Gaussian 09 GINC-KIMIK2020 CBGUSER 000221213 EM64L-G09RevD.01 30-Nov-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 174.13449999999995 0 1 AuxInfo=1/0/N:14,12,13,5,6,10,11,3,4,7,9,8,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,11.3/rA:31ONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s1s7;s8;s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17518.inp" -scrdir="/scratch/" chk=000221213.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 000221213 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 16 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 15.9949146 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 0 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 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 8 26 3 4 7 5 15 16 6 17 18 6 19 20 21 22 8 23 24 9 25 10 11 12 27 13 28 14 29 14 30 31 1.441 0.9868 1.5019 1.5021 1.4962 1.5445 1.1044 1.1115 1.545 1.1113 1.1042 1.5396 1.1025 1.1018 1.1019 1.1023 1.5478 1.1088 1.113 1.5132 1.1152 1.4028 1.4008 1.3973 1.0876 1.3976 1.0932 1.3991 1.0882 1.3983 1.0885 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 4 2 2 2 5 5 15 2 2 2 6 6 17 3 3 3 6 6 19 4 4 4 5 5 21 2 2 2 8 8 23 1 1 1 7 7 9 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 4 7 7 5 15 16 15 16 16 6 17 18 17 18 18 6 19 20 19 20 20 5 21 22 21 22 22 8 23 24 23 24 24 7 9 25 9 25 25 10 11 11 12 27 27 13 28 28 14 29 29 14 30 30 13 31 31 109.0737 105.0386 112.1817 112.4243 108.2218 112.2225 106.3768 112.2765 110.7029 106.8912 108.2556 106.457 112.223 110.6908 112.1399 106.9361 105.8216 111.1009 111.1054 110.9974 111.5114 106.3914 105.8912 111.0438 111.1505 111.4657 111.0005 106.3758 108.0341 113.963 109.5121 110.5471 108.335 106.3195 109.817 106.5157 106.764 110.7777 111.6537 111.0981 119.3973 120.6681 119.9346 119.8626 120.3394 119.7976 119.9745 119.1723 120.8486 120.1864 119.8718 119.9415 120.126 119.8266 120.0474 119.9149 120.0175 120.0673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 26 26 26 4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 2 2 2 23 23 23 24 24 24 1 1 7 7 25 25 8 8 11 11 8 8 10 10 9 9 27 27 9 9 28 28 10 10 29 29 11 11 30 30 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 9 25 5 15 16 5 15 16 6 17 18 6 17 18 8 23 24 8 23 24 6 19 20 6 19 20 6 19 20 5 21 22 5 21 22 5 21 22 4 21 22 4 21 22 4 21 22 1 9 25 1 9 25 1 9 25 10 11 10 11 10 11 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 31 46.826 166.8359 -74.3845 -25.7042 -150.1488 93.2867 96.7145 -27.7301 -144.2947 25.2962 -93.7414 149.5912 -96.9653 143.9971 27.3298 157.1706 -79.5563 39.3728 -84.7055 38.5676 157.4967 16.3218 -104.2458 137.5138 140.7341 20.1665 -98.0739 -99.8935 139.5389 21.2985 -15.2838 -136.4288 105.3581 101.0411 -20.1039 -138.317 -139.6285 99.2264 -18.9866 -0.6163 120.2557 -121.3556 120.0187 -119.1093 -0.7206 -121.5453 -0.6733 117.7153 -66.8683 175.7498 51.3565 167.8089 50.4271 -73.9663 51.6829 -65.6989 169.9077 162.2944 -17.7571 -78.3186 101.6299 46.3905 -133.661 179.6037 -0.6273 -0.3452 179.4238 -179.7716 0.9976 0.1766 -179.0542 0.2164 -179.9658 -179.5539 0.2639 0.1217 -179.7717 179.3394 -0.554 0.0814 179.8927 -179.7363 0.075 -0.251 179.9378 179.6421 -0.169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6478 LenP2D= 21710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.82D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00159 0.00341 0.00483 0.00558 0.01482 0.01997 0.02086 0.02094 0.02105 0.02108 0.02110 0.02114 0.02117 0.02121 0.02237 0.02528 0.03925 0.04218 0.04779 0.04890 0.05007 0.05353 0.05439 0.05731 0.05763 0.06063 0.06124 0.06246 0.06919 0.07156 0.08009 0.08330 0.08515 0.08743 0.08948 0.09603 0.11582 0.13034 0.14365 0.15893 0.15975 0.15998 0.15999 0.16010 0.16864 0.18381 0.19696 0.20509 0.20887 0.21999 0.22047 0.23720 0.25047 0.25117 0.25898 0.26385 0.28255 0.30785 0.31268 0.31749 0.32085 0.32318 0.32423 0.32522 0.32762 0.32952 0.33228 0.33391 0.33427 0.33484 0.33531 0.33853 0.34582 0.34984 0.35029 0.35067 0.35100 0.37879 0.39879 0.41677 0.41922 0.45283 0.45658 0.45810 0.46827 0.50836 RFO step: Lambda=-1.95969999D-08. 1 2 0.00107111 0.00000061 0.00000081 0.00000073 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.75489 1.91007 2.82305 2.83259 2.82125 2.94974 2.08337 2.09191 2.96733 2.08911 2.08458 2.95745 2.08778 2.08584 2.08622 2.08602 2.95469 2.10168 2.08779 2.87488 2.10678 2.67936 2.67520 2.67011 2.07504 2.67081 2.06741 2.67348 2.07143 2.67323 2.07166 2.07124 1.79054 1.80543 2.00336 1.98415 1.84780 1.93247 1.88919 1.98771 1.91876 1.88591 1.86078 1.89423 1.92570 1.92494 1.97699 1.88011 1.81453 1.92519 1.95313 1.93143 1.96213 1.87800 1.82859 1.93189 1.94405 1.94994 1.93770 1.87298 1.88639 1.98887 1.88395 1.92548 1.88533 1.89092 1.87036 1.93680 1.91633 1.94346 1.89327 1.90296 2.09400 2.10775 2.08105 2.10377 2.09156 2.08779 2.09879 2.06344 2.12071 2.09500 2.09321 2.09493 2.10066 2.09039 2.09211 2.08702 2.09702 2.09910 0.53152 2.65677 -1.52145 -0.69543 -2.85779 1.36123 1.47613 -0.68624 -2.75040 0.61219 -1.46121 2.76573 -1.57182 2.63797 0.58172 2.71159 -1.42462 0.67648 -1.49770 0.64928 2.75038 0.50397 -1.56717 2.62587 2.63129 0.56016 -1.52999 -1.53283 2.67921 0.58907 -0.29520 -2.39971 1.80113 1.75803 -0.34648 -2.42883 -2.41648 1.76219 -0.32015 -0.12257 1.96992 -2.22313 1.94428 -2.24641 -0.15627 -2.23847 -0.14598 1.94416 -0.78061 -2.90168 1.28738 -2.96568 1.19644 -0.89769 1.25360 -0.86747 -2.96160 2.84540 -0.32629 -1.35585 1.75564 0.73254 -2.43916 3.09844 -0.05557 -0.01351 3.11567 -3.10240 0.06276 0.00931 -3.10871 0.00715 3.13993 -3.12205 0.01073 0.00121 -3.13277 3.11845 -0.01553 0.00348 3.13471 -3.12928 0.00194 -0.00765 -3.13886 3.12632 -0.00489 -0.00002 0.00006 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 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 0.00000 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 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00006 0.00007 0.00006 0.00005 0.00006 -0.00003 0.00001 -0.00002 -0.00004 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00001 -0.00006 -0.00001 -0.00003 0.00003 0.00004 0.00002 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0.00011 -0.00001 -0.00005 0.00000 0.00003 0.00003 0.00003 -0.00004 -0.00005 0.00002 0.00006 0.00002 -0.00007 -0.00001 -0.00002 -0.00012 -0.00006 -0.00001 0.00014 -0.00005 0.00010 0.00000 0.00006 0.00002 0.00002 0.00005 -0.00015 -0.00004 0.00002 0.00003 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00010 -0.00003 -0.00007 -0.00005 -0.00003 -0.00002 0.00001 0.00002 0.00008 -0.00005 0.00001 -0.00003 -0.00015 -0.00009 0.00004 0.00009 0.00017 0.00011 0.00015 0.00024 0.00002 -0.00002 -0.00001 -0.00003 -0.00008 -0.00006 0.00003 -0.00002 0.00000 -0.00005 -0.00001 -0.00004 0.00003 0.00007 0.00005 0.00004 0.00008 0.00005 0.00001 0.00006 -0.00002 0.00006 0.00011 0.00003 -0.00001 0.00004 -0.00004 -0.00011 -0.00020 -0.00006 -0.00004 -0.00013 0.00001 -0.00021 -0.00030 -0.00016 0.00157 0.00181 0.00162 0.00186 0.00160 0.00184 0.00027 0.00029 0.00004 0.00005 -0.00026 -0.00041 -0.00002 -0.00018 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 0.00013 0.00014 -0.00004 -0.00001 -0.00005 -0.00002 0.00006 0.00003 0.00006 0.00003 2.75481 1.91017 2.82310 2.83260 2.82128 2.94965 2.08338 2.09190 2.96723 2.08910 2.08460 2.95749 2.08778 2.08586 2.08622 2.08602 2.95471 2.10164 2.08780 2.87496 2.10680 2.67936 2.67517 2.67010 2.07505 2.67083 2.06740 2.67349 2.07143 2.67321 2.07166 2.07124 1.79057 1.80543 2.00344 1.98415 1.84776 1.93244 1.88918 1.98773 1.91881 1.88592 1.86074 1.89427 1.92565 1.92504 1.97698 1.88006 1.81454 1.92523 1.95316 1.93145 1.96209 1.87795 1.82861 1.93195 1.94407 1.94987 1.93770 1.87295 1.88626 1.98881 1.88394 1.92562 1.88528 1.89102 1.87037 1.93687 1.91635 1.94348 1.89332 1.90281 2.09395 2.10777 2.08108 2.10375 2.09160 2.08777 2.09876 2.06342 2.12075 2.09500 2.09322 2.09493 2.10066 2.09039 2.09211 2.08703 2.09701 2.09910 0.53156 2.65687 -1.52148 -0.69549 -2.85784 1.36120 1.47611 -0.68623 -2.75038 0.61226 -1.46126 2.76574 -1.57185 2.63781 0.58163 2.71163 -1.42453 0.67666 -1.49759 0.64943 2.75062 0.50399 -1.56719 2.62586 2.63126 0.56007 -1.53005 -1.53281 2.67919 0.58907 -0.29526 -2.39973 1.80109 1.75806 -0.34641 -2.42878 -2.41645 1.76227 -0.32010 -0.12256 1.96998 -2.22315 1.94435 -2.24630 -0.15624 -2.23848 -0.14594 1.94412 -0.78072 -2.90188 1.28732 -2.96571 1.19631 -0.89768 1.25339 -0.86777 -2.96176 2.84697 -0.32449 -1.35423 1.75750 0.73414 -2.43732 3.09871 -0.05528 -0.01347 3.11572 -3.10265 0.06235 0.00929 -3.10889 0.00714 3.13993 -3.12207 0.01071 0.00118 -3.13280 3.11858 -0.01539 0.00344 3.13469 -3.12933 0.00192 -0.00759 -3.13883 3.12638 -0.00486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000007 0.005126 0.001071 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.116652e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 8 26 3 4 7 5 15 16 6 17 18 6 19 20 21 22 8 23 24 9 25 10 11 12 27 13 28 14 29 14 30 31 1.4578 1.0108 1.4939 1.4989 1.4929 1.5609 1.1025 1.107 1.5702 1.1055 1.1031 1.565 1.1048 1.1038 1.104 1.1039 1.5636 1.1122 1.1048 1.5213 1.1149 1.4179 1.4157 1.413 1.0981 1.4133 1.094 1.4147 1.0962 1.4146 1.0963 1.0961 -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 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 8 3 3 4 2 2 2 5 5 15 2 2 2 6 6 17 3 3 3 6 6 19 4 4 4 5 5 21 2 2 2 8 8 23 1 1 1 7 7 9 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 4 7 7 5 15 16 15 16 16 6 17 18 17 18 18 6 19 20 19 20 20 5 21 22 21 22 22 8 23 24 23 24 24 7 9 25 9 25 25 10 11 11 12 27 27 13 28 28 14 29 29 14 30 30 13 31 31 102.5903 103.4434 114.7842 113.6835 105.8711 110.7226 108.2427 113.8872 109.9366 108.0547 106.6148 108.5311 110.3342 110.2908 113.2731 107.7223 103.9652 110.3055 111.9063 110.6626 112.4219 107.6014 104.7707 110.689 111.3856 111.7233 111.0223 107.3136 108.0819 113.9539 107.9424 110.3221 108.0215 108.3416 107.164 110.9707 109.7979 111.352 108.4763 109.0314 119.9771 120.7655 119.2353 120.5372 119.8377 119.6213 120.2515 118.2263 121.508 120.0349 119.9323 120.0309 120.3591 119.7706 119.8689 119.5773 120.1505 120.2695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 26 26 26 4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 2 2 2 23 23 23 24 24 24 1 1 7 7 25 25 8 8 11 11 8 8 10 10 9 9 27 27 9 9 28 28 10 10 29 29 11 11 30 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 8 8 8 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 9 25 5 15 16 5 15 16 6 17 18 6 17 18 8 23 24 8 23 24 6 19 20 6 19 20 6 19 20 5 21 22 5 21 22 5 21 22 4 21 22 4 21 22 4 21 22 1 9 25 1 9 25 1 9 25 10 11 10 11 10 11 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 30.4538 152.2217 -87.1726 -39.845 -163.7395 77.9925 84.576 -39.3186 -157.5865 35.0757 -83.7212 158.4644 -90.0587 151.1444 33.33 155.3626 -81.6246 38.7596 -85.8116 37.2011 157.5854 28.8752 -89.7922 150.4512 150.7619 32.0946 -87.6621 -87.825 153.5077 33.7511 -16.9139 -137.4933 103.1971 100.7275 -19.8519 -139.1615 -138.4544 100.9662 -18.3434 -7.023 112.8679 -127.3758 111.3991 -128.71 -8.9537 -128.255 -8.3641 111.3922 -44.7256 -166.254 73.7613 -169.9207 68.5508 -51.4339 71.8261 -49.7024 -169.687 163.0295 -18.6953 -77.6846 100.5906 41.9712 -139.7536 177.5277 -3.1839 -0.7739 178.5145 -177.7542 3.596 0.5336 -178.1162 0.4095 179.9045 -178.8804 0.6145 0.0694 -179.4945 178.674 -0.8899 0.1997 179.6055 -179.2948 0.1111 -0.4386 -179.8437 179.1249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:14,12,13,5,6,10,11,3,4,7,9,8,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,11.3/rA:31ONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s1s7;s8;s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.931516 0.000000 4.089950 1.501865 0.000000 3.951659 1.502100 2.383821 0.000000 5.338953 2.468162 1.544516 2.461724 0.000000 5.273694 2.469263 2.460218 1.544988 1.539630 0.000000 2.446250 1.496189 2.488156 2.491888 3.323865 3.330928 0.000000 1.440966 2.463325 3.786359 3.195445 4.714034 4.426787 1.547759 0.000000 2.367641 3.811945 4.981084 4.482507 5.797438 5.534627 2.519291 1.513159 0.000000 3.665889 4.523081 5.683626 4.829121 6.180503 5.699353 3.230890 2.518235 1.402833 0.000000 2.673014 4.742131 5.751067 5.658507 6.751025 6.706330 3.458132 2.532584 1.400751 2.427175 0.000000 4.770036 5.853244 6.924399 6.197467 7.392138 6.971151 4.480557 3.804518 2.423297 1.397288 2.797574 0.000000 4.059239 6.025157 6.981672 6.863058 7.876330 7.815663 4.648510 3.814823 2.423154 2.799061 1.397625 2.421623 0.000000 4.929002 6.496335 7.495848 7.093463 8.159592 7.931754 5.067098 4.312389 2.799295 2.424023 2.422911 1.399110 1.398339 0.000000 4.152766 2.174854 1.104421 3.324949 2.213262 3.355786 2.574806 3.944132 4.919591 5.698996 5.477981 6.814548 6.633601 7.226363 0.000000 4.397111 2.105329 1.111511 2.877688 2.198818 3.059590 3.334861 4.397532 5.715289 6.540970 6.400328 7.815191 7.699830 8.327911 1.780046 0.000000 4.233585 2.106437 2.882791 1.111295 3.070674 2.198918 3.336850 3.766820 5.173495 5.620230 6.292952 7.012642 7.561989 7.873877 3.923919 2.961876 0.000000 3.917705 2.174871 3.322505 1.104164 3.350160 2.211783 2.578408 2.902324 4.004010 4.112473 5.308465 5.468033 6.414880 6.483337 4.122679 3.919447 1.780182 0.000000 5.767936 3.102931 2.197035 3.218139 1.102455 2.191413 3.514165 5.017233 5.865486 6.124081 6.771185 7.206904 7.765455 7.959296 2.387231 3.035697 4.014108 3.900473 0.000000 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13229 0.85952 0.93940 0.91443 1.11786 0.99873 1.34471 0.35453 0.27736 0.53408 1.15954 0.83074 0.84184 0.76335 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-0.00524 0.21585 0.51602 0.26216 0.51588 0.26099 0.51575 0.25420 0.51639 0.26582 0.51706 0.25175 0.51613 0.25304 0.51596 0.25327 0.51706 0.25386 0.51624 0.26946 0.51011 0.25346 0.51426 0.27055 0.48053 0.16504 0.52128 0.24556 0.51087 0.20328 0.52045 0.25417 0.52002 0.25249 0.52015 0.25136 -2.9255 -1.8271 -0.9127 3.5678 -76.3228 -82.9443 -85.8097 -1.7843 -3.1735 -3.8228 5.3695 -1.2520 -4.1175 -1.7843 -3.1735 -3.8228 22.2159 -2.3608 6.0863 12.9816 -1.6587 -15.2268 -2.6811 2.1601 -1.1532 -3.4250 -3878.2028 -648.4666 -370.9449 0.9193 -43.9565 -12.9656 -10.1270 58.8313 -7.8970 -769.1337 -762.3600 -180.4521 -14.3482 4.8396 9.2145 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 0 174.13449999999995 AuxInfo=1/0/N:14,12,13,5,6,10,11,3,4,7,9,8,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,11.3/rA:31ONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s1s7;s8;s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.680093 0.000000 3.899152 1.493896 0.000000 3.616916 1.498941 2.349411 0.000000 5.085809 2.437961 1.560935 2.483546 0.000000 4.981552 2.461406 2.462696 1.570246 1.565013 0.000000 2.432140 1.492941 2.516045 2.504696 3.192489 3.260049 0.000000 1.457827 2.474390 3.807471 3.233202 4.633272 4.399579 1.563557 0.000000 2.455026 3.819562 4.968058 4.648065 5.726626 5.629150 2.547795 1.521320 0.000000 3.759040 4.658639 5.777715 5.220194 6.217433 5.980938 3.271198 2.545632 1.417854 0.000000 2.802346 4.640905 5.618847 5.705981 6.596747 6.723159 3.489164 2.553781 1.415655 2.444381 0.000000 4.900108 5.965902 6.980956 6.606887 7.413596 7.287720 4.525285 3.848176 2.458167 1.412960 2.827286 0.000000 4.208487 5.952021 6.851016 6.996848 7.735902 7.908959 4.685092 3.851353 2.453072 2.820233 1.413331 2.445061 0.000000 5.084034 6.520155 7.454380 7.387746 8.100553 8.159525 5.113471 4.362209 2.841505 2.449297 2.453488 1.414747 1.414611 0.000000 4.012656 2.147722 1.102470 3.325491 2.246254 3.418050 2.652775 3.963616 4.869503 5.731042 5.299520 6.791556 6.432949 7.101976 0.000000 4.257323 2.119560 1.106993 2.717411 2.200077 2.938342 3.414648 4.480631 5.747522 6.672955 6.306101 7.904838 7.598482 8.315966 1.788116 0.000000 3.909670 2.126567 2.775990 1.105508 3.079646 2.211742 3.388314 3.888986 5.387570 6.086938 6.343115 7.487636 7.696875 8.200313 3.814836 2.691844 0.000000 3.537995 2.147755 3.308774 1.103112 3.375930 2.247516 2.595403 2.908766 4.247672 4.640187 5.451532 6.044926 6.687192 6.943386 4.166868 3.773406 1.783661 0.000000 5.395595 2.943405 2.203187 3.172749 1.104807 