9.999980 -9.996386 -9.996219 -9.991605 -9.988576 -9.987481 -9.982309 -9.969436 -9.968250 -9.949635 -9.940470 -0.997965 -0.986461 -0.979872 -0.953978 -0.942893 -0.934658 -0.914085 -0.818028 -0.792881 -0.761948 -0.739983 -0.708108 -0.676083 -0.659114 -0.607286 -0.592133 -0.590522 -0.572239 -0.562430 -0.534753 -0.508198 -0.497088 -0.492470 -0.486438 -0.473666 -0.462493 -0.450322 -0.442956 -0.430314 -0.421286 -0.418863 -0.408724 -0.402800 -0.398534 -0.390169 -0.379163 -0.367626 -0.357150 -0.349366 -0.336505 -0.335408 -0.334275 -0.315374 -0.291924 -0.285063 -0.268520 -0.264254 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0.963853 0.983389 0.985242 1.011008 1.024664 1.027941 1.029931 1.047079 1.052622 1.079531 1.084706 1.105710 1.113324 1.133623 1.155395 1.167921 1.186291 1.193725 1.205287 1.223287 1.279872 1.356625 1.370887 1.409431 1.411861 1.466798 1.530450 1.587077 1.713199 1.729796 1.752520 1.792322 22.323169 22.418693 22.447832 22.488271 22.519920 22.542285 22.572654 22.596867 22.617079 22.653818 22.737393 31.445774 31.477971 31.507188 31.542521 41.409631 41.486085 41.520372 41.540890 41.578134 29.119186 29.117820 29.117986 29.117440 29.117176 22.045761 22.044307 22.047681 22.045799 15.959371 15.957607 15.957762 15.956805 15.956530 15.958435 15.958435 15.953479 15.952315 15.956453 15.951363 2.307118 2.030201 2.406069 2.606149 2.551424 2.278956 2.220173 2.125008 1.877108 1.706646 1.862273 1.856231 1.683780 1.717477 1.743528 1.753915 1.649700 1.687165 1.530086 1.475559 1.670465 1.509194 1.488867 1.557160 1.581057 1.394554 1.437769 1.317245 1.723287 1.660165 1.679899 1.560727 1.154203 1.525219 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2.646418 2.735509 2.661091 2.880181 2.718883 2.763709 2.933389 2.770535 2.748310 2.866886 2.607790 2.848360 2.883280 2.789955 2.731301 2.850575 2.926875 2.820575 2.887928 2.923780 2.748273 2.747363 2.963249 2.768186 2.784344 2.840717 2.854527 2.955027 2.885380 3.014639 3.160424 3.271462 3.632777 3.386203 3.626405 3.605214 4.020984 4.110850 4.569192 4.899560 5.062317 5.131389 5.183526 57.414293 57.412623 57.401486 57.406297 57.405752 57.398082 57.383229 57.405954 57.376400 57.396543 57.393187 80.086218 80.073948 80.069837 80.050791 105.852320 105.848821 105.841890 105.845994 105.843269 1.016941297177D+03 PT4840.300S 2018-04-15T04:47:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O N N N N 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 -0.304254 -0.438538 -0.411901 -0.493296 -0.160630 -0.156183 -0.010350 -0.367698 -0.009266 -0.154017 -0.198320 -0.185729 -0.127491 0.323671 -0.341205 0.044617 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31.50719 31.54252 41.40963 41.48609 41.52037 41.54089 41.57813 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V -18.82651 -18.81246 -18.78970 -18.76835 -18.72379 -14.10086 -14.06757 -14.03777 -13.98979 -9.99998 -9.99639 -9.99622 -9.99160 -9.98858 -9.98748 -9.98231 -9.96944 -9.96825 -9.94963 -9.94047 -0.99796 -0.98646 -0.97987 -0.95398 -0.94289 -0.93466 -0.91408 -0.81803 -0.79288 -0.76195 -0.73998 -0.70811 -0.67608 -0.65911 -0.60729 -0.59213 -0.59052 -0.57224 -0.56243 -0.53475 -0.50820 -0.49709 -0.49247 -0.48644 -0.47367 -0.46249 -0.45032 -0.44296 -0.43031 -0.42129 -0.41886 -0.40872 -0.40280 -0.39853 -0.39017 -0.37916 -0.36763 -0.35715 -0.34937 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6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13241 0.85934 0.94242 0.93408 1.07830 1.06109 1.25908 0.31372 0.28681 0.44911 1.13232 0.85947 0.94189 0.91433 1.12500 1.10845 1.21607 0.33998 0.39780 0.40870 1.13237 0.85943 0.94802 0.91356 1.02643 1.21572 1.19163 0.23723 0.45120 0.44357 1.13226 0.85967 0.93178 0.90826 1.24685 1.01533 1.19996 0.47082 0.30903 0.44380 1.13256 0.85912 0.97935 0.86217 1.08229 1.27622 1.00339 0.24653 0.41784 0.34622 1.15931 0.83090 0.83578 0.73379 0.93524 0.99790 1.10061 0.09355 0.13190 0.36593 1.16011 0.82988 0.91333 0.84562 0.85684 1.01540 0.93217 0.02602 0.16235 0.27082 1.15911 0.83114 0.82793 0.71758 1.01588 0.99365 1.12291 0.15906 0.12128 0.40069 1.15979 0.83031 0.89093 0.73059 1.04658 0.99740 0.87541 0.10662 0.12379 0.24609 1.17445 0.81385 0.73962 0.63144 0.88738 0.77497 0.88828 0.04053 0.09206 0.12210 1.17447 0.81400 0.74260 0.57077 0.83154 0.79535 0.91808 0.10504 0.05814 0.18359 1.17446 0.81401 0.74432 0.57134 0.90367 0.81346 0.82920 0.22952 0.03532 0.06995 1.17447 0.81395 0.74805 0.56062 0.73929 0.94304 0.86388 0.01494 0.19413 0.05114 1.17423 0.81403 0.74678 0.33483 0.89929 0.83679 0.87440 -0.15057 -0.03465 0.17183 1.17444 0.81421 0.74683 0.61833 0.93639 0.68638 0.95703 0.15801 0.03714 0.18320 1.17422 0.81393 0.74895 0.38519 0.92959 0.84358 0.85974 -0.02049 0.00574 0.20684 1.17428 0.81392 0.76038 0.41199 0.91474 0.85482 0.84640 -0.00419 0.10492 0.23158 1.17422 0.81435 0.73647 0.71938 0.96675 0.77059 0.96701 0.18778 0.08286 0.21502 1.17451 0.81400 0.78724 0.28391 0.88142 0.85012 0.76382 0.11958 0.15238 0.16092 1.17445 0.81425 0.78074 0.42526 0.84010 0.92703 0.79484 0.16735 0.15180 0.19481 0.51084 0.22527 0.51484 0.20258 0.51302 0.20821 0.51170 0.22331 0.51147 0.26924 0.51148 0.25731 0.46039 0.16383 0.48536 0.16258 0.50901 0.21278 0.50609 0.22509 0.50884 0.24283 0.48116 0.17159 0.47956 0.13502 0.51292 0.25154 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O N N N N 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 -0.316355 -0.444022 -0.419146 -0.517748 -0.205695 -0.184911 -0.012549 -0.349220 -0.007517 -0.164673 -0.193572 -0.185247 -0.103504 0.333052 -0.311953 0.052706 -0.108834 -0.634431 0.012115 -0.270648 0.263882 0.282586 0.278768 0.264984 0.219297 0.231212 0.375781 0.352064 0.278214 0.268813 0.248329 0.347253 0.385423 0.235546 0.00000 -5.27738222e+00 -9.48559347e-03 2.06827409e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -13.4138 -0.0241 5.2570 14.4072 -146.3431 -109.1102 -116.0436 -9.2591 -12.6805 2.3999 -22.5108 14.7221 7.7887 -9.2591 -12.6805 2.3999 -397.8726 -23.9652 38.9744 -6.1491 -33.6956 104.8086 -9.7949 -15.3594 29.5057 5.7356 -5811.8645 -1490.9361 -640.6635 -428.8776 -139.9928 -286.4177 -84.3454 -28.1087 -113.3170 -1261.0860 -886.8926 -368.4914 -101.7026 -33.6329 -37.5836 0 -1021.4007731 8.877E-9 4.379E-5 -16.7362226,10.9455305,5.7906921,-6.8839368,-9.427607,1.7842707 C01 [X(C11H14N4O5)] -5.2773822 -0.0094856 2.0682741 @ 0.000065862 -0.000022207 -0.000092013 -0.000029674 0.000027074 0.000117388 0.000030474 0.000018659 0.000051506 0.000017368 0.000006684 0.000006689 -0.000124670 0.000043896 0.000019102 -0.000006977 -0.000005506 0.000016737 -0.000015776 0.000017184 0.000095797 0.000013539 0.000005434 0.000013788 -0.000030848 -0.000009078 -0.000016978 -0.000021710 0.000101183 0.000068715 0.000004110 -0.000078349 -0.000013488 -0.000079739 0.000013752 0.000016835 -0.000045976 0.000008713 0.000031235 0.000007938 -0.000039673 -0.000012816 0.000060600 -0.000060976 -0.000031258 0.000007395 0.000014320 0.000030261 -0.000050648 -0.000039063 -0.000112610 0.000008823 0.000018869 -0.000003550 0.000187438 0.000002353 0.000026855 -0.000011142 -0.000000974 -0.000015277 -0.000005850 -0.000011752 -0.000018032 -0.000010122 0.000007313 -0.000013935 -0.000003031 -0.000004203 -0.000009719 0.000009637 -0.000008713 0.000017550 -0.000014632 0.000042691 -0.000015350 -0.000029217 -0.000000342 -0.000005867 0.000096174 -0.000025488 -0.000129032 -0.000011747 -0.000026431 -0.000036766 -0.000012304 0.000012622 0.000009263 -0.000017526 -0.000009094 -0.000011790 0.000033496 -0.000001371 -0.000005747 -0.000001897 -0.000006047 0.000014145 -0.000021945 0.000003722 0.000012400 0.000002579 0.000004799 -0.000004037 268.14149999999984 AuxInfo=1/0/N:18,15,20,13,16,17,14,12,11,10,19,8,9,7,6,4,3,2,5,1/CRV:3.3,5.3,6.3,7.3,11.3,13.2,14.2,19.1/rA:34OOOOO1NN2NN2CCCCC3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s6;;;s1;s2s10;s3s11;s1s12;s6s10;s4s13;s8s14;s7s16;s6;s5s9s17;s8s9;s10;s11;s12;s13;s15;s15;s2;s3;s18;s18;s18;s8;s4;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000287703 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H14N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.14149999999984 0 1 AuxInfo=1/0/N:18,15,20,13,16,17,14,12,11,10,19,8,9,7,6,4,3,2,5,1/CRV:3.3,5.3,6.3,7.3,11.3,13.2,14.2,19.1/rA:34OOOOO1NN2NN2CCCCC3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s6;;;s1;s2s10;s3s11;s1s12;s6s10;s4s13;s8s14;s7s16;s6;s5s9s17;s8s9;s10;s11;s12;s13;s15;s15;s2;s3;s18;s18;s18;s8;s4;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27647.inp" -scrdir="/scratch/" chk=000287703-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000287703 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 2 2 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 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| 0.000295 0.000085 0.096016 0.029485 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.212925e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1650.2362287398 228 536 228 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.14149999999984 AuxInfo=1/0/N:18,15,20,13,16,17,14,12,11,10,19,8,9,7,6,4,3,2,5,1/CRV:3.3,5.3,6.3,7.3,11.3,13.2,14.2,19.1/rA:34OOOOO1NN2NN2CCCCC3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s6;;;s1;s2s10;s3s11;s1s12;s6s10;s4s13;s8s14;s7s16;s6;s5s9s17;s8s9;s10;s11;s12;s13;s15;s15;s2;s3;s18;s18;s18;s8;s4;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.486762 