Gaussian 09 GINC-KIMIK2063 CBGUSER 000097184 EM64L-G09RevD.01 28-Jun-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 236.14269999999988 0 1 AuxInfo=1/0/N:18,10,12,17,14,16,9,11,8,15,13,7,6,5,4,3,2,1/CRV:4.3,5.3,6.3,10.3,11.3,12.2,13.2,14.2/rA:32OOONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s1s4;s2;s8s9;s1s9;s3s11;s4s6;s4s5;s5s13;s7s15;s6s7;s16;s8;s9;s10;s10;s11;s12;s12;s14;s2;s3;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27697.inp" -scrdir="/scratch/" chk=000097184.chk nprocshared=4 mem=3GB #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 000097184 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 16 17 18 18 18 8 11 9 27 12 28 8 13 14 14 15 13 17 16 17 10 19 10 11 20 21 22 12 23 24 25 15 26 16 18 29 30 31 32 1.4381 1.4432 1.4258 0.9718 1.4168 0.9724 1.4583 1.3681 1.372 1.3166 1.3723 1.3414 1.3509 1.3548 1.355 1.522 1.0965 1.5116 1.5251 1.0931 1.0964 1.0944 1.5225 1.0959 1.0948 1.0944 1.3857 1.0815 1.3913 1.4894 1.0847 1.0944 1.0946 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 12 8 8 13 14 13 16 1 1 1 4 4 10 2 2 2 10 10 11 8 8 8 9 9 21 1 1 1 9 9 12 3 3 3 11 11 24 4 4 6 4 4 5 5 5 13 7 7 15 6 6 7 16 16 16 30 30 31 1 2 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 27 28 13 14 14 15 17 17 4 10 19 10 19 19 10 11 20 11 20 20 9 21 22 21 22 22 9 12 23 12 23 23 11 24 25 24 25 25 6 15 15 5 26 26 13 16 16 15 18 18 7 29 29 30 31 32 31 32 32 108.7343 108.9752 107.1555 126.9729 126.1806 106.8465 104.8516 110.4627 117.5085 109.9722 106.731 107.1004 114.2961 107.1104 111.4235 108.4266 109.5679 107.7155 103.187 113.6017 114.1706 101.6232 110.8664 111.6318 110.0013 114.0773 108.5339 106.7779 108.0443 106.8695 112.6713 112.2313 109.9415 108.6651 107.694 108.7304 111.3887 110.9571 109.3105 127.4674 105.2974 127.2353 112.2717 122.5544 125.1731 110.7329 132.3933 116.8738 119.0926 117.3114 123.596 128.8271 115.6604 115.5125 110.1753 111.2125 110.135 108.2038 108.7978 108.2463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 8 27 27 27 28 28 28 13 13 13 14 14 14 8 8 14 14 8 8 13 13 15 15 14 14 17 17 13 13 17 17 16 16 1 1 1 4 4 4 19 19 19 2 2 2 11 11 11 20 20 20 2 2 2 10 10 10 20 20 20 1 1 1 9 9 9 23 23 23 4 4 6 6 5 5 13 13 7 7 7 15 15 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 8 8 8 11 11 11 9 9 9 12 12 12 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 15 15 13 13 17 17 16 16 17 17 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 4 10 19 9 12 23 10 11 20 11 24 25 1 10 19 1 10 19 6 15 6 15 5 26 5 26 4 26 13 16 4 15 7 29 15 18 6 29 9 21 22 9 21 22 9 21 22 8 21 22 8 21 22 8 21 22 1 12 23 1 12 23 1 12 23 3 24 25 3 24 25 3 24 25 5 16 5 16 7 18 7 18 30 31 32 30 31 32 -141.7863 -17.2881 102.1528 -5.4569 115.9845 -125.746 -65.8282 46.1111 170.8426 179.9219 -59.2929 59.0463 -146.4379 93.5538 -30.3833 33.4416 -86.5668 149.4961 -0.0561 179.943 -179.9544 0.0447 -179.9434 0.367 -0.044 -179.7337 0.0228 179.7028 0.0069 179.9785 179.9913 -0.0077 0.0164 -179.9997 -0.0148 -179.9332 -0.0056 -179.9896 32.7686 -84.1112 154.7496 154.5734 37.6935 -83.4457 -83.8329 159.2873 38.1481 81.3428 -161.1501 -38.9313 -34.8025 82.7046 -155.0765 -158.9489 -41.4418 80.777 -89.4397 152.0996 27.3467 25.8906 -92.5702 142.677 149.6629 31.2021 -93.5507 61.8157 -56.6636 -178.6904 179.5323 61.053 -60.9738 -54.4712 -172.9504 65.0228 -0.0329 179.9906 179.9662 -0.0103 -179.9486 -0.0356 0.0217 179.9346 -121.1644 -1.1895 118.812 58.9212 178.8961 -61.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8308 LenP2D= 27421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.42D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00561 0.00777 0.00899 0.01023 0.01316 0.01411 0.01464 0.01613 0.02190 0.02217 0.02266 0.02302 0.02344 0.02419 0.02583 0.03159 0.03424 0.03624 0.04192 0.04950 0.05201 0.05555 0.05873 0.06056 0.06253 0.06652 0.07132 0.07275 0.07404 0.07512 0.07775 0.08374 0.09095 0.11177 0.11964 0.13771 0.15812 0.15966 0.15998 0.16004 0.16006 0.16058 0.16261 0.16689 0.17173 0.18561 0.21301 0.22227 0.23533 0.23708 0.24840 0.24996 0.25028 0.25119 0.25857 0.27592 0.29246 0.30282 0.30487 0.33579 0.34090 0.34126 0.34144 0.34263 0.34307 0.34312 0.34339 0.34377 0.34471 0.34591 0.35457 0.36263 0.36344 0.37268 0.38952 0.41094 0.42160 0.44210 0.45758 0.46401 0.49634 0.50026 0.51865 0.52608 0.52941 0.53663 0.54509 0.57029 0.61304 RFO step: Lambda=-1.83663176D-06. 1 2 3 0.00231351 0.00000315 0.00000000 0.00000633 0.00000603 0.00000603 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 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 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 2.76501 2.82664 2.77181 1.87613 2.77320 1.87114 2.81296 2.63830 2.66265 2.54566 2.66828 2.56884 2.58520 2.59725 2.59364 2.94446 2.08457 2.93818 2.92244 2.08125 2.08315 2.07881 2.89806 2.08193 2.09869 2.10024 2.71084 2.05806 2.68194 2.84316 2.06723 2.08886 2.07929 2.08942 1.88851 1.89548 1.91374 2.19040 2.23225 1.85765 1.82252 1.95273 2.08049 1.90233 1.86453 1.87212 1.97293 1.87635 1.97229 1.96331 1.94216 1.81570 1.80042 1.96839 1.97897 1.82032 1.92642 1.95744 1.94451 1.93331 1.88262 1.78879 1.97632 1.83465 1.98199 1.96026 1.91432 1.86979 1.93675 1.94053 1.93995 1.88208 1.89435 2.23912 1.84301 2.20104 1.97541 2.10848 2.19903 1.92592 