Gaussian 09 GINC-KIMIK2023 CBGUSER 000143133 EM64L-G09RevD.01 17-Jul-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 140.09839999999997 0 1 AuxInfo=1/0/N:10,11,8,9,7,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:9.2,11.1/rA:27O1NN2CCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1668.inp" -scrdir="/scratch/" chk=000143133.chk nprocshared=4 mem=7GB #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 000143133 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 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 5 6 8 9 7 10 11 7 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 1.2807 1.2729 1.505 1.4689 1.5235 1.5369 1.5358 1.5221 1.5377 1.5385 1.5083 1.0965 1.0973 1.0965 1.097 1.0959 1.096 1.0962 1.0964 1.095 1.0956 1.0957 1.0963 1.0963 1.0949 1.0966 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 2 2 6 6 8 3 3 3 7 7 10 4 4 4 7 7 12 5 5 5 6 6 14 4 4 4 16 16 17 4 4 4 19 19 20 5 5 5 22 22 23 5 5 5 25 25 26 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 4 5 6 8 9 8 9 9 7 10 11 10 11 11 7 12 13 12 13 13 6 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 118.9585 116.4314 124.464 122.1876 111.6257 107.8615 105.9353 108.9527 112.1996 110.1567 113.8672 106.619 107.0851 108.836 111.874 108.3016 110.6108 110.7095 110.304 109.7789 109.6241 105.6977 109.3284 110.8619 110.7489 109.8398 109.9307 106.09 112.1732 110.8028 111.1861 107.1444 107.3931 107.931 111.4489 112.0178 110.9599 106.7576 107.4025 108.0231 111.3256 111.2982 111.0374 107.9616 108.0535 106.9814 111.9076 110.9799 111.3173 106.5038 108.152 107.7575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 1 1 1 3 3 3 2 2 2 2 2 2 8 8 8 9 9 9 2 2 2 6 6 6 9 9 9 2 2 2 6 6 6 8 8 8 3 3 3 10 10 10 11 11 11 3 3 3 7 7 7 11 11 11 3 3 3 7 7 7 10 10 10 4 4 4 12 12 12 13 13 13 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 5 5 6 8 9 6 8 9 7 10 11 7 12 13 7 12 13 7 12 13 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 6 14 15 6 14 15 6 14 15 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 5 14 15 5 14 15 5 14 15 -176.4454 8.113 164.8911 45.2328 -72.7052 -19.5628 -139.221 102.8409 -22.1486 -142.1819 102.0598 44.7642 -77.1527 166.2131 163.7763 41.8594 -74.7749 -73.9715 164.1116 47.4774 -63.2675 177.0392 57.0081 175.3963 55.703 -64.3282 51.9188 -67.7745 172.1944 62.8202 -56.7194 -177.5361 -175.1424 65.318 -55.4988 -53.577 -173.1166 66.0666 47.1768 -74.0595 168.454 165.9524 44.7162 -72.7703 -74.412 164.3517 46.8652 -177.81 -57.312 61.7527 58.9623 179.4603 -61.475 -62.871 57.6271 176.6918 -59.143 59.6823 179.7003 66.2747 -174.9001 -54.8821 -173.7762 -54.951 65.067 -59.0125 62.8413 179.2157 63.4496 -174.6966 -58.3221 179.1379 -59.0082 57.3662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4723 LenP2D= 16718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.26D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00249 0.00274 0.00298 0.00405 0.00776 0.00920 0.02765 0.03614 0.03955 0.04404 0.04804 0.04952 0.05230 0.05412 0.05443 0.05478 0.05492 0.05545 0.05593 0.05638 0.05665 0.05709 0.05749 0.07564 0.08126 0.08284 0.08408 0.09115 0.10714 0.13084 0.14891 0.15418 0.15943 0.15965 0.16000 0.16000 0.16000 0.16000 0.16000 0.16016 0.16027 0.16064 0.16246 0.16285 0.17599 0.20014 0.26217 0.27719 0.28523 0.28722 0.28869 0.29049 0.29597 0.30893 0.32257 0.33904 0.33992 0.34026 0.34065 0.34071 0.34097 0.34101 0.34106 0.34115 0.34137 0.34170 0.34178 0.34211 0.34244 0.34266 0.35420 0.36474 0.68467 0.72890 RFO step: Lambda=-2.58152102D-07. 1 2 3 0.00205077 0.00000223 0.00000000 0.00000280 0.00000238 0.00000238 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.47716 2.48102 2.98380 2.86183 2.91949 2.91418 2.92318 2.92612 2.92522 2.93645 2.90416 2.09094 2.08996 2.09246 2.08913 2.07969 2.08929 2.08731 2.08334 2.08649 2.08774 2.08936 2.08487 2.08693 2.08679 2.08513 2.08896 2.09658 1.97370 2.21262 2.09893 1.92044 1.86193 1.84435 1.93579 1.96400 1.93241 1.98976 1.82072 1.85473 1.92958 1.95331 1.90925 1.95009 1.91113 1.88635 1.91984 1.93302 1.86097 1.93449 1.90808 1.90555 1.92207 1.92711 1.86512 1.93264 1.90094 1.94097 1.90809 1.89083 1.88968 1.91602 1.95553 1.90727 1.89386 1.89918 1.89105 1.92352 1.92472 1.93381 1.90088 1.89635 1.88367 1.95387 1.91547 1.92244 1.88016 1.89495 1.89558 3.11156 -0.00242 2.95729 0.85610 -1.20135 -0.21027 -2.31146 1.91428 -0.30236 -2.40877 1.85751 0.71821 -1.41320 2.84927 2.77422 0.64280 -1.37791 -1.33346 2.81831 0.79760 -1.06843 3.11601 1.03489 3.12344 1.02471 -1.05642 0.93015 -1.16858 3.03348 0.94302 -1.16249 