Gaussian 09 GINC-KIMIK2069 CBGUSER 000115147 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.10849999999994 1 1 AuxInfo=1/0/N:8,9,10,7,6,11,5,12,13,4,3,1,2/E:(1,2,3)/CRV:9.3,11.4,13.1/rA:34OO1N4NCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3;s3;s7;s4s11;s1s2s12;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23957.inp" -scrdir="/scratch/" chk=000115147.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000115147 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 34 13 5 8 9 10 12 32 33 6 14 15 7 16 17 11 18 19 20 21 22 23 24 25 26 27 28 12 29 30 13 31 1.3593 0.981 1.2243 1.4826 1.5354 1.5354 1.5355 1.4627 1.0187 1.0193 1.5215 1.0966 1.0966 1.531 1.0943 1.0936 1.5348 1.0963 1.0955 1.0938 1.0926 1.0949 1.0949 1.0924 1.0938 1.0939 1.0939 1.0939 1.536 1.0975 1.0982 1.5188 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 5 8 8 9 12 12 32 3 3 3 6 6 14 5 5 5 7 7 16 6 6 6 11 11 18 3 3 3 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 7 7 7 12 12 29 4 4 4 11 11 13 1 1 2 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 34 8 9 10 9 10 10 32 33 33 6 14 15 14 15 15 7 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 29 30 29 30 30 11 13 31 13 31 31 2 12 12 111.8516 110.8607 110.8358 110.8584 108.0587 108.056 108.054 110.3979 109.6207 106.1361 109.1191 108.2969 108.3533 111.3611 111.1039 108.518 111.0332 111.7595 112.0315 106.9625 106.8913 107.8915 111.1044 109.5254 108.5747 109.76 110.473 107.3164 108.4465 110.0878 108.006 111.5913 110.0526 108.5918 108.0042 110.164 108.4714 108.5428 110.0501 111.5455 108.0469 108.0642 108.8581 110.6194 110.5888 110.5745 114.9998 108.7345 108.8969 109.1835 108.5709 106.0859 111.7844 108.6539 107.536 112.2285 109.4121 107.0076 122.6274 111.9843 125.3883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 8 8 8 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 32 32 32 33 33 33 3 3 3 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 29 29 29 30 30 30 4 4 11 11 31 31 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 2 12 6 14 15 6 14 15 6 14 15 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 11 13 31 11 13 31 7 16 17 7 16 17 7 16 17 11 18 19 11 18 19 11 18 19 12 29 30 12 29 30 12 29 30 4 13 31 4 13 31 4 13 31 1 2 1 2 1 2 0.112 -179.9619 -58.6816 179.9418 62.4166 61.317 -60.0596 -177.5848 -178.6917 59.9317 -57.5935 -49.7377 72.6079 -168.979 -171.3801 -49.0345 69.3786 71.9308 -165.7236 -47.3105 168.7433 -72.8606 49.4923 -69.599 48.7971 171.15 47.0914 165.4875 -72.1597 -59.7773 59.9488 -179.9178 178.5528 -61.7211 58.4123 61.8607 -178.4132 -58.2798 64.1559 -60.2395 -175.7348 -52.4181 -176.8135 67.6912 -178.1346 62.5223 -58.7003 -58.6389 -177.9819 60.7955 62.4586 -56.8844 -178.107 178.5668 57.1429 -59.7505 -59.2569 179.3192 62.4258 56.1022 -65.3217 177.7849 177.6376 -59.6108 55.5617 -61.0759 61.6757 176.8481 57.0697 179.8213 -65.0062 -59.9806 62.3927 -178.9845 177.5088 -60.118 58.5048 62.2712 -175.3556 -56.7328 -175.5102 4.4134 60.3579 -119.7185 -59.6731 120.2506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 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= 7260 NPrTT= 35847 LenC2= 6593 LenP2D= 21767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.91D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 53 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00182 0.00232 0.00263 0.00273 0.00316 0.00375 0.00400 0.00514 0.00560 0.01710 0.02250 0.03422 0.03563 0.03770 0.03950 0.04080 0.04600 0.04733 0.04829 0.04951 0.05000 0.05013 0.05111 0.05288 0.05409 0.05746 0.05759 0.05766 0.05785 0.05803 0.05809 0.06677 0.07880 0.08097 0.08331 0.08628 0.11675 0.11860 0.12151 0.12470 0.12616 0.13693 0.14302 0.14619 0.15225 0.15977 0.15996 0.16000 0.16000 0.16001 0.16009 0.16036 0.16059 0.16438 0.17792 0.18427 0.21236 0.21912 0.22562 0.22911 0.25212 0.25672 0.27624 0.28927 0.28952 0.29253 0.29483 0.29907 0.30463 0.31046 0.33603 0.33920 0.34006 0.34042 0.34059 0.34095 0.34219 0.34249 0.34257 0.34349 0.34352 0.34369 0.34374 0.34378 0.34388 0.34456 0.34535 0.34839 0.35700 0.37811 0.43750 0.46105 0.48712 0.51195 0.88389 RFO step: Lambda=-8.37213748D-09. 1 2 3 0.00157322 0.00000104 0.00000000 0.00000075 0.00000018 0.00000018 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 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 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 2.63735 1.88158 2.36202 2.94540 2.88525 2.88455 2.88990 2.77268 1.93796 1.92985 2.90178 2.08843 2.08790 2.93122 2.09101 2.09101 2.91285 2.09602 2.09481 2.08005 2.07629 2.08058 2.08046 2.07604 2.08004 2.07978 2.07976 2.08032 2.95703 2.08946 2.09287 2.89430 2.10234 1.91780 1.93080 1.93158 1.88486 1.91267 1.90116 1.90212 1.98653 2.00815 1.98324 2.03083 1.84158 1.84339 1.92727 1.92499 1.88872 1.90125 1.94175 1.94243 1.88991 1.90412 1.88335 1.96212 1.91145 1.92622 1.91484 1.86966 1.87733 1.90258 1.91230 1.90077 1.91662 1.91786 1.91357 1.90084 1.91079 1.90304 1.91434 1.91768 1.91699 1.90376 1.90397 1.90693 1.91527 1.91683 1.91692 1.94858 1.94443 