Gaussian 09 GINC-KIMIK2076 CBGUSER 000206690 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 210.16989999999993 0 1 AuxInfo=1/0/N:11,12,5,6,17,15,16,13,14,9,8,7,10,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.2/rA:36NNN2C3CCC3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s1;s2s4;s2;s3s4;s8;s5;s6;s10;s10;s13;s14;s15s16;s5;s5;s6;s6;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28857.inp" -scrdir="/scratch/" chk=000206690.chk nprocshared=4 mem=3GB #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 000206690 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 4 4 5 5 5 6 6 6 7 8 8 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 4 5 6 3 7 8 9 7 9 11 18 19 12 20 21 22 10 23 24 25 13 14 26 27 28 29 30 31 15 32 16 33 17 34 17 35 36 1.4153 1.4997 1.4921 1.3488 1.4018 1.4763 1.3665 1.4084 1.4407 1.5296 1.1117 1.112 1.5292 1.1132 1.1137 1.0689 1.5115 1.1211 1.1155 1.0743 1.4011 1.4027 1.0976 1.0976 1.0939 1.0984 1.0951 1.095 1.3985 1.0881 1.3967 1.0918 1.398 1.0888 1.3993 1.0891 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 4 4 5 3 3 7 2 1 1 7 1 1 1 11 11 18 1 1 1 12 12 20 2 2 4 2 2 2 10 10 23 3 3 4 8 8 13 5 5 5 26 26 27 6 6 6 29 29 30 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 1 1 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 16 16 16 17 17 17 5 6 6 7 8 8 9 7 9 9 11 18 19 18 19 19 12 20 21 20 21 21 4 22 22 10 23 24 23 24 24 4 25 25 13 14 14 26 27 28 27 28 28 29 30 31 30 31 31 15 32 32 16 33 33 17 34 34 17 35 35 16 36 36 115.0369 115.2775 113.8473 112.2964 121.2709 126.3423 106.4082 127.4072 126.8277 105.422 109.016 109.778 111.9969 109.4658 110.3832 106.1506 114.9914 107.3532 107.5907 110.3324 110.1637 105.9738 105.8284 123.6769 130.492 111.4845 109.0401 108.5776 109.618 111.6089 106.3509 110.0278 122.0747 127.8903 120.0834 119.9009 120.0096 111.6566 111.1328 111.2455 106.2389 108.1365 108.2206 111.4002 112.0212 111.237 106.9615 107.4436 107.5302 119.8308 120.4527 119.7165 119.8865 119.81 120.3018 120.1937 119.8078 119.9984 120.1551 119.8368 120.008 119.9235 120.0625 120.0139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 4 4 4 6 6 6 4 4 4 5 5 5 7 8 3 3 8 8 3 3 3 7 7 7 2 2 1 1 9 9 1 1 7 7 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 2 2 23 23 24 24 8 8 14 14 8 8 13 13 10 10 32 32 10 10 33 33 13 13 34 34 14 14 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 3 7 7 7 7 8 8 8 8 8 8 9 9 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 9 7 9 11 18 19 11 18 19 12 20 21 12 20 21 9 9 4 22 4 22 10 23 24 10 23 24 4 25 2 22 2 22 3 25 3 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 14 13 14 13 14 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 36 162.5398 -25.1843 26.9745 -160.7495 92.111 -147.9879 -30.3379 -131.6899 -11.7888 105.8612 65.6126 -171.2057 -57.5316 -70.4779 52.7038 166.3779 -1.2744 -178.0266 1.3613 -179.1839 177.9149 -2.6304 104.0761 -17.091 -132.5697 -72.1927 166.6402 51.1615 0.6771 -178.4237 172.7344 -6.669 -0.8581 179.7386 -173.5067 5.5278 0.1348 179.1694 -59.3219 59.1061 179.766 -179.4158 -60.9878 59.6721 64.0929 -177.4791 -56.8192 -57.1435 62.625 -176.9929 -178.7217 -58.9532 61.4289 64.6169 -175.6146 -55.2325 119.8295 -61.0747 -119.3409 59.755 -1.7827 177.3131 178.7826 -1.2054 -0.3122 179.6997 -178.9656 1.5089 0.1309 -179.3946 0.2469 -179.8347 -179.7649 0.1535 0.1167 -179.8972 179.6399 -0.3741 0.0 179.9546 -179.9183 0.0363 -0.1824 179.8629 179.8315 -0.1231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 216 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= 9870 NPrTT= 49869 LenC2= 8896 LenP2D= 28751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.65D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00181 0.00356 0.00387 0.00504 0.00592 0.00819 0.01249 0.01481 0.01541 0.01646 0.01844 0.01995 0.02070 0.02090 0.02097 0.02104 0.02106 0.02111 0.02112 0.02119 0.03865 0.03976 0.04286 0.04813 0.05176 0.05350 0.05514 0.05553 0.05579 0.05586 0.05642 0.06388 0.09406 0.09528 0.10307 0.12901 0.12989 0.13237 0.14595 0.15754 0.15992 0.15998 0.16000 0.16000 0.16000 0.16004 0.16014 0.16041 0.16091 0.16118 0.16207 0.20576 0.21897 0.21995 0.22064 0.22229 0.22954 0.23495 0.24067 0.24754 0.25035 0.25568 0.26328 0.29036 0.29286 0.29603 0.31281 0.31681 0.32087 0.32278 0.32398 0.32440 0.32601 0.32934 0.33719 0.33896 0.33998 0.34082 0.34231 0.34383 0.34539 0.34684 0.34929 0.34973 0.35019 0.35199 0.35416 0.36920 0.37616 0.38018 0.41242 0.41707 0.41734 0.44648 0.45452 0.45763 0.45906 0.46212 0.49855 0.50462 0.53534 RFO step: Lambda=-4.83096350D-08. 1 2 3 0.00245280 0.00000281 0.00000000 0.00000155 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.63934 2.77806 2.77679 2.61514 2.63178 2.77050 2.59007 2.67485 2.72201 2.92734 2.09183 2.09433 2.92767 2.09194 2.09697 2.05302 2.88688 2.08766 2.09170 2.05624 2.67507 2.67983 2.08660 2.08860 2.09114 2.08660 2.08821 2.09116 2.67313 2.07423 2.66743 2.07177 2.67028 2.07098 2.67523 2.07105 2.07081 2.09761 2.09440 2.09068 1.96385 2.08593 2.23322 1.82108 2.23353 2.22696 1.82269 1.98897 1.88810 1.90540 1.91009 1.91323 1.85302 1.98607 1.89139 1.90420 1.90995 1.91291 1.85464 1.86231 2.12337 2.29690 1.98521 1.83144 1.91529 1.93127 1.91613 1.88037 1.95482 2.07700 2.25128 2.10058 2.10325 2.07896 1.93379 1.93348 1.93283 1.88276 1.89066 1.88865 1.93401 1.93221 1.93375 1.88203 1.89091 1.88927 2.10488 2.08798 2.09033 2.10090 2.08140 2.10086 2.09461 2.09278 2.09578 2.09893 2.09127 2.09298 2.08807 2.09749 2.09762 3.11499 -0.03160 -0.06039 3.07621 1.45538 -2.69925 -0.69004 -1.65249 0.47605 2.48527 1.45829 -2.69606 -0.68378 -1.71695 0.41188 2.42416 -0.00645 -3.12926 0.00667 -3.10157 3.12753 0.01930 2.00028 -0.11284 -2.12888 -1.11931 3.05076 