Gaussian 09 GINC-KIMIK2031 CBGUSER 000271315 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 208.12929999999994 0 1 AuxInfo=1/0/N:16,10,9,8,12,11,14,7,6,15,13,5,4,1,3,2/CRV:5.3,7.3,10.3,11.3,15.1,16.1/rA:32OO1O1NNCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s4;;s6s7;s6;s7s9;s1s7;s4;s2s4s5;s12;s3s5s14;s14;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s1;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21220.inp" -scrdir="/scratch/" chk=000271315.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271315 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 12 12 14 14 16 16 16 11 28 13 15 6 12 13 13 15 29 8 9 17 8 10 11 18 19 20 10 21 22 23 24 25 26 14 27 15 16 30 31 32 1.4334 0.9768 1.2168 1.2117 1.5023 1.4043 1.4301 1.4128 1.4408 1.031 1.5435 1.5455 1.1253 1.5429 1.5445 1.5399 1.1128 1.1103 1.1032 1.5349 1.1035 1.1063 1.1033 1.1044 1.1037 1.1073 1.3586 1.0985 1.4698 1.4895 1.1026 1.0956 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 12 13 13 15 4 4 4 8 8 9 8 8 8 10 10 11 6 6 6 7 7 19 6 6 6 10 10 21 7 7 7 9 9 23 1 1 1 7 7 25 4 4 14 2 2 4 12 12 15 3 3 5 14 14 14 30 30 31 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 28 12 13 13 15 29 29 8 9 17 9 17 17 10 11 18 11 18 18 7 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 7 25 26 25 26 26 14 27 27 4 5 5 15 16 16 5 14 14 30 31 32 31 32 32 110.7725 120.5509 118.2622 121.1868 125.3229 116.6874 117.9897 111.3683 111.1701 106.5872 107.2417 110.2937 110.214 106.6025 111.1058 109.718 110.6406 110.0804 108.6827 107.6734 110.546 112.3389 110.5789 111.1443 104.5871 106.9052 112.545 109.3805 111.9201 110.7215 105.4005 106.6693 112.243 110.2886 111.3163 110.802 105.591 111.0444 109.1882 102.5194 111.9279 112.2351 109.5013 122.1434 115.7257 122.1309 121.934 122.3034 115.7625 121.2792 122.7725 115.9483 116.9583 128.7372 114.3044 110.8622 113.1695 110.8494 107.7032 106.2509 107.6937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 28 28 28 12 12 12 13 13 13 6 6 13 13 6 6 12 12 15 15 29 29 13 13 29 29 4 4 4 9 9 9 17 17 17 4 4 4 8 8 8 17 17 17 10 10 10 11 11 11 18 18 18 8 8 8 11 11 11 18 18 18 8 8 8 10 10 10 18 18 18 6 6 6 21 21 21 22 22 22 4 4 27 27 12 12 16 16 12 12 12 15 15 15 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 11 11 11 6 6 6 6 6 6 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 7 25 26 8 9 17 8 9 17 14 27 14 27 2 5 2 5 2 4 2 4 3 14 3 14 7 19 20 7 19 20 7 19 20 10 21 22 10 21 22 10 21 22 6 19 20 6 19 20 6 19 20 9 23 24 9 23 24 9 23 24 1 25 26 1 25 26 1 25 26 7 23 24 7 23 24 7 23 24 15 16 15 16 3 5 3 5 30 31 32 30 31 32 -61.7163 62.1709 178.2333 59.548 -59.9795 179.8894 -120.5912 119.8812 -0.2499 -179.9307 0.0901 0.2127 -179.7665 -0.299 179.8343 179.5608 -0.3059 -179.7075 0.1588 0.3552 -179.7786 -179.9636 0.0794 -0.027 -179.984 -121.1518 117.9583 1.548 0.6829 -120.2071 123.3826 120.7154 -0.1745 -116.5849 107.968 -15.3048 -132.1027 -13.9906 -137.2634 105.9387 -134.074 102.6532 -14.1447 12.7759 133.6453 -110.6556 -107.8463 13.0231 128.7222 131.9492 -107.1814 8.5177 -21.4621 -143.6317 98.9314 99.4581 -22.7115 -140.1485 -140.3993 97.4311 -20.0059 -56.5239 -178.8347 57.5686 -174.7322 62.957 -60.6397 64.2924 -58.0184 178.3849 21.9423 144.694 -98.1208 145.6016 -91.6467 25.5384 -97.1218 25.6299 142.815 0.0511 -179.9601 -179.971 0.0178 179.8604 -0.1887 -0.1291 179.8218 120.9961 -0.14 -121.2544 -59.0146 179.8494 58.7349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7507 LenP2D= 25103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.49D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00242 0.00346 0.00442 0.00900 0.01032 0.01239 0.01252 0.01324 0.01419 0.01500 0.01899 0.01937 0.02145 0.02227 0.03514 0.03980 0.04045 0.04127 0.04411 0.04485 0.04709 0.04786 0.04875 0.05118 0.05435 0.05492 0.05717 0.05896 0.06303 0.07037 0.07158 0.07198 0.07274 0.07428 0.08753 0.10077 0.11633 0.12907 0.13717 0.14640 0.15941 0.15967 0.16008 0.16016 0.16044 0.16462 0.17455 0.19728 0.22148 0.22988 0.23173 0.24569 0.24835 0.25039 0.25359 0.25600 0.26035 0.26479 0.27414 0.28397 0.28828 0.29185 0.31309 0.32083 0.32288 0.32563 0.32894 0.33027 0.33249 0.33269 0.33298 0.33325 0.33386 0.33393 0.33418 0.33744 0.33906 0.34231 0.34820 0.36748 0.39661 0.41720 0.42222 0.42940 0.44737 0.51850 0.51977 0.86008 0.97645 RFO step: Lambda=-1.87831656D-08. 