2.31785 2.03941 2.06436 2.07284 2.14598 2.22832 2.02875 2.02610 1.93320 1.91643 1.93076 1.91490 1.85629 1.91139 -1.80858 0.32858 2.44804 -0.62578 1.51621 -2.67759 -1.10855 0.90186 3.03882 3.04014 -1.12250 0.98775 -3.07629 1.13641 -1.05244 -0.02759 -2.09807 1.99626 -0.06270 3.08136 -3.12791 0.01615 -3.08558 0.07935 -0.02280 -3.14106 0.01869 3.13551 -0.00767 3.13004 -3.14128 -0.00263 0.00444 -3.14071 0.00001 -3.13783 -0.00332 -3.14136 0.10149 -1.98891 2.19459 2.19379 0.10339 -1.99630 -1.95325 2.23953 0.13985 1.62391 -2.58111 -0.48536 -0.47062 1.60754 -2.57989 -2.61219 -0.53403 1.56172 -1.44472 2.70032 0.51551 0.66428 -1.47387 2.62451 2.79878 0.66063 -1.52418 1.01836 -1.10017 3.10861 3.04919 0.93066 -1.14375 -1.02481 3.13984 1.06544 -0.00565 3.13914 3.13834 -0.00006 -3.13605 0.00162 0.00146 3.13913 -2.14443 -0.02679 2.08487 1.00111 3.11874 -1.05277 0.00002 0.00010 -0.00009 -0.00015 0.00001 -0.00008 -0.00005 -0.00009 -0.00004 -0.00013 -0.00003 -0.00005 -0.00004 0.00000 -0.00003 -0.00015 0.00000 0.00001 -0.00006 -0.00007 0.00007 0.00002 -0.00003 -0.00001 0.00000 -0.00006 -0.00015 0.00012 -0.00006 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00005 -0.00009 -0.00004 0.00007 -0.00008 0.00001 -0.00002 -0.00003 -0.00001 0.00004 0.00004 -0.00002 -0.00011 0.00004 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00001 -0.00004 -0.00006 0.00002 -0.00002 0.00006 0.00002 -0.00001 -0.00003 -0.00002 0.00005 -0.00001 0.00001 0.00000 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00005 -0.00004 -0.00001 0.00004 0.00008 0.00003 0.00001 -0.00001 0.00002 0.00001 0.00005 0.00004 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00004 -0.00006 -0.00013 -0.00008 -0.00014 0.00019 0.00003 0.00022 0.00006 -0.00019 -0.00002 0.00009 0.00007 -0.00003 0.00005 -0.00009 0.00011 -0.00002 -0.00002 0.00008 -0.00012 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00005 0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00004 0.00006 -0.00003 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00003 0.00015 0.00033 -0.00016 0.00001 0.00006 0.00002 -0.00018 -0.00003 -0.00003 0.00003 0.00008 0.00003 0.00007 0.00009 -0.00003 0.00008 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1.95711 1.94490 1.93281 1.88251 1.78903 1.97613 1.83467 1.98241 1.96023 1.91387 1.86940 1.93686 1.94029 1.94024 1.88223 1.89443 2.23908 1.84299 2.20112 1.97545 2.10851 2.19903 1.92601 2.31774 2.03943 2.06432 2.07287 2.14598 2.22833 2.02872 2.02614 1.93321 1.91647 1.93074 1.91488 1.85640 1.91127 -1.80775 0.32875 2.44872 -0.62560 1.51694 -2.67749 -1.10857 0.90175 3.03897 3.04165 -1.12082 0.98945 -3.07639 1.13659 -1.05236 -0.02877 -2.09898 1.99526 -0.06548 3.07732 -3.12977 0.01303 -3.07966 0.08176 -0.01778 -3.13954 0.01414 3.13468 -0.00528 3.13177 -3.14150 -0.00135 0.00226 -3.13815 -0.00040 -3.13836 -0.00148 3.13893 0.10096 -1.99020 2.19342 2.19293 0.10177 -1.99780 -1.95418 2.23784 0.13827 1.62453 -2.57975 -0.48421 -0.46998 1.60893 -2.57872 -2.61159 -0.53269 1.56285 -1.44505 2.69983 0.51532 0.66376 -1.47454 2.62414 2.79814 0.65984 -1.52467 1.01769 -1.10089 3.10753 3.04898 0.93040 -1.14436 -1.02509 3.13951 1.06475 -0.00513 3.14020 3.13764 -0.00022 -3.13569 0.00212 0.00113 3.13893 -2.14519 -0.02755 2.08397 1.00021 3.11785 -1.05381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000053 0.009752 0.002313 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.229043e-06 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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 16 17 18 18 18 8 11 9 27 12 28 8 13 14 14 15 13 17 16 17 10 19 10 11 20 21 22 12 23 24 25 15 26 16 18 29 30 31 32 1.4632 1.4958 1.4668 0.9928 1.4675 0.9902 1.4886 1.3961 1.409 1.3471 1.412 1.3594 1.368 1.3744 1.3725 1.5581 1.1031 1.5548 1.5465 1.1013 1.1024 1.1001 1.5336 1.1017 1.1106 1.1114 1.4345 1.0891 1.4192 1.5045 1.0939 1.1054 1.1003 1.1057 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 8 9 12 8 8 13 14 13 16 1 1 1 4 4 10 2 2 2 10 10 11 8 8 8 9 9 21 1 1 1 9 9 12 3 3 3 11 11 24 4 4 6 4 4 5 5 5 13 7 7 15 6 6 7 16 16 16 30 30 31 1 2 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 27 28 13 14 14 15 17 17 4 10 19 10 19 19 10 11 20 11 20 20 9 21 22 21 22 22 9 12 23 12 23 23 11 24 25 24 25 25 6 15 15 5 26 26 13 16 16 15 18 18 7 29 29 30 31 32 31 32 32 108.2039 108.6033 109.6491 125.5005 127.8983 106.4357 104.4227 111.8835 119.2034 108.9957 106.8296 107.2647 113.0403 107.5072 113.0038 112.4896 111.2777 104.0317 103.1564 112.7807 113.3865 104.2966 110.376 112.153 111.4121 110.7702 107.8661 102.4904 113.2349 105.1175 113.5599 112.3146 109.6825 107.1312 110.9677 111.184 111.1507 107.8354 108.5381 128.2924 105.597 126.1105 113.1826 120.8072 125.995 110.3473 132.8028 116.8496 118.2792 118.7651 122.9554 127.6735 116.239 116.0872 110.7642 109.8033 110.6245 109.7155 106.3574 109.5148 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 11 8 8 8 27 27 27 28 28 28 13 13 13 14 14 14 8 8 14 14 8 8 13 13 15 15 14 14 17 17 13 13 17 17 16 16 1 1 1 4 4 4 19 19 19 2 2 2 11 11 11 20 20 20 2 2 2 10 10 10 20 20 20 1 1 1 9 9 9 23 23 23 4 4 6 6 5 5 13 13 7 7 7 15 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 8 8 8 11 11 11 9 9 9 12 12 12 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 