2.211356 3.185538 4.723928 5.570955 5.889856 6.438885 6.964520 7.436460 7.672253 2.456784 3.078536 3.975916 3.851237 0.000000 6.010916 3.368144 2.222716 3.310535 1.103781 2.232793 4.257956 5.683554 6.798296 7.314890 7.609094 8.493694 8.750060 9.150946 2.798763 2.425485 3.645402 4.273731 1.782259 0.000000 5.794323 3.320197 3.174569 2.215701 2.224184 1.103980 4.302383 5.342410 6.642689 7.003731 7.736590 8.331010 8.956626 9.223873 4.193850 3.320273 2.370653 2.869349 3.005403 2.399279 0.000000 5.395074 3.091978 3.273564 2.224482 2.215237 1.103874 3.435402 4.535032 5.580076 5.665204 6.789268 6.911508 7.860104 7.917513 4.070121 3.937025 3.048895 2.430539 2.356372 2.922972 1.778385 0.000000 3.398965 2.194086 3.013236 2.679520 3.138154 3.030569 1.112160 2.211213 2.878049 3.098044 4.024886 4.325473 5.031308 5.158825 3.223357 4.021275 3.737848 2.575812 2.874825 4.237025 4.118882 2.847250 0.000000 2.754265 2.113224 2.601987 3.404087 3.449675 3.956980 1.104810 2.175812 2.689576 3.514189 3.243031 4.542513 4.336617 4.888332 2.259818 3.524740 4.216333 3.664545 3.270759 4.424049 5.003287 4.175024 1.797448 0.000000 2.114033 2.821081 4.280237 3.036052 4.875848 4.273326 2.189170 1.114858 2.159500 2.723900 3.369628 4.101937 4.553901 4.851778 4.670881 4.898315 3.645988 2.363373 5.041076 5.926039 5.118418 4.298297 2.476924 3.083724 0.000000 1.010768 1.971671 3.100123 2.957346 4.368608 4.319639 2.289520 1.946613 3.226573 4.456404 3.663125 5.675888 5.075223 5.934462 3.345753 3.316389 3.119408 3.142957 4.832633 5.212230 5.054907 4.899808 3.326757 2.664081 2.489475 0.000000 4.130653 4.557365 5.707548 4.816005 5.907836 5.458053 3.273218 2.749412 2.182958 1.098065 3.440639 2.176219 3.918154 3.441652 5.831903 6.622950 5.726983 4.105898 5.583315 7.004549 6.432026 4.997301 2.806501 3.775643 2.556805 4.681631 0.000000 2.397983 4.499539 5.397284 5.684952 6.577989 6.798449 3.627798 2.733827 2.160084 3.425996 1.094026 3.920875 2.193299 3.453501 5.038064 5.928309 6.173455 5.576598 6.555189 7.521274 7.757753 7.037563 4.407317 3.298420 3.650001 3.206400 4.330982 0.000000 5.877866 6.732647 7.726243 7.226365 7.981719 7.775645 5.290977 4.722280 3.449346 2.177995 3.923413 1.096155 3.439927 2.180664 7.579189 8.694579 8.152205 6.591141 7.453813 9.054317 8.796726 7.259632 4.897084 5.373264 4.817514 6.616545 2.502675 5.016898 0.000000 4.833968 6.713427 7.519689 7.854245 8.511170 8.791533 5.535222 4.728643 3.444085 3.916451 2.176687 3.438951 1.096275 2.178898 7.004184 8.197714 8.493950 7.616522 8.227504 9.481558 9.831701 8.812309 5.979162 5.064642 5.493463 5.685336 5.014305 2.529533 4.346746 0.000000 6.148501 7.590039 8.474369 8.463000 9.089575 9.185319 6.168897 5.458222 3.937552 3.443161 3.447055 2.181862 2.183015 1.096051 8.067407 9.349867 9.290233 8.010472 8.598929 10.127088 10.257273 8.899010 6.165490 5.886574 5.927393 7.007222 4.346835 4.363404 2.513854 2.513066 0.000000 1.6397589 0.3121683 0.2954222 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= 171 171 171 171 171 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6463 LenP2D= 21677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.07D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.364306854894 -596.440054011184 -0.075747156290 -596.608139501837 -0.168085490653 -596.612909316766 -0.004769814929 -596.617867111187 -0.004957794421 -596.618143417941 -0.000276306753 -596.618167745989 -0.000024328049 -596.618171105800 -0.000003359811 -596.618416403660 -0.000245297860 -596.618416624820 -0.000000221160 -596.618416627161 -0.000000002341 -596.618416709521 -0.000000082360 -596.618416712906 -0.000000003385 -596.618416713247 -0.000000000340 -596.618416713259 -0.000000000013 -596.618416713264 -0.000000000005 -596.618416713 16 5.939243895929e+02 -3.138976899979e+03 1.073255635422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15096691e+00 -7.18816920e-01 -3.59090811e-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 8 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 0.001729781 0.018256740 0.001010097 0.008248925 -0.007785771 -0.016027108 -0.005184981 0.014877555 0.008065040 -0.002281181 0.011622681 0.012546932 -0.005885706 -0.001488640 -0.009968875 -0.002948256 -0.009843718 0.002617877 -0.000707570 0.002176534 0.004413570 0.003944179 -0.000353891 -0.001897023 -0.008736277 -0.000723509 0.007849731 -0.002076929 -0.002351470 0.000291170 -0.002100873 0.011542564 -0.002286519 0.002096170 -0.010345261 0.000452685 0.005407733 0.005165682 -0.003969137 0.009731194 -0.003386983 -0.003494345 0.002829270 0.000267647 0.002692353 -0.001757347 -0.002594156 -0.002823089 -0.000392729 -0.003862873 -0.000999074 0.002319269 0.002715505 -0.001287778 0.001320510 -0.000848201 -0.000980443 -0.001466812 0.001005592 -0.000418101 -0.000810842 -0.000144677 0.001571919 0.001286578 -0.001081173 -0.000873420 -0.000901088 -0.004577685 0.001330606 -0.000217776 -0.000258327 0.006064143 -0.001187745 -0.007241388 -0.005350009 -0.007304910 -0.002181140 0.000116691 -0.004428086 -0.004017509 0.003174482 -0.000727365 -0.000588022 0.001331207 0.001583249 -0.005271652 0.000370932 0.003508378 0.003254213 -0.001942834 0.005111236 -0.001938665 -0.001581679 0.018256740 0.005323469 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -596.628345592067 -596.628361587137 -0.000015995070 -596.628361597060 -0.000000009924 -596.628361640520 -0.000000043459 -596.628361648727 -0.000000008207 -596.628361649158 -0.000000000432 -596.628361649184 -0.000000000025 -596.628361649190 -0.000000000007 -596.628361649 8 5.935033982163e+02 -3.132957540417e+03 1.070415078484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 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 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 -18.730891 -14.008005 -9.944398 -9.926960 -9.926883 -9.926368 -9.904701 -9.902970 -9.902023 -9.899519 -9.898636 -9.897464 -9.896731 -9.890224 -0.911046 -0.854093 -0.767468 -0.712897 -0.686583 -0.664236 -0.661631 -0.638252 -0.577655 -0.537558 -0.529229 -0.522044 -0.504233 -0.456101 -0.447787 -0.439711 -0.433193 -0.407102 -0.396689 -0.390644 -0.383417 -0.372847 -0.362272 -0.359158 -0.350247 -0.327522 -0.319696 -0.312110 -0.308639 -0.305482 -0.295173 -0.289268 -0.286637 -0.260763 -0.218048 -0.215228 -0.198838 -0.186879 -0.030076 -0.027465 0.056387 0.078830 0.084654 0.089302 0.093887 0.099323 0.106190 0.111537 0.113918 0.120548 0.132136 0.138818 0.145113 0.148338 0.154075 0.158378 0.169402 0.176732 0.180451 0.190406 0.201257 0.209102 0.217070 0.222046 0.231122 0.242791 0.248990 0.253523 0.266636 0.276747 0.278262 0.281680 0.288193 0.292102 0.296752 0.298369 0.324338 0.327887 0.340817 0.350007 0.356437 0.363485 0.368536 0.371822 0.379518 0.387180 0.396406 0.405675 0.409982 0.414271 0.422582 0.426379 0.430925 0.442544 0.449107 0.463667 0.480831 0.498364 0.501377 0.514650 0.542993 0.579176 0.580194 0.614631 0.625254 0.634325 0.648426 0.665446 0.676016 0.730988 0.760046 0.774483 0.811120 0.829945 0.865297 0.879197 0.906695 0.920129 0.931463 0.941074 0.961048 0.972918 0.981852 0.982212 1.015578 1.026473 1.048419 1.058579 1.081029 1.098580 1.103301 1.121170 1.138345 1.152353 1.174958 1.178632 1.190258 1.246195 1.258881 1.288357 1.329685 1.390916 1.482595 1.484982 1.519311 1.771527 22.327616 22.471394 22.533439 22.564933 22.577692 22.590589 22.620411 22.649657 22.667595 22.675883 22.692236 22.786949 31.516780 41.567418 29.117914 22.049815 15.958701 15.958097 15.958188 15.957448 15.954556 15.958538 15.958267 15.955984 15.955018 15.956271 15.956096 15.954680 2.382299 1.761466 1.508330 1.523679 1.591157 1.607540 1.438032 1.591992 1.541643 1.432361 1.366552 1.472111 1.465501 1.051706 1.037059 1.106425 1.292279 1.315017 1.210822 1.297307 1.230803 1.388936 1.194275 1.375883 1.226709 1.245184 1.282615 1.231826 1.288961 1.155757 1.516713 1.428333 1.139284 2.043579 1.249070 1.302592 1.954543 1.853782 1.402465 1.416913 1.226195 1.202169 1.221828 1.535411 1.186629 1.184600 1.448643 1.489669 1.266113 1.274134 1.372457 1.193243 1.333173 1.222453 1.396836 1.327197 1.345925 1.410802 1.331056 1.509214 1.426617 1.404482 1.180851 1.372138 1.363725 1.306135 1.244012 1.244826 1.289418 1.218120 1.380288 1.334467 1.522647 1.468268 1.510250 1.540929 1.962231 1.683635 1.419388 1.460239 1.834088 2.023189 1.554144 1.800644 1.787704 1.810528 2.458479 1.578616 1.842903 1.953179 2.333747 2.106961 1.735108 2.283683 2.135480 1.896365 1.963109 1.953019 1.825607 1.887410 1.771438 1.740408 2.346369 2.501800 2.173268 2.018533 2.939071 2.155044 1.832801 2.860568 2.348801 2.411980 2.569099 2.556950 2.723020 2.888710 2.903598 2.930890 2.960430 2.798665 2.955338 2.842445 2.992877 2.987010 3.011532 2.759178 3.001471 2.831193 2.868341 2.685748 2.773887 2.675030 2.642018 2.648085 2.561350 2.622119 2.756146 2.771334 2.791480 2.820052 2.744272 3.026093 3.830264 2.848036 3.133633 4.932533 57.408648 57.410297 57.413313 57.406243 57.406816 57.400207 57.396763 57.394189 57.373633 57.385765 57.396161 57.381735 80.072116 105.847255 5.935033982163D+02 PT2650.800S 2017-11-30T14:46:14.000+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 O 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 -0.472896 -0.123805 -0.410457 -0.406479 -0.456340 -0.456021 -0.424078 -0.182976 0.439959 -0.436385 -0.396842 -0.235815 -0.225572 -0.247681 0.221812 0.223135 0.230056 0.217790 0.231194 0.230829 0.230770 0.229082 0.214307 0.236431 0.215182 0.354438 0.233156 0.285848 0.225374 0.227491 0.228494 0.00000 -9.92637 -9.90470 -9.90297 -9.90202 -9.89952 -9.89864 -9.89746 -9.89673 -9.89022 -0.91105 -0.85409 -0.76747 -0.71290 -0.68658 -0.66424 -0.66163 -0.63825 -0.57765 -0.53756 -0.52923 -0.52204 -0.50423 -0.45610 -0.44779 -0.43971 -0.43319 -0.40710 -0.39669 -0.39064 -0.38342 -0.37285 -0.36227 -0.35916 -0.35025 -0.32752 -0.31970 -0.31211 -0.30864 -0.30548 -0.29517 -0.28927 -0.28664 -0.26076 -0.21805 -0.21523 -0.19884 -0.18688 -0.03008 -0.02747 0.05639 0.07883 0.08465 0.08930 0.09389 0.09932 0.10619 0.11154 0.11392 0.12055 0.13214 0.13882 0.14511 0.14834 0.15408 0.15838 0.16940 0.17673 0.18045 0.19041 0.20126 0.20910 0.21707 0.22205 0.23112 0.24279 0.24899 0.25352 0.26664 0.27675 0.27826 0.28168 0.28819 0.29210 0.29675 0.29837 0.32434 0.32789 0.34082 0.35001 0.35644 0.36348 0.36854 0.37182 0.37952 0.38718 0.39641 0.40568 0.40998 0.41427 0.42258 0.42638 0.43093 0.44254 0.44911 0.46367 0.48083 0.49836 0.50138 0.51465 0.54299 0.57918 0.58019 0.61463 0.62525 0.63432 0.64843 0.66545 0.67602 0.73099 0.76005 0.77448 0.81112 0.82994 0.86530 0.87920 0.90670 0.92013 0.93146 0.94107 0.96105 0.97292 0.98185 0.98221 1.01558 1.02647 1.04842 1.05858 1.08103 1.09858 1.10330 1.12117 1.13835 1.15235 1.17496 1.17863 1.19026 1.24619 1.25888 1.28836 1.32969 1.39092 1.48260 