1 2 0.00107189 0.00000045 0.00000057 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.77943 1.87237 2.38575 2.39288 2.82027 2.63770 2.67788 2.65336 2.69285 1.93713 2.95155 2.96547 2.08184 2.92853 2.93943 2.92181 2.09550 2.08483 2.09141 2.93926 2.08630 2.08632 2.08932 2.09264 2.09997 2.08506 2.60128 2.06754 2.77927 2.85046 2.08844 2.08583 2.08846 1.89998 2.10583 2.06154 2.11582 2.24023 2.01167 2.03129 1.96794 1.98050 1.81487 1.85214 1.92214 1.92749 1.80118 1.95555 1.93521 1.94623 1.94003 1.88593 1.83599 1.95432 1.92070 1.95277 1.91992 1.88046 1.85051 1.94759 1.90917 1.96391 1.93336 1.85999 1.82715 1.96979 1.90948 1.96244 1.92807 1.86740 1.96444 1.93491 1.81529 1.91597 1.93992 1.89016 2.16840 2.00759 2.10719 2.15798 2.14014 1.98506 2.06614 2.15719 2.05985 2.10004 2.19247 1.99068 1.93313 1.94665 1.93230 1.89745 1.85408 1.89740 -1.10227 1.05134 3.07926 1.11452 -0.99193 -3.08686 -2.02734 2.14940 0.05447 -3.13773 0.00746 0.00413 -3.13387 -0.00886 3.13396 3.13248 -0.00790 -3.13492 0.00547 0.00447 -3.13833 3.14134 0.00102 0.00197 -3.13834 -2.53730 1.62108 -0.46992 -0.35896 -2.48376 1.70843 1.72744 -0.39736 -2.48836 2.11996 -0.02399 -2.07772 -0.05061 -2.19456 2.03490 -2.13350 2.00574 -0.04799 0.62898 2.75479 -1.43893 -1.46692 0.65889 2.74835 2.70754 -1.44984 0.63962 -0.66090 -2.80066 1.40559 1.44138 -0.69837 -2.77531 -2.73611 1.40732 -0.66962 -1.06909 3.04996 0.95921 -3.07819 1.04087 -1.04989 1.06791 -1.09622 3.09621 0.43936 2.58388 -1.61447 2.57294 -1.56572 0.51911 -1.63021 0.51431 2.59915 0.00301 -3.14066 3.14081 -0.00286 3.13765 -0.00530 -0.00198 3.13826 2.11702 0.00114 -2.11410 -1.02665 3.14066 1.02542 0.00002 0.00002 0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00004 0.00003 0.00000 -0.00004 0.00002 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0.00005 0.00001 -0.00001 0.00040 0.00045 0.00050 0.00049 0.00054 0.00059 0.00044 0.00048 0.00054 -0.00038 -0.00044 -0.00047 -0.00045 -0.00052 -0.00055 -0.00037 -0.00044 -0.00047 -0.00011 -0.00011 -0.00013 0.00003 0.00003 0.00001 -0.00007 -0.00007 -0.00009 0.00019 0.00025 0.00029 0.00019 0.00026 0.00030 0.00023 0.00030 0.00034 -0.00001 -0.00005 -0.00003 -0.00006 0.00002 -0.00006 0.00005 -0.00003 0.00008 0.00007 0.00008 0.00005 0.00003 0.00004 0.00006 0.00003 0.00003 0.00002 0.00004 -0.00004 -0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00010 0.00001 0.00002 -0.00004 -0.00003 0.00005 -0.00002 0.00002 0.00005 0.00002 -0.00002 0.00004 -0.00007 0.00002 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00012 0.00004 -0.00005 0.00001 0.00003 0.00000 -0.00003 0.00006 0.00000 -0.00005 -0.00002 -0.00004 0.00005 -0.00003 0.00001 0.00000 0.00007 -0.00004 -0.00001 -0.00007 -0.00006 0.00007 0.00000 0.00004 0.00002 0.00004 0.00010 -0.00007 -0.00001 -0.00006 0.00001 0.00000 0.00001 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-0.00016 -0.00011 -0.00015 0.00005 0.00003 0.00004 0.00003 0.00002 -0.00003 -0.00004 -0.00001 -0.00005 0.00001 0.00004 -0.00007 0.00001 -0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00005 0.00001 -0.00002 0.00004 -0.00006 0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00014 0.00003 -0.00004 0.00001 0.00003 0.00001 -0.00003 0.00007 -0.00001 -0.00005 -0.00005 -0.00001 0.00005 -0.00012 0.00001 0.00002 0.00004 0.00002 0.00003 -0.00015 0.00000 0.00005 0.00006 -0.00002 0.00006 -0.00001 0.00010 -0.00007 0.00004 -0.00009 0.00003 -0.00006 0.00007 0.00003 -0.00007 0.00003 0.00000 -0.00003 -0.00005 0.00005 0.00002 0.00006 -0.00006 0.00002 0.00001 -0.00003 0.00005 -0.00004 -0.00002 -0.00004 0.00000 0.00004 -0.00001 0.00001 0.00000 -0.00005 -0.00003 0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00004 -0.00011 0.00100 0.00101 0.00099 0.00108 0.00110 0.00108 0.00006 0.00019 -0.00003 0.00010 -0.00004 -0.00005 0.00005 0.00004 -0.00012 -0.00010 -0.00008 -0.00007 -0.00010 0.00015 -0.00014 0.00011 -0.00074 -0.00071 -0.00082 -0.00074 -0.00071 -0.00083 -0.00072 -0.00069 -0.00080 0.00058 0.00048 0.00043 0.00053 0.00043 0.00038 0.00055 0.00045 0.00040 0.00067 0.00060 0.00071 0.00069 0.00062 0.00072 0.00064 0.00057 0.00067 -0.00034 -0.00026 -0.00032 -0.00039 -0.00031 -0.00037 -0.00031 -0.00023 -0.00029 -0.00046 -0.00039 -0.00037 -0.00034 -0.00027 -0.00025 -0.00042 -0.00035 -0.00033 -0.00012 -0.00011 -0.00014 0.00002 0.00003 0.00000 0.00002 0.00002 0.00000 0.00008 0.00018 -0.00007 0.00003 0.00014 -0.00012 0.00005 -0.00022 -0.00021 -0.00017 -0.00021 -0.00011 -0.00007 -0.00011 2.77948 1.87240 2.38579 2.39291 2.82029 2.63767 2.67784 2.65336 2.69281 1.93714 2.95159 2.96539 2.08184 2.92851 2.93941 2.92179 2.09554 2.08481 2.09143 2.93931 2.08632 2.08631 2.08936 2.09258 2.09999 2.08505 2.60131 2.06753 2.77929 2.85046 2.08844 2.08583 2.08845 1.89984 2.10586 2.06150 2.11583 2.24026 2.01167 2.03125 1.96801 1.98049 1.81482 1.85210 1.92213 1.92754 1.80105 1.95555 1.93522 1.94628 1.94006 1.88596 1.83583 1.95432 1.92075 1.95282 1.91989 1.88052 1.85050 1.94769 1.90910 1.96394 1.93327 1.86002 1.82709 1.96986 1.90951 1.96238 1.92810 1.86740 1.96442 1.93486 1.81534 1.91600 1.93998 1.89010 2.16842 2.00760 2.10716 2.15803 2.14011 1.98505 2.06610 2.15719 2.05989 2.10003 2.19247 1.99069 1.93308 1.94662 1.93231 1.89746 1.85410 1.89743 -1.10228 1.05130 3.07915 1.11551 -0.99092 -3.08587 -2.02625 2.15050 0.05555 -3.13768 0.00765 0.00409 -3.13377 -0.00889 3.13391 3.13253 -0.00786 -3.13503 0.00537 0.00439 -3.13839 3.14124 0.00117 