Gaussian 09 GINC-KIMIK2131 CBGUSER 000033972 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.19549999999992 0 1 AuxInfo=1/0/N:7,6,9,11,15,14,13,8,5,10,12,4,3,2,1/CRV:4.3,7.3,8.3,10.3,11.3,12.2/rA:29SONN2CCCC3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s5;s7;s1s8s9;s8;s2s3s4;s1s11;s2;s4s14;s5;s6;s6;s7;s7;s9;s9;s3;s11;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13371.inp" -scrdir="/scratch/" chk=000033972.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000033972 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 13 14 14 14 15 15 10 13 12 14 5 12 23 12 15 6 8 16 7 17 18 9 19 20 10 11 10 21 22 13 24 25 15 26 27 28 29 1.7031 1.7118 1.3643 1.4187 1.4527 1.3621 1.016 1.297 1.4659 1.5475 1.5055 1.0987 1.538 1.0965 1.0984 1.5358 1.0974 1.0961 1.3824 1.4286 1.4961 1.0958 1.0972 1.3781 1.0826 1.0809 1.5084 1.0951 1.0938 1.0955 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 5 5 12 12 3 3 3 6 6 8 5 5 5 7 7 17 6 6 6 9 9 19 5 5 10 7 7 7 10 10 21 1 1 8 8 8 13 2 2 3 1 1 11 2 2 2 15 15 26 4 4 4 14 14 28 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 14 12 23 23 15 6 8 16 8 16 16 7 17 18 17 18 18 9 19 20 19 20 20 10 11 11 10 21 22 21 22 22 8 9 9 13 24 24 3 4 4 11 25 25 15 26 27 26 27 27 14 28 29 28 29 29 91.739 104.8928 122.7312 117.7307 119.4264 104.1528 108.4914 114.447 108.7821 110.7654 107.503 106.6112 112.0625 111.0266 109.076 109.5456 108.3161 106.6275 111.7784 109.3033 109.8908 109.5956 109.3408 106.8043 122.4433 126.2867 111.2631 110.7185 109.3823 109.197 111.127 108.7946 107.5463 112.7162 121.9762 125.2843 112.2181 124.6284 123.153 113.7377 118.1011 128.1603 112.0633 120.3524 127.5843 104.1503 108.7837 110.4158 112.14 112.2661 108.9647 104.9898 109.3003 111.5854 111.2157 111.5893 108.1552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 14 14 12 12 12 12 12 12 23 23 23 5 5 23 23 15 15 12 12 12 3 3 3 8 8 8 16 16 16 3 3 6 6 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 5 5 11 11 5 5 10 10 7 7 21 21 22 22 8 8 24 24 2 2 2 26 26 26 27 27 27 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 10 10 13 13 12 12 14 14 14 5 5 5 5 5 5 12 12 12 12 12 12 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 8 9 11 25 3 4 15 26 27 6 8 16 6 8 16 2 4 2 4 2 3 14 28 29 7 17 18 7 17 18 7 17 18 10 11 10 11 10 11 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 1 9 1 9 13 24 13 24 1 8 1 8 1 8 1 25 1 25 4 28 29 4 28 29 4 28 29 -0.1429 -178.4749 0.1139 -179.8877 170.3537 -9.3451 17.0009 -102.753 137.7177 85.8468 -149.9108 -30.8135 -90.2836 33.9589 153.0562 -178.6424 1.0197 -2.575 177.0871 -3.3518 176.9988 13.8452 -105.5417 134.881 80.9528 -41.9037 -159.1168 -45.4532 -168.3097 74.4772 -161.5669 75.5766 -41.6365 -105.8229 73.1341 17.2002 -163.8428 133.8654 -47.1776 60.9263 -60.5812 -177.4846 -175.383 63.1096 -53.7938 -59.4468 179.0457 62.1423 -43.5072 -166.2981 76.2567 77.8314 -44.9596 -162.4047 -165.4131 71.7959 -45.6492 179.232 -2.5014 0.1341 178.4007 -179.1035 0.661 -0.048 179.7165 -166.3034 15.5816 -44.5316 137.3534 73.6917 -104.4233 -0.0581 179.9437 -179.8266 0.1751 -19.1835 98.9143 -140.2168 98.2736 -143.6285 -22.7597 -138.6529 -20.555 100.3138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 7503 NPrTT= 37484 LenC2= 6838 LenP2D= 22716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.62D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00232 0.00453 0.00542 0.00639 0.01210 0.01272 0.01902 0.01918 0.02073 0.02152 0.02216 0.02595 0.02922 0.03136 0.03717 0.04235 0.04666 0.04715 0.04943 0.05113 0.05178 0.05566 0.05739 0.06004 0.06328 0.06631 0.07600 0.08026 0.08151 0.09028 0.09811 0.10432 0.11115 0.11742 0.11903 0.12149 0.14556 0.15256 0.16003 0.16121 0.17604 0.19315 0.21250 0.22464 0.22699 0.23012 0.24734 0.24998 0.25577 0.27187 0.27744 0.28303 0.28920 0.31281 0.31788 0.32495 0.33735 0.33841 0.33907 0.33987 0.34066 0.34090 0.34129 0.34163 0.34219 0.34328 0.34374 0.34702 0.35701 0.35909 0.37600 0.39635 0.40837 0.42029 0.44339 0.44991 0.48533 0.50237 0.53669 0.66540 RFO step: Lambda=-3.39471386D-08. 1 2 3 0.00081983 0.00000172 0.00000000 0.00000148 0.00000108 0.00000108 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 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 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 3.41880 3.40292 2.69891 2.83032 2.80399 2.58586 1.92511 2.47914 2.82537 2.93754 2.87174 2.09281 2.91808 2.08631 2.09514 2.93480 2.09351 2.08945 2.62515 2.73699 2.84928 2.09127 2.09731 2.61124 2.06616 2.05631 2.96996 2.08472 2.08297 2.09000 2.08835 1.57547 1.82707 2.12130 2.09280 2.06903 1.86128 1.95987 1.90083 1.85523 1.93841 1.88409 1.92360 1.95264 1.89061 1.89225 1.94494 1.91077 1.87005 1.93860 1.90695 1.92524 1.91319 1.90957 1.86897 2.12224 2.17963 1.98131 1.91243 1.92619 1.91066 1.93864 1.91666 1.85854 1.93761 2.14226 2.20313 1.98472 2.14827 2.15019 1.98736 2.06502 2.23076 1.94561 2.07795 2.25961 1.82045 1.87603 1.87480 1.97887 1.98431 1.92052 1.84829 1.91718 1.91917 1.94933 1.94905 1.88106 -0.00803 -3.13076 0.00359 3.14149 3.12815 -0.02250 0.05457 -2.05109 2.16592 1.37358 -2.75523 -0.68300 -1.78002 0.37436 2.44659 3.10279 -0.02871 -0.02695 3.12473 -0.02327 