Gaussian 09 GINC-KIMIK2032 CBGUSER 000235442 EM64L-G09RevD.01 17-Dec-2017 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 236.13939999999985 0 1 AuxInfo=1/0/N:17,18,12,15,16,11,9,7,8,10,13,14,6,5,3,4,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:36OOO1O1NNC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s5s9;s6s7;s9;s1s3s8;s2s4s10;s1;s2;s15;s16;s5;s11;s11;s12;s12;s12;s6;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9990.inp" -scrdir="/scratch/" chk=000235442.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 000235442 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 16 16 16 16 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 15.9949146 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 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 0 0 0 0 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 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 13 15 14 16 13 14 7 10 19 11 25 26 8 11 9 13 10 12 14 20 21 22 23 24 17 27 28 18 29 30 31 32 33 34 35 36 1.3798 1.463 1.3869 1.462 1.2192 1.2109 1.3664 1.4175 1.0126 1.491 1.0175 1.0163 1.4269 1.495 1.4281 1.4472 1.4107 1.469 1.4505 1.1185 1.124 1.1034 1.1045 1.1045 1.5148 1.1049 1.1049 1.5144 1.105 1.105 1.0958 1.0973 1.1006 1.096 1.0972 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 7 7 10 11 11 25 5 5 8 7 7 9 8 8 10 5 5 9 6 6 6 7 7 20 9 9 9 22 22 23 1 1 3 2 2 4 1 1 1 17 17 27 2 2 2 18 18 29 15 15 15 31 31 32 16 16 16 34 34 35 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 10 19 19 25 26 26 8 11 11 9 13 13 10 12 12 9 14 14 7 20 21 20 21 21 22 23 24 23 24 24 3 8 8 4 10 10 17 27 28 27 28 28 18 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 117.4101 117.6632 109.0922 127.0207 123.8441 110.3058 110.2704 107.1158 108.3492 124.1515 127.4746 107.6075 123.3379 129.0439 106.8175 127.0497 126.1302 108.1293 123.2668 128.6023 109.509 109.7125 114.5602 108.7709 108.8741 105.2183 111.0001 112.4795 111.5936 107.1015 105.7512 108.5881 120.6724 111.9367 127.3906 121.4937 109.5083 128.997 109.7495 108.7359 100.7488 112.5964 113.3213 110.9685 109.8068 108.519 100.8185 112.6255 113.3679 110.9729 111.529 111.5582 110.9567 107.921 107.555 107.112 111.5199 111.637 111.0383 107.8931 107.452 107.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 13 13 13 16 16 14 14 14 10 10 19 19 7 7 19 19 25 25 25 26 26 26 5 5 11 11 5 5 5 8 8 8 7 7 13 13 7 7 9 9 8 8 12 12 8 8 8 10 10 10 5 5 9 9 1 1 1 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 15 15 15 14 14 16 16 16 7 7 7 7 10 10 10 10 11 11 11 11 11 11 8 8 8 8 11 11 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 8 17 27 28 4 10 18 29 30 8 11 8 11 9 14 9 14 7 20 21 7 20 21 9 13 9 13 6 20 21 6 20 21 10 12 10 12 1 3 1 3 5 14 5 14 22 23 24 22 23 24 2 4 2 4 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 -1.8361 178.3514 -79.5166 44.0476 160.7282 -2.1453 178.1859 -78.2692 45.2259 161.8614 -0.3144 -178.6231 -177.9844 3.7069 0.6179 -178.9661 178.3782 -1.2059 -80.8055 159.8815 41.8266 161.0834 41.7705 -76.2844 -0.1021 178.805 178.1343 -2.9587 -31.2399 88.6516 -157.1947 150.783 -89.3255 24.8282 0.4751 -178.9587 -178.3493 2.2169 178.9551 -0.8419 -2.3862 177.8168 -0.6643 178.8906 178.7762 -1.6688 75.9909 -164.0268 -41.697 -103.3381 16.6442 138.9741 -2.1338 178.2296 178.3721 -1.2646 -171.0987 -50.3334 69.0137 67.6308 -171.6039 -52.2569 -59.3479 61.4174 -179.2355 -171.6334 -50.8554 68.5604 67.3127 -171.9093 -52.4935 -59.7364 61.0416 -179.5426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9122 LenP2D= 29065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.63D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00104 0.00462 0.00569 0.00606 0.00779 0.00861 0.01147 0.01392 0.01467 0.01545 0.01642 0.01647 0.01792 0.01842 0.01953 0.02347 0.03718 0.04323 0.04930 0.05076 0.05095 0.05594 0.05657 0.05684 0.05784 0.05830 0.05844 0.06173 0.06360 0.06716 0.07282 0.07628 0.09799 0.11600 0.11635 0.12761 0.13280 0.13780 0.13812 0.15948 0.15991 0.15999 0.16000 0.16002 0.16005 0.16006 0.16019 0.16062 0.16076 0.16455 0.21665 0.21881 0.22103 0.23739 0.24009 0.24532 0.24997 0.25000 0.25045 0.25093 0.25167 0.25296 0.25627 0.29237 0.30793 0.30902 0.30995 0.31655 0.31942 0.32417 0.33070 0.33134 0.33149 0.33150 0.33195 0.33246 0.33356 0.33497 0.33606 0.33847 0.33986 0.34107 0.34137 0.34176 0.35965 0.36715 0.37526 0.38249 0.38570 0.40082 0.41272 0.42903 0.43826 0.44720 0.44912 0.45683 0.48270 0.49786 0.50290 0.91998 0.97247 RFO step: Lambda=-3.45735721D-08. 1 2 0.00094369 0.00000052 0.00000043 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.65323 2.82131 2.68128 2.81632 2.39222 2.37972 2.57457 2.66011 1.93596 2.79997 1.93409 1.93056 2.69413 2.85878 2.73794 2.76433 2.67408 2.84322 2.75272 2.09087 2.09299 2.08744 2.07995 2.08778 2.89460 2.08659 2.08289 2.89507 2.08668 2.08315 2.09036 2.08600 2.08411 2.09032 2.08613 2.08417 2.02552 2.02448 1.93063 2.13057 2.22198 1.99720 2.00136 1.95595 1.87718 2.09405 2.31192 1.88239 2.12284 2.27794 1.85137 2.23558 2.19624 1.88320 2.11750 2.28248 1.92773 1.91326 1.99164 1.89900 1.89987 1.82822 1.93210 1.92939 1.93301 1.91023 1.84812 1.90919 2.13347 1.96990 2.17979 2.13962 1.91929 2.22425 1.93513 1.89720 1.80805 1.94017 1.95390 1.92455 1.93503 1.89443 1.81252 1.93896 1.95563 1.92264 1.91661 1.93520 1.93166 1.88896 1.88880 1.90147 1.91672 1.93678 1.93079 1.88934 1.88817 1.90087 -0.01721 3.13070 -1.50527 0.63244 2.67912 -0.02673 3.12152 -1.51743 0.61685 2.66236 -0.00098 -3.13433 -3.13999 0.00985 0.00091 -3.13856 3.13976 0.00028 -1.63944 2.55145 0.50750 2.34845 0.25616 -1.78779 0.00067 -3.13645 3.13258 -0.00454 -0.16898 1.93187 -2.36847 2.98326 -1.19906 0.78378 -0.00012 -3.14098 3.13647 -0.00440 -3.13192 0.01619 0.01527 -3.11981 -0.00046 3.13874 3.14043 -0.00355 1.01042 3.13012 -1.03408 -2.13031 -0.01061 2.10838 -0.00659 -3.14112 3.13767 0.00314 -3.05216 -0.96548 1.14676 1.11849 -3.07801 -0.96577 -1.04252 1.04417 -3.12678 -3.06432 -0.97609 1.13586 1.11074 -3.08422 -0.97226 -1.04814 1.04009 -3.13114 0.00003 0.00000 0.00004 0.00000 0.00007 0.00003 