3.02464 3.03924 0.93372 -1.16234 -1.06659 3.11108 1.01502 0.81549 -1.30642 2.94203 2.85996 0.73805 -1.29668 -1.29015 2.87112 0.83639 -3.07907 -0.97980 1.10463 1.05796 -3.12596 -1.04153 -1.10074 0.99853 3.08296 -1.22450 0.86232 2.94849 0.95793 3.04474 -1.15227 3.10257 -1.09380 0.99237 -1.04144 1.07224 3.12788 1.08497 -3.08454 -1.02890 3.13772 -1.03178 1.02386 0.00001 -0.00009 0.00011 -0.00006 0.00002 0.00003 -0.00005 0.00007 0.00007 0.00000 0.00012 -0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00003 0.00004 -0.00003 -0.00002 -0.00002 -0.00001 0.00004 0.00007 -0.00006 -0.00001 0.00006 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00026 -0.00030 0.00036 0.00009 -0.00022 0.00007 -0.00019 -0.00025 -0.00005 -0.00027 -0.00003 0.00002 0.00001 0.00003 0.00004 0.00006 0.00000 0.00001 0.00003 0.00004 0.00000 0.00001 0.00002 0.00001 0.00003 0.00002 -0.00001 0.00022 -0.00013 -0.00005 0.00012 0.00008 -0.00049 0.00015 0.00015 0.00007 0.00001 -0.00022 -0.00011 0.00001 -0.00001 0.00027 0.00005 -0.00008 0.00025 0.00015 0.00001 -0.00020 -0.00013 0.00005 0.00001 0.00021 -0.00007 -0.00003 -0.00018 0.00008 0.00008 0.00003 -0.00018 -0.00001 -0.00001 0.00007 0.00008 0.00005 0.00004 -0.00019 -0.00007 -0.00006 0.00013 0.00001 -0.00006 0.00003 -0.00006 0.00014 0.00002 0.00016 -0.00009 -0.00012 -0.00012 -0.00156 -0.00239 0.00139 0.00146 0.00161 0.00218 0.00224 0.00240 0.00104 0.00126 0.00125 -0.00077 -0.00091 -0.00097 -0.00123 -0.00136 -0.00143 -0.00105 -0.00119 -0.00125 -0.00081 -0.00068 -0.00075 -0.00069 -0.00057 -0.00063 -0.00089 -0.00077 -0.00083 -0.00147 -0.00163 -0.00163 -0.00125 -0.00140 -0.00140 -0.00099 -0.00114 -0.00115 0.00030 0.00034 0.00043 0.00001 0.00005 0.00014 0.00024 0.00029 0.00038 -0.00087 -0.00090 -0.00088 -0.00054 -0.00056 -0.00054 -0.00090 -0.00092 -0.00090 0.00026 0.00024 0.00021 0.00016 0.00015 0.00011 0.00036 0.00035 0.00031 -0.00040 -0.00039 -0.00067 -0.00012 -0.00012 -0.00039 -0.00040 -0.00039 -0.00067 0.00005 -0.00010 0.00046 -0.00022 0.00013 0.00012 -0.00015 0.00027 0.00025 0.00003 0.00040 -0.00006 0.00003 0.00007 -0.00009 -0.00011 0.00010 -0.00002 -0.00007 0.00001 0.00009 0.00012 -0.00011 -0.00007 -0.00005 -0.00001 0.00013 0.00013 -0.00019 0.00008 0.00011 0.00005 -0.00002 0.00037 -0.00024 -0.00016 0.00003 -0.00019 0.00044 0.00042 -0.00023 -0.00019 -0.00020 -0.00016 -0.00010 -0.00006 -0.00020 0.00034 0.00019 0.00000 -0.00035 0.00009 -0.00018 0.00022 0.00023 -0.00005 -0.00019 -0.00017 0.00029 0.00007 0.00007 -0.00009 0.00003 -0.00015 -0.00004 0.00029 -0.00002 0.00015 -0.00014 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-0.00124 2.47696 2.48062 2.98461 2.86170 2.91940 2.91436 2.92284 2.92615 2.92542 2.93622 2.90453 2.09090 2.09000 2.09256 2.08908 2.07965 2.08939 2.08730 2.08330 2.08653 2.08783 2.08949 2.08479 2.08687 2.08678 2.08513 2.08908 2.09693 1.97337 2.21263 2.09915 1.92056 1.86143 1.84488 1.93571 1.96391 1.93244 1.98935 1.82104 1.85515 1.92934 1.95339 1.90910 1.94984 1.91128 1.88645 1.91965 1.93316 1.86103 1.93454 1.90774 1.90584 1.92182 1.92731 1.86518 1.93267 1.90083 1.94084 1.90819 1.89089 1.88974 1.91600 1.95564 1.90718 1.89385 1.89928 1.89096 1.92362 1.92471 1.93364 1.90090 1.89637 1.88371 1.95399 1.91551 1.92252 1.88001 1.89484 1.89559 3.10877 -0.00698 2.95994 0.85908 -1.19842 -0.20593 -2.30680 1.91889 -0.30055 -2.40667 1.85946 0.71653 -1.41460 2.84767 2.77194 0.64082 -1.38011 -1.33582 2.81624 0.79531 -1.06914 3.11524 1.03419 3.12295 1.02413 -1.05691 0.92981 -1.16900 3.03314 0.94129 -1.16428 3.02296 3.03794 0.93237 -1.16358 -1.06803 3.10958 1.01363 0.81624 -1.30517 2.94325 2.86070 0.73929 -1.29548 -1.28973 2.87205 0.83728 -3.07788 -0.97853 1.10584 1.05957 -3.12426 -1.03989 -1.09896 1.00040 3.08477 -1.22290 0.86384 2.95009 0.95936 3.04610 -1.15083 3.10365 -1.09280 0.99345 -1.04209 1.07103 3.12670 1.08421 -3.08585 -1.03018 3.13702 -1.03305 1.02263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000025 0.009820 0.002051 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.091226e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 5 6 8 9 7 10 11 7 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 1.3109 1.3129 1.579 1.5144 1.5449 1.5421 1.5469 1.5484 1.548 1.5539 1.5368 1.1065 1.106 1.1073 1.1055 1.1005 1.1056 1.1046 1.1025 1.1041 1.1048 1.1056 1.1033 1.1044 1.1043 1.1034 1.1054 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 1 1 3 2 2 2 2 6 6 8 3 3 3 7 7 10 4 4 4 7 7 12 5 5 5 6 6 14 4 4 4 16 16 17 4 4 4 19 19 20 5 5 5 22 22 23 5 5 5 25 25 26 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 