0.000000 3.064310 3.718106 0.000000 3.052119 2.675525 4.416145 0.000000 6.587883 8.181691 7.221956 9.320629 0.000000 3.754396 4.032568 4.726195 5.573302 4.351298 0.000000 4.704286 5.384308 5.519293 6.870834 3.054600 1.388265 0.000000 2.893592 5.741287 4.243035 5.933402 4.157972 3.598899 3.615585 0.000000 5.275564 7.727846 6.128342 8.277049 2.357135 4.568935 3.780738 2.418347 0.000000 1.498363 2.511687 3.268963 3.159480 6.196328 2.563498 3.762704 3.342785 5.422605 0.000000 2.469019 1.449614 2.512583 3.033293 7.065093 3.277095 4.517020 4.439618 6.434736 1.580327 0.000000 2.386480 2.525630 1.467858 2.978596 7.714965 4.505117 5.581321 4.516681 6.675814 2.471612 1.560811 0.000000 1.489652 3.299645 2.474308 2.465799 7.811206 4.851735 5.887928 4.064169 6.439711 2.421377 2.458154 1.546701 0.000000 2.407250 3.651790 3.796267 4.655060 4.715367 1.396394 2.332099 2.566371 4.196350 1.501721 2.602937 3.525570 3.601487 0.000000 2.507357 3.547872 3.827719 1.478039 9.085191 5.843982 6.999808 5.305434 7.719745 3.280685 3.311226 2.629499 1.531733 4.672675 0.000000 2.880430 4.953666 4.160998 5.665539 3.713176 2.216092 2.311446 1.394547 2.813451 2.644911 3.741362 4.274968 4.153104 1.404214 5.374157 0.000000 4.275101 5.818089 5.202684 6.897538 2.434380 2.175621 1.374058 2.450951 2.456532 3.763697 4.706891 5.442357 5.522135 2.281965 6.741845 1.434850 0.000000 4.580650 3.698462 5.421917 5.621042 5.501674 1.469062 2.456419 5.012290 6.003896 3.142297 3.472979 4.959763 5.483736 2.570435 6.236804 3.654352 3.568645 0.000000 5.384558 7.251660 6.167811 8.199831 1.258555 3.632858 2.568800 2.900453 1.448083 5.123680 6.067986 6.619170 6.613107 3.693191 7.886816 2.540767 1.482097 4.965959 0.000000 4.261621 7.084026 5.308671 7.308014 3.553194 4.510308 4.110608 1.391257 1.320971 4.705409 5.758083 5.792040 5.365026 3.749130 6.611970 2.377939 2.749058 5.973836 2.416853 0.000000 2.127353 2.471177 4.250365 2.839031 6.773494 2.910194 4.184598 4.114198 6.128113 1.107900 2.185625 3.214523 2.983413 2.174834 3.348188 3.377354 4.368073 3.111779 5.757249 5.448810 0.000000 3.258045 2.043880 2.552414 4.110330 6.633751 2.982283 4.090018 4.582912 6.272621 2.244109 1.101062 2.185885 3.351989 2.664154 4.363159 3.721842 4.419720 3.138013 5.752336 5.777678 2.945478 0.000000 3.362596 2.621960 2.047141 3.007691 8.744536 5.402998 6.529938 5.607226 7.750740 3.399822 2.209607 1.099995 2.234968 4.538433 2.807008 5.359795 6.485579 5.654977 7.676552 6.866312 3.958409 2.745758 0.000000 2.088060 4.338608 2.520973 3.399281 7.968004 5.542239 6.415521 4.028671 6.347716 3.298325 3.377804 2.182189 1.105198 4.223428 2.139815 4.451047 5.841400 6.346373 6.742401 5.176467 3.966648 4.111559 2.768290 0.000000 3.445209 4.121405 4.035849 2.129211 9.958486 6.775816 7.926043 6.120613 8.523113 4.234992 3.967615 2.974202 2.164126 5.613209 1.109463 6.273164 7.646428 7.141940 8.753807 7.379037 4.380884 4.943213 2.791503 2.409779 