15 15 13 13 17 17 16 16 17 17 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 4 10 19 9 12 23 10 11 20 11 24 25 1 10 19 1 10 19 6 15 6 15 5 26 5 26 4 26 13 16 4 15 7 29 15 18 6 29 9 21 22 9 21 22 9 21 22 8 21 22 8 21 22 8 21 22 1 12 23 1 12 23 1 12 23 3 24 25 3 24 25 3 24 25 5 16 5 16 7 18 7 18 30 31 32 30 31 -103.6242 18.826 140.2624 -35.8546 86.8722 -153.4148 -63.5151 51.6731 174.1118 174.1872 -64.3147 56.5941 -176.2584 65.1116 -60.3004 -1.5805 -120.2105 114.3775 -3.5924 176.549 -179.2158 0.9256 -176.7906 4.5462 -1.3062 -179.9694 1.0707 179.6516 -0.4395 179.3379 -179.982 -0.1506 0.2542 -179.9495 0.0004 -179.7843 -0.1902 180.0132 5.8149 -113.9564 125.7405 125.695 5.9237 -114.3794 -111.913 128.3157 8.0126 93.0433 -147.8868 -27.8093 -26.9644 92.1055 -147.817 -149.6674 -30.5975 89.48 -82.7762 154.7167 29.5366 38.0605 -84.4466 150.3733 160.3581 37.8511 -87.3291 58.3478 -63.0352 178.1102 174.7056 53.3227 -65.5319 -58.7173 179.8998 61.0452 -0.3238 179.8592 179.8136 -0.0034 -179.6823 0.0928 0.0838 179.8589 -122.8666 -1.5351 119.4545 57.3593 178.6908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 236.14269999999988 AuxInfo=1/0/N:18,10,12,17,14,16,9,11,8,15,13,7,6,5,4,3,2,1/CRV:4.3,5.3,6.3,10.3,11.3,12.2,13.2,14.2/rA:32OOONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s1s4;s2;s8s9;s1s9;s3s11;s4s6;s4s5;s5s13;s7s15;s6s7;s16;s8;s9;s10;s10;s11;s12;s12;s14;s2;s3;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.087190 0.000000 2.795613 4.758875 0.000000 2.372236 4.361303 4.668800 0.000000 4.119212 6.519352 5.581579 2.232758 0.000000 4.325605 5.229628 6.961723 2.429761 3.567738 0.000000 6.272086 7.616261 8.614217 4.022823 3.698720 2.440503 0.000000 1.438100 2.931429 4.074126 1.458322 3.633425 3.062804 5.163466 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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 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 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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 1.13233 0.85933 0.94446 0.90992 0.96034 1.23053 1.24854 0.15142 0.38329 0.40101 1.13227 0.85950 0.94283 0.90178 1.27819 1.11811 1.07446 0.47022 0.36638 0.27216 1.13229 0.85951 0.94437 0.90345 1.33901 0.99548 1.13050 0.49731 0.20635 0.40662 1.15913 0.83095 0.83378 0.67362 0.99085 1.00561 1.13193 0.06393 0.04553 0.40116 1.15972 0.83031 0.88543 0.73887 0.94561 1.10969 0.89008 -0.06945 0.24561 0.28450 1.15973 0.83031 0.88953 0.72379 1.02689 1.04166 0.87562 0.03204 0.12896 0.28405 1.15977 0.83027 0.89347 0.73446 1.14711 0.93701 0.85001 0.26345 -0.07352 0.27881 1.17438 0.81409 0.75168 0.53951 0.77503 0.86202 0.92383 -0.00955 0.12989 0.12829 1.17436 0.81407 0.74609 0.53286 0.92244 0.77202 0.89447 0.13161 0.01204 0.14933 1.17421 0.81413 0.73048 0.60879 0.87204 0.95443 0.88523 0.07154 0.32038 0.09260 1.17438 0.81395 0.75015 0.53374 0.77378 0.91117 0.90009 0.01021 0.07699 0.16291 1.17433 0.81419 0.74766 0.59733 0.96273 0.82229 0.84152 0.22749 0.07703 0.11601 1.17418 0.81395 0.77144 0.21782 0.86125 0.93380 0.85002 0.01658 0.06343 0.20246 1.17435 0.81409 0.78130 0.43702 0.95035 0.84139 0.80701 0.11089 0.12815 0.19434 1.17416 0.81383 0.76065 0.34507 0.95374 0.87034 0.85713 -0.06295 0.17373 0.22599 1.17442 0.81391 0.77523 0.33395 0.94169 0.89057 0.72972 0.06312 -0.07635 0.18227 1.17440 0.81417 0.78275 0.47205 0.86159 0.95786 0.76366 0.20578 0.18186 0.20600 1.17414 0.81428 0.72817 0.70185 0.90885 0.91999 0.93343 0.19605 0.17331 0.20987 0.52142 0.21391 0.52084 0.21333 0.51418 0.25276 0.50917 0.19381 0.51556 0.20021 0.52320 0.27912 0.52204 0.27120 0.51279 0.19837 0.49803 0.14237 0.49913 0.15081 0.52081 0.22823 0.50880 0.25065 0.50904 0.23702 0.50851 0.24810 -3.8220 1.2132 2.8173 4.9007 -105.0905 -109.6848 -104.3905 -6.7404 -8.6230 6.7145 1.2981 -3.2962 1.9981 -6.7404 -8.6230 6.7145 -47.4919 22.4876 -2.2640 -4.9551 73.6046 32.8987 0.5248 -11.3971 -1.8108 -26.5907 -5484.8917 -1257.9546 -270.6805 -101.6700 -93.1235 -252.8712 24.2834 2.2296 -5.4429 -1086.0539 -940.8349 -256.3753 89.5549 -25.4671 35.2274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.14269999999988 AuxInfo=1/0/N:18,10,12,17,14,16,9,11,8,15,13,7,6,5,4,3,2,1/CRV:4.3,5.3,6.3,10.3,11.3,12.2,13.2,14.2/rA:32OOONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s1s4;s2;s8s9;s1s9;s3s11;s4s6;s4s5;s5s13;s7s15;s6s7;s16;s8;s9;s10;s10;s11;s12;s12;s14;s2;s3;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.044630 0.000000 2.892364 4.882088 0.000000 2.403032 4.644181 3.865837 0.000000 4.178181 6.779245 4.300128 2.300962 0.000000 4.514045 5.741250 6.221348 2.479753 3.647053 0.000000 6.466166 8.091802 7.530883 4.092593 3.771691 2.459736 0.000000 1.463181 3.253760 3.867885 1.488552 3.736478 3.107114 5.235761 0.000000 2.372679 1.466781 3.822615 3.595665 5.587646 4.892428 7.078994 2.457999 0.000000 2.426694 2.512693 4.339594 2.541474 4.704416 3.362446 5.625087 1.558140 1.554820 0.000000 1.495792 2.487849 2.414815 3.282439 4.922003 5.259504 7.214410 2.397027 1.546488 2.429747 0.000000 2.529663 3.816336 1.467512 3.454766 4.461842 5.523034 7.088271 3.201074 2.576715 3.189582 1.533586 0.000000 3.748058 5.607466 5.107267 1.396128 2.336696 1.359373 2.719159 2.564885 4.580227 3.230947 4.557143 4.625916 