1.03472 0.00376 -3.12551 3.13360 -0.04597 -0.00391 3.09971 -3.13745 -0.00972 0.00008 3.12780 -1.03386 1.05512 -3.13233 3.13296 -1.06125 1.03449 1.10729 -3.08692 -0.99118 -1.01056 1.07681 -3.11008 -3.12909 -1.04172 1.05457 1.12674 -3.06908 -0.97279 2.37945 -0.79238 -1.84741 1.26395 0.22588 -2.94596 3.10627 -0.03675 -0.00550 3.13466 -3.10989 0.03831 0.00183 -3.13316 0.00460 3.14132 -3.13557 0.00115 0.00275 -3.14065 3.13767 -0.00574 0.00003 3.13871 -3.13668 0.00200 -0.00369 3.14082 3.13971 0.00104 -0.00002 -0.00004 -0.00005 -0.00007 0.00000 -0.00001 -0.00004 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00004 0.00000 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00003 0.00005 0.00007 -0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00004 -0.00003 -0.00002 -0.00005 0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00002 -0.00003 0.00001 -0.00003 -0.00003 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 -0.00008 -0.00003 0.00003 0.00005 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00005 -0.00006 0.00000 0.00002 0.00006 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00034 0.00039 -0.00098 -0.00092 -0.00103 -0.00097 -0.00101 0.00028 0.00035 0.00030 0.00058 0.00059 0.00059 -0.00074 -0.00072 -0.00072 -0.00005 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-0.00002 -0.00001 0.00119 0.00120 -0.00068 -0.00067 -0.00120 -0.00108 -0.00116 0.00066 0.00079 0.00071 0.00077 0.00065 0.00065 -0.00109 -0.00122 -0.00122 0.00015 -0.00051 -0.00013 0.00007 0.00060 0.00080 0.00217 0.00216 0.00219 0.00139 0.00139 0.00141 -0.00011 -0.00002 0.00006 -0.00016 0.00005 -0.00017 0.00003 -0.00007 0.00004 -0.00006 0.00067 0.00071 0.00075 0.00057 0.00061 0.00065 0.00065 0.00069 0.00074 0.00003 -0.00003 0.00001 0.00015 0.00009 0.00013 0.00022 0.00016 0.00020 -0.00339 -0.00317 -0.00353 -0.00331 -0.00340 -0.00318 0.00022 0.00028 0.00001 0.00006 -0.00020 -0.00015 0.00001 0.00007 -0.00002 0.00001 -0.00007 -0.00004 -0.00003 -0.00003 -0.00009 -0.00009 0.00000 0.00003 -0.00003 -0.00001 0.00002 0.00000 0.00002 0.00000 2.63938 2.77800 2.77676 2.61517 2.63172 2.77056 2.59004 2.67482 2.72203 2.92735 2.09184 2.09433 2.92765 2.09194 2.09703 2.05303 2.88683 2.08764 2.09171 2.05624 2.67504 2.67988 2.08663 2.08861 2.09115 2.08662 2.08821 2.09115 2.67316 2.07422 2.66741 2.07178 2.67027 2.07098 2.67526 2.07105 2.07082 2.09753 2.09436 2.09074 1.96389 2.08588 2.23325 1.82104 2.23348 2.22700 1.82270 1.98908 1.88809 1.90538 1.91014 1.91315 1.85296 1.98605 1.89134 1.90434 1.90989 1.91293 1.85460 1.86229 2.12349 2.29679 1.98505 1.83134 1.91534 1.93141 1.91619 1.88037 1.95484 2.07705 2.25121 2.10076 2.10306 2.07898 1.93374 1.93361 1.93282 1.88276 1.89063 1.88863 1.93406 1.93220 1.93376 1.88196 1.89089 1.88931 2.10485 2.08798 2.09036 2.10092 2.08138 2.10087 2.09462 2.09280 2.09576 2.09889 2.09130 2.09299 2.08810 2.09747 2.09761 3.11619 -0.03039 -0.06106 3.07554 1.45418 -2.70033 -0.69119 -1.65183 0.47685 2.48598 1.45906 -2.69542 -0.68314 -1.71805 0.41066 2.42294 -0.00630 -3.12977 0.00654 -3.10150 3.12813 0.02010 2.00245 -0.11068 -2.12669 -1.11792 3.05214 1.03613 0.00365 -3.12553 3.13366 -0.04612 -0.00385 3.09955 -3.13741 -0.00980 0.00012 3.12774 -1.03319 1.05583 -3.13157 3.13352 -1.06064 1.03514 1.10794 -3.08623 -0.99044 -1.01053 1.07678 -3.11007 -3.12894 -1.04163 1.05470 1.12695 -3.06892 -0.97259 2.37606 -0.79555 -1.85093 1.26064 0.22248 -2.94914 3.10649 -0.03648 -0.00549 3.13473 -3.11010 0.03816 0.00184 -3.13308 0.00458 3.14133 -3.13564 0.00111 0.00272 -3.14068 3.13757 -0.00583 0.00004 3.13874 -3.13671 0.00199 -0.00366 3.14082 3.13974 0.00104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000012 0.009763 0.002453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.482237e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 4 4 5 5 5 6 6 6 7 8 8 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 4 5 6 3 7 8 9 7 9 11 18 19 12 20 21 22 10 23 24 25 13 14 26 27 28 29 30 31 15 32 16 33 17 34 17 35 36 1.3967 1.4701 1.4694 1.3839 1.3927 1.4661 1.3706 1.4155 1.4404 1.5491 1.107 1.1083 1.5493 1.107 1.1097 1.0864 1.5277 1.1047 1.1069 1.0881 1.4156 1.4181 1.1042 1.1052 1.1066 1.1042 1.105 1.1066 1.4146 1.0976 1.4115 1.0963 1.413 1.0959 1.4157 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 4 4 5 3 3 7 2 1 1 7 1 1 1 11 11 18 1 1 1 12 12 20 2 2 4 2 2 2 10 10 23 3 3 4 8 8 13 5 5 5 26 26 27 6 6 6 29 29 30 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 1 1 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 16 16 16 17 17 17 5 6 6 7 8 8 9 7 9 9 11 18 19 18 19 19 12 20 21 20 21 21 4 22 22 10 23 24 23 24 24 4 25 25 13 14 14 26 27 28 27 28 28 29 30 31 30 31 31 15 32 32 16 33 33 17 34 34 17 35 35 16 36 36 120.1843 120.0005 119.787 112.5203 119.5153 127.9541 104.3403 127.9717 127.5953 104.4325 113.9597 108.1801 109.1713 109.4402 109.6201 106.1702 113.7934 108.3689 109.1027 109.4321 109.6015 106.2631 106.7023 121.6603 131.6027 113.744 104.9335 109.738 110.6538 109.7859 107.7371 112.0032 119.0033 128.989 120.3545 120.5075 119.1156 110.7983 110.7802 110.7431 107.8743 108.327 108.2118 110.8105 110.7077 110.7955 107.8322 108.3412 108.2475 120.6007 119.6322 119.7671 120.3727 119.2555 120.3706 120.0124 119.9077 120.0793 120.26 119.8211 119.9189 119.6377 120.1771 120.185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 4 4 4 6 6 6 4 4 4 5 5 5 7 8 3 3 8 8 3 3 3 7 7 7 2 2 1 1 9 9 1 1 7 7 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 2 2 23 23 24 24 8 8 14 14 8 8 13 13 10 10 32 32 10 10 33 33 13 13 34 34 14 14 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 3 7 7 7 7 8 8 8 8 8 8 9 9 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 9 7 9 11 18 19 11 18 19 12 