3.10784 0.05666 -2.05087 2.16495 1.34391 -0.80669 -2.83043 -0.78928 -2.93989 1.31956 -2.89990 1.23269 -0.79105 -1.90727 1.23286 0.25986 -2.88319 2.34704 -0.79601 1.09846 -1.01425 -3.06431 -3.06516 1.10531 -0.94476 -0.99960 -3.11231 1.12081 -0.79632 -2.93645 1.30660 1.31272 -0.82741 -2.86755 -2.92587 1.21718 -0.82296 -3.13239 -0.01047 0.01050 3.13243 3.13493 -0.00288 -0.00802 3.13736 -2.88299 0.28044 -0.75028 2.41315 1.30093 -1.81883 0.00158 -3.13582 3.13938 0.00198 -0.06835 2.01819 -2.15715 1.96710 -2.22954 -0.12169 -2.10506 -0.01853 2.08933 0.00001 0.00003 0.00001 -0.00004 0.00002 0.00001 0.00000 0.00003 0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 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 0.00001 0.00000 -0.00001 0.00000 -0.00023 -0.00011 -0.00010 0.00000 -0.00012 0.00003 0.00001 0.00008 0.00008 0.00004 0.00004 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00002 0.00001 0.00007 -0.00003 0.00005 0.00002 0.00002 0.00006 0.00000 0.00000 0.00019 -0.00003 0.00005 -0.00002 0.00005 0.00003 0.00016 0.00006 0.00001 -0.00002 0.00004 0.00021 -0.00011 -0.00015 0.00001 -0.00001 0.00005 0.00006 -0.00002 -0.00009 0.00006 0.00000 -0.00001 -0.00006 0.00009 -0.00001 0.00001 0.00000 -0.00003 0.00010 -0.00004 -0.00006 0.00000 0.00006 -0.00002 -0.00001 0.00000 -0.00004 0.00005 0.00008 -0.00014 -0.00002 0.00004 -0.00002 0.00004 -0.00001 -0.00004 0.00000 0.00022 -0.00022 0.00000 0.00005 0.00003 0.00010 -0.00019 0.00002 0.00004 0.00013 -0.00004 -0.00011 -0.00003 0.00001 -0.00009 -0.00009 0.00000 0.00002 0.00181 0.00168 -0.00276 -0.00290 -0.00297 -0.00103 -0.00095 -0.00103 0.00249 0.00257 0.00248 0.00185 0.00200 -0.00162 -0.00147 0.00034 0.00019 -0.00213 -0.00209 -0.00216 0.00039 0.00029 0.00036 0.00037 0.00027 0.00035 0.00032 0.00022 0.00029 -0.00062 -0.00074 -0.00042 -0.00055 -0.00040 -0.00052 0.00002 -0.00001 -0.00002 0.00008 0.00005 0.00004 0.00010 0.00006 0.00005 -0.00038 -0.00041 -0.00039 -0.00030 -0.00033 -0.00031 -0.00032 -0.00036 -0.00034 0.00005 0.00005 0.00016 0.00016 -0.00005 0.00001 -0.00016 -0.00010 0.00036 0.00037 0.00044 0.00044 0.00038 0.00039 0.00009 0.00006 0.00002 0.00000 0.00303 0.00315 0.00306 0.00314 0.00326 0.00317 0.00309 0.00322 0.00313 0.00010 0.00009 0.00002 -0.00009 0.00009 -0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00006 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00006 -0.00004 0.00005 0.00001 -0.00006 0.00008 0.00002 -0.00003 -0.00002 -0.00002 -0.00005 0.00000 0.00002 0.00005 0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00003 0.00000 -0.00003 -0.00005 0.00009 -0.00004 -0.00002 -0.00001 0.00004 0.00005 -0.00002 -0.00004 -0.00001 -0.00002 0.00004 -0.00002 -0.00010 -0.00008 0.00007 0.00004 0.00008 0.00017 0.00005 0.00000 0.00002 0.00003 0.00021 -0.00023 -0.00023 -0.00025 -0.00003 0.00002 -0.00004 0.00123 0.00127 0.00122 0.00090 0.00069 -0.00034 -0.00055 -0.00008 0.00014 -0.00009 -0.00011 -0.00010 -0.00002 -0.00003 -0.00003 -0.00009 -0.00011 -0.00010 -0.00001 -0.00003 -0.00003 -0.00002 0.00018 0.00009 0.00029 0.00002 0.00023 -0.00001 0.00001 0.00003 0.00002 0.00003 0.00005 -0.00004 -0.00002 0.00000 0.00011 0.00010 0.00013 0.00010 0.00009 0.00012 0.00007 0.00006 0.00009 -0.00011 0.00002 -0.00030 -0.00016 0.00011 -0.00013 0.00030 0.00006 0.00003 -0.00012 0.00001 -0.00013 0.00002 -0.00012 -0.00016 -0.00018 0.00008 0.00006 0.00020 0.00010 0.00028 0.00019 0.00010 0.00028 0.00022 0.00013 0.00031 -0.00013 -0.00001 -0.00008 -0.00009 -0.00004 0.00001 0.00001 0.00006 0.00009 0.00007 0.00002 -0.00003 -0.00001 0.00002 0.00000 -0.00005 0.00002 0.00001 0.00004 -0.00002 0.00005 0.00002 0.00002 0.00004 0.00000 0.00000 0.00025 -0.00004 0.00004 -0.00004 0.00003 0.00002 0.00010 0.00001 0.00004 -0.00002 -0.00002 0.00028 -0.00008 -0.00018 -0.00001 -0.00002 0.00000 0.00006 -0.00001 -0.00005 0.00006 -0.00004 -0.00004 -0.00005 0.00008 0.00001 0.00000 0.00001 -0.00005 0.00008 -0.00004 -0.00004 0.00000 0.00004 -0.00003 0.00001 0.00002 -0.00005 0.00003 0.00006 -0.00009 0.00001 0.00004 -0.00005 -0.00001 0.00008 -0.00007 -0.00003 0.00021 -0.00018 0.00005 0.00003 -0.00001 0.00009 -0.00021 0.00007 0.00003 0.00003 -0.00012 -0.00004 0.00001 0.00009 0.00008 -0.00004 0.00000 0.00004 0.00184 0.00189 -0.00299 -0.00313 -0.00322 -0.00106 -0.00093 -0.00107 0.00372 0.00384 0.00370 0.00275 0.00269 -0.00196 -0.00202 0.00026 0.00032 -0.00221 -0.00220 -0.00225 0.00037 0.00026 0.00034 0.00028 0.00017 0.00025 0.00030 0.00019 0.00027 -0.00064 -0.00056 -0.00034 -0.00026 -0.00037 -0.00029 0.00002 0.00000 0.00001 0.00010 0.00008 0.00009 0.00006 0.00004 0.00005 -0.00027 -0.00031 -0.00026 -0.00020 -0.00024 -0.00019 -0.00025 -0.00030 -0.00025 -0.00006 0.00006 -0.00013 -0.00001 0.00006 -0.00012 0.00014 -0.00004 0.00039 0.00025 0.00045 0.00031 0.00041 0.00027 -0.00007 -0.00012 0.00010 0.00006 0.00322 0.00325 0.00334 0.00333 0.00336 0.00345 0.00332 0.00335 0.00344 3.41867 3.40291 2.69884 2.83023 2.80395 2.58587 1.92511 2.47920 2.82546 2.93762 2.87176 2.09278 2.91807 2.08632 2.09514 2.93475 2.09354 2.08946 2.62520 2.73697 2.84933 2.09129 2.09734 2.61127 2.06616 2.05631 2.97021 2.08468 2.08300 2.08996 2.08838 1.57549 1.82717 