0.000000 2.843529 5.548500 3.274022 1.409016 1.347103 3.578100 4.510563 2.603423 4.412506 3.698796 3.638864 3.374187 2.246703 0.000000 4.595181 6.813704 5.293690 2.254766 1.411993 2.490826 2.398216 3.704451 5.671254 4.475482 5.376970 5.110272 1.434515 2.180812 0.000000 5.966551 7.999845 6.645880 3.581036 2.594449 2.881545 1.374407 4.953755 6.873887 5.564955 6.724777 6.421373 2.431264 3.585711 1.419222 0.000000 5.818455 7.073682 7.295402 3.615419 4.103432 1.368030 1.372495 4.447457 6.194691 4.667667 6.551826 6.659828 2.259572 4.441485 2.716938 2.369281 0.000000 7.124816 9.346991 7.381883 4.822463 3.205095 4.384928 2.478465 6.270198 8.158555 6.941245 7.854107 7.360158 3.845755 4.467140 2.569227 1.504535 3.741267 0.000000 2.077452 3.556477 4.790504 2.102516 4.259196 3.118363 5.326249 1.103109 3.174099 2.233391 3.244789 4.239207 2.852482 3.243854 4.065758 5.195616 4.431744 6.553782 0.000000 3.355336 2.036608 4.142288 4.327650 6.144151 5.445881 7.517280 3.399355 1.101349 2.226327 2.226370 2.737953 5.189143 5.066463 6.209340 7.339319 6.659572 8.581970 4.186541 0.000000 3.130593 3.404106 4.418269 2.549829 4.389514 3.079297 5.090241 2.199790 2.210002 1.102358 2.960944 3.196889 2.947639 3.603711 4.058722 5.035566 4.232254 6.366505 3.005217 2.443847 0.000000 3.226463 2.590114 5.410455 3.255364 5.478753 3.375003 5.777682 2.220495 2.200154 1.100059 3.350129 4.257322 3.653321 4.560332 5.029311 5.962205 4.633452 7.415937 2.408238 2.773717 1.780279 0.000000 2.076225 2.591965 2.644466 4.243007 5.786920 6.275149 8.255368 3.275022 2.213415 3.374911 1.101708 2.168816 5.567223 4.473484 6.354693 7.730861 7.587843 8.822968 3.934312 2.781011 4.009179 4.154893 0.000000 2.836109 4.221853 2.133869 2.893938 3.770160 4.742884 6.145370 2.999124 2.800591 2.899243 2.194164 1.110580 3.851656 2.868003 4.271375 5.502055 5.778257 6.444574 4.099769 2.897212 2.564874 3.981817 3.100402 0.000000 3.462223 3.977350 2.137187 4.470695 5.450039 6.352426 7.922679 4.118057 2.845558 3.768638 2.152015 1.111400 5.558462 4.440519 6.056313 7.305289 7.466546 8.219581 5.145637 2.597988 3.700539 4.756166 2.484559 1.803733 0.000000 2.547775 5.427020 2.411116 2.177897 2.173764 4.567351 5.596607 2.892259 4.344689 4.008335 3.236561 2.895600 3.278934 1.089078 3.244468 4.627661 5.508606 5.378802 3.587578 5.004981 4.059150 4.963634 3.880800 2.720791 3.970268 0.000000 2.693659 0.992807 4.945638 4.472021 6.633307 5.653380 8.024805 3.000125 2.016489 2.720205 2.603437 4.099041 5.484899 5.369046 6.695647 7.909439 7.010697 9.257943 3.056695 2.869119 3.763773 2.751426 2.605922 4.540093 4.461736 5.222046 0.000000 3.829058 5.720615 0.990163 4.446239 4.460795 6.714744 7.775963 4.665741 4.578080 5.050193 3.287703 2.027618 5.555003 3.674909 5.536791 6.805889 7.678792 7.380780 5.632361 4.730080 4.949084 6.143800 3.533517 2.436676 2.393442 2.868112 5.866420 0.000000 6.594994 7.494818 8.235770 4.541606 5.196501 2.095585 2.097831 5.164266 6.742206 5.194650 7.288729 7.495372 3.254408 5.481533 3.810385 3.336648 1.093933 4.576204 5.035605 7.160657 4.787392 4.944021 8.314095 6.625583 8.243378 6.531762 7.454508 8.647503 0.000000 7.220207 9.443960 7.054942 5.017920 3.186809 4.904093 3.227039 6.488620 8.158066 7.068581 7.778656 7.079767 4.214470 4.479824 2.877378 2.159785 4.400381 1.105375 6.938837 8.478055 6.398136 7.659483 8.739107 6.141557 7.857891 5.286742 9.437229 6.914281 5.271103 0.000000 8.055032 10.123401 8.422378 5.696198 4.268449 4.839276 2.544535 7.093847 8.960937 7.665018 8.779157 8.317251 4.572811 5.488325 3.460337 2.143834 3.915442 1.100313 7.311871 9.350649 7.048805 8.033772 9.777094 7.360244 9.145264 6.437189 10.052484 8.420381 4.537313 1.803649 0.000000 7.211538 9.669509 7.462146 5.037188 3.220545 4.898483 3.206014 6.485250 8.532947 7.367299 8.074020 7.629698 4.222200 4.504203 2.894188 2.158253 4.382284 1.105672 6.686378 9.054858 6.921132 7.873842 8.969454 6.817794 8.558317 5.316510 9.481653 7.480475 5.246162 1.769962 1.801665 0.000000 0.8455264 0.2584411 0.2115493 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8388 LenP2D= 27740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.62D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -870.822606516422 -870.835891821093 -0.013285304671 -871.049593097704 -0.213701276612 -871.066844956858 -0.017251859153 -871.094413453794 -0.027568496937 -871.097356635838 -0.002943182044 -871.097494625531 -0.000137989693 -871.097519463883 -0.000024838351 -871.097521756868 -0.000002292985 -871.097538981131 -0.000017224264 -871.097539113101 -0.000000131970 -871.097539141186 -0.000000028086 -871.097539245994 -0.000000104808 -871.097539250533 -0.000000004539 -871.097539251174 -0.000000000641 -871.097539251228 -0.000000000054 -871.097539251243 -0.000000000015 -871.097539251 17 8.687423555956e+02 -4.738077923218e+03 1.646587234119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50367870e+00 4.77310496e-01 1.10841768e+00 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 8 8 8 7 7 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 0.013657223 0.012635000 -0.015804204 -0.021943481 -0.028160824 0.003070783 -0.000494570 0.011591630 -0.029431079 -0.032218582 -0.010311511 -0.004964559 0.014158452 0.037673309 0.007716640 -0.004000381 -0.009886714 -0.001616428 0.007141852 -0.004225591 -0.000247368 0.017123298 -0.009697223 -0.003845585 0.000233894 -0.000304415 0.003335502 0.010432254 0.005413356 0.014846007 -0.019024256 0.021892534 0.010367762 -0.002906473 -0.007713958 0.007991884 -0.016875456 -0.023691205 -0.006705992 -0.020007879 0.017363227 0.005316278 0.021770090 0.010093029 0.002661803 0.024447230 0.007185651 0.002060073 0.005516849 -0.022890936 -0.004269109 0.004042767 0.001850988 0.000924976 0.008403660 -0.008535741 -0.001049325 -0.004913877 -0.001543223 0.001290921 0.004330159 0.004822359 0.003718663 -0.002192128 -0.004118819 0.001392204 -0.007214454 -0.001814543 -0.001188948 0.008657807 -0.006245661 0.012516505 -0.008580549 -0.009182998 0.008613258 -0.003189620 0.001634839 -0.002326252 0.006780367 -0.003924479 -0.015338945 -0.004871200 0.016706171 0.000881124 0.002411084 -0.006725042 -0.001263324 -0.001616026 0.006788093 0.004425107 0.002151707 -0.004507695 -0.000854868 -0.001209764 0.007830391 -0.002223506 0.037673309 0.011574996 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -871.124874132329 -871.125122041074 -0.000247908745 -871.125107525862 0.000014515212 -871.125127775373 -0.000020249511 -871.125297327713 -0.000169552340 -871.125295125506 0.000002202207 -871.125298064216 -0.000002938710 -871.125298041007 0.000000023209 -871.125298090260 -0.000000049253 -871.125298090592 -0.000000000332 -871.125298090672 -0.000000000080 -871.125298090665 0.000000000007 -871.125298091 12 8.672673208670e+02 -4.737814954556e+03 1.647592594189e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799590 -18.785989 -18.778125 -14.074046 -14.019268 -14.007377 -14.004510 -10.019751 -9.985301 -9.982259 -9.977294 -9.974860 -9.974071 -9.966689 -9.966096 -9.945232 -9.927222 -9.892527 -0.991782 -0.959689 -0.951496 -0.942682 -0.902387 -0.842717 -0.812132 -0.738283 -0.721361 -0.717997 -0.665143 -0.642764 -0.597382 -0.594815 -0.585242 -0.563972 -0.522334 -0.508643 -0.503978 -0.478969 -0.471718 -0.461568 -0.452496 -0.439642 -0.425812 -0.414325 -0.410670 -0.400639 -0.391983 -0.386208 -0.374745 -0.359594 -0.351427 -0.350082 -0.341414 -0.339592 -0.322646 -0.304215 -0.293252 -0.291798 -0.269714 -0.258865 -0.247436 -0.245133 -0.236818 -0.230957 -0.228153 -0.202486 -0.082625 -0.050311 -0.016958 0.004532 0.021839 0.038978 0.049326 0.072453 0.078084 0.084509 0.088630 0.095050 0.104016 0.108469 0.115972 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22.453541 22.495548 22.501473 22.543083 22.576768 22.596415 22.631521 22.633135 22.712541 31.477685 31.512404 31.519533 31.555961 41.454991 41.500359 41.526056 29.117189 29.118947 29.118059 22.043719 22.045941 22.047009 22.046108 15.960422 15.952414 15.959581 15.957523 15.959030 15.954802 15.955996 15.955966 15.951244 15.955412 15.955171 2.187645 1.953637 2.542484 2.547122 1.864253 2.025306 2.128629 1.733357 1.797350 1.679214 1.608195 1.742396 1.588440 1.741188 1.649559 1.630847 1.622022 1.549768 1.340947 1.578262 1.471638 1.528276 1.560193 1.297382 1.419501 1.297457 1.549322 1.309979 1.509226 1.554193 1.149631 1.457834 1.295486 1.310139 1.198967 1.408729 2.057351 2.169380 2.175064 1.559467 1.997246 2.161792 2.188840 1.696094 2.257056 1.988563 1.555953 1.943744 1.694415 1.845554 1.920136 1.767131 1.510298 2.057226 1.711860 1.619302 1.895222 1.802257 1.583427 1.769644 1.308977 1.468193 1.427865 1.505026 1.625882 1.570088 1.710533 1.655223 1.367392 1.829069 1.704369 1.717072 1.156924 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80.073053 80.071404 80.068653 80.068739 105.852117 105.848842 105.843085 8.672673208670D+02 PT3163S 2017-06-28T16:31:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N N 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 -0.221160 -0.415906 -0.414903 -0.136480 -0.020369 0.007422 -0.020837 -0.089183 -0.149289 -0.523833 -0.107373 -0.380572 0.095078 -0.238884 -0.111692 0.171475 -0.420127 -0.759941 0.264668 0.265833 0.233060 0.297021 0.284234 0.197682 0.206762 0.288835 0.359600 0.350058 0.250960 0.240540 0.253938 0.243386 0.00000 -14.00738 -14.00451 -10.01975 -9.98530 -9.98226 -9.97729 -9.97486 -9.97407 -9.96669 -9.96610 -9.94523 -9.92722 -9.89253 -0.99178 -0.95969 -0.95150 -0.94268 -0.90239 -0.84272 -0.81213 -0.73828 -0.72136 -0.71800 -0.66514 -0.64276 -0.59738 -0.59481 -0.58524 -0.56397 -0.52233 -0.50864 -0.50398 -0.47897 -0.47172 -0.46157 -0.45250 -0.43964 -0.42581 -0.41433 -0.41067 -0.40064 -0.39198 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195 196 197 198 199 200 201 202 203 204 205 206 207 208 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79959 -18.78599 -18.77813 -14.07405 -14.01927 -14.00738 -14.00451 -10.01975 -9.98530 -9.98226 -9.97729 -9.97486 -9.97407 -9.96669 -9.96610 -9.94523 -9.92722 -9.89253 -0.99178 -0.95969 -0.95150 -0.94268 -0.90239 -0.84272 -0.81213 -0.73828 -0.72136 -0.71800 -0.66514 -0.64276 -0.59738 -0.59481 -0.58524 -0.56397 -0.52233 -0.50864 -0.50398 -0.47897 -0.47172 -0.46157 -0.45250 -0.43964 -0.42581 -0.41433 -0.41067 -0.40064 -0.39198 -0.38621 -0.37475 -0.35959 -0.35143 -0.35008 -0.34141 -0.33959 -0.32265 -0.30422 -0.29325 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13245 0.85927 0.95114 0.92032 1.02215 1.24448 1.12957 0.22930 0.40442 0.35363 1.13236 