0.00183 -3.13823 -2.53804 1.62037 -0.47074 -0.35970 -2.48447 1.70761 1.72672 -0.39805 -2.48916 2.12054 -0.02350 -2.07729 -0.05008 -2.19412 2.03528 -2.13295 2.00619 -0.04760 0.62965 2.75540 -1.43823 -1.46623 0.65951 2.74907 2.70817 -1.44927 0.64029 -0.66125 -2.80092 1.40526 1.44099 -0.69868 -2.77568 -2.73642 1.40710 -0.66991 -1.06956 3.04957 0.95884 -3.07853 1.04060 -1.05014 1.06749 -1.09657 3.09589 0.43924 2.58377 -1.61461 2.57296 -1.56569 0.51912 -1.63020 0.51433 2.59914 0.00309 -3.14048 3.14075 -0.00283 3.13779 -0.00542 -0.00193 3.13804 2.11681 0.00097 -2.11430 -1.02676 3.14059 1.02532 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.003628 0.001072 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.166729e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 12 12 14 14 16 16 16 11 28 13 15 6 12 13 13 15 29 8 9 17 8 10 11 18 19 20 10 21 22 23 24 25 26 14 27 15 16 30 31 32 1.4708 0.9908 1.2625 1.2663 1.4924 1.3958 1.4171 1.4041 1.425 1.0251 1.5619 1.5693 1.1017 1.5497 1.5555 1.5462 1.1089 1.1032 1.1067 1.5554 1.104 1.104 1.1056 1.1074 1.1113 1.1034 1.3765 1.0941 1.4707 1.5084 1.1052 1.1038 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 6 6 12 13 13 15 4 4 4 8 8 9 8 8 8 10 10 11 6 6 6 7 7 19 6 6 6 10 10 21 7 7 7 9 9 23 1 1 1 7 7 25 4 4 14 2 2 4 12 12 15 3 3 5 14 14 14 30 30 31 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 28 12 13 13 15 29 29 8 9 17 9 17 17 10 11 18 11 18 18 7 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 7 25 26 25 26 26 14 27 27 4 5 5 15 16 16 5 14 14 30 31 32 31 32 32 108.8608 120.655 118.1175 121.2275 128.3558 115.26 116.3842 112.7545 113.4745 103.9843 106.12 110.1304 110.4372 103.1999 112.0447 110.8792 111.5108 111.1557 108.0561 105.1942 111.9742 110.048 111.8854 110.003 107.7424 106.0264 111.5885 109.3871 112.5237 110.7736 106.5697 104.6877 112.8607 109.4049 112.4397 110.4704 106.9944 112.5543 110.8624 104.0084 109.7773 111.1493 108.2982 124.2401 115.0266 120.733 123.6431 122.6211 113.7358 118.3812 123.5978 118.0209 120.3232 125.619 114.0578 110.7601 111.5347 110.7125 108.7156 106.2312 108.7128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 28 28 28 12 12 12 13 13 13 6 6 13 13 6 6 12 12 15 15 29 29 13 13 29 29 4 4 4 9 9 9 17 17 17 4 4 4 8 8 8 17 17 17 10 10 10 11 11 11 18 18 18 8 8 8 11 11 11 18 18 18 8 8 8 10 10 10 18 18 18 6 6 6 21 21 21 22 22 22 4 4 27 27 12 12 16 16 12 12 12 15 15 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 6 6 6 6 6 6 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 7 25 26 8 9 17 8 9 17 14 27 14 27 2 5 2 5 2 4 2 4 3 14 3 14 7 19 20 7 19 20 7 19 20 10 21 22 10 21 22 10 21 22 6 19 20 6 19 20 6 19 20 9 23 24 9 23 24 9 23 24 1 25 26 1 25 26 1 25 26 7 23 24 7 23 24 7 23 24 15 16 15 16 3 5 3 5 30 31 32 30 31 -63.1555 60.2374 176.4287 63.8571 -56.8334 -176.8643 -116.1578 123.1517 3.1208 -179.7788 0.4272 0.2365 -179.5575 -0.5074 179.5625 179.4776 -0.4525 -179.6175 0.3134 0.2563 -179.8128 179.9855 0.0587 0.1129 -179.8139 -145.3768 92.881 -26.9242 -20.5666 -142.3088 97.886 98.9751 -22.7671 -142.5723 121.4649 -1.3743 -119.0443 -2.8996 -125.7388 116.5912 -122.2405 114.9203 -2.7497 36.0382 157.8381 -82.4446 -84.0485 37.7514 157.4687 155.1305 -83.0696 36.6477 -37.867 -160.4658 80.5342 82.5851 -40.0137 -159.0136 -156.7676 80.6336 -38.3664 -61.2545 174.7499 54.9586 -176.3672 59.6372 -60.1541 61.1868 -62.8088 177.3999 25.1732 148.0453 -92.5023 147.4186 -89.7093 29.7431 -93.4044 29.4677 148.92 0.1724 -179.9467 179.9553 -0.1638 179.7742 -0.3035 -0.1134 179.8089 121.2961 0.0654 -121.1288 -58.8226 179.9467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12929999999994 AuxInfo=1/0/N:16,10,9,8,12,11,14,7,6,15,13,5,4,1,3,2/CRV:5.3,7.3,10.3,11.3,15.1,16.1/rA:32OO1O1NNCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s4;;s6s7;s6;s7s9;s1s7;s4;s2s4s5;s12;s3s5s14;s14;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s1;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.452294 0.000000 9.198174 4.569465 0.000000 5.421724 2.316647 4.076490 0.000000 7.616715 2.305247 2.264237 2.407876 0.000000 4.185555 2.800231 5.578377 1.502296 3.785548 0.000000 2.451787 5.232151 7.335760 3.577200 5.952048 2.491790 0.000000 2.924134 3.923773 6.317950 2.515781 4.742957 1.543525 1.542899 0.000000 4.503589 3.911460 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4.016805 6.418474 2.560415 4.766208 1.569257 2.462850 2.502625 0.000000 3.879250 5.286132 7.415942 3.601338 5.943829 2.495903 1.555479 2.433517 1.555392 0.000000 1.470810 5.466572 8.761794 4.670036 6.874317 3.213456 1.546154 2.567264 3.179388 2.563949 0.000000 6.160341 3.620030 3.635033 1.395811 2.707466 2.509954 4.185651 3.142991 3.102733 3.825005 5.419093 0.000000 6.045257 1.262484 3.664936 1.417074 1.404099 2.495762 4.890078 3.586871 3.655098 4.872392 5.560558 2.450978 0.000000 7.453252 4.168286 2.436320 2.450576 2.429482 