4 5 6 8 9 8 9 9 7 10 11 10 11 11 7 12 13 12 13 13 6 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 120.1253 113.0845 126.7737 120.2601 110.033 106.6806 105.6734 110.9123 112.5289 110.7191 114.005 104.3194 106.268 110.5566 111.9163 109.3921 111.732 109.4995 108.0797 109.9987 110.754 106.6256 110.8383 109.3251 109.1799 110.1264 110.4155 106.8638 110.7322 108.9156 111.2095 109.3255 108.3368 108.2706 109.7801 112.0434 109.2788 108.51 108.815 108.3492 110.2097 110.2781 110.7989 108.9121 108.6527 107.9263 111.9484 109.7483 110.1476 107.725 108.5726 108.6088 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 1 1 1 3 3 3 2 2 2 2 2 2 8 8 8 9 9 9 2 2 2 6 6 6 9 9 9 2 2 2 6 6 6 8 8 8 3 3 3 10 10 10 11 11 11 3 3 3 7 7 7 11 11 11 3 3 3 7 7 7 10 10 10 4 4 4 12 12 12 13 13 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 5 5 6 8 9 6 8 9 7 10 11 7 12 13 7 12 13 7 12 13 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 6 14 15 6 14 15 6 14 15 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 5 14 15 5 14 15 5 14 178.279 -0.1387 169.4402 49.0508 -68.8322 -12.0475 -132.4368 109.6802 -17.3237 -138.0126 106.4274 41.1507 -80.9705 163.2511 158.951 36.8299 -78.9485 -76.4015 161.4774 45.699 -61.2168 178.5345 59.2948 178.9601 58.7113 -60.5283 53.2939 -66.9549 173.8055 54.0313 -66.6059 173.2988 174.1355 53.4983 -66.597 -61.1109 178.2519 58.1566 46.7243 -74.8525 168.5661 163.8639 42.2871 -74.2943 -73.9203 164.503 47.9215 -176.4179 -56.1387 63.2906 60.6164 -179.1044 -59.6751 -63.0676 57.2116 176.6409 -70.1585 49.4071 168.9358 54.8852 174.4508 -66.0205 177.7642 -62.6702 56.8585 -59.6702 61.4348 179.2145 62.1639 -176.7311 -58.9514 179.7784 -59.1167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.09839999999997 AuxInfo=1/0/N:10,11,8,9,7,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:9.2,11.1/rA:27O1NN2CCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.280679 0.000000 2.199761 1.272887 0.000000 2.370916 1.505046 2.460409 0.000000 3.569227 2.402027 1.468859 2.912334 0.000000 3.661750 2.505231 2.841211 1.523472 2.472139 0.000000 4.092856 2.820141 2.506673 2.492762 1.522059 1.508338 0.000000 2.752616 2.458895 3.583116 1.536901 4.167067 2.490775 3.816780 0.000000 2.953487 2.427601 3.313317 1.535845 3.782818 2.539275 3.138216 2.519453 0.000000 4.536903 3.539845 2.411240 4.196667 1.537708 3.808151 2.488475 5.576055 4.695060 0.000000 4.315064 3.277097 2.419142 3.777614 1.538470 3.115025 2.535427 4.643491 4.979253 2.493430 0.000000 3.986480 2.907250 3.157924 2.169077 2.735367 1.096545 2.144030 2.598878 3.476709 4.199340 2.791324 0.000000 4.508399 3.443746 3.879741 2.164514 3.430310 1.097274 2.142613 2.857020 2.697377 4.612380 4.070568 1.748573 0.000000 4.299217 3.126982 2.895250 2.755941 2.169688 2.144745 1.096469 4.221405 2.821048 2.617612 3.476216 3.052418 2.468225 0.000000 5.139974 3.859685 3.439783 3.447816 2.168682 2.146305 1.097015 4.616450 4.094701 2.842615 2.694001 2.467439 2.459338 1.752830 0.000000 2.536620 2.755437 4.004070 2.198720 4.868403 3.464201 4.664464 1.095894 2.729983 6.179570 5.436192 3.662359 3.820279 4.930290 5.557934 0.000000 3.808745 3.425594 4.485503 2.181691 4.836359 2.706137 4.173203 1.096007 2.835466 6.244877 5.288256 2.803155 2.642155 4.529115 4.816679 1.763616 0.000000 2.968719 2.690121 3.624441 2.186650 4.169711 2.781970 4.058833 1.096197 3.479417 5.663124 4.279061 2.451802 3.320582 4.694973 4.754399 1.766589 1.772754 0.000000 2.723087 2.703496 3.742163 2.189128 4.528561 3.494466 4.125158 2.730839 1.096357 5.387906 5.702390 4.315589 3.709236 3.810275 5.131273 2.482360 3.149357 3.719150 0.000000 3.303448 2.660848 3.174026 2.195163 3.499986 2.860870 2.899763 3.485748 1.094983 4.080440 4.900143 3.901791 3.078862 2.261689 3.850391 3.730035 3.858830 4.337531 1.758763 0.000000 3.960263 3.402918 4.265035 2.182427 4.500397 2.769192 3.534251 2.822993 1.095598 5.428758 5.622591 3.698805 2.472280 3.171086 4.303217 3.117413 2.700645 3.849763 1.766587 1.772477 0.000000 5.538660 4.455013 3.383180 4.889045 2.188725 4.189208 2.737500 6.258529 5.386319 1.095685 2.769214 4.509855 4.847380 2.886022 2.654897 6.971773 6.806769 6.318684 6.193507 4.752589 5.972678 0.000000 4.694684 3.902534 2.649943 4.851880 2.188815 4.636008 3.457283 6.127611 5.431788 1.096259 2.725930 4.898254 5.537908 3.662342 3.826821 6.639399 6.911198 6.099775 5.987202 4.854189 6.270526 1.772888 0.000000 4.520971 3.622187 2.682100 4.225368 2.185560 4.049852 2.753840 5.707156 4.355702 1.096280 3.463190 4.678537 4.740451 2.431634 