0.85943 0.94794 0.91157 1.22227 1.19412 1.01894 0.46202 0.43871 0.23791 1.13236 0.85949 0.94485 0.92398 1.35451 0.95643 1.12268 0.53078 0.20244 0.41645 1.15924 0.83090 0.83209 0.70764 0.98696 0.98444 1.10987 0.11416 0.07558 0.39510 1.15986 0.83021 0.89167 0.77742 0.91378 1.10127 0.87906 -0.02824 0.27412 0.26763 1.15977 0.83029 0.88827 0.74399 0.99981 1.05811 0.86774 0.03029 0.16817 0.26545 1.15980 0.83029 0.89152 0.74891 1.12996 0.91988 0.86610 0.28506 -0.08513 0.29779 1.17449 0.81405 0.75241 0.55642 0.74325 0.83006 0.94159 0.02085 0.08270 0.14932 1.17446 0.81408 0.74366 0.55403 0.83649 0.79781 0.90743 0.07717 0.02653 0.20525 1.17428 0.81418 0.72878 0.63264 0.86615 0.93832 0.87364 0.07380 0.26587 0.14840 1.17448 0.81392 0.75002 0.55527 0.85656 0.89995 0.78577 0.15618 0.02234 0.09058 1.17439 0.81424 0.74238 0.62662 0.96181 0.76505 0.86554 0.22558 0.05458 0.13559 1.17427 0.81403 0.76742 0.26573 0.84146 0.92131 0.83430 0.01638 0.06802 0.19247 1.17447 0.81406 0.78449 0.47296 0.94370 0.80569 0.80022 0.09738 0.12325 0.19580 1.17428 0.81389 0.75683 0.41157 0.92690 0.85100 0.84094 -0.05131 0.14897 0.20908 1.17448 0.81395 0.77272 0.36874 0.91072 0.88589 0.73530 0.07012 -0.08733 0.18969 1.17446 0.81421 0.78211 0.48345 0.84682 0.94181 0.76776 0.19685 0.17636 0.21026 1.17417 0.81430 0.72662 0.71367 0.90955 0.90240 0.93075 0.19978 0.16418 0.21619 0.51645 0.21285 0.51688 0.23635 0.50999 0.24167 0.50752 0.20756 0.51205 0.20195 0.51506 0.26638 0.51249 0.26988 0.50110 0.16687 0.48555 0.16234 0.48680 0.15626 0.51514 0.23817 0.50451 0.25588 0.50644 0.24337 0.50396 0.25322 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 O O O N N 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 -0.246737 -0.425271 -0.443968 -0.195976 -0.066775 -0.011894 -0.044170 -0.065143 -0.136901 -0.516059 -0.105087 -0.365785 0.104607 -0.212020 -0.082154 0.165712 -0.394073 -0.751622 0.270700 0.246776 0.248334 0.284921 0.285999 0.218565 0.217630 0.332031 0.352106 0.356945 0.246687 0.239611 0.250193 0.242820 0.00000 -1.07630594e+00 3.44094538e-01 8.07745551e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7357 0.8746 2.0531 3.5305 -114.4389 -106.9286 -102.8482 -4.0787 -6.8006 9.6890 -6.3670 1.1433 5.2237 -4.0787 -6.8006 9.6890 31.9875 11.7140 -2.2525 14.3188 53.4288 2.2594 -3.3380 -7.4866 7.3584 -23.9498 -5185.4852 -1363.4015 -337.4852 -231.9265 -130.7296 -339.1275 97.8878 -101.9874 41.4737 -1061.6909 -830.3392 -268.1426 114.0462 -14.1264 -38.3089 0 -871.1252981 8.576E-9 1.002E-4 -4.7337157,0.8500107,3.883705,-3.032389,-5.0560555,7.2035603 C01 [X(C11H14N4O3)] -1.0763059 0.3440945 0.8077456 @ 0.000064025 0.000089192 -0.000117025 0.000048779 0.000016648 -0.000111842 -0.000102611 0.000071078 0.000009662 0.000136927 -0.000144600 -0.000058363 0.000018005 -0.000103253 -0.000377787 0.000000730 0.000007755 -0.000057619 0.000005027 -0.000038747 -0.000096891 -0.000068568 -0.000096196 -0.000155025 -0.000144615 0.000016038 -0.000001573 0.000086813 0.000223894 -0.000127669 -0.000018741 -0.000101289 0.000122326 0.000036523 -0.000066665 0.000047088 0.000046182 0.000160120 0.000175815 0.000068719 0.000003428 0.000470204 -0.000103288 -0.000138061 0.000003048 -0.000035894 0.000051672 -0.000050578 -0.000090321 0.000073682 0.000293598 -0.000066523 0.000019438 0.000011232 0.000010512 -0.000013317 0.000014593 0.000059012 -0.000017094 -0.000051928 0.000049432 -0.000036455 0.000071268 -0.000023538 -0.000019141 -0.000026296 0.000010744 0.000012842 0.000012614 -0.000018152 0.000033099 0.000040094 0.000003515 0.000032425 -0.000079704 -0.000110915 0.000078747 0.000024330 0.000007635 0.000031515 0.000158629 0.000055439 -0.000079439 -0.000029906 0.000021449 -0.000017546 -0.000127604 0.000015322 -0.000021266 0.000006189 0.000010015 0.000010845 0.000004051 0.000028361 -0.000039347 0.000005067 236.14269999999988 AuxInfo=1/0/N:18,10,12,17,14,16,9,11,8,15,13,7,6,5,4,3,2,1/CRV:4.3,5.3,6.3,10.3,11.3,12.2,13.2,14.2/rA:32OOONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s1s4;s2;s8s9;s1s9;s3s11;s4s6;s4s5;s5s13;s7s15;s6s7;s16;s8;s9;s10;s10;s11;s12;s12;s14;s2;s3;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000097184 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H14N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.14269999999988 0 1 AuxInfo=1/0/N:18,10,12,17,14,16,9,11,8,15,13,7,6,5,4,3,2,1/CRV:4.3,5.3,6.3,10.3,11.3,12.2,13.2,14.2/rA:32OOONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s1s4;s2;s8s9;s1s9;s3s11;s4s6;s4s5;s5s13;s7s15;s6s7;s16;s8;s9;s10;s10;s11;s12;s12;s14;s2;s3;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28415.inp" -scrdir="/scratch/" chk=000097184-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000097184 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 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| 0.000459 0.000121 0.089945 0.030490 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.283594e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1351.8297148684 208 488 208 66 66 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 32 32 32 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 0 236.14269999999988 