Gaussian 09 GINC-KIMIK2030 CBGUSER 000208450 EM64L-G09RevD.01 10-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 224.17329999999987 0 1 AuxInfo=1/0/N:17,18,6,7,14,15,13,16,4,5,8,9,11,12,10,3,2,1/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.2/rA:36ONN2CCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s1s8;s1;s10;s3s11;s10;s11;s12;s3s13;s14;s15s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31605.inp" -scrdir="/scratch/" chk=000208450.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 000208450 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 14 14 12 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 9 10 4 5 8 12 16 6 19 20 7 21 22 7 23 24 25 26 9 27 28 29 30 11 13 12 14 15 16 31 17 32 18 33 34 18 35 36 1.4681 1.3642 1.5014 1.5021 1.4956 1.3957 1.331 1.5445 1.1119 1.1043 1.5449 1.1044 1.1114 1.5397 1.1019 1.1025 1.1024 1.102 1.5349 1.1118 1.1116 1.1021 1.1022 1.4427 1.3804 1.4238 1.424 1.4312 1.4279 1.0822 1.3744 1.0914 1.3733 1.0909 1.0984 1.4247 1.088 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 9 4 4 5 12 2 2 2 6 6 19 2 2 2 7 7 21 4 4 4 7 7 23 5 5 5 6 6 25 2 2 2 9 9 27 1 1 1 8 8 29 1 1 11 10 10 12 3 3 11 10 10 16 11 11 17 12 12 18 3 3 13 14 14 18 15 15 17 1 2 2 2 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 5 8 8 16 6 19 20 19 20 20 7 21 22 21 22 22 7 23 24 23 24 24 6 25 26 25 26 26 9 27 28 27 28 28 8 29 30 29 30 30 11 13 13 12 14 14 11 15 15 16 31 31 17 32 32 18 33 33 13 34 34 18 35 35 17 36 36 118.1667 105.0861 112.3192 112.3252 118.3123 108.1973 106.2471 112.3002 110.7341 112.3452 106.8579 108.21 112.2326 106.3809 112.1758 110.7116 106.9875 105.8265 111.0981 111.1351 111.4962 110.9975 106.3754 105.8986 111.1394 111.05 111.0146 111.4716 106.3536 106.5174 114.3212 110.6635 110.0384 109.4572 105.8225 102.1755 109.0219 108.592 112.7156 113.2244 110.6484 113.1095 126.1464 120.744 116.8858 123.5724 119.5418 122.1449 118.6103 119.2448 117.8339 123.0739 119.0921 120.1353 118.2199 121.6448 119.799 118.1406 122.0603 124.0791 116.7585 119.1624 120.3692 120.8337 118.797 120.9098 120.4956 118.5945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 10 10 10 9 9 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 16 16 12 12 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 2 2 2 27 27 27 28 28 28 1 1 13 13 1 1 11 11 10 10 14 14 10 10 12 12 3 3 11 11 10 10 31 31 11 11 32 32 12 12 33 33 14 14 35 35 1 1 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 4 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 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 9 9 9 10 10 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 12 12 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 29 30 11 13 6 19 20 6 19 20 7 21 22 7 21 22 9 27 28 9 27 28 11 15 13 34 7 23 24 7 23 24 7 23 24 6 25 26 6 25 26 6 25 26 5 25 26 5 25 26 5 25 26 1 29 30 1 29 30 1 29 30 12 14 12 14 16 31 16 31 3 15 3 15 17 32 17 32 18 33 18 33 3 34 3 34 18 35 18 35 17 36 17 36 15 36 15 36 -178.6777 -59.1894 61.4415 179.907 -0.2153 25.7099 -93.2352 150.2774 -96.6979 144.3569 27.8695 -25.3404 -149.6547 93.6568 97.0637 -27.2507 -143.9391 -151.1394 87.1094 -32.247 90.6494 -31.1019 -150.4582 0.0273 -179.9682 -0.0541 179.9597 -16.2791 -137.4516 104.3108 99.7831 -21.3894 -139.627 -140.8198 98.0077 -20.2299 15.3396 -105.3179 136.5 139.6879 19.0305 -99.1517 -100.8785 138.464 20.2818 0.5535 121.292 -120.3342 121.4682 -117.7934 0.5805 -120.1258 0.6127 118.9865 -170.1129 73.0284 -53.5291 -45.6816 -162.5403 70.9023 70.2092 -46.6495 -173.207 179.8586 -0.1695 -0.0265 179.9454 -179.8657 0.2235 0.0034 -179.9074 0.0117 -179.9928 -179.9614 0.0341 -179.9992 -0.021 -0.0279 179.9503 179.976 -0.0079 -0.0197 179.9965 0.0393 -179.9748 179.9537 -0.0604 0.007 179.9884 -179.9704 0.011 -0.0013 -179.9897 179.9819 -0.0065 0.0078 179.9964 -179.974 0.0147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 8981 LenP2D= 28929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.41D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00205 0.00230 0.00486 0.01005 0.01665 0.01712 0.01745 0.01820 0.01898 0.01954 0.01964 0.01990 0.02078 0.02089 0.02103 0.02167 0.02195 0.02208 0.02260 0.02414 0.03501 0.03532 0.04086 0.04278 0.04654 0.04989 0.05124 0.05331 0.05497 0.05744 0.05848 0.05953 0.06049 0.06722 0.06915 0.08042 0.08586 0.08614 0.09035 0.09581 0.10853 0.11471 0.11700 0.12769 0.14520 0.15675 0.15904 0.16000 0.16001 0.16005 0.16072 0.18751 0.20321 0.20655 0.21872 0.22258 0.22447 0.22851 0.23637 0.24110 0.24523 0.24912 0.25218 0.26240 0.27048 0.28003 0.28805 0.29066 0.31247 0.32160 0.32424 0.32439 0.32532 0.32977 0.33212 0.33348 0.33397 0.33428 0.33456 0.33485 0.33582 0.33810 0.33861 0.34684 0.34694 0.34761 0.35026 0.35677 0.36644 0.37503 0.38092 0.39101 0.39944 0.40974 0.41525 0.44807 0.47578 0.48368 0.48895 0.52203 0.56983 RFO step: Lambda=-1.18740013D-07. 