0.00000 0.00000 0.00000 0.00005 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00004 -0.00003 0.00004 -0.00003 0.00006 -0.00001 -0.00001 0.00000 -0.00002 0.00009 0.00007 0.00006 0.00001 -0.00007 0.00006 0.00000 -0.00006 -0.00003 0.00005 -0.00002 0.00003 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00006 -0.00003 0.00000 0.00026 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0.00005 0.00004 0.00003 0.00015 0.00014 0.00013 0.00026 0.00025 0.00022 0.00027 0.00026 0.00023 0.00034 0.00033 0.00030 0.00003 0.00001 0.00004 0.00002 0.00003 0.00003 0.00001 0.00001 0.00000 0.00010 0.00002 0.00001 -0.00002 0.00001 -0.00004 -0.00006 0.00002 0.00005 -0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00002 0.00000 -0.00007 -0.00007 -0.00002 -0.00001 0.00003 -0.00002 0.00004 -0.00005 0.00000 -0.00003 0.00005 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00011 0.00002 -0.00001 0.00001 0.00011 -0.00002 -0.00004 -0.00003 -0.00003 0.00009 0.00003 0.00007 -0.00001 -0.00007 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00004 -0.00002 0.00000 0.00005 -0.00003 -0.00002 0.00002 -0.00004 0.00000 -0.00002 -0.00001 0.00003 0.00003 -0.00003 -0.00002 0.00001 -0.00001 0.00003 0.00003 0.00012 0.00014 -0.00014 -0.00016 -0.00011 0.00007 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0.00049 0.00049 2.65329 2.82129 2.68136 2.81631 2.39231 2.37974 2.57456 2.66013 1.93594 2.80016 1.93418 1.93064 2.69412 2.85871 2.73796 2.76426 2.67404 2.84324 2.75272 2.09085 2.09301 2.08742 2.07995 2.08779 2.89463 2.08659 2.08289 2.89509 2.08667 2.08316 2.09037 2.08601 2.08410 2.09032 2.08614 2.08417 2.02548 2.02448 1.93062 2.13085 2.22172 1.99702 2.00111 1.95576 1.87715 2.09415 2.31184 1.88245 2.12273 2.27800 1.85131 2.23555 2.19633 1.88325 2.11744 2.28249 1.92770 1.91330 1.99155 1.89896 1.89997 1.82826 1.93210 1.92936 1.93295 1.91035 1.84818 1.90912 2.13354 1.96993 2.17969 2.13965 1.91928 2.22423 1.93512 1.89723 1.80810 1.94016 1.95388 1.92451 1.93496 1.89444 1.81265 1.93894 1.95561 1.92260 1.91655 1.93517 1.93164 1.88897 1.88886 1.90151 1.91669 1.93673 1.93081 1.88934 1.88822 1.90089 -0.01681 3.13091 -1.50563 0.63208 2.67876 -0.02667 3.12147 -1.51811 0.61611 2.66165 -0.00088 -3.13414 -3.14068 0.00924 0.00084 -3.13873 3.14053 0.00096 -1.63900 2.55193 0.50797 2.34962 0.25737 -1.78659 0.00058 -3.13629 3.13239 -0.00448 -0.16891 1.93195 -2.36832 2.98345 -1.19888 0.78404 -0.00007 -3.14096 3.13623 -0.00466 -3.13063 0.01727 0.01688 -3.11840 -0.00045 3.13886 3.14046 -0.00342 1.00887 3.12869 -1.03566 -2.13188 -0.01207 2.10677 -0.00670 -3.14134 3.13744 0.00279 -3.05201 -0.96538 1.14688 1.11862 -3.07793 -0.96567 -1.04232 1.04431 -3.12661 -3.06389 -0.97572 1.13623 1.11121 -3.08381 -0.97185 -1.04759 1.04057 -3.13065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000011 0.004208 0.000944 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.910785e-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 R34 R35 R36 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 13 15 14 16 13 14 7 10 19 11 25 26 8 11 9 13 10 12 14 20 21 22 23 24 17 27 28 18 29 30 31 32 33 34 35 36 1.404 1.493 1.4189 1.4903 1.2659 1.2593 1.3624 1.4077 1.0245 1.4817 1.0235 1.0216 1.4257 1.5128 1.4489 1.4628 1.4151 1.5046 1.4567 1.1064 1.1076 1.1046 1.1007 1.1048 1.5318 1.1042 1.1022 1.532 1.1042 1.1024 1.1062 1.1039 1.1029 1.1061 1.1039 1.1029 -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 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 13 14 7 7 10 11 11 25 5 5 8 7 7 9 8 8 10 5 5 9 6 6 6 7 7 20 9 9 9 22 22 23 1 1 3 2 2 4 1 1 1 17 17 27 2 2 2 18 18 29 15 15 15 31 31 32 16 16 16 34 34 35 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 10 19 19 25 26 26 8 11 11 9 13 13 10 12 12 9 14 14 7 20 21 20 21 21 22 23 24 23 24 24 3 8 8 4 10 10 17 27 28 27 28 28 18 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 116.0535 115.9943 110.6171 122.0729 127.3098 114.4314 114.6695 112.068 107.5545 119.98 132.4633 107.8532 121.63 130.5162 106.0757 128.0893 125.835 107.8994 121.3241 130.7764 110.451 109.6215 114.1128 108.8048 108.8548 104.7494 110.7014 110.5461 110.7531 109.4483 105.8895 109.3885 122.2391 112.867 124.8928 122.5914 109.967 127.4403 110.8747 108.7016 103.5934 111.1638 111.9504 110.2685 110.8689 108.5427 103.8495 111.094 112.0491 110.1593 109.8139 110.8789 110.6759 108.2295 108.2205 108.9461 109.8202 110.9696 110.6261 108.2511 108.1842 108.9117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 13 13 13 16 16 14 14 14 10 10 19 19 7 7 19 19 25 25 25 26 26 26 5 5 11 11 5 5 5 8 8 8 7 7 13 13 7 7 9 9 8 8 12 12 8 8 8 10 10 10 5 5 9 9 1 1 1 27 27 27 28 28 28 2 2 2 29 29 29 30 30 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 13 13 15 15 15 14 14 16 16 16 7 7 7 7 10 10 10 10 11 11 11 11 11 11 8 8 8 8 11 11 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 8 17 27 28 4 10 18 29 30 8 11 8 11 9 14 9 14 7 20 21 7 20 21 9 13 9 13 6 20 21 6 20 21 10 12 10 12 1 3 1 3 5 14 5 14 22 23 24 22 23 24 2 4 2 4 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 -0.986 179.3761 -86.2458 36.236 153.5021 -1.5315 178.8497 -86.9421 35.3431 152.542 -0.056 -179.5836 -179.9082 0.5641 0.0523 -179.8264 179.8949 0.0162 -93.9332 146.1871 29.0774 134.5564 14.6767 -102.433 0.0382 -179.7056 179.4836 -0.2602 -9.6821 110.6882 -135.7034 170.9284 -68.7014 44.9071 -0.0067 -179.965 179.7063 -0.252 -179.446 0.9275 0.8749 -178.7517 -0.0263 179.8368 179.9332 -0.2036 57.8927 179.3426 -59.2484 -122.0579 -0.608 120.801 -0.3773 -179.9728 179.7751 0.1796 -174.8759 -55.3177 65.7045 64.0848 -176.357 -55.3348 -59.7319 59.8263 -179.1515 -175.5725 -55.926 65.0801 63.6408 -176.7127 -55.7067 -60.0539 59.5926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.13939999999985 AuxInfo=1/0/N:17,18,12,15,16,11,9,7,8,10,13,14,6,5,3,4,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:36OOO1O1NNC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s5s9;s6s7;s9;s1s3s8;s2s4s10;s1;s2;s15;s16;s5;s11;s11;s12;s12;s12;s6;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.540473 0.000000 