Gaussian 09 GINC-KIMIK2023 CBGUSER 000149333 EM64L-G09RevD.01 30-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 250.14609999999988 0 1 AuxInfo=1/0/N:19,11,12,13,18,9,15,17,10,16,14,8,6,5,7,2,3,4,1/E:(2,3,4)(17,18)/CRV:8.3,9.3,10.3,11.3,13.2,16.1,17.1,18.1/rA:38OO1O1O1NN2NCCC3CCCC3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;;s6s9;s8;s8;s8;s1s2s8;s1s9;s5s7s10;s5s6;s5;s17;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16540.inp" -scrdir="/scratch/" chk=000149333.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 000149333 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 5 5 5 6 6 7 8 8 8 8 9 9 9 9 10 11 11 11 12 12 12 13 13 13 15 15 17 18 18 18 19 19 19 14 15 14 7 7 16 17 18 10 17 16 11 12 13 14 10 15 20 21 16 22 23 24 25 26 27 28 29 30 31 32 19 33 34 35 36 37 38 1.3666 1.4313 1.2252 1.2647 1.2646 1.3665 1.3672 1.446 1.3577 1.3146 1.3998 1.5345 1.5374 1.5345 1.5322 1.5021 1.5259 1.0981 1.0943 1.3566 1.0961 1.0958 1.096 1.0962 1.0958 1.0962 1.0959 1.0955 1.096 1.0961 1.0966 1.4773 1.0931 1.093 1.0915 1.0944 1.0944 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 14 16 16 17 10 3 3 4 11 11 11 12 12 13 10 10 10 15 15 20 6 6 9 8 8 8 22 22 23 8 8 8 25 25 26 8 8 8 28 28 29 1 1 2 1 1 1 9 9 31 5 5 7 5 5 6 5 5 5 33 33 34 17 17 17 36 36 37 1 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 17 18 18 17 4 16 16 12 13 14 13 14 14 15 20 21 20 21 21 9 16 16 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 2 8 8 9 31 32 31 32 32 7 10 10 6 19 19 33 34 35 34 35 35 36 37 38 37 38 38 115.6945 107.4424 126.531 126.0266 103.6651 120.4299 119.7783 119.7918 108.9576 110.4279 109.5002 108.933 109.4845 109.5192 112.8118 107.5202 111.0585 108.6435 110.2976 106.2241 119.1218 113.2408 127.6373 111.0513 111.226 111.6305 108.0001 107.2175 107.5212 111.2411 111.2982 111.255 107.7582 107.3465 107.7535 111.6057 111.2549 111.0404 107.5514 107.1662 108.028 125.0594 110.4956 124.445 109.7491 109.0547 109.2605 109.2404 110.4029 109.1101 123.4862 103.8506 132.6632 111.8011 122.2639 125.9349 108.9492 108.9442 110.673 112.1748 108.0497 108.0541 111.137 111.1548 110.2694 109.1458 107.4831 107.512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 17 17 18 18 16 16 18 18 16 16 16 17 17 17 17 17 10 10 3 3 4 4 12 12 12 13 13 13 14 14 14 11 11 11 13 13 13 14 14 14 11 11 11 12 12 12 14 14 14 11 11 12 12 13 13 15 15 20 20 21 21 10 10 10 20 20 20 21 21 21 6 6 9 9 5 5 5 6 6 6 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 17 17 17 17 17 17 14 14 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 10 10 17 17 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 2 8 9 31 32 7 10 7 10 6 19 6 19 33 34 35 33 34 35 9 16 5 19 5 10 5 10 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 2 1 2 1 2 6 16 6 16 6 16 1 31 32 1 31 32 1 31 32 5 7 5 7 36 37 38 36 37 38 0.0082 -179.9588 179.995 60.363 -58.819 179.8887 -0.0078 -0.0851 -179.9816 -0.0213 -179.9631 179.9527 0.0109 -61.2975 61.3697 -179.9627 118.7334 -118.5994 0.0682 -179.9526 -0.0466 0.0403 179.9794 -179.8771 -0.0138 0.1183 179.9816 -63.5802 56.7317 176.8277 176.814 -62.8741 57.2219 56.1412 176.4531 -63.4509 59.9594 -60.2229 179.5913 -179.5111 60.3066 -59.8792 -59.7717 -179.9541 59.8601 -57.4919 62.6455 -176.9952 -177.1126 -56.9751 63.3841 63.1695 -176.693 -56.3337 60.0038 -119.9635 179.4013 -0.566 -61.2198 118.8129 -90.1102 89.9988 29.6554 -150.2355 145.4728 -34.4181 61.6736 -178.8081 -58.8223 -57.4422 62.0761 -177.9381 -173.4935 -53.9752 66.0106 0.0342 -179.8484 179.9306 0.048 -60.8978 60.8812 -179.9845 119.169 -119.0519 0.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 228 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10296 LenP2D= 32837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.25D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00273 0.00310 0.00320 0.00414 0.00471 0.00609 0.01069 0.01267 0.01644 0.01655 0.01748 0.01805 0.01934 0.02135 0.02291 0.04081 0.04438 0.04546 0.04682 0.05175 0.05425 0.05440 0.05466 0.05481 0.05498 0.05529 0.05562 0.05581 0.05679 0.05688 0.07184 0.07437 0.07697 0.07735 0.09453 0.10088 0.11175 0.13026 0.13580 0.14812 0.14952 0.15518 0.15955 0.15989 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16012 0.16065 0.16079 0.16205 0.16326 0.21132 0.22257 0.23888 0.24616 0.24959 0.24996 0.25000 0.25030 0.25242 0.25550 0.25935 0.28109 0.28772 0.28875 0.28952 0.29522 0.29939 0.32417 0.33876 0.34044 0.34100 0.34112 0.34113 0.34122 0.34129 0.34143 0.34151 0.34166 0.34182 0.34225 0.34273 0.34306 0.34370 0.34395 0.34463 0.34739 0.35060 0.35315 0.37115 0.39090 0.41536 0.45943 0.47158 0.50314 0.51247 0.54324 0.56789 0.67513 0.75167 0.78184 0.91460 RFO step: Lambda=-2.02592993D-07. 1 2 3 0.00182266 0.00000283 0.00000000 0.00000256 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.64456 2.81337 2.36767 2.45804 2.46333 2.67318 2.62303 2.78989 2.62237 2.57981 2.69288 2.94392 2.92240 2.94049 2.91070 2.83938 2.90464 2.08468 2.08871 2.67913 2.08908 2.08961 2.08470 2.08550 2.08886 2.08636 2.08473 2.08976 2.08972 2.08787 2.08435 2.82686 2.07956 2.07953 2.07984 2.08969 2.08951 2.07908 2.03337 1.84875 2.23973 2.19468 1.86477 2.15126 2.05225 2.07966 1.92534 1.91048 1.89085 1.92899 1.90047 1.90719 1.98444 1.87873 1.92122 1.90927 1.86670 1.90249 2.12183 1.89651 2.26484 1.94021 1.90891 1.93626 1.88494 1.89551 1.89679 1.94025 1.91300 1.94123 1.89688 1.87575 1.89546 1.93494 1.90883 1.93927 1.89991 1.89486 1.88494 2.13339 1.93647 2.21326 1.86209 1.89991 1.91242 1.93691 1.95949 1.89218 2.16120 1.86800 2.25311 1.94673 2.17366 2.16280 1.93017 1.93235 1.88832 1.88302 1.91410 1.91602 1.95951 1.95971 1.88083 1.88131 1.88941 1.89091 -0.00402 -3.13393 -3.11286 1.07900 -0.98756 3.09895 -0.00134 -0.04998 3.13292 -0.00219 3.13912 -3.13669 0.00462 -1.00040 1.08581 -3.09706 2.13250 -2.06448 0.03584 3.13577 -0.00560 0.00488 -3.13643 3.13577 -0.05672 -0.01118 3.07952 -1.02859 1.05130 -3.13977 3.12838 -1.07492 1.01719 1.05014 3.13003 -1.06105 1.04352 -1.05387 3.13306 -3.12442 1.06137 -1.03489 -1.02934 -3.12673 1.06019 -1.02421 1.07089 -3.13304 3.13495 -1.05313 1.02612 1.04391 3.13901 -1.06492 1.11197 -2.01728 -3.07687 0.07707 -0.96835 2.18558 -1.86212 1.27920 0.25569 -2.88617 2.32723 -0.81464 1.09419 -3.12173 -1.00106 -1.00650 1.06076 -3.10174 -3.06459 -0.99732 1.12336 0.00432 -3.09306 -3.13702 0.04878 -1.06670 1.05641 3.13743 2.07458 -2.08550 -0.00448 0.00003 -0.00008 0.00002 -0.00002 -0.00004 -0.00015 -0.00007 -0.00002 -0.00001 -0.00010 -0.00011 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00001 -0.00001 -0.00011 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00005 -0.00001 -0.00002 -0.00002 -0.00004 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00006 -0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00002 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00006 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 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-0.00095 0.00032 0.00058 -0.00010 0.00016 -0.00123 -0.00127 -0.00115 -0.00138 -0.00142 -0.00130 2.64447 2.81304 2.36776 2.45803 2.46330 2.67316 2.62309 2.78983 2.62246 2.57972 2.69299 2.94406 2.92241 2.94036 2.91077 2.83933 2.90469 2.08465 2.08870 2.67906 2.08905 2.08960 2.08470 2.08546 2.08886 2.08635 2.08468 2.08975 2.08971 2.08789 2.08439 2.82690 2.07947 2.07965 2.07980 2.08970 2.08948 2.07907 2.03344 1.84871 2.23976 2.19468 1.86482 2.15140 2.05217 2.07959 1.92529 1.91044 1.89046 1.92909 1.90039 1.90764 1.98434 1.87882 1.92115 1.90934 1.86655 1.90266 2.12194 1.89644 2.26481 1.94015 1.90888 1.93622 1.88496 1.89566 1.89676 1.94020 1.91305 1.94117 1.89693 1.87580 1.89542 1.93495 1.90883 1.93925 1.89992 1.89492 1.88489 2.13329 1.93667 2.21316 1.86219 1.90006 1.91250 1.93689 1.95937 1.89202 2.16112 1.86807 2.25311 1.94672 2.17364 2.16282 1.93010 1.93244 1.88835 1.88290 1.91425 1.91593 1.95953 1.95969 1.88084 1.88128 1.88933 1.89101 -0.00364 -3.13339 -3.11406 1.07770 -0.98880 3.09822 -0.00182 -0.05119 3.13194 -0.00169 3.13948 -3.13573 0.00545 -0.99499 1.09109 -3.09181 2.13733 -2.05978 0.04051 3.13613 -0.00562 0.00458 -3.13660 3.13547 -0.05731 -0.01213 3.07828 -1.02861 1.05124 -3.13991 3.12829 -1.07505 1.01699 1.04976 3.12961 -1.06154 1.04360 -1.05385 3.13314 -3.12437 1.06136 -1.03483 -1.02871 -3.12617 1.06082 -1.02443 1.07069 -3.13332 3.13475 -1.05331 1.02586 1.04345 3.13857 -1.06544 1.11438 -2.01470 -3.07479 0.07931 -0.96592 2.18818 -1.86283 1.27896 0.25507 -2.88633 2.32683 -0.81457 1.09357 -3.12212 -1.00176 -1.00721 1.06028 -3.10254 -3.06545 -0.99796 1.12241 0.00464 -3.09248 -3.13713 0.04894 -1.06793 1.05514 3.13628 2.07320 -2.08692 -0.00578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000024 0.009085 0.001823 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.205491e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 5 5 5 6 6 7 8 8 8 8 9 9 9 9 10 11 11 11 12 12 12 13 13 13 15 15 17 18 18 18 19 19 19 14 15 14 7 7 16 17 18 10 17 16 11 12 13 14 10 15 20 21 16 22 23 24 25 26 27 28 29 30 31 32 19 33 34 35 36 37 38 1.3994 1.4888 1.2529 1.3007 1.3035 1.4146 1.388 1.4763 1.3877 1.3652 1.425 1.5579 1.5465 1.556 1.5403 1.5025 1.5371 1.1032 1.1053 1.4177 1.1055 1.1058 1.1032 1.1036 1.1054 1.1041 1.1032 1.1059 1.1058 1.1049 1.103 1.4959 1.1005 1.1004 1.1006 1.1058 1.1057 1.1002 -DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 14 16 16 17 10 3 3 4 11 11 11 12 12 13 10 10 10 15 15 20 6 6 9 8 8 8 22 22 23 8 8 8 25 25 26 8 8 8 28 28 29 1 1 2 1 1 1 9 9 31 5 5 7 5 5 6 5 5 5 33 33 34 17 17 17 36 36 37 1 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 17 18 18 17 4 16 16 12 13 14 13 14 14 15 20 21 20 21 21 9 16 16 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 2 8 8 9 31 32 31 32 32 7 10 10 6 19 19 33 34 35 34 35 35 36 37 38 37 38 38 116.5035 105.9254 128.327 125.7461 106.8437 123.2582 117.5853 119.1557 110.3139 109.4627 108.3376 110.5228 108.8888 109.2739 113.6998 107.6432 110.0775 109.3932 106.9541 109.0046 121.5721 108.6621 129.7658 111.1657 109.3723 110.9397 107.9993 108.6048 108.6779 111.1679 109.607 111.2245 108.683 107.4724 108.602 110.8642 109.3678 111.1122 108.8566 108.5673 107.999 122.2343 110.9516 126.8103 106.69 108.8568 109.5738 110.977 112.2705 108.414 123.8275 107.0285 129.0939 111.5392 124.5415 123.9192 110.5905 110.7155 108.1928 107.889 109.6698 109.78 112.2717 112.2832 107.7637 107.7911 108.2552 108.341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 14 14 14 17 17 18 18 16 16 18 18 16 16 16 17 17 17 17 17 10 10 3 3 4 4 12 12 12 13 13 13 14 14 14 11 11 11 13 13 13 14 14 14 11 11 11 12 12 12 14 14 14 11 11 12 12 13 13 15 15 20 20 21 21 10 10 10 20 20 20 21 21 21 6 6 9 9 5 5 5 6 6 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 17 17 17 17 17 14 14 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 10 10 17 17 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 2 8 9 31 32 7 10 7 10 6 19 6 19 33 34 35 33 34 35 9 16 5 19 5 10 5 10 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 2 1 2 1 2 6 16 6 16 6 16 1 31 32 1 31 32 1 31 32 5 7 5 7 36 37 38 36 37 -0.2305 -179.561 -178.3539 61.8223 -56.5832 177.5566 -0.0769 -2.8637 179.5028 -0.1255 179.8585 -179.7192 0.2647 -57.3188 62.2121 -177.4483 122.1833 -118.2859 2.0537 179.6662 -0.3211 0.2798 -179.7043 179.6664 -3.2495 -0.6405 176.4436 -58.9336 60.2353 -179.8956 179.2429 -61.5882 58.2809 60.1684 179.3374 -60.7935 59.7893 -60.3824 179.5109 -179.0164 60.8119 -59.2947 -58.977 -179.1487 60.7447 -58.6828 61.3577 -179.5098 179.6193 -60.3402 58.7923 59.8114 179.8519 -61.0156 63.711 -115.5817 -176.2917 4.4156 -55.4825 125.2248 -106.6919 73.2925 14.65 -165.3656 133.3404 -46.6753 62.6923 -178.8622 -57.3563 -57.6682 60.7773 -177.7168 -175.5879 -57.1424 64.3635 0.2478 -177.2191 -179.7382 2.7949 -61.1175 60.5276 179.7615 118.8646 -119.4904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.14609999999988 AuxInfo=1/0/N:19,11,12,13,18,9,15,17,10,16,14,8,6,5,7,2,3,4,1/E:(2,3,4)(17,18)/CRV:8.3,9.3,10.3,11.3,13.2,16.1,17.1,18.1/rA:38OO1O1O1NN2NCCC3CCCC3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;;s6s9;s8;s8;s8;s1s2s8;s1s9;s5s7s10;s5s6;s5;s17;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.300430 0.000000 4.713624 5.679866 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13230 0.85932 