1.48498 1.51931 1.77153 22.32762 22.47139 22.53344 22.56493 22.57769 22.59059 22.62041 22.64966 22.66759 22.67588 22.69224 22.78695 31.51678 41.56742 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 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13234 0.85946 0.94179 0.92897 1.10877 1.00647 1.32483 0.33428 0.30882 0.53244 1.15948 0.83083 0.83400 0.75804 0.92053 1.11684 0.94884 0.10778 0.33328 0.14606 1.17438 0.81417 0.73601 0.62540 0.85607 0.90230 0.85864 0.16900 0.12688 0.15904 1.17437 0.81417 0.73451 0.63295 0.87816 0.87146 0.86877 0.14292 0.16166 0.11929 1.17433 0.81427 0.72711 0.60997 0.91127 0.86318 0.87468 0.20881 0.12115 0.13646 1.17433 0.81427 0.72604 0.61451 0.90033 0.90260 0.84496 0.18133 0.19023 0.09093 1.17438 0.81413 0.73482 0.63155 0.79883 0.91620 0.90504 0.03484 0.25742 0.14785 1.17442 0.81397 0.73731 0.62340 0.89621 0.75028 0.90887 0.07868 0.03509 0.16337 1.17440 0.81393 0.75648 0.40945 0.87837 0.91887 0.78647 -0.11380 -0.21457 0.13849 1.17438 0.81406 0.74973 0.54902 0.89467 0.91853 0.80255 0.15122 0.12735 0.24317 1.17439 0.81403 0.75233 0.56235 0.88571 0.94983 0.77526 0.06988 0.22630 0.19378 1.17442 0.81416 0.75517 0.51770 0.88587 0.93100 0.78636 0.03730 0.13274 0.19609 1.17442 0.81415 0.75522 0.52118 0.89530 0.92144 0.78520 0.08611 0.04119 0.22594 1.17442 0.81418 0.75481 0.53147 0.90359 0.90839 0.79034 0.15925 -0.01373 0.22124 0.51629 0.24592 0.51649 0.26434 0.51709 0.24558 0.51669 0.26499 0.51582 0.25458 0.51403 0.26473 0.51477 0.26112 0.51585 0.25617 0.51417 0.27624 0.51351 0.24492 0.51616 0.28627 0.46257 0.17476 0.51663 0.25789 0.51047 0.20723 0.51660 0.26209 0.51636 0.26142 0.51627 0.25901 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 O 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 -0.478167 -0.155686 -0.421900 -0.398259 -0.441239 -0.439521 -0.415058 -0.181603 0.451920 -0.424695 -0.403851 -0.230813 -0.220146 -0.243968 0.237783 0.219166 0.237339 0.218329 0.229594 0.221236 0.224119 0.227978 0.209589 0.241571 0.197571 0.362674 0.225486 0.282299 0.221311 0.222225 0.224716 0.00000 -1.28057106e+00 -8.66276465e-01 -5.34857368e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2549 -2.2019 -1.3595 4.1582 -73.8485 -84.2154 -87.0839 -2.0279 -3.9949 -5.1350 7.8674 -2.4994 -5.3680 -2.0279 -3.9949 -5.1350 13.2206 -6.5398 3.8937 15.3971 4.5809 -15.2938 -3.4663 -0.6627 -4.9671 -2.8682 -3928.5391 -601.1668 -427.5728 9.2363 -21.1379 23.4001 -29.1564 95.5130 -25.1575 -762.8123 -773.9151 -184.6751 -10.5129 17.3616 16.0144 0 -596.6283616 4.817E-9 1.633E-5 5.8492194,-1.858267,-3.9909524,-1.5076836,-2.9701193,-3.8177198 C01 [X(C12H17N1O1)] -1.2805711 -0.8662765 -0.5348574 @ 0.000050952 -0.000035559 0.000001211 0.000002245 -0.000040039 -0.000018853 -0.000030300 -0.000002474 0.000011346 -0.000036154 -0.000002128 -0.000020228 0.000029331 0.000023783 -0.000011560 0.000029391 0.000010712 0.000034891 -0.000002976 -0.000035339 -0.000019994 -0.000003215 0.000064529 0.000022945 0.000021938 -0.000014117 -0.000010975 -0.000003768 0.000002562 -0.000002511 -0.000007018 0.000004681 0.000016131 -0.000000856 0.000003582 -0.000000327 0.000003727 -0.000001102 0.000000617 -0.000003243 0.000007709 0.000000704 0.000002385 0.000003754 -0.000000759 0.000003218 -0.000001459 -0.000000267 0.000006109 -0.000009006 0.000009718 0.000006518 -0.000008231 0.000005681 -0.000006077 0.000001741 -0.000004446 -0.000004308 -0.000003619 -0.000000735 -0.000003938 -0.000005877 -0.000009225 0.000000713 -0.000002294 -0.000004009 -0.000011310 0.000012858 0.000002226 0.000004930 0.000009263 0.000002440 0.000008156 -0.000012117 0.000003399 -0.000056048 0.000015992 -0.000002287 0.000001375 -0.000000980 -0.000005676 -0.000003541 0.000000431 0.000000950 0.000002298 0.000003474 -0.000004147 -0.000001236 0.000004190 0.000003347 0.000000703 0.000005079 0.000000397 174.13449999999995 AuxInfo=1/0/N:14,12,13,5,6,10,11,3,4,7,9,8,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,11.3/rA:31ONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s1s7;s8;s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000221213 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:14,12,13,5,6,10,11,3,4,7,9,8,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,11.3/rA:31ONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s1s7;s8;s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19847.inp" -scrdir="/scratch/" chk=000221213-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 000221213 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 16 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 15.9949146 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 0 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 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| 0.000200 0.000068 0.054493 0.016333 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.786526e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 872.4106936413 174 404 174 52 52 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 31 31 31 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 0 174.13449999999995 AuxInfo=1/0/N:14,12,13,5,6,10,11,3,4,7,9,8,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,11.3/rA:31ONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s1s7;s8;s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.680093 0.000000 3.899152 1.493896 0.000000 3.616916 1.498941 