3.802315 5.535988 4.424412 4.401962 5.159507 6.780213 1.376538 2.905942 0.000000 8.053135 3.683803 1.266258 2.864424 1.424997 4.356746 6.440827 5.157550 5.182745 6.184714 7.501695 2.445924 2.546629 1.470729 0.000000 8.504075 5.676467 2.932440 3.845666 3.814537 5.049106 6.404108 5.465186 5.412615 5.913744 7.789596 2.543240 4.414236 1.508397 2.553963 0.000000 3.898567 2.241488 5.975702 2.058062 3.827790 1.101660 3.049356 2.199441 2.209873 3.259976 3.286677 3.354172 2.434029 4.508212 4.753907 5.877907 0.000000 2.756494 6.067612 8.229023 4.516630 6.785140 3.423700 1.108891 2.203669 3.422793 2.212277 2.164037 4.724366 5.721181 6.002288 7.023024 6.681343 4.075629 0.000000 2.620514 3.867930 6.749175 3.097564 4.937737 2.224014 2.212092 1.103246 3.401560 3.402569 2.690695 3.888326 3.791058 5.050631 5.563290 6.172278 2.388661 2.723415 0.000000 3.885539 4.364605 5.941968 2.601251 4.602877 2.202160 2.190850 1.106727 3.071452 2.859198 3.490231 2.720758 3.748765 3.876044 4.771979 4.725439 3.040264 2.413429 1.784983 0.000000 5.497892 4.254483 5.915381 2.592818 4.538983 2.226284 3.394058 3.302824 1.104025 2.225692 4.257033 2.776196 3.674525 3.905317 4.748516 4.788507 2.929659 4.223274 4.264928 3.598555 0.000000 4.458277 4.140720 7.098567 3.277930 5.278822 2.198107 2.999328 3.216994 1.104035 2.203689 3.184979 4.041926 4.079466 5.280790 5.883270 6.365752 2.320970 4.037803 3.912254 3.989787 1.770020 0.000000 4.144872 6.110097 8.394294 4.595216 6.904979 3.427235 2.231176 3.417877 2.225866 1.105621 2.715642 4.843119 5.801890 6.150680 7.172316 6.847255 4.014134 2.730140 4.277962 3.919807 2.799166 2.425937 0.000000 4.673432 5.784967 7.174037 3.761040 6.020824 3.022045 2.188693 2.834596 2.202332 1.107379 3.488182 3.568281 5.146369 4.792700 6.002907 5.291621 3.981533 2.421925 3.895032 2.827013 2.423851 3.070006 1.778871 0.000000 2.135957 6.448456 9.652663 5.558093 7.822617 4.096949 2.188202 3.523839 3.688815 2.805448 1.111258 6.199203 6.519217 7.573863 8.388395 8.486045 4.227635 2.516264 3.763616 4.340614 4.689593 3.574739 2.517333 3.686323 0.000000 2.041169 4.820693 8.506136 4.394291 6.469004 2.916092 2.199783 2.793743 2.896212 2.827396 1.103369 5.350584 5.093876 6.690708 7.249988 7.835538 2.678105 3.093985 2.868140 3.860151 3.987096 2.592336 2.968073 3.885993 1.795058 0.000000 5.897277 4.466471 4.568383 2.106519 3.799405 2.635887 3.660071 2.941659 2.839527 3.157659 5.049885 1.094096 3.402800 2.152026 3.454624 2.788310 3.674000 4.048320 3.875620 2.393634 2.521844 3.905898 4.155332 2.663674 5.702396 5.157740 0.000000 0.990816 6.572215 9.709886 5.866680 7.912184 4.597239 2.719016 3.396332 4.960881 4.161042 2.021683 6.522243 6.681434 7.795108 8.501667 8.721536 4.666485 2.548995 3.023005 4.018680 6.002997 5.141187 4.403929 4.788446 2.402732 2.874895 6.143080 0.000000 7.980760 2.525792 2.525887 3.280973 1.025085 4.547238 6.905930 5.529889 5.608700 6.851872 7.601416 3.732530 2.061718 3.356218 2.092770 4.634104 4.440364 7.667905 5.627391 5.496122 5.411264 6.000163 7.786001 6.996529 8.576471 7.113419 4.824157 8.599198 0.000000 9.372192 6.145923 2.916101 4.486473 4.161423 5.728348 7.219690 6.338965 5.934342 6.559317 8.566339 3.270928 4.909985 2.162960 2.842186 1.105156 6.501241 7.563797 7.081911 5.688488 5.155897 6.802182 7.414562 5.946612 9.222879 8.531433 3.562056 9.640886 4.867790 0.000000 8.231235 6.180986 4.017456 4.073250 4.600749 5.024632 5.986193 5.264104 5.178415 5.418332 7.450827 2.677956 4.936107 2.171600 3.491308 1.103774 5.981838 6.138482 6.080744 4.458619 4.561590 6.195815 6.296001 4.643632 8.045048 7.618179 2.463549 8.359756 5.507025 1.795135 0.000000 8.971786 6.150363 2.913342 4.485575 4.162162 5.725432 7.008377 5.963223 6.278838 6.706996 8.404920 3.269492 4.911858 2.162367 2.840954 1.105163 6.515128 7.193256 6.542086 5.121051 5.758449 7.254956 7.689052 6.075367 9.154673 8.504758 3.561519 9.131631 4.869237 1.767920 1.795109 0.000000 1.0697049 0.2692362 0.2373463 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= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7497 LenP2D= 24977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.46D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 187 187 187 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -762.574680437703 -762.292883132839 0.281797304865 -762.847756285906 -0.554873153067 -762.918408866780 -0.070652580874 -762.984936513963 -0.066527647183 -762.997485876716 -0.012549362752 -762.998659516655 -0.001173639939 -762.998785345990 -0.000125829335 -762.998800637127 -0.000015291137 -762.998792406779 0.000008230347 -762.998792228743 0.000000178036 -762.998792630717 -0.000000401974 -762.998792795172 -0.000000164455 -762.998792837819 -0.000000042647 -762.998792839269 -0.000000001450 -762.998792839390 -0.000000000121 -762.998792839411 -0.000000000020 -762.998792839394 0.000000000017 -762.998792839 18 7.599769045585e+02 -4.042862652244e+03 1.389113444874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.52266279e+00 1.78486246e+00 1.84149162e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009239145 -0.018432153 -0.016332695 -0.020188016 -0.062798480 0.011894831 0.076714606 0.019230467 -0.013647748 0.005342083 0.001218305 -0.001325482 -0.018178112 0.012178902 0.000689169 0.011890126 -0.014241698 0.002050200 -0.006751827 0.005019331 0.001467784 -0.004367024 -0.006303409 -0.010154086 -0.002634054 -0.004229898 0.011206183 -0.000015752 0.010888354 0.003186852 0.001479719 -0.000700272 0.005310947 -0.014589627 -0.016562276 0.004262307 0.017054924 0.048465381 -0.009261597 0.012371277 0.006411666 -0.002523555 -0.065486655 -0.029599408 0.013543410 0.007550331 0.009640447 -0.002441433 0.007576604 0.014273340 -0.002868396 -0.003355155 -0.001794756 0.001187145 -0.000083655 0.003459110 0.001856355 0.003525739 0.000314818 0.001707465 0.001831203 -0.001291419 -0.001135103 -0.000955998 -0.000059634 -0.001569391 -0.002339182 0.000771157 0.000045302 0.001727242 0.001081822 -0.000227286 0.000339976 0.004361961 0.006883493 0.002801874 0.004506251 0.004075297 0.003041761 -0.002509058 -0.000174038 0.000020561 0.008770491 -0.007413218 -0.003766182 0.004942378 -0.000103695 0.002257604 0.000612897 0.000832709 -0.005478210 0.002113789 0.000481521 0.001902963 0.000261596 -0.001503249 0.076714606 0.015358787 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -763.014676106147 -763.014742354026 -0.000066247879 -763.014740817228 0.000001536797 -763.014693522111 0.000047295118 -763.014693476466 0.000000045644 -763.014693812270 -0.000000335804 -763.014693934475 -0.000000122205 -763.014693983876 -0.000000049400 -763.014693987582 -0.000000003706 -763.014693987906 -0.000000000324 -763.014693987909 -0.000000000004 -763.014693987902 0.000000000008 -763.014693988 12 7.594188887170e+02 -4.025581982116e+03 1.380729855863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13237 0.85947 0.94881 0.90537 1.28198 1.12947 1.02021 0.48086 0.39801 0.26980 1.13252 0.85919 0.97281 0.85772 1.24479 1.06478 1.07233 0.40414 0.25934 0.39672 1.13253 0.85917 0.97480 0.85643 1.02927 1.31541 1.02789 0.21754 0.45511 0.37978 1.15919 0.83104 0.82565 0.71283 0.97773 0.96681 1.14337 0.12587 0.01974 0.42006 1.15921 0.83104 0.83171 0.73186 0.97245 0.99876 1.14328 0.10336 0.17702 0.45947 1.17438 0.81407 0.73357 0.57835 0.72747 0.98187 0.87372 -0.02161 0.13637 0.05627 1.17437 0.81411 0.72738 0.55901 0.86709 0.87517 0.86589 0.02012 0.08900 0.13151 1.17430 0.81416 0.72377 0.65235 0.86669 0.91166 0.88385 0.09537 0.21530 0.14025 1.17430 0.81423 0.72369 0.64275 0.89992 0.87667 0.88159 0.19323 0.15419 0.14428 1.17432 0.81422 0.72362 0.63584 0.88843 0.89122 0.87132 0.18122 0.14866 0.13977 1.17443 0.81422 0.74265 0.62587 0.90377 0.90227 0.77057 0.17369 0.17688 0.08894 1.17438 0.81406 0.76178 0.46751 0.95055 0.85892 0.78691 0.06345 0.15034 0.22721 1.17444 0.81438 0.79181 0.12842 0.84908 0.86543 0.79443 0.13422 0.08991 0.15791 1.17431 0.81404 0.74779 0.41731 0.89633 0.89792 0.81653 -0.10103 -0.10824 0.22256 1.17453 0.81399 0.79008 0.25280 0.86917 0.86916 0.75426 0.07911 0.13139 0.17181 1.17419 0.81434 0.72385 0.73228 0.92880 0.86614 0.93798 0.19677 0.15239 0.23997 0.51167 0.19660 0.51740 0.25800 0.50984 0.22756 0.51554 0.24887 0.51432 0.24588 0.51526 0.23303 0.51366 0.26107 0.51496 0.27023 0.51549 0.28749 0.51823 0.25072 0.51537 0.21708 0.49061 0.17648 0.48180 0.15897 0.50560 0.24608 0.51063 0.28295 0.50555 0.24579 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 O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.426353 -0.264324 -0.247937 -0.182278 -0.408165 -0.054461 -0.123642 -0.477695 -0.504857 -0.468611 -0.373290 -0.255096 0.199961 0.222482 0.093713 -0.766712 0.291726 0.224598 0.262604 0.235594 0.239805 0.251718 0.225268 0.214807 0.197026 0.231043 0.267547 0.332910 0.359222 0.248321 0.206416 0.248659 0.00000 -1.72326734e+00 2.09982293e+00 2.41741275e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3801 5.3372 0.6144 6.9317 -109.6079 -99.9775 -92.9256 -9.4950 1.3494 -2.0872 -8.7709 0.8595 7.9114 -9.4950 1.3494 -2.0872 -115.3333 18.4185 -5.3973 35.8110 35.4424 7.1578 -6.0620 -3.4818 -1.6847 13.4691 -5027.8880 -1100.7848 -384.5998 -278.0002 139.6846 -55.7455 -13.3693 46.7437 -22.2127 -897.7505 -742.7919 -244.4434 -70.3489 -17.5054 -23.0583 0 -763.014694 6.257E-9 1.341E-5 -6.520934,0.6390027,5.8819312,-7.0593035,1.0032237,-1.5518149 C01 [X(C11H16N2O3)] -1.7232673 2.0998229 0.2417413 @ -0.000000343 -0.000035412 -0.000010207 -0.000000867 -0.000026994 -0.000002501 0.000019511 0.000003863 0.000004521 0.000032518 0.000007769 0.000007171 -0.000001599 0.000020898 0.000005956 -0.000025164 -0.000005171 0.000029730 -0.000010842 -0.000019940 0.000015272 -0.000007919 0.000004996 -0.000018394 0.000024959 -0.000018299 -0.000015383 