0.94627 0.88513 1.06736 1.17925 1.21203 0.21529 0.34967 0.38893 1.13248 0.85920 0.97489 0.84018 1.22401 1.11394 1.06221 0.40695 0.23398 0.35903 1.13269 0.85888 0.98542 0.92694 1.20698 0.96706 1.14128 0.38389 0.22707 0.37388 1.13267 0.85890 0.98273 0.92830 0.95766 1.37338 0.99287 0.25726 0.42772 0.30048 1.15912 0.83099 0.83584 0.65213 1.05696 0.98615 1.08378 0.20568 0.05845 0.27470 1.15976 0.83019 0.89397 0.74459 1.02323 0.95066 0.97311 0.23738 -0.04891 0.24487 1.15950 0.83057 0.89450 0.57603 0.98655 0.99831 0.98959 0.16992 0.14416 0.21288 1.17432 0.81394 0.72890 0.49452 0.86624 0.85351 0.87596 0.00867 0.03918 -0.01521 1.17417 0.81414 0.72322 0.67120 0.88801 0.92325 0.90582 0.11520 0.15549 0.17323 1.17429 0.81388 0.76584 0.35105 0.87346 0.89365 0.84597 0.09357 -0.08748 0.14989 1.17423 0.81426 0.72616 0.69695 0.93154 0.91664 0.87305 0.22971 0.21929 0.13939 1.17423 0.81426 0.72554 0.69466 0.87852 0.92760 0.91276 0.16640 0.19947 0.21246 1.17423 0.81425 0.72584 0.69973 0.91818 0.88935 0.91371 0.20348 0.18389 0.20763 1.17458 0.81383 0.80483 0.23385 0.80479 0.91466 0.74407 0.09059 0.05292 0.14608 1.17432 0.81417 0.74885 0.59257 0.84400 0.80835 0.96762 0.06801 0.07050 0.17261 1.17404 0.81401 0.75436 0.21426 0.93839 0.79134 0.94826 0.09024 -0.03738 0.13835 1.17433 0.81410 0.78138 0.24423 0.83030 0.92434 0.82899 0.13936 -0.06413 0.16045 1.17418 0.81434 0.73814 0.70012 0.85583 0.96766 0.89897 0.13375 0.18732 0.16884 1.17410 0.81432 0.72463 0.69528 0.95234 0.87506 0.94637 0.24119 0.15355 0.22157 0.51113 0.24963 0.50976 0.24321 0.51479 0.26788 0.51405 0.27042 0.51225 0.24103 0.51319 0.25981 0.51471 0.27789 0.51326 0.26052 0.51240 0.23785 0.51415 0.26879 0.51506 0.26934 0.51762 0.24563 0.51597 0.24334 0.51137 0.22495 0.51148 0.22578 0.51686 0.23992 0.51011 0.24422 0.51029 0.24442 0.50664 0.21389 1.7951 -6.2385 0.4343 6.5062 -114.5933 -116.1509 -112.3080 -10.8003 -1.0138 10.1601 -0.2426 -1.8002 2.0428 -10.8003 -1.0138 10.1601 32.9020 -34.5097 2.7752 20.0051 -83.5856 23.8358 11.6145 12.6199 12.3908 4.0240 -5723.3031 -1732.9649 -664.3243 -101.2058 17.0612 -76.1029 0.9801 -6.7982 -4.5413 -1308.2392 -1082.4291 -399.7769 86.3791 -9.5301 -13.6313 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.14609999999988 AuxInfo=1/0/N:19,11,12,13,18,9,15,17,10,16,14,8,6,5,7,2,3,4,1/E:(2,3,4)(17,18)/CRV:8.3,9.3,10.3,11.3,13.2,16.1,17.1,18.1/rA:38OO1O1O1NN2NCCC3CCCC3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;;s6s9;s8;s8;s8;s1s2s8;s1s9;s5s7s10;s5s6;s5;s17;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323510 0.000000 4.353223 5.154701 0.000000 5.712309 6.666411 2.291477 0.000000 4.695066 6.425897 3.652781 2.847836 0.000000 3.411788 5.620055 4.256180 4.600398 2.276357 0.000000 4.560150 5.667835 1.300738 1.303539 2.505211 3.670982 0.000000 2.423308 2.500969 6.470224 7.508681 6.317538 5.148679 6.545776 0.000000 2.427633 4.246396 2.992002 4.569532 3.753522 2.523226 3.278263 4.831493 0.000000 2.953614 4.925531 2.922529 3.705888 2.277198 1.387699 2.566825 5.093053 1.502533 0.000000 2.930500 3.494069 7.278610 8.461166 6.968801 5.350624 7.388096 1.557855 5.072462 5.502028 0.000000 3.758166 2.830820 7.472118 8.491981 7.582168 6.628061 7.622191 1.546469 6.179985 6.483384 2.547789 0.000000 2.866080 3.567798 6.406213 6.978432 5.464851 4.549435 6.171108 1.556039 4.968024 4.756556 2.542350 2.549523 0.000000 1.399442 1.252919 5.175638 6.508900 5.746994 4.694829 5.463616 1.540274 3.734827 4.249133 2.511815 2.511226 2.525062 0.000000 1.488769 2.745653 3.197868 4.972273 4.537023 3.526964 3.725655 3.809585 1.537068 2.544948 4.297101 4.966947 4.261686 2.456493 0.000000 3.893312 5.495193 2.332219 2.353684 1.414585 2.279199 1.425013 5.855671 2.644377 1.417733 6.534860 7.104034 5.328679 4.984065 3.383866 0.000000 4.412328 6.446936 4.551602 4.185773 1.388050 1.365179 3.611351 5.895148 3.646349 2.210725 6.286232 7.282527 4.992755 5.553175 4.549610 2.237243 0.000000 5.993090 7.508379 4.418222 2.797293 1.476344 3.696394 3.124088 7.407814 5.161528 3.722308 8.192685 8.546956 6.401650 6.905886 5.841379 2.602095 2.549624 0.000000 5.521434 7.576375 6.019189 5.378863 2.553251 2.525994 5.002410 6.609698 5.015558 3.656902 6.875947 7.967525 5.493754 6.569909 5.892475 3.688958 1.495913 3.098901 0.000000 2.638642 4.648119 4.068130 5.558746 4.347125 2.582489 4.292160 4.871271 1.103163 2.116444 4.766059 6.300756 5.082098 3.978122 2.169243 3.469557 3.897614 5.811510 5.079029 0.000000 3.374610 4.848487 2.589813 4.423257 4.167115 3.311301 3.156649 5.797490 1.105295 2.149307 6.056860 7.064699 6.008099 4.565210 2.138944 2.913825 4.291012 5.468004 5.704979 1.797992 0.000000 3.324120 3.445131 7.599982 9.015507 7.732905 6.062640 7.883718 2.211940 5.368860 6.056512 1.105491 2.800452 3.516803 2.768079 4.472212 7.141982 7.107802 9.007371 7.800929 5.020192 6.241975 0.000000 3.933266 4.431145 8.245064 9.269998 7.599263 5.998394 8.254433 2.189170 6.046010 6.330357 1.105774 2.783615 2.784426 3.475686 5.350154 7.327298 6.821512 8.751530 7.203091 5.694891 7.066039 1.788944 0.000000 2.620654 3.888993 6.874541 8.041039 6.346168 4.516015 6.925605 2.207331 4.395065 4.795233 1.103178 3.514040 2.779979 2.768865 3.923847 5.949911 5.540395 7.644472 6.113926 3.934203 5.407798 1.793678 1.794730 0.000000 4.078373 2.742605 7.777418 9.033596 8.292365 7.230207 8.096746 2.200470 6.436588 6.968836 2.803515 1.103598 3.519147 2.758307 5.121716 7.666847 8.012923 9.328430 8.791929 6.514882 7.233251 2.602720 3.146369 3.818420 0.000000 4.587202 3.926369 8.417346 9.298244 8.168796 7.167837 8.465828 2.181898 7.006657 7.204721 2.785301 1.105377 2.791743 3.475620 5.904944 7.842185 7.754726 9.086058 8.257651 7.037097 7.951964 3.140903 2.563363 3.797959 1.794806 0.000000 4.052675 2.817394 7.228832 8.105528 7.466641 6.840100 7.356564 2.201527 6.386516 6.579859 3.519340 1.104053 2.803509 2.773819 5.109007 6.989698 7.352181 8.294638 8.085185 6.686303 7.212636 3.818913 3.801387 4.376023 1.780034 1.794264 0.000000 2.542575 3.950784 5.928957 6.443323 4.625610 3.518972 5.591910 2.204778 4.268100 3.905278 2.781578 3.514518 1.103192 2.776312 3.878831 4.575472 3.997187 5.662173 