AuxInfo=1/0/N:18,10,12,17,14,16,9,11,8,15,13,7,6,5,4,3,2,1/CRV:4.3,5.3,6.3,10.3,11.3,12.2,13.2,14.2/rA:32OOONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s1s4;s2;s8s9;s1s9;s3s11;s4s6;s4s5;s5s13;s7s15;s6s7;s16;s8;s9;s10;s10;s11;s12;s12;s14;s2;s3;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.044630 0.000000 2.892363 4.882088 0.000000 2.403032 4.644181 3.865836 0.000000 4.178181 6.779246 4.300127 2.300962 0.000000 4.514046 5.741251 6.221348 2.479754 3.647054 0.000000 6.466166 8.091802 7.530881 4.092593 3.771691 2.459736 0.000000 1.463181 3.253761 3.867884 1.488552 3.736478 3.107114 5.235761 0.000000 2.372679 1.466781 3.822614 3.595665 5.587647 4.892429 7.078994 2.457999 0.000000 2.426694 2.512693 4.339594 2.541475 4.704417 3.362447 5.625087 1.558140 1.554820 0.000000 1.495792 2.487848 2.414815 3.282439 4.922004 5.259504 7.214410 2.397027 1.546487 2.429747 0.000000 2.529662 3.816336 1.467512 3.454765 4.461842 5.523034 7.088271 3.201074 2.576715 3.189583 1.533587 0.000000 3.748058 5.607466 5.107266 1.396128 2.336697 1.359373 2.719158 2.564885 4.580228 3.230948 4.557143 4.625915 0.000000 2.843530 5.548500 3.274022 1.409016 1.347103 3.578101 4.510562 2.603424 4.412507 3.698797 3.638865 3.374187 2.246703 0.000000 4.595181 6.813704 5.293689 2.254766 1.411994 2.490826 2.398215 3.704451 5.671254 4.475482 5.376970 5.110272 1.434514 2.180811 0.000000 5.966551 7.999845 6.645879 3.581036 2.594448 2.881546 1.374407 4.953755 6.873887 5.564956 6.724777 6.421373 2.431264 3.585710 1.419221 0.000000 5.818455 7.073682 7.295401 3.615420 4.103432 1.368030 1.372496 4.447457 6.194691 4.667667 6.551826 6.659828 2.259572 4.441486 2.716939 2.369282 0.000000 7.124816 9.346991 7.381883 4.822463 3.205096 4.384929 2.478465 6.270198 8.158556 6.941246 7.854108 7.360158 3.845756 4.467140 2.569227 1.504535 3.741268 0.000000 2.077452 3.556477 4.790503 2.102515 4.259196 3.118363 5.326249 1.103109 3.174099 2.233390 3.244788 4.239206 2.852481 3.243854 4.065758 5.195616 4.431743 6.553782 0.000000 3.355337 2.036608 4.142288 4.327650 6.144152 5.445881 7.517279 3.399355 1.101349 2.226327 2.226371 2.737954 5.189143 5.066464 6.209340 7.339319 6.659571 8.581970 4.186540 0.000000 3.130593 3.404106 4.418269 2.549830 4.389515 3.079297 5.090240 2.199791 2.210002 1.102358 2.960944 3.196889 2.947640 3.603712 4.058722 5.035566 4.232254 6.366505 3.005217 2.443847 0.000000 3.226463 2.590114 5.410455 3.255364 5.478753 3.375003 5.777682 2.220495 2.200154 1.100058 3.350128 4.257322 3.653321 4.560333 5.029311 5.962205 4.633452 7.415937 2.408238 2.773716 1.780279 0.000000 2.076225 2.591965 2.644466 4.243007 5.786920 6.275150 8.255368 3.275022 2.213415 3.374911 1.101708 2.168816 5.567223 4.473484 6.354694 7.730861 7.587843 8.822968 3.934313 2.781012 4.009180 4.154893 0.000000 2.836109 4.221854 2.133869 2.893938 3.770160 4.742884 6.145369 2.999124 2.800591 2.899243 2.194165 1.110580 3.851656 2.868004 4.271374 5.502055 5.778257 6.444574 4.099769 2.897212 2.564875 3.981817 3.100403 0.000000 3.462223 3.977350 2.137187 4.470695 5.450039 6.352427 7.922679 4.118057 2.845558 3.768638 2.152016 1.111401 5.558462 4.440520 6.056313 7.305289 7.466547 8.219582 5.145638 2.597989 3.700539 4.756166 2.484559 1.803733 0.000000 2.547775 5.427020 2.411116 2.177896 2.173764 4.567352 5.596606 2.892258 4.344689 4.008335 3.236561 2.895599 3.278934 1.089078 3.244468 4.627660 5.508606 5.378802 3.587578 5.004981 4.059150 4.963634 3.880800 2.720791 3.970268 0.000000 2.693660 0.992808 4.945637 4.472021 6.633307 5.653379 8.024804 3.000125 2.016489 2.720204 2.603436 4.099041 5.484899 5.369046 6.695647 7.909439 7.010697 9.257943 3.056694 2.869119 3.763773 2.751426 2.605923 4.540093 4.461736 5.222046 0.000000 3.829057 5.720616 0.990164 4.446238 4.460795 6.714745 7.775962 4.665741 4.578079 5.050193 3.287704 2.027618 5.555003 3.674910 5.536791 6.805888 7.678792 7.380780 5.632360 4.730081 4.949085 6.143800 3.533517 2.436676 2.393443 2.868112 5.866421 0.000000 6.594995 7.494819 8.235769 4.541607 5.196502 2.095585 2.097832 5.164266 6.742207 5.194650 7.288729 7.495372 3.254408 5.481534 3.810385 3.336648 1.093933 4.576204 5.035605 7.160657 4.787393 4.944021 8.314095 6.625583 8.243379 6.531762 7.454507 8.647504 0.000000 7.220207 9.443960 7.054942 5.017920 3.186809 4.904093 3.227038 6.488620 8.158066 7.068582 7.778657 7.079767 4.214470 4.479823 2.877378 2.159785 4.400381 1.105374 6.938836 8.478055 6.398136 7.659483 8.739107 6.141557 7.857892 5.286742 9.437229 6.914281 5.271103 0.000000 8.055032 10.123401 8.422378 5.696198 4.268448 4.839276 2.544534 7.093847 8.960936 7.665018 8.779157 8.317250 4.572810 5.488324 3.460337 2.143834 3.915443 1.100312 7.311870 9.350649 7.048805 8.033772 9.777094 7.360243 9.145264 6.437189 10.052484 8.420381 4.537313 1.803649 0.000000 7.211538 9.669509 7.462145 5.037188 3.220545 4.898483 3.206013 6.485250 8.532947 7.367300 8.074021 7.629698 4.222200 4.504203 2.894188 2.158252 4.382284 1.105672 6.686378 9.054858 6.921132 7.873842 8.969454 6.817794 8.558318 5.316510 9.481652 7.480474 5.246162 1.769962 1.801665 0.000000 C11H14N4O3 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 0 236.14269999999988 AuxInfo=1/0/N:18,10,12,17,14,16,9,11,8,15,13,7,6,5,4,3,2,1/CRV:4.3,5.3,6.3,10.3,11.3,12.2,13.2,14.2/rA:32OOONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s1s4;s2;s8s9;s1s9;s3s11;s4s6;s4s5;s5s13;s7s15;s6s7;s16;s8;s9;s10;s10;s11;s12;s12;s14;s2;s3;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8455263 