2.12131 2.09284 2.06901 1.86126 1.96016 1.90074 1.85506 1.93840 1.88406 1.92360 1.95270 1.89060 1.89221 1.94500 1.91073 1.87001 1.93855 1.90703 1.92525 1.91319 1.90958 1.86892 2.12232 2.17959 1.98127 1.91243 1.92623 1.91064 1.93865 1.91668 1.85849 1.93765 2.14233 2.20304 1.98473 2.14831 2.15014 1.98735 2.06511 2.23069 1.94558 2.07816 2.25943 1.82050 1.87606 1.87478 1.97896 1.98410 1.92059 1.84832 1.91721 1.91905 1.94929 1.94906 1.88115 -0.00795 -3.13080 0.00359 3.14152 3.12998 -0.02061 0.05158 -2.05423 2.16270 1.37252 -2.75616 -0.68407 -1.77631 0.37820 2.45029 3.10555 -0.02601 -0.02891 3.12271 -0.02300 3.10817 0.05445 -2.05307 2.16269 1.34429 -0.80643 -2.83009 -0.78900 -2.93972 1.31981 -2.89959 1.23287 -0.79078 -1.90791 1.23231 0.25952 -2.88345 2.34666 -0.79631 1.09848 -1.01425 -3.06430 -3.06507 1.10539 -0.94467 -0.99954 -3.11227 1.12086 -0.79659 -2.93676 1.30633 1.31252 -0.82765 -2.86774 -2.92613 1.21689 -0.82321 -3.13246 -0.01041 0.01037 3.13242 3.13499 -0.00299 -0.00788 3.13732 -2.88260 0.28068 -0.74983 2.41346 1.30134 -1.81856 0.00151 -3.13594 3.13949 0.00204 -0.06513 2.02144 -2.15380 1.97043 -2.22619 -0.11824 -2.10175 -0.01518 2.09277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000010 0.004050 0.000820 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.212608e-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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 13 14 14 14 15 15 10 13 12 14 5 12 23 12 15 6 8 16 7 17 18 9 19 20 10 11 10 21 22 13 24 25 15 26 27 28 29 1.8092 1.8007 1.4282 1.4977 1.4838 1.3684 1.0187 1.3119 1.4951 1.5545 1.5197 1.1075 1.5442 1.104 1.1087 1.553 1.1078 1.1057 1.3892 1.4484 1.5078 1.1067 1.1099 1.3818 1.0934 1.0882 1.5716 1.1032 1.1023 1.106 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 12 5 5 12 12 3 3 3 6 6 8 5 5 5 7 7 17 6 6 6 9 9 19 5 5 10 7 7 7 10 10 21 1 1 8 8 8 13 2 2 3 1 1 11 2 2 2 15 15 26 4 4 4 14 14 28 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 14 12 23 23 15 6 8 16 8 16 16 7 17 18 17 18 18 9 19 20 19 20 20 10 11 11 10 21 22 21 22 22 8 9 9 13 24 24 3 4 4 11 25 25 15 26 27 26 27 27 14 28 29 28 29 29 90.2677 104.6834 121.5413 119.9087 118.5466 106.6435 112.2926 108.9094 106.2971 111.0627 107.9503 110.2142 111.8782 108.3238 108.4182 111.4368 109.4789 107.1462 111.0735 109.26 110.3081 109.6177 109.4102 107.0842 121.5957 124.8835 113.5207 109.5739 110.3626 109.473 111.0758 109.8166 106.4863 111.0171 122.7427 126.2302 113.7161 123.087 123.1965 113.8674 118.3171 127.8132 111.4753 119.058 129.4662 104.3044 107.4888 107.418 113.3809 113.6926 110.038 105.8992 109.8463 109.9602 111.6883 111.6725 107.7767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 10 10 14 14 12 12 12 12 12 12 23 23 23 5 5 23 23 15 15 12 12 12 3 3 3 8 8 8 16 16 16 3 3 6 6 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 5 5 11 11 5 5 10 10 7 7 21 21 22 22 8 8 24 24 2 2 2 26 26 26 27 27 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 10 10 13 13 12 12 14 14 14 5 5 5 5 5 5 12 12 12 12 12 12 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 8 9 11 25 3 4 15 26 27 6 8 16 6 8 16 2 4 2 4 2 3 14 28 29 7 17 18 7 17 18 7 17 18 10 11 10 11 10 11 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 1 9 1 9 13 24 13 24 1 8 1 8 1 8 1 25 1 25 4 28 29 4 28 29 4 28 -0.4601 -179.3792 0.2059 179.9939 179.2297 -1.2892 3.1267 -117.5189 124.098 78.7001 -157.8629 -39.1328 -101.9878 21.4492 140.1793 177.7769 -1.6449 -1.5443 179.0339 -1.3331 178.0663 3.2464 -117.506 124.0423 77.0005 -46.22 -162.1715 -45.2226 -168.4431 75.6054 -166.1518 70.6277 -45.3238 -109.2785 70.6379 14.8887 -165.1949 134.4753 -45.6083 62.9373 -58.1123 -175.5722 -175.621 63.3294 -54.1305 -57.2729 -178.3225 64.2176 -45.6256 -168.2461 74.8624 75.2134 -47.407 -164.2986 -167.6402 69.7394 -47.1521 -179.4729 -0.6 0.6019 179.4748 179.6181 -0.1648 -0.4595 179.7575 -165.1831 16.0678 -42.9877 138.2632 74.538 -104.2111 0.0907 -179.6692 179.8734 0.1135 -3.9163 115.6335 -123.5953 112.7066 -127.7435 -6.9723 -120.6113 -1.0614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.19549999999992 AuxInfo=1/0/N:7,6,9,11,15,14,13,8,5,10,12,4,3,2,1/CRV:4.3,7.3,8.3,10.3,11.3,12.2/rA:29SONN2CCCC3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s5;s7;s1s8s9;s8;s2s3s4;s1s11;s2;s4s14;s5;s6;s6;s7;s7;s9;s9;s3;s11;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.995810 0.000000 4.857366 2.283145 0.000000 6.902142 2.282594 2.391797 0.000000 4.022862 3.657433 1.452665 2.955941 0.000000 4.524783 4.354056 2.435322 3.523283 1.547461 0.000000 4.102984 5.039493 3.162093 4.789047 2.558889 1.537976 0.000000 2.574853 4.722614 2.487371 4.336161 1.505518 2.512608 2.875431 0.000000 2.799541 6.050078 3.929430 5.813114 3.055152 2.544961 1.535817 2.557099 0.000000 1.703073 5.705420 3.473349 5.475039 2.531933 2.836531 2.494561 1.382413 1.496104 0.000000 2.569369 5.266083 3.302521 4.960330 2.617876 3.876653 4.287061 1.428603 3.762730 2.320428 0.000000 6.177448 1.364257 1.362140 1.296978 2.470922 3.225737 4.188659 3.717209 5.165865 4.789647 4.374802 0.000000 1.711820 6.464881 4.486956 6.312333 3.777014 4.795086 4.857742 2.329995 3.920256 2.451066 1.378074 5.657567 0.000000 