4.489067 4.310642 5.347375 3.801389 3.134193 2.562879 4.373637 3.803911 3.817621 0.000000 3.883749 4.490754 7.477796 7.925177 6.232635 5.286149 7.173709 2.187573 5.956032 5.685878 2.781979 2.786848 1.105852 3.485222 5.320461 6.262787 5.636860 7.083559 5.881127 5.962158 7.022314 3.800822 2.565894 3.127059 3.805167 2.572169 3.145729 1.796812 0.000000 3.229518 3.574782 6.101418 6.469781 5.253435 4.808397 5.809552 2.209911 5.202261 4.851828 3.517087 2.801092 1.105831 2.791021 4.417468 5.136249 5.040453 6.008830 5.604582 5.533209 6.164733 4.384299 3.801951 3.802137 3.816401 3.147556 2.601277 1.793544 1.789278 0.000000 2.121413 2.739011 3.819865 5.832971 5.586878 4.450409 4.582594 4.150655 2.190706 3.497031 4.439505 5.160535 4.927618 2.743664 1.104853 4.381137 5.565698 6.899017 6.891108 2.526626 2.466402 4.337858 5.540782 4.142604 5.077760 6.137188 5.392002 4.660225 5.941948 5.170930 0.000000 2.129154 2.680366 2.542908 4.308366 4.416177 3.974856 3.166067 4.144926 2.205491 2.822811 4.954195 5.102799 4.480457 2.716467 1.102992 3.187431 4.740718 5.544259 6.140537 3.104196 2.532259 5.165815 5.974152 4.735651 5.299901 6.098733 5.004887 4.226889 5.583276 4.360475 1.790861 0.000000 6.021838 7.239413 4.384907 2.594620 2.129161 4.304281 3.132977 7.251893 5.495955 4.150737 8.217940 8.238144 6.232270 6.747967 5.905459 2.927302 3.273872 1.100454 3.871124 6.261409 5.820051 9.028892 8.771176 7.805975 9.038297 8.790258 7.853692 5.654783 6.924595 5.664195 6.970014 5.434733 0.000000 6.695579 8.192903 4.426851 2.586249 2.130707 4.297517 3.160773 8.305029 5.523431 4.168663 9.062917 9.461030 7.391972 7.672038 6.330797 2.957898 3.254406 1.100441 3.829410 6.203424 5.622310 9.820811 9.680963 8.472386 10.187348 10.056863 9.199677 6.635204 8.120131 7.006629 7.328001 5.999843 1.779307 0.000000 6.516829 8.144935 5.456021 3.894966 2.098939 3.962509 4.176736 7.724906 5.834463 4.339779 8.426894 8.878940 6.568039 7.422068 6.556844 3.452255 2.632395 1.100605 2.596688 6.341593 6.248908 9.320387 8.867551 7.850215 9.731515 9.300834 8.674934 5.789097 7.103932 6.232912 7.632656 6.366091 1.799357 1.800564 0.000000 5.786016 7.656370 6.440450 5.600208 2.919798 3.258092 5.363945 6.538103 5.656556 4.278374 6.948038 7.770721 5.244247 6.654536 6.312142 4.144706 2.171282 3.131785 1.105817 5.808218 6.410341 7.945960 7.171843 6.318798 8.683940 7.976288 7.803523 4.358881 5.516536 5.229549 7.356046 6.450820 3.662456 4.029642 2.445475 0.000000 6.476133 8.546515 6.430794 5.560317 2.916325 3.261542 5.346067 7.693056 5.664758 4.282994 7.939642 9.057748 6.593086 7.581196 6.691215 4.144758 2.171353 3.127634 1.105724 5.735633 6.204477 8.840139 8.277512 7.138892 9.870861 9.361639 9.153448 5.589511 6.979912 6.667127 7.673288 6.907135 4.061194 3.600545 2.470446 1.786800 0.000000 5.464844 7.626246 6.598982 6.258641 3.414383 2.594779 5.717728 6.423009 5.092103 3.933139 6.448267 7.830534 5.375782 6.524489 5.981721 4.324473 2.110081 4.161754 1.100202 4.921575 5.866418 7.367730 6.695220 5.609300 8.623182 8.042805 8.093965 4.324014 5.655432 5.696774 6.898127 6.409020 4.911014 4.869177 3.696103 1.787592 1.788484 0.000000 0.5491893 0.2157263 0.1843756 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= 222 222 222 222 222 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10295 LenP2D= 32718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.44D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -931.993299860974 -932.075366568514 -0.082066707540 -929.608249946931 2.467116621583 -932.294736580154 -2.686486633223 -932.172103404883 0.122633175271 -932.465905750762 -0.293802345879 -932.447966113447 0.017939637315 -932.483980388565 -0.036014275118 -932.560197690840 -0.076217302275 -932.560613720279 -0.000416029439 -932.560847383700 -0.000233663422 -932.560882671480 -0.000035287780 -932.560884274701 -0.000001603221 -932.560974494290 -0.000090219589 -932.560913573121 0.000060921169 -932.560976847298 -0.000063274177 -932.560980898940 -0.000004051642 -932.560981519411 -0.000000620471 -932.560981546412 -0.000000027001 -932.560981566020 -0.000000019608 -932.560981568065 -0.000000002045 -932.560981568219 -0.000000000154 -932.560981568226 -0.000000000006 -932.560981568 23 9.298456778919e+02 -5.230571357477e+03 1.842291627616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.06228842e-01 -2.45442884e+00 1.70870099e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002342874 -0.018958721 0.006302824 -0.002726707 0.040446546 -0.012086021 -0.023715437 0.033670747 0.019530968 0.035900707 -0.011801385 -0.028816495 0.022350094 -0.027001008 -0.019237815 -0.022763593 0.002031009 0.020218065 -0.005118417 0.002435341 0.004428101 -0.008825345 -0.004255854 -0.003717879 0.000235851 -0.008369902 0.006536645 -0.056286014 0.051845092 0.049501855 0.003773288 -0.001486041 0.009437514 -0.001190610 0.005782964 -0.002247360 0.009667523 -0.003779117 -0.000653291 -0.016595190 -0.038099665 0.000016163 0.018999916 0.021868006 0.005532370 0.013250521 0.002790448 -0.011961276 0.021104118 -0.037285014 -0.018582577 0.007641316 -0.007328230 -0.006288654 -0.002913282 -0.007173400 0.002077884 -0.002916390 -0.003630657 0.002935202 0.001433300 0.006809155 -0.004087099 -0.004590081 0.004144863 0.002960658 -0.004321545 -0.004188814 -0.002900568 0.005196177 -0.001016447 0.001959327 -0.002471362 0.004314218 0.002167574 -0.001353514 -0.006616805 0.000932702 0.001336192 0.002715603 -0.004594112 0.004478987 -0.000600278 0.004432426 -0.005574307 -0.003851674 -0.000783703 0.000716933 0.001916719 -0.006798288 -0.002770251 0.006793633 0.000607965 0.000657365 0.005450868 -0.004529267 0.006969463 0.003297443 -0.004700995 0.006289266 0.003321635 -0.005646981 -0.002528283 -0.006813270 0.001795172 0.001082763 -0.004217533 -0.006581935 0.006503071 -0.004381676 0.000172283 -0.003269398 0.001221202 0.002668622 0.056286014 0.014553150 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -932.588803865925 -932.588834769653 -0.000030903728 -932.588833309497 0.000001460156 -932.588834944140 -0.000001634643 -932.588834998899 -0.000000054760 -932.588835051336 -0.000000052436 -932.588835056806 -0.000000005471 -932.588835057242 -0.000000000435 -932.588835057236 0.000000000006 -932.588835057255 -0.000000000020 -932.588835057 10 9.283506658762e+02 -5.190932741984e+03 1.823613692601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797791 -18.796117 -18.795771 -18.752962 -14.216297 -14.098160 -14.013150 -10.017084 -10.001923 -9.998775 -9.968008 -9.961616 -9.955113 -9.929073 -9.927567 -9.917672 -9.885726 -9.885455 -9.878920 -1.106381 -1.000170 -0.975830 -0.947943 -0.922263 -0.848611 -0.776911 -0.746635 -0.721354 -0.705905 -0.680884 -0.633834 -0.617759 -0.613282 -0.593672 -0.560155 -0.544728 -0.522094 -0.492561 -0.487671 -0.481311 -0.464591 -0.444050 -0.443547 -0.430806 -0.427718 -0.417461 -0.405104 -0.403107 -0.397407 -0.390623 -0.383150 -0.381395 -0.374398 -0.367281 -0.356783 -0.351272 -0.341204 -0.337368 -0.322416 -0.318781 -0.315601 -0.296918 -0.287534 -0.283557 -0.268480 -0.264916 -0.260486 -0.250624 -0.244283 -0.235099 -0.232799 -0.216668 -0.134073 -0.039927 -0.037052 -0.001294 0.049790 0.055919 0.056593 0.068806 0.083867 0.086740 0.094923 0.100841 0.110723 0.115995 0.120159 0.122180 0.124176 0.125265 0.135499 0.142661 0.150044 0.152451 0.158711 0.161187 0.165874 0.168185 0.170665 0.172182 0.174484 0.177015 0.184641 0.197144 0.205215 0.209995 0.213075 0.217682 0.231612 0.236796 0.241624 0.248166 0.253888 0.255617 0.261531 0.267556 0.276580 0.279707 0.289541 0.292337 0.296160 0.307484 0.318398 0.327918 0.334324 0.335353 0.341396 0.351395 0.355917 0.369012 0.372832 0.384145 0.387447 0.388144 0.398611 0.405572 0.417118 0.434016 0.442117 0.463334 0.469394 0.480879 0.494219 0.503074 0.515401 0.519024 0.529890 0.533580 0.550190 0.555139 0.569295 0.581628 0.596051 0.619947 0.627086 0.641614 0.658138 0.670133 0.688320 0.696022 0.728243 0.757011 0.769327 0.783346 0.806307 0.815702 0.834421 0.856280 0.860703 0.876002 0.884629 0.899510 0.905722 0.922262 0.960627 0.963084 0.968921 0.993639 1.007510 1.015660 1.043809 1.048588 1.058089 1.066268 1.089223 1.094189 1.100584 1.116398 1.126075 1.133334 1.142981 1.156019 1.168395 1.174564 1.194420 1.223463 1.229261 1.281352 1.295930 1.320260 1.349764 1.364508 1.387452 1.437282 1.495780 1.581888 1.670844 1.739748 1.783278 22.377758 22.414239 22.420267 22.518578 22.539826 22.576598 22.600952 22.630863 22.633515 22.645249 22.665835 22.687127 31.335331 31.453129 31.541750 41.459819 41.516764 41.553339 41.567034 29.115370 29.116963 29.116973 29.116930 22.047092 22.045292 22.045880 15.956327 15.953599 15.956121 15.954713 15.957061 15.958860 15.955379 15.959443 15.955584 15.956617 15.956646 15.956505 2.460667 2.479730 1.825981 2.785091 2.809127 2.023409 1.898420 1.434770 1.648806 1.569854 1.731286 1.808731 1.338579 1.397536 1.775293 1.656169 1.570671 1.784495 2.131606 1.638176 1.467091 1.695294 2.127352 1.334053 1.242439 1.570295 1.490855 1.395588 1.376939 1.190698 1.284910 1.400708 1.141401 1.363558 1.336259 1.371646 1.308544 1.171447 1.129271 1.384661 1.366197 1.149814 1.680253 1.339583 1.673124 1.688692 2.433182 2.330124 2.287748 2.191316 1.680745 2.317459 2.404334 2.511992 2.267202 2.036961 1.990881 1.715768 1.813494 1.758748 3.054654 1.250003 1.498489 1.408189 1.186222 1.420590 1.449214 1.138773 1.128629 1.129230 1.121193 1.757268 1.698139 1.370922 1.391196 1.458626 1.298641 1.474546 1.002659 1.196805 1.417390 0.948576 1.315022 1.376843 1.739201 1.314656 1.287211 1.868277 1.478139 2.098084 2.039830 1.658902 2.073035 1.454517 1.599341 1.523073 1.440022 2.194928 1.862438 1.198206 1.323677 1.696597 1.580492 1.878670 1.259871 1.540574 2.071203 1.814002 2.071819 1.974299 2.101714 1.897819 1.338844 1.784073 1.710884 2.433135 1.867675 2.906327 1.782098 3.335836 2.077967 2.306523 2.513105 2.655912 2.931077 2.092552 2.753890 2.361723 2.090010 2.311724 2.013452 2.080425 2.107368 2.171338 2.158565 2.209903 2.237834 2.197313 2.327782 2.286256 2.492491 2.402618 2.403967 2.594997 2.629654 2.765290 2.559618 2.599736 2.849791 2.976370 2.705559 2.949064 2.723484 2.804127 2.879127 3.052671 2.923046 3.136422 2.893712 2.816953 2.579067 2.736536 2.763190 2.675984 2.728969 2.674847 2.730077 2.606950 2.744333 2.695315 2.688388 2.678572 2.655297 2.690449 2.714449 2.751946 2.859301 2.924969 2.658945 2.817276 2.875414 3.398182 3.273772 3.496228 3.806298 4.235571 4.914853 5.059080 5.351738 5.395892 57.407402 57.409078 57.405703 57.395342 57.399183 57.401791 57.386872 57.397953 57.398432 57.397422 57.383570 57.383217 80.067342 80.071643 80.069353 105.851173 105.850004 105.839040 105.839765 9.283506658762D+02 PT3669.100S 2017-07-30T18:57:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.235558 -0.206854 -0.204081 -0.211948 -0.143796 -0.008848 0.037998 0.159957 -0.543739 0.125890 -0.721219 -0.705907 -0.730289 0.219788 -0.261009 0.174132 0.166646 -0.639154 -0.798409 0.239235 0.247029 0.217335 0.215531 0.246714 0.226997 0.207409 0.226217 0.249747 0.217065 0.215604 0.236752 0.240684 0.263676 0.262747 0.243222 0.245671 0.245292 0.279471 0.00000 -14.09816 -14.01315 -10.01708 -10.00192 -9.99878 -9.96801 -9.96162 -9.95511 -9.92907 -9.92757 -9.91767 -9.88573 -9.88545 -9.87892 -1.10638 -1.00017 -0.97583 -0.94794 -0.92226 -0.84861 -0.77691 -0.74664 -0.72135 -0.70591 -0.68088 -0.63383 -0.61776 -0.61328 -0.59367 -0.56015 -0.54473 -0.52209 -0.49256 -0.48767 -0.48131 -0.46459 -0.44405 -0.44355 -0.43081 -0.42772 -0.41746 -0.40510 -0.40311 -0.39741 -0.39062 -0.38315 -0.38139 -0.37440 -0.36728 -0.35678 -0.35127 -0.34120 -0.33737 -0.32242 -0.31878 -0.31560 -0.29692 -0.28753 -0.28356 -0.26848 -0.26492 -0.26049 -0.25062 -0.24428 -0.23510 -0.23280 -0.21667 -0.13407 -0.03993 -0.03705 -0.00129 0.04979 0.05592 0.05659 0.06881 0.08387 0.08674 0.09492 0.10084 0.11072 0.11600 0.12016 0.12218 0.12418 0.12527 0.13550 0.14266 0.15004 0.15245 0.15871 0.16119 0.16587 0.16819 0.17067 0.17218 0.17448 0.17701 0.18464 0.19714 0.20521 0.21000 0.21307 0.21768 0.23161 0.23680 0.24162 0.24817 0.25389 0.25562 0.26153 0.26756 0.27658 0.27971 0.28954 0.29234 0.29616 0.30748 0.31840 0.32792 0.33432 0.33535 0.34140 0.35139 0.35592 0.36901 0.37283 0.38415 0.38745 0.38814 0.39861 0.40557 0.41712 0.43402 0.44212 0.46333 