20 21 12 20 21 9 9 4 22 4 22 10 23 24 10 23 24 4 25 2 22 2 22 3 25 3 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 14 13 14 13 14 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 178.476 -1.8103 -3.4599 176.2538 83.3874 -154.6559 -39.5362 -94.6809 27.2758 142.3955 83.5539 -154.4731 -39.1779 -98.3742 23.5988 138.894 -0.3694 -179.2932 0.3821 -177.7067 179.1944 1.1056 114.6075 -6.4653 -121.9757 -64.1317 174.7955 59.2851 0.2154 -179.0784 179.542 -2.6337 -0.2238 177.6006 -179.7624 -0.557 0.0046 179.21 -59.2356 60.4541 -179.4691 179.5052 -60.8052 59.2717 63.4429 -176.8675 -56.7907 -57.9006 61.6969 -178.1947 -179.2837 -59.6862 60.4222 64.5572 -175.8453 -55.7369 136.3324 -45.4002 -105.8486 72.4188 12.9418 -168.7908 177.976 -2.1057 -0.3154 179.603 -178.1839 2.1947 0.1048 -179.5166 0.2634 179.9841 -179.6548 0.0659 0.1578 -179.9458 179.775 -0.3287 0.002 179.835 -179.7183 0.1148 -0.2113 179.9556 179.8924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.16989999999993 AuxInfo=1/0/N:11,12,5,6,17,15,16,13,14,9,8,7,10,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.2/rA:36NNN2C3CCC3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s1;s2s4;s2;s3s4;s8;s5;s6;s10;s10;s13;s14;s15s16;s5;s5;s6;s6;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.621626 0.000000 3.663846 1.348786 0.000000 1.415324 2.241802 2.300366 0.000000 1.499689 4.648807 4.302182 2.459418 0.000000 1.492145 4.316113 4.720857 2.456254 2.506992 0.000000 2.531539 1.401778 2.284482 1.408432 3.800072 2.972944 0.000000 5.018372 1.476300 2.462905 3.681111 6.108597 5.517006 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15930 0.83091 0.82434 0.77044 0.98789 0.93656 1.11379 0.13325 0.07287 0.29746 1.15926 0.83100 0.84027 0.67488 1.00076 0.96955 1.08471 0.13509 0.09742 0.29917 1.15993 0.83014 0.89870 0.81224 0.96893 1.00755 0.88262 0.10190 0.18997 0.19928 1.17434 0.81419 0.76309 0.33037 0.85013 0.89401 0.85781 -0.08555 -0.07325 0.15484 1.17434 0.81425 0.73402 0.63877 0.86833 0.91374 0.84325 0.10847 0.13128 0.13213 1.17435 0.81424 0.73413 0.63543 0.93624 0.77103 0.91426 0.20187 0.07734 0.15105 1.17421 0.81433 0.74529 0.46692 0.85678 0.88224 0.90589 0.07351 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0.51150 0.23737 0.51539 0.26168 0.51313 0.26994 0.52033 0.24280 0.51484 0.21987 0.51959 0.25063 0.51909 0.24946 0.51932 0.24774 -0.0471 -2.8989 -0.1623 2.9038 -93.5526 -103.5257 -96.5771 0.0315 -5.0589 -2.8751 4.3325 -5.6406 1.3080 0.0315 -5.0589 -2.8751 -32.2477 -6.8063 -18.5029 -21.1636 -22.2871 -35.2822 -38.7639 3.4498 -4.3344 -4.4905 -5509.0486 -1223.4316 -590.8564 -67.5307 61.2312 -164.6952 -72.5361 71.7761 -65.1744 -1042.1510 -981.7264 -295.3686 -26.7210 7.7809 -51.7752 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 0 210.16989999999993 AuxInfo=1/0/N:11,12,5,6,17,15,16,13,14,9,8,7,10,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.2/rA:36NNN2C3CCC3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s1;s2s4;s2;s3s4;s8;s5;s6;s10;s10;s13;s14;s15s16;s5;s5;s6;s6;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.617295 0.000000 3.677752 1.383872 0.000000 1.396677 2.253046 2.330825 0.000000 1.470087 4.697737 4.363408 2.485262 0.000000 1.469414 4.350871 4.788592 2.482380 2.542946 0.000000 2.527251 1.392680 2.308897 1.415471 3.838642 3.007243 0.000000 5.013210 1.466084 2.462432 3.688493 6.154914 5.561027 2.569140 0.000000 2.545638 2.175601 1.370608 1.440428 3.017606 3.857668 2.257152 3.572138 0.000000 5.638516 2.507353 3.527347 4.433619 6.844928 6.002330 3.232906 1.527673 4.506288 0.000000 2.531873 5.324333 4.847642 3.303882 1.549079 3.453816 4.610765 6.755170 3.553066 7.700458 0.000000 2.529075 4.856056 5.434912 3.299581 3.484731 1.549254 3.535542 5.909852 4.640895 5.955751 4.720248 0.000000 6.655474 3.700345 4.846689 5.549628 7.965687 6.772283 4.216999 2.554087 5.798242 1.415587 8.810012 6.619195 0.000000 5.661921 3.007463 3.691478 4.540232 6.723874 6.130124 3.621848 2.558197 4.517360 1.418107 7.768292 5.852869 2.443044 0.000000 7.552622 4.879925 5.971301 6.547021 8.852939 7.566746 5.268690 3.857841 6.853562 2.458362 9.842906 7.142695 1.414558 2.825773 0.000000 6.686985 4.372413 5.073515 5.710120 7.748044 6.991301 4.799347 3.856449 5.804333 2.455141 8.916506 6.432177 2.820669 1.411544 2.445260 0.000000 7.569161 5.153845 6.068000 6.618599 8.758303 7.668164 5.515416 4.369232 6.859129 2.841965 9.893532 7.058603 2.448934 2.451643 1.413049 1.415672 0.000000 2.098084 5.584110 5.361056 3.346252 1.106950 2.612942 4.589420 7.014721 4.039509 7.560713 2.183210 3.266227 8.619349 7.356186 9.400421 8.250987 9.235858 0.000000 2.111751 4.644168 4.069605 2.652668 1.108271 3.378089 4.033151 6.092845 2.732284 6.728341 2.186515 4.047545 7.958392 6.429098 8.800089 7.439300 8.572327 1.771132 0.000000 2.099969 5.339723 5.659004 3.345679 2.601955 1.107008 4.031463 6.582132 4.604719 7.092949 3.223804 2.183301 7.847102 7.229372 8.648164 8.085355 8.759627 2.370419 3.614666 0.000000 2.111348 4.081527 4.744527 2.646073 3.363285 1.109670 2.730652 5.131793 4.043058 5.647597 3.987544 2.187471 6.269924 6.023110 7.148023 6.926341 7.447571 3.616616 4.199940 1.773377 0.000000 3.010328 2.169831 3.326627 2.286024 4.453241 2.953535 1.086411 2.873995 3.331596 3.218422 5.273163 3.240992 3.879694 3.749008 4.841811 4.731582 5.209960 5.032620 4.797250 4.000042 2.437618 0.000000 5.645902 2.050514 2.439745 4.259896 6.622252 6.384026 3.387931 1.104740 3.763907 2.178254 7.110186 6.813032 3.190858 2.958618 4.422800 4.255197 4.853727 7.559041 6.431106 7.370317 6.018812 3.884634 0.000000 5.350248 2.114396 3.197405 4.118763 6.572260 5.715268 2.897136 1.106879 4.188320 2.168816 7.027528 6.177795 2.636194 3.456927 