8.288691 1.418685 3.462784 2.359609 4.669257 5.197053 6.047595 5.897580 7.194104 6.931008 6.441437 2.206520 7.710223 0.000000 8.233111 2.309577 3.527460 1.465868 4.361039 4.890107 6.052794 5.694361 7.161981 6.841658 6.207644 2.181888 7.561272 1.508379 0.000000 4.601208 3.930756 2.084499 2.633840 1.098701 2.150457 3.463141 2.102253 3.903568 3.275940 2.808747 2.610385 4.080615 4.714640 4.072184 0.000000 5.586559 3.970195 2.571848 3.049596 2.194224 1.096516 2.167053 3.460495 3.487628 3.890200 4.761457 2.923041 5.784419 4.585021 4.271006 2.601961 0.000000 4.646228 5.281369 3.354317 4.076509 2.170744 1.098398 2.152582 2.869103 2.761608 3.080644 4.128236 4.049369 4.960127 6.013494 5.482185 2.356547 1.760143 0.000000 4.394045 4.483306 2.879120 4.730602 2.798333 2.164628 1.097433 3.156229 2.166478 2.887460 4.476857 3.896895 5.065426 5.574112 5.845240 3.834154 2.512848 3.060071 0.000000 4.939018 5.747875 4.078899 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6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 0.74100 1.22741 0.97691 1.00759 1.08833 0.81516 1.80105 1.79268 1.80528 0.20941 0.21080 0.20933 0.74754 0.63825 0.79445 0.49175 0.28440 0.78402 1.13226 0.85941 0.94712 0.86448 0.99367 1.31170 1.16734 0.15359 0.46166 0.35838 1.15901 0.83126 0.81612 0.69421 0.95190 1.22067 0.98305 0.08500 0.48945 0.13447 1.15971 0.83043 0.87733 0.73814 0.90169 0.98137 1.05880 0.00763 0.30661 0.26495 1.17426 0.81404 0.72768 0.61960 0.84431 0.90648 0.87880 0.01425 0.08055 0.11451 1.17427 0.81416 0.72416 0.63137 0.92223 0.85548 0.89354 0.21618 0.07701 0.13612 1.17426 0.81425 0.72360 0.61468 0.85509 0.91251 0.90457 0.06877 0.21402 0.16607 1.17429 0.81390 0.74583 0.38289 0.89681 0.90633 0.82635 -0.33024 -0.11614 0.18163 1.17420 0.81420 0.72415 0.62728 0.90172 0.86303 0.93524 0.12741 0.07886 0.19057 1.17428 0.81386 0.73228 0.75867 0.86715 0.92508 0.84069 0.00543 0.09761 0.32043 1.17434 0.81407 0.75184 0.49195 0.90472 0.92882 0.80482 0.08480 0.12943 0.22357 1.17438 0.81423 0.79579 0.15422 0.86852 0.83992 0.84887 -0.03582 0.17610 0.16083 1.17430 0.81418 0.75629 0.61455 0.90974 0.90082 0.84838 0.10932 0.16194 0.28869 1.17430 0.81413 0.75010 0.57433 0.75452 0.98073 0.90399 0.06012 0.21258 0.09311 1.17425 0.81420 0.73936 0.61384 0.83900 0.96064 0.87985 0.10799 0.26404 0.10328 0.51391 0.21253 0.51588 0.24144 0.51750 0.27415 0.51836 0.26725 0.51867 0.26114 0.51679 0.25298 0.51563 0.24898 0.49158 0.18537 0.51636 0.21775 0.51156 0.21506 0.52127 0.26080 0.51930 0.25525 0.51984 0.25525 0.51873 0.25130 0.4777 0.6605 -1.1846 1.4380 -86.0889 -89.0098 -101.0167 -1.1858 -2.1357 -1.4583 5.9496 3.0287 -8.9782 -1.1858 -2.1357 -1.4583 160.4221 -5.3876 2.0890 10.5093 -6.1815 -6.6414 16.5974 6.3031 5.0720 -2.1808 -4211.9246 -903.4316 -367.9009 -36.0388 -59.3087 -7.2785 -6.6160 -44.4879 -3.0213 -837.3956 -870.2954 -226.6616 -0.0959 -12.3028 -25.2689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.19549999999992 AuxInfo=1/0/N:7,6,9,11,15,14,13,8,5,10,12,4,3,2,1/CRV:4.3,7.3,8.3,10.3,11.3,12.2/rA:29SONN2CCCC3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s5;s7;s1s8s9;s8;s2s3s4;s1s11;s2;s4s14;s5;s6;s6;s7;s7;s9;s9;s3;s11;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.045251 0.000000 4.882155 2.343872 0.000000 7.009250 2.353380 2.407229 0.000000 4.114843 3.744007 1.483807 2.957885 0.000000 4.631245 4.504348 2.523492 3.432406 1.554482 0.000000 4.219186 5.138054 3.210007 4.643601 2.567072 1.544183 0.000000 2.646798 4.736177 2.443878 4.379164 1.519661 2.534511 2.891891 0.000000 2.914991 6.136583 3.963799 5.747152 3.077516 2.553621 1.553027 2.584391 0.000000 1.809152 5.733290 3.451249 5.466306 2.539927 2.839220 2.500854 1.389170 1.507775 0.000000 2.640834 5.193902 3.206022 5.052855 2.631473 3.911150 4.324716 1.448353 3.826636 2.373485 0.000000 6.230843 1.428203 1.368377 1.311903 2.489659 3.248319 4.155422 3.712189 5.159371 4.772989 4.349807 0.000000 1.800747 6.393299 4.415107 6.405301 3.816294 4.867684 4.951310 2.370024 4.043653 2.558548 1.381807 5.640728 0.000000 8.420448 1.497743 3.587126 2.448031 4.804616 5.400671 6.210473 5.981526 7.353055 7.033362 6.438336 2.316769 7.709660 0.000000 8.383537 2.424138 3.601056 1.495122 4.409715 4.852559 5.958629 5.778226 7.144172 6.880446 6.331101 2.253899 7.686383 1.571635 0.000000 4.738766 3.976556 2.085768 2.673597 1.107468 2.168877 3.493127 2.167692 3.964787 3.334790 2.867150 2.620859 4.156211 4.794757 4.123396 0.000000 5.696917 4.129984 2.658125 2.840415 2.171262 1.104026 2.202160 3.465992 3.522270 3.899026 4.764907 2.911004 5.834033 4.787093 4.129418 2.550765 0.000000 4.747081 5.445940 3.439511 4.040843 2.175931 1.108698 2.180711 2.895331 2.768943 3.083081 4.172384 4.101142 5.038738 6.237599 5.481101 2.388094 1.780393 0.000000 4.479321 4.536407 2.890194 4.538835 2.788403 2.177242 1.107840 3.136274 2.189634 2.873313 4.465114 3.814348 5.110178 5.694166 5.711797 3.833153 2.556454 3.093048 0.000000 5.073314 5.864583 4.145357 5.230758 3.524896 2.189111 1.105688 3.952419 2.185353 3.447276 5.390628 4.905785 5.967788 6.797998 6.466420 4.332465 2.513583 2.550311 1.780328 0.000000 3.066243 6.663408 4.640654 6.572904 3.996229 