1.91449 1.90585 1.86392 1.88373 1.95296 1.90103 1.96845 1.93314 1.86147 1.84388 2.14286 1.94694 2.19338 -0.06398 3.07974 -1.06769 3.07220 1.07405 1.05569 -1.08761 -3.08576 3.13641 0.99311 -1.00504 -0.96271 1.13509 -3.05511 -3.09719 -0.99939 1.09360 1.10650 -3.07888 -0.98590 3.06121 -1.12891 0.96872 -1.08796 1.00510 3.10273 0.99094 3.08401 -1.10155 -1.04767 1.04420 3.13998 3.13771 -1.05361 1.04217 1.05164 -3.13968 -1.04390 2.28671 0.14354 -1.89763 -1.66404 2.47598 0.43481 3.12600 1.04392 -1.05707 -1.05925 -3.14134 1.04086 1.02747 -1.05461 3.12759 -3.11873 1.03106 -1.03251 -1.00465 -3.13804 1.08157 1.04089 -1.09251 3.12711 2.92807 -1.21914 0.86549 -1.22364 0.91234 2.99696 0.80923 2.94520 -1.25336 -1.01934 1.10547 3.10363 3.10590 -1.05247 0.94568 1.07328 -3.08509 -1.08694 3.11759 -0.02179 0.96257 -2.17682 -1.04661 2.09719 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00004 -0.00001 -0.00004 -0.00004 -0.00004 -0.00004 0.00000 -0.00003 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 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-0.00057 -0.00055 -0.00056 -0.00176 -0.00185 -0.00184 -0.00171 -0.00181 -0.00180 -0.00109 -0.00114 -0.00114 -0.00116 -0.00121 -0.00121 -0.00113 -0.00118 -0.00118 -0.00065 -0.00068 -0.00074 -0.00053 -0.00056 -0.00062 -0.00054 -0.00057 -0.00063 0.00002 -0.00004 0.00003 0.00005 0.00000 0.00007 0.00009 0.00004 0.00011 0.00035 0.00052 0.00053 0.00038 0.00055 0.00057 0.00031 0.00048 0.00050 0.00039 0.00057 0.00021 0.00038 0.00024 0.00041 2.63723 1.88158 2.36207 2.94542 2.88523 2.88451 2.88985 2.77265 1.93800 1.92987 2.90180 2.08842 2.08789 2.93118 2.09100 2.09099 2.91290 2.09600 2.09481 2.08005 2.07628 2.08057 2.08045 2.07603 2.08005 2.07977 2.07976 2.08033 2.95708 2.08942 2.09285 2.89435 2.10231 1.91783 1.93079 1.93157 1.88485 1.91269 1.90113 1.90215 1.98650 2.00826 1.98322 2.03082 1.84157 1.84339 1.92721 1.92503 1.88876 1.90125 1.94185 1.94234 1.88990 1.90413 1.88334 1.96216 1.91147 1.92617 1.91483 1.86960 1.87740 1.90259 1.91234 1.90078 1.91660 1.91784 1.91356 1.90084 1.91083 1.90307 1.91434 1.91766 1.91694 1.90380 1.90398 1.90696 1.91526 1.91679 1.91689 1.94857 1.94443 1.91447 1.90581 1.86393 1.88379 1.95308 1.90112 1.96826 1.93311 1.86144 1.84392 2.14284 1.94709 2.19325 -0.06412 3.07977 -1.06901 3.07096 1.07278 1.05438 -1.08882 -3.08700 3.13512 0.99191 -1.00627 -0.96333 1.13447 -3.05572 -3.09781 -1.00001 1.09299 1.10584 -3.07954 -0.98654 3.06080 -1.12931 0.96830 -1.08837 1.00470 3.10231 0.99053 3.08361 -1.10197 -1.04823 1.04365 3.13942 3.13717 -1.05413 1.04163 1.05107 -3.14023 -1.04446 2.28495 0.14169 -1.89948 -1.66575 2.47417 0.43301 3.12491 1.04278 -1.05821 -1.06042 3.14064 1.03965 1.02635 -1.05579 3.12641 -3.11938 1.03039 -1.03325 -1.00518 -3.13860 1.08095 1.04035 -1.09307 3.12647 2.92809 -1.21918 0.86552 -1.22358 0.91233 2.99703 0.80932 2.94524 -1.25325 -1.01899 1.10599 3.10416 3.10628 -1.05192 0.94625 1.07359 -3.08461 -1.08644 3.11799 -0.02122 0.96277 -2.17644 -1.04637 2.09760 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.005474 0.001573 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.655692e-08 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 34 13 5 8 9 10 12 32 33 6 14 15 7 16 17 11 18 19 20 21 22 23 24 25 26 27 28 12 29 30 13 31 1.3956 0.9957 1.2499 1.5586 1.5268 1.5264 1.5293 1.4672 1.0255 1.0212 1.5356 1.1051 1.1049 1.5511 1.1065 1.1065 1.5414 1.1092 1.1085 1.1007 1.0987 1.101 1.1009 1.0986 1.1007 1.1006 1.1006 1.1009 1.5648 1.1057 1.1075 1.5316 1.1125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 13 5 5 5 8 8 9 12 12 32 3 3 3 6 6 14 5 5 5 7 7 16 6 6 6 11 11 18 3 3 3 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 7 7 7 12 12 29 4 4 4 11 11 13 1 1 2 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 34 8 9 10 9 10 10 32 33 33 6 14 15 14 15 15 7 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 29 30 29 30 30 11 13 31 13 31 31 2 12 12 109.882 110.6266 110.6716 107.9943 109.5881 108.9282 108.9834 113.82 115.0585 113.6313 116.3577 105.515 105.6184 110.4243 110.2936 108.2159 108.9338 111.2539 111.2931 108.2836 109.0983 107.9082 112.4211 109.5182 110.3642 109.7124 107.1237 107.5632 109.0097 109.5664 108.9062 109.8144 109.8853 109.6397 108.91 109.4804 109.0364 109.6839 109.8749 109.8355 109.0773 109.0897 109.2593 109.737 109.8262 109.8315 111.6455 111.4078 109.6924 109.197 106.7946 107.9295 111.8966 108.921 112.784 110.7609 106.6544 105.6468 122.7765 111.5517 125.6716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 8 8 8 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 32 32 32 33 33 33 3 3 3 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 29 29 29 30 30 30 4 4 11 11 31 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 13 13 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 2 12 6 14 15 6 14 15 6 14 15 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 11 13 31 11 13 31 7 16 17 7 16 17 7 16 17 11 18 19 11 18 19 11 18 19 12 29 30 12 29 30 12 29 30 4 13 31 4 13 31 4 13 31 1 2 1 2 1 -3.666 176.4563 -61.1741 176.024 61.5384 60.4865 -62.3154 -176.801 179.7029 56.901 -57.5846 -55.1593 65.0361 -175.0448 -177.456 -57.2606 62.6585 63.3976 -176.4071 -56.488 175.3946 -64.6818 55.5035 -62.3355 57.5881 177.7734 56.7769 176.7005 -63.1141 -60.027 59.8283 179.9076 179.7775 -60.3673 59.7121 60.2545 -179.8903 -59.8109 131.0188 8.2243 -108.7264 -95.3423 141.8632 24.9125 179.1065 59.8121 -60.5658 -60.6908 180.0147 59.6369 58.8698 -60.4246 179.1975 -178.69 59.0754 -59.1586 -57.562 -179.7965 61.9694 59.6385 -62.596 179.1699 167.7663 -69.8516 49.5888 -70.1092 52.273 171.7133 46.3653 168.7474 -71.8122 -58.404 63.339 177.8247 177.9548 -60.3022 54.1835 61.4943 -176.7628 -62.277 178.6249 -1.2485 55.151 -124.7224 -59.9662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10849999999994 AuxInfo=1/0/N:8,9,10,7,6,11,5,12,13,4,3,1,2/E:(1,2,3)/CRV:9.3,11.4,13.1/rA:34OO1N4NCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3;s3;s7;s4s11;s1s2s12;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267428 0.000000 6.953015 7.299103 0.000000 3.635918 2.724874 6.727507 0.000000 5.786498 5.888730 1.482619 5.408328 0.000000 4.775048 5.194085 2.447654 4.439820 1.521546 0.000000 3.635168 3.714258 3.813397 3.054181 2.516161 1.530965 0.000000 7.646230 8.006270 1.535352 6.916048 2.485289 2.893136 4.316358 0.000000 6.828477 7.610725 1.535438 7.328219 2.484989 2.920964 4.308787 2.485245 0.000000 8.116380 8.238847 1.535498 7.839169 2.485376 3.826144 5.001316 2.485252 2.485291 0.000000 2.939910 3.509187 4.975077 2.483187 3.879145 2.528125 1.534759 5.226556 5.219006 6.319311 0.000000 2.387515 2.441142 6.347966 1.462684 5.105137 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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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13227 0.85946 0.94979 0.86748 1.25200 1.01517 1.21391 0.48992 0.20467 0.42140 1.13251 0.85916 0.97861 0.83760 1.01956 1.30014 1.07031 0.34097 0.43296 0.22131 1.15945 0.83083 0.83189 0.75786 1.00917 0.99455 0.99569 0.17271 0.15425 0.17127 1.15941 0.83093 0.85019 0.78370 1.19784 0.91856 0.94477 0.50731 0.15027 0.14644 1.17432 0.81407 0.73679 0.63791 0.74653 0.98150 0.91715 -0.01134 0.34037 0.09443 1.17419 0.81416 0.72121 0.63180 0.87971 0.93987 0.88115 0.06386 0.15958 0.11950 1.17422 0.81419 0.72000 0.63287 0.84715 0.93591 0.90058 0.05018 0.20296 0.11699 1.17429 0.81420 0.74003 0.70963 0.97149 0.77254 0.93273 0.19708 0.07642 0.17817 1.17429 0.81420 0.74005 0.70870 0.98892 0.82414 0.86371 0.20604 0.10962 0.13317 1.17431 0.81418 0.74175 0.70394 0.84930 0.98273 0.83984 0.12515 0.19829 0.11490 1.17427 0.81415 0.72506 0.62706 0.85722 0.93571 0.88363 0.03852 0.22940 0.13848 1.17428 0.81407 0.73214 0.59321 0.89717 0.83114 0.89952 0.08076 0.07972 0.15171 1.17458 0.81391 0.80937 0.21457 0.75609 0.86641 0.84136 0.16939 0.12447 0.09662 0.51396 0.19689 0.51411 0.20004 0.51941 0.24170 0.51937 0.24057 0.51727 0.24852 0.51758 0.29062 0.51000 0.21172 0.51078 0.21067 0.50997 0.22646 0.50993 0.22648 0.51071 0.21395 0.50985 0.21132 0.50962 0.21802 0.50966 0.21828 0.50981 0.22517 0.51425 0.25467 0.51724 0.26501 0.51426 0.19124 0.50906 0.22097 0.51069 0.22743 0.47456 0.13228 -16.9926 -0.7595 -1.5459 17.0797 -29.5024 -65.0829 -76.7187 -3.5915 -10.6250 -1.0134 27.5989 -7.9816 -19.6173 -3.5915 -10.6250 -1.0134 -273.1969 -20.1988 2.1707 10.8396 -44.9037 -32.1801 -26.1237 4.7632 -0.4721 -3.4644 -3629.3293 -455.7090 -402.3348 -150.8533 -197.9231 -87.0213 -2.0448 -15.0549 3.7936 -712.2645 -804.6754 -156.3174 -17.8368 -7.9716 21.4376 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 0 168.10849999999994 AuxInfo=1/0/N:8,9,10,7,6,11,5,12,13,4,3,1,2/E:(1,2,3)/CRV:9.3,11.4,13.1/rA:34OO1N4NCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3;s3;s7;s4s11;s1s2s12;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323540 0.000000 7.160569 7.414770 0.000000 3.682965 2.761619 6.672176 0.000000 5.763558 5.864359 1.558636 5.240800 0.000000 4.804781 5.258712 2.629160 4.353067 1.535558 0.000000 3.540131 3.725560 3.957081 3.007917 2.511906 1.551136 0.000000 7.922477 8.124447 1.526810 6.865110 2.537154 3.123738 4.514083 0.000000 7.273592 7.959672 1.526436 7.447273 2.537536 3.117831 4.523619 2.494761 0.000000 8.109888 8.093439 1.529268 7.584267 2.498135 3.920507 4.998711 2.486888 2.487439 0.000000 2.899961 3.576254 5.193452 2.512733 3.903010 2.570181 1.541412 5.530619 5.550336 6.396414 0.000000 2.421564 2.478067 6.493419 1.467239 5.069917 3.948804 2.569808 6.846422 6.982164 7.545039 1.564794 0.000000 1.395626 1.249928 6.940980 2.440485 5.438883 4.560749 3.069975 7.582816 7.344155 7.821626 2.548223 1.531597 0.000000 5.507000 5.630242 2.138276 5.549261 1.105149 2.182593 2.759701 3.454560 2.736311 2.640318 4.205932 5.254772 5.308014 0.000000 6.110847 5.794730 2.139475 4.976407 1.104869 2.180719 2.742427 2.730550 3.455760 2.647733 4.179142 5.118535 5.539343 1.790387 0.000000 5.431144 5.822594 2.911259 4.379994 2.194123 1.106514 2.169633 2.822788 3.515827 4.288497 2.776559 4.150265 5.074208 