0.46939 0.48088 0.49422 0.50307 0.51540 0.51902 0.52989 0.53358 0.55019 0.55514 0.56929 0.58163 0.59605 0.61995 0.62709 0.64161 0.65814 0.67013 0.68832 0.69602 0.72824 0.75701 0.76933 0.78335 0.80631 0.81570 0.83442 0.85628 0.86070 0.87600 0.88463 0.89951 0.90572 0.92226 0.96063 0.96308 0.96892 0.99364 1.00751 1.01566 1.04381 1.04859 1.05809 1.06627 1.08922 1.09419 1.10058 1.11640 1.12608 1.13333 1.14298 1.15602 1.16840 1.17456 1.19442 1.22346 1.22926 1.28135 1.29593 1.32026 1.34976 1.36451 1.38745 1.43728 1.49578 1.58189 1.67084 1.73975 1.78328 22.37776 22.41424 22.42027 22.51858 22.53983 22.57660 22.60095 22.63086 22.63351 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0.00160 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13240 0.85927 0.94891 0.90466 1.06340 1.16175 1.19249 0.25175 0.37414 0.39040 1.13253 0.85916 0.97659 0.85486 1.21649 1.08283 1.07787 0.42044 0.23168 0.37714 1.13276 0.85884 0.98877 0.93811 1.13281 0.99911 1.15527 0.36766 0.26367 0.38497 1.13275 0.85885 0.98788 0.93543 0.95904 1.36457 0.96540 0.28594 0.44740 0.29228 1.15922 0.83099 0.83309 0.69718 1.05898 0.96928 1.04886 0.25870 0.08717 0.23051 1.15986 0.83017 0.89458 0.77761 0.96177 0.94242 0.99703 0.25286 0.00261 0.26972 1.15962 0.83053 0.89086 0.62957 0.96939 0.98290 0.97297 0.18422 0.14655 0.19552 1.17438 0.81396 0.72736 0.51628 0.85897 0.84304 0.86811 0.01669 0.04057 -0.00787 1.17420 0.81417 0.72452 0.67353 0.88420 0.91559 0.90249 0.11561 0.14472 0.17098 1.17442 0.81397 0.76961 0.36959 0.84005 0.87557 0.83920 0.09599 -0.06958 0.11228 1.17427 0.81428 0.72538 0.70596 0.92082 0.91139 0.86743 0.22000 0.21670 0.14344 1.17426 0.81429 0.72465 0.70341 0.88123 0.92387 0.90020 0.17821 0.19451 0.19874 1.17427 0.81428 0.72485 0.70856 0.90779 0.87753 0.91523 0.19068 0.17783 0.21599 1.17469 0.81382 0.80643 0.26675 0.78629 0.90192 0.73010 0.09250 0.04177 0.14428 1.17443 0.81415 0.74936 0.62027 0.82155 0.80027 0.95586 0.07741 0.07432 0.17072 1.17421 0.81408 0.75306 0.30543 0.91823 0.76496 0.91802 0.12126 -0.05888 0.11507 1.17444 0.81418 0.78178 0.27262 0.81783 0.90763 0.80777 0.14787 -0.07621 0.13936 1.17423 0.81437 0.73776 0.71273 0.87267 0.96000 0.86249 0.15780 0.18425 0.14719 1.17414 0.81435 0.72352 0.71112 0.94407 0.86044 0.94777 0.22441 0.14670 0.23446 0.50773 0.24766 0.50452 0.25927 0.51057 0.27183 0.51012 0.27763 0.50909 0.24878 0.50949 0.26137 0.51071 0.28638 0.50986 0.26622 0.50860 0.24211 0.51028 0.27982 0.51085 0.27642 0.51301 0.25285 0.50999 0.23024 0.50728 0.22527 0.50729 0.22420 0.51293 0.25070 0.50507 0.25221 0.50530 0.25191 0.50390 0.21680 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.279178 -0.229578 -0.221974 -0.229546 -0.173993 -0.088647 0.037882 0.148517 -0.520009 0.178909 -0.699678 -0.693358 -0.707011 0.241433 -0.258327 0.174563 0.212722 -0.623477 -0.780989 0.244607 0.236208 0.217601 0.212252 0.242133 0.229139 0.202912 0.223918 0.249291 0.209899 0.212730 0.234137 0.259773 0.267446 0.268507 0.236366 0.242725 0.242791 0.279305 0.00000 7.62529811e-01 -2.56675982e+00 1.79960715e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9382 -6.5241 0.4574 6.8212 -109.6871 -116.3974 -112.9726 -10.1171 -1.3423 12.2142 3.3319 -3.3783 0.0464 -10.1171 -1.3423 12.2142 53.2011 -39.0526 3.0913 31.9873 -78.6326 14.9566 11.0439 12.5229 15.5517 8.9317 -5392.1825 -1790.5422 -813.2180 22.6098 0.0914 21.4095 35.1642 0.9162 33.2706 -1259.5554 -1076.0353 -437.7471 100.4532 1.1341 10.6717 0 -932.5888351 4.241E-9 3.999E-5 2.4772168,-2.5117146,0.0344978,-7.5218457,-0.9979936,9.0809446 C01 [X(C12H19N3O4)] 0.7625298 -2.5667598 0.1799607 @ 0.000106482 0.000044303 0.000012840 -0.000003058 0.000014615 -0.000017274 0.000016129 -0.000021228 -0.000003376 0.000010717 -0.000006722 0.000061397 -0.000119320 0.000119101 0.000028087 0.000035281 -0.000051517 -0.000086835 -0.000083538 -0.000082902 -0.000063247 -0.000010588 0.000101631 -0.000025038 0.000086992 -0.000003267 0.000061772 0.000032385 -0.000001016 -0.000091231 -0.000001996 -0.000022559 0.000053400 -0.000002396 -0.000003069 -0.000005815 0.000048208 -0.000052645 -0.000010712 -0.000036649 -0.000036856 0.000046565 -0.000112674 -0.000021833 -0.000064975 0.000059050 -0.000037328 0.000070121 0.000037366 0.000084090 0.000035469 -0.000027205 -0.000088387 0.000008095 -0.000005072 -0.000030344 0.000026581 -0.000009903 0.000009418 -0.000014225 -0.000002590 -0.000011630 -0.000012708 0.000008472 -0.000004189 -0.000023560 0.000009924 0.000016942 0.000001770 -0.000014253 0.000001442 -0.000024280 0.000011925 -0.000010821 0.000003335 0.000002147 0.000024824 -0.000003471 -0.000002428 -0.000007627 0.000018845 -0.000035282 0.000004059 -0.000004859 0.000007958 0.000015048 0.000004163 -0.000026129 0.000004929 0.000012694 0.000014224 -0.000009103 0.000000938 0.000008997 -0.000013464 0.000023146 0.000014905 0.000025298 0.000012894 0.000013182 -0.000007219 0.000010246 -0.000016625 0.000044299 -0.000017856 -0.000006633 -0.000000140 0.000011608 -0.000017262 0.000007562 -0.000022742 0.000009255 0.000006305 -0.000011761 250.14609999999988 AuxInfo=1/0/N:19,11,12,13,18,9,15,17,10,16,14,8,6,5,7,2,3,4,1/E:(2,3,4)(17,18)/CRV:8.3,9.3,10.3,11.3,13.2,16.1,17.1,18.1/rA:38OO1O1O1NN2NCCC3CCCC3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;;s6s9;s8;s8;s8;s1s2s8;s1s9;s5s7s10;s5s6;s5;s17;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000149333 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H19N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.14609999999988 0 1 AuxInfo=1/0/N:19,11,12,13,18,9,15,17,10,16,14,8,6,5,7,2,3,4,1/E:(2,3,4)(17,18)/CRV:8.3,9.3,10.3,11.3,13.2,16.1,17.1,18.1/rA:38OO1O1O1NN2NCCC3CCCC3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;;s6s9;s8;s8;s8;s1s2s8;s1s9;s5s7s10;s5s6;s5;s17;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17260.inp" -scrdir="/scratch/" chk=000149333-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 000149333 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000179 0.000046 0.075540 0.028093 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.931766e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1506.3794988380 