3.506637 2.198323 3.388837 1.106652 2.167515 4.483133 5.857340 4.466871 7.944895 7.902153 4.963059 4.368017 3.824150 2.456873 2.594254 0.000000 3.279131 6.994524 4.773043 6.295624 3.653368 2.919820 2.189258 3.199649 1.109851 2.154009 4.367721 5.894292 4.499861 8.122342 7.735848 4.337295 3.881067 2.702537 3.090798 2.438130 1.775824 0.000000 4.622958 2.467752 1.018723 3.286737 2.178736 3.168576 3.423856 2.579705 3.989956 3.400517 3.175061 2.059747 4.197260 3.915308 4.285847 2.941637 3.422806 4.136945 2.852300 4.407332 4.457056 4.945335 0.000000 3.698575 4.908586 3.257580 4.766951 2.933029 4.400197 5.065261 2.241017 4.788183 3.399020 1.093363 4.143004 2.181563 6.032162 5.914380 2.848665 5.089201 4.676873 5.144870 6.132674 5.493413 5.324061 3.320888 0.000000 2.515988 7.141723 5.325768 7.256403 4.821833 5.937267 6.033682 3.427278 5.076787 3.617216 2.237171 6.486780 1.088153 8.440241 8.470404 5.058672 6.887052 6.077359 6.160190 7.045408 5.418620 5.485508 5.054325 2.673141 0.000000 9.020658 2.110294 4.211594 3.173120 5.454254 5.822694 6.461634 6.653911 7.715767 7.573336 7.241251 3.026693 8.469475 1.103184 2.250144 5.577906 5.103317 6.714654 5.849726 6.921484 8.215337 8.508038 4.445729 6.938542 9.242244 0.000000 8.930525 2.108690 4.256415 3.231252 5.499363 6.287130 7.122364 6.549985 8.159075 7.683760 6.788243 3.072262 8.037384 1.102258 2.253271 5.401347 5.759251 7.096123 6.591938 7.783092 8.746249 8.950939 4.483485 6.237788 8.657091 1.807012 0.000000 8.864668 3.158694 4.262516 2.140410 4.951339 5.551088 6.781160 6.248958 7.863236 7.457582 6.612766 2.985967 7.985779 2.231135 1.105982 4.449811 4.910964 6.051926 6.614801 7.336711 8.683203 8.402329 4.967611 6.039372 8.683472 3.033636 2.423423 0.000000 9.068813 3.214345 4.319980 2.141195 5.012800 5.137959 6.203461 6.468131 7.523285 7.460439 7.176485 3.028972 8.522665 2.230275 1.105108 4.765183 4.239188 5.715679 5.991173 6.533354 8.268481 8.050497 5.030047 6.848408 9.363883 2.420765 2.995051 1.786274 0.000000 1.2059525 0.2729397 0.2425768 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= 181 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 37484 LenC2= 6821 LenP2D= 22561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.06D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1009.07601789099 -1009.10146049719 -0.025442606203 -1009.36709267926 -0.265632182070 -1009.36413511383 0.002957565435 -1009.42207062519 -0.057935511365 -1009.42643730248 -0.004366677288 -1009.42685442548 -0.000417123001 -1009.42688488023 -0.000030454750 -1009.42688703627 -0.000002156037 -1009.42700395193 -0.000116915661 -1009.42700388033 0.000000071595 -1009.42700411002 -0.000000229683 -1009.42700426424 -0.000000154220 -1009.42700427281 -0.000000008570 -1009.42700427320 -0.000000000393 -1009.42700427326 -0.000000000064 -1009.42700427328 -0.000000000015 -1009.42700427 17 1.006629633238e+03 -4.558917100985e+03 1.448644492749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626644. IVT= 125000 IEndB= 125000 NGot= 4160749568 MDV= 4009392433 LenX= 4009392433 LenY= 4009357396 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.87941208e-01 2.59879821e-01 -4.66071881e-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 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.056569557 0.005874875 -0.016470037 -0.012570222 -0.011519379 -0.047995275 -0.005867733 -0.013125974 -0.009731983 -0.008936273 0.005771785 0.021755633 -0.000957155 0.013456727 0.017140749 -0.008920670 0.005791911 0.003464999 0.002440293 -0.001414862 0.000897224 0.006994603 0.000081453 -0.007699479 0.001759651 0.001034486 -0.000011689 0.029342577 0.031804341 0.002748302 0.003048511 -0.006711437 0.001041569 -0.038464964 0.006080036 0.011685097 0.010724909 -0.036760016 0.008068919 0.042588301 0.001822906 -0.011614817 0.013809113 -0.002040997 0.024108312 0.008124923 -0.001811603 0.002236494 0.006183918 -0.002482905 0.000743740 -0.002796802 0.001104201 0.006794223 0.002984403 -0.001087605 -0.006605642 0.000175747 0.006231357 0.000497321 -0.005151326 0.002406050 -0.004722339 -0.004800284 0.004849547 0.004791658 0.003002213 -0.001117407 -0.003568984 0.004702118 -0.004237873 0.001827126 -0.002454228 -0.004049175 -0.000087653 0.003081886 0.007065443 -0.003396020 0.001558538 -0.003301967 -0.005627841 0.003734834 -0.006840896 0.004924099 0.003232676 0.003126979 0.004806296 0.056569557 0.013680556 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1009.44962074781 -1009.44964067247 -0.000019924665 -1009.44964068995 -0.000000017475 -1009.44964077313 -0.000000083181 -1009.44964082356 -0.000000050429 -1009.44964082756 -0.000000004003 -1009.44964082771 -0.000000000151 -1009.44964082781 -0.000000000098 -1009.44964082781 -0.000000000003 -1009.44964083 9 1.005418980875e+03 -4.521785998029e+03 1.430955916290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626644. IVT= 125000 IEndB= 125000 NGot= 4160749568 MDV= 4009392433 LenX= 4009392433 LenY= 4009357396 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.112201 -18.787845 -14.017685 -13.967030 -10.001111 -9.952358 -9.945899 -9.935084 -9.926196 -9.925007 -9.911668 -9.911510 -9.908093 -9.898956 -9.890721 -7.713799 -5.735680 -5.730929 -5.725466 -0.981129 -0.859912 -0.811020 -0.802585 -0.739078 -0.699902 -0.668667 -0.656670 -0.641683 -0.581566 -0.568338 -0.545228 -0.517068 -0.509418 -0.477737 -0.452729 -0.440389 -0.436956 -0.411649 -0.409367 -0.403503 -0.389583 -0.373767 -0.370195 -0.360826 -0.353566 -0.345515 -0.336909 -0.332746 -0.317319 -0.309162 -0.301488 -0.293302 -0.290630 -0.281046 -0.226987 -0.217733 -0.210753 -0.201824 -0.179541 -0.045906 0.000967 0.015613 0.019665 0.039587 0.051799 0.077273 0.093834 0.102244 0.108441 0.111966 0.116417 0.122843 0.125213 0.127804 0.147045 0.150296 0.154872 0.164154 0.173088 0.178185 0.184823 0.196737 0.201548 0.209515 0.215921 0.219884 0.229161 0.243691 0.250493 0.257869 0.263990 0.269312 0.282059 0.286630 0.292322 0.297758 0.307751 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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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 0.74105 1.22733 0.97797 1.00735 1.08871 0.85044 1.79895 1.79082 1.80580 0.21025 0.21149 0.20976 0.71299 0.60816 0.79301 0.54291 0.33253 0.82913 1.13244 0.85927 0.95435 0.89833 0.96290 1.30008 1.13756 0.19705 0.47598 0.38136 1.15907 0.83124 0.81662 0.71000 0.94137 1.20349 0.98995 0.09784 0.48219 0.15944 1.15977 0.83041 0.87905 0.75570 0.88818 0.98641 1.04158 0.01117 0.32095 0.27148 1.17435 0.81402 0.72918 0.63947 0.82996 0.90760 0.85768 0.02383 0.08848 0.09178 1.17429 0.81419 0.72281 0.64241 0.92643 0.84782 0.88768 0.21942 0.07597 0.13051 1.17429 0.81427 0.72267 0.63182 0.84610 0.90778 0.90152 0.06462 0.20309 0.16261 1.17432 0.81393 0.74541 0.41025 0.89143 0.89906 0.82074 -0.33182 -0.11276 0.18111 1.17425 0.81422 0.72302 0.65377 0.89478 0.85301 0.93093 0.12299 0.08795 0.19428 1.17444 0.81386 0.72971 0.79298 0.83149 0.90612 0.81920 0.01967 0.07961 0.30128 1.17438 0.81410 0.75285 0.49050 0.90192 0.91900 0.80024 0.07734 0.11825 0.22542 1.17450 0.81428 0.79698 0.18226 0.85846 0.82349 0.82693 -0.03461 0.18381 0.15093 1.17443 0.81418 0.75321 0.64461 0.88877 0.87461 0.83157 0.10059 0.16434 0.28907 1.17446 0.81414 0.74938 0.61631 0.71457 0.97070 0.88499 0.06015 0.20535 0.11190 1.17436 0.81422 0.73733 0.64465 0.81635 0.94875 0.86467 0.10213 0.24579 0.11989 0.51121 0.22328 0.51126 0.23915 0.51241 0.28242 0.51271 0.27167 0.51437 0.27143 0.51170 0.25992 0.50997 0.25870 0.48889 0.18009 0.51138 0.22826 0.50791 0.22716 0.51608 0.25959 0.51588 0.25834 0.51466 0.26065 0.51474 0.25997 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 S O N N C C C C C C C C C C C H H H H H H H H H H H H H H 0.261341 -0.299307 -0.391194 -0.144704 -0.156350 -0.441522 -0.428772 0.508326 -0.449195 -0.468362 -0.273997 0.222983 -0.535373 -0.301940 -0.468146 0.265514 0.249596 0.205173 0.215618 0.214197 0.228375 0.231331 0.331015 0.260362 0.264939 0.224328 0.225781 0.224697 0.225288 0.00000 3.11625750e-01 1.31858853e-01 -2.74305385e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7921 0.3352 -0.6972 1.1072 -86.8078 -88.4886 -101.1725 -2.1838 -1.3744 -1.4644 5.3485 3.6677 -9.0162 -2.1838 -1.3744 -1.4644 178.6043 -8.1840 12.4076 9.1177 -6.5911 -3.2501 20.9078 5.3580 5.9849 -5.6368 -4298.5950 -934.3151 -384.7442 -54.6459 -74.0052 -10.3727 -40.9333 -61.1367 -47.9276 -848.7289 -884.8968 -236.4642 -17.2563 -11.3877 -28.9215 0 -1009.4496408 6.642E-9 2.354E-5 3.9764947,2.7268408,-6.7033355,-1.6236119,-1.02184,-1.0887243 C01 [X(C11H14N2O1S1)] 0.3116257 0.1318589 -0.2743054 @ -0.000013005 0.000019010 -0.000004820 0.000048862 0.000015243 0.000014099 -0.000009380 -0.000093338 0.000010568 -0.000043843 0.000012896 0.000045709 -0.000000573 0.000041683 0.000018186 -0.000013376 0.000016679 -0.000005512 -0.000008471 -0.000011936 0.000009475 0.000011305 -0.000008741 -0.000015397 0.000024848 -0.000000034 0.000006423 -0.000013418 -0.000006456 -0.000003401 0.000010474 0.000016234 0.000016093 -0.000005895 0.000012933 -0.000033759 -0.000014544 -0.000023739 -0.000002694 -0.000045848 -0.000029039 -0.000096616 0.000075763 0.000018438 0.000062134 0.000007029 -0.000001656 -0.000007979 0.000002472 0.000000138 0.000002412 -0.000000663 -0.000004916 0.000001010 0.000001299 -0.000000898 -0.000004240 -0.000003478 0.000002295 -0.000005024 -0.000007238 0.000000406 -0.000005084 -0.000010196 -0.000000015 0.000000189 0.000007269 0.000023637 -0.000009332 -0.000000297 -0.000008356 -0.000000276 0.000019215 -0.000014047 0.000005069 0.000004441 0.000013825 0.000009439 -0.000000905 0.000002358 0.000008222 -0.000012139 0.000000732 -0.000003691 -0.000009711 0.000006666 -0.000011204 208.19549999999992 AuxInfo=1/0/N:7,6,9,11,15,14,13,8,5,10,12,4,3,2,1/CRV:4.3,7.3,8.3,10.3,11.3,12.2/rA:29SONN2CCCC3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s5;s7;s1s8s9;s8;s2s3s4;s1s11;s2;s4s14;s5;s6;s6;s7;s7;s9;s9;s3;s11;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000033972 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.19549999999992 0 1 AuxInfo=1/0/N:7,6,9,11,15,14,13,8,5,10,12,4,3,2,1/CRV:4.3,7.3,8.3,10.3,11.3,12.2/rA:29SONN2CCCC3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s5;s7;s1s8s9;s8;s2s3s4;s1s11;s2;s4s14;s5;s6;s6;s7;s7;s9;s9;s3;s11;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14873.inp" -scrdir="/scratch/" chk=000033972-Freq.chk