3.108926 2.542491 0.000000 4.729776 5.646148 2.917505 5.010068 2.194619 1.106517 2.180264 3.535917 2.822799 4.289226 2.805874 4.305365 4.807981 2.540196 3.107809 1.789337 0.000000 3.086299 3.316234 4.220778 3.494771 2.738274 2.187673 1.109166 5.089272 4.644500 5.071154 2.181639 2.895858 2.805248 2.520552 3.072578 3.088888 2.528940 0.000000 4.082749 3.615176 4.226051 2.515029 2.751711 2.198082 1.108527 4.629821 5.102157 5.081584 2.147321 2.662558 3.244864 3.106830 2.516670 2.524762 3.103462 1.789170 0.000000 8.056841 7.956930 2.153496 6.531264 2.720795 3.387174 4.531432 1.100714 3.447818 2.738333 5.596682 6.746268 7.529783 3.698247 2.452513 2.986138 4.076765 5.176963 4.379040 0.000000 7.549523 7.956524 2.159158 6.524149 2.810214 2.813041 4.254381 1.098725 2.705712 3.445261 5.004258 6.398610 7.273134 3.798198 3.162355 2.249254 3.088741 4.966754 4.498222 1.799631 0.000000 8.940411 9.197913 2.152371 7.962080 3.486818 4.151264 5.584591 1.100996 2.741266 2.678865 6.582600 7.930273 8.654300 4.268798 3.700407 3.859776 4.417189 6.108185 5.724580 1.802270 1.797931 0.000000 8.363154 9.051109 2.152046 8.474076 3.487243 4.145274 5.591570 2.738470 1.100932 2.682017 6.597690 8.047918 8.442986 3.705740 4.270541 4.395699 3.860941 5.738326 6.116926 3.747425 3.065556 2.523196 0.000000 6.872391 7.785404 2.157632 7.119106 2.806390 2.801829 4.259037 2.706876 1.098593 3.444955 5.020742 6.536017 7.022746 3.166600 3.792251 3.058622 2.249889 4.512549 4.970057 3.705097 2.451937 3.072785 1.798258 0.000000 6.933601 7.670828 2.153510 7.551428 2.724522 3.382614 4.552752 3.448212 1.100711 2.737018 5.635556 6.986229 7.117742 2.462674 3.705065 4.060383 2.978986 4.406681 5.206437 4.279869 3.706459 3.748380 1.802100 1.799751 0.000000 7.844722 7.849474 2.156412 7.726340 2.712548 4.163602 5.061201 3.443364 2.714086 1.100570 6.507559 7.588677 7.649480 2.381146 2.990838 4.772230 4.419696 4.890514 5.222863 3.736928 4.284542 3.690987 3.016829 3.732699 2.499907 0.000000 8.284096 7.968358 2.156566 7.325092 2.711026 4.165612 5.053426 2.714387 3.443739 1.100563 6.493907 7.497147 7.813830 2.978309 2.387418 4.426701 4.774619 5.198394 4.893227 2.502293 3.734521 3.013732 3.693879 4.283701 3.735675 1.800160 0.000000 9.091940 9.170682 2.158967 8.583340 3.463235 4.763533 5.973568 2.711603 2.713263 1.100859 7.304984 8.526388 8.855547 3.653768 3.658939 5.010710 5.014275 6.088576 6.095178 3.096299 3.701960 2.434234 2.438873 3.704205 3.095142 1.801388 1.801440 0.000000 2.571079 3.957912 5.475804 3.451584 4.304426 2.921171 2.200609 5.929526 5.529337 6.738120 1.105693 2.192935 2.786900 4.465978 4.811967 3.264496 2.719071 2.492554 3.079013 6.181024 5.336944 6.916325 6.570387 4.891759 5.513846 6.760987 7.000028 7.594805 0.000000 3.890210 4.474087 5.270490 2.741225 4.163016 2.736046 2.180137 5.297148 5.677750 6.574530 1.107500 2.162548 3.478647 4.712366 4.373306 2.483334 3.033000 3.093649 2.557744 5.325580 4.625528 6.323846 6.647305 5.045620 5.965718 6.860164 6.635486 7.402059 1.789710 0.000000 2.633709 3.134977 7.333618 2.157483 5.986078 4.723104 3.500561 7.596793 7.705835 8.480375 2.164282 1.112512 2.121931 6.209136 6.104423 4.805533 4.926894 3.854071 3.696669 7.548411 7.026961 8.658207 8.753492 7.137813 7.741264 8.552555 8.480196 9.422758 2.444126 2.462681 0.000000 3.820456 2.262102 7.137457 1.025522 5.645674 4.965946 3.528663 7.446032 7.975348 7.889635 3.294275 2.102348 2.438009 5.816618 5.286115 5.125713 5.659393 3.770126 2.915572 7.050663 7.225214 8.542833 9.012908 7.755279 7.986803 7.941295 7.559383 8.932257 4.165951 3.698611 2.810083 0.000000 4.444011 3.647972 7.230824 1.021233 5.892764 4.926740 3.752705 7.226945 8.031182 8.201498 3.062834 2.113049 3.287284 6.332015 5.587679 4.738513 5.586603 4.391718 3.247467 6.841791 6.802581 8.303235 9.018681 7.633074 8.242565 8.447958 7.904784 9.154444 3.982196 2.940369 2.370321 1.712959 0.000000 0.995689 2.414466 7.707390 4.406247 6.307510 5.513943 4.257831 8.594546 7.785278 8.535018 3.831264 3.293043 1.970872 5.896658 6.650886 6.239928 5.417336 3.603183 4.753727 8.734476 8.300749 9.594548 8.867843 7.469439 7.323256 8.153296 8.718405 9.529993 3.496135 4.856346 3.526457 4.349141 5.212517 0.000000 1.5590623 0.2555017 0.2491577 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= 169 169 169 169 169 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 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 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 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= 7260 NPrTT= 35847 LenC2= 6539 LenP2D= 21536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.00D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -614.109569019119 -614.200891632136 -0.091322613017 -614.314613563025 -0.113721930889 -613.643841250761 0.670772312264 -614.387511294694 -0.743670043933 -614.439172299634 -0.051661004940 -614.451621113668 -0.012448814034 -614.452186363994 -0.000565250326 -614.452199520920 -0.000013156926 -614.452201014743 -0.000001493823 -614.452296029203 -0.000095014460 -614.452296266242 -0.000000237040 -614.452296204326 0.000000061916 -614.452296323266 -0.000000118940 -614.452296337119 -0.000000013853 -614.452296337351 -0.000000000232 -614.452296337379 -0.000000000029 -614.452296337399 -0.000000000020 -614.452296337 18 6.121390479493e+02 -3.137644583301e+03 1.051016348759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 402653184 MDV= 291858870 LenX= 291858870 LenY= 291828845 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.68540037e+00 -2.98829749e-01 -6.08191920e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008934647 -0.011818501 -0.028089718 0.008939810 -0.003959575 0.036116400 -0.035660821 -0.002220246 -0.013532040 -0.001437301 0.006533983 0.003041848 0.016921099 0.003013599 -0.002869737 0.016838043 0.000554339 0.004699532 0.003088630 -0.000706426 -0.000390496 -0.004939478 -0.004387821 0.002246017 -0.005624027 0.002312950 0.003001356 0.007584602 0.001192105 -0.003514773 -0.007102580 -0.008845310 -0.009092323 0.001685625 0.005032232 0.003159787 -0.004103130 0.016784983 -0.008489272 0.001169759 -0.004140959 0.002380771 0.000067636 0.003357067 0.003688672 -0.002435817 0.005511623 -0.002609656 -0.001901339 -0.005095189 -0.004379526 0.002555304 -0.006263935 0.004249551 0.002253575 0.005710809 0.006529592 0.000964957 0.004351713 0.001082128 0.002564033 0.001629350 -0.000985477 -0.004117397 0.000625330 -0.000284292 -0.003842167 -0.001517775 -0.000577626 0.002861976 -0.000696217 -0.001446716 0.001989471 -0.004156079 0.000033278 -0.000364216 -0.003544601 0.003386006 -0.000986218 0.002379811 0.004104032 -0.003890730 -0.000458057 -0.000149671 -0.000511836 -0.005730917 -0.004840298 0.000256173 0.006970261 -0.002713320 0.001767933 -0.000946595 -0.006850887 0.004601038 -0.004496895 0.014504026 0.003902358 0.011765551 -0.006737436 0.005839681 -0.008740609 0.005330270 0.036116400 0.007999723 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -614.477298410349 -614.477312232689 -0.000013822340 -614.477312015053 0.000000217636 -614.477312327196 -0.000000312143 -614.477312340232 -0.000000013035 -614.477312346748 -0.000000006517 -614.477312346811 -0.000000000063 -614.477312346812 0.000000000000 -614.477312347 8 6.114047646890e+02 -3.112893065572e+03 1.039502219648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 402653184 MDV= 291858870 LenX= 291858870 LenY= 291828845 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.901020 -18.858782 -14.288338 -14.061117 -10.126502 -10.104361 -10.104342 -10.103041 -10.102869 -10.042680 -10.042197 -10.008763 -9.998160 -1.108233 -1.087167 -1.029082 -0.900673 -0.871426 -0.838800 -0.838480 -0.808770 -0.766479 -0.727501 -0.695298 -0.658307 -0.631044 -0.630280 -0.617228 -0.613055 -0.573869 -0.559074 -0.551222 -0.538452 -0.526547 -0.518687 -0.517947 -0.517381 -0.514769 -0.513779 -0.501408 -0.491943 -0.481387 -0.461798 -0.460599 -0.444336 -0.428908 -0.412284 -0.403318 -0.397816 -0.366704 -0.324881 -0.270821 -0.141794 -0.139695 -0.089058 -0.085885 -0.084804 -0.081146 -0.052302 -0.051353 -0.044224 -0.035391 -0.025598 -0.017451 -0.010806 -0.010405 -0.000865 0.001950 0.017539 0.021855 0.023544 0.031769 0.045130 0.046790 0.058603 0.062611 0.071998 0.079654 0.082218 0.086318 0.097163 0.100032 0.111456 0.117103 0.127528 0.129834 0.134964 0.143856 0.155265 0.157751 0.161629 0.170542 0.179639 0.184859 0.196388 0.206900 0.211431 0.238183 0.247479 0.256704 0.276100 0.288020 0.300363 0.310762 0.320992 0.326427 0.344817 0.368513 0.371211 0.385093 0.394784 0.418909 0.436230 0.459349 0.483557 0.521259 0.540141 0.552244 0.553172 0.581833 0.615132 0.654952 0.681474 0.702797 0.718417 0.730917 0.750090 0.758547 0.766270 0.768871 0.814240 0.840204 0.864192 0.872469 0.878431 0.888670 0.896388 0.903957 0.923042 0.928971 0.949811 0.969028 0.975355 0.981056 1.006560 1.028747 1.054498 1.068747 1.083729 1.093255 1.112573 1.152433 1.170471 1.209669 1.316586 1.336516 1.420522 1.540523 1.598297 22.291067 22.333524 22.400349 22.409340 22.411967 22.466764 22.501627 22.549509 22.567649 31.288100 31.396587 41.371458 41.439799 29.116075 29.116987 22.050218 22.049394 15.956937 15.957247 15.956187 15.955999 15.956070 15.957064 15.959113 15.957450 15.957253 2.510910 1.789451 2.844529 1.740581 1.412854 1.425613 1.429200 1.473242 1.564768 1.597316 1.530429 1.392149 1.390609 1.196907 1.375911 1.442124 0.931559 1.264947 1.043071 1.086574 1.262642 1.237824 1.205930 1.118869 1.278035 1.571922 1.878283 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13236 0.85939 0.95340 0.88813 1.23831 1.01293 1.19688 0.48216 0.22687 0.42343 1.13255 0.85913 0.97850 0.85365 1.03264 1.28684 1.05252 0.36418 0.44690 0.21805 1.15948 0.83083 0.83070 0.77578 1.00178 0.98980 0.98961 0.20883 0.15924 0.16484 1.15922 0.83128 0.82111 0.78131 1.22877 0.92275 0.94932 0.58818 0.18166 0.18841 1.17444 0.81403 0.73847 0.65090 0.70070 0.97388 0.92115 -0.01982 0.27941 0.11975 1.17426 0.81419 0.72178 0.64621 0.86364 0.93176 0.87523 0.07883 0.18975 0.11551 1.17426 0.81422 0.72051 0.64736 0.82758 