4.046674 4.620067 4.859112 7.426045 6.673101 6.681525 5.086798 2.952656 1.786251 0.000000 2.988547 3.205725 2.123391 2.287160 2.914788 4.432654 3.324540 4.530718 1.088117 5.472269 3.238065 5.267374 6.805246 5.361253 7.835585 6.614652 7.756380 3.952474 2.376306 5.003469 4.774555 4.384059 4.550630 5.168761 0.000000 2.809590 4.804273 4.194731 3.107786 2.198537 3.913338 4.331211 6.182041 3.026569 7.278087 1.104183 5.250368 8.415382 7.445929 9.539608 8.690630 9.665235 3.105497 2.557936 3.903985 4.230219 5.115844 6.416376 6.429602 2.657311 0.000000 2.818841 5.750125 5.485092 3.744304 2.199102 3.293848 4.884820 7.126300 4.268661 8.083911 1.105238 4.683970 9.074847 8.283681 10.124821 9.416163 10.282351 2.537608 3.108591 2.802896 3.680194 5.368704 7.579933 7.245899 4.145366 1.786033 0.000000 3.478142 6.256929 5.629669 4.260121 2.199644 4.386382 5.620102 7.697817 4.318903 8.631064 1.106585 5.522903 9.792827 8.599597 10.800532 9.725598 10.772781 2.527857 2.515545 4.037429 5.021099 6.320384 7.975564 8.030392 3.770538 1.792251 1.791802 0.000000 2.796643 4.216841 4.921978 3.094019 3.935664 2.198847 3.005966 5.133035 4.354009 4.995253 5.247047 1.104183 5.646670 4.822885 6.100434 5.340005 5.962568 3.933755 4.284466 3.105696 2.566082 2.639367 6.058090 5.482332 5.107987 5.604173 5.354191 6.093774 0.000000 2.823727 5.487081 5.860808 3.754349 3.347341 2.198179 4.258581 6.622342 4.933236 6.627304 4.714374 1.105031 7.390217 6.318795 7.836781 6.828831 7.579385 2.862159 3.769170 2.529254 3.108559 4.148392 7.446709 7.015404 5.378671 5.388130 4.797280 5.335941 1.785389 0.000000 3.476257 5.645152 6.365923 4.249176 4.416530 2.200471 4.294141 6.565395 5.642410 6.527643 5.513977 1.106593 6.992322 6.522318 7.429582 6.982594 7.426696 4.088208 5.080245 2.536123 2.510328 3.766383 7.541948 6.700863 6.309844 6.084595 5.293942 6.316656 1.792417 1.792045 0.000000 6.957909 3.986247 5.189923 5.864204 8.310674 6.996742 4.475765 2.754787 6.156576 2.178343 9.009584 7.001218 1.097634 3.438415 2.178875 3.918290 3.441766 8.999114 8.410698 8.022266 6.340773 4.059469 3.380207 2.378810 7.185012 8.560904 9.174882 10.035116 6.120131 7.872322 7.292895 0.000000 5.156613 2.752447 3.057089 4.027696 6.047082 5.844541 3.418150 2.753351 3.788596 2.175447 7.097815 5.655008 3.434213 1.096332 3.922085 2.181566 3.446940 6.711299 5.618097 6.908245 5.893989 3.828094 2.973401 3.807030 4.508687 6.771836 7.724125 7.848139 4.699682 5.985032 6.468861 4.340854 0.000000 8.424960 5.814467 6.961945 7.466476 9.771517 8.314361 6.139735 4.731751 7.844476 3.448620 10.737069 7.859538 2.178971 3.921676 1.095915 3.440263 2.179456 10.290656 9.782744 9.367992 7.815169 5.598296 5.294289 4.728094 8.849979 10.441702 10.948866 11.723578 6.847680 8.602725 8.022214 2.505936 5.017977 0.000000 7.008872 5.049000 5.556580 6.128629 7.933438 7.368578 5.416232 4.732046 6.161982 3.446108 9.190528 6.684088 3.916618 2.175359 3.438801 1.095954 2.180125 8.360454 7.515016 8.431306 7.455855 5.431708 5.046060 5.587029 6.856115 9.032586 9.764343 9.914585 5.609494 6.912329 7.277170 5.014237 2.510862 4.346905 0.000000 8.451576 6.220284 7.108492 7.577899 9.618789 8.478617 6.513800 5.465020 7.852756 3.937792 10.819515 7.724148 3.443117 3.444561 2.180433 2.182879 1.095827 10.022462 9.416181 9.551051 8.298378 6.158521 5.926947 5.934533 8.724530 10.645017 11.207074 11.678035 6.629105 8.183152 8.018612 4.347854 4.352925 2.513165 2.513281 0.000000 0.9194211 0.2211614 0.1988939 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= 203 203 203 203 203 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 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= 9870 NPrTT= 49869 LenC2= 8817 LenP2D= 28399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.01D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -707.837590151541 -707.912919867084 -0.075329715542 -708.068136959273 -0.155217092190 -707.473324805157 0.594812154116 -708.065518378091 -0.592193572934 -708.134320472950 -0.068802094859 -708.135421656578 -0.001101183628 -708.135542935743 -0.000121279166 -708.135563559157 -0.000020623414 -708.135569336559 -0.000005777402 -708.135613083576 -0.000043747017 -708.135613782499 -0.000000698922 -708.135613563062 0.000000219436 -708.135613841539 -0.000000278476 -708.135613845495 -0.000000003956 -708.135613845940 -0.000000000445 -708.135613846013 -0.000000000073 -708.135613846004 0.000000000009 -708.135613846 18 7.049393116716e+02 -3.962685568060e+03 1.391015754427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.85212410e-02 -1.14052201e+00 -6.38415423e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004276776 -0.011054916 -0.019294596 -0.003719416 -0.018294512 0.012349132 0.002178411 0.027959741 -0.011844814 0.008425897 0.003143724 0.005264007 0.001320608 -0.000347137 0.006455725 0.006744413 0.002745954 0.013467799 0.000507936 0.014813971 -0.004711669 0.002273049 0.009597317 0.007062922 -0.007138410 -0.016204937 0.008166689 0.003871975 0.003686810 0.009889816 0.003213887 0.003492428 0.000849088 -0.005355375 -0.000751885 -0.003636506 -0.000151507 -0.001192420 0.003406167 0.003633201 0.006443142 -0.004633479 -0.005797112 -0.008955432 0.003908696 -0.000472272 0.002911866 -0.009717776 -0.006916661 -0.006078266 -0.005200485 -0.002884392 0.001210486 0.003619178 -0.001586872 -0.000709777 0.001590703 -0.003935500 0.001576635 -0.000061259 0.001872485 0.000434603 -0.003404574 -0.005381252 -0.009674726 0.006224040 0.009807972 -0.007825558 -0.002731986 -0.000330984 -0.000114464 -0.006409914 0.001968424 0.008184093 -0.004530541 -0.002978172 0.002932779 0.000353079 0.001972079 -0.003685459 0.002374778 0.005332641 0.003381894 -0.006168743 -0.003777275 0.001965280 0.000850957 0.004590842 