nprocshared=8 mem=31GB #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 000033972 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000127 0.000047 0.075313 0.019341 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.360981e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1075.9614500989 186 428 186 59 59 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 29 29 29 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 0 208.19549999999992 AuxInfo=1/0/N:7,6,9,11,15,14,13,8,5,10,12,4,3,2,1/CRV:4.3,7.3,8.3,10.3,11.3,12.2/rA:29SONN2CCCC3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s5;s7;s1s8s9;s8;s2s3s4;s1s11;s2;s4s14;s5;s6;s6;s7;s7;s9;s9;s3;s11;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.045251 0.000000 4.882156 2.343872 0.000000 7.009250 2.353380 2.407228 0.000000 4.114844 3.744007 1.483807 2.957884 0.000000 4.631245 4.504348 2.523492 3.432405 1.554481 0.000000 4.219186 5.138054 3.210006 4.643600 2.567072 1.544183 0.000000 2.646799 4.736176 2.443878 4.379164 1.519661 2.534510 2.891891 0.000000 2.914991 6.136584 3.963800 5.747152 3.077517 2.553622 1.553028 2.584392 0.000000 1.809152 5.733289 3.451250 5.466306 2.539928 2.839221 2.500854 1.389171 1.507776 0.000000 2.640835 5.193901 3.206022 5.052855 2.631473 3.911150 4.324715 1.448353 3.826637 2.373485 0.000000 6.230843 1.428203 1.368377 1.311902 2.489658 3.248319 4.155422 3.712188 5.159372 4.772989 4.349807 0.000000 1.800747 6.393299 4.415108 6.405301 3.816295 4.867684 4.951309 2.370025 4.043653 2.558548 1.381808 5.640728 0.000000 8.420448 1.497744 3.587126 2.448031 4.804616 5.400671 6.210473 5.981526 7.353055 7.033363 6.438336 2.316769 7.709661 0.000000 8.383537 2.424138 3.601056 1.495122 4.409715 4.852559 5.958629 5.778226 7.144173 6.880446 6.331101 2.253899 7.686384 1.571635 0.000000 4.738767 3.976556 2.085768 2.673597 1.107467 2.168877 3.493127 2.167692 3.964787 3.334791 2.867151 2.620858 4.156212 4.794757 4.123396 0.000000 5.696917 4.129984 2.658125 2.840415 2.171262 1.104025 2.202159 3.465992 3.522271 3.899027 4.764907 2.911005 5.834033 4.787094 4.129418 2.550765 0.000000 4.747080 5.445939 3.439511 4.040843 2.175930 1.108698 2.180710 2.895330 2.768943 3.083080 4.172384 4.101142 5.038737 6.237599 5.481102 2.388094 1.780393 0.000000 4.479320 4.536407 2.890194 4.538835 2.788403 2.177242 1.107840 3.136274 2.189635 2.873313 4.465113 3.814348 5.110177 5.694167 5.711797 3.833153 2.556454 3.093048 0.000000 5.073314 5.864583 4.145357 5.230758 3.524896 2.189111 1.105689 3.952419 2.185353 3.447277 5.390628 4.905785 5.967788 6.797999 6.466420 4.332465 2.513583 2.550310 1.780328 0.000000 3.066244 6.663408 4.640654 6.572904 3.996230 3.506637 2.198324 3.388838 1.106653 2.167515 4.483133 5.857341 4.466871 7.944896 7.902154 4.963060 4.368017 3.824150 2.456873 2.594254 0.000000 3.279132 6.994524 4.773044 6.295624 3.653368 2.919820 2.189258 3.199650 1.109851 2.154010 4.367721 5.894292 4.499861 8.122343 7.735848 4.337295 3.881068 2.702537 3.090798 2.438130 1.775824 0.000000 4.622958 2.467752 1.018723 3.286737 2.178736 3.168576 3.423855 2.579704 3.989956 3.400517 3.175061 2.059748 4.197260 3.915309 4.285847 2.941637 3.422806 4.136944 2.852299 4.407332 4.457056 4.945335 0.000000 3.698575 4.908585 3.257580 4.766951 2.933029 4.400197 5.065260 2.241017 4.788183 3.399019 1.093363 4.143003 2.181563 6.032161 5.914380 2.848665 5.089201 4.676872 5.144870 6.132674 5.493413 5.324061 3.320887 0.000000 2.515988 7.141723 5.325768 7.256404 4.821834 5.937267 6.033682 3.427279 5.076788 3.617216 2.237172 6.486780 1.088153 8.440242 8.470404 5.058673 6.887053 6.077359 6.160190 7.045408 5.418621 5.485508 5.054325 2.673142 0.000000 9.020658 2.110294 4.211593 3.173120 5.454254 5.822694 6.461634 6.653911 7.715768 7.573336 7.241251 3.026693 8.469475 1.103184 2.250143 5.577906 5.103317 6.714654 5.849726 6.921484 8.215337 8.508038 4.445729 6.938541 9.242245 0.000000 8.930525 2.108690 4.256415 3.231252 5.499364 6.287130 7.122364 6.549985 8.159075 7.683760 6.788243 3.072262 8.037385 1.102258 2.253271 5.401347 5.759252 7.096123 6.591938 7.783092 8.746250 8.950940 4.483486 6.237789 8.657091 1.807011 0.000000 8.864669 3.158694 4.262516 2.140411 4.951339 5.551088 6.781160 6.248958 7.863237 7.457582 6.612766 2.985967 7.985780 2.231135 1.105982 4.449811 4.910964 6.051926 6.614801 7.336712 8.683204 8.402330 4.967612 6.039372 8.683472 3.033635 2.423423 0.000000 9.068813 3.214345 4.319980 2.141195 5.012800 5.137960 6.203461 6.468131 7.523286 7.460439 7.176485 3.028972 8.522665 2.230275 1.105108 4.765183 4.239188 5.715679 5.991173 6.533355 8.268481 8.050497 5.030047 6.848407 9.363884 2.420765 2.995050 1.786274 0.000000 C11H14N2OS 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 0 208.19549999999992 AuxInfo=1/0/N:7,6,9,11,15,14,13,8,5,10,12,4,3,2,1/CRV:4.3,7.3,8.3,10.3,11.3,12.2/rA:29SONN2CCCC3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s5;s7;s1s8s9;s8;s2s3s4;s1s11;s2;s4s14;s5;s6;s6;s7;s7;s9;s9;s3;s11;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2059526 0.2729397 0.2425768 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= 