0.000017747 0.000022763 -0.000036008 0.000025125 0.000007318 0.000007925 -0.000020636 -0.000020724 0.000002758 -0.000010029 0.000035570 -0.000004539 0.000013162 0.000017060 0.000003206 -0.000023307 -0.000014007 -0.000023810 0.000002298 0.000015440 -0.000003661 0.000008565 -0.000002929 0.000001034 -0.000004077 0.000004008 -0.000007681 0.000001374 0.000003288 0.000002876 -0.000002695 0.000005591 -0.000003169 0.000002131 0.000002037 0.000005736 -0.000004572 -0.000001479 -0.000009571 -0.000007204 -0.000002923 0.000017367 -0.000012392 -0.000017341 0.000011419 -0.000005933 -0.000010463 0.000004879 -0.000002253 -0.000001669 0.000004636 0.000001864 0.000000694 0.000004968 -0.000003265 0.000015590 -0.000000114 0.000007896 0.000003472 -0.000002046 -0.000005578 0.000002066 0.000003063 -0.000006391 0.000001301 0.000001983 -0.000002084 0.000003627 0.000002586 208.12929999999994 AuxInfo=1/0/N:16,10,9,8,12,11,14,7,6,15,13,5,4,1,3,2/CRV:5.3,7.3,10.3,11.3,15.1,16.1/rA:32OO1O1NNCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s4;;s6s7;s6;s7s9;s1s7;s4;s2s4s5;s12;s3s5s14;s14;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s1;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000271315 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:16,10,9,8,12,11,14,7,6,15,13,5,4,1,3,2/CRV:5.3,7.3,10.3,11.3,15.1,16.1/rA:32OO1O1NNCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s4;;s6s7;s6;s7s9;s1s7;s4;s2s4s5;s12;s3s5s14;s14;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s1;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22034.inp" -scrdir="/scratch/" chk=000271315-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 000271315 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000299 0.000054 0.102829 0.030561 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.021535e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1122.4185419820 192 448 192 60 60 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 32 32 32 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 0 208.12929999999994 AuxInfo=1/0/N:16,10,9,8,12,11,14,7,6,15,13,5,4,1,3,2/CRV:5.3,7.3,10.3,11.3,15.1,16.1/rA:32OO1O1NNCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s4;;s6s7;s6;s7s9;s1s7;s4;s2s4s5;s12;s3s5s14;s14;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s1;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.814684 0.000000 9.276820 4.674100 0.000000 5.337422 2.363109 4.128050 0.000000 7.342092 2.340206 2.335816 2.362497 0.000000 4.002755 2.832333 5.620403 1.492424 3.739090 0.000000 2.509655 5.144497 7.686840 3.741236 6.055357 2.471820 0.000000 3.046020 3.920931 6.388598 2.543627 4.706113 1.561894 1.549711 0.000000 4.412884 4.016806 6.418473 2.560415 4.766208 1.569257 2.462850 2.502625 0.000000 3.879250 5.286132 7.415942 3.601338 5.943829 2.495903 1.555479 2.433517 1.555392 0.000000 1.470809 5.466572 8.761794 4.670036 6.874317 3.213456 1.546154 2.567264 3.179389 2.563949 0.000000 6.160341 3.620030 3.635033 1.395811 2.707466 2.509955 4.185651 3.142992 3.102732 3.825005 5.419093 0.000000 6.045256 1.262485 3.664936 1.417074 1.404099 2.495762 4.890078 3.586871 3.655098 4.872392 5.560558 2.450978 0.000000 7.453252 4.168287 2.436320 2.450576 2.429482 3.802316 5.535989 4.424413 4.401962 5.159508 6.780214 1.376538 2.905941 0.000000 8.053135 3.683803 1.266258 2.864425 1.424997 4.356747 6.440827 5.157551 5.182745 6.184715 7.501695 2.445925 2.546628 1.470729 0.000000 8.504074 5.676468 2.932441 3.845665 3.814537 5.049106 6.404108 5.465187 5.412614 5.913744 7.789596 2.543240 4.414235 1.508397 2.553963 0.000000 3.898567 2.241489 5.975702 2.058062 3.827790 1.101661 3.049356 2.199442 2.209873 3.259976 3.286677 3.354173 2.434029 4.508212 4.753907 5.877907 0.000000 2.756493 6.067611 8.229022 4.516629 6.785140 3.423699 1.108891 2.203669 3.422793 2.212277 2.164037 4.724365 5.721180 6.002288 7.023024 6.681342 4.075629 0.000000 2.620513 3.867930 6.749175 3.097564 4.937737 2.224013 2.212092 1.103246 3.401561 3.402569 2.690694 3.888326 3.791058 5.050632 5.563290 6.172278 2.388662 2.723414 0.000000 3.885539 4.364606 5.941968 2.601251 4.602877 2.202159 2.190850 1.106727 3.071453 2.859198 3.490231 2.720758 3.748764 3.876044 4.771979 4.725439 3.040265 2.413429 1.784982 0.000000 5.497892 4.254483 5.915381 2.592818 4.538983 2.226284 3.394059 3.302824 1.104024 2.225692 4.257033 2.776195 3.674525 3.905317 4.748516 4.788507 2.929659 4.223274 4.264928 3.598555 0.000000 4.458276 4.140721 7.098568 3.277930 5.278823 2.198108 2.999327 3.216994 1.104036 2.203688 3.184979 4.041926 4.079466 5.280791 5.883271 6.365752 2.320970 4.037802 3.912254 3.989787 1.770020 0.000000 4.144872 6.110097 8.394294 4.595216 6.904978 3.427235 2.231176 3.417877 2.225866 1.105621 2.715643 4.843118 5.801890 6.150680 7.172316 6.847254 4.014135 2.730141 4.277962 3.919807 2.799165 2.425937 0.000000 4.673432 5.784968 7.174038 3.761041 