0.93684 0.90114 0.01958 0.17630 0.13779 1.17429 0.81423 0.73834 0.70974 0.96135 0.75591 0.95537 0.19112 0.06442 0.19031 1.17429 0.81423 0.73836 0.70977 0.97564 0.84451 0.85272 0.19956 0.12100 0.12531 1.17431 0.81420 0.73906 0.70501 0.89907 0.97365 0.79537 0.15800 0.19814 0.08701 1.17432 0.81417 0.72584 0.63375 0.84013 0.93013 0.88085 0.03952 0.19457 0.14461 1.17435 0.81412 0.73018 0.60796 0.89959 0.81404 0.88253 0.11923 0.06555 0.08225 1.17469 0.81391 0.81021 0.24951 0.73505 0.84676 0.83787 0.17945 0.11890 0.08878 0.51141 0.22111 0.51110 0.21704 0.51288 0.26055 0.51328 0.25733 0.51311 0.27595 0.50438 0.25090 0.50710 0.22194 0.50795 0.21750 0.50688 0.23189 0.50689 0.23176 0.50802 0.21648 0.50723 0.22304 0.50702 0.22385 0.50693 0.22298 0.50680 0.22890 0.51077 0.25448 0.51289 0.27722 0.50954 0.21245 0.48810 0.18848 0.49968 0.20916 0.46914 0.13738 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 N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.413846 -0.224973 -0.110881 -0.652023 -0.352908 -0.411150 -0.355588 -0.555082 -0.555391 -0.543831 -0.377883 -0.189803 0.144869 0.267476 0.271855 0.226578 0.229394 0.210941 0.244714 0.270958 0.274544 0.261231 0.261351 0.275493 0.269736 0.269125 0.270097 0.264298 0.234747 0.209882 0.278012 0.323415 0.291161 0.393483 1.00000 -5.36848358e+00 -1.59839201e-01 -5.22349288e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -13.6453 -0.4063 -1.3277 13.7158 -8.2336 -64.6174 -77.3498 3.4434 -6.7943 -1.2805 41.8333 -14.5505 -27.2828 3.4434 -6.7943 -1.2805 -190.2437 -16.3537 -2.8028 30.0419 -10.6913 -12.8482 -22.5810 3.0972 1.2413 -0.5602 -3348.8616 -447.7252 -442.7446 -31.6349 -144.4709 -67.0212 -5.8982 -70.4933 11.6889 -637.4054 -827.8580 -159.1408 2.5160 -1.4942 17.2868 0 -614.4773123 6.594E-9 8.71E-6 31.1020375,-10.8179269,-20.2841107,2.56012,-5.0513629,-0.9520416 C01 [X(C9H21N2O2)] -5.083066 -0.201696 -0.5388768 @ -0.000000686 -0.000019861 0.000000323 -0.000003736 0.000006446 -0.000010175 -0.000032887 0.000000885 -0.000005918 -0.000009757 -0.000024749 -0.000023876 0.000034183 0.000002400 0.000009866 -0.000005975 -0.000003139 0.000003031 -0.000007372 -0.000004572 0.000004179 0.000006202 -0.000002605 0.000003982 0.000006205 0.000008095 0.000011324 0.000008679 0.000008410 -0.000005015 0.000006748 -0.000007057 -0.000016854 0.000002063 -0.000008486 0.000001691 0.000001702 0.000007646 0.000001698 -0.000007807 0.000006663 0.000004731 0.000000547 0.000005193 -0.000004082 0.000002106 -0.000006596 -0.000005734 0.000001679 -0.000004133 0.000009447 -0.000000279 0.000004069 -0.000000281 -0.000002959 0.000004686 -0.000008272 -0.000001531 0.000004396 -0.000005660 -0.000003937 0.000000492 -0.000001644 0.000002228 0.000002375 -0.000003476 -0.000001578 -0.000001432 0.000007010 -0.000005344 -0.000008243 0.000004614 -0.000002767 -0.000000469 0.000007822 -0.000003539 0.000009786 0.000010261 0.000001056 0.000009009 0.000003174 0.000000130 0.000008330 0.000008165 -0.000000560 -0.000006709 0.000007909 0.000001360 -0.000008251 -0.000004085 -0.000003481 -0.000004951 -0.000003934 0.000008672 0.000005358 0.000006961 0.000012340 0.000018746 -0.000013414 -0.000001704 -0.000001732 0.000006235 168.10849999999994 AuxInfo=1/0/N:8,9,10,7,6,11,5,12,13,4,3,1,2/E:(1,2,3)/CRV:9.3,11.4,13.1/rA:34OO1N4NCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3;s3;s7;s4s11;s1s2s12;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000115147 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C9H21N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.10849999999994 1 1 AuxInfo=1/0/N:8,9,10,7,6,11,5,12,13,4,3,1,2/E:(1,2,3)/CRV:9.3,11.4,13.1/rA:34OO1N4NCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3;s3;s7;s4s11;s1s2s12;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28268.inp" -scrdir="/scratch/" chk=000115147-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 000115147 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000023 0.080683 0.029647 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.062362e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 847.5087771864 172 396 172 52 52 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 0 168.10849999999994 AuxInfo=1/0/N:8,9,10,7,6,11,5,12,13,4,3,1,2/E:(1,2,3)/CRV:9.3,11.4,13.1/rA:34OO1N4NCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3;s3;s7;s4s11;s1s2s12;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323541 0.000000 7.160570 7.414770 0.000000 3.682965 2.761618 6.672177 0.000000 5.763559 5.864359 1.558636 5.240800 0.000000 4.804781 5.258712 2.629160 4.353067 1.535559 0.000000 3.540131 3.725560 3.957082 3.007917 2.511906 1.551136 0.000000 7.922477 8.124447 1.526809 6.865110 2.537153 3.123738 4.514083 0.000000 7.273593 7.959672 1.526435 7.447274 2.537536 3.117831 4.523619 2.494760 0.000000 8.109888 8.093439 1.529267 7.584267 2.498135 3.920506 4.998710 2.486888 2.487438 0.000000 2.899962 3.576255 5.193452 2.512734 3.903010 2.570181 1.541411 5.530619 5.550336 6.396413 0.000000 2.421565 2.478067 6.493420 1.467239 5.069918 