7503 NPrTT= 37484 LenC2= 6821 LenP2D= 22561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.06D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1009.12593464087 -1009.12703523265 -0.001100591781 -1009.39300936328 -0.265974130637 -1009.35007496313 0.042934400153 -1009.44386657689 -0.093791613759 -1009.44895817898 -0.005091602093 -1009.44945211854 -0.000493939559 -1009.44950221775 -0.000050099209 -1009.44950608472 -0.000003866964 -1009.44973646656 -0.000230381849 -1009.44973608736 0.000000379207 -1009.44973661749 -0.000000530129 -1009.44973674661 -0.000000129122 -1009.44973676219 -0.000000015587 -1009.44973676284 -0.000000000644 -1009.44973676287 -0.000000000035 -1009.44973676288 -0.000000000007 -1009.44973676 17 1.005418559953e+03 -4.521785088815e+03 1.430955342000e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626952. IVT= 125308 IEndB= 125308 NGot= 4160749568 MDV= 4009392125 LenX= 4009392125 LenY= 4009357088 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749088 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510275. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.33D-15 1.11D-09 XBig12= 2.75D+02 8.98D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.33D-15 1.11D-09 XBig12= 8.66D+01 2.79D+00. 87 vectors produced by pass 2 Test12= 8.33D-15 1.11D-09 XBig12= 7.51D-01 1.02D-01. 87 vectors produced by pass 3 Test12= 8.33D-15 1.11D-09 XBig12= 5.67D-04 3.04D-03. 59 vectors produced by pass 4 Test12= 8.33D-15 1.11D-09 XBig12= 6.16D-08 2.16D-05. 6 vectors produced by pass 5 Test12= 8.33D-15 1.11D-09 XBig12= 5.37D-12 3.14D-07. 3 vectors produced by pass 6 Test12= 8.33D-15 1.11D-09 XBig12= 1.43D-15 7.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 416 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.725 -3.107 139.319 12.533 2.739 101.106 319.152 -4.376 254.816 44.059 2.975 191.972 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1125.900S Tue May 2 09:35:43 2017 -88.11222 -18.78785 -14.01769 -13.96703 -10.00111 -9.95236 -9.94591 -9.93511 -9.92621 -9.92501 -9.91169 -9.91151 -9.90811 -9.89895 -9.89072 -7.71382 -5.73570 -5.73095 -5.72549 -0.98113 -0.85991 -0.81102 -0.80259 -0.73908 -0.69990 -0.66867 -0.65667 -0.64169 -0.58157 -0.56834 -0.54523 -0.51707 -0.50942 -0.47774 -0.45273 -0.44039 -0.43696 -0.41165 -0.40937 -0.40351 -0.38958 -0.37377 -0.37020 -0.36083 -0.35357 -0.34551 -0.33691 -0.33275 -0.31733 -0.30917 -0.30149 -0.29330 -0.29063 -0.28105 -0.22700 -0.21774 -0.21076 -0.20183 -0.17954 -0.04592 0.00096 0.01560 0.01966 0.03958 0.05179 0.07727 0.09384 0.10225 0.10844 0.11197 0.11642 0.12285 0.12521 0.12780 0.14704 0.15029 0.15488 0.16415 0.17309 0.17818 0.18483 0.19674 0.20155 0.20952 0.21592 0.21988 0.22916 0.24369 0.25049 0.25787 0.26401 0.26932 0.28205 0.28663 0.29231 0.29775 0.30772 0.31242 0.31566 0.33747 0.34283 0.34440 0.35200 0.36317 0.36803 0.37874 0.38176 0.38536 0.39060 0.39703 0.41650 0.42185 0.43157 0.44793 0.45613 0.47111 0.47331 0.49141 0.49743 0.52354 0.52758 0.55053 0.56815 0.57838 0.59251 0.60432 0.62983 0.65030 0.66789 0.69436 0.70510 0.71559 0.74356 0.75967 0.78513 0.80173 0.82335 0.84279 0.87255 0.90415 0.91535 0.92487 0.92779 0.94190 0.96668 0.97708 0.99990 1.02431 1.04974 1.06079 1.09098 1.10142 1.11938 1.13175 1.15909 1.16542 1.17027 1.17753 1.23381 1.27278 1.32658 1.34220 1.40590 1.42189 1.46421 1.53074 1.73290 5.09629 5.12439 5.24298 7.43197 22.36274 22.41482 22.50359 22.50789 22.57584 22.59634 22.62233 22.65345 22.67989 22.69453 22.75623 31.51363 31.54374 41.52827 191.69208 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 S O N N C C C C C C C C C C C H H H H H H H H H H H H H H 0.261447 -0.299275 -0.391177 -0.144748 -0.156248 -0.441488 -0.428757 0.508229 -0.449018 -0.468625 -0.273967 0.222933 -0.535359 -0.301879 -0.468166 0.265491 0.249571 0.205155 0.215604 0.214179 0.228338 0.231291 0.331038 0.260385 0.264957 0.224301 0.225775 0.224715 0.225299 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 S O N N C C C C C C C C C C C 0.261447 -0.299275 -0.060139 -0.144748 0.109243 0.013237 0.001026 0.508229 0.010611 -0.468625 -0.013582 0.222933 -0.270402 0.148196 -0.018152 0.00000 -3.08142087e-01 8.72910563e-02 2.94999228e-01 1.96725080e+02 -3.10698858e+00 1.39318599e+02 1.25327038e+01 2.73910533e+00 1.01105762e+02 0.0003 0.0018 0.0019 5.9938 8.7450 16.9314 33.2166 52.0409 59.1771 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.8956 52.0363 59.1710 62.1114 105.2287 147.0206 181.3001 197.9730 268.1933 285.9142 318.5908 347.4126 396.6705 420.4812 449.6965 466.2696 537.0583 599.2302 623.0879 636.3510 648.2968 689.2573 706.7019 723.2274 750.2701 786.6091 819.6073 836.7008 864.1268 866.7910 883.2584 891.2113 916.7165 930.3222 956.4396 980.7102 1016.2632 1022.9809 1075.0089 1084.0055 1097.4875 1105.1041 1150.0733 1156.4952 1157.8270 1185.2725 1197.5098 1205.4613 1215.0336 1247.3165 1282.2315 1301.7711 1308.2334 1325.0791 1336.2924 1339.6379 1359.5505 1385.5314 1455.2780 1466.2174 1468.2561 1473.0272 1481.4817 1489.4199 1491.9086 1578.8232 1673.4121 2965.1387 2985.5532 2989.6116 2993.7400 3003.1103 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