2.349412 0.000000 5.085810 2.437961 1.560935 2.483545 0.000000 4.981553 2.461406 2.462696 1.570246 1.565013 0.000000 2.432140 1.492941 2.516045 2.504696 3.192490 3.260049 0.000000 1.457827 2.474389 3.807470 3.233202 4.633271 4.399578 1.563557 0.000000 2.455025 3.819562 4.968058 4.648065 5.726626 5.629151 2.547795 1.521320 0.000000 3.759040 4.658639 5.777716 5.220194 6.217433 5.980939 3.271198 2.545633 1.417854 0.000000 2.802346 4.640904 5.618847 5.705980 6.596747 6.723159 3.489163 2.553781 1.415655 2.444381 0.000000 4.900108 5.965902 6.980956 6.606887 7.413597 7.287721 4.525286 3.848176 2.458167 1.412960 2.827286 0.000000 4.208486 5.952021 6.851016 6.996848 7.735902 7.908959 4.685092 3.851353 2.453073 2.820232 1.413331 2.445061 0.000000 5.084034 6.520155 7.454380 7.387746 8.100553 8.159526 5.113471 4.362210 2.841505 2.449297 2.453488 1.414747 1.414611 0.000000 4.012656 2.147722 1.102470 3.325491 2.246255 3.418050 2.652775 3.963616 4.869503 5.731042 5.299519 6.791556 6.432949 7.101976 0.000000 4.257324 2.119560 1.106994 2.717411 2.200077 2.938342 3.414648 4.480631 5.747522 6.672955 6.306101 7.904839 7.598482 8.315967 1.788115 0.000000 3.909670 2.126567 2.775990 1.105508 3.079645 2.211741 3.388314 3.888985 5.387570 6.086939 6.343115 7.487636 7.696875 8.200314 3.814836 2.691844 0.000000 3.537995 2.147755 3.308774 1.103112 3.375930 2.247516 2.595403 2.908765 4.247672 4.640187 5.451532 6.044926 6.687192 6.943386 4.166868 3.773406 1.783661 0.000000 5.395595 2.943405 2.203187 3.172748 1.104808 2.211356 3.185538 4.723927 5.570955 5.889856 6.438884 6.964520 7.436459 7.672253 2.456785 3.078536 3.975915 3.851237 0.000000 6.010916 3.368145 2.222716 3.310534 1.103781 2.232792 4.257956 5.683554 6.798295 7.314890 7.609093 8.493694 8.750060 9.150946 2.798763 2.425485 3.645401 4.273731 1.782259 0.000000 5.794323 3.320197 3.174569 2.215701 2.224184 1.103979 4.302383 5.342409 6.642688 7.003731 7.736590 8.331010 8.956625 9.223873 4.193850 3.320273 2.370652 2.869348 3.005403 2.399280 0.000000 5.395074 3.091979 3.273565 2.224482 2.215237 1.103874 3.435402 4.535032 5.580076 5.665205 6.789267 6.911508 7.860104 7.917514 4.070121 3.937025 3.048895 2.430539 2.356371 2.922972 1.778385 0.000000 3.398965 2.194086 3.013236 2.679520 3.138155 3.030570 1.112160 2.211212 2.878049 3.098044 4.024885 4.325473 5.031308 5.158825 3.223357 4.021276 3.737848 2.575812 2.874825 4.237025 4.118882 2.847251 0.000000 2.754265 2.113224 2.601987 3.404087 3.449676 3.956981 1.104810 2.175812 2.689577 3.514190 3.243030 4.542513 4.336617 4.888332 2.259819 3.524740 4.216333 3.664545 3.270760 4.424049 5.003287 4.175025 1.797448 0.000000 2.114033 2.821082 4.280238 3.036052 4.875849 4.273327 2.189170 1.114858 2.159500 2.723900 3.369628 4.101937 4.553901 4.851778 4.670881 4.898316 3.645989 2.363373 5.041076 5.926040 5.118418 4.298298 2.476924 3.083724 0.000000 1.010768 1.971670 3.100123 2.957346 4.368608 4.319640 2.289520 1.946614 3.226573 4.456405 3.663125 5.675889 5.075223 5.934462 3.345752 3.316389 3.119408 3.142958 4.832632 5.212230 5.054907 4.899809 3.326757 2.664081 2.489476 0.000000 4.130652 4.557364 5.707548 4.816005 5.907836 5.458053 3.273218 2.749411 2.182958 1.098064 3.440638 2.176219 3.918153 3.441652 5.831903 6.622950 5.726983 4.105898 5.583315 7.004549 6.432025 4.997302 2.806501 3.775643 2.556804 4.681631 0.000000 2.397983 4.499539 5.397284 5.684951 6.577989 6.798449 3.627798 2.733827 2.160083 3.425996 1.094026 3.920875 2.193299 3.453501 5.038064 5.928309 6.173455 5.576598 6.555188 7.521273 7.757752 7.037563 4.407316 3.298419 3.650001 3.206399 4.330982 0.000000 5.877865 6.732647 7.726242 7.226365 7.981719 7.775645 5.290976 4.722279 3.449346 2.177995 3.923412 1.096154 3.439926 2.180664 7.579188 8.694579 8.152205 6.591140 7.453812 9.054316 8.796726 7.259632 4.897083 5.373263 4.817513 6.616545 2.502675 5.016898 0.000000 4.833968 6.713427 7.519688 7.854245 8.511170 8.791534 5.535223 4.728643 3.444085 3.916451 2.176687 3.438951 1.096276 2.178898 7.004184 8.197715 8.493950 7.616523 8.227504 9.481558 9.831701 8.812309 5.979161 5.064642 5.493463 5.685336 5.014305 2.529532 4.346746 0.000000 6.148501 7.590039 8.474369 8.463001 9.089576 9.185319 6.168897 5.458223 3.937552 3.443161 3.447055 2.181861 2.183015 1.096051 8.067407 9.349867 9.290233 8.010472 8.598929 10.127088 10.257273 8.899010 6.165489 5.886574 5.927392 7.007222 4.346835 4.363404 2.513854 2.513067 0.000000 C12H17NO 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 0 174.13449999999995 AuxInfo=1/0/N:14,12,13,5,6,10,11,3,4,7,9,8,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,11.3/rA:31ONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s1s7;s8;s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6397589 0.3121682 0.2954222 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= 7021 NPrTT= 35325 LenC2= 6463 LenP2D= 21677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.07D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.391285640696 -596.459668237516 -0.068382596820 -596.615130111672 -0.155461874156 -596.622551759707 -0.007421648035 -596.628067448558 -0.005515688851 -596.628388800084 -0.000321351525 -596.628416756996 -0.000027956913 -596.628421026534 -0.000004269538 -596.628290745686 0.000130280848 -596.628290890360 -0.000000144673 -596.628290960429 -0.000000070069 -596.628291024136 -0.000000063707 -596.628291029121 -0.000000004985 -596.628291029262 -0.000000000141 -596.628291029292 -0.000000000029 -596.628291029281 0.000000000010 -596.628291029 16 5.935037750253e+02 -3.132958053741e+03 1.070415294045e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 939524096 MDV= 823504352 LenX= 823504352 LenY= 823473635 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= 15225 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596630. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.61D-15 1.04D-09 XBig12= 2.22D+02 6.58D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.61D-15 1.04D-09 XBig12= 4.36D+01 1.53D+00. 93 vectors produced by pass 2 Test12= 6.61D-15 1.04D-09 XBig12= 1.81D-01 5.42D-02. 93 vectors produced by pass 3 Test12= 6.61D-15 1.04D-09 XBig12= 3.35D-05 6.12D-04. 45 vectors produced by pass 4 Test12= 6.61D-15 1.04D-09 XBig12= 6.79D-09 6.93D-06. 3 vectors produced by pass 5 Test12= 6.61D-15 1.04D-09 XBig12= 4.82D-13 7.23D-08. 2 vectors produced by pass 6 Test12= 6.61D-15 1.04D-09 XBig12= 3.73D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 422 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.054 4.135 127.813 -12.989 9.374 98.766 265.973 12.213 249.485 -36.281 26.101 166.435 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1552.200S 2017-11-30T14:52:51.000+01:00 -18.73088 -14.00799 -9.94440 -9.92695 -9.92688 -9.92635 -9.90470 -9.90297 -9.90202 -9.89952 -9.89864 -9.89746 -9.89673 -9.89022 -0.91104 -0.85408 -0.76746 -0.71289 -0.68658 -0.66424 -0.66163 -0.63825 -0.57766 -0.53756 -0.52923 -0.52204 -0.50423 -0.45609 -0.44778 -0.43971 -0.43319 -0.40710 -0.39669 -0.39064 -0.38341 -0.37285 -0.36227 -0.35916 -0.35025 -0.32752 -0.31970 -0.31211 -0.30864 -0.30548 -0.29517 -0.28927 -0.28664 -0.26076 -0.21805 -0.21523 -0.19883 -0.18688 -0.03007 -0.02747 0.05639 0.07883 0.08466 0.08930 0.09389 0.09931 0.10619 0.11154 0.11392 0.12054 0.13214 0.13881 0.14511 0.14834 0.15408 0.15838 0.16940 0.17674 0.18045 0.19041 0.20126 0.20909 0.21706 0.22203 0.23113 0.24279 0.24899 0.25354 0.26664 0.27674 0.27827 0.28168 0.28819 0.29212 0.29675 0.29837 0.32434 0.32790 0.34083 0.35001 0.35643 0.36349 0.36856 0.37183 0.37954 0.38720 0.39641 0.40569 0.41006 0.41428 0.42260 0.42638 0.43094 0.44256 0.44911 0.46368 0.48085 0.49838 0.50137 0.51465 0.54301 0.57920 0.58020 0.61464 0.62525 0.63436 0.64843 0.66544 0.67597 0.73098 0.76008 0.77450 0.81114 0.82994 0.86528 0.87922 0.90670 0.92013 0.93146 0.94108 0.96106 0.97293 0.98188 0.98221 1.01560 1.02649 1.04840 1.05857 1.08105 1.09859 1.10332 1.12117 1.13835 1.15236 1.17495 1.17863 1.19026 1.24619 1.25887 1.28834 1.32972 1.39090 1.48263 1.48498 1.51930 1.77152 22.32762 22.47140 22.53344 22.56494 22.57770 22.59059 22.62041 22.64966 22.66760 22.67588 22.69224 22.78695 31.51679 41.56743 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 O 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 -0.478193 -0.155513 -0.421651 -0.398228 -0.441412 -0.439648 -0.415146 -0.181542 0.451818 -0.424676 -0.403735 -0.230830 -0.220076 -0.244028 0.237727 0.219125 0.237292 0.218299 0.229635 0.221259 0.224147 0.228011 0.209594 0.241581 0.197580 0.362646 0.225484 0.282240 0.221308 0.222189 0.224743 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 O N C C C C C C C C C C C C -0.115547 -0.155513 0.035201 0.057363 0.009483 0.012510 0.036029 0.016038 0.451818 -0.199191 -0.121495 -0.009522 0.002112 -0.019285 0.00000 1.22906595e+00 -9.75411738e-01 4.62590623e-01 1.76053616e+02 4.13528285e+00 1.27813267e+02 -1.29889596e+01 9.37387109e+00 9.87660383e+01 -25.4250 -1.9850 0.0003 0.0005 0.0006 5.2272 29.6481 38.1136 53.0668 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.6461 37.6870 52.2696 64.8424 85.4138 135.5896 197.2179 217.9970 251.8577 364.9088 386.3609 392.6945 404.7247 498.5804 544.4959 599.9121 615.5767 625.5329 661.5721 701.4716 709.9470 749.7859 762.4352 809.6416 840.1547 847.5455 857.7700 881.9492 893.2738 919.5329 924.3319 938.3149 979.9411 989.0646 998.6501 1012.8169 1019.2913 1023.8598 1038.2357 1055.2702 1070.0139 1084.9024 1110.8820 1169.2247 1176.1599 1178.4451 1187.2702 1205.1415 1220.2025 1235.4016 1256.9786 1268.4817 1287.1007 1292.3425 1301.7831 1314.4808 1316.6404 1325.5610 1337.0413 1386.1395 1396.9712 1437.3941 1446.6347 1466.3858 1471.5659 1476.9856 1482.7397 1489.8578 1593.6357 1614.3501 2905.2764 2938.9343 2992.7558 3003.5872 3007.8023 3022.4125 3054.2634 3059.0610 3075.2292 3082.1317 3094.0856 3106.8271 3122.9580 3136.7784 3155.4256 3170.6506 3225.0144 3.3256 2.9907 2.4859 3.2599 2.9088 3.0762 4.3681 4.6758 3.7044 3.8845 2.3060 2.1699 2.8601 3.9192 2.8095 4.5624 6.2879 2.3418 2.7767 1.2944 1.4819 1.8740 1.9497 2.0165 2.4239 2.2405 1.2509 3.2916 2.5605 2.4462 1.5035 1.5990 1.3631 5.7540 1.4137 2.6161 2.8574 2.2889 3.0325 2.0695 2.2114 1.7383 1.9837 1.0665 1.2656 1.1606 1.2295 2.3088 1.1949 1.3533 1.3926 1.1887 1.3078 1.1945 1.3122 1.3996 1.2431 1.2402 1.3026 7.0260 1.5789 2.1760 1.0879 1.0826 1.0818 1.0985 2.3285 1.0973 6.2370 6.1504 1.0825 1.0663 1.0653 1.0619 1.0608 1.0645 1.0959 1.1015 1.1011 1.1021 1.1057 1.0873 1.0865 1.0928 1.0979 1.0965 1.0634 0.0016 0.0025 0.0040 0.0081 0.0125 0.0333 0.1001 0.1309 0.1384 0.3048 0.2028 0.1971 0.2760 0.5740 0.4908 0.9674 1.4039 0.5399 0.7160 0.3753 0.4401 0.6207 0.6678 0.7788 1.0080 0.9482 0.5423 1.5085 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