6.020825 3.022045 2.188694 2.834597 2.202332 1.107379 3.488183 3.568281 5.146369 4.792701 6.002908 5.291622 3.981533 2.421925 3.895032 2.827013 2.423851 3.070006 1.778871 0.000000 2.135957 6.448456 9.652663 5.558093 7.822617 4.096948 2.188202 3.523838 3.688815 2.805447 1.111258 6.199203 6.519216 7.573863 8.388394 8.486045 4.227635 2.516264 3.763616 4.340613 4.689593 3.574738 2.517333 3.686322 0.000000 2.041168 4.820693 8.506136 4.394292 6.469005 2.916093 2.199783 2.793743 2.896213 2.827396 1.103369 5.350585 5.093877 6.690709 7.249988 7.835538 2.678106 3.093985 2.868140 3.860151 3.987096 2.592336 2.968074 3.885994 1.795058 0.000000 5.897276 4.466471 4.568384 2.106518 3.799405 2.635887 3.660071 2.941659 2.839526 3.157659 5.049885 1.094095 3.402799 2.152026 3.454625 2.788311 3.674000 4.048319 3.875620 2.393634 2.521843 3.905897 4.155331 2.663674 5.702395 5.157740 0.000000 0.990816 6.572215 9.709886 5.866680 7.912185 4.597238 2.719016 3.396332 4.960881 4.161042 2.021682 6.522243 6.681435 7.795108 8.501667 8.721536 4.666486 2.548995 3.023005 4.018680 6.002998 5.141187 4.403930 4.788446 2.402732 2.874895 6.143080 0.000000 7.980760 2.525792 2.525887 3.280973 1.025085 4.547239 6.905930 5.529889 5.608700 6.851872 7.601416 3.732531 2.061718 3.356218 2.092770 4.634104 4.440364 7.667904 5.627392 5.496123 5.411264 6.000163 7.786000 6.996529 8.576471 7.113420 4.824156 8.599198 0.000000 9.372191 6.145923 2.916101 4.486473 4.161422 5.728348 7.219691 6.338966 5.934342 6.559317 8.566339 3.270929 4.909985 2.162960 2.842187 1.105157 6.501241 7.563797 7.081912 5.688489 5.155897 6.802182 7.414561 5.946612 9.222879 8.531434 3.562057 9.640886 4.867790 0.000000 8.231235 6.180986 4.017457 4.073249 4.600749 5.024633 5.986193 5.264105 5.178414 5.418332 7.450827 2.677956 4.936106 2.171601 3.491309 1.103774 5.981838 6.138481 6.080744 4.458619 4.561590 6.195815 6.296001 4.643632 8.045048 7.618179 2.463550 8.359757 5.507026 1.795136 0.000000 8.971785 6.150363 2.913342 4.485574 4.162162 5.725432 7.008377 5.963223 6.278838 6.706996 8.404920 3.269492 4.911857 2.162367 2.840954 1.105163 6.515128 7.193255 6.542086 5.121051 5.758449 7.254956 7.689052 6.075367 9.154673 8.504758 3.561519 9.131631 4.869237 1.767920 1.795109 0.000000 C11H16N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:16,10,9,8,12,11,14,7,6,15,13,5,4,1,3,2/CRV:5.3,7.3,10.3,11.3,15.1,16.1/rA:32OO1O1NNCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s4;;s6s7;s6;s7s9;s1s7;s4;s2s4s5;s12;s3s5s14;s14;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s1;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0697049 0.2692362 0.2373463 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= 8256 NPrTT= 42000 LenC2= 7497 LenP2D= 24977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.46D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 186 187 187 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -762.587211905263 -762.665100031475 -0.077888126212 -762.779717817454 -0.114617785980 -761.968475307244 0.811242510210 -762.967393628637 -0.998918321393 -763.008733999854 -0.041340371217 -763.013901882174 -0.005167882320 -763.014582172376 -0.000680290202 -763.014629443626 -0.000047271250 -763.014633846442 -0.000004402815 -763.014682220893 -0.000048374452 -763.014682178282 0.000000042611 -763.014682401811 -0.000000223528 -763.014682579483 -0.000000177672 -763.014682616714 -0.000000037231 -763.014682620046 -0.000000003332 -763.014682620146 -0.000000000100 -763.014682620178 -0.000000000033 -763.014682620176 0.000000000002 -763.014682620 19 7.594189721869e+02 -4.025582092858e+03 1.380729896069e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256534. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.00D-15 1.01D-09 XBig12= 3.78D+02 1.45D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.00D-15 1.01D-09 XBig12= 2.30D+02 2.68D+00. 96 vectors produced by pass 2 Test12= 8.00D-15 1.01D-09 XBig12= 4.99D-01 7.17D-02. 96 vectors produced by pass 3 Test12= 8.00D-15 1.01D-09 XBig12= 3.42D-04 1.59D-03. 60 vectors produced by pass 4 Test12= 8.00D-15 1.01D-09 XBig12= 4.11D-08 1.89D-05. 7 vectors produced by pass 5 Test12= 8.00D-15 1.01D-09 XBig12= 3.42D-12 1.88D-07. 