0.000000 2.666424 4.401260 4.610505 2.125084 9.155848 6.177718 7.253489 5.251643 7.650261 3.674752 4.108505 3.543077 2.156699 4.943859 1.106858 5.485816 6.880328 6.670548 7.935171 6.487659 3.617640 5.166474 3.869547 2.498789 1.810437 0.000000 3.348043 1.007210 4.027619 1.736056 8.743674 4.646839 6.014855 5.941949 8.090515 2.695390 1.984827 2.629298 2.995442 4.066316 2.829086 5.316121 6.327597 4.399096 7.741531 7.324289 2.438988 2.866553 2.625437 4.065937 3.402422 3.655125 0.000000 2.788882 4.033053 0.992836 4.797946 6.261497 4.111068 4.745672 3.353352 5.142942 2.982954 2.641356 2.027262 2.693861 3.153890 4.193715 3.290358 4.299276 5.018513 5.196273 4.366881 4.065024 2.563926 2.881878 2.704494 4.593269 4.812476 4.406358 0.000000 4.318749 2.701419 4.911044 4.875122 6.378007 2.123876 3.337929 5.326611 6.640958 2.822860 2.735598 4.285303 4.962120 2.773054 5.610814 4.065019 4.282487 1.101443 5.733302 6.437528 2.758801 2.448717 4.833936 5.903150 6.436405 6.176850 3.475297 4.699770 0.000000 5.528225 4.459167 5.972948 6.606758 5.417027 2.088858 2.557652 5.652972 6.300512 4.112290 4.239839 5.691048 6.379765 3.383244 7.215030 4.264036 3.856248 1.099645 5.105234 6.464121 4.187917 3.662692 6.335903 7.195441 8.071530 7.702864 5.265794 5.550279 1.802168 0.000000 4.943408 4.170731 6.263754 5.779058 5.869948 2.124196 2.954784 5.441035 6.406462 3.560670 4.146146 5.642105 5.949674 3.091661 6.510385 4.130715 4.034725 1.104763 5.375636 6.383331 3.204235 4.032957 6.333456 6.857617 7.483066 6.814755 4.701183 5.863301 1.796762 1.792655 0.000000 2.266838 5.499480 3.920204 5.286644 5.179299 4.111032 4.402089 1.022969 3.341296 3.147729 4.231308 4.056849 3.328971 2.852122 4.496352 2.091940 3.371408 5.414644 3.921924 2.134394 3.892741 4.588285 5.113009 3.182162 5.274304 4.365655 5.546336 3.171541 5.557718 6.174835 5.809701 0.000000 3.850774 3.441517 5.377537 0.986495 10.106942 6.343001 7.645442 6.704127 9.048273 3.998586 3.977928 3.948790 3.324764 5.465518 2.049616 6.468823 7.692639 6.302230 8.988882 8.061143 3.495842 5.043506 3.887924 4.155431 2.498355 2.347643 2.443542 5.766170 5.568780 7.308334 6.324725 6.021991 0.000000 4.691018 7.778618 5.711650 7.706106 4.440184 5.536897 5.204270 2.104842 2.085504 5.407109 6.437906 6.244942 5.650730 4.649781 6.835258 3.347788 3.845938 6.991182 3.408889 1.097519 6.145393 6.548976 7.280362 5.265945 7.516800 6.608033 7.924974 4.833043 7.391058 7.525111 7.382136 2.425480 8.418150 0.000000 C11H14N4O5 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 0 268.14149999999984 AuxInfo=1/0/N:18,15,20,13,16,17,14,12,11,10,19,8,9,7,6,4,3,2,5,1/CRV:3.3,5.3,6.3,7.3,11.3,13.2,14.2,19.1/rA:34OOOOO1NN2NN2CCCCC3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s6;;;s1;s2s10;s3s11;s1s12;s6s10;s4s13;s8s14;s7s16;s6;s5s9s17;s8s9;s10;s11;s12;s13;s15;s15;s2;s3;s18;s18;s18;s8;s4;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6465169 0.2191587 0.1862466 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= 11026 NPrTT= 57078 LenC2= 9843 LenP2D= 32171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.14D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 