3.948804 2.569809 6.846422 6.982164 7.545039 1.564795 0.000000 1.395627 1.249928 6.940981 2.440485 5.438883 4.560749 3.069975 7.582816 7.344155 7.821625 2.548223 1.531597 0.000000 5.507001 5.630243 2.138276 5.549261 1.105149 2.182592 2.759701 3.454559 2.736310 2.640317 4.205932 5.254772 5.308014 0.000000 6.110847 5.794729 2.139476 4.976407 1.104868 2.180719 2.742426 2.730550 3.455759 2.647733 4.179141 5.118535 5.539343 1.790386 0.000000 5.431144 5.822593 2.911260 4.379994 2.194123 1.106514 2.169632 2.822788 3.515827 4.288497 2.776558 4.150265 5.074207 3.108925 2.542491 0.000000 4.729777 5.646148 2.917504 5.010068 2.194619 1.106516 2.180264 3.535916 2.822798 4.289225 2.805873 4.305366 4.807981 2.540196 3.107808 1.789336 0.000000 3.086298 3.316234 4.220779 3.494771 2.738275 2.187673 1.109167 5.089272 4.644501 5.071154 2.181639 2.895857 2.805248 2.520553 3.072578 3.088888 2.528940 0.000000 4.082749 3.615176 4.226051 2.515030 2.751710 2.198082 1.108527 4.629821 5.102156 5.081584 2.147321 2.662558 3.244864 3.106829 2.516669 2.524761 3.103461 1.789170 0.000000 8.056841 7.956931 2.153496 6.531265 2.720794 3.387174 4.531432 1.100714 3.447817 2.738333 5.596682 6.746269 7.529783 3.698247 2.452514 2.986139 4.076765 5.176964 4.379040 0.000000 7.549523 7.956524 2.159158 6.524150 2.810214 2.813041 4.254380 1.098726 2.705712 3.445261 5.004258 6.398610 7.273133 3.798197 3.162355 2.249255 3.088740 4.966754 4.498221 1.799631 0.000000 8.940411 9.197913 2.152370 7.962080 3.486817 4.151264 5.584591 1.100996 2.741266 2.678865 6.582600 7.930273 8.654300 4.268797 3.700407 3.859776 4.417188 6.108186 5.724579 1.802270 1.797931 0.000000 8.363155 9.051109 2.152046 8.474076 3.487243 4.145274 5.591571 2.738470 1.100932 2.682017 6.597690 8.047918 8.442986 3.705740 4.270541 4.395700 3.860941 5.738327 6.116926 3.747425 3.065556 2.523196 0.000000 6.872392 7.785404 2.157631 7.119107 2.806390 2.801829 4.259037 2.706876 1.098592 3.444954 5.020742 6.536017 7.022746 3.166599 3.792250 3.058622 2.249889 4.512549 4.970057 3.705097 2.451937 3.072785 1.798258 0.000000 6.933602 7.670828 2.153510 7.551428 2.724522 3.382614 4.552752 3.448212 1.100711 2.737017 5.635556 6.986230 7.117742 2.462674 3.705065 4.060383 2.978986 4.406681 5.206436 4.279868 3.706459 3.748379 1.802100 1.799751 0.000000 7.844722 7.849474 2.156412 7.726340 2.712547 4.163602 5.061200 3.443363 2.714087 1.100569 6.507558 7.588677 7.649479 2.381145 2.990837 4.772229 4.419695 4.890514 5.222862 3.736927 4.284541 3.690987 3.016829 3.732698 2.499907 0.000000 8.284097 7.968358 2.156566 7.325092 2.711026 4.165612 5.053426 2.714386 3.443739 1.100563 6.493908 7.497147 7.813830 2.978309 2.387418 4.426702 4.774618 5.198395 4.893227 2.502293 3.734521 3.013732 3.693879 4.283701 3.735675 1.800160 0.000000 9.091941 9.170682 2.158968 8.583341 3.463235 4.763533 5.973569 2.711603 2.713263 1.100859 7.304985 8.526389 8.855547 3.653768 3.658940 5.010711 5.014275 6.088577 6.095178 3.096299 3.701961 2.434235 2.438874 3.704205 3.095142 1.801388 1.801440 0.000000 2.571079 3.957911 5.475805 3.451583 4.304427 2.921171 2.200609 5.929526 5.529338 6.738120 1.105693 2.192934 2.786900 4.465979 4.811966 3.264496 2.719072 2.492554 3.079013 6.181024 5.336944 6.916325 6.570387 4.891759 5.513847 6.760987 7.000029 7.594806 0.000000 3.890211 4.474087 5.270490 2.741225 4.163016 2.736046 2.180137 5.297148 5.677750 6.574529 1.107499 2.162548 3.478647 4.712366 4.373305 2.483333 3.033000 3.093649 2.557744 5.325580 4.625527 6.323845 6.647305 5.045620 5.965718 6.860163 6.635486 7.402059 1.789710 0.000000 2.633710 3.134977 7.333619 2.157483 5.986078 4.723104 3.500561 7.596794 7.705835 8.480375 2.164282 1.112512 2.121932 6.209137 6.104422 4.805533 4.926894 3.854070 3.696670 7.548412 7.026961 8.658207 8.753493 7.137813 7.741264 8.552555 8.480196 9.422759 2.444125 2.462681 0.000000 3.820456 2.262101 7.137458 1.025522 5.645674 4.965947 3.528663 7.446033 7.975348 7.889635 3.294275 2.102348 2.438009 5.816618 5.286114 5.125713 5.659394 3.770126 2.915573 7.050664 7.225214 8.542834 9.012909 7.755280 7.986803 7.941294 7.559383 8.932257 4.165950 3.698612 2.810083 0.000000 4.444011 3.647972 7.230824 1.021233 5.892764 4.926740 3.752704 7.226945 8.031182 8.201498 3.062834 2.113049 3.287284 6.332015 5.587679 4.738513 5.586603 4.391718 3.247467 6.841792 6.802581 8.303235 9.018682 7.633075 8.242566 8.447958 7.904784 9.154445 3.982195 2.940369 2.370321 1.712959 0.000000 0.995689 2.414466 7.707391 4.406247 6.307511 5.513944 4.257832 8.594546 7.785279 8.535017 3.831265 3.293043 1.970873 5.896659 6.650886 6.239928 5.417336 3.603183 4.753727 8.734477 8.300749 9.594549 8.867843 7.469440 7.323257 8.153296 8.718405 9.529994 3.496136 4.856347 3.526458 4.349141 5.212517 0.000000 C9H21N2O2(1+) 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 0 168.10849999999994 AuxInfo=1/0/N:8,9,10,7,6,11,5,12,13,4,3,1,2/E:(1,2,3)/CRV:9.3,11.4,13.1/rA:34OO1N4NCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3;s3;s7;s4s11;s1s2s12;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5590624 