3.263494 6.199779 6.354658 5.986924 4.981549 3.546770 5.093453 1.773939 1.762277 0.000000 4.110997 3.159016 2.682822 3.488587 2.196051 2.878313 2.862314 4.015829 4.891263 3.466414 1.094886 2.233106 3.825250 3.903040 3.080998 4.846228 4.629781 3.463689 5.566395 5.053718 5.472893 3.803667 3.718579 4.333546 0.000000 4.511362 3.690978 2.673996 4.515986 2.185718 4.097867 3.487843 5.323384 5.695389 2.700003 1.096555 3.777944 5.104609 4.311955 3.705297 5.986748 6.087980 4.876695 6.292259 5.569900 6.453527 3.065728 2.470094 3.709978 1.755944 0.000000 5.344109 4.231228 3.389250 4.499123 2.189131 3.516395 2.765325 5.383583 5.628549 2.787661 1.095468 3.144877 4.282997 3.700345 2.468412 6.272876 5.874142 5.034825 6.464899 5.488149 6.134900 2.614889 3.129563 3.805552 1.773739 1.770653 0.000000 1.7711218 0.8980682 0.8091646 -9.90798 -9.90163 -9.89610 -9.88972 -9.88870 -9.88228 -1.05864 -0.88355 -0.78202 -0.75502 -0.67941 -0.63953 -0.62818 -0.61353 -0.58318 -0.56723 -0.46749 -0.45755 -0.44031 -0.43724 -0.41707 -0.40204 -0.39498 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|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 1.13267 0.85895 0.97771 0.94813 1.18011 1.04089 1.09676 0.35308 0.28922 0.39646 1.15949 0.83063 0.87726 0.65023 0.98360 0.99895 1.00174 0.02820 0.16041 0.34472 1.15983 0.83011 0.88802 0.83985 0.85213 1.12830 0.90645 -0.09559 0.25318 0.24210 1.17439 0.81394 0.74401 0.43757 0.87792 0.77750 0.90406 -0.03593 -0.00774 -0.01676 1.17436 0.81402 0.74131 0.45630 0.85143 0.82969 0.89077 -0.05866 0.02717 0.03250 1.17420 0.81413 0.72068 0.64166 0.88232 0.89741 0.92287 0.08362 0.19842 0.18595 1.17420 0.81413 0.72078 0.63368 0.89222 0.89260 0.91680 0.14001 0.15468 0.18598 1.17421 0.81426 0.72650 0.70025 0.89416 0.94029 0.89355 0.19407 0.21357 0.18079 1.17420 0.81428 0.72613 0.69112 0.92787 0.94074 0.86279 0.22922 0.22455 0.12721 1.17423 0.81422 0.72856 0.68733 0.88939 0.93180 0.89959 0.17739 0.22679 0.19500 1.17423 0.81426 0.72831 0.68098 0.91814 0.93672 0.86772 0.22622 0.24200 0.13775 0.51853 0.24387 0.51620 0.24755 0.51854 0.24944 0.51681 0.25065 0.50977 0.23119 0.51254 0.27770 0.51339 0.26123 0.51001 0.23297 0.51513 0.25612 0.51248 0.26853 0.51384 0.28143 0.51222 0.24790 0.51447 0.26192 0.51644 0.26090 0.51132 0.24356 0.51384 0.27125 0.8788 5.1323 0.0620 5.2074 -65.2940 -76.6134 -65.7785 -3.7398 0.7882 -0.2799 3.9347 -7.3848 3.4501 -3.7398 0.7882 -0.2799 -2.4440 9.4285 -1.0136 5.7686 3.1771 0.0620 -3.4728 -5.9339 0.3031 -0.2623 -1319.5838 -547.9438 -410.1964 6.4850 8.6576 -7.8497 -1.4591 -2.3591 -0.1514 -310.8449 -295.3031 -157.3269 -0.1492 4.1876 4.9777 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 0 140.09839999999997 AuxInfo=1/0/N:10,11,8,9,7,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:9.2,11.1/rA:27O1NN2CCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.310859 0.000000 2.273673 1.312898 0.000000 2.415483 1.578961 2.588217 0.000000 3.665508 2.453781 1.514416 3.021618 0.000000 3.725313 2.559529 2.933137 1.544925 2.540177 0.000000 4.140332 2.845620 2.568864 2.550845 1.548437 1.536815 0.000000 2.780384 2.503812 3.642413 1.542116 4.238170 2.542774 3.879521 0.000000 2.946111 2.491113 3.481846 1.546882 3.930720 2.571177 3.232073 2.541430 0.000000 4.577725 3.551323 2.418520 4.300809 1.547962 3.889182 2.545017 5.644526 4.850563 0.000000 4.465158 3.359589 2.454894 3.882966 1.553903 3.185979 2.570690 4.702421 5.114616 2.531427 0.000000 4.077950 2.971629 3.234647 2.179977 2.802065 1.106479 2.179266 2.613913 3.498636 4.287697 2.865615 0.000000 4.549032 3.491852 3.978678 2.161123 3.507879 1.105962 2.188497 2.923451 2.683856 4.709502 4.156476 1.774177 0.000000 4.294819 3.120510 2.942104 2.813003 2.181403 2.181502 1.107282 4.300608 2.928243 2.644912 3.506776 3.097289 2.526164 0.000000 5.205478 3.898672 3.496464 3.511266 2.178216 2.183866 1.105520 4.694251 4.189997 2.898202 2.712792 2.517398 2.526804 1.777211 0.000000 2.483182 2.745137 4.011887 2.188803 4.903487 3.504053 4.703801 1.100526 2.741865 6.200026 5.462757 3.672476 3.882964 4.983394 5.616267 0.000000 3.829069 3.476289 4.564933 2.169310 4.924923 2.760607 4.254338 1.105606 2.827401 6.341144 5.361904 2.818221 2.717298 4.635418 4.917961 1.799680 0.000000 3.053528 2.737378 3.641843 2.197875 4.195951 2.810102 4.081984 1.104558 3.508720 5.687520 4.291849 2.443985 3.373032 4.735040 4.789225 1.787753 1.791123 0.000000 2.582806 2.653478 3.772082 2.182311 4.563490 3.516759 4.146129 2.791019 1.102456 5.398771 5.746654 4.333198 3.734474 3.827954 5.170081 2.537673 