220 220 220 220 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1021.06226519455 -1020.25317513856 0.809090055992 -1021.03024886733 -0.777073728771 -1021.35824566654 -0.327996799208 -1021.39322038936 -0.034974722815 -1021.39682591392 -0.003605524561 -1021.39985019736 -0.003024283440 -1021.40050971094 -0.000659513581 -1021.40062586632 -0.000116155377 -1021.40063593153 -0.000010065210 -1021.40068378990 -0.000047858379 -1021.40068105306 0.000002736842 -1021.40068472527 -0.000003672209 -1021.40068467940 0.000000045872 -1021.40068474780 -0.000000068402 -1021.40068475886 -0.000000011063 -1021.40068475960 -0.000000000735 -1021.40068475964 -0.000000000045 -1021.40068475964 -0.000000000001 -1021.40068476 19 1.016941672158e+03 -5.689662916559e+03 2.001084330902e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789214. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 5.05D+02 1.75D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 3.30D+02 3.23D+00. 102 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 1.62D+00 9.04D-02. 102 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 7.64D-04 1.74D-03. 82 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.36D-07 3.14D-05. 15 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 1.83D-11 3.87D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 2.48D-15 4.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 508 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.272 -2.658 169.874 12.133 1.712 100.801 426.359 13.338 326.918 36.993 9.265 167.826 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2761S 2018-04-15T04:59:03.000+02:00 -18.82651 -18.81244 -18.78970 -18.76837 -18.72379 -14.10086 -14.06757 -14.03776 -13.98979 -9.99999 -9.99638 -9.99622 -9.99160 -9.98858 -9.98748 -9.98230 -9.96943 -9.96824 -9.94963 -9.94047 -0.99796 -0.98646 -0.97987 -0.95398 -0.94290 -0.93466 -0.91408 -0.81803 -0.79288 -0.76195 -0.73999 -0.70811 -0.67608 -0.65911 -0.60728 -0.59213 -0.59052 -0.57224 -0.56243 -0.53475 -0.50820 -0.49709 -0.49247 -0.48644 -0.47367 -0.46249 -0.45032 -0.44295 -0.43031 -0.42129 -0.41886 -0.40872 -0.40280 -0.39854 -0.39017 -0.37916 -0.36763 -0.35715 -0.34937 -0.33650 -0.33541 -0.33427 -0.31538 -0.29193 -0.28506 -0.26852 -0.26425 -0.25699 -0.24972 -0.23990 -0.22444 -0.21422 -0.20102 -0.18454 -0.08091 -0.04014 -0.02354 -0.01771 -0.01027 0.01919 0.03795 0.04613 0.05864 0.06545 0.07211 0.07767 0.08883 0.09390 0.09757 0.10460 0.10968 0.11829 0.12352 0.13012 0.13295 0.14277 0.14864 0.15452 0.16052 0.16125 0.16942 0.18411 0.18947 0.19399 0.20147 0.20841 0.21934 0.23329 0.23768 0.24525 0.24928 0.25572 0.26106 0.27363 0.27826 0.28895 0.29309 0.29838 0.30544 0.31763 0.32049 0.32752 0.33681 0.34320 0.35113 0.35622 0.35970 0.37085 0.38108 0.38472 0.39066 0.40492 0.40877 0.43261 0.43723 0.44517 0.45271 0.45719 0.46086 0.48526 0.50047 0.51035 0.51691 0.53050 0.53713 0.54210 0.55739 0.57785 0.60201 0.60765 0.62070 0.63337 0.64517 0.65843 0.66897 0.69126 0.70061 0.71125 0.73234 0.74383 0.75523 0.76557 