0.2555017 0.2491577 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= 7260 NPrTT= 35847 LenC2= 6539 LenP2D= 21536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.00D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -614.139853607239 -614.254002402210 -0.114148794971 -614.358583385490 -0.104580983281 -613.358225140626 1.000358244864 -614.359933711530 -1.001708570904 -614.475438668261 -0.115504956731 -614.476805264388 -0.001366596127 -614.477197627452 -0.000392363064 -614.477241003743 -0.000043376291 -614.477332161508 -0.000091157766 -614.477330536836 0.000001624672 -614.477332516061 -0.000001979224 -614.477332532406 -0.000000016346 -614.477332555587 -0.000000023181 -614.477332556978 -0.000000001391 -614.477332557022 -0.000000000044 -614.477332557018 0.000000000004 -614.477332557 17 6.114046901133e+02 -3.112892998233e+03 1.039502198376e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383379. IVT= 109726 IEndB= 109726 NGot= 402653184 MDV= 291858578 LenX= 291858578 LenY= 291828553 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= 14878 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113283522. 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= 14878 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= 6.24D-15 1.00D-09 XBig12= 1.16D+02 5.02D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.24D-15 1.00D-09 XBig12= 2.79D+01 1.24D+00. 102 vectors produced by pass 2 Test12= 6.24D-15 1.00D-09 XBig12= 3.66D-02 1.79D-02. 102 vectors produced by pass 3 Test12= 6.24D-15 1.00D-09 XBig12= 8.03D-06 2.33D-04. 41 vectors produced by pass 4 Test12= 6.24D-15 1.00D-09 XBig12= 4.78D-10 2.78D-06. 3 vectors produced by pass 5 Test12= 6.24D-15 1.00D-09 XBig12= 3.31D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 452 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.319 -0.629 107.862 2.675 0.855 105.981 167.763 -1.979 176.465 11.226 6.388 195.283 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1443.800S 2017-08-29T05:48:15.000+02:00 -18.90102 -18.85878 -14.28834 -14.06112 -10.12650 -10.10437 -10.10434 -10.10304 -10.10287 -10.04268 -10.04220 -10.00876 -9.99816 -1.10823 -1.08717 -1.02908 -0.90067 -0.87143 -0.83880 -0.83848 -0.80877 -0.76648 -0.72750 -0.69530 -0.65831 -0.63104 -0.63028 -0.61723 -0.61306 -0.57387 -0.55907 -0.55122 -0.53845 -0.52655 -0.51869 -0.51795 -0.51738 -0.51477 -0.51378 -0.50141 -0.49194 -0.48139 -0.46180 -0.46060 -0.44434 -0.42891 -0.41228 -0.40332 -0.39782 -0.36670 -0.32488 -0.27082 -0.14179 -0.13970 -0.08906 -0.08589 -0.08480 -0.08115 -0.05230 -0.05136 -0.04423 -0.03539 -0.02560 -0.01745 -0.01081 -0.01040 -0.00087 0.00195 0.01754 0.02185 0.02354 0.03177 0.04513 0.04679 0.05860 0.06261 0.07200 0.07965 0.08222 0.08632 0.09716 0.10003 0.11146 0.11710 0.12753 0.12983 0.13496 0.14386 0.15526 0.15775 0.16163 0.17054 0.17964 0.18486 0.19639 0.20690 0.21143 0.23818 0.24748 0.25671 0.27610 0.28802 0.30036 0.31076 0.32099 0.32642 0.34481 0.36851 0.37121 0.38509 0.39479 0.41890 0.43623 0.45935 0.48358 0.52126 0.54014 0.55224 0.55317 0.58183 0.61513 0.65496 0.68148 0.70279 0.71842 0.73092 0.75009 0.75855 0.76627 0.76887 0.81424 0.84021 0.86419 0.87247 0.87843 0.88867 0.89639 0.90396 0.92304 0.92897 0.94981 0.96903 0.97535 0.98106 1.00656 1.02875 1.05450 1.06875 1.08373 1.09326 1.11257 1.15243 1.17047 1.20967 1.31658 1.33651 1.42052 1.54052 1.59830 22.29107 22.33352 22.40035 22.40934 22.41197 22.46676 22.50163 22.54951 22.56765 31.28810 31.39659 41.37146 41.43980 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 N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.413850 -0.224974 -0.110863 -0.652038 -0.352979 -0.411168 -0.355568 -0.555093 -0.555376 -0.543832 -0.377893 -0.189771 0.144878 0.267496 0.271872 0.226580 0.229402 0.210940 0.244711 0.270965 0.274547 0.261229 0.261342 0.275491 0.269732 0.269127 0.270099 0.264293 0.234752 0.209881 0.278003 0.323416 0.291162 0.393488 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.020362 -0.224974 -0.110863 -0.037460 0.186389 0.044813 0.100082 0.251647 0.251189 0.259687 0.066740 0.088232 0.144878 1.00000 -5.09665314e+00 -1.04815085e-01 -4.26433908e-01 1.30319047e+02 -6.29476346e-01 1.07861652e+02 2.67457561e+00 8.54590417e-01 1.05980961e+02 -17.0809 -2.4311 -0.0008 -0.0004 0.0004 4.4673 9.3929 34.1218 42.4355 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 -2.3156 34.0827 42.3470 58.2845 80.7676 93.9721 121.4178 165.5722 195.2119 226.8010 244.8344 247.9140 261.6137 278.7086 300.5059 338.6732 342.0409 379.4472 432.0753 444.3132 460.8008 492.6361 526.4342 564.4733 630.8141 676.2503 715.7853 727.4579 746.9173 778.0276 807.0514 860.3002 896.2505 932.2536 940.3931 954.9338 1027.5132 1044.7736 1047.0945 1053.3405 1060.9868 1077.7791 1095.1081 1115.5342 1144.1814 1166.9888 1193.5948 1207.6122 1229.4330 1234.8609 1247.5305 1266.6598 1284.6042 1286.5057 1301.7536 1319.6381 1329.2741 1360.2979 1367.0998 1383.6071 1422.4679 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