3.225081 3.774723 0.000000 3.417750 2.797277 3.435625 2.212226 3.669777 2.804490 2.923138 3.516113 1.104122 4.282223 5.051882 3.867842 2.917808 2.274968 3.846942 3.781752 3.822065 4.376833 1.790914 0.000000 3.908880 3.466255 4.466154 2.177584 4.729199 2.865246 3.753907 2.760203 1.104782 5.703893 5.812003 3.742443 2.543025 3.458428 4.539107 3.029848 2.594941 3.802204 1.794876 1.790989 0.000000 5.594950 4.481649 3.402846 4.999007 2.191149 4.277520 2.796641 6.345043 5.544462 1.105644 2.798129 4.610693 4.958316 2.920719 2.715522 7.014344 6.924334 6.358136 6.220947 4.915594 6.273740 0.000000 4.722681 3.893810 2.616183 4.939367 2.190241 4.703353 3.506329 6.159880 5.576375 1.103264 2.749683 4.969084 5.622755 3.688727 3.879904 6.616686 6.971830 6.086654 5.975363 5.085564 6.513696 1.797323 0.000000 4.505266 3.598016 2.686051 4.306607 2.197690 4.110724 2.797448 5.762143 4.497598 1.104356 3.502523 4.746715 4.814966 2.446171 3.312720 6.206853 6.437907 6.001847 4.968707 3.751762 5.372810 1.795298 1.785168 0.000000 4.381200 3.325734 2.805010 3.582485 2.217385 2.866295 2.809809 4.082931 4.996551 3.510469 1.104282 2.205846 3.804422 3.870166 2.969123 4.917089 4.670421 3.506167 5.637941 5.156711 5.575378 3.803486 3.785913 4.376582 0.000000 4.538810 3.655263 2.598896 4.524328 2.188785 4.108833 3.519272 5.242388 5.756463 2.788398 1.103401 3.778182 5.141792 4.342204 3.761019 5.856073 6.033873 4.738637 6.231204 5.709895 6.560124 3.189841 2.549824 3.783998 1.782933 0.000000 5.512625 4.346962 3.422892 4.687406 2.195427 3.704406 2.870904 5.560837 5.831110 2.747349 1.105429 3.371640 4.504308 3.774578 2.574391 6.404507 6.089223 5.170569 6.571652 5.654839 6.436360 2.556323 3.047337 3.784259 1.794161 1.793854 0.000000 1.7221820 0.8631881 0.7755026 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4715 LenP2D= 16611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.73D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -498.047844651197 -498.164138301192 -0.116293649995 -498.015138245157 0.149000056035 -497.841246445767 0.173891799390 -498.423549188877 -0.582302743110 -498.433212080480 -0.009662891603 -498.436271533858 -0.003059453378 -498.436339083885 -0.000067550027 -498.436347779894 -0.000008696009 -498.436427181047 -0.000079401154 -498.436427271835 -0.000000090788 -498.436426995723 0.000000276112 -498.436427389951 -0.000000394228 -498.436427416847 -0.000000026896 -498.436427416955 -0.000000000108 -498.436427416997 -0.000000000042 -498.436427416996 0.000000000001 -498.436427417 17 4.966709358344e+02 -2.558000213041e+03 8.642322487063e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.45747593e-01 2.01920348e+00 2.43960767e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030179887 -0.022259017 -0.000046093 -0.001462926 0.005746658 0.000655485 0.040754203 -0.019763065 -0.000950679 -0.027798596 0.015957174 0.005182360 0.017206022 0.006089113 -0.005803912 0.000865636 0.008314131 0.001792426 0.003504206 0.010555079 -0.000892950 -0.006042858 -0.004136040 0.001403681 -0.003421637 -0.000940667 -0.007038344 0.001697651 -0.006485667 -0.003755367 0.000456350 -0.002097887 0.007638929 -0.000302801 -0.001619384 0.006667006 -0.006558452 0.002444628 -0.001570262 0.000013415 -0.001470462 -0.006904132 0.005205691 0.002292288 0.001365866 -0.000465975 -0.004146539 -0.002192723 0.000366998 0.007107135 -0.001022812 0.002606025 -0.000889832 0.005086829 -0.002237806 -0.004537337 0.001842041 0.005141933 0.000696105 -0.004112916 -0.001375929 0.005850897 0.001646483 0.003167350 0.005626559 0.001595938 0.001003269 -0.004709460 0.002192472 -0.002723352 0.000257596 -0.005213217 -0.004713715 0.001825218 0.004587525 0.001246048 -0.004827787 -0.001009598 0.004049137 0.005120564 -0.001144038 0.040754203 0.008590574 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -498.446863414031 -498.446904054870 -0.000040640839 -498.446903740060 0.000000314810 -498.446903999542 -0.000000259482 -498.446904371656 -0.000000372115 -498.446904667465 -0.000000295809 -498.446904671319 -0.000000003854 -498.446904671469 -0.000000000151 -498.446904671482 -0.000000000013 -498.446904671493 -0.000000000011 -498.446904671 10 4.959613560417e+02 -2.533138356130e+03 8.523485922291e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 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 O O O O O O O O O O O O O O O O O O O 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 -18.746779 -14.145349 -14.020550 -9.965087 -9.952553 -9.913513 -9.909684 -9.897408 -9.893344 -9.892627 -9.887763 -1.027652 -0.861953 -0.768993 -0.743722 -0.673473 -0.634228 -0.625704 -0.598858 -0.580948 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2.379683 2.120103 1.876853 2.120872 2.041411 2.348840 2.329122 2.302040 2.310966 2.838449 2.791335 2.817970 3.010784 3.071195 3.174155 2.740203 2.736205 2.968337 2.619043 2.708273 2.699393 2.674391 2.680970 2.676853 2.644551 2.639417 2.623278 2.668858 3.281946 2.696043 2.846684 2.900090 2.757208 3.365301 3.522463 3.681061 5.199092 57.421664 57.417810 57.399604 57.398364 57.396014 57.380834 57.383847 57.386559 80.088907 80.050943 105.844991 4.959613560417D+02 PT961.800S 2017-07-17T14:47:40.000+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 O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.273972 -0.035246 -0.004375 0.331038 0.241108 -0.521263 -0.525095 -0.731646 -0.718124 -0.724309 -0.726331 0.237600 0.236246 0.232020 0.232535 0.259042 0.209758 0.225372 0.257012 0.228749 0.218988 0.204728 0.239880 0.223604 0.222659 0.245117 0.214903 0.00000 -9.91351 -9.90968 -9.89741 -9.89334 -9.89263 -9.88776 -1.02765 -0.86195 -0.76899 -0.74372 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22.64726 22.64983 22.65382 22.67349 31.34674 31.54156 41.54673 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74678 -14.14535 -14.02055 -9.96509 -9.95255 -9.91351 -9.90968 -9.89741 -9.89334 -9.89263 -9.88776 -1.02765 -0.86195 -0.76899 -0.74372 -0.67347 -0.63423 -0.62570 -0.59886 -0.58095 -0.55360 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0.72030 0.65610 0.86869 0.89059 0.91569 0.07888 0.18540 0.18318 1.17426 0.81417 0.72029 0.64887 0.87925 0.88282 0.90920 0.13298 0.14735 0.17812 1.17424 0.81428 0.72602 0.70830 0.89086 0.93675 0.88783 0.18928 0.20756 0.17537 1.17423 0.81430 0.72519 0.70000 0.91706 0.93854 0.86025 0.21849 0.22321 0.13231 1.17426 0.81425 0.72756 0.69733 0.88331 0.92673 0.89577 0.17507 0.21955 0.19293 1.17426 0.81428 0.72660 0.69227 0.91124 0.93337 0.86131 0.21975 0.24318 0.13789 0.51431 0.26156 0.51224 0.26343 0.51356 0.26722 0.51253 0.26528 0.50641 0.23374 0.50844 0.28839 0.51001 0.26743 0.50634 0.23531 0.51179 0.26415 0.50879 0.28072 0.50979 0.29026 0.50859 0.25337 0.51073 0.26598 0.51283 0.26680 0.50805 0.24621 0.50989 0.28134 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 O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.287178 -0.029672 -0.033613 0.324341 0.231176 -0.487251 -0.487323 -0.710481 -0.703581 -0.706766 -0.714158 0.224129 0.224340 0.219222 0.222186 0.259855 0.203170 0.222561 0.258348 0.224057 0.210487 0.199949 0.238043 0.223290 0.220371 0.245732 0.208765 0.00000 3.83218055e-01 2.00821106e+00 8.06296607e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9740 5.1044 0.2049 5.2005 -65.1551 -76.6431 -66.1930 -3.8191 0.1931 -0.6594 4.1753 -7.3127 3.1374 -3.8191 0.1931 -0.6594 -1.9073 8.3894 0.9157 5.2352 3.7910 1.1768 -3.1600 -5.8195 1.9806 0.1994 -1379.0816 -567.8941 -418.1253 11.1193 -1.6629 -4.4672 -7.0916 -12.8908 -3.3378 -321.9167 -309.1798 -161.5110 -2.4621 -0.7894 6.5144 0 -498.4469047 2.253E-9 5.826E-5 3.1041974,-5.4367964,2.3325991,-2.8394229,0.143538,-0.4902445 C01 [X(C8H16N2O1)] 0.3832181 2.0082111 0.0806297 @ -0.000038128 0.000024386 -0.000047770 0.000202345 -0.000181211 0.000009980 -0.000085477 0.000152753 0.000081965 -0.000077694 0.000035241 -0.000100276 -0.000077075 -0.000229282 -0.000002570 -0.000105971 0.000087200 0.000062127 0.000118506 0.000089753 0.000006660 -0.000058522 -0.000065646 0.000052364 -0.000018094 -0.000012922 0.000040315 0.000081156 -0.000003630 -0.000046014 0.000006629 0.000012727 -0.000010374 0.000003647 -0.000024112 -0.000018749 -0.000024982 -0.000002811 0.000004873 -0.000026224 -0.000034817 -0.000015932 -0.000018761 -0.000016473 -0.000013585 0.000034929 -0.000003742 0.000005388 0.000006083 0.000022178 -0.000003141 0.000013540 -0.000010597 -0.000013174 0.000030687 -0.000003194 0.000006877 -0.000006426 0.000001695 -0.000003350 -0.000005190 0.000026062 0.000016236 0.000033331 0.000032007 -0.000007863 -0.000020746 0.000036980 -0.000009570 -0.000001418 0.000031313 0.000021028 0.000013138 -0.000012582 -0.000007823 -0.000002640 0.000008224 -0.000003889 0.000023355 0.000040501 -0.000003734 140.09839999999997 AuxInfo=1/0/N:10,11,8,9,7,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:9.2,11.1/rA:27O1NN2CCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000143133 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:10,11,8,9,7,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:9.2,11.1/rA:27O1NN2CCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13266.inp" -scrdir="/scratch/" chk=000143133-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000143133 