0.78584 0.79536 0.80406 0.82267 0.82684 0.84371 0.86582 0.88347 0.88812 0.90692 0.91337 0.91972 0.93703 0.95332 0.96386 0.98339 0.98525 1.01103 1.02468 1.02796 1.02994 1.04709 1.05262 1.07953 1.08473 1.10571 1.11337 1.13363 1.15544 1.16793 1.18632 1.19374 1.20529 1.22331 1.27989 1.35662 1.37091 1.40945 1.41188 1.46678 1.53048 1.58710 1.71321 1.72976 1.75252 1.79232 22.32317 22.41869 22.44783 22.48827 22.51992 22.54229 22.57266 22.59687 22.61708 22.65382 22.73740 31.44577 31.47797 31.50719 31.54252 41.40963 41.48609 41.52038 41.54088 41.57814 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O N N N N 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 -0.316530 -0.444081 -0.419172 -0.517852 -0.205681 -0.184912 -0.012553 -0.349118 -0.007457 -0.164348 -0.193260 -0.185465 -0.103278 0.333072 -0.311930 0.052596 -0.108808 -0.634428 0.012052 -0.270695 0.263745 0.282493 0.278787 0.264972 0.219286 0.231184 0.375784 0.352041 0.278216 0.268811 0.248312 0.347275 0.385427 0.235515 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 20 O O O O O N N N N C C C C C C C C C C C -0.316530 -0.068297 -0.067131 -0.132425 -0.205681 -0.184912 -0.012553 -0.001844 -0.007457 0.099397 0.089233 0.093322 0.161694 0.333072 0.138540 0.052596 -0.108808 0.160911 0.012052 -0.035179 0.00000 -5.30412881e+00 -1.08720621e+00 -1.67785894e+00 2.18272177e+02 -2.65806126e+00 1.69873547e+02 1.21332855e+01 1.71217054e+00 1.00800572e+02 -12.3452 -5.6778 -0.0005 -0.0004 -0.0004 5.9476 25.9630 33.4726 59.5200 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9505 33.3660 59.4020 74.1518 82.2810 94.1491 117.7832 154.3037 167.9396 185.4662 215.5359 237.4604 239.3381 256.9084 278.9065 293.8395 306.5554 328.0310 345.9658 358.7399 400.0032 424.4639 462.4003 479.1233 504.3301 558.1471 587.8895 597.3230 610.2327 625.6526 641.1378 670.1786 693.5107 712.6304 762.5442 770.7194 786.3379 816.3360 843.1921 867.7833 905.3541 907.8652 914.5337 934.4398 943.6949 986.7575 997.2118 1017.7444 1024.5680 1028.0985 1063.0288 1069.8436 1072.0643 1122.3221 1146.7783 1161.4390 1193.1602 1209.9704 1227.7853 1236.2049 1241.4734 1260.4517 1270.5673 1287.1370 1303.9238 1332.9847 1341.0592 1346.3987 1362.2974 1375.5357 1392.8484 1396.2598 1426.7383 1453.2228 1455.5880 1467.3001 1470.7721 1474.2620 1495.0604 1543.4296 1610.5961 1635.5644 2974.1740 2987.7724 3001.0687 3044.3208 3044.3475 3079.7778 3094.9210 3104.1932 3119.6642 3137.2496 3270.7822 3527.7213 3535.2503 3615.2339 6.5778 4.6849 6.4072 1.2472 4.5706 4.4976 4.9386 5.1378 4.1983 5.4407 3.0712 3.1729 1.3883 5.2812 5.3725 6.9843 5.0096 1.8594 2.1786 3.6411 4.1598 5.7148 8.1765 5.3817 3.9692 6.8060 5.2555 4.7908 7.6345 9.2161 6.8142 4.2847 1.2980 1.1019 5.5030 6.0912 10.8542 4.4532 5.7857 4.0743 3.8042 1.5372 5.1364 3.9592 2.9611 4.3011 5.7121 3.5561 4.2448 2.9186 4.3169 2.5295 1.7194 1.3258 1.1968 2.2802 1.2634 1.2362 1.1441 1.9092 1.7270 2.9190 1.4861 1.3954 1.5449 1.5091 1.5382 2.3192 1.5888 1.3294 1.7483 2.0040 3.0460 1.3910 1.1364 1.1509 1.0775 2.2962 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