2.259790 6.832491 0.000000 5.766992 2.268122 6.801000 0.000000 4.585489 2.694372 4.293290 3.668886 0.000000 5.799270 5.081933 4.319947 6.458294 2.855453 0.000000 3.695286 4.042194 2.980104 4.671771 1.366358 2.438627 0.000000 2.343103 4.528512 2.392380 4.433863 2.265033 3.771081 1.426864 0.000000 2.867710 3.689249 3.720957 3.096957 2.289884 4.659966 2.303914 1.428052 0.000000 4.227463 2.317542 4.655867 2.404384 1.417477 4.220879 2.267856 2.279245 1.410654 0.000000 4.491185 5.161065 2.972559 6.103943 2.528876 1.491048 1.494951 2.620383 3.761966 3.709860 0.000000 2.806425 4.520342 4.444384 3.133380 3.715541 6.105376 3.734499 2.593303 1.469008 2.567417 5.144756 0.000000 1.379820 5.971907 1.219185 5.691608 3.648800 4.467592 2.529794 1.447161 2.595612 3.697443 3.132424 3.225399 0.000000 5.434951 1.386857 6.089782 1.210933 2.523685 5.291657 3.653166 3.701180 2.578233 1.450534 5.020543 3.182435 5.083161 0.000000 1.463022 8.001411 2.687203 7.174271 5.966476 6.815230 4.948328 3.701746 4.329273 5.686770 5.474971 4.119371 2.429607 6.891312 0.000000 7.850774 1.462028 8.275905 2.711305 4.151017 6.384628 5.502840 5.945092 4.983388 3.686197 6.587598 5.579677 7.378725 2.437959 9.311060 0.000000 2.435746 8.581896 3.150603 7.793721 6.524865 7.066867 5.487088 4.352882 5.018003 6.310221 5.899974 4.855016 3.116118 7.504091 1.514818 9.879394 0.000000 8.322335 2.435427 8.817080 3.156472 4.855999 6.911361 6.149022 6.522175 5.530886 4.336155 7.239740 6.012082 7.910442 3.112328 9.750067 1.514371 10.115636 0.000000 5.583938 2.437563 5.112726 4.012029 1.012555 2.677840 2.135002 3.249277 3.258311 2.152491 2.848450 4.638783 4.587905 2.801943 6.945977 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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 1.13233 0.85931 0.94548 0.89379 1.06857 1.11548 1.26025 0.25694 0.26836 0.47878 1.13231 0.85938 0.94196 0.88733 0.98996 1.18896 1.27049 0.17160 0.37429 0.48644 1.13241 0.85927 0.96575 0.84854 1.19834 1.17800 1.04537 0.32477 0.31983 0.38946 1.13242 0.85925 0.96941 0.84006 1.28616 1.08973 1.04446 0.40905 0.21360 0.37987 1.15917 0.83106 0.83407 0.73419 1.01001 0.99809 1.10714 0.13604 0.16574 0.42551 1.15940 0.83105 0.84293 0.78494 1.15995 0.93918 0.95752 0.53201 0.19848 0.16917 1.17438 0.81390 0.76219 0.32241 0.82085 0.95087 0.78855 -0.03733 -0.11679 0.19276 1.17417 0.81387 0.73811 0.48164 0.89691 0.90061 0.87540 0.02586 -0.05361 0.26568 1.17436 0.81378 0.75624 0.38871 0.89921 0.93558 0.75909 -0.05589 -0.11508 0.19629 1.17422 0.81394 0.74596 0.39001 0.93124 0.78768 0.90478 0.01849 -0.04105 0.25164 1.17426 0.81425 0.72321 0.68977 0.90833 0.82840 0.91701 0.18475 0.11073 0.21533 1.17412 0.81429 0.72141 0.72041 0.96149 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2.436818 1.407671 4.128537 2.277780 2.288456 1.415064 0.000000 4.602533 5.055827 3.001579 6.120042 2.490882 1.481682 1.512799 2.689467 3.818938 3.706596 0.000000 2.946407 4.615520 4.591242 3.191630 3.740994 6.184157 3.791664 2.655636 1.504565 2.599818 5.254315 0.000000 1.404027 6.014942 1.265907 5.791364 3.640576 4.629170 2.521864 1.462822 2.644398 3.728223 3.216753 3.328130 0.000000 5.563024 1.418870 6.133702 1.259292 2.497094 5.102091 3.652705 3.726422 2.610899 1.456674 4.976557 3.249381 5.139850 0.000000 1.492973 8.147713 2.748483 7.392202 6.009074 7.022371 4.974451 3.760132 4.448919 5.792926 5.572249 4.313440 2.457964 7.055595 0.000000 8.000767 1.490330 8.311606 2.764620 4.164837 6.084649 5.520105 5.991913 5.045961 3.733419 6.508099 5.674150 7.448867 2.467355 9.493065 0.000000 2.490980 8.793239 3.330403 8.069062 6.648340 7.469106 5.599490 4.485415 5.191924 6.482987 6.084621 5.066431 3.233319 7.730865 1.531755 10.127663 0.000000 8.581257 2.488938 8.944185 3.361807 4.908572 6.696729 6.213780 6.649708 5.692654 4.463383 7.179939 6.227274 8.074639 3.247393 10.054253 1.532005 10.486168 0.000000 5.614820 2.442605 5.025561 4.077198 1.024468 2.354223 2.094740 3.227999 3.277300 2.186155 2.698841 4.696824 4.557942 2.818836 6.970834 3.839884 7.574605 4.593623 0.000000 4.707644 5.652477 2.943470 6.651758 3.141137 2.126175 2.142863 3.069667 4.260079 4.266565 1.106439 5.620483 3.345411 5.543392 5.543196 7.093157 6.243177 7.928926 3.360060 0.000000 4.438200 5.872050 2.571237 6.769546 3.282088 2.182414 2.144345 2.944557 4.228303 4.355590 1.107563 5.553611 3.066049 5.686198 5.209215 7.326521 5.486719 7.848417 3.585102 1.753534 0.000000 2.712231 5.354479 4.555248 3.930906 4.343191 6.652463 4.219275 2.982127 2.158455 3.325603 5.594893 1.104626 3.332831 4.019567 3.926678 6.409985 4.935866 7.117292 5.313030 5.756284 5.907152 0.000000 4.042457 4.251867 5.638041 2.389176 4.070932 6.706206 4.450674 3.530885 2.153500 2.721829 5.958858 1.100661 4.384459 2.833094 5.380898 5.077276 6.094913 5.590885 4.907562 6.371170 6.360434 1.800355 0.000000 2.728499 5.343982 4.582351 3.913601 4.341519 6.598251 4.223762 2.990994 2.159242 3.319652 5.604400 1.104807 3.352238 4.005971 3.940757 6.388454 4.410153 6.728935 5.309320 6.059644 5.696466 1.763249 1.799839 0.000000 6.393611 5.022421 4.893350 6.642018 3.186359 1.023474 2.996825 4.321469 5.103312 4.522156 2.120686 6.574209 5.067435 5.418288 7.406748 6.269120 7.659023 6.654629 2.766408 2.958188 2.408606 7.160501 7.071163 6.863428 0.000000 6.691399 5.385115 5.019184 7.084180 3.523764 1.021607 3.264182 4.638751 5.498918 4.924059 2.121945 6.995875 5.314262 5.835841 7.655701 6.628527 8.175031 7.339498 3.048213 2.296262 2.803603 7.373270 7.515235 7.474856 1.696127 0.000000 2.122575 8.486933 2.414190 7.960519 6.173438 6.839389 5.013821 3.989096 4.912192 6.162654 5.358728 5.011361 2.574190 7.501557 1.104176 9.885398 2.187861 10.546230 7.073384 5.140180 4.981669 4.559393 6.095485 4.808103 7.295609 7.350271 0.000000 2.053626 8.566664 3.739470 7.549180 6.635789 7.899152 5.724189 4.413631 4.835083 6.230734 6.459645 4.380541 3.281504 7.376203 1.102219 9.838803 2.196216 10.435242 7.629603 6.383629 6.200111 3.793392 5.364689 4.018912 8.333072 8.525985 1.810334 0.000000 8.060168 2.118269 8.623974 2.416065 4.670520 6.839966 