1 2 3 0.00172106 0.00000272 0.00000000 0.00003847 0.00003843 0.00003843 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.79468 2.62896 2.81863 2.82600 2.80942 2.63568 2.54332 2.95571 2.09239 2.08417 2.97325 2.08583 2.08990 2.95644 2.08619 2.08818 2.08635 2.08645 2.89819 2.10629 2.08715 2.09065 2.09480 2.72683 2.64867 2.73573 2.70141 2.70430 2.70306 2.06441 2.64254 2.06737 2.64158 2.06798 2.07327 2.70313 2.07036 2.07064 2.06093 1.80141 1.99902 1.98222 2.03750 1.85408 1.88867 1.93414 1.91580 1.98684 1.88240 1.86495 1.93189 1.89601 1.96926 1.92053 1.88040 1.81317 1.95395 1.92619 1.96312 1.93064 1.87737 1.82500 1.94314 1.93349 1.93805 1.95244 1.87304 1.90187 1.98589 1.90229 1.90371 1.89608 1.87212 1.86206 1.92355 1.91198 1.92433 1.93999 1.90182 2.02006 2.18051 2.08261 2.04741 2.14605 2.08973 2.14894 2.06194 2.07231 2.06868 2.13431 2.08019 2.09706 2.07297 2.11315 2.10514 2.04773 2.13031 2.18123 2.02578 2.07618 2.10092 2.09430 2.08796 2.10121 2.09400 2.08797 3.13850 -1.05546 1.03691 3.13743 -0.00499 0.69118 -1.36506 2.85758 -1.47248 2.75446 0.69391 -0.61840 -2.76890 1.45302 1.55626 -0.59423 -2.65550 -2.68063 1.47420 -0.61408 1.53871 -0.58964 -2.67792 0.00174 -3.13881 -0.00127 3.14037 -0.49189 -2.61458 1.57805 1.54626 -0.57643 -2.66699 -2.62518 1.53532 -0.55524 0.30996 -1.78414 2.41616 2.43708 0.34299 -1.73990 -1.74543 2.44366 0.36077 0.10622 2.20372 -1.98732 2.22278 -1.96290 0.12924 -1.96065 0.13685 2.22899 -3.08893 1.10553 -1.00542 -0.91156 -3.00028 1.17196 1.12380 -0.96492 -3.07587 3.13827 -0.00430 -0.00254 3.13807 -3.13772 0.00577 0.00302 -3.13667 0.00013 3.14067 -3.14051 0.00003 -3.14003 0.00064 0.00055 3.14122 3.14010 -0.00078 -0.00049 -3.14137 -0.00111 3.14043 3.13864 -0.00301 -0.00067 3.14079 -3.14132 0.00014 0.00038 -3.14077 3.14123 0.00008 0.00021 3.14136 -3.14125 -0.00010 0.00000 -0.00002 -0.00003 -0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 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 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -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 0.00011 -0.00004 -0.00035 -0.00022 -0.00021 0.00002 0.00002 -0.00019 0.00007 0.00001 0.00026 0.00001 0.00001 0.00002 -0.00003 0.00004 -0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00005 0.00049 0.00046 0.00039 -0.00002 -0.00014 0.00014 0.00012 -0.00005 0.00002 -0.00008 0.00042 -0.00009 0.00019 -0.00030 -0.00016 -0.00005 0.00003 0.00030 -0.00040 -0.00001 -0.00010 0.00016 0.00033 0.00015 -0.00024 0.00006 -0.00037 0.00008 -0.00005 0.00003 0.00022 -0.00029 0.00028 -0.00018 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-0.00005 -0.00023 -0.00027 -0.00022 0.00024 0.00013 -0.00037 -0.00045 -0.00048 -0.00031 -0.00039 -0.00042 0.00013 0.00033 0.00027 0.00008 0.00029 0.00022 -0.00010 -0.00013 -0.00011 -0.00015 -0.00018 -0.00017 -0.00001 -0.00016 0.00011 -0.00006 0.00046 0.00035 0.00042 0.00055 0.00044 0.00051 0.00057 0.00046 0.00053 0.00013 0.00004 0.00005 -0.00010 -0.00020 -0.00018 -0.00008 -0.00018 -0.00016 -0.00035 -0.00023 -0.00016 -0.00030 -0.00019 -0.00012 -0.00026 -0.00014 -0.00007 0.00031 0.00028 0.00023 0.00032 0.00030 0.00024 0.00024 0.00022 0.00017 0.00000 0.00000 0.00011 0.00010 0.00009 0.00004 -0.00002 -0.00007 -0.00010 0.00006 -0.00009 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 0.00010 -0.00007 -0.00005 -0.00010 0.00007 -0.00005 0.00012 -0.00003 0.00000 -0.00003 0.00001 0.00003 0.00003 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00007 -0.00008 -0.00033 -0.00024 -0.00031 0.00002 -0.00002 -0.00013 0.00006 0.00001 0.00029 0.00002 0.00001 -0.00008 -0.00002 0.00005 0.00000 0.00002 0.00006 0.00007 0.00001 -0.00001 -0.00001 0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00001 0.00052 0.00043 0.00033 0.00000 -0.00024 0.00021 0.00010 -0.00001 0.00000 -0.00006 0.00020 -0.00016 0.00042 -0.00032 -0.00008 -0.00004 -0.00010 0.00033 -0.00044 0.00014 -0.00008 0.00014 0.00006 0.00029 -0.00031 0.00018 -0.00030 0.00007 0.00013 -0.00002 0.00023 -0.00033 0.00018 -0.00018 -0.00001 -0.00006 -0.00004 0.00036 -0.00032 0.00006 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00100 -0.00061 -0.00059 0.00009 -0.00019 0.00002 0.00005 -0.00006 -0.00101 -0.00098 -0.00110 0.00202 0.00238 0.00226 0.00310 0.00346 0.00335 0.00096 0.00131 0.00139 -0.00029 0.00006 0.00013 0.00000 -0.00032 0.00018 -0.00017 -0.00194 -0.00221 -0.00231 -0.00182 -0.00210 -0.00219 -0.00190 -0.00218 -0.00227 -0.00331 -0.00371 -0.00379 -0.00357 -0.00397 -0.00405 -0.00388 -0.00429 -0.00436 0.00309 0.00357 0.00358 0.00349 0.00398 0.00399 0.00370 0.00419 0.00420 0.00184 0.00171 0.00160 0.00168 0.00155 0.00144 0.00138 0.00125 0.00114 -0.00017 -0.00017 0.00009 0.00009 0.00035 0.00023 0.00006 -0.00006 -0.00013 0.00019 -0.00013 0.00019 -0.00005 -0.00007 -0.00005 -0.00007 0.00011 0.00017 -0.00019 -0.00013 -0.00021 0.00015 -0.00009 0.00027 -0.00008 -0.00001 -0.00006 0.00001 0.00006 0.00007 -0.00001 0.00000 0.00008 0.00007 0.00001 0.00000 2.79475 2.62888 2.81830 2.82577 2.80911 2.63570 2.54330 2.95558 2.09245 2.08418 2.97354 2.08585 2.08991 2.95636 2.08617 2.08823 2.08634 2.08646 2.89825 2.10636 2.08716 2.09064 2.09479 2.72686 2.64864 2.73571 2.70142 2.70431 2.70310 2.06442 2.64253 2.06738 2.64158 2.06797 2.07328 2.70315 2.07036 2.07065 2.06093 1.80194 1.99944 1.98255 2.03750 1.85384 1.88888 1.93424 1.91579 1.98684 1.88234 1.86515 1.93173 1.89642 1.96895 1.92045 1.88036 1.81307 1.95428 1.92575 1.96326 1.93056 1.87751 1.82506 1.94343 1.93317 1.93823 1.95215 1.87311 1.90200 1.98587 1.90253 1.90337 1.89626 1.87195 1.86204 1.92349 1.91194 1.92469 1.93967 1.90189 2.02007 2.18051 2.08260 2.04741 2.14605 2.08973 2.14894 2.06192 2.07232 2.06869 2.13430 2.08019 2.09706 2.07297 2.11315 2.10513 2.04774 2.13031 2.18123 2.02576 2.07620 2.10091 2.09430 2.08797 2.10122 2.09400 2.08797 3.13749 -1.05607 1.03632 3.13752 -0.00518 0.69121 -1.36501 2.85752 -1.47349 2.75348 0.69282 -0.61638 -2.76652 1.45529 1.55937 -0.59077 -2.65215 -2.67967 1.47551 -0.61269 1.53841 -0.58959 -2.67779 0.00174 -3.13912 -0.00109 3.14020 -0.49383 -2.61679 1.57574 1.54444 -0.57852 -2.66918 -2.62708 1.53314 -0.55751 0.30665 -1.78785 2.41237 2.43352 0.33901 -1.74395 -1.74931 2.43937 0.35641 0.10931 2.20729 -1.98374 2.22628 -1.95893 0.13323 -1.95695 0.14103 2.23319 -3.08710 1.10724 -1.00381 -0.90988 -2.99873 1.17340 1.12518 -0.96367 -3.07472 3.13810 -0.00447 -0.00245 3.13816 -3.13737 0.00600 0.00308 -3.13673 0.00000 3.14085 -3.14064 0.00021 -3.14009 0.00057 0.00050 3.14115 3.14021 -0.00061 -0.00068 -3.14150 -0.00132 3.14058 3.13855 -0.00274 -0.00075 3.14078 -3.14139 0.00015 0.00044 -3.14070 3.14122 0.00008 0.00029 3.14143 -3.14125 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.008692 0.001721 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.962616e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 9 10 4 5 8 12 16 6 19 20 7 21 22 7 23 24 25 26 9 27 28 29 30 11 13 12 14 15 16 31 17 32 18 33 34 18 35 36 1.4789 1.3912 1.4916 1.4955 1.4867 1.3947 1.3459 1.5641 1.1072 1.1029 1.5734 1.1038 1.1059 1.5645 1.104 1.105 1.104 1.1041 1.5337 1.1146 1.1045 1.1063 1.1085 1.443 1.4016 1.4477 1.4295 1.4311 1.4304 1.0924 1.3984 1.094 1.3979 1.0943 1.0971 1.4304 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 9 4 4 5 12 2 2 2 6 6 19 2 2 2 7 7 21 4 4 4 7 7 23 5 5 5 6 6 25 2 2 2 9 9 27 1 1 1 8 8 29 1 1 11 10 10 12 3 3 11 10 10 16 11 11 17 12 12 18 3 3 13 14 14 18 15 15 17 1 2 2 2 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 5 8 8 16 6 19 20 19 20 20 7 21 22 21 22 22 7 23 24 23 24 24 6 25 26 25 26 26 9 27 28 27 28 28 8 29 30 29 30 30 11 13 13 12 14 14 11 15 15 16 31 31 17 32 32 18 33 33 13 34 34 18 35 35 17 36 36 118.0825 103.2134 114.5353 113.573 116.7401 106.231 108.2129 110.8179 109.7672 113.8375 107.8537 106.8538 110.6892 108.6331 112.8305 110.0381 107.7391 103.8871 111.9533 110.3624 112.4786 110.6176 107.5653 104.5648 111.3336 110.7806 111.0421 111.8668 107.3172 108.9693 113.783 108.9933 109.0745 108.6376 107.2648 106.6881 110.2112 109.5482 110.2557 111.1533 108.9665 115.741 124.9342 119.3248 117.3077 122.9597 119.7326 123.1251 118.1403 118.7345 118.5268 122.2868 119.1863 120.1525 118.7727 121.0748 120.6159 117.3262 122.0579 124.9753 116.0684 118.9563 120.3739 119.9946 119.6314 120.3905 119.9775 119.632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 10 10 10 9 9 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 16 16 12 12 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 2 2 2 27 27 27 28 28 28 1 1 13 13 1 1 11 11 10 10 14 14 10 10 12 12 3 3 11 11 10 10 31 31 11 11 32 32 12 12 33 33 14 14 35 1 1 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 4 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 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 9 9 9 10 10 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 12 12 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 29 30 11 13 6 19 20 6 19 20 7 21 22 7 21 22 9 27 28 9 27 28 11 15 13 34 7 23 24 7 23 24 7 23 24 6 25 26 6 25 26 6 25 26 5 25 26 5 25 26 5 25 26 1 29 30 1 29 30 1 29 30 12 14 12 14 16 31 16 31 3 15 3 15 17 32 17 32 18 33 18 33 3 34 3 34 18 35 18 35 17 36 17 36 15 36 15 179.8227 -60.4735 59.4103 179.7615 -0.2858 39.6018 -78.2121 163.7273 -84.3671 157.8189 39.7584 -35.4316 -158.6461 83.2521 89.1674 -34.0471 -152.1489 -153.589 84.4655 -35.1841 88.1614 -33.7841 -153.4337 0.0994 -179.8403 -0.0727 179.93 -28.1832 -149.8042 90.4154 88.5941 -33.0268 -152.8073 -150.4116 87.9674 -31.813 17.7595 -102.2235 138.4359 139.6346 19.6517 -99.689 -100.0057 140.0114 20.6708 6.0859 126.2639 -113.8653 127.356 -112.466 7.4048 -112.3372 7.8408 127.7116 -176.9828 63.3421 -57.6061 -52.2283 -171.9034 67.1484 64.3891 -55.2859 -176.2342 179.8099 -0.2465 -0.1457 179.7979 -179.7782 0.3308 0.1729 -179.7181 0.0075 179.947 -179.938 0.0014 -179.9107 0.0365 0.0316 179.9788 179.9145 -0.0447 -0.028 -179.9871 -0.0638 179.9334 179.8307 -0.1722 -0.0385 179.954 -179.9845 0.008 0.0218 -179.9528 179.979 0.0044 0.0119 179.9866 -179.9806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.17329999999987 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10.795749 2.226246 3.304490 1.103962 2.233163 4.253840 5.664928 7.966954 8.975223 10.341383 8.544204 8.860072 11.419900 9.972132 10.091580 11.311114 2.423559 2.803839 4.270187 3.625809 0.000000 5.374273 2.956557 9.620108 2.206861 3.178797 1.105017 2.210466 3.192136 4.709208 6.753381 7.588731 9.002966 7.551043 7.302295 9.972440 8.956790 8.467235 9.740957 3.078301 2.459168 3.864549 3.973096 1.782164 0.000000 5.258279 3.087172 9.148086 3.267474 2.226729 2.215145 1.104047 3.411254 4.523023 6.465938 7.376876 8.674675 7.082059 7.295341 9.705349 8.422523 8.488433 9.625637 3.938336 4.060736 2.428544 3.052132 2.929893 2.354237 0.000000 6.405964 3.328437 10.211263 3.184649 2.219730 2.225606 1.104099 4.292324 5.347669 7.572584 8.664673 9.913172 7.953510 8.754218 11.058632 9.313888 10.021274 11.107668 3.339272 4.202165 2.860452 2.373321 2.401424 3.001396 1.778662 0.000000 2.585099 2.188392 6.755151 3.024114 2.649051 3.155128 3.009078 1.114602 2.170646 3.920551 4.798287 6.172801 4.771636 4.731501 7.213353 6.137792 6.019080 7.150824 4.026766 3.251652 2.537533 3.710481 4.256015 2.916104 2.809157 4.093316 0.000000 2.676275 2.121058 6.817784 2.587317 3.391768 3.411037 3.915927 1.104472 2.157457 3.992388 4.909507 6.269370 4.793213 4.883029 7.330319 6.168001 6.178069 7.293604 3.525564 2.248325 3.662801 4.220373 4.389678 3.221176 4.108014 4.970493 1.786874 0.000000 2.131088 2.739385 5.203107 3.930724 3.755808 5.068489 5.022585 2.179655 1.106323 2.767409 4.111142 5.130903 2.867292 4.803491 6.453728 4.237122 6.173200 6.888186 4.421760 3.946091 3.646674 4.202536 6.034331 5.267496 5.334719 5.914071 3.091019 2.467112 0.000000 2.124375 2.707343 5.178985 4.178728 2.983489 4.868744 4.291777 2.192698 1.108521 2.750677 4.098589 5.112919 2.841291 4.800001 6.438773 4.210080 6.169845 6.879326 4.745198 4.574181 2.384602 3.533141 5.898398 5.097675 4.386485 5.116875 2.571594 3.090643 1.802764 0.000000 2.790246 4.723613 3.421614 6.113096 5.215055 7.070727 6.618905 4.134883 2.609842 2.189457 3.464891 3.884570 1.092436 4.703730 5.315345 2.182540 5.908418 6.163407 6.535158 6.287421 4.651536 5.523743 8.073149 7.281662 6.750937 7.402980 4.665521 4.643845 2.391863 2.365217 0.000000 2.479757 5.695686 4.671078 6.531227 6.399371 6.868760 6.881885 4.212827 3.878586 2.752701 2.178514 3.472979 4.143158 1.094007 3.938626 4.875862 2.175214 3.454000 7.522196 6.262179 5.965371 7.363700 7.920379 6.310226 6.456159 7.953189 3.901940 4.072129 4.485946 4.489138 4.894291 0.000000 5.832153 9.520459 2.603995 10.706831 10.085638 11.331322 11.029170 8.247921 7.091154 4.630938 3.455219 2.164084 4.825606 3.938662 1.094326 3.943092 3.460362 2.185281 11.485155 10.541235 9.368201 10.775595 12.426049 11.014113 10.678373 11.992824 8.219970 8.327715 7.268024 7.250530 5.883652 5.032495 0.000000 4.649138 7.212041 2.076731 8.593400 7.638433 9.528559 9.019955 6.509902 4.980236 3.424056 3.888549 3.317764 2.183871 5.315850 4.498604 1.097130 6.087706 5.746642 9.014025 8.702549 6.959728 7.915724 10.549241 9.670094 9.045298 9.785112 6.912045 6.918882 4.764342 4.735213 2.494301 5.960975 4.601491 0.000000 4.880921 8.199444 5.339465 8.970528 8.856314 9.207429 9.234619 6.714544 6.335913 4.684225 3.445522 3.945826 5.890876 2.165073 3.440343 6.101081 1.095587 2.190005 9.983869 8.624223 8.358905 9.837413 10.223096 8.525289 8.683191 10.289476 6.325595 6.499075 6.863885 6.864958 6.852091 2.510783 4.362623 7.171362 0.000000 6.147175 9.817702 4.587137 10.793938 10.434686 11.199123 11.066391 8.382333 7.603680 5.377303 3.935389 3.450606 6.150359 3.440814 2.164557 5.760118 2.190133 1.095735 11.722043 10.505568 9.799182 11.305000 12.263138 10.650845 10.564172 12.091992 8.136891 8.285527 7.970356 7.962418 7.236209 4.353811 2.526295 6.658592 2.513874 0.000000 1.0253402 0.1599152 0.1442404 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 8930 LenP2D= 28728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.88D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 209 209 209 209 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -765.807386064809 -765.901445258473 -0.094059193664 -766.032628784483 -0.131183526011 -766.027699019041 0.004929765442 -766.062625117970 -0.034926098929 -766.065463878275 -0.002838760305 -766.065699600283 -0.000235722008 -766.065722614301 -0.000023014019 -766.065694515883 0.000028098419 -766.065693995196 0.000000520687 -766.065694907625 -0.000000912429 -766.065694934747 -0.000000027122 -766.065694954090 -0.000000019342 -766.065694955797 -0.000000001707 -766.065694955924 -0.000000000127 -766.065694955907 