2 vectors produced by pass 6 Test12= 8.00D-15 1.01D-09 XBig12= 1.11D-15 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 453 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.719 6.647 136.766 7.289 3.464 97.749 347.201 26.861 255.056 24.503 13.234 159.173 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1915S 2018-03-16T02:20:12.000+01:00 -18.76786 -18.75035 -18.74440 -14.07116 -14.05326 -10.04692 -10.01545 -9.97138 -9.95589 -9.95282 -9.93370 -9.92177 -9.91539 -9.91474 -9.90811 -9.90305 -0.98773 -0.95344 -0.93410 -0.90190 -0.85383 -0.78079 -0.74719 -0.68490 -0.66519 -0.65232 -0.62104 -0.61718 -0.58783 -0.53820 -0.52353 -0.51662 -0.48663 -0.47317 -0.45824 -0.44012 -0.43098 -0.42825 -0.40480 -0.39491 -0.38514 -0.37990 -0.37817 -0.36807 -0.35891 -0.35545 -0.34298 -0.33466 -0.33124 -0.33053 -0.31632 -0.31098 -0.30495 -0.29324 -0.27624 -0.24413 -0.23983 -0.22804 -0.21358 -0.20708 -0.07799 -0.03590 0.02921 0.04537 0.05212 0.05385 0.07581 0.07860 0.08878 0.09476 0.10016 0.10418 0.10667 0.11510 0.12146 0.13387 0.13770 0.14411 0.15021 0.16000 0.16261 0.17246 0.18048 0.18736 0.19174 0.19508 0.19671 0.21099 0.21934 0.22846 0.23330 0.23983 0.24912 0.25588 0.26288 0.26719 0.27282 0.28346 0.29455 0.30142 0.30579 0.30949 0.33376 0.33420 0.34854 0.35192 0.35667 0.36755 0.36973 0.37996 0.39498 0.40324 0.40998 0.41639 0.43108 0.44338 0.45573 0.46161 0.46696 0.47239 0.49434 0.50309 0.51057 0.52300 0.53331 0.54321 0.55375 0.56688 0.61126 0.62761 0.63151 0.64740 0.66771 0.70790 0.73886 0.76442 0.78395 0.80215 0.80317 0.81307 0.82618 0.83449 0.83575 0.86268 0.87954 0.89216 0.91613 0.93879 0.96052 0.97364 0.98678 1.00331 1.01536 1.02472 1.03710 1.06248 1.06858 1.08966 1.09893 1.10207 1.14214 1.16365 1.16552 1.18816 1.21816 1.23337 1.27147 1.28284 1.32524 1.36480 1.38749 1.44258 1.54436 1.64297 1.67281 1.70668 22.31734 22.39822 22.43918 22.53855 22.54367 22.60166 22.61274 22.62015 22.65667 22.66721 22.72262 31.45830 31.48145 41.47524 41.53956 41.55930 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 O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.426357 -0.264335 -0.247939 -0.182257 -0.408210 -0.054264 -0.123755 -0.477722 -0.504956 -0.468517 -0.373241 -0.255146 0.199950 0.222521 0.093729 -0.766743 0.291696 0.224600 0.262614 0.235594 0.239796 0.251729 0.225266 0.214776 0.197025 0.231050 0.267551 0.332908 0.359235 0.248325 0.206420 0.248658 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 O O O N N C C C C C C C C C C C -0.093449 -0.264335 -0.247939 -0.182257 -0.048975 0.237432 0.100845 0.020486 -0.013431 -0.028475 0.054834 0.012405 0.199950 0.222521 0.093729 -0.063340 0.00000 1.67293624e+00 -2.15046430e+00 1.18986186e-01 1.90718808e+02 6.64724092e+00 1.36766324e+02 7.28855552e+00 3.46443813e+00 9.77489695e+01 -21.5141 -7.4928 -0.0008 -0.0004 0.0001 6.3936 22.2900 40.2108 50.8570 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7492 40.0620 50.8215 90.6168 103.6319 121.2876 148.2245 159.2990 181.3112 216.6482 275.4723 281.6669 286.6097 304.9858 350.7281 380.0953 383.9386 449.4217 464.2863 465.9643 520.6697 591.9913 630.0624 650.6723 699.9342 704.5743 716.7828 745.7749 779.6976 802.7491 828.5533 850.9147 890.7177 895.0575 909.9559 925.2755 959.8793 978.9274 999.1606 1023.0298 1047.4063 1049.8112 1071.6766 1089.0075 1106.3279 1134.1362 1137.4491 1163.8085 1177.8209 1218.4310 1230.4132 1243.4516 1260.6490 1287.4851 1298.4679 1309.2529 1314.6829 1329.7866 1337.3547 1356.1606 1363.4688 1376.1002 1377.9716 1407.0141 1434.5300 1449.3995 1465.8798 1469.5493 1473.3609 1474.7056 1483.2573 1615.7075 1637.3298 1663.7451 2957.7843 2980.3741 2986.0109 2991.7077 3005.5322 3015.2656 3047.4718 3060.3684 3066.9896 3070.0587 3074.6803 3084.5848 3092.8070 3153.9225 3525.8614 3560.0990 4.3549 3.6190 6.7772 3.6902 3.5820 1.1042 2.6863 3.3042 4.7073 3.4993 3.6336 3.5468 3.3346 1.1995 2.1768 7.8329 3.6731 3.4200 4.8316 3.4453 3.8022 5.1160 3.1014 2.7449 2.4015 4.1787 4.8607 5.9459 2.1703 2.2618 2.7677 2.5983 1.5626 1.6723 2.8094 2.2358 2.6694 1.6911 1.9296 1.8241 1.6105 1.4636 2.5244 1.4925 3.0637 1.5061 2.6882 1.6803 1.5478 4.4301 1.3804 1.4810 2.2438 1.2796 1.2264 1.3941 1.4213 1.3755 2.0571 1.3630 1.7303 1.2821 2.0213 1.2700 2.3193 1.0436 1.0831 1.0866 1.0813 1.0894 1.0948 6.2172 8.9056 6.0632 1.0685 1.0715 1.0362 1.0663 1.0704 1.0666 1.0997 1.0907 1.0975 1.0968 1.1012 1.0967 1.1004 1.0927 1.0769 1.0661 0.0010 0.0034 0.0103 0.0179 0.0227 0.0096 0.0348 0.0494 0.0912 0.0968 0.1625 0.1658 0.1614 0.0657 0.1578 0.6667 0.3190 0.4070 0.6136 0.4407 0.6073 1.0564 0.7254 0.6847 0.6932 1.2222 1.4714 1.9484 0.7774 0.8587 1.1195 1.1085 0.7304 0.7894 1.3706 1.1278 1.4491 0.9548 1.1350 1.1248 1.0410 0.9504 1.7082 1.0428 2.2094 1.1414 2.0492 1.3409 1.2651 3.8749 1.2313 1.3492 2.1009 1.2497 1.2183 1.4080 1.4473 1.4331 2.1677 1.4769 1.8952 1.4304 2.2613 1.4813 2.8121 1.2917 1.3712 1.3826 1.3829 1.3959 1.4191 9.5624 14.0665 9.8884 5.5076 5.6077 5.4434 5.6229 5.6970 5.7133 6.0174 6.0185 6.0824 6.0906 6.1336 6.1478 6.2016 6.4039 7.8877 7.9613 0.5267 0.1307 0.7050 4.3891 0.0683 0.3040 2.2397 2.0803 3.9991 4.5858 7.6798 20.6742 2.9428 157.7869 6.7217 15.4261 4.3180 7.6439 9.0068 14.3125 4.7553 12.0281 7.2682 1.5450 7.8307 3.8171 4.7111 4.9788 111.2620 10.0201 2.5809 1.7503 3.8584 22.0046 5.0285 6.1357 79.7748 36.8963 3.1669 9.7882 6.5448 7.3767 2.3526 7.5457 22.6022 11.2821 3.2537 12.2340 30.6686 17.4575 0.9148 7.0518 120.8756 10.8025 1.7983 13.6491 25.3623 1.1561 54.1436 16.7351 39.7926 8.6823 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