5.977791 6.244810 5.135670 3.971711 7.097709 5.513051 7.665978 2.571458 9.546016 1.104223 10.269613 2.187238 4.521239 7.594973 7.933249 6.150567 4.769911 6.293358 7.119329 7.379176 9.979021 9.770708 0.000000 8.676899 2.054944 8.762018 3.749980 4.530917 6.064011 5.882870 6.544678 5.753727 4.380865 6.678880 6.522706 8.003378 3.292447 10.159397 1.102358 10.843941 2.197771 3.994635 7.191379 7.573207 7.189572 6.000304 7.291996 6.279870 6.457216 10.456091 10.546521 1.809283 0.000000 3.445009 9.885172 4.133618 9.122943 7.711705 8.405691 6.620600 5.530164 6.256199 7.564163 7.003124 6.061688 4.208778 8.812564 2.172227 11.220859 1.106174 11.587888 8.630357 7.075479 6.354998 5.830716 7.077315 5.398331 8.599376 9.059477 2.553687 2.536161 11.342515 11.933353 0.000000 2.722117 8.624716 4.017530 7.703096 6.714773 7.814394 5.827850 4.638745 5.077235 6.370929 6.503234 4.739532 3.632574 7.494177 2.184035 9.877385 1.103866 10.116969 7.661157 6.802342 5.951047 4.733104 5.674211 3.901983 7.935725 8.608311 3.105458 2.551735 9.984237 10.675338 1.790557 0.000000 2.800731 8.598919 2.868119 8.151262 6.313671 6.799304 5.187087 4.287057 5.196635 6.355240 5.466084 5.362533 3.053340 7.667127 2.180715 9.976393 1.102865 10.289686 7.164328 5.694539 4.728811 5.387290 6.404060 4.748599 6.902907 7.498088 2.509544 3.108533 10.235326 10.638299 1.789646 1.795931 0.000000 9.627667 3.443170 10.036452 4.155471 5.968707 7.684743 7.290839 7.725964 6.726861 5.507521 8.233647 7.172194 9.154463 4.217261 11.103507 2.172509 11.547476 1.106147 5.607588 8.956944 8.925361 8.030686 6.449504 7.684412 7.636012 8.270482 11.608167 11.445681 2.550073 2.540053 12.646060 11.149894 11.373854 0.000000 8.684737 2.726713 8.803323 4.057993 4.783844 6.192955 6.039049 6.642784 5.879459 4.617522 6.829908 6.601512 8.047235 3.658705 10.131723 2.185452 10.466106 1.103934 4.332035 7.654933 7.439801 7.540573 6.113160 7.027426 6.013970 6.831498 10.579744 10.618967 3.106067 2.553462 11.570774 10.134923 10.156730 1.790836 0.000000 8.114554 2.793354 8.708629 2.903716 4.950283 6.982387 6.168987 6.390010 5.319370 4.270123 7.273729 5.650195 7.755786 3.060315 9.563119 2.180327 9.923038 1.102893 4.848787 8.063472 7.845946 6.594547 4.952686 6.036904 6.918473 7.729992 10.151561 9.893332 2.510238 3.109290 11.013175 9.460659 9.788235 1.789237 1.795625 0.000000 0.6772113 0.2106367 0.1679095 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= 208 208 208 208 208 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9060 LenP2D= 28738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.18D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 208 208 208 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -876.983354855948 -876.928038199174 0.055316656774 -877.237336714149 -0.309298514975 -877.318861818342 -0.081525104193 -877.391263690225 -0.072401871883 -877.396126239692 -0.004862549467 -877.396432648840 -0.000306409149 -877.396525262594 -0.000092613754 -877.396536476079 -0.000011213485 -877.396655463050 -0.000118986971 -877.396655048999 0.000000414051 -877.396655839541 -0.000000790542 -877.396655892422 -0.000000052881 -877.396655927122 -0.000000034700 -877.396655930468 -0.000000003346 -877.396655930551 -0.000000000083 -877.396655930611 -0.000000000060 -877.396655930592 0.000000000019 -877.396655931 18 8.741198397299e+02 -4.764049927885e+03 1.656315742757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.78549715e-02 1.01416668e+00 -3.13032550e-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 8 8 8 8 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 -0.012034001 -0.015418128 0.002192067 0.003862980 0.024398099 0.002478510 0.042617803 0.053903012 -0.000680845 -0.012110755 -0.073107593 -0.002999428 0.005111122 -0.016614442 -0.000356277 0.003523868 -0.001094545 0.007531572 0.010417632 -0.003308550 -0.000087621 -0.012920827 0.011775739 0.001251828 -0.009707983 0.008233115 -0.001028653 0.008864161 0.001877654 0.000465174 0.005292479 0.005726998 -0.000476219 -0.000828013 -0.026855177 -0.005745904 -0.029076837 -0.033390755 0.001953719 0.017178093 0.054201326 0.003215256 0.001600310 -0.006876498 0.006722528 -0.003762034 0.005662739 0.006882038 0.004271510 0.004827565 -0.008273039 -0.002101185 -0.006399959 -0.008750430 -0.002642039 0.008144832 -0.000773891 -0.002701195 0.001094674 -0.006003942 -0.009429146 -0.001034711 0.004140761 0.001591854 -0.000795895 0.002085535 -0.000153863 0.003015762 0.001625389 -0.001241808 0.001257964 0.001719690 -0.002836919 -0.003956660 -0.011291289 -0.001882059 0.010915792 0.006118044 0.002451304 -0.001058796 -0.001000869 0.007147907 0.001330742 -0.001157286 -0.002818427 -0.000107455 -0.000969309 -0.005955785 -0.004615388 -0.000945220 0.006078991 -0.002568728 0.000527160 -0.002854718 -0.004714550 -0.000921145 0.000308377 0.002216048 0.001199003 -0.006458360 -0.000395546 0.000793566 0.000463253 0.005579280 -0.000794008 0.000734311 -0.001847962 0.001353533 0.073107593 0.013460463 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -877.414769265536 -877.414816908221 -0.000047642685 -877.414855710297 -0.000038802076 -877.414854171115 0.000001539182 -877.414856250074 -0.000002078959 -877.414856303282 -0.000000053208 -877.414856341680 -0.000000038398 -877.414856349344 -0.000000007663 -877.414856349581 -0.000000000237 -877.414856349650 -0.000000000069 -877.414856349633 0.000000000017 -877.414856350 11 8.732678037803e+02 -4.727183778537e+03 1.638527831064e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 -18.793130 -18.791039 -18.746582 -18.742969 -14.045893 -13.995948 -10.020758 -10.017852 -9.950162 -9.949143 -9.947631 -9.942011 -9.936478 -9.919653 -9.908318 -9.889183 -9.887514 -9.873857 -0.990613 -0.989341 -0.915928 -0.912409 -0.908614 -0.816783 -0.733567 -0.713343 -0.691987 -0.683500 -0.633925 -0.627895 -0.605338 -0.575267 -0.548554 -0.524054 -0.498190 -0.482216 -0.477261 -0.467718 -0.434067 -0.425759 -0.413907 -0.410806 -0.402543 -0.395938 -0.389485 -0.383745 -0.379665 -0.375805 -0.368202 -0.357339 -0.349878 -0.346792 -0.338841 -0.338296 -0.333894 -0.324535 -0.320334 -0.318652 -0.310919 -0.288894 -0.279603 -0.245065 -0.242438 -0.221123 -0.218288 -0.218062 -0.205025 -0.194961 -0.063621 -0.052657 0.039842 0.052443 0.058570 0.063652 0.075283 0.094173 0.100313 0.106261 0.108456 0.110593 0.114362 0.116316 0.136004 0.146152 0.147399 0.151088 0.159288 0.163189 0.163904 0.165341 0.175187 0.178386 0.187782 0.195098 0.197301 0.198192 0.201317 0.203790 0.208380 0.217727 0.224696 0.240015 0.244101 0.245591 0.248009 0.259917 0.265864 0.274110 0.277462 0.282003 0.285353 0.287424 0.294646 0.297037 0.311390 0.312264 0.334254 0.336885 0.340700 0.351547 0.366370 0.368689 0.379195 0.383718 0.390218 0.401629 0.409909 0.417953 0.429559 0.435651 0.447627 0.451726 0.455337 0.487636 0.499379 0.501727 0.518176 0.520350 0.529202 0.544540 0.548334 0.555810 0.556763 0.583645 0.610853 0.670869 0.688209 0.698659 0.727133 0.738615 0.745586 0.751167 0.788245 0.797098 0.824591 0.830516 0.846279 0.854056 0.870056 0.876007 0.897101 0.901948 0.912730 0.923370 0.927388 0.936021 0.953817 0.964915 0.986653 1.011219 1.024832 1.029641 1.047699 1.078832 1.084632 1.086931 1.092087 1.102124 1.106505 1.109531 1.119535 1.126184 1.157505 1.173066 1.202049 1.210349 1.228254 1.255834 1.289029 1.310816 1.330296 1.371762 1.442226 1.480848 1.695658 1.705738 1.753120 1.776084 22.313244 22.480867 22.495518 22.503125 22.575036 22.609111 22.619248 22.623930 22.642597 22.661441 22.718684 22.801577 31.448102 31.505790 41.524123 41.536513 41.564961 41.574187 29.116238 29.115715 29.117201 29.117306 22.043730 22.050202 15.956123 15.955565 15.959831 15.954141 15.959677 15.958497 15.953254 15.954986 15.952314 15.956905 15.956877 15.955500 2.457680 2.469916 2.702573 2.591324 2.150422 1.804207 1.678022 1.668438 1.546928 1.597442 1.500543 1.644112 1.581971 1.628847 1.548814 1.690856 1.532340 1.733667 1.567186 1.229593 1.412901 1.365556 1.406303 1.581426 1.390983 1.701804 1.679680 1.348710 1.576063 1.700557 1.689583 1.176615 1.291861 1.295756 1.269717 1.411083 1.347584 1.354011 1.444391 1.511014 1.237901 1.838968 1.967147 2.315471 2.338101 2.351633 1.575677 2.390392 1.763667 1.540404 2.052695 2.060646 1.443864 2.052647 2.029849 2.167756 1.809554 1.222926 1.191394 1.106562 1.227951 1.219084 1.396017 1.418267 1.434255 1.377260 1.939865 1.580774 1.069286 1.232610 1.073396 1.179233 1.239366 1.062445 1.533762 1.428105 1.099946 1.475496 1.487090 1.650064 1.639063 1.765654 1.828940 1.425354 1.895789 1.616327 1.354905 1.197847 1.341054 1.436484 1.416185 1.527600 1.394232 1.786605 1.797280 1.784111 1.462456 1.936619 1.564116 1.675709 1.755034 1.921240 1.666449 1.508883 1.951684 2.690823 2.625073 2.132063 2.014306 2.092762 1.878236 2.148038 2.119119 1.899824 1.960368 2.143935 2.810796 2.156660 1.846488 2.180501 2.620500 2.628151 2.158983 1.888562 1.962030 2.096021 2.611413 3.055081 2.562162 2.438833 2.627217 2.692016 2.639004 2.495302 2.450318 2.478990 2.675631 2.720079 2.737987 2.754075 2.878834 2.916251 2.734703 2.868152 2.875607 3.070171 2.977691 2.822401 2.827316 2.850239 2.704460 2.786141 2.819070 2.851049 2.727724 2.638116 2.603487 2.581181 2.572948 2.699608 2.602787 2.740884 2.693930 2.727590 2.974948 2.840183 3.001439 2.948694 2.981839 3.041714 2.944235 3.160875 2.888336 3.009065 3.392201 3.765095 5.059381 5.106439 5.358953 5.356932 57.411832 57.413833 57.407224 57.407404 57.406193 57.393686 57.381487 57.388467 57.394733 57.390580 57.395242 57.388976 80.073043 80.072678 105.848364 105.848163 105.840990 105.840265 8.732678037803D+02 PT4284.600S 2017-12-17T11:28:04.000+01:00 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 O O O O 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 -0.279303 -0.302713 -0.261739 -0.224010 -0.401015 -0.574624 0.328212 -0.118643 0.247719 0.023082 -0.566029 -0.812248 0.188205 0.172969 -0.254854 -0.251669 -0.688158 -0.686603 0.355828 0.233748 0.279415 0.236476 0.264137 0.245749 0.270125 0.279717 0.227289 0.216755 0.227220 0.215685 0.220659 0.226780 0.255747 0.220587 0.225517 0.259986 0.00000 -13.99595 -10.02076 -10.01785 -9.95016 -9.94914 -9.94763 -9.94201 -9.93648 -9.91965 -9.90832 -9.88918 -9.88751 -9.87386 -0.99061 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1.17441 0.81388 0.76417 0.33975 0.82382 0.94591 0.78108 -0.02136 -0.12620 0.18726 1.17421 0.81392 0.73644 0.49968 0.88785 0.89080 0.87674 -0.01113 -0.06872 0.26248 1.17441 0.81382 0.75354 0.43318 0.88616 0.92325 0.75728 -0.05304 -0.10933 0.19836 1.17423 0.81397 0.74745 0.38204 0.92560 0.79243 0.90285 -0.01881 -0.03389 0.25295 1.17427 0.81427 0.72779 0.66010 0.86688 0.82456 0.96195 0.12023 0.10409 0.26246 1.17416 0.81430 0.72249 0.72417 0.96080 0.85747 0.92696 0.22889 0.16631 0.22130 1.17460 0.81365 0.79670 0.28540 0.92061 0.79261 0.73812 0.08345 0.06038 0.17758 1.17458 0.81379 0.79545 0.24540 0.88001 0.82858 0.75053 0.09299 0.08606 0.17200 1.17444 0.81419 0.75030 0.60032 0.67085 0.97536 0.92738 0.05848 0.17522 0.11005 1.17444 0.81421 0.75024 0.60098 0.67325 0.97170 0.92827 0.05426 0.17593 0.11001 1.17423 0.81439 0.72816 0.67266 0.91369 0.93766 0.86486 0.19975 0.23874 0.12355 1.17424 0.81440 0.72826 0.67211 0.91669 0.93422 0.86515 0.20498 0.23163 0.12260 0.47142 0.16370 0.50871 0.24459 0.50764 0.23131 0.50643 0.25729 0.50601 0.22475 0.50651 0.25861 0.49997 0.21298 0.50006 0.20547 0.51022 0.25728 0.51639 0.26414 0.50998 0.25489 0.51645 0.26475 0.50749 0.27863 0.50879 0.26593 0.50854 0.24219 0.50738 0.27806 0.50908 0.26923 0.50829 0.23985 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 O O O O 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 -0.281713 -0.311461 -0.288198 -0.258363 -0.410726 -0.627288 0.317273 -0.062283 0.222384 0.061180 -0.516596 -0.796847 0.156894 0.160609 -0.256601 -0.253293 -0.667692 -0.664265 0.364879 0.246700 0.261057 0.236282 0.269244 0.234874 0.287048 0.294476 0.232498 0.219466 0.235132 0.218798 0.213877 0.225276 0.249268 0.214560 0.221687 0.251863 0.00000 -1.43310153e-01 1.35417676e+00 -3.20070203e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3643 3.4420 -0.8135 3.5555 -94.0441 -95.5142 -105.1574 -13.9282 0.5609 0.4250 4.1945 2.7244 -6.9189 -13.9282 0.5609 0.4250 -31.7157 96.1927 -66.6873 27.6757 -25.9735 -24.4420 6.8416 10.8689 -23.0512 -4.2713 -5316.0963 -1532.3389 -344.9916 -117.9795 -9.0936 50.6529 4.1942 13.4553 -20.0595 -1376.1833 -1065.7594 -329.4877 -9.7412 22.7101 39.1868 0 -877.4148563 7.012E-9 1.71E-5 3.1184987,2.0255224,-5.1440211,-10.3552986,0.4169837,0.315941 C01 [X(C12H18N2O4)] -0.1433102 1.3541768 -0.3200702 @ 0.000004733 -0.000033862 -0.000016992 -0.000020185 0.000030912 -0.000011366 0.000032191 0.000061030 0.000000119 -0.000009637 -0.000031904 -0.000003458 0.000021071 0.000027555 -0.000022166 -0.000044732 0.000000444 -0.000006198 0.000003709 0.000002655 -0.000010760 0.000003832 0.000005595 -0.000006520 -0.000012501 0.000000297 0.000016636 0.000009933 -0.000008806 -0.000007502 0.000059836 -0.000041154 0.000021494 0.000011888 -0.000026750 -0.000005844 -0.000055821 -0.000033051 0.000023691 0.000030574 0.000018522 0.000015493 -0.000013857 0.000000373 0.000011304 0.000009021 0.000012914 0.000011146 0.000002726 0.000008797 -0.000023276 0.000002098 -0.000010906 -0.000014325 -0.000015124 -0.000018741 0.000018597 -0.000001891 -0.000008195 -0.000004312 -0.000006734 0.000010679 -0.000010563 -0.000004158 0.000003484 0.000005313 -0.000004627 0.000005568 0.000005231 -0.000006217 0.000007214 0.000002174 0.000003993 0.000008258 -0.000026441 0.000012594 0.000017932 0.000007316 0.000001325 -0.000002754 -0.000000413 0.000003610 -0.000000761 0.000001945 -0.000000183 0.000003814 -0.000001027 -0.000010055 -0.000003319 0.000002599 -0.000000549 -0.000010819 0.000007529 -0.000002931 -0.000008411 0.000002937 -0.000001156 -0.000006288 0.000005600 -0.000003156 0.000010802 0.000005926 0.000002234 0.000007112 0.000002093 -0.000001854 0.000001765 0.000004020 236.13939999999985 AuxInfo=1/0/N:17,18,12,15,16,11,9,7,8,10,13,14,6,5,3,4,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:36OOO1O1NNC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s5s9;s6s7;s9;s1s3s8;s2s4s10;s1;s2;s15;s16;s5;s11;s11;s12;s12;s12;s6;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000235442 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.13939999999985 0 1 AuxInfo=1/0/N:17,18,12,15,16,11,9,7,8,10,13,14,6,5,3,4,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:36OOO1O1NNC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s5s9;s6s7;s9;s1s3s8;s2s4s10;s1;s2;s15;s16;s5;s11;s11;s12;s12;s12;s6;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10894.inp" -scrdir="/scratch/" chk=000235442-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 000235442 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 16 16 16 16 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 15.9949146 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 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 0 0 0 0 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 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| 0.000140 0.000033 0.035709 0.010016 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.462723e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1337.9733012447 216 504 216 68 68 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 36 36 36 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 0 236.13939999999985 AuxInfo=1/0/N:17,18,12,15,16,11,9,7,8,10,13,14,6,5,3,4,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:36OOO1O1NNC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s5s9;s6s7;s9;s1s3s8;s2s4s10;s1;s2;s15;s16;s5;s11;s11;s12;s12;s12;s6;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.663778 0.000000 2.338824 6.836511 0.000000 5.932231 2.350293 6.906149 0.000000 4.621982 2.676233 4.258981 3.684673 0.000000 5.983645 4.766534 4.470608 6.341996 2.727846 0.000000 3.726096 4.030057 2.939946 4.714566 1.362401 2.459741 0.000000 2.389007 4.552511 2.420947 4.494524 2.249522 3.856850 1.425673 0.000000 2.955998 3.741012 3.789989 3.147250 2.282188 4.684166 2.323416 1.448855 0.000000 4.308756 2.355133 4.681961 2.436817 1.407672 4.128537 2.277780 2.288456 1.415065 0.000000 4.602532 5.055827 3.001579 6.120042 2.490882 1.481682 1.512800 2.689468 3.818938 3.706596 0.000000 2.946408 4.615520 4.591242 3.191630 3.740995 6.184157 3.791665 2.655637 1.504565 2.599817 5.254316 0.000000 1.404027 6.014942 1.265907 5.791364 3.640575 4.629169 2.521863 1.462821 2.644398 3.728223 3.216752 3.328131 0.000000 5.563024 1.418870 6.133702 1.259292 2.497094 5.102091 3.652705 3.726421 2.610899 1.456674 4.976557 3.249381 5.139850 0.000000 1.492973 8.147713 2.748482 7.392202 6.009074 7.022371 4.974451 3.760132 4.448919 5.792926 5.572249 4.313441 2.457964 7.055595 0.000000 8.000768 1.490331 8.311606 2.764620 4.164837 6.084650 5.520106 5.991913 5.045962 3.733419 6.508100 5.674151 7.448867 2.467356 9.493065 0.000000 2.490980 8.793239 3.330403 8.069062 6.648340 7.469107 5.599490 4.485415 5.191924 6.482986 6.084621 5.066431 3.233319 7.730865 1.531754 10.127663 0.000000 8.581257 2.488938 8.944185 3.361807 4.908572 6.696728 6.213780 6.649708 5.692653 4.463383 7.179939 6.227274 8.074639 3.247392 10.054253 1.532005 10.486167 0.000000 5.614820 2.442605 5.025561 4.077198 1.024468 2.354223 2.094741 3.228000 3.277300 2.186155 2.698841 4.696824 4.557942 2.818835 6.970834 3.839884 7.574606 4.593622 0.000000 4.707644 5.652477 2.943470 6.651758 3.141136 2.126175 2.142864 3.069667 4.260079 4.266565 1.106440 5.620483 3.345411 5.543392 5.543196 7.093157 6.243177 7.928926 3.360060 0.000000 4.438199 5.872050 2.571237 6.769546 3.282088 2.182415 2.144345 2.944557 4.228303 4.355590 1.107563 5.553611 3.066048 5.686198 5.209215 7.326522 5.486719 7.848417 3.585102 1.753534 0.000000 2.712231 5.354479 4.555247 3.930906 4.343191 6.652463 4.219274 2.982126 2.158455 3.325602 5.594893 1.104625 3.332831 4.019567 3.926678 6.409985 4.935865 7.117292 5.313030 5.756284 5.907151 0.000000 4.042457 4.251867 5.638040 2.389176 4.070933 6.706207 4.450674 3.530885 2.153500 2.721829 5.958858 1.100660 4.384459 2.833095 5.380898 5.077277 6.094913 5.590885 4.907562 