0.000000000017 -766.065694956 16 7.627244186494e+02 -4.229793366740e+03 1.477286209767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86589168e+00 4.91336619e-01 2.30717617e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 7 7 6 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 -0.006012035 0.003640125 0.000283534 0.004965506 0.021246051 0.006180817 0.016026933 0.002886784 0.003350457 -0.004341988 -0.012797765 -0.011954756 -0.001037322 -0.015077351 -0.009727765 -0.007485545 0.009278546 -0.000632247 -0.002872776 -0.000275785 0.010870576 -0.004328205 -0.010210423 -0.007884715 0.001819290 0.015607535 0.005791999 0.008432140 0.016180348 0.007950387 -0.002143907 -0.002539626 -0.001501369 0.009362333 -0.009401453 -0.002677863 0.005235971 -0.010473018 -0.003788809 -0.018180027 -0.006526714 -0.005182460 0.002183649 -0.017149599 -0.007004637 -0.005017058 -0.004175442 -0.002359263 0.010978276 0.008980469 0.005251982 0.001588319 0.017001757 0.007492057 -0.001923316 0.003493375 0.001961290 0.003011350 -0.002419456 0.000175895 0.002465421 0.000788300 -0.002715418 -0.000583130 0.001799665 0.003591333 -0.001567451 0.000141982 -0.000953688 0.001264966 0.001332264 0.000581423 0.001132691 0.001081285 0.000796423 -0.000696033 -0.001528474 0.000590741 0.000694793 -0.002538500 0.002321434 -0.000606285 -0.005847771 0.000665114 -0.004283143 -0.001848147 -0.002230139 -0.004475623 -0.002987925 0.000222301 -0.005686155 -0.003738270 -0.002316254 -0.001328753 0.001301351 0.000380627 0.001380766 -0.001910540 -0.000632613 0.000223022 0.000649723 0.000313475 -0.001749149 0.004604863 0.001714910 0.003552475 0.001431836 0.001075222 0.021246051 0.006545073 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -766.071472327835 -766.075214786767 -0.003742458931 -766.075205190870 0.000009595897 -766.075226450077 -0.000021259207 -766.074962450072 0.000264000005 -766.074961353709 0.000001096363 -766.074963039504 -0.000001685796 -766.074963062375 -0.000000022871 -766.074963138397 -0.000000076022 -766.074963142296 -0.000000003898 -766.074963142378 -0.000000000083 -766.074963142409 -0.000000000031 -766.074963142451 -0.000000000042 -766.074963142 13 7.622098751675e+02 -4.209587340698e+03 1.467438453858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13231 0.85937 0.94239 0.90739 0.97016 1.19033 1.27460 0.16528 0.38986 0.44248 1.15947 0.83084 0.83826 0.73918 0.90999 1.01497 1.06621 0.08123 0.20261 0.23580 1.15979 0.83026 0.88888 0.76391 1.12424 0.93686 0.85393 0.23164 0.00886 0.23622 1.17438 0.81417 0.73608 0.62663 0.83549 0.88630 0.89551 0.16566 0.17861 0.13011 1.17438 0.81417 0.73520 0.63479 0.89645 0.88790 0.83283 0.16873 0.14973 0.13278 1.17433 0.81428 0.72736 0.60911 0.91277 0.89038 0.84458 0.21104 0.16494 0.09250 1.17434 0.81427 0.72645 0.61214 0.89228 0.85956 0.89431 0.17880 0.11788 0.17174 1.17432 0.81413 0.73213 0.64299 0.80857 0.88051 0.94612 0.02750 0.13032 0.20191 1.17445 0.81404 0.75029 0.62236 0.74748 0.87959 0.94743 0.03481 0.13152 0.19972 1.17445 0.81389 0.77805 0.28626 0.79730 0.91971 0.81483 -0.07717 0.00056 0.15717 1.17430 0.81379 0.75021 0.47109 0.90284 0.90766 0.81556 -0.16189 -0.06200 0.18664 1.17440 0.81384 0.76460 0.40596 0.92307 0.85853 0.79316 0.01816 0.08433 0.19317 1.17428 0.81413 0.74341 0.53127 0.92865 0.89618 0.82783 0.06870 0.07218 0.26788 1.17437 0.81402 0.75243 0.55300 0.95116 0.89019 0.77355 0.14898 0.09450 0.21236 1.17441 0.81402 0.75682 0.53581 0.93302 0.90471 0.76946 0.17321 0.04205 0.20146 1.17443 0.81411 0.76753 0.51303 0.88288 0.92556 0.76940 0.16797 0.15473 0.21074 1.17441 0.81414 0.75426 0.53451 0.90840 0.91788 0.77815 -0.04192 0.16863 0.23248 1.17442 0.81415 0.75633 0.53212 0.92321 0.90498 0.77351 0.06413 0.05107 0.22642 0.51653 0.26562 0.51691 0.25035 0.51732 0.26931 0.51709 0.24973 0.51416 0.26563 0.51607 0.25772 0.51591 0.25754 0.51484 0.26149 0.51228 0.28134 0.51497 0.26282 0.51244 0.25553 0.51454 0.26896 0.51424 0.24024 0.51307 0.22565 0.51194 0.22796 0.51686 0.24862 0.51599 0.25674 0.51567 0.25523 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N C 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 -0.274182 -0.078550 -0.034584 -0.442954 -0.426954 -0.441304 -0.441765 -0.358510 -0.301701 0.334951 0.201794 -0.029215 -0.324513 -0.364569 -0.304983 -0.380387 -0.240943 -0.220327 0.217851 0.232731 0.213371 0.233178 0.220207 0.226214 0.226555 0.223668 0.206379 0.222215 0.232028 0.216499 0.245526 0.261278 0.260099 0.234521 0.227269 0.229104 0.00000 -1.83911492e+00 4.24046962e-01 2.08699003e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6746 1.0778 0.5305 4.8265 -103.5356 -101.0881 -109.4659 6.9539 1.7538 2.3031 1.1609 3.6084 -4.7693 6.9539 1.7538 2.3031 -39.2972 -8.1990 7.5630 17.2582 42.5243 25.7562 8.9735 -1.7862 7.0378 18.8241 -7975.3437 -1076.9506 -498.4024 102.2216 -60.7928 -113.8591 -107.2341 -217.8222 -176.9100 -1585.8118 -1524.0350 -264.0794 -41.6538 -44.6525 -59.5540 0 -766.0749631 4.374E-9 1.66E-5 0.8631224,2.6827604,-3.5458828,5.1700597,1.3038718,1.7123009 C01 [X(C15H18N2O1)] -1.8391149 0.424047 0.208699 @ 0.000019739 -0.000004643 0.000015419 -0.000037530 0.000036933 0.000041621 -0.000003111 -0.000004525 -0.000008254 0.000056769 -0.000015392 -0.000003168 0.000039402 0.000012177 -0.000021594 -0.000030372 -0.000024231 0.000022490 -0.000024522 -0.000001380 -0.000003075 -0.000047139 -0.000043356 -0.000050417 -0.000000447 -0.000005798 -0.000024979 -0.000021399 0.000009594 -0.000012795 0.000006537 -0.000005330 0.000012922 -0.000006487 0.000019279 -0.000024404 0.000001093 0.000011317 -0.000006349 0.000000331 0.000001232 0.000004715 -0.000001442 -0.000003155 0.000016491 0.000010023 -0.000014283 0.000047739 -0.000007677 0.000004102 -0.000005140 0.000001007 -0.000003036 0.000002066 0.000000469 0.000002656 -0.000006880 0.000008931 0.000005507 0.000004292 0.000006144 0.000015759 0.000008984 0.000000968 -0.000006976 0.000013929 -0.000008638 -0.000017755 0.000006828 0.000017787 0.000004153 -0.000009372 0.000003737 -0.000004187 -0.000001682 -0.000015985 0.000002168 -0.000030846 0.000015150 0.000007218 0.000004968 0.000009786 0.000002698 0.000006051 0.000012741 -0.000003890 -0.000000316 -0.000002115 0.000007762 0.000004542 -0.000000282 -0.000001163 0.000003664 -0.000003672 0.000001731 -0.000001973 -0.000000667 0.000002248 0.000002040 0.000003324 0.000004542 -0.000008407 -0.000001125 0.000002686 0.000000355 -0.000001331 0.000005340 0.000000534 224.17329999999987 AuxInfo=1/0/N:17,18,6,7,14,15,13,16,4,5,8,9,11,12,10,3,2,1/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.2/rA:36ONN2CCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s1s8;s1;s10;s3s11;s10;s11;s12;s3s13;s14;s15s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000208450 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:17,18,6,7,14,15,13,16,4,5,8,9,11,12,10,3,2,1/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.2/rA:36ONN2CCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s1s8;s1;s10;s3s11;s10;s11;s12;s3s13;s14;s15s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32441.inp" -scrdir="/scratch/" chk=000208450-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 000208450 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 14 14 12 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 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 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| 0.000268 0.000062 0.097184 0.028795 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.749698e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1213.8640392248 216 504 216 65 65 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 0 224.17329999999987 AuxInfo=1/0/N:17,18,6,7,14,15,13,16,4,5,8,9,11,12,10,3,2,1/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.2/rA:36ONN2CCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s1s8;s1;s10;s3s11;s10;s11;s12;s3s13;s14;s15s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.731298 0.000000 4.263206 7.622809 0.000000 4.889612 1.491554 8.930130 0.000000 4.469013 1.495457 8.149438 2.341119 0.000000 5.550981 2.444436 9.716233 1.564092 2.482161 0.000000 5.386738 2.465009 9.317312 2.463449 1.573376 1.564478 0.000000 2.416982 1.486683 6.567955 2.505310 2.494969 3.188761 3.247699 0.000000 1.478879 2.458585 5.176333 3.775404 3.244691 4.616616 4.397508 1.533655 0.000000 1.391186 4.905852 2.874131 6.153334 5.549932 6.883088 6.605898 3.727906 2.461604 0.000000 2.400266 6.125874 2.499583 7.273444 6.767795 7.883490 7.661333 4.804616 3.761617 1.442979 0.000000 3.714871 7.367839 1.394744 8.580574 7.956119 9.248372 8.948872 6.129344 4.930214 2.468745 1.447685 0.000000 2.476508 5.268251 2.462612 6.623463 5.812962 7.494066 7.090322 4.395861 2.894170 1.401615 2.455156 2.794329 0.000000 2.825424 6.398737 3.784819 7.358842 7.073111 7.788657 7.703975 4.948373 4.304056 2.523931 1.429525 2.488390 3.783522 0.000000 4.877180 8.598899 2.424033 9.743589 9.191790 10.327570 10.071540 7.278798 6.206912 3.776673 2.477029 1.431053 4.225379 2.844676 0.000000 3.748210 6.692287 1.345868 8.048894 7.187546 8.919237 8.474053 5.814865 4.322958 2.434233 2.791445 2.333642 1.430399 4.219094 3.636945 0.000000 4.223374 7.768540 4.244219 8.675193 8.422277 9.036783 8.973264 6.304068 5.702159 3.790076 2.450958 2.850317 4.905061 1.398371 2.454238 5.025269 0.000000 5.077604 8.771521 3.709878 9.785939 9.394629 10.236663 10.083556 7.353046 6.524524 4.281576 2.839713 2.457537 5.082969 2.454471 1.397865 4.790738 1.430435 0.000000 5.711940 2.117329 9.562632 1.107246 2.711115 2.200862 2.944411 3.405380 4.455921 6.886457 8.094687 9.338461 7.179502 8.297097 10.561251 8.582057 9.637756 10.693617 0.000000 4.843248 2.147181 8.895851 1.102893 3.319019 2.248795 3.417408 2.646239 3.918391 6.118078 7.135403 8.462674 6.695775 