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 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000284 0.000076 0.022478 0.008697 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.010585e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 686.3815103030 142 328 142 43 43 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 27 27 27 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 0 140.09839999999997 AuxInfo=1/0/N:10,11,8,9,7,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:9.2,11.1/rA:27O1NN2CCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.310859 0.000000 2.273673 1.312898 0.000000 2.415482 1.578961 2.588217 0.000000 3.665508 2.453781 1.514416 3.021618 0.000000 3.725312 2.559528 2.933137 1.544925 2.540176 0.000000 4.140332 2.845620 2.568864 2.550845 1.548437 1.536815 0.000000 2.780384 2.503812 3.642414 1.542117 4.238170 2.542774 3.879521 0.000000 2.946111 2.491113 3.481846 1.546882 3.930720 2.571177 3.232074 2.541430 0.000000 4.577725 3.551323 2.418519 4.300809 1.547962 3.889181 2.545017 5.644527 4.850563 0.000000 4.465158 3.359589 2.454894 3.882966 1.553903 3.185979 2.570690 4.702422 5.114616 2.531426 0.000000 4.077950 2.971629 3.234647 2.179976 2.802065 1.106479 2.179266 2.613913 3.498636 4.287697 2.865616 0.000000 4.549031 3.491851 3.978678 2.161123 3.507878 1.105962 2.188497 2.923451 2.683856 4.709501 4.156475 1.774176 0.000000 4.294819 3.120510 2.942104 2.813003 2.181403 2.181503 1.107282 4.300609 2.928244 2.644912 3.506776 3.097289 2.526164 0.000000 5.205477 3.898672 3.496464 3.511266 2.178215 2.183866 1.105520 4.694251 4.189997 2.898201 2.712792 2.517398 2.526803 1.777210 0.000000 2.483181 2.745137 4.011887 2.188802 4.903487 3.504052 4.703801 1.100526 2.741864 6.200026 5.462757 3.672476 3.882964 4.983394 5.616266 0.000000 3.829068 3.476288 4.564933 2.169309 4.924923 2.760607 4.254338 1.105605 2.827400 6.341144 5.361905 2.818221 2.717298 4.635419 4.917961 1.799680 0.000000 3.053527 2.737378 3.641843 2.197874 4.195951 2.810101 4.081984 1.104558 3.508719 5.687519 4.291850 2.443985 3.373031 4.735040 4.789225 1.787753 1.791123 0.000000 2.582806 2.653478 3.772082 2.182311 4.563490 3.516759 4.146129 2.791019 1.102455 5.398771 5.746654 4.333198 3.734473 3.827954 5.170080 2.537674 3.225081 3.774723 0.000000 3.417750 2.797277 3.435625 2.212226 3.669776 2.804490 2.923138 3.516114 1.104123 4.282223 5.051882 3.867842 2.917808 2.274969 3.846941 3.781753 3.822065 4.376833 1.790914 0.000000 3.908879 3.466254 4.466154 2.177583 4.729199 2.865246 3.753907 2.760202 1.104782 5.703892 5.812002 3.742442 2.543025 3.458428 4.539107 3.029847 2.594940 3.802203 1.794875 1.790989 0.000000 5.594950 4.481649 3.402846 4.999008 2.191149 4.277520 2.796641 6.345044 5.544463 1.105644 2.798128 4.610693 4.958316 2.920719 2.715523 7.014344 6.924335 6.358136 6.220946 4.915594 6.273740 0.000000 4.722680 3.893809 2.616182 4.939367 2.190241 4.703353 3.506329 6.159880 5.576375 1.103264 2.749682 4.969084 5.622754 3.688727 3.879903 6.616685 6.971829 6.086653 5.975362 5.085563 6.513696 1.797323 0.000000 4.505266 3.598016 2.686050 4.306607 2.197689 4.110723 2.797447 5.762144 4.497598 1.104357 3.502522 4.746715 4.814965 2.446170 3.312719 6.206852 6.437907 6.001847 4.968707 3.751761 5.372809 1.795297 1.785168 0.000000 4.381200 3.325734 2.805010 3.582485 2.217385 2.866295 2.809809 4.082931 4.996551 3.510469 1.104283 2.205846 3.804421 3.870167 2.969123 4.917089 4.670421 3.506167 5.637941 5.156711 5.575378 3.803486 3.785913 4.376582 0.000000 4.538810 3.655264 2.598896 4.524328 2.188785 4.108832 3.519272 5.242389 5.756463 2.788398 1.103400 3.778182 5.141792 4.342204 3.761018 5.856073 6.033873 4.738637 6.231204 5.709895 6.560124 3.189841 2.549824 3.783998 1.782933 0.000000 5.512625 4.346962 3.422892 4.687407 2.195427 3.704406 2.870904 5.560838 5.831110 2.747349 1.105429 3.371641 4.504308 3.774579 2.574392 6.404507 6.089224 5.170569 6.571653 5.654839 6.436360 2.556324 3.047337 3.784259 1.794162 1.793853 0.000000 C8H16N2O 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 0 140.09839999999997 AuxInfo=1/0/N:10,11,8,9,7,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:9.2,11.1/rA:27O1NN2CCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7221823 0.8631880 0.7755026 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= 4851 NPrTT= 24150 LenC2= 4715 LenP2D= 