6.371170 6.360434 1.800355 0.000000 2.728500 5.343982 4.582351 3.913601 4.341519 6.598251 4.223761 2.990994 2.159242 3.319652 5.604400 1.104807 3.352238 4.005970 3.940757 6.388454 4.410153 6.728935 5.309320 6.059643 5.696466 1.763248 1.799839 0.000000 6.393610 5.022421 4.893350 6.642017 3.186359 1.023474 2.996825 4.321469 5.103311 4.522156 2.120685 6.574209 5.067434 5.418288 7.406747 6.269120 7.659022 6.654629 2.766408 2.958187 2.408606 7.160500 7.071163 6.863427 0.000000 6.691399 5.385115 5.019185 7.084180 3.523764 1.021607 3.264183 4.638751 5.498919 4.924059 2.121945 6.995876 5.314262 5.835841 7.655701 6.628528 8.175031 7.339497 3.048213 2.296262 2.803603 7.373270 7.515236 7.474856 1.696127 0.000000 2.122575 8.486932 2.414189 7.960519 6.173437 6.839389 5.013820 3.989096 4.912191 6.162654 5.358728 5.011361 2.574190 7.501556 1.104175 9.885398 2.187861 10.546229 7.073384 5.140180 4.981668 4.559392 6.095484 4.808102 7.295608 7.350270 0.000000 2.053625 8.566664 3.739469 7.549180 6.635788 7.899152 5.724188 4.413630 4.835082 6.230733 6.459644 4.380541 3.281504 7.376202 1.102219 9.838803 2.196216 10.435242 7.629602 6.383628 6.200110 3.793391 5.364688 4.018912 8.333071 8.525985 1.810334 0.000000 8.060168 2.118269 8.623974 2.416065 4.670520 6.839966 5.977791 6.244810 5.135671 3.971711 7.097709 5.513051 7.665978 2.571459 9.546017 1.104222 10.269613 2.187238 4.521239 7.594973 7.933249 6.150567 4.769911 6.293358 7.119328 7.379177 9.979021 9.770708 0.000000 8.676898 2.054943 8.762018 3.749980 4.530917 6.064010 5.882870 6.544678 5.753727 4.380865 6.678879 6.522706 8.003378 3.292447 10.159397 1.102358 10.843941 2.197771 3.994634 7.191378 7.573207 7.189572 6.000305 7.291996 6.279869 6.457216 10.456090 10.546521 1.809283 0.000000 3.445009 9.885172 4.133618 9.122943 7.711705 8.405692 6.620600 5.530164 6.256198 7.564163 7.003125 6.061688 4.208779 8.812564 2.172227 11.220859 1.106174 11.587888 8.630358 7.075479 6.354997 5.830715 7.077315 5.398331 8.599376 9.059478 2.553688 2.536161 11.342515 11.933352 0.000000 2.722118 8.624717 4.017530 7.703097 6.714774 7.814395 5.827850 4.638745 5.077235 6.370929 6.503234 4.739533 3.632575 7.494177 2.184035 9.877386 1.103866 10.116969 7.661158 6.802343 5.951047 4.733103 5.674211 3.901984 7.935725 8.608312 3.105459 2.551735 9.984237 10.675338 1.790557 0.000000 2.800731 8.598920 2.868119 8.151262 6.313671 6.799305 5.187087 4.287057 5.196635 6.355240 5.466084 5.362534 3.053341 7.667127 2.180715 9.976393 1.102865 10.289685 7.164328 5.694540 4.728811 5.387290 6.404060 4.748599 6.902907 7.498089 2.509545 3.108532 10.235326 10.638299 1.789647 1.795931 0.000000 9.627666 3.443169 10.036451 4.155471 5.968707 7.684743 7.290839 7.725964 6.726860 5.507520 8.233646 7.172194 9.154462 4.217260 11.103507 2.172508 11.547476 1.106147 5.607588 8.956943 8.925361 8.030686 6.449504 7.684412 7.636012 8.270482 11.608166 11.445680 2.550072 2.540053 12.646059 11.149894 11.373854 0.000000 8.684737 2.726714 8.803323 4.057993 4.783844 6.192955 6.039049 6.642784 5.879460 4.617522 6.829908 6.601512 8.047235 3.658706 10.131724 2.185453 10.466106 1.103934 4.332035 7.654933 7.439802 7.540573 6.113160 7.027426 6.013970 6.831498 10.579743 10.618967 3.106067 2.553462 11.570774 10.134923 10.156730 1.790836 0.000000 8.114554 2.793355 8.708630 2.903716 4.950284 6.982387 6.168988 6.390010 5.319371 4.270124 7.273729 5.650195 7.755786 3.060315 9.563119 2.180327 9.923038 1.102893 4.848787 8.063472 7.845946 6.594547 4.952687 6.036904 6.918473 7.729992 10.151561 9.893332 2.510237 3.109290 11.013175 9.460660 9.788236 1.789236 1.795625 0.000000 C12H18N2O4 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 0 236.13939999999985 AuxInfo=1/0/N:17,18,12,15,16,11,9,7,8,10,13,14,6,5,3,4,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:36OOO1O1NNC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s5s9;s6s7;s9;s1s3s8;s2s4s10;s1;s2;s15;s16;s5;s11;s11;s12;s12;s12;s6;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6772113 0.2106367 0.1679095 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= 10440 NPrTT= 53082 LenC2= 9060 LenP2D= 28738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.18D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 208 208 208 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -877.005413419762 -876.864347557108 0.141065862655 -877.205347709723 -0.341000152616 -877.306867847027 -0.101520137303 -877.406334780259 -0.099466933232 -877.414124575044 -0.007789794785 -877.414709921078 -0.000585346034 -877.414835738375 -0.000125817297 -877.414850352031 -0.000014613657 -877.414841446894 0.000008905137 -877.414839908044 0.000001538850 -877.414841952728 -0.000002044685 -877.414841933428 0.000000019300 -877.414841978527 -0.000000045099 -877.414841980828 -0.000000002300 -877.414841980956 -0.000000000128 -877.414841980980 -0.000000000024 -877.414841980989 -0.000000000009 -877.414841981 18 8.732677838967e+02 -4.727183666586e+03 1.638527739463e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754444. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 4.38D+02 1.44D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.76D+02 3.12D+00. 108 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 4.86D-01 5.12D-02. 108 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 1.79D-04 8.99D-04. 69 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.16D-08 1.02D-05. 8 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 1.28D-12 8.95D-08. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 5.15D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 511 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.800 -0.652 171.784 0.526 1.337 99.368 387.335 -22.699 335.387 -0.289 5.711 152.804 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2300.500S 2017-12-17T11:37:49.000+01:00 -18.79313 -18.79104 -18.74659 -18.74297 -14.04589 -13.99594 -10.02076 -10.01786 -9.95016 -9.94914 -9.94763 -9.94201 -9.93648 -9.91966 -9.90832 -9.88918 -9.88751 -9.87386 -0.99062 -0.98934 -0.91593 -0.91241 -0.90861 -0.81678 -0.73357 -0.71334 -0.69199 -0.68350 -0.63393 -0.62790 -0.60534 -0.57527 -0.54855 -0.52406 -0.49819 -0.48222 -0.47726 -0.46772 -0.43407 -0.42576 -0.41391 -0.41081 -0.40254 -0.39594 -0.38949 -0.38374 -0.37967 -0.37580 -0.36820 -0.35734 -0.34988 -0.34679 -0.33884 -0.33830 -0.33389 -0.32453 -0.32033 -0.31865 -0.31092 -0.28890 -0.27960 -0.24507 -0.24244 -0.22113 -0.21829 -0.21807 -0.20502 -0.19496 -0.06362 -0.05266 0.03984 0.05244 0.05857 0.06365 0.07528 0.09417 0.10031 0.10626 0.10846 0.11059 0.11436 0.11632 0.13601 0.14616 0.14740 0.15109 0.15929 0.16320 0.16391 0.16534 0.17519 0.17839 0.18778 0.19510 0.19731 0.19819 0.20132 0.20379 0.20838 0.21773 0.22470 0.24001 0.24408 0.24559 0.24803 0.25992 0.26586 0.27411 0.27746 0.28200 0.28535 0.28742 0.29465 0.29704 0.31139 0.31226 0.33422 0.33689 0.34070 0.35153 0.36636 0.36868 0.37917 0.38371 0.39022 0.40162 0.40991 0.41795 0.42952 0.43564 0.44763 0.45171 0.45534 0.48763 0.49937 0.50174 0.51818 0.52035 0.52919 0.54452 0.54833 0.55580 0.55676 0.58365 0.61087 0.67087 0.68820 0.69864 0.72714 0.73861 0.74559 0.75117 0.78823 0.79709 0.82459 0.83052 0.84628 0.85405 0.87006 0.87601 0.89710 0.90195 0.91273 0.92337 0.92740 0.93603 0.95382 0.96492 0.98666 1.01122 1.02484 1.02968 1.04769 1.07884 1.08463 1.08693 1.09208 1.10213 1.10650 1.10954 1.11953 1.12618 1.15749 1.17305 1.20203 1.21036 1.22827 1.25586 1.28903 1.31081 1.33031 1.37177 1.44223 1.48085 1.69566 1.70574 1.75312 1.77608 22.31324 22.48086 22.49552 22.50313 22.57504 22.60911 22.61925 22.62393 22.64260 22.66144 22.71868 22.80157 31.44811 31.50579 41.52412 41.53651 41.56496 41.57419 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 O O O O 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 -0.281704 -0.311497 -0.288188 -0.258372 -0.410670 -0.627295 0.317313 -0.062416 0.222381 0.061080 -0.516555 -0.796756 0.156923 0.160667 -0.256551 -0.253236 -0.667666 -0.664248 0.364869 0.246670 0.261037 0.236272 0.269217 0.234869 0.287047 0.294471 0.232498 0.219453 0.235124 0.218781 0.213871 0.225266 0.249264 0.214549 0.221675 0.251856 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 O O O O N N C C C C C C C C C C C C -0.281704 -0.311497 -0.288188 -0.258372 -0.045801 -0.045777 0.317313 -0.062416 0.222381 0.061080 -0.008849 -0.056398 0.156923 0.160667 0.195400 0.200668 0.020735 0.023832 0.00000 2.18934228e-01 1.33620216e+00 3.51246907e-01 2.42799602e+02 -6.52128820e-01 1.71784489e+02 5.25737454e-01 1.33700198e+00 9.93675005e+01 -9.4998 -6.4376 -4.2490 -0.0009 0.0003 0.0005 30.2690 35.4138 38.6976 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.1950 35.4022 38.6392 52.2656 68.5398 87.0956 89.7778 99.8081 110.6463 120.4392 123.4215 151.3088 184.4234 213.0736 215.4128 226.1866 259.7646 273.6472 299.3758 304.2917 322.5467 334.3734 348.1268 403.1542 427.6082 449.6619 472.3063 605.5902 613.9014 627.9390 639.7658 682.6296 711.0863 726.0346 727.7553 745.3672 793.8200 811.0263 817.9676 833.7366 835.4222 851.4465 896.4632 988.4314 994.0394 1016.7525 1031.5966 1044.2573 1062.5230 1081.6538 1094.9107 1095.3442 1136.8840 1146.8065 1153.1823 1154.5612 1201.5311 1245.9203 1278.6808 1279.2845 1287.8680 1336.6042 1343.8726 1353.3687 1373.1657 1386.6290 1387.3071 1401.0197 1422.5747 1444.4084 1452.7046 1456.3140 1457.9584 1461.7800 1462.4214 1472.3169 1483.3537 1484.2848 1488.5590 1515.7837 1554.6658 1599.4256 1635.9569 1647.5431 2984.7573 2990.5961 2990.6624 2993.0283 3026.3044 3026.5276 3033.8860 3067.1242 3084.9731 3085.2585 3089.4684 3089.8000 3115.1108 3115.8371 3117.4252 3489.6623 3528.4074 3614.2890 3.5562 2.9937 2.9633 2.7067 3.3558 5.8188 4.0968 3.4518 3.7339 1.1084 2.9164 3.0310 2.5812 1.3359 1.2341 1.4158 3.8612 3.5360 3.6813 2.8207 3.5562 4.1980 5.5315 4.4813 3.4285 5.6516 4.1804 4.1812 3.9122 3.6392 2.3337 3.5202 3.1972 3.3647 8.3576 6.8892 1.9093 1.3291 1.9295 2.0130 1.4292 2.8130 1.4911 2.5934 3.3619 2.9601 3.8501 1.5018 5.4655 2.9181 2.1630 2.1420 1.5718 1.4940 1.6935 1.7683 2.4156 4.0018 1.1135 1.1168 1.3140 2.0580 1.4099 1.3094 2.2845 1.2416 1.2344 1.2515 4.6319 1.2341 1.1937 1.1448 1.1302 1.0430 1.0456 1.0472 1.2471 1.0524 2.7301 4.3200 5.6291 9.3361 9.2306 1.1028 1.0623 1.0360 1.0360 1.0375 1.0588 1.0590 1.0999 1.0959 1.0985 1.0975 1.1028 1.1033 1.1054 1.1055 1.1002 1.0463 1.0798 1.0981 0.0019 0.0022 0.0026 0.0044 0.0093 0.0260 0.0195 0.0203 0.0269 0.0095 0.0262 0.0409 0.0517 0.0357 0.0337 0.0427 0.1535 0.1560 0.1944 0.1539 0.2180 0.2765 0.3950 0.4291 0.3694 0.6733 0.5494 0.9035 0.8687 0.8455 0.5628 0.9665 0.9525 1.0450 2.6080 2.2551 0.7089 0.5151 0.7606 0.8244 0.5877 1.2015 0.7060 1.4928 1.9572 1.8030 2.4140 0.9649 3.6355 2.0115 1.5278 1.5142 1.1970 1.1577 1.3269 1.3888 2.0547 3.6601 1.0727 1.0769 1.2841 2.1662 1.5002 1.4130 2.5379 1.4065 1.3998 1.4473 5.5228 1.5170 1.4843 1.4305 1.4155 1.3131 1.3175 1.3374 1.6167 1.3660 3.5642 5.8480 8.0161 14.0716 14.5553 1.7636 5.5759 5.4593 5.4594 5.4757 5.7135 5.7153 5.9646 6.0744 6.1594 6.1554 6.2015 6.2056 6.3202 6.3234 6.2998 7.5073 7.9203 8.4515 1.5166 2.6154 0.2421 2.1565 0.9447 0.8996 0.0997 0.6394 5.4433 0.1695 2.3524 1.7186 1.5194 7.5334 16.0032 3.0163 2.0049 11.9687 10.2266 6.6474 11.3166 0.4360 13.6344 6.3570 2.7161 9.7124 4.3277 7.4284 19.6398 36.0309 91.0070 27.8225 38.7686 8.9170 2.0203 7.6249 12.6046 0.7907 4.4847 28.7239 46.7665 15.8732 16.0704 79.4881 50.8747 85.0692 526.1368 2.8743 178.1678 35.8565 26.3703 10.5792 52.5412 18.1895 75.6497 27.7440 330.7922 93.2308 2.7798 4.4531 31.3343 62.2753 13.0633 0.1128 19.1810 23.2681 30.1891 43.1380 72.8735 11.8601 78.6935 14.2806 40.7564 15.3650 16.5056 14.3618 9.2584 21.9616 37.2932 11.1844 208.4389 386.3211 249.1534 57.7137 16.8613 27.0729 23.5868 17.0661 44.5340 35.4188 10.6162 13.9630 43.7877 36.4237 7.5168 2.3588 32.6179 32.7702 2.9832 4.1013 154.4078 7.1751 8 8 8 8 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 0.02 -0.01 0.03 0.01 0.03 0.06 -0.01 -0.01 -0.03 0.01 0.04 -0.11 -0.01 0.03 -0.06 -0.03 0.02 -0.02 -0.01 0.02 -0.06 0.00 0.01 -0.07 0.01 0.02 -0.08 0.01 0.03 -0.08 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