7.118540 9.560452 8.098360 8.384944 9.528127 1.786382 0.000000 4.029294 2.149664 7.441155 3.305196 1.103774 3.378083 2.245327 2.596453 2.945693 4.971501 6.161032 7.279053 5.193024 6.541139 8.507970 6.507331 7.867904 8.762640 3.769469 4.166807 0.000000 5.268758 2.125161 8.678067 2.764795 1.105927 3.069444 2.211565 3.383797 3.914820 6.229969 7.535353 8.636998 6.276563 7.973877 9.934795 7.605634 9.343731 10.244973 2.680190 3.806083 1.784725 0.000000 6.636950 3.371046 10.795749 2.226246 3.304491 1.103963 2.233163 4.253840 5.664927 7.966953 8.975223 10.341383 8.544203 8.860073 11.419901 9.972133 10.091580 11.311114 2.423559 2.803839 4.270188 3.625810 0.000000 5.374273 2.956556 9.620109 2.206860 3.178797 1.105017 2.210465 3.192136 4.709207 6.753380 7.588731 9.002966 7.551043 7.302295 9.972440 8.956790 8.467236 9.740957 3.078301 2.459168 3.864549 3.973096 1.782163 0.000000 5.258279 3.087172 9.148086 3.267474 2.226729 2.215145 1.104047 3.411254 4.523023 6.465938 7.376876 8.674675 7.082059 7.295341 9.705349 8.422523 8.488433 9.625637 3.938337 4.060736 2.428544 3.052133 2.929894 2.354237 0.000000 6.405963 3.328436 10.211263 3.184649 2.219730 2.225606 1.104099 4.292324 5.347669 7.572584 8.664673 9.913171 7.953509 8.754218 11.058632 9.313888 10.021274 11.107668 3.339272 4.202165 2.860452 2.373321 2.401425 3.001396 1.778662 0.000000 2.585099 2.188392 6.755152 3.024113 2.649051 3.155127 3.009078 1.114602 2.170646 3.920551 4.798288 6.172801 4.771636 4.731502 7.213353 6.137792 6.019081 7.150825 4.026765 3.251651 2.537534 3.710481 4.256015 2.916103 2.809157 4.093316 0.000000 2.676275 2.121058 6.817785 2.587317 3.391768 3.411036 3.915926 1.104472 2.157457 3.992388 4.909507 6.269370 4.793213 4.883029 7.330319 6.168001 6.178070 7.293605 3.525563 2.248324 3.662801 4.220373 4.389677 3.221176 4.108014 4.970493 1.786874 0.000000 2.131087 2.739385 5.203108 3.930724 3.755808 5.068488 5.022585 2.179655 1.106323 2.767409 4.111143 5.130903 2.867293 4.803492 6.453728 4.237123 6.173201 6.888187 4.421760 3.946090 3.646674 4.202536 6.034331 5.267496 5.334719 5.914070 3.091019 2.467112 0.000000 2.124374 2.707344 5.178985 4.178729 2.983489 4.868743 4.291777 2.192698 1.108522 2.750677 4.098589 5.112918 2.841291 4.800001 6.438773 4.210080 6.169844 6.879327 4.745198 4.574180 2.384602 3.533141 5.898398 5.097675 4.386485 5.116875 2.571595 3.090643 1.802764 0.000000 2.790246 4.723613 3.421615 6.113095 5.215055 7.070727 6.618905 4.134883 2.609843 2.189457 3.464892 3.884570 1.092437 4.703730 5.315346 2.182541 5.908418 6.163408 6.535158 6.287420 4.651536 5.523743 8.073149 7.281662 6.750937 7.402980 4.665522 4.643845 2.391863 2.365216 0.000000 2.479758 5.695687 4.671078 6.531228 6.399372 6.868760 6.881886 4.212827 3.878587 2.752701 2.178514 3.472978 4.143158 1.094007 3.938626 4.875862 2.175213 3.454000 7.522197 6.262179 5.965372 7.363700 7.920379 6.310227 6.456159 7.953190 3.901941 4.072130 4.485947 4.489138 4.894291 0.000000 5.832154 9.520460 2.603995 10.706832 10.085639 11.331322 11.029170 8.247921 7.091155 4.630939 3.455219 2.164084 4.825607 3.938663 1.094327 3.943092 3.460363 2.185282 11.485155 10.541235 9.368202 10.775595 12.426049 11.014114 10.678374 11.992824 8.219971 8.327716 7.268025 7.250530 5.883652 5.032495 0.000000 4.649138 7.212042 2.076732 8.593401 7.638433 9.528559 9.019956 6.509902 4.980236 3.424057 3.888549 3.317764 2.183871 5.315850 4.498605 1.097130 6.087706 5.746642 9.014025 8.702549 6.959729 7.915724 10.549241 9.670095 9.045298 9.785112 6.912046 6.918882 4.764343 4.735213 2.494302 5.960975 4.601491 0.000000 4.880921 8.199444 5.339465 8.970527 8.856314 9.207428 9.234619 6.714544 6.335913 4.684225 3.445521 3.945826 5.890875 2.165072 3.440343 6.101081 1.095587 2.190006 9.983869 8.624223 8.358905 9.837412 10.223095 8.525289 8.683191 10.289476 6.325595 6.499075 6.863885 6.864958 6.852091 2.510782 4.362623 7.171362 0.000000 6.147174 9.817701 4.587137 10.793938 10.434686 11.199122 11.066390 8.382332 7.603680 5.377303 3.935388 3.450606 6.150358 3.440813 2.164557 5.760117 2.190133 1.095734 11.722043 10.505567 9.799182 11.304999 12.263137 10.650844 10.564172 12.091991 8.136891 8.285527 7.970356 7.962417 7.236209 4.353810 2.526295 6.658592 2.513874 0.000000 C15H18N2O 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 0 224.17329999999987 AuxInfo=1/0/N:17,18,6,7,14,15,13,16,4,5,8,9,11,12,10,3,2,1/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.2/rA:36ONN2CCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s1s8;s1;s10;s3s11;s10;s11;s12;s3s13;s14;s15s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0253402 0.1599152 0.1442404 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 8930 LenP2D= 28728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.88D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 209 209 209 209 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -765.829047027737 -765.918065530370 -0.089018502633 -766.035105919491 -0.117040389121 -766.025214319749 0.009891599743 -766.071474621171 -0.046260301423 -766.074598337380 -0.003123716208 -766.074887923181 -0.000289585802 -766.074925590497 -0.000037667316 -766.074928772911 -0.000003182414 -766.074883971164 0.000044801747 -766.074884124954 -0.000000153789 -766.074884320791 -0.000000195838 -766.074884440973 -0.000000120182 -766.074884451386 -0.000000010413 -766.074884452172 -0.000000000786 -766.074884452296 -0.000000000124 -766.074884452326 -0.000000000030 -766.074884452312 0.000000000013 -766.074884452 18 7.622102425074e+02 -4.209587970035e+03 1.467438803850e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754458. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.82D-15 1.00D-09 XBig12= 4.50D+02 1.33D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.82D-15 1.00D-09 XBig12= 1.90D+02 3.14D+00. 108 vectors produced by pass 2 Test12= 9.82D-15 1.00D-09 XBig12= 7.44D-01 8.01D-02. 108 vectors produced by pass 3 Test12= 9.82D-15 1.00D-09 XBig12= 3.07D-04 1.44D-03. 67 vectors produced by pass 4 Test12= 9.82D-15 1.00D-09 XBig12= 5.65D-08 2.49D-05. 7 vectors produced by pass 5 Test12= 9.82D-15 1.00D-09 XBig12= 5.90D-12 1.90D-07. 2 vectors produced by pass 6 Test12= 9.82D-15 1.00D-09 XBig12= 1.75D-15 5.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 508 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.663 13.678 196.638 -6.345 1.196 104.009 405.915 23.356 414.939 -19.075 3.084 165.418 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2283.100S 2017-11-10T04:21:50.000+01:00 -18.80485 -13.99698 -13.98672 -9.97952 -9.95921 -9.93756 -9.93405 -9.93106 -9.92322 -9.92252 -9.92055 -9.91047 -9.90834 -9.90800 -9.90711 -9.90186 -9.89929 -9.89858 -0.98247 -0.85726 -0.85352 -0.76905 -0.73760 -0.71122 -0.68248 -0.66950 -0.66482 -0.65668 -0.59676 -0.57438 -0.56281 -0.53206 -0.52468 -0.51728 -0.48597 -0.46986 -0.46521 -0.44636 -0.44149 -0.42740 -0.41209 -0.40435 -0.39846 -0.38423 -0.38063 -0.37275 -0.37235 -0.36939 -0.35961 -0.34680 -0.32599 -0.32031 -0.31551 -0.30983 -0.30540 -0.30458 -0.30171 -0.29829 -0.28897 -0.28316 -0.23724 -0.22708 -0.19760 -0.19690 -0.17448 -0.07353 -0.04607 -0.00987 0.03604 0.04421 0.06257 0.08187 0.08868 0.09167 0.10655 0.10785 0.11004 0.11242 0.12540 0.13006 0.13521 0.13727 0.13944 0.14201 0.15093 0.15317 0.16265 0.16753 0.17606 0.18018 0.19020 0.19934 0.20476 0.20664 0.21412 0.21745 0.22715 0.24037 0.24501 0.24772 0.25213 0.25426 0.25681 0.26887 0.27170 0.27510 0.28029 0.28710 0.29493 0.29871 0.30208 0.31348 0.32207 0.33261 0.33820 0.34231 0.34596 0.35350 0.35777 0.35852 0.36366 0.36903 0.37504 0.37693 0.39417 0.39690 0.40177 0.40637 0.40870 0.41069 0.41887 0.42454 0.43197 0.44098 0.44439 0.45236 0.45736 0.47231 0.48263 0.49711 0.50647 0.53132 0.54190 0.55166 0.55901 0.57854 0.59732 0.62212 0.62986 0.63772 0.66954 0.67785 0.69612 0.71242 0.72410 0.75449 0.75874 0.77640 0.81746 0.85081 0.87554 0.88099 0.88645 0.89716 0.93504 0.93996 0.94398 0.95867 0.96301 0.97959 0.98945 0.99219 0.99671 1.01261 1.02275 1.05198 1.06979 1.08927 1.10405 1.12652 1.13167 1.14107 1.14350 1.14766 1.17875 1.20255 1.20762 1.22223 1.25763 1.28617 1.31567 1.38017 1.41296 1.45964 1.48754 1.50120 1.53121 1.79464 22.27253 22.46593 22.48004 22.52016 22.54155 22.57604 22.58648 22.60335 22.61310 22.64679 22.67094 22.67239 22.69024 22.73012 22.78133 31.52327 31.55951 41.55248 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N C 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 -0.274167 -0.078170 -0.034624 -0.443192 -0.427206 -0.441345 -0.441665 -0.358653 -0.301652 0.334978 0.201638 -0.029117 -0.324457 -0.364482 -0.304918 -0.380392 -0.241024 -0.220325 0.217864 0.232779 0.213381 0.233227 0.220226 0.226250 0.226542 0.223660 0.206365 0.222222 0.232027 0.216489 0.245497 0.261221 0.260080 0.234535 0.227296 0.229111 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C C C C C C C C C -0.274167 -0.078170 -0.034624 0.007451 0.019402 0.005131 0.008537 0.069934 0.146864 0.334978 0.201638 -0.029117 -0.078960 -0.103261 -0.044838 -0.145857 -0.013728 0.008786 0.00000 1.80513671e+00 -5.79602161e-01 1.04652336e-01 2.40663434e+02 1.36784255e+01 1.96637775e+02 -6.34483151e+00 1.19617816e+00 1.04009478e+02 -17.4275 -4.5770 -0.0002 0.0005 0.0008 4.2468 18.6097 23.6514 46.0027 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 14.9462 23.5601 46.0000 58.2261 77.8426 113.6571 137.6102 147.8769 178.5200 187.5934 248.2502 260.3892 338.2760 390.8199 423.0152 424.7928 472.5770 479.7536 504.5795 525.9316 593.9685 601.8123 623.4182 645.7228 648.9617 715.6630 763.2023 778.0557 789.4727 804.4924 812.5246 823.5142 836.7596 840.8672 855.1390 876.9646 886.1880 908.6850 933.1654 943.0217 944.3742 973.2324 997.7642 1016.7159 1022.1581 1035.3417 1051.8497 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