0.001234579 -0.005344521 0.000429480 -0.007117895 0.001823753 0.001443442 -0.000420537 0.005857859 0.001886376 0.002428413 -0.000407727 -0.002598454 -0.003907875 0.001728015 -0.000861517 0.000994057 -0.004436510 -0.003311169 -0.002801979 -0.002707304 0.027959741 0.006529087 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -708.144959830076 -708.144983783962 -0.000023953886 -708.144983746606 0.000000037356 -708.144983923209 -0.000000176604 -708.144983950148 -0.000000026939 -708.144983955000 -0.000000004851 -708.144983955150 -0.000000000151 -708.144983955177 -0.000000000026 -708.144983955179 -0.000000000003 -708.144983955 9 7.045227158976e+02 -3.934332514592e+03 1.377098647988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 -14.055941 -14.004333 -14.000934 -9.940035 -9.928653 -9.928157 -9.926722 -9.917072 -9.911287 -9.908131 -9.907648 -9.906909 -9.906511 -9.903163 -9.898762 -9.883307 -9.882550 -0.945993 -0.850872 -0.783969 -0.753929 -0.703409 -0.692882 -0.685041 -0.674372 -0.649768 -0.615010 -0.573141 -0.562922 -0.547011 -0.533997 -0.505708 -0.497744 -0.471057 -0.458988 -0.432966 -0.424335 -0.415760 -0.397722 -0.396384 -0.389961 -0.384191 -0.375178 -0.372982 -0.367161 -0.357263 -0.345188 -0.342266 -0.340319 -0.324285 -0.318249 -0.316053 -0.304499 -0.303786 -0.299348 -0.297151 -0.245226 -0.227027 -0.224268 -0.224075 -0.203216 -0.141159 -0.040906 -0.038268 -0.012413 0.052345 0.083906 0.084672 0.091289 0.095624 0.097933 0.104624 0.106489 0.114850 0.119947 0.122719 0.126507 0.131706 0.140691 0.143863 0.151980 0.155595 0.156887 0.158949 0.163588 0.174041 0.175107 0.181266 0.190839 0.192548 0.198065 0.207824 0.213842 0.221008 0.232679 0.234952 0.242179 0.251284 0.253099 0.265180 0.269540 0.272092 0.277083 0.283704 0.290015 0.295296 0.305400 0.313203 0.326012 0.330023 0.345149 0.346774 0.350926 0.351865 0.362619 0.365733 0.370163 0.376050 0.385582 0.393402 0.396527 0.401115 0.403559 0.411407 0.421903 0.430027 0.436286 0.438147 0.445658 0.460414 0.473115 0.478471 0.488378 0.500578 0.506400 0.524633 0.527941 0.553509 0.567157 0.591279 0.605984 0.610510 0.623291 0.635015 0.647894 0.660591 0.669866 0.681118 0.710391 0.744067 0.751713 0.811501 0.821118 0.837915 0.871205 0.888540 0.893176 0.899490 0.912575 0.923374 0.936307 0.946206 0.970969 0.983603 0.989482 1.001031 1.027538 1.038724 1.052334 1.069354 1.082142 1.092703 1.104146 1.112119 1.116117 1.132479 1.144630 1.146046 1.153815 1.176744 1.193992 1.242608 1.266794 1.303116 1.315537 1.340777 1.411383 1.463507 1.480589 1.507176 1.577236 22.299025 22.380193 22.524252 22.530620 22.533921 22.555193 22.604564 22.616565 22.622427 22.647539 22.654149 22.677123 22.701219 22.775099 31.457378 31.533220 31.576814 22.045830 22.048475 22.047082 15.956780 15.959449 15.959485 15.956630 15.955590 15.955422 15.955901 15.955155 15.956210 15.956101 15.954751 15.954338 15.957183 15.957176 1.908738 1.823263 1.529988 1.732402 1.736175 1.450621 1.664849 1.609441 1.554450 1.644456 1.390550 1.523412 1.445671 1.539466 1.454246 1.494700 1.166331 1.086489 1.278482 1.243786 1.352964 1.255846 1.315032 1.180595 1.191753 1.249478 1.203429 1.188471 1.384180 1.173460 1.244800 1.289894 1.138433 1.029413 1.222203 1.340159 1.205926 1.334527 1.183032 1.490918 1.136528 1.536949 1.614841 1.471234 1.718218 1.399412 1.391335 1.881511 1.575674 1.505027 1.295580 1.348884 1.323537 1.222980 1.150263 1.081826 1.252816 1.702445 1.348148 1.308669 1.134599 1.290748 1.261121 1.316153 1.240173 1.289695 1.093440 1.059836 1.034638 1.048066 1.187021 1.320616 1.301249 1.190907 1.281074 1.147343 1.470344 1.283065 1.188512 1.479500 1.322320 1.274786 1.396072 1.429020 1.442560 1.362717 1.721191 1.502346 1.483206 1.955287 1.603473 1.593894 1.780301 1.614070 1.591658 1.898948 1.823826 1.666838 2.084596 1.825189 1.659457 1.958469 1.600435 2.089157 1.969351 1.621591 2.069675 1.819266 1.907196 2.018172 1.937888 2.196158 2.078934 1.968354 2.499080 2.130547 2.029271 2.155276 2.697197 1.960063 2.055056 2.515802 2.269092 2.304808 1.876597 2.723086 2.300217 2.198016 2.036839 2.337159 1.849446 2.686323 2.487260 2.436392 2.361852 2.521614 2.480570 2.622070 2.919332 2.968554 2.796835 2.925782 2.938699 2.907137 2.830013 3.032213 2.986062 3.024962 2.855947 2.757203 3.006121 2.632880 2.735963 2.670521 2.572409 2.510218 2.652504 2.621945 2.628699 2.681803 2.801608 2.779500 2.549125 2.773661 2.736244 2.791483 2.841443 2.935608 2.783756 2.762146 3.677558 3.073306 3.599325 4.105636 57.409310 57.407657 57.408057 57.410518 57.408182 57.406134 57.403571 57.402856 57.379307 57.381845 57.386272 57.395041 57.389734 57.381445 80.089726 80.049779 80.071564 7.045227158976D+02 PT3894.900S 2017-11-14T13:44:31.000+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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.126803 -0.092105 -0.051270 0.320014 -0.358578 -0.409953 -0.317360 -0.553761 -0.459535 0.495495 -0.685983 -0.687385 -0.442137 -0.370233 -0.221137 -0.222357 -0.244388 0.210918 0.215109 0.217680 0.215140 0.278222 0.249780 0.218926 0.262825 0.238484 0.226896 0.206176 0.251134 0.222934 0.216928 0.236877 0.265284 0.229782 0.231444 0.232939 0.00000 -9.92816 -9.92672 -9.91707 -9.91129 -9.90813 -9.90765 -9.90691 -9.90651 -9.90316 -9.89876 -9.88331 -9.88255 -0.94599 -0.85087 -0.78397 -0.75393 -0.70341 -0.69288 -0.68504 -0.67437 -0.64977 -0.61501 -0.57314 -0.56292 -0.54701 -0.53400 -0.50571 -0.49774 -0.47106 -0.45899 -0.43297 -0.42433 -0.41576 -0.39772 -0.39638 -0.38996 -0.38419 -0.37518 -0.37298 -0.36716 -0.35726 -0.34519 -0.34227 -0.34032 -0.32429 -0.31825 -0.31605 -0.30450 -0.30379 -0.29935 -0.29715 -0.24523 -0.22703 -0.22427 -0.22408 -0.20322 -0.14116 -0.04091 -0.03827 -0.01241 0.05234 