0.2584411 0.2115492 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= 9316 NPrTT= 48006 LenC2= 8388 LenP2D= 27740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.62D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -870.872769356332 -870.862220904673 0.010548451659 -871.074596194124 -0.212375289451 -871.078961321340 -0.004365127216 -871.121458774992 -0.042497453652 -871.125108363994 -0.003649589002 -871.125299852532 -0.000191488538 -871.125335962527 -0.000036109996 -871.125339185190 -0.000003222663 -871.125289101437 0.000050083754 -871.125289283387 -0.000000181951 -871.125289307597 -0.000000024210 -871.125289469738 -0.000000162141 -871.125289480102 -0.000000010364 -871.125289480941 -0.000000000839 -871.125289481051 -0.000000000110 -871.125289481049 0.000000000001 -871.125289481 17 8.672673889851e+02 -4.737814944491e+03 1.647592551156e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811824. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.47D-15 1.01D-09 XBig12= 3.26D+02 1.16D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.47D-15 1.01D-09 XBig12= 1.50D+02 2.20D+00. 96 vectors produced by pass 2 Test12= 9.47D-15 1.01D-09 XBig12= 6.82D-01 7.66D-02. 96 vectors produced by pass 3 Test12= 9.47D-15 1.01D-09 XBig12= 2.81D-04 1.97D-03. 73 vectors produced by pass 4 Test12= 9.47D-15 1.01D-09 XBig12= 6.82D-08 2.73D-05. 10 vectors produced by pass 5 Test12= 9.47D-15 1.01D-09 XBig12= 6.23D-12 1.98D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.01D-09 XBig12= 1.02D-15 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 469 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.088 -2.431 158.511 9.166 -3.039 96.717 337.066 -9.747 314.995 33.631 -16.300 169.980 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2074.400S 2017-06-28T16:40:18.000+02:00 -18.79960 -18.78598 -18.77813 -14.07405 -14.01926 -14.00738 -14.00451 -10.01975 -9.98530 -9.98226 -9.97729 -9.97485 -9.97407 -9.96669 -9.96610 -9.94523 -9.92722 -9.89253 -0.99179 -0.95969 -0.95149 -0.94268 -0.90238 -0.84272 -0.81213 -0.73828 -0.72136 -0.71800 -0.66514 -0.64276 -0.59738 -0.59481 -0.58524 -0.56397 -0.52234 -0.50864 -0.50397 -0.47897 -0.47172 -0.46157 -0.45250 -0.43964 -0.42581 -0.41432 -0.41067 -0.40064 -0.39198 -0.38621 -0.37475 -0.35959 -0.35143 -0.35009 -0.34142 -0.33959 -0.32265 -0.30421 -0.29325 -0.29180 -0.26971 -0.25887 -0.24743 -0.24513 -0.23682 -0.23096 -0.22815 -0.20248 -0.08262 -0.05031 -0.01696 0.00454 0.02184 0.03900 0.04932 0.07245 0.07808 0.08451 0.08863 0.09505 0.10402 0.10847 0.11598 0.12228 0.12802 0.13410 0.13885 0.14284 0.15219 0.16032 0.17215 0.18136 0.18921 0.19257 0.19406 0.20437 0.20633 0.21359 0.21925 0.22698 0.23445 0.24818 0.25028 0.25470 0.26474 0.26973 0.27546 0.27916 0.28860 0.29951 0.31312 0.32424 0.32777 0.33740 0.33916 0.35092 0.35545 0.36096 0.36936 0.37083 0.37844 0.38371 0.39659 0.40197 0.40311 0.41797 0.42551 0.43674 0.44148 0.45254 0.46411 0.47587 0.50131 0.51227 0.52606 0.53630 0.54357 0.57212 0.59225 0.59700 0.62234 0.63271 0.63971 0.65649 0.66719 0.68267 0.69242 0.71951 0.72925 0.73775 0.76155 0.76865 0.80906 0.82051 0.82846 0.84774 0.85171 0.85671 0.88790 0.89947 0.90411 0.92240 0.95123 0.95931 0.97854 0.99027 1.01005 1.01504 1.04538 1.05404 1.06376 1.08075 1.09843 1.10934 1.11781 1.12958 1.14496 1.15693 1.18299 1.20042 1.23873 1.25864 1.28058 1.30883 1.38168 1.39616 1.43369 1.47848 1.54685 1.65419 1.67926 1.76804 22.35524 22.40750 22.45354 22.49555 22.50148 22.54308 22.57677 22.59642 22.63152 22.63314 22.71254 31.47769 31.51240 31.51953 31.55596 41.45500 41.50036 41.52605 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 O O O N N 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 -0.246822 -0.425283 -0.443947 -0.196128 -0.066790 -0.011898 -0.044133 -0.064798 -0.136862 -0.516221 -0.105008 -0.365835 0.104553 -0.211967 -0.082048 0.165617 -0.394086 -0.751689 0.270680 0.246743 0.248365 0.284936 0.286009 0.218561 0.217613 0.332036 0.352104 0.356936 0.246678 0.239630 0.250217 0.242839 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N N N C C C C C C C C C C C -0.246822 -0.073178 -0.087012 -0.196128 -0.066790 -0.011898 -0.044133 0.205881 0.109881 0.017080 0.181001 0.070338 0.104553 0.120069 -0.082048 0.165617 -0.147408 -0.019003 0.00000 -1.00547527e+00 3.97538896e-01 8.71570914e-01 1.97087688e+02 -2.43112621e+00 1.58511098e+02 9.16608227e+00 -3.03881601e+00 9.67171795e+01 -9.5379 -3.3679 -0.0004 0.0002 0.0005 8.9441 23.0725 34.0375 47.4536 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2241 34.0249 47.4487 74.5698 94.2364 110.0158 142.7184 165.1993 189.0247 218.8879 248.3763 262.4198 278.6650 289.9969 318.1624 322.0982 375.7873 393.6860 452.4166 507.0291 509.4010 526.9900 549.1429 604.0809 622.5094 639.9537 674.5013 709.8951 720.3515 760.1289 792.3145 799.8304 844.2272 848.4975 874.9568 902.2218 922.0839 927.8439 930.8393 965.4398 977.2804 1009.5525 1013.9768 1040.7844 1042.0786 1063.1964 1077.0598 1123.5249 1150.7180 1154.9435 1185.9691 1201.8437 1206.4689 1228.1150 1237.2572 1246.9044 1266.2469 1270.6415 1285.7365 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