228 532 228 72 72 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.14609999999988 AuxInfo=1/0/N:19,11,12,13,18,9,15,17,10,16,14,8,6,5,7,2,3,4,1/E:(2,3,4)(17,18)/CRV:8.3,9.3,10.3,11.3,13.2,16.1,17.1,18.1/rA:38OO1O1O1NN2NCCC3CCCC3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;;s6s9;s8;s8;s8;s1s2s8;s1s9;s5s7s10;s5s6;s5;s17;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323510 0.000000 4.353223 5.154700 0.000000 5.712310 6.666411 2.291478 0.000000 4.695067 6.425897 3.652782 2.847836 0.000000 3.411788 5.620054 4.256180 4.600399 2.276358 0.000000 4.560150 5.667835 1.300738 1.303539 2.505212 3.670982 0.000000 2.423308 2.500969 6.470224 7.508681 6.317539 5.148679 6.545777 0.000000 2.427633 4.246396 2.992002 4.569531 3.753522 2.523227 3.278262 4.831494 0.000000 2.953614 4.925531 2.922530 3.705889 2.277198 1.387699 2.566825 5.093054 1.502533 0.000000 2.930500 3.494069 7.278610 8.461167 6.968801 5.350624 7.388097 1.557855 5.072462 5.502028 0.000000 3.758166 2.830820 7.472118 8.491982 7.582169 6.628062 7.622192 1.546469 6.179985 6.483384 2.547789 0.000000 2.866080 3.567797 6.406212 6.978432 5.464851 4.549435 6.171108 1.556039 4.968024 4.756555 2.542350 2.549524 0.000000 1.399443 1.252919 5.175637 6.508900 5.746994 4.694829 5.463616 1.540274 3.734827 4.249132 2.511816 2.511227 2.525062 0.000000 1.488769 2.745653 3.197868 4.972274 4.537024 3.526964 3.725655 3.809585 1.537068 2.544949 4.297102 4.966947 4.261686 2.456492 0.000000 3.893312 5.495192 2.332219 2.353684 1.414585 2.279199 1.425013 5.855671 2.644377 1.417733 6.534860 7.104035 5.328679 4.984065 3.383867 0.000000 4.412328 6.446936 4.551603 4.185773 1.388050 1.365179 3.611352 5.895148 3.646350 2.210725 6.286232 7.282527 4.992754 5.553175 4.549610 2.237243 0.000000 5.993089 7.508378 4.418222 2.797293 1.476343 3.696394 3.124089 7.407814 5.161528 3.722307 8.192685 8.546956 6.401650 6.905886 5.841380 2.602094 2.549623 0.000000 5.521433 7.576374 6.019189 5.378864 2.553251 2.525994 5.002411 6.609698 5.015558 3.656902 6.875947 7.967525 5.493754 6.569908 5.892476 3.688958 1.495913 3.098901 0.000000 2.638641 4.648119 4.068130 5.558747 4.347125 2.582489 4.292160 4.871271 1.103164 2.116445 4.766059 6.300756 5.082098 3.978122 2.169244 3.469557 3.897615 5.811510 5.079029 0.000000 3.374610 4.848487 2.589813 4.423257 4.167115 3.311301 3.156648 5.797490 1.105295 2.149307 6.056861 7.064699 6.008099 4.565210 2.138944 2.913825 4.291012 5.468004 5.704979 1.797992 0.000000 3.324120 3.445132 7.599982 9.015508 7.732905 6.062640 7.883718 2.211940 5.368860 6.056512 1.105491 2.800452 3.516803 2.768080 4.472212 7.141983 7.107802 9.007371 7.800929 5.020192 6.241976 0.000000 3.933266 4.431145 8.245063 9.269998 7.599263 5.998394 8.254434 2.189170 6.046011 6.330357 1.105774 2.783614 2.784426 3.475687 5.350154 7.327298 6.821513 8.751530 7.203091 5.694891 7.066039 1.788944 0.000000 2.620654 3.888993 6.874541 8.041038 6.346168 4.516015 6.925605 2.207331 4.395065 4.795233 1.103178 3.514040 2.779979 2.768865 3.923847 5.949911 5.540395 7.644472 6.113926 3.934203 5.407798 1.793678 1.794731 0.000000 4.078374 2.742606 7.777418 9.033596 8.292365 7.230207 8.096746 2.200470 6.436588 6.968836 2.803515 1.103598 3.519147 2.758307 5.121716 7.666847 8.012923 9.328429 8.791928 6.514882 7.233252 2.602720 3.146368 3.818420 0.000000 4.587203 3.926370 8.417346 9.298245 8.168796 7.167838 8.465828 2.181898 7.006657 7.204721 2.785301 1.105377 2.791743 3.475620 5.904945 7.842185 7.754726 9.086058 8.257651 7.037097 7.951964 3.140904 2.563363 3.797960 1.794806 0.000000 4.052675 2.817393 7.228831 8.105528 7.466641 6.840099 7.356564 2.201527 6.386516 6.579858 3.519340 1.104053 2.803508 2.773819 5.109006 6.989698 7.352181 8.294637 8.085184 6.686303 7.212635 3.818913 3.801387 4.376023 1.780033 1.794265 0.000000 2.542575 3.950784 5.928957 6.443323 4.625610 3.518972 5.591910 2.204778 4.268100 3.905278 2.781578 3.514518 1.103192 2.776312 3.878831 4.575472 3.997188 5.662173 4.489067 4.310643 5.347375 3.801389 3.134193 2.562879 4.373637 3.803911 3.817621 0.000000 3.883749 4.490754 7.477796 7.925177 6.232635 5.286149 7.173710 2.187573 5.956032 5.685878 2.781979 2.786848 1.105852 3.485222 5.320460 6.262787 5.636861 7.083559 5.881127 5.962159 7.022314 3.800821 2.565894 3.127059 3.805166 2.572168 3.145728 1.796812 0.000000 3.229518 3.574781 6.101418 6.469782 5.253436 4.808397 5.809553 2.209911 5.202261 4.851828 3.517088 2.801092 1.105831 2.791021 4.417468 5.136249 5.040453 6.008830 5.604583 5.533210 6.164733 4.384299 3.801951 3.802138 3.816401 3.147555 2.601276 1.793545 1.789278 0.000000 2.121413 2.739011 3.819865 5.832971 5.586879 4.450410 4.582593 4.150655 2.190706 3.497031 4.439505 5.160535 4.927617 2.743663 1.104853 4.381138 5.565698 6.899017 6.891108 2.526626 2.466403 4.337858 5.540782 4.142604 5.077760 6.137188 5.392001 4.660225 5.941947 5.170929 0.000000 2.129155 2.680366 2.542908 4.308366 4.416177 3.974856 3.166066 4.144927 2.205491 2.822811 4.954195 5.102800 4.480457 2.716466 1.102992 3.187431 4.740718 5.544259 6.140537 3.104197 2.532259 5.165815 5.974152 4.735651 5.299901 6.098734 5.004886 4.226890 5.583276 4.360475 1.790862 0.000000 6.021838 7.239413 4.384907 2.594620 2.129161 4.304280 3.132978 7.251893 5.495954 4.150737 8.217940 8.238144 6.232269 6.747966 5.905460 2.927302 3.273871 1.100454 3.871124 6.261410 5.820051 9.028892 8.771176 7.805975 9.038297 8.790258 7.853691 5.654783 6.924595 5.664195 6.970014 5.434733 0.000000 6.695580 8.192903 4.426852 2.586248 2.130707 4.297517 3.160773 8.305030 5.523431 4.168663 9.062918 9.461031 7.391972 7.672038 6.330798 2.957898 3.254407 1.100442 3.829412 6.203425 5.622310 9.820812 9.680964 8.472387 10.187349 10.056863 9.199677 6.635205 8.120132 7.006630 7.328001 5.999843 1.779307 0.000000 6.516829 8.144934 5.456022 3.894967 2.098939 3.962509 4.176737 7.724906 5.834463 4.339778 8.426894 8.878940 6.568039 7.422068 6.556845 3.452255 2.632395 1.100606 2.596688 6.341593 6.248908 9.320387 8.867551 7.850215 9.731515 9.300833 8.674934 5.789097 7.103932 6.232912 7.632656 6.366091 1.799357 1.800565 0.000000 5.786016 7.656370 6.440450 5.600207 