0.08391 0.08467 0.09129 0.09562 0.09793 0.10462 0.10649 0.11485 0.11995 0.12272 0.12651 0.13171 0.14069 0.14386 0.15198 0.15560 0.15689 0.15895 0.16359 0.17404 0.17511 0.18127 0.19084 0.19255 0.19807 0.20782 0.21384 0.22101 0.23268 0.23495 0.24218 0.25128 0.25310 0.26518 0.26954 0.27209 0.27708 0.28370 0.29002 0.29530 0.30540 0.31320 0.32601 0.33002 0.34515 0.34677 0.35093 0.35187 0.36262 0.36573 0.37016 0.37605 0.38558 0.39340 0.39653 0.40112 0.40356 0.41141 0.42190 0.43003 0.43629 0.43815 0.44566 0.46041 0.47311 0.47847 0.48838 0.50058 0.50640 0.52463 0.52794 0.55351 0.56716 0.59128 0.60598 0.61051 0.62329 0.63501 0.64789 0.66059 0.66987 0.68112 0.71039 0.74407 0.75171 0.81150 0.82112 0.83791 0.87121 0.88854 0.89318 0.89949 0.91258 0.92337 0.93631 0.94621 0.97097 0.98360 0.98948 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15902 0.83127 0.80278 0.70106 0.98327 0.95015 1.17995 0.11529 0.07566 0.33586 1.15927 0.83100 0.83787 0.68614 1.00210 0.94661 1.10123 0.14316 0.07265 0.33135 1.16005 0.83003 0.90672 0.82675 0.95341 0.97850 0.89185 0.10930 0.16661 0.23525 1.17433 0.81425 0.76166 0.30626 0.85885 0.89651 0.84917 -0.05370 -0.09748 0.16827 1.17433 0.81429 0.73323 0.63395 0.83826 0.91289 0.87817 0.09780 0.16479 0.13567 1.17433 0.81429 0.73327 0.63321 0.93965 0.77781 0.91196 0.17364 0.05853 0.15806 1.17422 0.81437 0.74378 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0.25058 0.51043 0.27507 0.50929 0.28137 0.51049 0.24919 0.51037 0.27378 0.50935 0.28213 0.51612 0.25418 0.51303 0.22951 0.51615 0.25785 0.51597 0.25695 0.51589 0.25556 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.134310 -0.111395 -0.058473 0.321872 -0.383377 -0.374749 -0.294306 -0.532942 -0.452109 0.471494 -0.664207 -0.667194 -0.437463 -0.357304 -0.216395 -0.222185 -0.243352 0.211690 0.218528 0.212840 0.214766 0.269741 0.257154 0.221275 0.253960 0.239122 0.214499 0.209335 0.240320 0.215854 0.208522 0.229701 0.257455 0.226002 0.227081 0.228553 0.00000 3.44309042e-01 -1.11175553e+00 2.59452298e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8751 -2.8258 0.0659 2.9589 -88.7008 -106.0768 -96.7691 1.5753 -4.5243 -2.5636 8.4814 -8.8945 0.4131 1.5753 -4.5243 -2.5636 -15.5265 -4.7993 -10.6035 -11.3277 -25.1333 -20.4961 -36.0251 2.5677 -5.1987 -6.9916 -5704.7936 -1257.8879 -577.6361 -44.2037 101.2749 -202.7769 -107.6476 138.0919 -90.5255 -1113.4281 -1026.3664 -303.4911 -43.3983 31.0936 -54.8624 0 -708.144984 5.165E-9 2.083E-5 6.3057415,-6.6128764,0.3071348,1.1712163,-3.3637308,-1.9059542 C01 [X(C14H19N3)] 0.344309 -1.1117555 0.0259452 @ 0.000043908 -0.000020498 -0.000020482 0.000056679 0.000068164 -0.000074031 0.000018119 -0.000039129 0.000063902 0.000013313 -0.000037721 -0.000008283 -0.000038702 0.000004418 0.000031139 -0.000024963 0.000054522 -0.000004012 -0.000019803 0.000000595 0.000026663 -0.000009279 -0.000015294 -0.000014851 -0.000075276 0.000017272 0.000003807 -0.000011429 -0.000015329 0.000061545 0.000013813 -0.000011389 0.000001565 0.000003178 -0.000000922 -0.000003907 0.000026245 -0.000002716 -0.000004646 -0.000007201 0.000010891 -0.000020258 -0.000009327 -0.000009561 -0.000007592 0.000013446 0.000014728 -0.000010645 -0.000005443 -0.000005557 0.000014451 -0.000003982 -0.000004396 -0.000008391 0.000003025 0.000003296 0.000002467 -0.000004350 0.000006150 -0.000014212 0.000002253 -0.000013219 0.000010552 0.000018848 -0.000017515 0.000003436 0.000012741 -0.000004567 -0.000006173 -0.000000089 0.000004428 0.000001368 0.000002465 -0.000001533 -0.000002072 -0.000011486 0.000004220 0.000002856 0.000004237 -0.000001909 -0.000002908 0.000001885 0.000006963 -0.000005132 -0.000006489 0.000001230 -0.000012496 0.000001764 0.000006233 -0.000015667 -0.000002359 -0.000001710 0.000000375 0.000001133 -0.000002509 0.000007350 0.000003234 0.000006000 0.000003167 -0.000002395 -0.000005778 0.000002385 -0.000003599 0.000003738 -0.000000997 -0.000004111 -0.000001595 -0.000000271 210.16989999999993 AuxInfo=1/0/N:11,12,5,6,17,15,16,13,14,9,8,7,10,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.2/rA:36NNN2C3CCC3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s1;s2s4;s2;s3s4;s8;s5;s6;s10;s10;s13;s14;s15s16;s5;s5;s6;s6;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000206690 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H19N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 210.16989999999993 0 1 AuxInfo=1/0/N:11,12,5,6,17,15,16,13,14,9,8,7,10,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.2/rA:36NNN2C3CCC3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s1;s2s4;s2;s3s4;s8;s5;s6;s10;s10;s13;s14;s15s16;s5;s5;s6;s6;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21027.inp" -scrdir="/scratch/" chk=000206690-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000206690 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000159 0.000036 0.088824 0.028788 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.744215e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1144.5661590073 208 484 208 62 62 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 0 210.16989999999993 AuxInfo=1/0/N:11,12,5,6,17,15,16,13,14,9,8,7,10,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.2/rA:36NNN2C3CCC3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s1;s2s4;s2;s3s4;s8;s5;s6;s10;s10;s13;s14;s15s16;s5;s5;s6;s6;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.617295 0.000000 3.677752 1.383871 0.000000 1.396677 2.253045 2.330825 0.000000 1.470087 4.697736 4.363408 2.485262 0.000000 1.469414 4.350871 4.788593 2.482381 2.542946 0.000000 2.527251 1.392680 2.308897 1.415471 3.838641 3.007243 0.000000 5.013210 1.466084 2.462431 3.688492 6.154914 5.561028 2.569140 0.000000 