16611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.73D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -498.061009826166 -498.162690087557 -0.101680261391 -497.955465909553 0.207224178004 -497.826264609064 0.129201300488 -498.438109062378 -0.611844453313 -498.445400468771 -0.007291406393 -498.446598729831 -0.001198261060 -498.446671489468 -0.000072759637 -498.446672427342 -0.000000937874 -498.446892348671 -0.000219921329 -498.446887341113 0.000005007558 -498.446892814576 -0.000005473462 -498.446892880110 -0.000000065534 -498.446892897077 -0.000000016968 -498.446892899969 -0.000000002891 -498.446892900300 -0.000000000332 -498.446892900307 -0.000000000007 -498.446892900314 -0.000000000007 -498.446892900 18 4.959613967539e+02 -2.533138471464e+03 8.523486715071e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016690. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.07D-15 1.19D-09 XBig12= 2.88D+02 1.38D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.07D-15 1.19D-09 XBig12= 4.56D+02 6.03D+00. 81 vectors produced by pass 2 Test12= 5.07D-15 1.19D-09 XBig12= 3.96D-01 7.29D-02. 81 vectors produced by pass 3 Test12= 5.07D-15 1.19D-09 XBig12= 9.64D-05 1.04D-03. 37 vectors produced by pass 4 Test12= 5.07D-15 1.19D-09 XBig12= 5.65D-09 1.37D-05. 3 vectors produced by pass 5 Test12= 5.07D-15 1.19D-09 XBig12= 4.99D-13 6.35D-08. 1 vectors produced by pass 6 Test12= 5.07D-15 1.19D-09 XBig12= 1.86D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 365 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.066 4.673 97.327 -0.009 -0.181 87.980 261.235 36.027 180.829 -1.686 -0.252 138.529 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1100.500S 2017-07-17T14:52:22.000+02:00 -18.74678 -14.14534 -14.02054 -9.96509 -9.95255 -9.91351 -9.90969 -9.89740 -9.89335 -9.89262 -9.88776 -1.02765 -0.86195 -0.76899 -0.74372 -0.67347 -0.63423 -0.62570 -0.59886 -0.58095 -0.55360 -0.45961 -0.45074 -0.43175 -0.42466 -0.41441 -0.39852 -0.38939 -0.37502 -0.36402 -0.35729 -0.35290 -0.34054 -0.33906 -0.33424 -0.32581 -0.30902 -0.30232 -0.29597 -0.29324 -0.21864 -0.20043 -0.19700 -0.07550 0.05581 0.06614 0.07994 0.09422 0.09597 0.10359 0.10896 0.11175 0.12234 0.12782 0.13100 0.14813 0.15091 0.16286 0.16653 0.17362 0.17837 0.18084 0.19118 0.19797 0.19971 0.21083 0.21598 0.22397 0.22598 0.23954 0.25488 0.25990 0.27083 0.28317 0.30560 0.31042 0.31590 0.32338 0.33835 0.35696 0.36338 0.36853 0.38814 0.39179 0.39676 0.40994 0.41603 0.44759 0.45947 0.48184 0.50000 0.52912 0.54025 0.56649 0.60080 0.60933 0.63551 0.67353 0.71235 0.75553 0.76197 0.78756 0.79879 0.83251 0.87843 0.91005 0.91812 0.94168 0.96199 0.97596 1.00142 1.01802 1.05098 1.07994 1.09623 1.10436 1.11702 1.12730 1.13338 1.14080 1.16324 1.17730 1.22854 1.25196 1.27008 1.28135 1.31008 1.38630 1.45919 1.48973 1.70714 22.45620 22.52159 22.61015 22.61925 22.64726 22.64983 22.65382 22.67349 31.34675 31.54156 41.54674 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 O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.287185 -0.029679 -0.033618 0.324425 0.231253 -0.487167 -0.487422 -0.710478 -0.703703 -0.706759 -0.714168 0.224107 0.224320 0.219255 0.222198 0.259844 0.203177 0.222559 0.258353 0.224083 0.210493 0.199946 0.238049 0.223285 0.220360 0.245725 0.208750 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.287185 -0.029679 -0.033618 0.324425 0.231253 -0.038740 -0.045969 -0.024899 -0.010774 -0.045479 -0.039333 0.00000 -3.40580887e-01 -2.01666599e+00 -5.95376492e-02 1.31065725e+02 4.67323606e+00 9.73271117e+01 -8.61229164e-03 -1.80720528e-01 8.79800624e+01 -3.6614 -0.0008 0.0004 0.0005 7.1734 17.9299 49.0726 103.8372 180.2197 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.5432 103.8357 180.2160 185.8480 211.1090 224.6060 231.0647 266.8109 274.9902 304.2783 328.6599 340.2538 373.3559 379.4409 441.9835 469.3853 480.4423 509.1028 585.4432 628.5065 640.3069 749.3814 789.8714 891.3080 906.3067 929.0073 933.6333 940.9087 964.8614 970.9078 997.6632 1022.9773 1050.8712 1093.9092 1122.3695 1155.2761 1204.1477 1216.2522 1232.7733 1251.5554 1257.5505 1267.3929 1336.1422 1348.5628 1369.5410 1370.5134 1386.0419 1389.3263 1399.8541 1446.1970 1448.8476 1463.1388 1466.6932 1467.9801 1469.3488 1473.6227 1477.4637 1488.6122 1493.9341 2983.6866 2985.6263 2989.4428 2990.9643 2991.5509 2996.0521 3043.8253 3054.2022 3080.7128 3082.2975 3085.5097 3088.6610 3094.2520 3099.2951 3106.3304 3120.6996 3.0382 3.8466 1.0774 1.1241 1.6868 1.2361 1.1188 2.6330 2.5147 2.4397 3.0671 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