2.919797 3.258092 5.363945 6.538104 5.656557 4.278374 6.948038 7.770721 5.244247 6.654536 6.312142 4.144706 2.171282 3.131785 1.105816 5.808218 6.410341 7.945961 7.171844 6.318798 8.683940 7.976288 7.803523 4.358882 5.516537 5.229549 7.356046 6.450820 3.662455 4.029642 2.445474 0.000000 6.476133 8.546514 6.430794 5.560317 2.916324 3.261542 5.346067 7.693056 5.664758 4.282994 7.939643 9.057749 6.593086 7.581196 6.691216 4.144758 2.171353 3.127634 1.105724 5.735633 6.204477 8.840139 8.277512 7.138892 9.870861 9.361640 9.153447 5.589512 6.979912 6.667128 7.673288 6.907135 4.061193 3.600545 2.470445 1.786800 0.000000 5.464843 7.626246 6.598982 6.258641 3.414383 2.594779 5.717728 6.423009 5.092103 3.933138 6.448268 7.830534 5.375782 6.524489 5.981722 4.324473 2.110081 4.161754 1.100201 4.921575 5.866418 7.367730 6.695220 5.609300 8.623182 8.042805 8.093964 4.324014 5.655433 5.696775 6.898127 6.409020 4.911013 4.869177 3.696103 1.787593 1.788484 0.000000 C12H19N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.14609999999988 AuxInfo=1/0/N:19,11,12,13,18,9,15,17,10,16,14,8,6,5,7,2,3,4,1/E:(2,3,4)(17,18)/CRV:8.3,9.3,10.3,11.3,13.2,16.1,17.1,18.1/rA:38OO1O1O1NN2NCCC3CCCC3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;;s6s9;s8;s8;s8;s1s2s8;s1s9;s5s7s10;s5s6;s5;s17;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5491892 0.2157263 0.1843756 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= 11628 NPrTT= 59109 LenC2= 10295 LenP2D= 32718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.44D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -932.026942845727 -932.099987720822 -0.073044875095 -929.505295002990 2.594692717832 -932.186620410764 -2.681325407774 -931.699497908115 0.487122502649 -932.551818954001 -0.852321045886 -932.573772406869 -0.021953452867 -932.587888532828 -0.014116125960 -932.588553045867 -0.000664513039 -932.588675184831 -0.000122138963 -932.588741397957 -0.000066213126 -932.588744216178 -0.000002818221 -932.588796621870 -0.000052405692 -932.588795226644 0.000001395226 -932.588797142740 -0.000001916096 -932.588797111412 0.000000031328 -932.588797155774 -0.000000044362 -932.588797331689 -0.000000175915 -932.588797335868 -0.000000004179 -932.588797336130 -0.000000000262 -932.588797336173 -0.000000000044 -932.588797336196 -0.000000000022 -932.588797336 22 9.283509345169e+02 -5.190933144936e+03 1.823613914245e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 939524096 MDV= 598571732 LenX= 598571732 LenY= 598519307 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790245. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 4.77D+02 1.32D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 3.59D+02 6.76D+00. 114 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 1.31D+00 1.17D-01. 114 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 5.67D-04 2.43D-03. 70 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 8.36D-08 3.09D-05. 8 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 6.78D-12 4.09D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.69D-15 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 536 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.902 -2.765 189.412 19.904 5.302 139.821 294.688 -5.734 402.671 80.515 36.906 281.022 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3002.900S 2017-07-30T19:10:29.000+02:00 -18.79778 -18.79611 -18.79577 -18.75296 -14.21629 -14.09815 -14.01315 -10.01707 -10.00191 -9.99877 -9.96800 -9.96161 -9.95511 -9.92908 -9.92756 -9.91767 -9.88573 -9.88546 -9.87892 -1.10638 -1.00017 -0.97583 -0.94794 -0.92226 -0.84861 -0.77691 -0.74663 -0.72135 -0.70591 -0.68088 -0.63383 -0.61776 -0.61328 -0.59367 -0.56015 -0.54473 -0.52209 -0.49256 -0.48767 -0.48131 -0.46459 -0.44405 -0.44354 -0.43080 -0.42772 -0.41746 -0.40510 -0.40311 -0.39741 -0.39062 -0.38315 -0.38140 -0.37440 -0.36728 -0.35678 -0.35127 -0.34120 -0.33737 -0.32242 -0.31878 -0.31560 -0.29692 -0.28753 -0.28356 -0.26848 -0.26491 -0.26048 -0.25062 -0.24428 -0.23510 -0.23280 -0.21666 -0.13407 -0.03992 -0.03704 -0.00130 0.04979 0.05592 0.05660 0.06881 0.08387 0.08675 0.09493 0.10085 0.11073 0.11600 0.12016 0.12218 0.12418 0.12527 0.13550 0.14266 0.15005 0.15246 0.15871 0.16120 0.16588 0.16819 0.17067 0.17218 0.17449 0.17702 0.18465 0.19716 0.20522 0.21000 0.21308 0.21768 0.23162 0.23679 0.24163 0.24817 0.25390 0.25562 0.26155 0.26756 0.27658 0.27972 0.28954 0.29234 0.29616 0.30748 0.31839 0.32791 0.33432 0.33535 0.34140 0.35144 0.35592 0.36903 0.37286 0.38415 0.38747 0.38816 0.39862 0.40559 0.41712 0.43403 0.44212 0.46334 0.46941 0.48089 0.49424 0.50309 0.51541 0.51902 0.52990 0.53359 0.55020 0.55514 0.56930 0.58164 0.59608 0.61994 0.62710 0.64159 0.65815 0.67014 0.68833 0.69603 0.72824 0.75700 0.76933 0.78336 0.80630 0.81570 0.83442 0.85630 0.86071 0.87601 0.88463 0.89951 0.90573 0.92226 0.96063 0.96309 0.96892 0.99364 1.00751 1.01566 1.04381 1.04859 1.05809 1.06627 1.08923 1.09419 1.10059 1.11641 1.12607 1.13334 1.14298 1.15602 1.16840 1.17457 1.19441 1.22347 1.22927 1.28136 1.29593 1.32026 1.34977 1.36451 1.38745 1.43730 1.49580 1.58190 1.67086 1.73977 1.78329 22.37776 22.41424 22.42027 22.51858 22.53983 22.57660 22.60095 22.63086 22.63351 22.64524 22.66584 22.68713 31.33533 31.45314 31.54175 41.45982 41.51677 41.55334 41.56704 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.279167 -0.229602 -0.221999 -0.229544 -0.173954 -0.088729 0.037903 0.148401 -0.520124 0.178953 -0.699584 -0.693391 -0.706912 0.241527 -0.258348 0.174577 0.212800 -0.623532 -0.780971 0.244622 0.236221 0.217587 0.212230 0.242108 0.229156 0.202920 0.223927 0.249251 0.209880 0.212712 0.234151 0.259774 0.267447 0.268522 0.236374 0.242730 0.242784 0.279300 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N N C C C C C C C C C C C C -0.279167 -0.229602 -0.221999 -0.229544 -0.173954 -0.088729 0.037903 0.148401 -0.039280 0.178953 -0.027660 -0.037388 -0.035069 0.241527 0.235577 0.174577 0.212800 0.148811 -0.016157 0.00000 -8.99844584e-01 2.52459828e+00 1.38337226e-01 1.75902196e+02 -2.76492648e+00 1.89411919e+02 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