2.545638 2.175600 1.370608 1.440428 3.017606 3.857669 2.257152 3.572138 0.000000 5.638516 2.507354 3.527348 4.433619 6.844928 6.002330 3.232907 1.527673 4.506289 0.000000 2.531872 5.324332 4.847642 3.303882 1.549079 3.453816 4.610765 6.755169 3.553066 7.700458 0.000000 2.529075 4.856055 5.434912 3.299581 3.484731 1.549254 3.535542 5.909852 4.640895 5.955752 4.720248 0.000000 6.655475 3.700346 4.846689 5.549628 7.965687 6.772284 4.217000 2.554088 5.798243 1.415587 8.810011 6.619196 0.000000 5.661921 3.007463 3.691478 4.540232 6.723874 6.130125 3.621849 2.558197 4.517361 1.418107 7.768292 5.852869 2.443044 0.000000 7.552622 4.879925 5.971301 6.547021 8.852939 7.566746 5.268690 3.857842 6.853562 2.458362 9.842906 7.142695 1.414558 2.825772 0.000000 6.686986 4.372413 5.073515 5.710120 7.748045 6.991301 4.799347 3.856450 5.804333 2.455142 8.916506 6.432178 2.820669 1.411545 2.445260 0.000000 7.569161 5.153845 6.068000 6.618599 8.758303 7.668164 5.515416 4.369233 6.859129 2.841966 9.893532 7.058603 2.448933 2.451642 1.413049 1.415671 0.000000 2.098084 5.584110 5.361056 3.346253 1.106951 2.612942 4.589420 7.014722 4.039509 7.560713 2.183210 3.266227 8.619350 7.356187 9.400422 8.250988 9.235858 0.000000 2.111751 4.644168 4.069605 2.652669 1.108271 3.378089 4.033151 6.092845 2.732285 6.728341 2.186515 4.047545 7.958392 6.429099 8.800089 7.439300 8.572328 1.771133 0.000000 2.099970 5.339723 5.659004 3.345680 2.601955 1.107008 4.031463 6.582132 4.604720 7.092949 3.223804 2.183300 7.847102 7.229373 8.648164 8.085356 8.759628 2.370420 3.614667 0.000000 2.111348 4.081527 4.744528 2.646074 3.363285 1.109670 2.730651 5.131793 4.043058 5.647597 3.987544 2.187471 6.269924 6.023110 7.148023 6.926341 7.447571 3.616617 4.199940 1.773377 0.000000 3.010329 2.169831 3.326628 2.286025 4.453241 2.953535 1.086412 2.873995 3.331596 3.218422 5.273163 3.240992 3.879694 3.749008 4.841810 4.731582 5.209960 5.032621 4.797251 4.000042 2.437618 0.000000 5.645901 2.050514 2.439744 4.259895 6.622252 6.384026 3.387931 1.104739 3.763906 2.178254 7.110185 6.813031 3.190859 2.958618 4.422800 4.255197 4.853727 7.559041 6.431106 7.370318 6.018812 3.884634 0.000000 5.350248 2.114396 3.197405 4.118762 6.572259 5.715268 2.897136 1.106879 4.188320 2.168816 7.027527 6.177795 2.636195 3.456926 4.046675 4.620067 4.859112 7.426046 6.673101 6.681526 5.086798 2.952656 1.786251 0.000000 2.988547 3.205725 2.123390 2.287159 2.914788 4.432654 3.324539 4.530717 1.088117 5.472269 3.238064 5.267374 6.805246 5.361253 7.835585 6.614652 7.756380 3.952474 2.376306 5.003469 4.774555 4.384059 4.550630 5.168761 0.000000 2.809590 4.804273 4.194731 3.107786 2.198538 3.913338 4.331210 6.182040 3.026569 7.278088 1.104183 5.250368 8.415382 7.445930 9.539608 8.690630 9.665235 3.105497 2.557937 3.903985 4.230219 5.115845 6.416375 6.429602 2.657311 0.000000 2.818841 5.750124 5.485091 3.744304 2.199102 3.293848 4.884819 7.126299 4.268661 8.083911 1.105238 4.683970 9.074847 8.283681 10.124821 9.416163 10.282350 2.537608 3.108591 2.802897 3.680194 5.368704 7.579932 7.245898 4.145365 1.786033 0.000000 3.478142 6.256928 5.629668 4.260121 2.199644 4.386382 5.620102 7.697816 4.318902 8.631064 1.106586 5.522903 9.792827 8.599597 10.800532 9.725598 10.772781 2.527857 2.515545 4.037430 5.021100 6.320384 7.975564 8.030391 3.770538 1.792251 1.791803 0.000000 2.796643 4.216841 4.921978 3.094019 3.935663 2.198847 3.005965 5.133035 4.354008 4.995254 5.247046 1.104183 5.646670 4.822885 6.100434 5.340005 5.962568 3.933755 4.284466 3.105696 2.566082 2.639367 6.058089 5.482333 5.107986 5.604173 5.354190 6.093774 0.000000 2.823727 5.487081 5.860808 3.754349 3.347341 2.198179 4.258581 6.622343 4.933236 6.627305 4.714374 1.105031 7.390217 6.318795 7.836781 6.828832 7.579385 2.862159 3.769170 2.529253 3.108559 4.148393 7.446709 7.015404 5.378671 5.388130 4.797279 5.335941 1.785388 0.000000 3.476257 5.645151 6.365922 4.249176 4.416530 2.200470 4.294140 6.565395 5.642410 6.527643 5.513977 1.106593 6.992321 6.522318 7.429581 6.982593 7.426696 4.088208 5.080245 2.536122 2.510327 3.766382 7.541947 6.700862 6.309843 6.084594 5.293942 6.316656 1.792417 1.792045 0.000000 6.957909 3.986247 5.189924 5.864204 8.310675 6.996743 4.475765 2.754788 6.156576 2.178342 9.009583 7.001219 1.097634 3.438414 2.178875 3.918290 3.441765 8.999115 8.410698 8.022267 6.340773 4.059469 3.380207 2.378810 7.185012 8.560904 9.174882 10.035116 6.120132 7.872322 7.292895 0.000000 5.156613 2.752448 3.057089 4.027696 6.047082 5.844542 3.418151 2.753351 3.788597 2.175447 7.097815 5.655008 3.434213 1.096332 3.922085 2.181566 3.446939 6.711300 5.618097 6.908246 5.893989 3.828094 2.973401 3.807030 4.508687 6.771837 7.724125 7.848139 4.699682 5.985033 6.468861 4.340854 0.000000 8.424960 5.814468 6.961945 7.466475 9.771517 8.314361 6.139735 4.731751 7.844476 3.448620 10.737068 7.859538 2.178970 3.921676 1.095914 3.440263 2.179456 10.290657 9.782744 9.367992 7.815169 5.598295 5.294289 4.728094 8.849978 10.441702 10.948866 11.723577 6.847680 8.602725 8.022214 2.505936 5.017977 0.000000 7.008872 5.049000 5.556580 6.128629 7.933438 7.368578 5.416232 4.732046 6.161982 3.446109 9.190527 6.684088 3.916618 2.175359 3.438801 1.095954 2.180125 8.360454 7.515016 8.431305 7.455855 5.431708 5.046060 5.587029 6.856115 9.032586 9.764343 9.914585 5.609493 6.912329 7.277170 5.014237 2.510862 4.346905 0.000000 8.451576 6.220284 7.108492 7.577899 9.618789 8.478618 6.513801 5.465021 7.852757 3.937792 10.819515 7.724148 3.443117 3.444561 2.180433 2.182879 1.095827 10.022462 9.416182 9.551051 8.298378 6.158521 5.926948 5.934534 8.724530 10.645018 11.207074 11.678035 6.629105 8.183153 8.018612 4.347854 4.352925 2.513165 2.513281 0.000000 C14H19N3 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 0 210.16989999999993 AuxInfo=1/0/N:11,12,5,6,17,15,16,13,14,9,8,7,10,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.2/rA:36NNN2C3CCC3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s1;s2s4;s2;s3s4;s8;s5;s6;s10;s10;s13;s14;s15s16;s5;s5;s6;s6;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9194211 0.2211614 0.1988939 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= 9870 NPrTT= 49869 LenC2= 8817 LenP2D= 28399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.01D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -707.862727591304 -707.934034813774 -0.071307222470 -708.078088207928 -0.144053394153 -707.458179882266 0.619908325662 -708.070797316689 -0.612617434423 -708.143472777804 -0.072675461116 -708.144681037557 -0.001208259752 -708.144791970864 -0.000110933307 -708.144812058886 -0.000020088022 -708.144814998737 -0.000002939852 -708.145005360192 -0.000190361455 -708.145005648641 -0.000000288449 -708.145005557036 0.000000091605 -708.145005764477 -0.000000207441 -708.145005774960 -0.000000010483 -708.145005775515 -0.000000000555 -708.145005775573 -0.000000000058 -708.145005775598 -0.000000000025 -708.145005776 18 7.045225436611e+02 -3.934331934412e+03 1.377098225968e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 402653184 MDV= 166264211 LenX= 166264211 LenY= 166220506 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= 21736 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812862. 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= 21736 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= 9.05D-15 1.00D-09 XBig12= 3.03D+02 6.88D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.05D-15 1.00D-09 XBig12= 8.89D+01 2.52D+00. 108 vectors produced by pass 2 Test12= 9.05D-15 1.00D-09 XBig12= 2.54D-01 5.09D-02. 108 vectors produced by pass 3 Test12= 9.05D-15 1.00D-09 XBig12= 7.92D-05 7.44D-04. 60 vectors produced by pass 4 Test12= 9.05D-15 1.00D-09 XBig12= 9.70D-09 8.44D-06. 5 vectors produced by pass 5 Test12= 9.05D-15 1.00D-09 XBig12= 8.34D-13 7.31D-08. 3 vectors produced by pass 6 Test12= 9.05D-15 1.00D-09 XBig12= 3.89D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 5.76D-15 Solved reduced A of dimension 500 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.604 -16.787 148.711 14.871 -1.073 142.249 329.952 -37.562 266.564 46.254 -12.088 284.314 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2188.100S 2017-11-14T13:53:53.000+01:00 -14.05595 -14.00434 -14.00093 -9.94004 -9.92865 -9.92815 -9.92674 -9.91708 -9.91130 -9.90814 -9.90766 -9.90692 -9.90652 -9.90317 -9.89877 -9.88330 -9.88255 -0.94600 -0.85087 -0.78398 -0.75393 -0.70341 -0.69288 -0.68505 -0.67438 -0.64977 -0.61501 -0.57314 -0.56292 -0.54702 -0.53400 -0.50571 -0.49775 -0.47106 -0.45899 -0.43297 -0.42433 -0.41576 -0.39772 -0.39639 -0.38996 -0.38419 -0.37518 -0.37299 -0.36716 -0.35727 -0.34519 -0.34227 -0.34032 -0.32429 -0.31826 -0.31606 -0.30450 -0.30379 -0.29935 -0.29715 -0.24523 -0.22703 -0.22427 -0.22408 -0.20322 -0.14116 -0.04091 -0.03827 -0.01242 0.05234 0.08390 0.08467 0.09129 0.09562 0.09791 0.10463 0.10649 0.11485 0.11995 0.12271 0.12651 0.13169 0.14069 0.14386 0.15197 0.15559 0.15689 0.15896 0.16359 0.17404 0.17511 0.18126 0.19083 0.19255 0.19806 0.20781 0.21383 0.22099 0.23267 0.23495 0.24218 0.25128 0.25310 0.26516 0.26953 0.27207 0.27707 0.28367 0.28998 0.29526 0.30540 0.31320 0.32599 0.33000 0.34515 0.34676 0.35092 0.35186 0.36259 0.36573 0.37015 0.37608 0.38557 0.39333 0.39651 0.40109 0.40351 0.41138 0.42184 0.42999 0.43628 0.43812 0.44568 0.46040 0.47307 0.47849 0.48842 0.50056 0.50639 0.52462 0.52794 0.55346 0.56716 0.59129 0.60598 0.61050 0.62330 0.63504 0.64788 0.66060 0.66988 0.68110 0.71040 0.74409 0.75173 0.81151 0.82109 0.83791 0.87122 0.88854 0.89317 0.89949 0.91258 0.92339 0.93631 0.94620 0.97097 0.98360 0.98949 1.00105 1.02753 1.03870 1.05234 1.06934 1.08211 1.09269 1.10415 1.11212 1.11612 1.13247 1.14463 1.14603 1.15381 1.17674 1.19398 1.24258 1.26678 1.30312 1.31554 1.34078 1.41140 1.46345 1.48059 1.50715 1.57722 22.29901 22.38018 22.52425 22.53062 22.53392 22.55518 22.60456 22.61656 22.62243 22.64754 22.65414 22.67711 22.70121 22.77509 31.45737 31.53321 31.57682 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.134217 -0.111394 -0.058467 0.321790 -0.383143 -0.374849 -0.294326 -0.532845 -0.452198 0.471338 -0.664253 -0.667146 -0.437451 -0.357217 -0.216313 -0.222206 -0.243409 0.211623 0.218504 0.212850 0.214771 0.269748 0.257147 0.221269 0.253997 0.239108 0.214496 0.209348 0.240317 0.215846 0.208507 0.229712 0.257404 0.225975 0.227095 0.228589 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 N N N C C C C C C C C C C C C C C -0.134217 -0.111394 -0.058467 0.321790 0.046984 0.052772 -0.024578 -0.054429 -0.198201 0.471338 -0.001301 -0.002477 -0.207739 -0.099813 0.009662 0.004889 -0.014820 0.00000 2.53250921e-01 1.06912282e+00 -3.84505149e-01 2.12603685e+02 -1.67872985e+01 1.48710912e+02 1.48707192e+01 -1.07268626e+00 1.42249260e+02 -11.2256 -0.0007 -0.0005 -0.0003 4.1376 7.4470 13.6295 29.5292 31.1285 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 5.8789 28.8041 30.9475 49.7356 58.6187 76.3849 86.6453 157.1952 172.4503 213.9972 216.8471 256.3212 281.8391 301.9472 320.5188 350.9186 380.0116 404.8106 432.4321 463.9527 527.8185 559.4009 576.4144 609.4015 618.4306 637.0922 700.8699 704.5478 728.2909 773.4693 774.7269 784.6830 785.7299 805.0046 856.7350 866.3299 908.4853 919.3826 943.2492 977.1098 979.9608 983.9065 990.3121 999.3482 1026.3175 1029.9034 1071.3015 1079.8876 1083.1270 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